Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/82918/Gau-23563.inp" -scrdir="/home/scan-user-1/run/82918/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23564. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 16-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5744813.cx1b/rwf ---------------------------------------------------------------------- #n B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiri calDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Title ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 5.85515 0.50511 -0.53307 C 3.92356 1.92822 -0.60145 C 3.99347 3.30255 0.15469 C 2.5658 -0.26649 1.09545 C 6.5807 3.49086 0.14183 C 5.30908 5.09729 1.47965 C 5.2887 3.63518 0.95953 C 4.69514 0.67565 -0.12659 C 4.03925 -0.47645 0.69842 C 2.1166 -1.01479 2.35281 C 2.8374 -2.34201 2.54702 C 4.36879 -2.16181 2.72016 C 4.93402 -0.87225 1.97079 C 5.21691 0.31076 2.9771 C 5.7303 1.57024 2.34395 C 4.99036 2.66488 2.09697 C 3.54898 2.87396 2.51463 C 2.89115 3.38817 1.2328 H 5.93259 -1.12189 1.5797 C 4.06345 -1.61784 -0.37165 S 4.68256 -2.20145 4.56336 C 4.93252 -3.98145 4.71126 C 5.85866 -4.36984 3.58497 S 5.18962 -3.70042 2.04112 H 4.33219 2.1201 -1.60543 H 2.88313 1.64845 -0.80085 H 3.80198 4.08571 -0.59109 H 2.33329 0.78133 1.24831 H 1.91352 -0.56695 0.26394 H 7.4589 3.71777 0.75835 H 6.57999 4.19198 -0.70136 H 6.74876 2.50547 -0.27778 H 6.20837 5.28013 2.08052 H 4.4578 5.36455 2.11163 H 5.31726 5.80396 0.64139 H 1.03559 -1.19065 2.29319 H 2.2658 -0.38404 3.23611 H 2.59349 -2.97886 1.68918 H 2.38421 -2.86632 3.39901 H 6.00673 0.00457 3.6746 H 4.33471 0.51276 3.58852 H 6.72094 1.47709 1.89834 H 3.4873 3.62456 3.31027 H 3.04564 1.98146 2.88267 H 1.98312 2.83939 0.96866 H 2.57198 4.42875 1.37129 H 3.65123 -1.26394 -1.32627 H 3.47411 -2.49304 -0.09902 H 5.08684 -1.9536 -0.57658 H 3.96948 -4.49946 4.6479 H 5.37555 -4.21623 5.68353 H 5.93975 -5.45822 3.50582 H 6.86912 -3.97477 3.73901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2409 estimate D2E/DX2 ! ! R2 R(2,3) 1.5702 estimate D2E/DX2 ! ! R3 R(2,8) 1.5459 estimate D2E/DX2 ! ! R4 R(2,25) 1.1008 estimate D2E/DX2 ! ! R5 R(2,26) 1.0957 estimate D2E/DX2 ! ! R6 R(3,7) 1.5608 estimate D2E/DX2 ! ! R7 R(3,18) 1.5443 estimate D2E/DX2 ! ! R8 R(3,27) 1.0983 estimate D2E/DX2 ! ! R9 R(4,9) 1.5404 estimate D2E/DX2 ! ! R10 R(4,10) 1.5306 estimate D2E/DX2 ! ! R11 R(4,28) 1.0841 estimate D2E/DX2 ! ! R12 R(4,29) 1.0987 estimate D2E/DX2 ! ! R13 R(5,7) 1.5358 estimate D2E/DX2 ! ! R14 R(5,30) 1.0967 estimate D2E/DX2 ! ! R15 R(5,31) 1.0966 estimate D2E/DX2 ! ! R16 R(5,32) 1.0841 estimate D2E/DX2 ! ! R17 R(6,7) 1.552 estimate D2E/DX2 ! ! R18 R(6,33) 1.0969 estimate D2E/DX2 ! ! R19 R(6,34) 1.0934 estimate D2E/DX2 ! ! R20 R(6,35) 1.0964 estimate D2E/DX2 ! ! R21 R(7,16) 1.5246 estimate D2E/DX2 ! ! R22 R(8,9) 1.5615 estimate D2E/DX2 ! ! R23 R(9,13) 1.6051 estimate D2E/DX2 ! ! R24 R(9,20) 1.5647 estimate D2E/DX2 ! ! R25 R(10,11) 1.5228 estimate D2E/DX2 ! ! R26 R(10,36) 1.0968 estimate D2E/DX2 ! ! R27 R(10,37) 1.0956 estimate D2E/DX2 ! ! R28 R(11,12) 1.5516 estimate D2E/DX2 ! ! R29 R(11,38) 1.0959 estimate D2E/DX2 ! ! R30 R(11,39) 1.0983 estimate D2E/DX2 ! ! R31 R(12,13) 1.595 estimate D2E/DX2 ! ! R32 R(12,21) 1.8701 estimate D2E/DX2 ! ! R33 R(12,24) 1.8714 estimate D2E/DX2 ! ! R34 R(13,14) 1.5787 estimate D2E/DX2 ! ! R35 R(13,19) 1.1011 estimate D2E/DX2 ! ! R36 R(14,15) 1.5002 estimate D2E/DX2 ! ! R37 R(14,40) 1.0973 estimate D2E/DX2 ! ! R38 R(14,41) 1.0922 estimate D2E/DX2 ! ! R39 R(15,16) 1.3442 estimate D2E/DX2 ! ! R40 R(15,42) 1.0902 estimate D2E/DX2 ! ! R41 R(16,17) 1.5152 estimate D2E/DX2 ! ! R42 R(17,18) 1.5298 estimate D2E/DX2 ! ! R43 R(17,43) 1.0956 estimate D2E/DX2 ! ! R44 R(17,44) 1.0887 estimate D2E/DX2 ! ! R45 R(18,45) 1.0934 estimate D2E/DX2 ! ! R46 R(18,46) 1.0972 estimate D2E/DX2 ! ! R47 R(20,47) 1.0984 estimate D2E/DX2 ! ! R48 R(20,48) 1.0898 estimate D2E/DX2 ! ! R49 R(20,49) 1.0964 estimate D2E/DX2 ! ! R50 R(21,22) 1.8035 estimate D2E/DX2 ! ! R51 R(22,23) 1.509 estimate D2E/DX2 ! ! R52 R(22,50) 1.0954 estimate D2E/DX2 ! ! R53 R(22,51) 1.0939 estimate D2E/DX2 ! ! R54 R(23,24) 1.8109 estimate D2E/DX2 ! ! R55 R(23,52) 1.0943 estimate D2E/DX2 ! ! R56 R(23,53) 1.0958 estimate D2E/DX2 ! ! A1 A(3,2,8) 122.6193 estimate D2E/DX2 ! ! A2 A(3,2,25) 105.671 estimate D2E/DX2 ! ! A3 A(3,2,26) 110.696 estimate D2E/DX2 ! ! A4 A(8,2,25) 103.6574 estimate D2E/DX2 ! ! A5 A(8,2,26) 108.842 estimate D2E/DX2 ! ! A6 A(25,2,26) 103.357 estimate D2E/DX2 ! ! A7 A(2,3,7) 118.1521 estimate D2E/DX2 ! ! A8 A(2,3,18) 110.6677 estimate D2E/DX2 ! ! A9 A(2,3,27) 106.8206 estimate D2E/DX2 ! ! A10 A(7,3,18) 102.7411 estimate D2E/DX2 ! ! A11 A(7,3,27) 110.0526 estimate D2E/DX2 ! ! A12 A(18,3,27) 108.0638 estimate D2E/DX2 ! ! A13 A(9,4,10) 115.2032 estimate D2E/DX2 ! ! A14 A(9,4,28) 111.9147 estimate D2E/DX2 ! ! A15 A(9,4,29) 109.6056 estimate D2E/DX2 ! ! A16 A(10,4,28) 107.0827 estimate D2E/DX2 ! ! A17 A(10,4,29) 108.2871 estimate D2E/DX2 ! ! A18 A(28,4,29) 104.1044 estimate D2E/DX2 ! ! A19 A(7,5,30) 110.7863 estimate D2E/DX2 ! ! A20 A(7,5,31) 110.4115 estimate D2E/DX2 ! ! A21 A(7,5,32) 114.9544 estimate D2E/DX2 ! ! A22 A(30,5,31) 107.4862 estimate D2E/DX2 ! ! A23 A(30,5,32) 106.3499 estimate D2E/DX2 ! ! A24 A(31,5,32) 106.4766 estimate D2E/DX2 ! ! A25 A(7,6,33) 110.5716 estimate D2E/DX2 ! ! A26 A(7,6,34) 114.441 estimate D2E/DX2 ! ! A27 A(7,6,35) 110.553 estimate D2E/DX2 ! ! A28 A(33,6,34) 106.3163 estimate D2E/DX2 ! ! A29 A(33,6,35) 107.7736 estimate D2E/DX2 ! ! A30 A(34,6,35) 106.8683 estimate D2E/DX2 ! ! A31 A(3,7,5) 113.7997 estimate D2E/DX2 ! ! A32 A(3,7,6) 112.6118 estimate D2E/DX2 ! ! A33 A(3,7,16) 94.9734 estimate D2E/DX2 ! ! A34 A(5,7,6) 104.8275 estimate D2E/DX2 ! ! A35 A(5,7,16) 120.1355 estimate D2E/DX2 ! ! A36 A(6,7,16) 110.6172 estimate D2E/DX2 ! ! A37 A(1,8,2) 118.5093 estimate D2E/DX2 ! ! A38 A(1,8,9) 117.6664 estimate D2E/DX2 ! ! A39 A(2,8,9) 123.4001 estimate D2E/DX2 ! ! A40 A(4,9,8) 115.9388 estimate D2E/DX2 ! ! A41 A(4,9,13) 111.256 estimate D2E/DX2 ! ! A42 A(4,9,20) 106.887 estimate D2E/DX2 ! ! A43 A(8,9,13) 111.5077 estimate D2E/DX2 ! ! A44 A(8,9,20) 99.8103 estimate D2E/DX2 ! ! A45 A(13,9,20) 110.7088 estimate D2E/DX2 ! ! A46 A(4,10,11) 113.0772 estimate D2E/DX2 ! ! A47 A(4,10,36) 108.8432 estimate D2E/DX2 ! ! A48 A(4,10,37) 109.9303 estimate D2E/DX2 ! ! A49 A(11,10,36) 109.494 estimate D2E/DX2 ! ! A50 A(11,10,37) 109.5422 estimate D2E/DX2 ! ! A51 A(36,10,37) 105.6848 estimate D2E/DX2 ! ! A52 A(10,11,12) 112.345 estimate D2E/DX2 ! ! A53 A(10,11,38) 107.5368 estimate D2E/DX2 ! ! A54 A(10,11,39) 108.6456 estimate D2E/DX2 ! ! A55 A(12,11,38) 111.9934 estimate D2E/DX2 ! ! A56 A(12,11,39) 112.0946 estimate D2E/DX2 ! ! A57 A(38,11,39) 103.7675 estimate D2E/DX2 ! ! A58 A(11,12,13) 113.0305 estimate D2E/DX2 ! ! A59 A(11,12,21) 105.8491 estimate D2E/DX2 ! ! A60 A(11,12,24) 107.2727 estimate D2E/DX2 ! ! A61 A(13,12,21) 114.8813 estimate D2E/DX2 ! ! A62 A(13,12,24) 109.8046 estimate D2E/DX2 ! ! A63 A(21,12,24) 105.4624 estimate D2E/DX2 ! ! A64 A(9,13,12) 111.9788 estimate D2E/DX2 ! ! A65 A(9,13,14) 114.8612 estimate D2E/DX2 ! ! A66 A(9,13,19) 106.2547 estimate D2E/DX2 ! ! A67 A(12,13,14) 111.7086 estimate D2E/DX2 ! ! A68 A(12,13,19) 107.7552 estimate D2E/DX2 ! ! A69 A(14,13,19) 103.5206 estimate D2E/DX2 ! ! A70 A(13,14,15) 114.9237 estimate D2E/DX2 ! ! A71 A(13,14,40) 108.9697 estimate D2E/DX2 ! ! A72 A(13,14,41) 110.5298 estimate D2E/DX2 ! ! A73 A(15,14,40) 104.8452 estimate D2E/DX2 ! ! A74 A(15,14,41) 110.9402 estimate D2E/DX2 ! ! A75 A(40,14,41) 106.0904 estimate D2E/DX2 ! ! A76 A(14,15,16) 124.9488 estimate D2E/DX2 ! ! A77 A(14,15,42) 114.3123 estimate D2E/DX2 ! ! A78 A(16,15,42) 119.6486 estimate D2E/DX2 ! ! A79 A(7,16,15) 123.2072 estimate D2E/DX2 ! ! A80 A(7,16,17) 107.6977 estimate D2E/DX2 ! ! A81 A(15,16,17) 125.8317 estimate D2E/DX2 ! ! A82 A(16,17,18) 102.9725 estimate D2E/DX2 ! ! A83 A(16,17,43) 110.3828 estimate D2E/DX2 ! ! A84 A(16,17,44) 114.8259 estimate D2E/DX2 ! ! A85 A(18,17,43) 110.7337 estimate D2E/DX2 ! ! A86 A(18,17,44) 111.0998 estimate D2E/DX2 ! ! A87 A(43,17,44) 106.8645 estimate D2E/DX2 ! ! A88 A(3,18,17) 105.034 estimate D2E/DX2 ! ! A89 A(3,18,45) 113.3489 estimate D2E/DX2 ! ! A90 A(3,18,46) 110.3862 estimate D2E/DX2 ! ! A91 A(17,18,45) 113.0068 estimate D2E/DX2 ! ! A92 A(17,18,46) 109.7619 estimate D2E/DX2 ! ! A93 A(45,18,46) 105.3624 estimate D2E/DX2 ! ! A94 A(9,20,47) 110.7028 estimate D2E/DX2 ! ! A95 A(9,20,48) 113.9769 estimate D2E/DX2 ! ! A96 A(9,20,49) 111.4475 estimate D2E/DX2 ! ! A97 A(47,20,48) 105.8563 estimate D2E/DX2 ! ! A98 A(47,20,49) 106.6503 estimate D2E/DX2 ! ! A99 A(48,20,49) 107.7943 estimate D2E/DX2 ! ! A100 A(12,21,22) 97.1806 estimate D2E/DX2 ! ! A101 A(21,22,23) 106.1334 estimate D2E/DX2 ! ! A102 A(21,22,50) 109.8859 estimate D2E/DX2 ! ! A103 A(21,22,51) 109.9275 estimate D2E/DX2 ! ! A104 A(23,22,50) 112.0064 estimate D2E/DX2 ! ! A105 A(23,22,51) 111.0737 estimate D2E/DX2 ! ! A106 A(50,22,51) 107.8171 estimate D2E/DX2 ! ! A107 A(22,23,24) 108.3262 estimate D2E/DX2 ! ! A108 A(22,23,52) 110.8219 estimate D2E/DX2 ! ! A109 A(22,23,53) 111.6058 estimate D2E/DX2 ! ! A110 A(24,23,52) 109.4749 estimate D2E/DX2 ! ! A111 A(24,23,53) 109.1018 estimate D2E/DX2 ! ! A112 A(52,23,53) 107.4828 estimate D2E/DX2 ! ! A113 A(12,24,23) 99.0115 estimate D2E/DX2 ! ! D1 D(8,2,3,7) 28.2375 estimate D2E/DX2 ! ! D2 D(8,2,3,18) -89.745 estimate D2E/DX2 ! ! D3 D(8,2,3,27) 152.8514 estimate D2E/DX2 ! ! D4 D(25,2,3,7) -89.8424 estimate D2E/DX2 ! ! D5 D(25,2,3,18) 152.1751 estimate D2E/DX2 ! ! D6 D(25,2,3,27) 34.7716 estimate D2E/DX2 ! ! D7 D(26,2,3,7) 158.9055 estimate D2E/DX2 ! ! D8 D(26,2,3,18) 40.9229 estimate D2E/DX2 ! ! D9 D(26,2,3,27) -76.4806 estimate D2E/DX2 ! ! D10 D(3,2,8,1) -88.3832 estimate D2E/DX2 ! ! D11 D(3,2,8,9) 99.275 estimate D2E/DX2 ! ! D12 D(25,2,8,1) 30.6646 estimate D2E/DX2 ! ! D13 D(25,2,8,9) -141.6772 estimate D2E/DX2 ! ! D14 D(26,2,8,1) 140.1836 estimate D2E/DX2 ! ! D15 D(26,2,8,9) -32.1582 estimate D2E/DX2 ! ! D16 D(2,3,7,5) 52.4564 estimate D2E/DX2 ! ! D17 D(2,3,7,6) 171.5792 estimate D2E/DX2 ! ! D18 D(2,3,7,16) -73.6411 estimate D2E/DX2 ! ! D19 D(18,3,7,5) 174.557 estimate D2E/DX2 ! ! D20 D(18,3,7,6) -66.3203 estimate D2E/DX2 ! ! D21 D(18,3,7,16) 48.4594 estimate D2E/DX2 ! ! D22 D(27,3,7,5) -70.5483 estimate D2E/DX2 ! ! D23 D(27,3,7,6) 48.5745 estimate D2E/DX2 ! ! D24 D(27,3,7,16) 163.3542 estimate D2E/DX2 ! ! D25 D(2,3,18,17) 92.3402 estimate D2E/DX2 ! ! D26 D(2,3,18,45) -31.4898 estimate D2E/DX2 ! ! D27 D(2,3,18,46) -149.411 estimate D2E/DX2 ! ! D28 D(7,3,18,17) -34.694 estimate D2E/DX2 ! ! D29 D(7,3,18,45) -158.524 estimate D2E/DX2 ! ! D30 D(7,3,18,46) 83.5548 estimate D2E/DX2 ! ! D31 D(27,3,18,17) -151.0221 estimate D2E/DX2 ! ! D32 D(27,3,18,45) 85.1478 estimate D2E/DX2 ! ! D33 D(27,3,18,46) -32.7734 estimate D2E/DX2 ! ! D34 D(10,4,9,8) -154.0759 estimate D2E/DX2 ! ! D35 D(10,4,9,13) -25.271 estimate D2E/DX2 ! ! D36 D(10,4,9,20) 95.7011 estimate D2E/DX2 ! ! D37 D(28,4,9,8) -31.4414 estimate D2E/DX2 ! ! D38 D(28,4,9,13) 97.3635 estimate D2E/DX2 ! ! D39 D(28,4,9,20) -141.6644 estimate D2E/DX2 ! ! D40 D(29,4,9,8) 83.5279 estimate D2E/DX2 ! ! D41 D(29,4,9,13) -147.6673 estimate D2E/DX2 ! ! D42 D(29,4,9,20) -26.6951 estimate D2E/DX2 ! ! D43 D(9,4,10,11) -32.0374 estimate D2E/DX2 ! ! D44 D(9,4,10,36) -153.9536 estimate D2E/DX2 ! ! D45 D(9,4,10,37) 90.7313 estimate D2E/DX2 ! ! D46 D(28,4,10,11) -157.2185 estimate D2E/DX2 ! ! D47 D(28,4,10,36) 80.8653 estimate D2E/DX2 ! ! D48 D(28,4,10,37) -34.4498 estimate D2E/DX2 ! ! D49 D(29,4,10,11) 91.0626 estimate D2E/DX2 ! ! D50 D(29,4,10,36) -30.8537 estimate D2E/DX2 ! ! D51 D(29,4,10,37) -146.1687 estimate D2E/DX2 ! ! D52 D(30,5,7,3) -178.961 estimate D2E/DX2 ! ! D53 D(30,5,7,6) 57.5724 estimate D2E/DX2 ! ! D54 D(30,5,7,16) -67.517 estimate D2E/DX2 ! ! D55 D(31,5,7,3) 62.0802 estimate D2E/DX2 ! ! D56 D(31,5,7,6) -61.3865 estimate D2E/DX2 ! ! D57 D(31,5,7,16) 173.5241 estimate D2E/DX2 ! ! D58 D(32,5,7,3) -58.3807 estimate D2E/DX2 ! ! D59 D(32,5,7,6) 178.1526 estimate D2E/DX2 ! ! D60 D(32,5,7,16) 53.0632 estimate D2E/DX2 ! ! D61 D(33,6,7,3) 177.2297 estimate D2E/DX2 ! ! D62 D(33,6,7,5) -58.5442 estimate D2E/DX2 ! ! D63 D(33,6,7,16) 72.3355 estimate D2E/DX2 ! ! D64 D(34,6,7,3) 57.2175 estimate D2E/DX2 ! ! D65 D(34,6,7,5) -178.5564 estimate D2E/DX2 ! ! D66 D(34,6,7,16) -47.6767 estimate D2E/DX2 ! ! D67 D(35,6,7,3) -63.5 estimate D2E/DX2 ! ! D68 D(35,6,7,5) 60.7261 estimate D2E/DX2 ! ! D69 D(35,6,7,16) -168.3942 estimate D2E/DX2 ! ! D70 D(3,7,16,15) 113.3627 estimate D2E/DX2 ! ! D71 D(3,7,16,17) -47.2493 estimate D2E/DX2 ! ! D72 D(5,7,16,15) -7.895 estimate D2E/DX2 ! ! D73 D(5,7,16,17) -168.5069 estimate D2E/DX2 ! ! D74 D(6,7,16,15) -130.2084 estimate D2E/DX2 ! ! D75 D(6,7,16,17) 69.1797 estimate D2E/DX2 ! ! D76 D(1,8,9,4) -175.7214 estimate D2E/DX2 ! ! D77 D(1,8,9,13) 55.5966 estimate D2E/DX2 ! ! D78 D(1,8,9,20) -61.3954 estimate D2E/DX2 ! ! D79 D(2,8,9,4) -3.3193 estimate D2E/DX2 ! ! D80 D(2,8,9,13) -132.0014 estimate D2E/DX2 ! ! D81 D(2,8,9,20) 111.0067 estimate D2E/DX2 ! ! D82 D(4,9,13,12) 55.8172 estimate D2E/DX2 ! ! D83 D(4,9,13,14) -72.9844 estimate D2E/DX2 ! ! D84 D(4,9,13,19) 173.2183 estimate D2E/DX2 ! ! D85 D(8,9,13,12) -173.0537 estimate D2E/DX2 ! ! D86 D(8,9,13,14) 58.1447 estimate D2E/DX2 ! ! D87 D(8,9,13,19) -55.6526 estimate D2E/DX2 ! ! D88 D(20,9,13,12) -62.8863 estimate D2E/DX2 ! ! D89 D(20,9,13,14) 168.3121 estimate D2E/DX2 ! ! D90 D(20,9,13,19) 54.5147 estimate D2E/DX2 ! ! D91 D(4,9,20,47) 71.664 estimate D2E/DX2 ! ! D92 D(4,9,20,48) -47.529 estimate D2E/DX2 ! ! D93 D(4,9,20,49) -169.8094 estimate D2E/DX2 ! ! D94 D(8,9,20,47) -49.427 estimate D2E/DX2 ! ! D95 D(8,9,20,48) -168.6199 estimate D2E/DX2 ! ! D96 D(8,9,20,49) 69.0996 estimate D2E/DX2 ! ! D97 D(13,9,20,47) -167.0166 estimate D2E/DX2 ! ! D98 D(13,9,20,48) 73.7904 estimate D2E/DX2 ! ! D99 D(13,9,20,49) -48.49 estimate D2E/DX2 ! ! D100 D(4,10,11,12) 61.6707 estimate D2E/DX2 ! ! D101 D(4,10,11,38) -62.0078 estimate D2E/DX2 ! ! D102 D(4,10,11,39) -173.7256 estimate D2E/DX2 ! ! D103 D(36,10,11,12) -176.7789 estimate D2E/DX2 ! ! D104 D(36,10,11,38) 59.5426 estimate D2E/DX2 ! ! D105 D(36,10,11,39) -52.1752 estimate D2E/DX2 ! ! D106 D(37,10,11,12) -61.3134 estimate D2E/DX2 ! ! D107 D(37,10,11,38) 175.008 estimate D2E/DX2 ! ! D108 D(37,10,11,39) 63.2903 estimate D2E/DX2 ! ! D109 D(10,11,12,13) -28.8432 estimate D2E/DX2 ! ! D110 D(10,11,12,21) 97.7358 estimate D2E/DX2 ! ! D111 D(10,11,12,24) -150.0231 estimate D2E/DX2 ! ! D112 D(38,11,12,13) 92.3127 estimate D2E/DX2 ! ! D113 D(38,11,12,21) -141.1083 estimate D2E/DX2 ! ! D114 D(38,11,12,24) -28.8671 estimate D2E/DX2 ! ! D115 D(39,11,12,13) -151.522 estimate D2E/DX2 ! ! D116 D(39,11,12,21) -24.943 estimate D2E/DX2 ! ! D117 D(39,11,12,24) 87.2981 estimate D2E/DX2 ! ! D118 D(11,12,13,9) -27.5805 estimate D2E/DX2 ! ! D119 D(11,12,13,14) 102.8602 estimate D2E/DX2 ! ! D120 D(11,12,13,19) -144.079 estimate D2E/DX2 ! ! D121 D(21,12,13,9) -149.2002 estimate D2E/DX2 ! ! D122 D(21,12,13,14) -18.7595 estimate D2E/DX2 ! ! D123 D(21,12,13,19) 94.3013 estimate D2E/DX2 ! ! D124 D(24,12,13,9) 92.1553 estimate D2E/DX2 ! ! D125 D(24,12,13,14) -137.404 estimate D2E/DX2 ! ! D126 D(24,12,13,19) -24.3432 estimate D2E/DX2 ! ! D127 D(11,12,21,22) 89.8307 estimate D2E/DX2 ! ! D128 D(13,12,21,22) -144.7216 estimate D2E/DX2 ! ! D129 D(24,12,21,22) -23.671 estimate D2E/DX2 ! ! D130 D(11,12,24,23) -113.1205 estimate D2E/DX2 ! ! D131 D(13,12,24,23) 123.6888 estimate D2E/DX2 ! ! D132 D(21,12,24,23) -0.616 estimate D2E/DX2 ! ! D133 D(9,13,14,15) -50.0842 estimate D2E/DX2 ! ! D134 D(9,13,14,40) -167.3728 estimate D2E/DX2 ! ! D135 D(9,13,14,41) 76.4169 estimate D2E/DX2 ! ! D136 D(12,13,14,15) -179.0202 estimate D2E/DX2 ! ! D137 D(12,13,14,40) 63.6912 estimate D2E/DX2 ! ! D138 D(12,13,14,41) -52.5191 estimate D2E/DX2 ! ! D139 D(19,13,14,15) 65.3015 estimate D2E/DX2 ! ! D140 D(19,13,14,40) -51.9871 estimate D2E/DX2 ! ! D141 D(19,13,14,41) -168.1974 estimate D2E/DX2 ! ! D142 D(13,14,15,16) 101.8855 estimate D2E/DX2 ! ! D143 D(13,14,15,42) -66.0686 estimate D2E/DX2 ! ! D144 D(40,14,15,16) -138.511 estimate D2E/DX2 ! ! D145 D(40,14,15,42) 53.5349 estimate D2E/DX2 ! ! D146 D(41,14,15,16) -24.4048 estimate D2E/DX2 ! ! D147 D(41,14,15,42) 167.6411 estimate D2E/DX2 ! ! D148 D(14,15,16,7) -151.4501 estimate D2E/DX2 ! ! D149 D(14,15,16,17) 5.5904 estimate D2E/DX2 ! ! D150 D(42,15,16,7) 15.9091 estimate D2E/DX2 ! ! D151 D(42,15,16,17) 172.9497 estimate D2E/DX2 ! ! D152 D(7,16,17,18) 27.5385 estimate D2E/DX2 ! ! D153 D(7,16,17,43) -90.7009 estimate D2E/DX2 ! ! D154 D(7,16,17,44) 148.4429 estimate D2E/DX2 ! ! D155 D(15,16,17,18) -132.4266 estimate D2E/DX2 ! ! D156 D(15,16,17,43) 109.334 estimate D2E/DX2 ! ! D157 D(15,16,17,44) -11.5223 estimate D2E/DX2 ! ! D158 D(16,17,18,3) 5.1149 estimate D2E/DX2 ! ! D159 D(16,17,18,45) 129.1627 estimate D2E/DX2 ! ! D160 D(16,17,18,46) -113.5547 estimate D2E/DX2 ! ! D161 D(43,17,18,3) 123.108 estimate D2E/DX2 ! ! D162 D(43,17,18,45) -112.8443 estimate D2E/DX2 ! ! D163 D(43,17,18,46) 4.4384 estimate D2E/DX2 ! ! D164 D(44,17,18,3) -118.3008 estimate D2E/DX2 ! ! D165 D(44,17,18,45) 5.7469 estimate D2E/DX2 ! ! D166 D(44,17,18,46) 123.0295 estimate D2E/DX2 ! ! D167 D(12,21,22,23) 46.0113 estimate D2E/DX2 ! ! D168 D(12,21,22,50) -75.2834 estimate D2E/DX2 ! ! D169 D(12,21,22,51) 166.2113 estimate D2E/DX2 ! ! D170 D(21,22,23,24) -51.0437 estimate D2E/DX2 ! ! D171 D(21,22,23,52) -171.157 estimate D2E/DX2 ! ! D172 D(21,22,23,53) 69.0863 estimate D2E/DX2 ! ! D173 D(50,22,23,24) 68.8789 estimate D2E/DX2 ! ! D174 D(50,22,23,52) -51.2345 estimate D2E/DX2 ! ! D175 D(50,22,23,53) -170.9912 estimate D2E/DX2 ! ! D176 D(51,22,23,24) -170.4961 estimate D2E/DX2 ! ! D177 D(51,22,23,52) 69.3905 estimate D2E/DX2 ! ! D178 D(51,22,23,53) -50.3662 estimate D2E/DX2 ! ! D179 D(22,23,24,12) 31.3274 estimate D2E/DX2 ! ! D180 D(52,23,24,12) 152.2788 estimate D2E/DX2 ! ! D181 D(53,23,24,12) -90.3545 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 318 maximum allowed number of steps= 318. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.319135 1.693941 -1.710097 2 6 0 2.663188 1.672567 0.278375 3 6 0 3.682567 0.493180 0.466344 4 6 0 0.002703 1.159357 1.760997 5 6 0 3.878790 -0.102937 -2.050703 6 6 0 4.901979 -1.612900 -0.419602 7 6 0 3.717463 -0.629734 -0.617112 8 6 0 1.328275 1.506779 -0.483386 9 6 0 -0.044777 1.285629 0.226536 10 6 0 -1.143911 0.360242 2.384999 11 6 0 -2.449914 0.487647 1.612401 12 6 0 -2.333254 -0.054267 0.163151 13 6 0 -0.858833 0.069410 -0.432493 14 6 0 -0.105482 -1.317849 -0.419359 15 6 0 1.299464 -1.279312 -0.944126 16 6 0 2.406372 -1.274413 -0.181579 17 6 0 2.445939 -1.425996 1.325467 18 6 0 3.375541 -0.291582 1.760424 19 1 0 -0.948380 0.303581 -1.504668 20 6 0 -0.734844 2.652464 -0.095920 21 16 0 -3.019042 -1.793454 0.211448 22 6 0 -4.735149 -1.369101 -0.145841 23 6 0 -4.695449 -0.399127 -1.301128 24 16 0 -3.528215 0.924067 -0.893783 25 1 0 3.199529 2.439666 -0.300996 26 1 0 2.465579 2.169695 1.234586 27 1 0 4.677391 0.946590 0.570944 28 1 0 0.927717 0.707892 2.101413 29 1 0 0.011172 2.160646 2.213218 30 1 0 3.878743 -0.929590 -2.771442 31 1 0 4.832380 0.427792 -2.158089 32 1 0 3.105953 0.584725 -2.374981 33 1 0 4.866350 -2.414501 -1.167509 34 1 0 4.923869 -2.104521 0.556786 35 1 0 5.859076 -1.090459 -0.534280 36 1 0 -1.293880 0.702221 3.416320 37 1 0 -0.864647 -0.696434 2.460988 38 1 0 -2.744439 1.543001 1.633473 39 1 0 -3.243902 -0.016660 2.179345 40 1 0 -0.633419 -2.016718 -1.080372 41 1 0 -0.137579 -1.761717 0.578071 42 1 0 1.375528 -1.047399 -2.006690 43 1 0 2.867015 -2.399393 1.600134 44 1 0 1.477981 -1.350220 1.818088 45 1 0 2.949884 0.329524 2.553199 46 1 0 4.298333 -0.709214 2.182199 47 1 0 -0.069253 3.490980 0.149740 48 1 0 -1.653455 2.827666 0.463616 49 1 0 -0.970525 2.740664 -1.163035 50 1 0 -5.203213 -0.930789 0.742187 51 1 0 -5.295334 -2.271207 -0.408715 52 1 0 -5.685335 0.030613 -1.482402 53 1 0 -4.374132 -0.888104 -2.227678 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4787271 0.1476098 0.1419558 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2519.2706146317 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2519.1909310337 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.48D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 26427072. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 2963. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2313 361. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 2963. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1476 1131. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.86006905 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87611 -88.87187 -19.13400 -10.28005 -10.26003 Alpha occ. eigenvalues -- -10.22288 -10.21992 -10.21373 -10.21189 -10.19925 Alpha occ. eigenvalues -- -10.19760 -10.19233 -10.18652 -10.18467 -10.18450 Alpha occ. eigenvalues -- -10.18219 -10.18059 -10.17917 -10.17815 -10.17682 Alpha occ. eigenvalues -- -10.17546 -10.17172 -10.16206 -7.93763 -7.93345 Alpha occ. eigenvalues -- -5.90273 -5.89921 -5.89861 -5.89502 -5.89208 Alpha occ. eigenvalues -- -5.88790 -1.02689 -0.86887 -0.86185 -0.83055 Alpha occ. eigenvalues -- -0.78668 -0.77562 -0.75939 -0.75357 -0.73858 Alpha occ. eigenvalues -- -0.73136 -0.70289 -0.67531 -0.67243 -0.65568 Alpha occ. eigenvalues -- -0.64590 -0.61770 -0.59750 -0.58792 -0.58446 Alpha occ. eigenvalues -- -0.55377 -0.52674 -0.50825 -0.49648 -0.48768 Alpha occ. eigenvalues -- -0.48131 -0.47825 -0.47177 -0.45696 -0.45439 Alpha occ. eigenvalues -- -0.44398 -0.44113 -0.43262 -0.42481 -0.41677 Alpha occ. eigenvalues -- -0.41330 -0.40129 -0.40005 -0.39968 -0.39414 Alpha occ. eigenvalues -- -0.38888 -0.38267 -0.37960 -0.37231 -0.36857 Alpha occ. eigenvalues -- -0.36575 -0.36393 -0.35577 -0.35078 -0.34825 Alpha occ. eigenvalues -- -0.33625 -0.33447 -0.33198 -0.32609 -0.31891 Alpha occ. eigenvalues -- -0.31765 -0.31120 -0.30444 -0.30038 -0.29315 Alpha occ. eigenvalues -- -0.29107 -0.24021 -0.23275 -0.22582 -0.22180 Alpha virt. eigenvalues -- -0.02520 0.00532 0.01539 0.04032 0.06437 Alpha virt. eigenvalues -- 0.06971 0.07284 0.08755 0.10297 0.10698 Alpha virt. eigenvalues -- 0.11077 0.11377 0.12032 0.12777 0.13350 Alpha virt. eigenvalues -- 0.13916 0.14056 0.14289 0.14746 0.15147 Alpha virt. eigenvalues -- 0.15635 0.15821 0.16359 0.17337 0.17478 Alpha virt. eigenvalues -- 0.18020 0.18455 0.18682 0.18775 0.19111 Alpha virt. eigenvalues -- 0.19582 0.20161 0.20941 0.21319 0.21686 Alpha virt. eigenvalues -- 0.21808 0.22161 0.22697 0.22942 0.23575 Alpha virt. eigenvalues -- 0.24085 0.24183 0.24938 0.25062 0.26192 Alpha virt. eigenvalues -- 0.26381 0.27141 0.27883 0.28427 0.29253 Alpha virt. eigenvalues -- 0.30553 0.31862 0.32587 0.33173 0.35464 Alpha virt. eigenvalues -- 0.36297 0.36860 0.37965 0.38488 0.39529 Alpha virt. eigenvalues -- 0.41080 0.41405 0.42217 0.44106 0.45970 Alpha virt. eigenvalues -- 0.46179 0.47414 0.48655 0.50870 0.51204 Alpha virt. eigenvalues -- 0.51591 0.51838 0.52937 0.53632 0.54814 Alpha virt. eigenvalues -- 0.55768 0.55932 0.56431 0.57287 0.58105 Alpha virt. eigenvalues -- 0.58752 0.59081 0.59545 0.60880 0.61959 Alpha virt. eigenvalues -- 0.62212 0.62767 0.63204 0.64993 0.65314 Alpha virt. eigenvalues -- 0.65664 0.65881 0.67279 0.67533 0.68083 Alpha virt. eigenvalues -- 0.68643 0.69040 0.70451 0.71162 0.71394 Alpha virt. eigenvalues -- 0.72975 0.73296 0.73653 0.74241 0.76122 Alpha virt. eigenvalues -- 0.77162 0.77541 0.79240 0.79581 0.80075 Alpha virt. eigenvalues -- 0.80704 0.81108 0.82484 0.83183 0.83744 Alpha virt. eigenvalues -- 0.83944 0.84287 0.84749 0.85054 0.85673 Alpha virt. eigenvalues -- 0.85952 0.86466 0.86533 0.86794 0.87593 Alpha virt. eigenvalues -- 0.87830 0.88032 0.88999 0.89174 0.90067 Alpha virt. eigenvalues -- 0.90573 0.90786 0.91214 0.91588 0.92002 Alpha virt. eigenvalues -- 0.92570 0.92904 0.93503 0.94006 0.94205 Alpha virt. eigenvalues -- 0.95510 0.95862 0.96535 0.96837 0.96938 Alpha virt. eigenvalues -- 0.98147 0.98845 0.99317 0.99842 1.00246 Alpha virt. eigenvalues -- 1.01094 1.01267 1.02603 1.02840 1.05006 Alpha virt. eigenvalues -- 1.05404 1.05710 1.06255 1.07213 1.08200 Alpha virt. eigenvalues -- 1.10903 1.11517 1.12836 1.14473 1.16126 Alpha virt. eigenvalues -- 1.17670 1.19008 1.21074 1.21849 1.23273 Alpha virt. eigenvalues -- 1.26343 1.26857 1.27688 1.29147 1.31628 Alpha virt. eigenvalues -- 1.32654 1.34616 1.36832 1.39409 1.41422 Alpha virt. eigenvalues -- 1.42415 1.43047 1.44935 1.46589 1.46799 Alpha virt. eigenvalues -- 1.49085 1.50380 1.51288 1.51693 1.53601 Alpha virt. eigenvalues -- 1.53806 1.55015 1.56459 1.57592 1.61028 Alpha virt. eigenvalues -- 1.62010 1.63503 1.63714 1.64731 1.67336 Alpha virt. eigenvalues -- 1.68324 1.69411 1.70307 1.70667 1.72115 Alpha virt. eigenvalues -- 1.73516 1.73964 1.75388 1.76438 1.76955 Alpha virt. eigenvalues -- 1.78433 1.78925 1.80737 1.81393 1.81706 Alpha virt. eigenvalues -- 1.82128 1.83734 1.84312 1.85301 1.85884 Alpha virt. eigenvalues -- 1.86491 1.87439 1.88064 1.88788 1.88909 Alpha virt. eigenvalues -- 1.90412 1.91073 1.91958 1.92901 1.93799 Alpha virt. eigenvalues -- 1.94336 1.95031 1.95459 1.97186 1.97612 Alpha virt. eigenvalues -- 1.99347 1.99620 2.00914 2.01122 2.02049 Alpha virt. eigenvalues -- 2.03319 2.05038 2.05244 2.05689 2.06233 Alpha virt. eigenvalues -- 2.06623 2.07010 2.08349 2.08659 2.09545 Alpha virt. eigenvalues -- 2.10225 2.11051 2.11198 2.12368 2.13171 Alpha virt. eigenvalues -- 2.13504 2.14418 2.15803 2.16296 2.17330 Alpha virt. eigenvalues -- 2.17463 2.18820 2.19860 2.20652 2.21610 Alpha virt. eigenvalues -- 2.23340 2.24080 2.24520 2.25244 2.25970 Alpha virt. eigenvalues -- 2.26061 2.27887 2.29093 2.29703 2.29979 Alpha virt. eigenvalues -- 2.30660 2.31566 2.33068 2.34486 2.34683 Alpha virt. eigenvalues -- 2.36070 2.36658 2.37348 2.39144 2.39741 Alpha virt. eigenvalues -- 2.40192 2.40979 2.41791 2.42055 2.43329 Alpha virt. eigenvalues -- 2.45745 2.46342 2.47221 2.48019 2.49207 Alpha virt. eigenvalues -- 2.49730 2.50754 2.50960 2.51214 2.52464 Alpha virt. eigenvalues -- 2.54075 2.54643 2.56026 2.56844 2.58041 Alpha virt. eigenvalues -- 2.59030 2.59733 2.60330 2.61446 2.63423 Alpha virt. eigenvalues -- 2.64523 2.65492 2.66466 2.67460 2.68261 Alpha virt. eigenvalues -- 2.68907 2.69260 2.70241 2.71843 2.72799 Alpha virt. eigenvalues -- 2.73759 2.74153 2.75118 2.75923 2.76468 Alpha virt. eigenvalues -- 2.76955 2.77852 2.79466 2.80004 2.80499 Alpha virt. eigenvalues -- 2.81596 2.82340 2.83640 2.84445 2.84927 Alpha virt. eigenvalues -- 2.85889 2.86360 2.87269 2.87441 2.88231 Alpha virt. eigenvalues -- 2.89058 2.89640 2.91446 2.92156 2.93623 Alpha virt. eigenvalues -- 2.94713 2.96160 2.96952 2.99321 3.01545 Alpha virt. eigenvalues -- 3.03093 3.05014 3.06972 3.08231 3.13070 Alpha virt. eigenvalues -- 3.20544 3.22428 3.23276 3.25059 3.25666 Alpha virt. eigenvalues -- 3.28075 3.30439 3.32367 3.33719 3.34494 Alpha virt. eigenvalues -- 3.36570 3.39074 3.39943 3.42623 3.43145 Alpha virt. eigenvalues -- 3.43630 3.44695 3.44885 3.46439 3.46738 Alpha virt. eigenvalues -- 3.46896 3.48756 3.49756 3.50246 3.51124 Alpha virt. eigenvalues -- 3.54944 3.55196 3.56434 3.56961 3.58791 Alpha virt. eigenvalues -- 3.93889 4.01150 4.12880 4.19493 4.26233 Alpha virt. eigenvalues -- 4.35668 4.36902 4.39743 4.43427 4.48898 Alpha virt. eigenvalues -- 4.51338 4.55402 4.56457 4.58469 4.62493 Alpha virt. eigenvalues -- 4.66722 4.70367 4.73727 4.75868 4.80119 Alpha virt. eigenvalues -- 4.87145 4.89583 4.96815 Condensed to atoms (all electrons): Mulliken charges: 1 1 O -0.508362 2 C -0.254998 3 C -0.049730 4 C -0.191794 5 C -0.340929 6 C -0.315102 7 C 0.006402 8 C 0.444135 9 C -0.006738 10 C -0.205050 11 C -0.156530 12 C -0.299013 13 C -0.031134 14 C -0.234195 15 C -0.165302 16 C 0.113918 17 C -0.228529 18 C -0.202801 19 H 0.124515 20 C -0.328444 21 S 0.090397 22 C -0.338166 23 C -0.334155 24 S 0.073069 25 H 0.123459 26 H 0.116072 27 H 0.092931 28 H 0.102032 29 H 0.104217 30 H 0.096763 31 H 0.096885 32 H 0.131919 33 H 0.108703 34 H 0.101660 35 H 0.101212 36 H 0.105206 37 H 0.105883 38 H 0.116462 39 H 0.115681 40 H 0.126904 41 H 0.107088 42 H 0.094969 43 H 0.112992 44 H 0.106996 45 H 0.100011 46 H 0.099374 47 H 0.109195 48 H 0.114093 49 H 0.126969 50 H 0.153185 51 H 0.160045 52 H 0.153898 53 H 0.153730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.508362 2 C -0.015467 3 C 0.043201 4 C 0.014455 5 C -0.015363 6 C -0.003527 7 C 0.006402 8 C 0.444135 9 C -0.006738 10 C 0.006039 11 C 0.075613 12 C -0.299013 13 C 0.093381 14 C -0.000203 15 C -0.070333 16 C 0.113918 17 C -0.008540 18 C -0.003416 20 C 0.021813 21 S 0.090397 22 C -0.024936 23 C -0.026526 24 S 0.073069 Electronic spatial extent (au): = 8429.4182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6118 Y= -0.5813 Z= 3.5469 Tot= 3.6459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -134.5735 YY= -159.1147 ZZ= -157.1878 XY= 4.9443 XZ= 6.3587 YZ= 7.8281 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.7185 YY= -8.8227 ZZ= -6.8958 XY= 4.9443 XZ= 6.3587 YZ= 7.8281 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -86.1557 YYY= 15.2205 ZZZ= 8.1049 XYY= 5.8505 XXY= -32.0031 XXZ= -9.1102 XZZ= -13.1574 YZZ= -7.9314 YYZ= 10.0069 XYZ= -4.8389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7434.6722 YYYY= -1807.9753 ZZZZ= -1485.7534 XXXY= 237.3870 XXXZ= 127.7611 YYYX= 34.3214 YYYZ= 10.5002 ZZZX= 15.8011 ZZZY= 27.6419 XXYY= -1658.0077 XXZZ= -1589.5483 YYZZ= -564.1814 XXYZ= 27.3111 YYXZ= 20.8070 ZZXY= -13.4178 N-N= 2.519190931034D+03 E-N=-8.913219369500D+03 KE= 1.640906515632D+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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.024672192 -0.000545281 0.008225803 2 6 0.010290842 -0.001213570 -0.017711711 3 6 -0.017714989 0.007659895 -0.001804999 4 6 -0.008272617 0.007935160 -0.003332712 5 6 0.006123705 -0.005525000 0.002098395 6 6 -0.006842476 0.005305306 -0.001202795 7 6 0.003861485 0.004375019 0.002381927 8 6 0.024826335 0.005194150 0.004588812 9 6 0.003386409 -0.010645491 0.000665295 10 6 -0.001960272 0.001796318 0.005293798 11 6 -0.013271378 -0.000711423 -0.006373160 12 6 -0.007269596 -0.005246591 -0.003678971 13 6 0.009021838 0.008182888 0.000167341 14 6 0.001255543 0.002125482 0.008548484 15 6 -0.009444460 -0.001144932 -0.009801018 16 6 0.014303129 -0.014956963 0.000268593 17 6 0.001834249 -0.000427949 0.005990670 18 6 -0.009367385 0.011396620 -0.002254581 19 1 -0.007148767 -0.001670426 -0.000845728 20 6 0.008072031 -0.006188824 -0.003738758 21 16 0.007701130 0.019955988 0.008304388 22 6 -0.005471267 -0.005808602 0.000866589 23 6 0.011264766 -0.007301863 0.001748447 24 16 0.000601096 -0.004624044 -0.011765737 25 1 0.003054880 -0.003218626 0.003903869 26 1 -0.001508855 0.003494474 0.006326465 27 1 0.002400592 -0.003198813 -0.002847942 28 1 0.001559996 0.005284860 0.000442428 29 1 0.003605983 -0.000493635 -0.000824145 30 1 -0.001208658 0.001845002 0.000519880 31 1 -0.002053932 0.001650253 0.002413195 32 1 -0.003973999 -0.004559110 -0.000240749 33 1 -0.000280064 -0.002853485 -0.002195706 34 1 -0.000609613 -0.001421720 -0.000499061 35 1 0.000532100 -0.000254980 -0.000015919 36 1 0.001113025 -0.000077368 0.000911308 37 1 0.001203216 -0.000119098 0.001632930 38 1 0.004889786 0.000646684 -0.001339575 39 1 0.007312971 0.000469267 -0.000039442 40 1 -0.004466851 -0.008662097 -0.000573202 41 1 -0.000844931 0.000242110 -0.000576333 42 1 -0.002137641 0.002292439 -0.000607478 43 1 -0.000079945 -0.000970415 0.001737581 44 1 0.003725681 -0.002401256 0.002657464 45 1 0.001376279 -0.001221202 -0.001604320 46 1 0.000718939 -0.001186164 -0.002648075 47 1 -0.000554560 0.001635321 0.002662813 48 1 -0.000973451 0.000571732 0.003839488 49 1 -0.001727925 0.002280811 0.001543089 50 1 0.001191508 -0.001745839 -0.001780158 51 1 0.000146201 0.004525848 0.001164479 52 1 -0.001636587 -0.000483882 -0.003402549 53 1 -0.001881300 0.000013019 0.002801293 ------------------------------------------------------------------- Cartesian Forces: Max 0.024826335 RMS 0.005992853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025682839 RMS 0.003389526 Search for a local minimum. Step number 1 out of a maximum of 318 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 0.00247 0.00260 0.00292 Eigenvalues --- 0.00311 0.00354 0.00413 0.00482 0.00649 Eigenvalues --- 0.00943 0.00967 0.01266 0.01413 0.01633 Eigenvalues --- 0.01759 0.02012 0.02339 0.02658 0.03084 Eigenvalues --- 0.03199 0.03347 0.03600 0.03733 0.03918 Eigenvalues --- 0.04160 0.04205 0.04214 0.04293 0.04530 Eigenvalues --- 0.04643 0.04760 0.04790 0.04982 0.04987 Eigenvalues --- 0.05041 0.05049 0.05052 0.05074 0.05380 Eigenvalues --- 0.05400 0.05429 0.05437 0.05464 0.05499 Eigenvalues --- 0.05617 0.05881 0.05967 0.06125 0.06256 Eigenvalues --- 0.06444 0.07018 0.07137 0.07269 0.07444 Eigenvalues --- 0.07709 0.07914 0.08426 0.08464 0.08544 Eigenvalues --- 0.08596 0.08833 0.09554 0.09692 0.09817 Eigenvalues --- 0.09848 0.10212 0.10748 0.10790 0.10975 Eigenvalues --- 0.11024 0.11371 0.11701 0.11888 0.12419 Eigenvalues --- 0.12609 0.13723 0.14866 0.15403 0.15808 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17689 Eigenvalues --- 0.18277 0.18760 0.19793 0.20202 0.20568 Eigenvalues --- 0.20713 0.21304 0.21573 0.23238 0.23617 Eigenvalues --- 0.24303 0.24754 0.24831 0.25005 0.25467 Eigenvalues --- 0.25551 0.25918 0.26211 0.26435 0.26509 Eigenvalues --- 0.27285 0.27438 0.27482 0.27743 0.28160 Eigenvalues --- 0.28893 0.28976 0.29250 0.29966 0.30168 Eigenvalues --- 0.31729 0.33561 0.33593 0.33826 0.33860 Eigenvalues --- 0.33874 0.33876 0.33982 0.33993 0.34027 Eigenvalues --- 0.34034 0.34046 0.34061 0.34082 0.34085 Eigenvalues --- 0.34142 0.34148 0.34164 0.34174 0.34178 Eigenvalues --- 0.34201 0.34325 0.34361 0.34424 0.34427 Eigenvalues --- 0.34559 0.34785 0.34838 0.34958 0.35499 Eigenvalues --- 0.35501 0.54072 0.86676 RFO step: Lambda=-2.44184719D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08639751 RMS(Int)= 0.00166165 Iteration 2 RMS(Cart)= 0.00342754 RMS(Int)= 0.00043306 Iteration 3 RMS(Cart)= 0.00000613 RMS(Int)= 0.00043305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34504 -0.02568 0.00000 -0.02882 -0.02882 2.31622 R2 2.96718 -0.00343 0.00000 -0.00983 -0.00970 2.95748 R3 2.92130 -0.00092 0.00000 -0.00680 -0.00655 2.91475 R4 2.08022 -0.00299 0.00000 -0.00829 -0.00829 2.07193 R5 2.07055 -0.00061 0.00000 -0.00167 -0.00167 2.06888 R6 2.94944 0.00028 0.00000 0.00235 0.00224 2.95169 R7 2.91824 0.00300 0.00000 0.01463 0.01474 2.93298 R8 2.07543 -0.00077 0.00000 -0.00211 -0.00211 2.07332 R9 2.91090 0.00401 0.00000 0.01215 0.01217 2.92306 R10 2.89238 0.00476 0.00000 0.01934 0.01940 2.91178 R11 2.04872 0.00484 0.00000 0.01274 0.01274 2.06147 R12 2.07625 -0.00138 0.00000 -0.00381 -0.00381 2.07244 R13 2.90227 -0.00287 0.00000 -0.00915 -0.00915 2.89311 R14 2.07252 -0.00030 0.00000 -0.00081 -0.00081 2.07171 R15 2.07228 -0.00080 0.00000 -0.00219 -0.00219 2.07009 R16 2.04868 0.00362 0.00000 0.00954 0.00954 2.05823 R17 2.93286 -0.00068 0.00000 -0.00226 -0.00226 2.93059 R18 2.07285 -0.00191 0.00000 -0.00524 -0.00524 2.06761 R19 2.06621 -0.00016 0.00000 -0.00044 -0.00044 2.06577 R20 2.07193 -0.00015 0.00000 -0.00040 -0.00040 2.07153 R21 2.88099 0.00059 0.00000 0.00384 0.00435 2.88533 R22 2.95074 -0.00346 0.00000 -0.01516 -0.01576 2.93498 R23 3.03311 -0.01183 0.00000 -0.06120 -0.06106 2.97206 R24 2.95693 -0.00163 0.00000 -0.00564 -0.00564 2.95128 R25 2.87759 0.00385 0.00000 0.01342 0.01341 2.89100 R26 2.07273 -0.00113 0.00000 -0.00311 -0.00311 2.06962 R27 2.07037 0.00141 0.00000 0.00386 0.00386 2.07423 R28 2.93219 0.00074 0.00000 0.00618 0.00620 2.93839 R29 2.07092 -0.00042 0.00000 -0.00114 -0.00114 2.06978 R30 2.07541 -0.00327 0.00000 -0.00901 -0.00901 2.06640 R31 3.01410 -0.00960 0.00000 -0.03811 -0.03812 2.97598 R32 3.53405 0.00580 0.00000 0.01770 0.01788 3.55192 R33 3.53645 0.00932 0.00000 0.03671 0.03687 3.57332 R34 2.98325 -0.00855 0.00000 -0.03451 -0.03453 2.94872 R35 2.08077 -0.00580 0.00000 -0.01612 -0.01612 2.06465 R36 2.83505 -0.00021 0.00000 0.00182 0.00228 2.83734 R37 2.07360 -0.00116 0.00000 -0.00319 -0.00319 2.07041 R38 2.06397 0.00040 0.00000 0.00109 0.00109 2.06506 R39 2.54008 -0.00617 0.00000 -0.00888 -0.00925 2.53083 R40 2.06025 -0.00189 0.00000 -0.00508 -0.00508 2.05517 R41 2.86325 0.00259 0.00000 0.00535 0.00507 2.86832 R42 2.89087 0.01585 0.00000 0.05332 0.05300 2.94388 R43 2.07030 0.00060 0.00000 0.00164 0.00164 2.07195 R44 2.05743 0.00114 0.00000 0.00306 0.00306 2.06049 R45 2.06616 -0.00014 0.00000 -0.00038 -0.00038 2.06578 R46 2.07341 -0.00167 0.00000 -0.00458 -0.00458 2.06883 R47 2.07566 -0.00158 0.00000 -0.00435 -0.00435 2.07131 R48 2.05939 0.00103 0.00000 0.00276 0.00276 2.06215 R49 2.07187 -0.00260 0.00000 -0.00712 -0.00712 2.06475 R50 3.40820 0.00916 0.00000 0.03184 0.03163 3.43982 R51 2.85162 0.00671 0.00000 0.02372 0.02368 2.87530 R52 2.06991 -0.00012 0.00000 -0.00033 -0.00033 2.06958 R53 2.06725 0.00012 0.00000 0.00034 0.00034 2.06759 R54 3.42203 0.00606 0.00000 0.02677 0.02667 3.44870 R55 2.06786 0.00061 0.00000 0.00165 0.00165 2.06950 R56 2.07081 -0.00133 0.00000 -0.00365 -0.00365 2.06717 A1 2.14011 -0.00034 0.00000 -0.01116 -0.01237 2.12774 A2 1.84431 0.00389 0.00000 0.04049 0.04162 1.88593 A3 1.93201 -0.00581 0.00000 -0.05039 -0.05138 1.88063 A4 1.80916 -0.00248 0.00000 -0.00331 -0.00387 1.80529 A5 1.89965 0.00296 0.00000 0.00274 0.00196 1.90161 A6 1.80392 0.00280 0.00000 0.03830 0.03896 1.84288 A7 2.06214 -0.00776 0.00000 -0.05005 -0.05044 2.01170 A8 1.93151 0.00438 0.00000 0.02448 0.02417 1.95569 A9 1.86437 0.00020 0.00000 -0.00605 -0.00679 1.85759 A10 1.79317 0.00042 0.00000 -0.00839 -0.00829 1.78488 A11 1.92078 0.00251 0.00000 0.01295 0.01288 1.93366 A12 1.88607 0.00093 0.00000 0.03516 0.03475 1.92082 A13 2.01067 -0.00491 0.00000 -0.03055 -0.03099 1.97969 A14 1.95328 -0.00091 0.00000 -0.00699 -0.00663 1.94665 A15 1.91298 0.00011 0.00000 -0.01077 -0.01056 1.90242 A16 1.86895 0.00352 0.00000 0.02248 0.02213 1.89107 A17 1.88997 0.00261 0.00000 0.01780 0.01769 1.90766 A18 1.81697 0.00022 0.00000 0.01363 0.01320 1.83017 A19 1.93359 -0.00017 0.00000 0.00045 0.00046 1.93404 A20 1.92704 -0.00324 0.00000 -0.02051 -0.02073 1.90632 A21 2.00633 -0.00529 0.00000 -0.02706 -0.02720 1.97913 A22 1.87599 0.00119 0.00000 0.00323 0.00317 1.87916 A23 1.85616 0.00386 0.00000 0.02609 0.02615 1.88231 A24 1.85837 0.00437 0.00000 0.02153 0.02119 1.87956 A25 1.92984 -0.00390 0.00000 -0.02300 -0.02306 1.90678 A26 1.99737 -0.00131 0.00000 -0.00574 -0.00578 1.99159 A27 1.92951 0.00070 0.00000 0.00429 0.00428 1.93379 A28 1.85557 0.00280 0.00000 0.01441 0.01431 1.86988 A29 1.88100 0.00118 0.00000 0.00367 0.00364 1.88465 A30 1.86520 0.00088 0.00000 0.00809 0.00810 1.87330 A31 1.98618 -0.00063 0.00000 -0.00057 -0.00046 1.98572 A32 1.96545 -0.00544 0.00000 -0.03521 -0.03494 1.93051 A33 1.65760 0.00440 0.00000 0.01945 0.01913 1.67673 A34 1.82959 0.00597 0.00000 0.03499 0.03509 1.86468 A35 2.09676 -0.00716 0.00000 -0.04946 -0.04939 2.04737 A36 1.93063 0.00179 0.00000 0.02447 0.02498 1.95561 A37 2.06838 0.00366 0.00000 0.01199 0.01012 2.07850 A38 2.05367 -0.00382 0.00000 -0.01557 -0.01679 2.03688 A39 2.15374 -0.00024 0.00000 -0.00709 -0.00781 2.14593 A40 2.02351 -0.00446 0.00000 -0.01611 -0.01707 2.00644 A41 1.94178 0.00374 0.00000 0.00818 0.00846 1.95024 A42 1.86553 0.00447 0.00000 0.04206 0.04223 1.90776 A43 1.94618 0.00041 0.00000 -0.02021 -0.02045 1.92573 A44 1.74202 0.00218 0.00000 0.02190 0.02221 1.76422 A45 1.93223 -0.00687 0.00000 -0.03369 -0.03396 1.89827 A46 1.97357 -0.00254 0.00000 -0.01790 -0.01777 1.95580 A47 1.89967 0.00178 0.00000 0.00708 0.00714 1.90682 A48 1.91865 0.00084 0.00000 0.01157 0.01129 1.92994 A49 1.91103 -0.00024 0.00000 0.00010 0.00010 1.91113 A50 1.91187 0.00062 0.00000 -0.00196 -0.00195 1.90992 A51 1.84455 -0.00030 0.00000 0.00253 0.00247 1.84702 A52 1.96079 0.00018 0.00000 -0.00319 -0.00333 1.95746 A53 1.87687 0.00307 0.00000 0.02253 0.02253 1.89940 A54 1.89622 0.00207 0.00000 0.02494 0.02457 1.92080 A55 1.95465 -0.00294 0.00000 -0.01942 -0.01955 1.93511 A56 1.95642 -0.00380 0.00000 -0.04117 -0.04091 1.91551 A57 1.81108 0.00190 0.00000 0.02138 0.02033 1.83141 A58 1.97275 -0.00010 0.00000 -0.01288 -0.01291 1.95985 A59 1.84742 0.00581 0.00000 0.04729 0.04666 1.89407 A60 1.87226 -0.00043 0.00000 0.01611 0.01541 1.88767 A61 2.00506 -0.00865 0.00000 -0.06755 -0.06723 1.93783 A62 1.91645 0.00012 0.00000 0.00412 0.00440 1.92085 A63 1.84067 0.00404 0.00000 0.02051 0.01947 1.86013 A64 1.95440 0.00125 0.00000 -0.00580 -0.00688 1.94752 A65 2.00471 0.00253 0.00000 -0.01071 -0.01099 1.99371 A66 1.85449 -0.00313 0.00000 -0.01414 -0.01365 1.84085 A67 1.94968 -0.00370 0.00000 -0.00279 -0.00169 1.94799 A68 1.88068 -0.00111 0.00000 -0.01123 -0.01151 1.86917 A69 1.80678 0.00416 0.00000 0.04804 0.04754 1.85432 A70 2.00580 -0.00725 0.00000 -0.04690 -0.04820 1.95760 A71 1.90188 -0.00534 0.00000 -0.03293 -0.03141 1.87047 A72 1.92911 0.00278 0.00000 0.00244 0.00225 1.93136 A73 1.82989 0.00998 0.00000 0.07897 0.07855 1.90844 A74 1.93627 0.00094 0.00000 0.00138 0.00125 1.93753 A75 1.85163 -0.00052 0.00000 0.00350 0.00253 1.85416 A76 2.18077 0.00183 0.00000 0.01338 0.01346 2.19422 A77 1.99513 0.00204 0.00000 0.01102 0.01085 2.00598 A78 2.08826 -0.00362 0.00000 -0.01985 -0.02011 2.06815 A79 2.15037 0.00149 0.00000 0.01150 0.01201 2.16238 A80 1.87968 -0.00263 0.00000 -0.01617 -0.01610 1.86358 A81 2.19618 0.00134 0.00000 0.00767 0.00700 2.20318 A82 1.79721 0.00108 0.00000 0.00480 0.00467 1.80188 A83 1.92654 0.00058 0.00000 0.00348 0.00350 1.93005 A84 2.00409 -0.00414 0.00000 -0.03395 -0.03404 1.97005 A85 1.93267 0.00015 0.00000 0.01042 0.01047 1.94313 A86 1.93906 0.00325 0.00000 0.02562 0.02560 1.96465 A87 1.86514 -0.00077 0.00000 -0.00849 -0.00891 1.85623 A88 1.83319 -0.00382 0.00000 -0.00988 -0.00976 1.82343 A89 1.97831 0.00026 0.00000 -0.01415 -0.01415 1.96416 A90 1.92660 -0.00026 0.00000 -0.00584 -0.00595 1.92065 A91 1.97234 0.00058 0.00000 -0.00060 -0.00111 1.97123 A92 1.91571 0.00373 0.00000 0.02534 0.02547 1.94118 A93 1.83892 -0.00025 0.00000 0.00643 0.00631 1.84523 A94 1.93213 -0.00239 0.00000 -0.01237 -0.01248 1.91965 A95 1.98927 -0.00442 0.00000 -0.02557 -0.02573 1.96354 A96 1.94512 -0.00108 0.00000 -0.00483 -0.00488 1.94024 A97 1.84754 0.00333 0.00000 0.01614 0.01593 1.86347 A98 1.86140 0.00234 0.00000 0.01583 0.01584 1.87724 A99 1.88137 0.00294 0.00000 0.01488 0.01478 1.89615 A100 1.69612 -0.00583 0.00000 -0.03591 -0.03576 1.66036 A101 1.85238 0.00421 0.00000 0.01897 0.01866 1.87104 A102 1.91787 0.00051 0.00000 0.01248 0.01260 1.93047 A103 1.91860 -0.00432 0.00000 -0.03446 -0.03427 1.88432 A104 1.95488 -0.00223 0.00000 -0.01442 -0.01437 1.94051 A105 1.93860 0.00025 0.00000 0.00722 0.00735 1.94595 A106 1.88176 0.00145 0.00000 0.00927 0.00929 1.89106 A107 1.89065 -0.00194 0.00000 -0.01077 -0.01112 1.87953 A108 1.93421 0.00387 0.00000 0.01845 0.01841 1.95262 A109 1.94789 -0.00382 0.00000 -0.01979 -0.01956 1.92833 A110 1.91070 -0.00175 0.00000 -0.01771 -0.01747 1.89323 A111 1.90418 0.00280 0.00000 0.01811 0.01807 1.92226 A112 1.87593 0.00088 0.00000 0.01175 0.01182 1.88775 A113 1.72808 -0.00144 0.00000 -0.01014 -0.01000 1.71807 D1 0.49284 0.00164 0.00000 0.04884 0.04717 0.54001 D2 -1.56635 0.00307 0.00000 0.07594 0.07481 -1.49154 D3 2.66776 -0.00051 0.00000 0.02429 0.02346 2.69122 D4 -1.56804 0.00184 0.00000 0.02526 0.02414 -1.54390 D5 2.65596 0.00326 0.00000 0.05236 0.05178 2.70774 D6 0.60688 -0.00032 0.00000 0.00071 0.00044 0.60731 D7 2.77342 -0.00081 0.00000 -0.01740 -0.01772 2.75571 D8 0.71424 0.00061 0.00000 0.00970 0.00992 0.72416 D9 -1.33484 -0.00297 0.00000 -0.04195 -0.04142 -1.37626 D10 -1.54258 -0.00526 0.00000 -0.12269 -0.12373 -1.66631 D11 1.73268 -0.00145 0.00000 -0.02580 -0.02668 1.70599 D12 0.53520 -0.00239 0.00000 -0.07814 -0.07899 0.45620 D13 -2.47273 0.00142 0.00000 0.01875 0.01806 -2.45468 D14 2.44667 0.00076 0.00000 -0.03559 -0.03615 2.41052 D15 -0.56127 0.00457 0.00000 0.06130 0.06090 -0.50037 D16 0.91554 -0.00484 0.00000 -0.02770 -0.02829 0.88725 D17 2.99462 -0.00148 0.00000 -0.00821 -0.00855 2.98607 D18 -1.28528 0.00116 0.00000 0.01877 0.01824 -1.26704 D19 3.04659 -0.00356 0.00000 -0.03291 -0.03295 3.01364 D20 -1.15751 -0.00020 0.00000 -0.01342 -0.01321 -1.17072 D21 0.84578 0.00243 0.00000 0.01357 0.01358 0.85936 D22 -1.23130 -0.00123 0.00000 0.00848 0.00821 -1.22309 D23 0.84778 0.00213 0.00000 0.02797 0.02795 0.87573 D24 2.85107 0.00476 0.00000 0.05495 0.05474 2.90581 D25 1.61164 -0.00518 0.00000 -0.04679 -0.04751 1.56413 D26 -0.54960 -0.00339 0.00000 -0.03046 -0.03109 -0.58069 D27 -2.60771 -0.00307 0.00000 -0.02543 -0.02600 -2.63371 D28 -0.60552 0.00145 0.00000 0.00527 0.00535 -0.60017 D29 -2.76677 0.00324 0.00000 0.02161 0.02177 -2.74500 D30 1.45831 0.00356 0.00000 0.02664 0.02686 1.48517 D31 -2.63583 -0.00197 0.00000 -0.01991 -0.01997 -2.65580 D32 1.48611 -0.00018 0.00000 -0.00358 -0.00356 1.48255 D33 -0.57200 0.00014 0.00000 0.00145 0.00154 -0.57046 D34 -2.68913 0.00035 0.00000 0.00880 0.00931 -2.67982 D35 -0.44106 0.00047 0.00000 -0.02667 -0.02659 -0.46765 D36 1.67030 -0.00290 0.00000 -0.03633 -0.03589 1.63441 D37 -0.54876 0.00054 0.00000 0.00970 0.01000 -0.53876 D38 1.69931 0.00067 0.00000 -0.02578 -0.02590 1.67341 D39 -2.47251 -0.00270 0.00000 -0.03544 -0.03521 -2.50772 D40 1.45784 0.00035 0.00000 0.01576 0.01591 1.47375 D41 -2.57728 0.00048 0.00000 -0.01971 -0.01998 -2.59726 D42 -0.46592 -0.00289 0.00000 -0.02937 -0.02929 -0.49521 D43 -0.55916 -0.00108 0.00000 -0.00655 -0.00652 -0.56568 D44 -2.68700 -0.00034 0.00000 0.00021 0.00012 -2.68688 D45 1.58356 -0.00145 0.00000 -0.01315 -0.01330 1.57026 D46 -2.74398 0.00079 0.00000 0.00643 0.00682 -2.73716 D47 1.41137 0.00153 0.00000 0.01318 0.01346 1.42483 D48 -0.60126 0.00043 0.00000 -0.00018 0.00004 -0.60122 D49 1.58934 -0.00235 0.00000 -0.02823 -0.02832 1.56102 D50 -0.53850 -0.00161 0.00000 -0.02148 -0.02168 -0.56018 D51 -2.55113 -0.00271 0.00000 -0.03484 -0.03511 -2.58623 D52 -3.12346 -0.00158 0.00000 -0.00528 -0.00515 -3.12861 D53 1.00483 0.00140 0.00000 0.01449 0.01422 1.01905 D54 -1.17839 -0.00115 0.00000 -0.01414 -0.01389 -1.19229 D55 1.08350 -0.00089 0.00000 0.00354 0.00371 1.08721 D56 -1.07140 0.00210 0.00000 0.02331 0.02309 -1.04831 D57 3.02857 -0.00045 0.00000 -0.00532 -0.00503 3.02354 D58 -1.01894 -0.00042 0.00000 0.01001 0.00999 -1.00894 D59 3.10935 0.00256 0.00000 0.02978 0.02937 3.13872 D60 0.92613 0.00001 0.00000 0.00115 0.00125 0.92738 D61 3.09324 0.00130 0.00000 0.00751 0.00738 3.10062 D62 -1.02179 0.00133 0.00000 0.00948 0.00899 -1.01280 D63 1.26249 -0.00218 0.00000 -0.01109 -0.01042 1.25208 D64 0.99863 0.00146 0.00000 0.00982 0.00965 1.00829 D65 -3.11640 0.00149 0.00000 0.01180 0.01126 -3.10513 D66 -0.83212 -0.00202 0.00000 -0.00877 -0.00814 -0.84026 D67 -1.10828 0.00072 0.00000 0.00009 -0.00004 -1.10833 D68 1.05987 0.00074 0.00000 0.00207 0.00157 1.06144 D69 -2.93903 -0.00277 0.00000 -0.01850 -0.01784 -2.95687 D70 1.97855 -0.00036 0.00000 -0.00446 -0.00513 1.97342 D71 -0.82466 -0.00109 0.00000 -0.01385 -0.01416 -0.83882 D72 -0.13779 0.00045 0.00000 0.00447 0.00393 -0.13387 D73 -2.94100 -0.00028 0.00000 -0.00492 -0.00511 -2.94611 D74 -2.27256 -0.00382 0.00000 -0.02742 -0.02746 -2.30002 D75 1.20741 -0.00455 0.00000 -0.03681 -0.03649 1.17092 D76 -3.06692 -0.00178 0.00000 -0.04767 -0.04844 -3.11536 D77 0.97034 -0.00352 0.00000 -0.02596 -0.02715 0.94319 D78 -1.07155 0.00303 0.00000 0.00898 0.00813 -1.06342 D79 -0.05793 -0.00502 0.00000 -0.14183 -0.14142 -0.19936 D80 -2.30386 -0.00676 0.00000 -0.12012 -0.12013 -2.42399 D81 1.93743 -0.00022 0.00000 -0.08518 -0.08485 1.85258 D82 0.97419 0.00399 0.00000 0.06457 0.06466 1.03885 D83 -1.27382 0.00584 0.00000 0.08338 0.08276 -1.19106 D84 3.02323 0.00143 0.00000 0.03936 0.03928 3.06251 D85 -3.02036 0.00143 0.00000 0.03205 0.03134 -2.98902 D86 1.01482 0.00328 0.00000 0.05087 0.04944 1.06426 D87 -0.97132 -0.00113 0.00000 0.00684 0.00596 -0.96536 D88 -1.09757 0.00046 0.00000 0.02858 0.02884 -1.06874 D89 2.93760 0.00230 0.00000 0.04740 0.04694 2.98454 D90 0.95146 -0.00210 0.00000 0.00337 0.00346 0.95492 D91 1.25077 -0.00262 0.00000 -0.02186 -0.02134 1.22944 D92 -0.82954 -0.00218 0.00000 -0.01632 -0.01588 -0.84542 D93 -2.96373 -0.00194 0.00000 -0.01322 -0.01277 -2.97651 D94 -0.86266 -0.00037 0.00000 -0.03016 -0.03054 -0.89320 D95 -2.94297 0.00006 0.00000 -0.02462 -0.02509 -2.96806 D96 1.20602 0.00031 0.00000 -0.02152 -0.02198 1.18404 D97 -2.91499 0.00072 0.00000 -0.00524 -0.00522 -2.92021 D98 1.28789 0.00116 0.00000 0.00030 0.00024 1.28812 D99 -0.84631 0.00140 0.00000 0.00341 0.00335 -0.84296 D100 1.07636 0.00013 0.00000 0.02127 0.02094 1.09730 D101 -1.08224 0.00157 0.00000 0.03202 0.03202 -1.05022 D102 -3.03208 -0.00311 0.00000 -0.01558 -0.01609 -3.04817 D103 -3.08537 0.00051 0.00000 0.01829 0.01821 -3.06716 D104 1.03921 0.00195 0.00000 0.02904 0.02929 1.06850 D105 -0.91063 -0.00273 0.00000 -0.01855 -0.01882 -0.92944 D106 -1.07012 0.00037 0.00000 0.02029 0.02014 -1.04998 D107 3.05447 0.00180 0.00000 0.03103 0.03122 3.08568 D108 1.10462 -0.00288 0.00000 -0.01656 -0.01689 1.08774 D109 -0.50341 0.00013 0.00000 -0.00110 -0.00099 -0.50439 D110 1.70581 -0.00668 0.00000 -0.06092 -0.06140 1.64441 D111 -2.61840 0.00034 0.00000 -0.00930 -0.00892 -2.62732 D112 1.61116 0.00212 0.00000 0.01180 0.01170 1.62286 D113 -2.46280 -0.00469 0.00000 -0.04801 -0.04871 -2.51151 D114 -0.50383 0.00233 0.00000 0.00360 0.00377 -0.50006 D115 -2.64456 0.00013 0.00000 -0.00065 -0.00055 -2.64511 D116 -0.43534 -0.00668 0.00000 -0.06047 -0.06096 -0.49630 D117 1.52364 0.00034 0.00000 -0.00885 -0.00848 1.51516 D118 -0.48137 -0.00271 0.00000 -0.03942 -0.03871 -0.52008 D119 1.79525 -0.00134 0.00000 -0.06169 -0.06108 1.73417 D120 -2.51465 0.00107 0.00000 -0.01215 -0.01169 -2.52635 D121 -2.60403 -0.00370 0.00000 -0.04001 -0.04007 -2.64410 D122 -0.32741 -0.00233 0.00000 -0.06228 -0.06244 -0.38985 D123 1.64587 0.00008 0.00000 -0.01274 -0.01306 1.63281 D124 1.60841 -0.00324 0.00000 -0.02456 -0.02463 1.58378 D125 -2.39815 -0.00187 0.00000 -0.04683 -0.04700 -2.44515 D126 -0.42487 0.00054 0.00000 0.00271 0.00238 -0.42249 D127 1.56784 0.00093 0.00000 0.00591 0.00711 1.57495 D128 -2.52587 -0.00058 0.00000 -0.02013 -0.02034 -2.54621 D129 -0.41314 -0.00279 0.00000 -0.04110 -0.04122 -0.45435 D130 -1.97433 -0.00444 0.00000 -0.02585 -0.02566 -1.99999 D131 2.15878 -0.00412 0.00000 -0.02280 -0.02238 2.13640 D132 -0.01075 0.00377 0.00000 0.04380 0.04434 0.03359 D133 -0.87413 0.00235 0.00000 0.01883 0.01827 -0.85586 D134 -2.92121 -0.00202 0.00000 -0.02888 -0.02932 -2.95052 D135 1.33373 0.00015 0.00000 -0.01517 -0.01551 1.31822 D136 -3.12449 0.00174 0.00000 0.03908 0.03896 -3.08553 D137 1.11162 -0.00264 0.00000 -0.00863 -0.00863 1.10299 D138 -0.91663 -0.00046 0.00000 0.00508 0.00518 -0.91145 D139 1.13973 0.00242 0.00000 0.02672 0.02621 1.16593 D140 -0.90735 -0.00196 0.00000 -0.02099 -0.02138 -0.92873 D141 -2.93560 0.00022 0.00000 -0.00729 -0.00757 -2.94317 D142 1.77824 0.00126 0.00000 -0.00313 -0.00278 1.77545 D143 -1.15312 0.00034 0.00000 -0.02544 -0.02499 -1.17810 D144 -2.41747 -0.00265 0.00000 -0.01657 -0.01785 -2.43532 D145 0.93436 -0.00357 0.00000 -0.03888 -0.04005 0.89431 D146 -0.42594 0.00255 0.00000 0.03062 0.03074 -0.39521 D147 2.92589 0.00162 0.00000 0.00831 0.00854 2.93442 D148 -2.64330 -0.00291 0.00000 -0.05494 -0.05456 -2.69786 D149 0.09757 -0.00279 0.00000 -0.04817 -0.04786 0.04971 D150 0.27767 -0.00126 0.00000 -0.02784 -0.02803 0.24964 D151 3.01854 -0.00115 0.00000 -0.02107 -0.02133 2.99721 D152 0.48064 -0.00016 0.00000 0.00597 0.00617 0.48681 D153 -1.58303 -0.00119 0.00000 -0.01036 -0.01027 -1.59330 D154 2.59082 0.00232 0.00000 0.02220 0.02204 2.61285 D155 -2.31128 -0.00092 0.00000 -0.00448 -0.00421 -2.31549 D156 1.90824 -0.00195 0.00000 -0.02082 -0.02064 1.88759 D157 -0.20110 0.00156 0.00000 0.01175 0.01166 -0.18944 D158 0.08927 -0.00103 0.00000 -0.00696 -0.00724 0.08203 D159 2.25431 -0.00301 0.00000 -0.03182 -0.03207 2.22225 D160 -1.98190 -0.00048 0.00000 -0.00733 -0.00751 -1.98942 D161 2.14864 0.00031 0.00000 0.00455 0.00442 2.15306 D162 -1.96950 -0.00167 0.00000 -0.02031 -0.02040 -1.98990 D163 0.07746 0.00086 0.00000 0.00418 0.00415 0.08162 D164 -2.06474 0.00153 0.00000 0.01710 0.01710 -2.04764 D165 0.10030 -0.00045 0.00000 -0.00776 -0.00772 0.09258 D166 2.14727 0.00208 0.00000 0.01673 0.01683 2.16410 D167 0.80305 0.00252 0.00000 0.03378 0.03404 0.83709 D168 -1.31394 0.00239 0.00000 0.03275 0.03273 -1.28121 D169 2.90093 0.00294 0.00000 0.03476 0.03472 2.93566 D170 -0.89088 -0.00123 0.00000 -0.01198 -0.01196 -0.90284 D171 -2.98725 -0.00020 0.00000 0.00544 0.00558 -2.98167 D172 1.20578 -0.00137 0.00000 -0.00869 -0.00856 1.19722 D173 1.20216 0.00078 0.00000 0.00707 0.00696 1.20913 D174 -0.89421 0.00182 0.00000 0.02449 0.02450 -0.86971 D175 -2.98436 0.00064 0.00000 0.01036 0.01036 -2.97400 D176 -2.97572 0.00128 0.00000 0.01406 0.01402 -2.96170 D177 1.21109 0.00231 0.00000 0.03148 0.03156 1.24265 D178 -0.87906 0.00114 0.00000 0.01735 0.01742 -0.86163 D179 0.54677 -0.00364 0.00000 -0.03199 -0.03185 0.51492 D180 2.65777 -0.00116 0.00000 -0.02669 -0.02648 2.63129 D181 -1.57698 0.00051 0.00000 -0.01222 -0.01199 -1.58897 Item Value Threshold Converged? Maximum Force 0.025683 0.000450 NO RMS Force 0.003390 0.000300 NO Maximum Displacement 0.362206 0.001800 NO RMS Displacement 0.087508 0.001200 NO Predicted change in Energy=-1.551077D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.202653 1.730769 -1.630660 2 6 0 2.639357 1.678956 0.280574 3 6 0 3.678278 0.523095 0.464820 4 6 0 0.122279 0.886489 1.826900 5 6 0 3.780265 0.033889 -2.077200 6 6 0 4.890362 -1.514914 -0.498203 7 6 0 3.685118 -0.553667 -0.666670 8 6 0 1.293122 1.458125 -0.439108 9 6 0 -0.036016 1.190780 0.318592 10 6 0 -1.020181 0.027058 2.401684 11 6 0 -2.353933 0.304347 1.705507 12 6 0 -2.314267 -0.062275 0.194939 13 6 0 -0.869510 0.077556 -0.415945 14 6 0 -0.149561 -1.303558 -0.510970 15 6 0 1.257213 -1.175138 -1.019750 16 6 0 2.366320 -1.213015 -0.270047 17 6 0 2.429199 -1.452412 1.227485 18 6 0 3.384484 -0.328540 1.728669 19 1 0 -0.987837 0.431827 -1.442683 20 6 0 -0.763245 2.561545 0.141921 21 16 0 -2.967613 -1.812466 -0.012076 22 6 0 -4.703057 -1.312575 -0.239567 23 6 0 -4.716835 -0.188337 -1.264744 24 16 0 -3.517615 1.074447 -0.719061 25 1 0 3.115096 2.473027 -0.307011 26 1 0 2.448311 2.116275 1.265891 27 1 0 4.661852 1.001074 0.553511 28 1 0 1.068197 0.385453 2.037196 29 1 0 0.176622 1.832916 2.378307 30 1 0 3.768052 -0.761122 -2.831977 31 1 0 4.727298 0.574884 -2.179453 32 1 0 2.975078 0.728951 -2.311404 33 1 0 4.850207 -2.283531 -1.275854 34 1 0 4.918004 -2.031933 0.464566 35 1 0 5.837692 -0.973918 -0.605681 36 1 0 -1.118760 0.227697 3.473823 37 1 0 -0.779541 -1.040585 2.317818 38 1 0 -2.612443 1.359592 1.844320 39 1 0 -3.156957 -0.249786 2.199278 40 1 0 -0.730313 -1.924149 -1.202320 41 1 0 -0.172136 -1.817247 0.453288 42 1 0 1.342609 -0.859777 -2.057062 43 1 0 2.836773 -2.447406 1.442015 44 1 0 1.449578 -1.412507 1.704600 45 1 0 2.956629 0.262962 2.542345 46 1 0 4.315691 -0.747040 2.123960 47 1 0 -0.099230 3.379623 0.443991 48 1 0 -1.660606 2.640679 0.757786 49 1 0 -1.039891 2.729792 -0.901619 50 1 0 -5.138086 -0.986557 0.711156 51 1 0 -5.261769 -2.184346 -0.593056 52 1 0 -5.703354 0.280720 -1.342737 53 1 0 -4.440690 -0.567857 -2.252833 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4923155 0.1501365 0.1450744 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2539.0098097323 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2538.9283677693 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.39D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999077 -0.042579 -0.005619 -0.000672 Ang= -4.92 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 25807467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1697 1507. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2917 1299. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.87125073 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0066 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000107028 0.000388815 -0.001237378 2 6 0.002542709 0.000302660 -0.007236723 3 6 -0.007235004 0.001230823 0.001359009 4 6 -0.003729563 0.003461985 -0.000441609 5 6 0.002823224 -0.001669928 -0.000600268 6 6 -0.001065125 0.000575093 0.001156632 7 6 0.001810296 0.002878353 0.000557673 8 6 0.000897063 -0.002665077 0.000787669 9 6 -0.000556403 -0.004906486 0.000274639 10 6 -0.000846155 -0.000113555 0.000536614 11 6 -0.004783499 -0.000644986 0.000762879 12 6 -0.003553319 -0.000893436 -0.001776745 13 6 0.003083707 0.001975278 0.000009423 14 6 0.001163211 0.005413254 0.003063733 15 6 -0.001615363 -0.001772776 -0.000274015 16 6 0.002465249 -0.001295100 -0.001054688 17 6 -0.000280843 0.002318946 0.002179105 18 6 -0.001199706 0.002570586 0.000339960 19 1 0.000189641 0.001088176 0.000729331 20 6 -0.001406032 -0.000570931 -0.003685560 21 16 0.002351331 -0.000867579 -0.000827350 22 6 -0.002197554 -0.004271187 0.001707045 23 6 0.003811039 -0.001488482 0.002857694 24 16 -0.000074147 -0.001439712 -0.000933615 25 1 0.001500423 0.000236732 0.002357686 26 1 -0.000538715 -0.000402723 0.001123434 27 1 0.000762134 -0.000949087 -0.000191357 28 1 0.001521182 -0.005477793 -0.001433418 29 1 0.001180433 -0.001539294 -0.000229850 30 1 -0.000653598 0.000672112 0.000135771 31 1 0.000411803 0.000710228 0.000309652 32 1 -0.000778774 0.001172274 -0.000210760 33 1 0.000494744 0.000356208 -0.000153718 34 1 0.000683582 -0.000760992 -0.000425322 35 1 0.000372060 -0.001058221 -0.000249818 36 1 0.000184449 -0.000257471 0.000560299 37 1 0.000167206 -0.001120110 -0.000612145 38 1 0.001881019 0.001212045 0.000484888 39 1 0.001761657 -0.000441165 0.000777762 40 1 -0.000911429 0.000568938 -0.001429892 41 1 0.000349183 0.000842134 -0.000806350 42 1 -0.000466013 0.000512908 0.001218725 43 1 -0.000319293 0.000219331 -0.000365482 44 1 0.001030930 0.002192823 0.001485614 45 1 0.000544016 -0.000588288 -0.000337711 46 1 0.000882351 -0.000982286 0.000399240 47 1 -0.000798090 -0.000067821 0.000435117 48 1 0.000519300 0.001448892 -0.000478798 49 1 -0.000650814 0.001575381 0.000293650 50 1 0.000338731 0.000067234 -0.000558317 51 1 0.000259833 0.001379863 0.000259731 52 1 -0.001819531 0.000549736 -0.000637129 53 1 -0.000396509 0.000323680 0.000025043 ------------------------------------------------------------------- Cartesian Forces: Max 0.007236723 RMS 0.001783257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008250328 RMS 0.001468517 Search for a local minimum. Step number 2 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-02 DEPred=-1.55D-02 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 5.0454D-01 1.5627D+00 Trust test= 7.21D-01 RLast= 5.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00259 0.00281 0.00292 Eigenvalues --- 0.00325 0.00364 0.00430 0.00494 0.00680 Eigenvalues --- 0.00960 0.00999 0.01361 0.01403 0.01722 Eigenvalues --- 0.01761 0.02075 0.02501 0.02689 0.03218 Eigenvalues --- 0.03332 0.03421 0.03722 0.03843 0.04043 Eigenvalues --- 0.04129 0.04232 0.04287 0.04404 0.04557 Eigenvalues --- 0.04711 0.04775 0.04810 0.04956 0.04973 Eigenvalues --- 0.05064 0.05125 0.05224 0.05234 0.05260 Eigenvalues --- 0.05434 0.05462 0.05542 0.05583 0.05649 Eigenvalues --- 0.05665 0.05882 0.05923 0.06068 0.06375 Eigenvalues --- 0.06461 0.07047 0.07129 0.07236 0.07541 Eigenvalues --- 0.07706 0.08065 0.08144 0.08300 0.08448 Eigenvalues --- 0.08485 0.08528 0.09266 0.09514 0.09675 Eigenvalues --- 0.09932 0.10134 0.10688 0.10847 0.10887 Eigenvalues --- 0.10966 0.11177 0.11546 0.12000 0.12387 Eigenvalues --- 0.12567 0.13574 0.14604 0.15309 0.15853 Eigenvalues --- 0.15868 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16074 0.17971 Eigenvalues --- 0.18170 0.18653 0.19514 0.20173 0.20551 Eigenvalues --- 0.20698 0.21419 0.21554 0.23344 0.23951 Eigenvalues --- 0.24273 0.24502 0.24632 0.25144 0.25358 Eigenvalues --- 0.25806 0.26156 0.26386 0.26451 0.27126 Eigenvalues --- 0.27333 0.27475 0.27707 0.28077 0.28452 Eigenvalues --- 0.28708 0.29093 0.29402 0.30028 0.30208 Eigenvalues --- 0.31737 0.33480 0.33594 0.33821 0.33852 Eigenvalues --- 0.33866 0.33879 0.33983 0.33989 0.34032 Eigenvalues --- 0.34033 0.34046 0.34061 0.34075 0.34083 Eigenvalues --- 0.34143 0.34150 0.34165 0.34178 0.34199 Eigenvalues --- 0.34210 0.34329 0.34361 0.34427 0.34430 Eigenvalues --- 0.34563 0.34777 0.34856 0.34988 0.35492 Eigenvalues --- 0.36257 0.54012 0.85755 RFO step: Lambda=-6.60842808D-03 EMin= 2.29959928D-03 Quartic linear search produced a step of -0.09427. Iteration 1 RMS(Cart)= 0.09791887 RMS(Int)= 0.00214927 Iteration 2 RMS(Cart)= 0.00401182 RMS(Int)= 0.00023894 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00023892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31622 0.00020 0.00272 -0.01141 -0.00869 2.30753 R2 2.95748 0.00582 0.00091 0.01701 0.01800 2.97548 R3 2.91475 0.00337 0.00062 0.00928 0.01006 2.92481 R4 2.07193 -0.00142 0.00078 -0.00706 -0.00628 2.06565 R5 2.06888 0.00040 0.00016 0.00034 0.00050 2.06938 R6 2.95169 0.00406 -0.00021 0.01536 0.01520 2.96688 R7 2.93298 0.00039 -0.00139 0.01036 0.00892 2.94190 R8 2.07332 -0.00063 0.00020 -0.00249 -0.00229 2.07103 R9 2.92306 0.00107 -0.00115 0.00935 0.00816 2.93122 R10 2.91178 0.00164 -0.00183 0.01437 0.01256 2.92435 R11 2.06147 -0.00579 -0.00120 -0.00918 -0.01038 2.05108 R12 2.07244 -0.00019 0.00036 -0.00204 -0.00168 2.07076 R13 2.89311 0.00163 0.00086 0.00124 0.00210 2.89522 R14 2.07171 -0.00029 0.00008 -0.00107 -0.00099 2.07072 R15 2.07009 0.00022 0.00021 -0.00031 -0.00010 2.06999 R16 2.05823 -0.00111 -0.00090 0.00110 0.00020 2.05843 R17 2.93059 -0.00075 0.00021 -0.00329 -0.00308 2.92751 R18 2.06761 0.00037 0.00049 -0.00116 -0.00067 2.06695 R19 2.06577 -0.00095 0.00004 -0.00261 -0.00256 2.06321 R20 2.07153 -0.00047 0.00004 -0.00138 -0.00134 2.07018 R21 2.88533 0.00032 -0.00041 0.00220 0.00127 2.88660 R22 2.93498 0.00366 0.00149 0.00532 0.00730 2.94228 R23 2.97206 0.00436 0.00576 -0.00864 -0.00281 2.96924 R24 2.95128 0.00052 0.00053 -0.00057 -0.00004 2.95124 R25 2.89100 -0.00124 -0.00126 0.00184 0.00062 2.89162 R26 2.06962 -0.00017 0.00029 -0.00168 -0.00139 2.06823 R27 2.07423 -0.00107 -0.00036 -0.00119 -0.00155 2.07268 R28 2.93839 0.00043 -0.00058 0.00312 0.00260 2.94099 R29 2.06978 -0.00152 0.00011 -0.00438 -0.00427 2.06551 R30 2.06640 0.00016 0.00085 -0.00321 -0.00237 2.06403 R31 2.97598 0.00742 0.00359 0.00987 0.01345 2.98943 R32 3.55192 0.00092 -0.00169 0.00919 0.00729 3.55921 R33 3.57332 0.00233 -0.00348 0.02578 0.02209 3.59541 R34 2.94872 0.00825 0.00326 0.01338 0.01661 2.96533 R35 2.06465 -0.00038 0.00152 -0.00751 -0.00599 2.05866 R36 2.83734 0.00040 -0.00022 0.00192 0.00123 2.83856 R37 2.07041 -0.00173 0.00030 -0.00576 -0.00546 2.06495 R38 2.06506 -0.00058 -0.00010 -0.00104 -0.00114 2.06392 R39 2.53083 0.00054 0.00087 -0.00370 -0.00294 2.52789 R40 2.05517 -0.00096 0.00048 -0.00448 -0.00400 2.05117 R41 2.86832 0.00123 -0.00048 0.00225 0.00187 2.87019 R42 2.94388 0.00064 -0.00500 0.02241 0.01752 2.96140 R43 2.07195 -0.00010 -0.00015 0.00041 0.00026 2.07221 R44 2.06049 -0.00179 -0.00029 -0.00326 -0.00355 2.05694 R45 2.06578 -0.00004 0.00004 -0.00025 -0.00022 2.06556 R46 2.06883 -0.00116 0.00043 -0.00485 -0.00442 2.06442 R47 2.07131 -0.00010 0.00041 -0.00201 -0.00160 2.06971 R48 2.06215 -0.00155 -0.00026 -0.00280 -0.00306 2.05909 R49 2.06475 -0.00118 0.00067 -0.00590 -0.00523 2.05952 R50 3.43982 0.00177 -0.00298 0.01747 0.01459 3.45442 R51 2.87530 0.00019 -0.00223 0.00980 0.00782 2.88312 R52 2.06958 -0.00032 0.00003 -0.00096 -0.00092 2.06866 R53 2.06759 0.00004 -0.00003 0.00024 0.00021 2.06779 R54 3.44870 0.00283 -0.00251 0.02263 0.02025 3.46894 R55 2.06950 -0.00052 -0.00016 -0.00067 -0.00083 2.06867 R56 2.06717 -0.00026 0.00034 -0.00215 -0.00181 2.06536 A1 2.12774 0.00218 0.00117 0.01073 0.01168 2.13941 A2 1.88593 -0.00193 -0.00392 -0.00384 -0.00777 1.87816 A3 1.88063 0.00029 0.00484 -0.01353 -0.00849 1.87214 A4 1.80529 -0.00041 0.00037 -0.02071 -0.02007 1.78522 A5 1.90161 -0.00150 -0.00018 0.00275 0.00268 1.90429 A6 1.84288 0.00132 -0.00367 0.02873 0.02498 1.86786 A7 2.01170 -0.00144 0.00476 -0.02772 -0.02290 1.98880 A8 1.95569 0.00359 -0.00228 0.04455 0.04203 1.99772 A9 1.85759 -0.00099 0.00064 -0.01891 -0.01864 1.83894 A10 1.78488 -0.00102 0.00078 -0.00585 -0.00498 1.77990 A11 1.93366 0.00030 -0.00121 -0.00078 -0.00236 1.93130 A12 1.92082 -0.00034 -0.00328 0.01164 0.00867 1.92949 A13 1.97969 0.00151 0.00292 -0.00318 -0.00034 1.97935 A14 1.94665 -0.00081 0.00063 -0.01132 -0.01065 1.93600 A15 1.90242 -0.00134 0.00100 -0.01377 -0.01280 1.88962 A16 1.89107 -0.00018 -0.00209 0.00968 0.00764 1.89871 A17 1.90766 0.00003 -0.00167 0.00853 0.00689 1.91455 A18 1.83017 0.00075 -0.00124 0.01165 0.01030 1.84046 A19 1.93404 -0.00089 -0.00004 -0.00498 -0.00505 1.92899 A20 1.90632 0.00009 0.00195 -0.00943 -0.00749 1.89882 A21 1.97913 -0.00004 0.00256 -0.00944 -0.00687 1.97226 A22 1.87916 -0.00013 -0.00030 -0.00320 -0.00355 1.87561 A23 1.88231 0.00090 -0.00247 0.01804 0.01558 1.89789 A24 1.87956 0.00010 -0.00200 0.00984 0.00785 1.88741 A25 1.90678 0.00054 0.00217 -0.00618 -0.00402 1.90276 A26 1.99159 -0.00045 0.00055 -0.00387 -0.00332 1.98827 A27 1.93379 -0.00139 -0.00040 -0.00692 -0.00735 1.92644 A28 1.86988 0.00022 -0.00135 0.00917 0.00783 1.87771 A29 1.88465 0.00016 -0.00034 0.00051 0.00013 1.88478 A30 1.87330 0.00099 -0.00076 0.00818 0.00741 1.88071 A31 1.98572 0.00018 0.00004 0.00732 0.00768 1.99341 A32 1.93051 0.00077 0.00329 -0.00851 -0.00513 1.92538 A33 1.67673 -0.00049 -0.00180 -0.00773 -0.01015 1.66658 A34 1.86468 -0.00088 -0.00331 0.01050 0.00691 1.87159 A35 2.04737 0.00062 0.00466 -0.01255 -0.00776 2.03961 A36 1.95561 -0.00006 -0.00235 0.00905 0.00695 1.96257 A37 2.07850 -0.00339 -0.00095 -0.01431 -0.01552 2.06298 A38 2.03688 -0.00203 0.00158 -0.01906 -0.01784 2.01904 A39 2.14593 0.00550 0.00074 0.02263 0.02353 2.16946 A40 2.00644 0.00357 0.00161 0.01123 0.01311 2.01955 A41 1.95024 -0.00069 -0.00080 0.00862 0.00771 1.95795 A42 1.90776 -0.00337 -0.00398 -0.00125 -0.00538 1.90238 A43 1.92573 -0.00256 0.00193 -0.02806 -0.02610 1.89963 A44 1.76422 -0.00156 -0.00209 -0.00665 -0.00871 1.75552 A45 1.89827 0.00473 0.00320 0.01584 0.01906 1.91733 A46 1.95580 -0.00005 0.00168 -0.00482 -0.00322 1.95258 A47 1.90682 0.00051 -0.00067 0.00786 0.00716 1.91398 A48 1.92994 0.00021 -0.00106 0.00542 0.00441 1.93435 A49 1.91113 -0.00018 -0.00001 -0.00375 -0.00369 1.90744 A50 1.90992 -0.00048 0.00018 -0.00521 -0.00504 1.90488 A51 1.84702 -0.00001 -0.00023 0.00079 0.00051 1.84753 A52 1.95746 0.00086 0.00031 0.00363 0.00396 1.96142 A53 1.89940 0.00001 -0.00212 0.00663 0.00444 1.90384 A54 1.92080 0.00090 -0.00232 0.02300 0.02076 1.94155 A55 1.93511 -0.00108 0.00184 -0.02203 -0.02018 1.91493 A56 1.91551 -0.00140 0.00386 -0.02606 -0.02231 1.89320 A57 1.83141 0.00073 -0.00192 0.01609 0.01385 1.84527 A58 1.95985 0.00049 0.00122 0.00351 0.00448 1.96433 A59 1.89407 -0.00015 -0.00440 0.01811 0.01393 1.90800 A60 1.88767 -0.00081 -0.00145 -0.00391 -0.00524 1.88243 A61 1.93783 0.00066 0.00634 -0.02017 -0.01366 1.92417 A62 1.92085 0.00147 -0.00041 0.01482 0.01464 1.93548 A63 1.86013 -0.00183 -0.00184 -0.01282 -0.01501 1.84512 A64 1.94752 -0.00226 0.00065 -0.00587 -0.00504 1.94248 A65 1.99371 -0.00002 0.00104 0.00184 0.00254 1.99625 A66 1.84085 0.00102 0.00129 -0.00689 -0.00582 1.83503 A67 1.94799 0.00317 0.00016 0.02293 0.02300 1.97099 A68 1.86917 -0.00028 0.00109 -0.01113 -0.01002 1.85916 A69 1.85432 -0.00179 -0.00448 -0.00386 -0.00811 1.84621 A70 1.95760 0.00120 0.00454 -0.01667 -0.01331 1.94428 A71 1.87047 -0.00158 0.00296 -0.03227 -0.02924 1.84124 A72 1.93136 0.00120 -0.00021 0.02068 0.02101 1.95236 A73 1.90844 -0.00119 -0.00740 0.01452 0.00728 1.91572 A74 1.93753 -0.00027 -0.00012 0.00882 0.00883 1.94636 A75 1.85416 0.00050 -0.00024 0.00467 0.00450 1.85865 A76 2.19422 0.00587 -0.00127 0.02084 0.01901 2.21324 A77 2.00598 -0.00315 -0.00102 -0.00398 -0.00492 2.00106 A78 2.06815 -0.00259 0.00190 -0.01287 -0.01077 2.05738 A79 2.16238 -0.00110 -0.00113 0.01255 0.01120 2.17358 A80 1.86358 -0.00072 0.00152 -0.01669 -0.01595 1.84762 A81 2.20318 0.00213 -0.00066 0.00930 0.00944 2.21262 A82 1.80188 0.00017 -0.00044 -0.00484 -0.00597 1.79591 A83 1.93005 0.00026 -0.00033 0.00912 0.00893 1.93898 A84 1.97005 -0.00031 0.00321 -0.01688 -0.01330 1.95674 A85 1.94313 0.00042 -0.00099 0.00662 0.00581 1.94894 A86 1.96465 0.00007 -0.00241 0.01657 0.01432 1.97897 A87 1.85623 -0.00056 0.00084 -0.00974 -0.00901 1.84722 A88 1.82343 0.00033 0.00092 -0.00206 -0.00199 1.82144 A89 1.96416 -0.00018 0.00133 -0.00141 0.00012 1.96428 A90 1.92065 -0.00020 0.00056 -0.01060 -0.00972 1.91093 A91 1.97123 -0.00013 0.00010 0.00567 0.00611 1.97734 A92 1.94118 -0.00031 -0.00240 -0.00003 -0.00229 1.93889 A93 1.84523 0.00045 -0.00059 0.00768 0.00695 1.85218 A94 1.91965 -0.00021 0.00118 -0.00748 -0.00633 1.91332 A95 1.96354 0.00007 0.00243 -0.00984 -0.00742 1.95611 A96 1.94024 -0.00122 0.00046 -0.00757 -0.00711 1.93313 A97 1.86347 -0.00017 -0.00150 0.00361 0.00208 1.86555 A98 1.87724 0.00066 -0.00149 0.00945 0.00794 1.88518 A99 1.89615 0.00095 -0.00139 0.01329 0.01190 1.90805 A100 1.66036 0.00185 0.00337 -0.01215 -0.01017 1.65020 A101 1.87104 -0.00111 -0.00176 -0.00435 -0.00638 1.86465 A102 1.93047 0.00023 -0.00119 0.00865 0.00749 1.93796 A103 1.88432 -0.00008 0.00323 -0.01952 -0.01613 1.86819 A104 1.94051 0.00016 0.00135 -0.00374 -0.00238 1.93814 A105 1.94595 0.00050 -0.00069 0.00745 0.00679 1.95274 A106 1.89106 0.00029 -0.00088 0.01096 0.01005 1.90110 A107 1.87953 -0.00015 0.00105 -0.00596 -0.00514 1.87439 A108 1.95262 -0.00057 -0.00174 0.00485 0.00318 1.95580 A109 1.92833 0.00027 0.00184 -0.00696 -0.00513 1.92320 A110 1.89323 -0.00017 0.00165 -0.01471 -0.01295 1.88027 A111 1.92226 -0.00018 -0.00170 0.00839 0.00669 1.92895 A112 1.88775 0.00078 -0.00111 0.01426 0.01313 1.90088 A113 1.71807 0.00082 0.00094 0.00592 0.00553 1.72361 D1 0.54001 0.00091 -0.00445 0.01158 0.00701 0.54702 D2 -1.49154 0.00062 -0.00705 0.00579 -0.00080 -1.49234 D3 2.69122 -0.00041 -0.00221 -0.02212 -0.02383 2.66740 D4 -1.54390 0.00164 -0.00228 0.03589 0.03335 -1.51056 D5 2.70774 0.00134 -0.00488 0.03011 0.02554 2.73328 D6 0.60731 0.00032 -0.00004 0.00220 0.00251 0.60982 D7 2.75571 0.00091 0.00167 0.01113 0.01239 2.76810 D8 0.72416 0.00061 -0.00094 0.00534 0.00459 0.72875 D9 -1.37626 -0.00041 0.00390 -0.02257 -0.01844 -1.39471 D10 -1.66631 0.00182 0.01166 0.01736 0.02915 -1.63716 D11 1.70599 0.00173 0.00252 0.07585 0.07841 1.78440 D12 0.45620 0.00029 0.00745 0.00111 0.00869 0.46490 D13 -2.45468 0.00020 -0.00170 0.05959 0.05795 -2.39672 D14 2.41052 0.00099 0.00341 0.02497 0.02851 2.43903 D15 -0.50037 0.00091 -0.00574 0.08346 0.07777 -0.42259 D16 0.88725 -0.00128 0.00267 -0.03388 -0.03087 0.85637 D17 2.98607 -0.00173 0.00081 -0.02144 -0.02034 2.96573 D18 -1.26704 -0.00179 -0.00172 -0.01763 -0.01890 -1.28594 D19 3.01364 0.00166 0.00311 0.00186 0.00481 3.01846 D20 -1.17072 0.00121 0.00125 0.01430 0.01534 -1.15537 D21 0.85936 0.00115 -0.00128 0.01811 0.01679 0.87615 D22 -1.22309 0.00085 -0.00077 0.01183 0.01112 -1.21197 D23 0.87573 0.00040 -0.00263 0.02427 0.02166 0.89739 D24 2.90581 0.00034 -0.00516 0.02808 0.02310 2.92891 D25 1.56413 -0.00046 0.00448 0.01291 0.01733 1.58146 D26 -0.58069 -0.00042 0.00293 0.00812 0.01108 -0.56961 D27 -2.63371 -0.00074 0.00245 0.00638 0.00872 -2.62499 D28 -0.60017 0.00000 -0.00050 0.02615 0.02556 -0.57461 D29 -2.74500 0.00004 -0.00205 0.02137 0.01932 -2.72568 D30 1.48517 -0.00028 -0.00253 0.01962 0.01695 1.50212 D31 -2.65580 0.00034 0.00188 0.02504 0.02713 -2.62867 D32 1.48255 0.00038 0.00034 0.02025 0.02089 1.50344 D33 -0.57046 0.00006 -0.00015 0.01851 0.01852 -0.55194 D34 -2.67982 0.00008 -0.00088 0.04077 0.03984 -2.63998 D35 -0.46765 -0.00107 0.00251 0.01885 0.02138 -0.44627 D36 1.63441 0.00217 0.00338 0.04339 0.04671 1.68112 D37 -0.53876 0.00034 -0.00094 0.04250 0.04151 -0.49725 D38 1.67341 -0.00080 0.00244 0.02057 0.02304 1.69646 D39 -2.50772 0.00243 0.00332 0.04512 0.04838 -2.45934 D40 1.47375 0.00000 -0.00150 0.04197 0.04049 1.51424 D41 -2.59726 -0.00115 0.00188 0.02005 0.02202 -2.57524 D42 -0.49521 0.00208 0.00276 0.04460 0.04736 -0.44785 D43 -0.56568 0.00035 0.00061 -0.01986 -0.01917 -0.58484 D44 -2.68688 0.00026 -0.00001 -0.01737 -0.01730 -2.70418 D45 1.57026 -0.00015 0.00125 -0.02606 -0.02476 1.54550 D46 -2.73716 0.00048 -0.00064 -0.01027 -0.01087 -2.74803 D47 1.42483 0.00039 -0.00127 -0.00777 -0.00901 1.41582 D48 -0.60122 -0.00002 0.00000 -0.01647 -0.01646 -0.61769 D49 1.56102 -0.00033 0.00267 -0.03352 -0.03084 1.53018 D50 -0.56018 -0.00042 0.00204 -0.03102 -0.02898 -0.58916 D51 -2.58623 -0.00083 0.00331 -0.03972 -0.03643 -2.62266 D52 -3.12861 0.00004 0.00049 0.02044 0.02120 -3.10741 D53 1.01905 -0.00042 -0.00134 0.01906 0.01776 1.03681 D54 -1.19229 -0.00006 0.00131 0.00720 0.00824 -1.18405 D55 1.08721 0.00068 -0.00035 0.03322 0.03311 1.12032 D56 -1.04831 0.00022 -0.00218 0.03184 0.02967 -1.01864 D57 3.02354 0.00058 0.00047 0.01998 0.02015 3.04369 D58 -1.00894 0.00052 -0.00094 0.03352 0.03283 -0.97611 D59 3.13872 0.00005 -0.00277 0.03214 0.02939 -3.11507 D60 0.92738 0.00042 -0.00012 0.02027 0.01987 0.94726 D61 3.10062 0.00019 -0.00070 0.00454 0.00355 3.10417 D62 -1.01280 0.00031 -0.00085 0.01524 0.01444 -0.99836 D63 1.25208 0.00040 0.00098 0.01367 0.01486 1.26694 D64 1.00829 -0.00019 -0.00091 -0.00020 -0.00139 1.00690 D65 -3.10513 -0.00007 -0.00106 0.01050 0.00950 -3.09563 D66 -0.84026 0.00002 0.00077 0.00893 0.00993 -0.83033 D67 -1.10833 -0.00012 0.00000 -0.00291 -0.00318 -1.11151 D68 1.06144 0.00000 -0.00015 0.00779 0.00771 1.06915 D69 -2.95687 0.00009 0.00168 0.00622 0.00813 -2.94874 D70 1.97342 -0.00027 0.00048 -0.03872 -0.03807 1.93535 D71 -0.83882 -0.00163 0.00134 -0.05487 -0.05320 -0.89202 D72 -0.13387 -0.00043 -0.00037 -0.03700 -0.03737 -0.17124 D73 -2.94611 -0.00179 0.00048 -0.05315 -0.05251 -2.99862 D74 -2.30002 0.00034 0.00259 -0.04933 -0.04678 -2.34680 D75 1.17092 -0.00103 0.00344 -0.06548 -0.06191 1.10901 D76 -3.11536 0.00250 0.00457 0.07097 0.07564 -3.03972 D77 0.94319 0.00274 0.00256 0.07428 0.07711 1.02030 D78 -1.06342 -0.00085 -0.00077 0.07052 0.06972 -0.99370 D79 -0.19936 0.00239 0.01333 0.01421 0.02760 -0.17175 D80 -2.42399 0.00263 0.01133 0.01751 0.02908 -2.39492 D81 1.85258 -0.00097 0.00800 0.01375 0.02169 1.87427 D82 1.03885 -0.00058 -0.00610 -0.00270 -0.00879 1.03007 D83 -1.19106 -0.00299 -0.00780 -0.03092 -0.03860 -1.22966 D84 3.06251 -0.00145 -0.00370 -0.02280 -0.02637 3.03614 D85 -2.98902 0.00157 -0.00295 -0.00361 -0.00637 -2.99539 D86 1.06426 -0.00084 -0.00466 -0.03183 -0.03618 1.02808 D87 -0.96536 0.00070 -0.00056 -0.02371 -0.02396 -0.98932 D88 -1.06874 0.00091 -0.00272 -0.01715 -0.02002 -1.08876 D89 2.98454 -0.00150 -0.00442 -0.04538 -0.04984 2.93470 D90 0.95492 0.00004 -0.00033 -0.03725 -0.03761 0.91731 D91 1.22944 0.00023 0.00201 -0.04058 -0.03852 1.19091 D92 -0.84542 0.00054 0.00150 -0.03374 -0.03221 -0.87763 D93 -2.97651 0.00015 0.00120 -0.03841 -0.03716 -3.01367 D94 -0.89320 -0.00154 0.00288 -0.04939 -0.04659 -0.93980 D95 -2.96806 -0.00123 0.00237 -0.04256 -0.04028 -3.00834 D96 1.18404 -0.00162 0.00207 -0.04723 -0.04523 1.13881 D97 -2.92021 0.00026 0.00049 -0.02080 -0.02026 -2.94047 D98 1.28812 0.00057 -0.00002 -0.01396 -0.01395 1.27417 D99 -0.84296 0.00018 -0.00032 -0.01863 -0.01890 -0.86187 D100 1.09730 -0.00031 -0.00197 -0.00305 -0.00496 1.09234 D101 -1.05022 0.00048 -0.00302 0.01783 0.01491 -1.03532 D102 -3.04817 -0.00088 0.00152 -0.01751 -0.01597 -3.06414 D103 -3.06716 0.00018 -0.00172 0.00112 -0.00058 -3.06774 D104 1.06850 0.00097 -0.00276 0.02200 0.01929 1.08779 D105 -0.92944 -0.00039 0.00177 -0.01334 -0.01159 -0.94103 D106 -1.04998 -0.00020 -0.00190 -0.00295 -0.00482 -1.05480 D107 3.08568 0.00059 -0.00294 0.01792 0.01505 3.10073 D108 1.08774 -0.00077 0.00159 -0.01742 -0.01583 1.07191 D109 -0.50439 0.00045 0.00009 0.01833 0.01840 -0.48599 D110 1.64441 0.00151 0.00579 0.00787 0.01396 1.65837 D111 -2.62732 -0.00115 0.00084 0.00017 0.00073 -2.62659 D112 1.62286 0.00029 -0.00110 0.01364 0.01248 1.63535 D113 -2.51151 0.00135 0.00459 0.00317 0.00804 -2.50347 D114 -0.50006 -0.00131 -0.00036 -0.00453 -0.00519 -0.50525 D115 -2.64511 -0.00028 0.00005 0.00500 0.00514 -2.63997 D116 -0.49630 0.00078 0.00575 -0.00547 0.00069 -0.49561 D117 1.51516 -0.00188 0.00080 -0.01317 -0.01254 1.50262 D118 -0.52008 -0.00040 0.00365 -0.01757 -0.01399 -0.53407 D119 1.73417 0.00034 0.00576 -0.00085 0.00474 1.73891 D120 -2.52635 -0.00027 0.00110 0.00020 0.00122 -2.52513 D121 -2.64410 -0.00102 0.00378 -0.02890 -0.02523 -2.66934 D122 -0.38985 -0.00028 0.00589 -0.01219 -0.00651 -0.39636 D123 1.63281 -0.00090 0.00123 -0.01114 -0.01003 1.62278 D124 1.58378 -0.00008 0.00232 -0.00995 -0.00736 1.57642 D125 -2.44515 0.00066 0.00443 0.00676 0.01136 -2.43379 D126 -0.42249 0.00004 -0.00022 0.00782 0.00784 -0.41464 D127 1.57495 -0.00214 -0.00067 -0.07766 -0.07830 1.49665 D128 -2.54621 -0.00118 0.00192 -0.07413 -0.07222 -2.61843 D129 -0.45435 -0.00016 0.00389 -0.07543 -0.07116 -0.52552 D130 -1.99999 0.00136 0.00242 0.06379 0.06612 -1.93387 D131 2.13640 0.00036 0.00211 0.05269 0.05472 2.19112 D132 0.03359 -0.00016 -0.00418 0.07632 0.07206 0.10565 D133 -0.85586 -0.00195 -0.00172 -0.05651 -0.05751 -0.91337 D134 -2.95052 -0.00017 0.00276 -0.04358 -0.04058 -2.99111 D135 1.31822 -0.00051 0.00146 -0.04169 -0.03996 1.27826 D136 -3.08553 -0.00158 -0.00367 -0.07003 -0.07329 3.12437 D137 1.10299 0.00019 0.00081 -0.05709 -0.05636 1.04663 D138 -0.91145 -0.00014 -0.00049 -0.05521 -0.05574 -0.96719 D139 1.16593 -0.00186 -0.00247 -0.06642 -0.06843 1.09750 D140 -0.92873 -0.00008 0.00202 -0.05348 -0.05150 -0.98023 D141 -2.94317 -0.00042 0.00071 -0.05160 -0.05088 -2.99405 D142 1.77545 0.00268 0.00026 0.10353 0.10365 1.87910 D143 -1.17810 0.00225 0.00236 0.08017 0.08269 -1.09542 D144 -2.43532 0.00068 0.00168 0.06242 0.06398 -2.37134 D145 0.89431 0.00024 0.00378 0.03907 0.04302 0.93733 D146 -0.39521 0.00042 -0.00290 0.08215 0.07934 -0.31586 D147 2.93442 -0.00002 -0.00080 0.05879 0.05838 2.99281 D148 -2.69786 0.00144 0.00514 0.02335 0.02939 -2.66848 D149 0.04971 0.00236 0.00451 0.03807 0.04314 0.09286 D150 0.24964 0.00188 0.00264 0.04849 0.05164 0.30128 D151 2.99721 0.00280 0.00201 0.06321 0.06540 3.06261 D152 0.48681 0.00188 -0.00058 0.06891 0.06807 0.55488 D153 -1.59330 0.00116 0.00097 0.05951 0.06036 -1.53294 D154 2.61285 0.00191 -0.00208 0.07680 0.07448 2.68733 D155 -2.31549 0.00128 0.00040 0.05167 0.05223 -2.26325 D156 1.88759 0.00057 0.00195 0.04227 0.04452 1.93211 D157 -0.18944 0.00131 -0.00110 0.05955 0.05864 -0.13080 D158 0.08203 -0.00058 0.00068 -0.05478 -0.05391 0.02812 D159 2.22225 -0.00065 0.00302 -0.05460 -0.05156 2.17069 D160 -1.98942 -0.00037 0.00071 -0.04099 -0.04011 -2.02953 D161 2.15306 0.00003 -0.00042 -0.04364 -0.04404 2.10903 D162 -1.98990 -0.00004 0.00192 -0.04347 -0.04169 -2.03159 D163 0.08162 0.00024 -0.00039 -0.02985 -0.03024 0.05138 D164 -2.04764 -0.00035 -0.00161 -0.04020 -0.04163 -2.08927 D165 0.09258 -0.00042 0.00073 -0.04003 -0.03928 0.05330 D166 2.16410 -0.00014 -0.00159 -0.02641 -0.02783 2.13627 D167 0.83709 0.00067 -0.00321 0.05483 0.05144 0.88853 D168 -1.28121 0.00105 -0.00309 0.05702 0.05396 -1.22725 D169 2.93566 0.00061 -0.00327 0.05056 0.04731 2.98297 D170 -0.90284 0.00021 0.00113 -0.00031 0.00099 -0.90185 D171 -2.98167 0.00085 -0.00053 0.01870 0.01826 -2.96342 D172 1.19722 0.00006 0.00081 0.00212 0.00297 1.20020 D173 1.20913 -0.00013 -0.00066 0.00529 0.00469 1.21382 D174 -0.86971 0.00051 -0.00231 0.02430 0.02196 -0.84775 D175 -2.97400 -0.00028 -0.00098 0.00772 0.00667 -2.96732 D176 -2.96170 0.00070 -0.00132 0.02182 0.02063 -2.94107 D177 1.24265 0.00134 -0.00298 0.04083 0.03789 1.28055 D178 -0.86163 0.00054 -0.00164 0.02426 0.02261 -0.83902 D179 0.51492 0.00062 0.00300 -0.04872 -0.04589 0.46903 D180 2.63129 -0.00025 0.00250 -0.05484 -0.05236 2.57892 D181 -1.58897 0.00049 0.00113 -0.04151 -0.04039 -1.62936 Item Value Threshold Converged? Maximum Force 0.008250 0.000450 NO RMS Force 0.001469 0.000300 NO Maximum Displacement 0.483545 0.001800 NO RMS Displacement 0.097540 0.001200 NO Predicted change in Energy=-4.352510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.206503 1.685053 -1.596416 2 6 0 2.633172 1.657790 0.310579 3 6 0 3.709490 0.521619 0.483436 4 6 0 0.009988 1.028538 1.863979 5 6 0 3.748407 0.090443 -2.085196 6 6 0 4.959859 -1.450867 -0.565209 7 6 0 3.721057 -0.528248 -0.683856 8 6 0 1.281533 1.423294 -0.406073 9 6 0 -0.076956 1.221108 0.327303 10 6 0 -1.141807 0.172062 2.442391 11 6 0 -2.448698 0.380808 1.674334 12 6 0 -2.338376 -0.060640 0.186034 13 6 0 -0.863090 0.054849 -0.373181 14 6 0 -0.105623 -1.319330 -0.388107 15 6 0 1.281226 -1.174652 -0.946701 16 6 0 2.430076 -1.228268 -0.263538 17 6 0 2.597427 -1.558206 1.209556 18 6 0 3.495514 -0.384621 1.731047 19 1 0 -0.949928 0.356615 -1.416341 20 6 0 -0.772342 2.586310 0.024545 21 16 0 -2.964756 -1.828369 0.012315 22 6 0 -4.716864 -1.343266 -0.178404 23 6 0 -4.764293 -0.278542 -1.270108 24 16 0 -3.535584 1.012693 -0.831099 25 1 0 3.082608 2.449898 -0.293928 26 1 0 2.444136 2.080142 1.303081 27 1 0 4.672522 1.041010 0.545804 28 1 0 0.956300 0.577452 2.145188 29 1 0 0.006881 2.018000 2.334862 30 1 0 3.720254 -0.692427 -2.851390 31 1 0 4.688074 0.639300 -2.210372 32 1 0 2.925575 0.782168 -2.261222 33 1 0 4.926718 -2.196700 -1.364578 34 1 0 5.023231 -1.987028 0.383763 35 1 0 5.880996 -0.869658 -0.682730 36 1 0 -1.296833 0.426380 3.495545 37 1 0 -0.881567 -0.893312 2.426544 38 1 0 -2.729005 1.436001 1.726186 39 1 0 -3.271967 -0.167315 2.137773 40 1 0 -0.697860 -1.972119 -1.033996 41 1 0 -0.093285 -1.787657 0.598490 42 1 0 1.320859 -0.850173 -1.981740 43 1 0 3.085002 -2.531282 1.343149 44 1 0 1.641104 -1.631975 1.724147 45 1 0 3.053994 0.156912 2.571616 46 1 0 4.461326 -0.754949 2.082466 47 1 0 -0.118988 3.408735 0.334867 48 1 0 -1.706978 2.700347 0.572929 49 1 0 -0.965085 2.693348 -1.042772 50 1 0 -5.123064 -0.959532 0.762920 51 1 0 -5.269768 -2.243739 -0.462627 52 1 0 -5.745594 0.202578 -1.332801 53 1 0 -4.524439 -0.721719 -2.239946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4879557 0.1472532 0.1422893 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2524.6147599203 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2524.5345453582 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.35D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.009883 0.000895 -0.003641 Ang= 1.21 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 26231547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2101 1246. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2599 1552. Error on total polarization charges = 0.01158 SCF Done: E(RB3LYP) = -1651.87037800 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.008305682 -0.001071687 -0.002978512 2 6 -0.001985943 0.001730179 0.001209279 3 6 0.000572138 -0.001260455 0.001040795 4 6 0.001276187 -0.000243489 0.002701247 5 6 0.000304449 0.000775655 -0.001047020 6 6 0.000755271 -0.000675959 0.000480097 7 6 0.002131027 0.000781182 -0.000018182 8 6 -0.008253385 -0.001418903 -0.002576380 9 6 -0.000723885 -0.000698422 0.000416124 10 6 0.001118997 0.000066449 -0.000089739 11 6 0.000947061 0.000445533 0.000128152 12 6 -0.000285151 0.002060879 0.000996319 13 6 -0.000704029 -0.001617834 0.000078243 14 6 0.000366111 0.000458049 0.000194819 15 6 0.000261159 -0.002472240 0.001619718 16 6 -0.002285612 0.006104277 0.002450001 17 6 -0.002230611 -0.004737620 -0.003705133 18 6 0.002200311 -0.003649396 0.000244357 19 1 0.002458888 0.000735008 0.000370423 20 6 -0.002312523 -0.000344424 0.000416176 21 16 -0.001093604 -0.003472133 -0.003115611 22 6 0.000514867 -0.001032126 0.000563543 23 6 -0.000463938 0.000634353 0.002283272 24 16 0.001017246 0.001739511 0.000157462 25 1 -0.000191745 0.001175550 -0.000051310 26 1 0.000068024 -0.000681988 -0.000410400 27 1 -0.000150124 0.000574077 0.000376927 28 1 -0.000292463 0.004175253 0.002119723 29 1 -0.000413337 -0.000580034 0.000561607 30 1 -0.000127777 -0.000028634 0.000260621 31 1 0.000893571 0.000241363 -0.000435032 32 1 0.000870772 0.002843881 0.000148294 33 1 0.000369063 0.001002836 0.000377025 34 1 0.000966015 0.000438024 -0.000399878 35 1 0.000068346 -0.000391900 -0.000155092 36 1 -0.000363333 0.000202789 -0.000211886 37 1 0.000605232 0.000357327 -0.000994218 38 1 0.000091566 0.000271643 -0.000284494 39 1 -0.001506878 -0.000121294 0.000392761 40 1 0.000876143 0.001835520 0.001141546 41 1 -0.000821085 -0.000263176 -0.001643678 42 1 0.000319271 -0.000631266 -0.000443012 43 1 0.000667962 0.000110824 -0.001240530 44 1 -0.002953820 -0.001753865 -0.000602170 45 1 0.000475172 -0.001752136 0.000463976 46 1 -0.000347579 0.000055925 0.000287530 47 1 -0.000373172 -0.000248813 -0.000145263 48 1 -0.000007967 -0.000440454 0.000089256 49 1 0.000066740 -0.000285149 -0.000111402 50 1 0.000112268 0.000712050 0.000235816 51 1 0.000039781 -0.000167913 -0.000249905 52 1 -0.000972144 0.000474423 0.000124032 53 1 0.000140784 0.000038751 -0.001020294 ------------------------------------------------------------------- Cartesian Forces: Max 0.008305682 RMS 0.001651429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008918185 RMS 0.001841817 Search for a local minimum. Step number 3 out of a maximum of 318 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= 8.73D-04 DEPred=-4.35D-03 R=-2.01D-01 Trust test=-2.01D-01 RLast= 5.31D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59052. Iteration 1 RMS(Cart)= 0.05716833 RMS(Int)= 0.00074738 Iteration 2 RMS(Cart)= 0.00143510 RMS(Int)= 0.00005801 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00005800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30753 0.00887 0.00513 0.00000 0.00513 2.31266 R2 2.97548 -0.00189 -0.01063 0.00000 -0.01065 2.96483 R3 2.92481 -0.00022 -0.00594 0.00000 -0.00599 2.91882 R4 2.06565 0.00010 0.00371 0.00000 0.00371 2.06936 R5 2.06938 0.00018 -0.00030 0.00000 -0.00030 2.06908 R6 2.96688 0.00335 -0.00897 0.00000 -0.00898 2.95790 R7 2.94190 -0.00189 -0.00527 0.00000 -0.00526 2.93664 R8 2.07103 0.00013 0.00135 0.00000 0.00135 2.07238 R9 2.93122 -0.00038 -0.00482 0.00000 -0.00480 2.92641 R10 2.92435 -0.00266 -0.00742 0.00000 -0.00743 2.91692 R11 2.05108 0.00439 0.00613 0.00000 0.00613 2.05721 R12 2.07076 -0.00004 0.00099 0.00000 0.00099 2.07175 R13 2.89522 0.00158 -0.00124 0.00000 -0.00124 2.89398 R14 2.07072 0.00004 0.00058 0.00000 0.00058 2.07131 R15 2.06999 0.00052 0.00006 0.00000 0.00006 2.07005 R16 2.05843 -0.00264 -0.00012 0.00000 -0.00012 2.05831 R17 2.92751 0.00046 0.00182 0.00000 0.00182 2.92933 R18 2.06695 0.00068 0.00039 0.00000 0.00039 2.06734 R19 2.06321 -0.00087 0.00151 0.00000 0.00151 2.06472 R20 2.07018 -0.00012 0.00079 0.00000 0.00079 2.07098 R21 2.88660 0.00286 -0.00075 0.00000 -0.00063 2.88597 R22 2.94228 0.00158 -0.00431 0.00000 -0.00442 2.93786 R23 2.96924 0.00163 0.00166 0.00000 0.00164 2.97088 R24 2.95124 0.00061 0.00002 0.00000 0.00002 2.95127 R25 2.89162 -0.00042 -0.00037 0.00000 -0.00038 2.89124 R26 2.06823 0.00033 0.00082 0.00000 0.00082 2.06905 R27 2.07268 -0.00052 0.00092 0.00000 0.00092 2.07359 R28 2.94099 0.00016 -0.00154 0.00000 -0.00155 2.93944 R29 2.06551 0.00006 0.00252 0.00000 0.00252 2.06803 R30 2.06403 0.00088 0.00140 0.00000 0.00140 2.06543 R31 2.98943 -0.00013 -0.00794 0.00000 -0.00794 2.98149 R32 3.55921 -0.00193 -0.00430 0.00000 -0.00426 3.55496 R33 3.59541 -0.00112 -0.01304 0.00000 -0.01299 3.58241 R34 2.96533 -0.00043 -0.00981 0.00000 -0.00980 2.95553 R35 2.05866 0.00194 0.00354 0.00000 0.00354 2.06220 R36 2.83856 -0.00247 -0.00072 0.00000 -0.00062 2.83794 R37 2.06495 0.00073 0.00322 0.00000 0.00322 2.06818 R38 2.06392 -0.00024 0.00068 0.00000 0.00068 2.06460 R39 2.52789 0.00104 0.00174 0.00000 0.00177 2.52966 R40 2.05117 0.00055 0.00236 0.00000 0.00236 2.05353 R41 2.87019 -0.00062 -0.00110 0.00000 -0.00112 2.86907 R42 2.96140 -0.00451 -0.01035 0.00000 -0.01036 2.95103 R43 2.07221 -0.00077 -0.00015 0.00000 -0.00015 2.07205 R44 2.05694 0.00245 0.00209 0.00000 0.00209 2.05903 R45 2.06556 0.00040 0.00013 0.00000 0.00013 2.06569 R46 2.06442 0.00017 0.00261 0.00000 0.00261 2.06703 R47 2.06971 0.00020 0.00095 0.00000 0.00095 2.07065 R48 2.05909 0.00039 0.00181 0.00000 0.00181 2.06089 R49 2.05952 0.00015 0.00309 0.00000 0.00309 2.06261 R50 3.45442 -0.00123 -0.00862 0.00000 -0.00864 3.44578 R51 2.88312 -0.00128 -0.00462 0.00000 -0.00468 2.87844 R52 2.06866 -0.00043 0.00055 0.00000 0.00055 2.06921 R53 2.06779 -0.00018 -0.00012 0.00000 -0.00012 2.06767 R54 3.46894 0.00044 -0.01196 0.00000 -0.01199 3.45696 R55 2.06867 -0.00048 0.00049 0.00000 0.00049 2.06916 R56 2.06536 -0.00004 0.00107 0.00000 0.00107 2.06643 A1 2.13941 -0.00032 -0.00689 0.00000 -0.00681 2.13260 A2 1.87816 0.00184 0.00459 0.00000 0.00456 1.88272 A3 1.87214 -0.00179 0.00501 0.00000 0.00499 1.87713 A4 1.78522 0.00095 0.01185 0.00000 0.01179 1.79702 A5 1.90429 -0.00033 -0.00158 0.00000 -0.00159 1.90270 A6 1.86786 -0.00009 -0.01475 0.00000 -0.01475 1.85311 A7 1.98880 0.00617 0.01352 0.00000 0.01352 2.00232 A8 1.99772 -0.00892 -0.02482 0.00000 -0.02476 1.97296 A9 1.83894 0.00141 0.01101 0.00000 0.01112 1.85006 A10 1.77990 0.00160 0.00294 0.00000 0.00291 1.78281 A11 1.93130 -0.00225 0.00139 0.00000 0.00148 1.93279 A12 1.92949 0.00192 -0.00512 0.00000 -0.00518 1.92431 A13 1.97935 0.00074 0.00020 0.00000 0.00023 1.97958 A14 1.93600 -0.00006 0.00629 0.00000 0.00627 1.94227 A15 1.88962 0.00019 0.00756 0.00000 0.00756 1.89718 A16 1.89871 -0.00037 -0.00451 0.00000 -0.00451 1.89420 A17 1.91455 -0.00116 -0.00407 0.00000 -0.00407 1.91048 A18 1.84046 0.00064 -0.00608 0.00000 -0.00604 1.83442 A19 1.92899 -0.00098 0.00298 0.00000 0.00299 1.93198 A20 1.89882 0.00091 0.00443 0.00000 0.00444 1.90326 A21 1.97226 0.00192 0.00406 0.00000 0.00406 1.97632 A22 1.87561 -0.00031 0.00210 0.00000 0.00211 1.87772 A23 1.89789 -0.00050 -0.00920 0.00000 -0.00920 1.88869 A24 1.88741 -0.00114 -0.00464 0.00000 -0.00463 1.88278 A25 1.90276 0.00122 0.00237 0.00000 0.00238 1.90514 A26 1.98827 0.00100 0.00196 0.00000 0.00196 1.99023 A27 1.92644 -0.00103 0.00434 0.00000 0.00434 1.93079 A28 1.87771 -0.00088 -0.00462 0.00000 -0.00462 1.87309 A29 1.88478 -0.00029 -0.00008 0.00000 -0.00007 1.88471 A30 1.88071 -0.00009 -0.00438 0.00000 -0.00437 1.87634 A31 1.99341 0.00289 -0.00454 0.00000 -0.00462 1.98879 A32 1.92538 0.00128 0.00303 0.00000 0.00300 1.92838 A33 1.66658 -0.00343 0.00599 0.00000 0.00615 1.67273 A34 1.87159 -0.00414 -0.00408 0.00000 -0.00401 1.86757 A35 2.03961 0.00231 0.00458 0.00000 0.00455 2.04416 A36 1.96257 0.00163 -0.00411 0.00000 -0.00418 1.95838 A37 2.06298 0.00192 0.00916 0.00000 0.00927 2.07225 A38 2.01904 0.00489 0.01053 0.00000 0.01064 2.02969 A39 2.16946 -0.00653 -0.01389 0.00000 -0.01391 2.15555 A40 2.01955 -0.00156 -0.00774 0.00000 -0.00779 2.01177 A41 1.95795 -0.00212 -0.00455 0.00000 -0.00453 1.95342 A42 1.90238 0.00103 0.00318 0.00000 0.00321 1.90559 A43 1.89963 0.00150 0.01541 0.00000 0.01541 1.91504 A44 1.75552 0.00065 0.00514 0.00000 0.00513 1.76064 A45 1.91733 0.00094 -0.01126 0.00000 -0.01125 1.90608 A46 1.95258 0.00054 0.00190 0.00000 0.00192 1.95449 A47 1.91398 -0.00101 -0.00423 0.00000 -0.00422 1.90976 A48 1.93435 -0.00005 -0.00260 0.00000 -0.00261 1.93174 A49 1.90744 0.00036 0.00218 0.00000 0.00217 1.90960 A50 1.90488 -0.00015 0.00298 0.00000 0.00298 1.90786 A51 1.84753 0.00032 -0.00030 0.00000 -0.00029 1.84724 A52 1.96142 -0.00099 -0.00234 0.00000 -0.00234 1.95908 A53 1.90384 0.00031 -0.00262 0.00000 -0.00260 1.90123 A54 1.94155 -0.00053 -0.01226 0.00000 -0.01227 1.92929 A55 1.91493 0.00086 0.01192 0.00000 0.01192 1.92685 A56 1.89320 0.00054 0.01317 0.00000 0.01319 1.90639 A57 1.84527 -0.00011 -0.00818 0.00000 -0.00808 1.83719 A58 1.96433 -0.00064 -0.00265 0.00000 -0.00259 1.96174 A59 1.90800 -0.00174 -0.00822 0.00000 -0.00826 1.89974 A60 1.88243 0.00175 0.00309 0.00000 0.00308 1.88551 A61 1.92417 0.00220 0.00807 0.00000 0.00802 1.93219 A62 1.93548 -0.00069 -0.00864 0.00000 -0.00870 1.92678 A63 1.84512 -0.00093 0.00886 0.00000 0.00897 1.85410 A64 1.94248 0.00037 0.00298 0.00000 0.00296 1.94543 A65 1.99625 -0.00234 -0.00150 0.00000 -0.00141 1.99484 A66 1.83503 0.00087 0.00344 0.00000 0.00348 1.83850 A67 1.97099 -0.00021 -0.01358 0.00000 -0.01359 1.95740 A68 1.85916 0.00015 0.00591 0.00000 0.00591 1.86507 A69 1.84621 0.00152 0.00479 0.00000 0.00474 1.85096 A70 1.94428 0.00423 0.00786 0.00000 0.00819 1.95247 A71 1.84124 0.00302 0.01726 0.00000 0.01721 1.85845 A72 1.95236 -0.00464 -0.01240 0.00000 -0.01254 1.93982 A73 1.91572 -0.00210 -0.00430 0.00000 -0.00433 1.91139 A74 1.94636 -0.00120 -0.00522 0.00000 -0.00525 1.94111 A75 1.85865 0.00075 -0.00266 0.00000 -0.00265 1.85601 A76 2.21324 -0.00735 -0.01123 0.00000 -0.01109 2.20215 A77 2.00106 0.00365 0.00290 0.00000 0.00288 2.00395 A78 2.05738 0.00362 0.00636 0.00000 0.00631 2.06369 A79 2.17358 0.00357 -0.00661 0.00000 -0.00658 2.16700 A80 1.84762 0.00294 0.00942 0.00000 0.00961 1.85724 A81 2.21262 -0.00704 -0.00557 0.00000 -0.00575 2.20687 A82 1.79591 -0.00049 0.00353 0.00000 0.00370 1.79960 A83 1.93898 -0.00064 -0.00527 0.00000 -0.00531 1.93367 A84 1.95674 0.00181 0.00785 0.00000 0.00777 1.96451 A85 1.94894 -0.00040 -0.00343 0.00000 -0.00347 1.94547 A86 1.97897 -0.00108 -0.00846 0.00000 -0.00849 1.97048 A87 1.84722 0.00075 0.00532 0.00000 0.00536 1.85257 A88 1.82144 0.00151 0.00118 0.00000 0.00138 1.82282 A89 1.96428 -0.00094 -0.00007 0.00000 -0.00012 1.96416 A90 1.91093 0.00030 0.00574 0.00000 0.00567 1.91660 A91 1.97734 -0.00058 -0.00361 0.00000 -0.00368 1.97367 A92 1.93889 -0.00099 0.00135 0.00000 0.00131 1.94020 A93 1.85218 0.00066 -0.00410 0.00000 -0.00407 1.84811 A94 1.91332 0.00025 0.00374 0.00000 0.00374 1.91707 A95 1.95611 -0.00002 0.00438 0.00000 0.00439 1.96051 A96 1.93313 0.00032 0.00420 0.00000 0.00420 1.93733 A97 1.86555 -0.00021 -0.00123 0.00000 -0.00122 1.86433 A98 1.88518 -0.00009 -0.00469 0.00000 -0.00468 1.88049 A99 1.90805 -0.00027 -0.00703 0.00000 -0.00703 1.90103 A100 1.65020 0.00181 0.00600 0.00000 0.00634 1.65653 A101 1.86465 -0.00151 0.00377 0.00000 0.00384 1.86850 A102 1.93796 -0.00020 -0.00442 0.00000 -0.00443 1.93353 A103 1.86819 0.00096 0.00953 0.00000 0.00948 1.87767 A104 1.93814 0.00081 0.00140 0.00000 0.00140 1.93954 A105 1.95274 0.00012 -0.00401 0.00000 -0.00402 1.94872 A106 1.90110 -0.00019 -0.00593 0.00000 -0.00592 1.89518 A107 1.87439 0.00068 0.00303 0.00000 0.00310 1.87749 A108 1.95580 -0.00099 -0.00188 0.00000 -0.00189 1.95391 A109 1.92320 0.00101 0.00303 0.00000 0.00303 1.92623 A110 1.88027 -0.00001 0.00765 0.00000 0.00762 1.88789 A111 1.92895 -0.00103 -0.00395 0.00000 -0.00395 1.92500 A112 1.90088 0.00028 -0.00775 0.00000 -0.00775 1.89313 A113 1.72361 -0.00001 -0.00327 0.00000 -0.00295 1.72066 D1 0.54702 0.00118 -0.00414 0.00000 -0.00408 0.54294 D2 -1.49234 0.00103 0.00047 0.00000 0.00038 -1.49195 D3 2.66740 0.00301 0.01407 0.00000 0.01397 2.68136 D4 -1.51056 -0.00155 -0.01969 0.00000 -0.01960 -1.53016 D5 2.73328 -0.00170 -0.01508 0.00000 -0.01514 2.71813 D6 0.60982 0.00028 -0.00148 0.00000 -0.00156 0.60826 D7 2.76810 -0.00146 -0.00732 0.00000 -0.00721 2.76089 D8 0.72875 -0.00161 -0.00271 0.00000 -0.00276 0.72599 D9 -1.39471 0.00037 0.01089 0.00000 0.01083 -1.38388 D10 -1.63716 -0.00434 -0.01721 0.00000 -0.01722 -1.65438 D11 1.78440 -0.00641 -0.04630 0.00000 -0.04629 1.73811 D12 0.46490 -0.00125 -0.00513 0.00000 -0.00515 0.45975 D13 -2.39672 -0.00331 -0.03422 0.00000 -0.03422 -2.43095 D14 2.43903 -0.00103 -0.01684 0.00000 -0.01686 2.42217 D15 -0.42259 -0.00310 -0.04593 0.00000 -0.04593 -0.46852 D16 0.85637 0.00578 0.01823 0.00000 0.01816 0.87453 D17 2.96573 0.00338 0.01201 0.00000 0.01195 2.97768 D18 -1.28594 0.00397 0.01116 0.00000 0.01106 -1.27488 D19 3.01846 -0.00065 -0.00284 0.00000 -0.00280 3.01565 D20 -1.15537 -0.00306 -0.00906 0.00000 -0.00902 -1.16439 D21 0.87615 -0.00247 -0.00991 0.00000 -0.00991 0.86624 D22 -1.21197 0.00144 -0.00657 0.00000 -0.00658 -1.21855 D23 0.89739 -0.00096 -0.01279 0.00000 -0.01279 0.88459 D24 2.92891 -0.00037 -0.01364 0.00000 -0.01368 2.91523 D25 1.58146 0.00278 -0.01023 0.00000 -0.01020 1.57127 D26 -0.56961 0.00304 -0.00654 0.00000 -0.00653 -0.57615 D27 -2.62499 0.00260 -0.00515 0.00000 -0.00510 -2.63010 D28 -0.57461 -0.00096 -0.01509 0.00000 -0.01508 -0.58969 D29 -2.72568 -0.00070 -0.01141 0.00000 -0.01141 -2.73710 D30 1.50212 -0.00114 -0.01001 0.00000 -0.00998 1.49214 D31 -2.62867 -0.00005 -0.01602 0.00000 -0.01607 -2.64474 D32 1.50344 0.00020 -0.01233 0.00000 -0.01241 1.49103 D33 -0.55194 -0.00024 -0.01094 0.00000 -0.01098 -0.56292 D34 -2.63998 -0.00016 -0.02353 0.00000 -0.02353 -2.66350 D35 -0.44627 -0.00127 -0.01262 0.00000 -0.01263 -0.45890 D36 1.68112 -0.00076 -0.02758 0.00000 -0.02758 1.65354 D37 -0.49725 -0.00015 -0.02451 0.00000 -0.02451 -0.52176 D38 1.69646 -0.00126 -0.01361 0.00000 -0.01361 1.68285 D39 -2.45934 -0.00075 -0.02857 0.00000 -0.02856 -2.48790 D40 1.51424 0.00069 -0.02391 0.00000 -0.02391 1.49032 D41 -2.57524 -0.00042 -0.01301 0.00000 -0.01302 -2.58826 D42 -0.44785 0.00009 -0.02797 0.00000 -0.02797 -0.47582 D43 -0.58484 0.00027 0.01132 0.00000 0.01130 -0.57354 D44 -2.70418 0.00015 0.01022 0.00000 0.01020 -2.69398 D45 1.54550 0.00041 0.01462 0.00000 0.01461 1.56011 D46 -2.74803 0.00011 0.00642 0.00000 0.00640 -2.74163 D47 1.41582 -0.00001 0.00532 0.00000 0.00530 1.42112 D48 -0.61769 0.00025 0.00972 0.00000 0.00971 -0.60797 D49 1.53018 0.00018 0.01821 0.00000 0.01821 1.54839 D50 -0.58916 0.00006 0.01711 0.00000 0.01712 -0.57204 D51 -2.62266 0.00032 0.02151 0.00000 0.02153 -2.60114 D52 -3.10741 0.00049 -0.01252 0.00000 -0.01259 -3.12000 D53 1.03681 -0.00001 -0.01049 0.00000 -0.01049 1.02632 D54 -1.18405 -0.00041 -0.00487 0.00000 -0.00481 -1.18885 D55 1.12032 0.00090 -0.01955 0.00000 -0.01962 1.10071 D56 -1.01864 0.00040 -0.01752 0.00000 -0.01752 -1.03616 D57 3.04369 0.00000 -0.01190 0.00000 -0.01184 3.03185 D58 -0.97611 0.00048 -0.01939 0.00000 -0.01945 -0.99556 D59 -3.11507 -0.00002 -0.01736 0.00000 -0.01735 -3.13243 D60 0.94726 -0.00042 -0.01174 0.00000 -0.01167 0.93559 D61 3.10417 -0.00118 -0.00210 0.00000 -0.00202 3.10215 D62 -0.99836 0.00046 -0.00853 0.00000 -0.00853 -1.00689 D63 1.26694 0.00142 -0.00878 0.00000 -0.00884 1.25810 D64 1.00690 -0.00159 0.00082 0.00000 0.00089 1.00779 D65 -3.09563 0.00005 -0.00561 0.00000 -0.00562 -3.10124 D66 -0.83033 0.00101 -0.00586 0.00000 -0.00593 -0.83626 D67 -1.11151 -0.00140 0.00188 0.00000 0.00195 -1.10956 D68 1.06915 0.00023 -0.00455 0.00000 -0.00456 1.06459 D69 -2.94874 0.00119 -0.00480 0.00000 -0.00487 -2.95361 D70 1.93535 -0.00035 0.02248 0.00000 0.02246 1.95781 D71 -0.89202 0.00275 0.03142 0.00000 0.03135 -0.86068 D72 -0.17124 -0.00254 0.02207 0.00000 0.02208 -0.14916 D73 -2.99862 0.00056 0.03101 0.00000 0.03097 -2.96764 D74 -2.34680 -0.00015 0.02763 0.00000 0.02764 -2.31917 D75 1.10901 0.00295 0.03656 0.00000 0.03652 1.14553 D76 -3.03972 -0.00332 -0.04466 0.00000 -0.04467 -3.08439 D77 1.02030 -0.00047 -0.04553 0.00000 -0.04557 0.97473 D78 -0.99370 -0.00239 -0.04117 0.00000 -0.04114 -1.03484 D79 -0.17175 -0.00167 -0.01630 0.00000 -0.01633 -0.18808 D80 -2.39492 0.00117 -0.01717 0.00000 -0.01723 -2.41215 D81 1.87427 -0.00074 -0.01281 0.00000 -0.01280 1.86147 D82 1.03007 0.00122 0.00519 0.00000 0.00518 1.03525 D83 -1.22966 0.00324 0.02279 0.00000 0.02278 -1.20688 D84 3.03614 0.00206 0.01557 0.00000 0.01554 3.05168 D85 -2.99539 -0.00129 0.00376 0.00000 0.00373 -2.99165 D86 1.02808 0.00073 0.02137 0.00000 0.02133 1.04940 D87 -0.98932 -0.00045 0.01415 0.00000 0.01409 -0.97522 D88 -1.08876 0.00068 0.01182 0.00000 0.01186 -1.07691 D89 2.93470 0.00270 0.02943 0.00000 0.02945 2.96415 D90 0.91731 0.00152 0.02221 0.00000 0.02221 0.93952 D91 1.19091 -0.00010 0.02275 0.00000 0.02273 1.21364 D92 -0.87763 0.00001 0.01902 0.00000 0.01900 -0.85863 D93 -3.01367 0.00014 0.02194 0.00000 0.02192 -2.99174 D94 -0.93980 0.00090 0.02751 0.00000 0.02754 -0.91226 D95 -3.00834 0.00101 0.02379 0.00000 0.02382 -2.98452 D96 1.13881 0.00114 0.02671 0.00000 0.02674 1.16554 D97 -2.94047 -0.00145 0.01197 0.00000 0.01196 -2.92851 D98 1.27417 -0.00134 0.00824 0.00000 0.00823 1.28240 D99 -0.86187 -0.00121 0.01116 0.00000 0.01115 -0.85071 D100 1.09234 0.00131 0.00293 0.00000 0.00292 1.09526 D101 -1.03532 0.00066 -0.00880 0.00000 -0.00883 -1.04414 D102 -3.06414 0.00092 0.00943 0.00000 0.00944 -3.05470 D103 -3.06774 0.00063 0.00034 0.00000 0.00034 -3.06740 D104 1.08779 -0.00002 -0.01139 0.00000 -0.01141 1.07638 D105 -0.94103 0.00024 0.00684 0.00000 0.00686 -0.93418 D106 -1.05480 0.00112 0.00285 0.00000 0.00284 -1.05196 D107 3.10073 0.00047 -0.00889 0.00000 -0.00891 3.09182 D108 1.07191 0.00073 0.00935 0.00000 0.00936 1.08126 D109 -0.48599 -0.00089 -0.01087 0.00000 -0.01087 -0.49686 D110 1.65837 0.00024 -0.00824 0.00000 -0.00830 1.65007 D111 -2.62659 -0.00082 -0.00043 0.00000 -0.00037 -2.62696 D112 1.63535 -0.00055 -0.00737 0.00000 -0.00736 1.62799 D113 -2.50347 0.00057 -0.00475 0.00000 -0.00480 -2.50827 D114 -0.50525 -0.00049 0.00307 0.00000 0.00314 -0.50211 D115 -2.63997 0.00007 -0.00303 0.00000 -0.00306 -2.64303 D116 -0.49561 0.00120 -0.00041 0.00000 -0.00050 -0.49610 D117 1.50262 0.00013 0.00741 0.00000 0.00744 1.51005 D118 -0.53407 -0.00015 0.00826 0.00000 0.00826 -0.52581 D119 1.73891 -0.00327 -0.00280 0.00000 -0.00277 1.73614 D120 -2.52513 -0.00145 -0.00072 0.00000 -0.00071 -2.52584 D121 -2.66934 0.00094 0.01490 0.00000 0.01493 -2.65441 D122 -0.39636 -0.00217 0.00384 0.00000 0.00390 -0.39246 D123 1.62278 -0.00036 0.00592 0.00000 0.00596 1.62875 D124 1.57642 0.00115 0.00435 0.00000 0.00428 1.58070 D125 -2.43379 -0.00196 -0.00671 0.00000 -0.00675 -2.44054 D126 -0.41464 -0.00014 -0.00463 0.00000 -0.00469 -0.41933 D127 1.49665 0.00053 0.04624 0.00000 0.04621 1.54286 D128 -2.61843 0.00002 0.04265 0.00000 0.04266 -2.57578 D129 -0.52552 -0.00017 0.04202 0.00000 0.04194 -0.48358 D130 -1.93387 0.00144 -0.03904 0.00000 -0.03903 -1.97290 D131 2.19112 0.00151 -0.03231 0.00000 -0.03231 2.15881 D132 0.10565 -0.00020 -0.04255 0.00000 -0.04255 0.06310 D133 -0.91337 0.00047 0.03396 0.00000 0.03380 -0.87957 D134 -2.99111 -0.00109 0.02397 0.00000 0.02392 -2.96719 D135 1.27826 -0.00142 0.02360 0.00000 0.02354 1.30180 D136 3.12437 0.00225 0.04328 0.00000 0.04318 -3.11564 D137 1.04663 0.00069 0.03328 0.00000 0.03330 1.07994 D138 -0.96719 0.00036 0.03291 0.00000 0.03292 -0.93426 D139 1.09750 0.00125 0.04041 0.00000 0.04031 1.13781 D140 -0.98023 -0.00031 0.03041 0.00000 0.03043 -0.94980 D141 -2.99405 -0.00063 0.03004 0.00000 0.03005 -2.96400 D142 1.87910 -0.00461 -0.06120 0.00000 -0.06118 1.81792 D143 -1.09542 -0.00456 -0.04883 0.00000 -0.04888 -1.14430 D144 -2.37134 0.00033 -0.03778 0.00000 -0.03772 -2.40906 D145 0.93733 0.00038 -0.02540 0.00000 -0.02542 0.91191 D146 -0.31586 -0.00082 -0.04685 0.00000 -0.04688 -0.36274 D147 2.99281 -0.00077 -0.03448 0.00000 -0.03458 2.95823 D148 -2.66848 -0.00228 -0.01735 0.00000 -0.01758 -2.68605 D149 0.09286 -0.00366 -0.02548 0.00000 -0.02562 0.06723 D150 0.30128 -0.00238 -0.03050 0.00000 -0.03062 0.27066 D151 3.06261 -0.00375 -0.03862 0.00000 -0.03866 3.02395 D152 0.55488 -0.00109 -0.04020 0.00000 -0.04014 0.51474 D153 -1.53294 -0.00003 -0.03564 0.00000 -0.03561 -1.56856 D154 2.68733 -0.00174 -0.04398 0.00000 -0.04392 2.64341 D155 -2.26325 -0.00047 -0.03085 0.00000 -0.03089 -2.29415 D156 1.93211 0.00058 -0.02629 0.00000 -0.02637 1.90575 D157 -0.13080 -0.00113 -0.03463 0.00000 -0.03467 -0.16547 D158 0.02812 0.00141 0.03183 0.00000 0.03180 0.05992 D159 2.17069 0.00093 0.03045 0.00000 0.03045 2.20114 D160 -2.02953 0.00067 0.02369 0.00000 0.02365 -2.00587 D161 2.10903 0.00017 0.02600 0.00000 0.02600 2.13503 D162 -2.03159 -0.00030 0.02462 0.00000 0.02466 -2.00694 D163 0.05138 -0.00056 0.01786 0.00000 0.01786 0.06924 D164 -2.08927 0.00010 0.02458 0.00000 0.02454 -2.06473 D165 0.05330 -0.00037 0.02320 0.00000 0.02319 0.07649 D166 2.13627 -0.00063 0.01643 0.00000 0.01639 2.15266 D167 0.88853 -0.00011 -0.03038 0.00000 -0.03034 0.85819 D168 -1.22725 -0.00002 -0.03186 0.00000 -0.03187 -1.25912 D169 2.98297 -0.00026 -0.02794 0.00000 -0.02795 2.95503 D170 -0.90185 0.00053 -0.00059 0.00000 -0.00063 -0.90248 D171 -2.96342 0.00067 -0.01078 0.00000 -0.01081 -2.97422 D172 1.20020 0.00028 -0.00176 0.00000 -0.00177 1.19843 D173 1.21382 -0.00020 -0.00277 0.00000 -0.00278 1.21104 D174 -0.84775 -0.00006 -0.01297 0.00000 -0.01296 -0.86071 D175 -2.96732 -0.00045 -0.00394 0.00000 -0.00392 -2.97125 D176 -2.94107 0.00022 -0.01218 0.00000 -0.01221 -2.95328 D177 1.28055 0.00036 -0.02238 0.00000 -0.02239 1.25816 D178 -0.83902 -0.00002 -0.01335 0.00000 -0.01335 -0.85238 D179 0.46903 0.00049 0.02710 0.00000 0.02714 0.49617 D180 2.57892 -0.00030 0.03092 0.00000 0.03092 2.60984 D181 -1.62936 -0.00056 0.02385 0.00000 0.02385 -1.60551 Item Value Threshold Converged? Maximum Force 0.008918 0.000450 NO RMS Force 0.001842 0.000300 NO Maximum Displacement 0.285320 0.001800 NO RMS Displacement 0.057457 0.001200 NO Predicted change in Energy=-8.348331D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.203757 1.712244 -1.616283 2 6 0 2.636784 1.670316 0.293004 3 6 0 3.691453 0.522673 0.472175 4 6 0 0.076532 0.943336 1.844394 5 6 0 3.767737 0.058313 -2.081236 6 6 0 4.920245 -1.488233 -0.526706 7 6 0 3.700639 -0.542886 -0.674351 8 6 0 1.288282 1.443782 -0.425281 9 6 0 -0.052863 1.202875 0.323200 10 6 0 -1.069881 0.084875 2.420049 11 6 0 -2.393078 0.335103 1.693843 12 6 0 -2.324426 -0.061550 0.191351 13 6 0 -0.866932 0.068093 -0.398696 14 6 0 -0.131524 -1.310772 -0.461923 15 6 0 1.267433 -1.174873 -0.990860 16 6 0 2.393257 -1.219620 -0.268042 17 6 0 2.498675 -1.497395 1.220848 18 6 0 3.430580 -0.352279 1.729688 19 1 0 -0.972446 0.401480 -1.432421 20 6 0 -0.767713 2.572581 0.095308 21 16 0 -2.966894 -1.818906 -0.003209 22 6 0 -4.709404 -1.325503 -0.215581 23 6 0 -4.736943 -0.224469 -1.267777 24 16 0 -3.525584 1.050674 -0.764668 25 1 0 3.101438 2.463948 -0.301466 26 1 0 2.446552 2.101201 1.281428 27 1 0 4.666825 1.017912 0.549926 28 1 0 1.023110 0.462002 2.084031 29 1 0 0.106956 1.908095 2.364242 30 1 0 3.749227 -0.731335 -2.841185 31 1 0 4.711677 0.602842 -2.192689 32 1 0 2.954745 0.752077 -2.291277 33 1 0 4.883345 -2.247383 -1.313560 34 1 0 4.962731 -2.013559 0.430378 35 1 0 5.856887 -0.930333 -0.638402 36 1 0 -1.191661 0.307160 3.485204 37 1 0 -0.820973 -0.982315 2.363358 38 1 0 -2.660975 1.391061 1.797750 39 1 0 -3.204846 -0.216380 2.174987 40 1 0 -0.717056 -1.944360 -1.135346 41 1 0 -0.139754 -1.806797 0.511488 42 1 0 1.334146 -0.854962 -2.027241 43 1 0 2.940155 -2.484534 1.402305 44 1 0 1.527364 -1.504512 1.714527 45 1 0 2.996688 0.218672 2.554706 46 1 0 4.376764 -0.751186 2.106593 47 1 0 -0.107596 3.391988 0.401038 48 1 0 -1.680786 2.666457 0.684245 49 1 0 -1.010277 2.716566 -0.959096 50 1 0 -5.132645 -0.976485 0.732062 51 1 0 -5.265851 -2.209435 -0.541506 52 1 0 -5.721585 0.249183 -1.338893 53 1 0 -4.475679 -0.629503 -2.249330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4904833 0.1489057 0.1438983 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2532.8070483730 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2532.7260622240 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.37D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003790 0.000359 -0.001498 Ang= 0.47 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006093 -0.000536 0.002143 Ang= -0.74 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= 25860288. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2813 151. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2931 2929. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.87255297 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0066 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003312832 -0.000201181 -0.001913069 2 6 0.000645369 0.000884567 -0.003713147 3 6 -0.003968305 0.000216380 0.001238731 4 6 -0.001544182 0.002183303 0.001105362 5 6 0.001761836 -0.000732311 -0.000770494 6 6 -0.000295849 0.000050039 0.000889415 7 6 0.001925247 0.002061881 0.000361874 8 6 -0.002902981 -0.002165380 -0.000575362 9 6 -0.000550813 -0.003102632 0.000258533 10 6 0.000000979 -0.000002328 0.000377172 11 6 -0.002399109 -0.000281680 0.000455141 12 6 -0.002142417 0.000240261 -0.000623661 13 6 0.001466749 0.000561250 0.000113741 14 6 0.000726811 0.003396399 0.001900311 15 6 -0.000863026 -0.002081525 0.000471281 16 6 0.000406886 0.001602622 0.000415872 17 6 -0.000908609 -0.000918857 -0.000816105 18 6 0.000181973 -0.000097608 0.000248667 19 1 0.001108033 0.000918335 0.000543597 20 6 -0.001747326 -0.000469063 -0.002020466 21 16 0.000988929 -0.001897168 -0.001778002 22 6 -0.001166169 -0.002910517 0.001193353 23 6 0.002056957 -0.000610470 0.002612542 24 16 0.000453762 -0.000097936 -0.000473145 25 1 0.000807142 0.000622069 0.001380943 26 1 -0.000287940 -0.000496104 0.000524060 27 1 0.000382087 -0.000338544 0.000050406 28 1 0.001047394 -0.000626332 0.000484426 29 1 0.000582370 -0.001058775 0.000097310 30 1 -0.000430633 0.000391366 0.000182882 31 1 0.000614972 0.000519510 0.000008300 32 1 -0.000138733 0.001823443 -0.000071378 33 1 0.000431782 0.000615574 0.000066072 34 1 0.000774964 -0.000253624 -0.000390507 35 1 0.000235350 -0.000784367 -0.000207245 36 1 -0.000038611 -0.000060060 0.000240959 37 1 0.000385159 -0.000473103 -0.000831118 38 1 0.001116639 0.000873406 0.000153904 39 1 0.000436381 -0.000274918 0.000626528 40 1 -0.000166804 0.001087549 -0.000405620 41 1 -0.000118319 0.000388172 -0.001162802 42 1 -0.000135228 0.000025109 0.000532312 43 1 0.000037105 0.000106090 -0.000669320 44 1 -0.000965992 -0.000124180 0.000310947 45 1 0.000503329 -0.001133981 -0.000027498 46 1 0.000362412 -0.000567738 0.000341085 47 1 -0.000627181 -0.000155262 0.000207432 48 1 0.000260105 0.000705387 -0.000189001 49 1 -0.000351538 0.000825225 0.000169419 50 1 0.000231475 0.000332643 -0.000231602 51 1 0.000162500 0.000756509 0.000053854 52 1 -0.001465932 0.000525515 -0.000337185 53 1 -0.000191832 0.000203036 -0.000409709 ------------------------------------------------------------------- Cartesian Forces: Max 0.003968305 RMS 0.001127754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004112041 RMS 0.000896621 Search for a local minimum. Step number 4 out of a maximum of 318 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 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00254 0.00280 0.00291 Eigenvalues --- 0.00321 0.00374 0.00444 0.00638 0.00756 Eigenvalues --- 0.00972 0.01148 0.01286 0.01435 0.01743 Eigenvalues --- 0.01776 0.02153 0.02548 0.02724 0.03204 Eigenvalues --- 0.03350 0.03652 0.03722 0.03980 0.04094 Eigenvalues --- 0.04116 0.04254 0.04259 0.04503 0.04533 Eigenvalues --- 0.04654 0.04789 0.04914 0.04944 0.05063 Eigenvalues --- 0.05126 0.05143 0.05241 0.05265 0.05387 Eigenvalues --- 0.05461 0.05568 0.05599 0.05635 0.05679 Eigenvalues --- 0.05723 0.05875 0.05906 0.06102 0.06376 Eigenvalues --- 0.06456 0.07026 0.07092 0.07518 0.07681 Eigenvalues --- 0.07790 0.08117 0.08133 0.08292 0.08463 Eigenvalues --- 0.08477 0.08942 0.09200 0.09505 0.09733 Eigenvalues --- 0.09933 0.10248 0.10703 0.10861 0.10879 Eigenvalues --- 0.10951 0.11139 0.11547 0.11994 0.12383 Eigenvalues --- 0.12595 0.13698 0.15268 0.15656 0.15833 Eigenvalues --- 0.15985 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.16726 0.17781 Eigenvalues --- 0.18275 0.19186 0.20163 0.20472 0.20653 Eigenvalues --- 0.20738 0.21402 0.21486 0.23413 0.23978 Eigenvalues --- 0.24186 0.24329 0.25070 0.25283 0.25608 Eigenvalues --- 0.25789 0.26171 0.26438 0.26638 0.27204 Eigenvalues --- 0.27473 0.27523 0.27717 0.28096 0.28617 Eigenvalues --- 0.28931 0.29137 0.29970 0.30160 0.30384 Eigenvalues --- 0.32391 0.33475 0.33592 0.33816 0.33851 Eigenvalues --- 0.33868 0.33879 0.33950 0.33992 0.34030 Eigenvalues --- 0.34033 0.34045 0.34062 0.34065 0.34082 Eigenvalues --- 0.34135 0.34149 0.34164 0.34180 0.34186 Eigenvalues --- 0.34203 0.34326 0.34361 0.34420 0.34429 Eigenvalues --- 0.34559 0.34772 0.34843 0.35076 0.35527 Eigenvalues --- 0.38477 0.54023 0.86289 RFO step: Lambda=-4.07763236D-03 EMin= 2.28028729D-03 Quartic linear search produced a step of -0.02031. Iteration 1 RMS(Cart)= 0.08945142 RMS(Int)= 0.00234654 Iteration 2 RMS(Cart)= 0.00393561 RMS(Int)= 0.00029317 Iteration 3 RMS(Cart)= 0.00000590 RMS(Int)= 0.00029315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31266 0.00372 0.00007 0.00055 0.00062 2.31328 R2 2.96483 0.00168 -0.00015 0.02074 0.02036 2.98519 R3 2.91882 0.00146 -0.00008 0.01243 0.01191 2.93073 R4 2.06936 -0.00080 0.00005 -0.00565 -0.00560 2.06376 R5 2.06908 0.00031 0.00000 0.00128 0.00128 2.07036 R6 2.95790 0.00350 -0.00013 0.02294 0.02294 2.98084 R7 2.93664 -0.00070 -0.00007 0.00161 0.00156 2.93821 R8 2.07238 -0.00032 0.00002 -0.00221 -0.00219 2.07019 R9 2.92641 0.00046 -0.00007 0.00599 0.00576 2.93218 R10 2.91692 -0.00018 -0.00010 0.00815 0.00821 2.92513 R11 2.05721 -0.00071 0.00009 -0.01006 -0.00997 2.04724 R12 2.07175 -0.00015 0.00001 -0.00120 -0.00118 2.07057 R13 2.89398 0.00161 -0.00002 0.00716 0.00714 2.90111 R14 2.07131 -0.00016 0.00001 -0.00101 -0.00100 2.07031 R15 2.07005 0.00034 0.00000 0.00102 0.00102 2.07107 R16 2.05831 -0.00168 0.00000 -0.00492 -0.00492 2.05339 R17 2.92933 -0.00026 0.00003 -0.00272 -0.00270 2.92663 R18 2.06734 0.00050 0.00001 0.00130 0.00131 2.06865 R19 2.06472 -0.00090 0.00002 -0.00402 -0.00399 2.06073 R20 2.07098 -0.00032 0.00001 -0.00171 -0.00170 2.06927 R21 2.88597 0.00141 -0.00001 0.00378 0.00373 2.88969 R22 2.93786 0.00235 -0.00006 0.01542 0.01531 2.95317 R23 2.97088 0.00291 0.00002 0.01159 0.01100 2.98188 R24 2.95127 0.00051 0.00000 0.00216 0.00216 2.95343 R25 2.89124 -0.00068 0.00000 -0.00126 -0.00102 2.89022 R26 2.06905 0.00004 0.00001 -0.00057 -0.00055 2.06850 R27 2.07359 -0.00086 0.00001 -0.00364 -0.00362 2.06997 R28 2.93944 0.00030 -0.00002 0.00208 0.00223 2.94167 R29 2.06803 -0.00086 0.00004 -0.00504 -0.00500 2.06303 R30 2.06543 0.00047 0.00002 0.00043 0.00045 2.06588 R31 2.98149 0.00411 -0.00011 0.02505 0.02478 3.00627 R32 3.55496 -0.00028 -0.00006 0.00052 0.00022 3.55518 R33 3.58241 0.00087 -0.00018 0.01578 0.01530 3.59772 R34 2.95553 0.00386 -0.00014 0.02574 0.02571 2.98124 R35 2.06220 0.00058 0.00005 -0.00112 -0.00107 2.06113 R36 2.83794 -0.00134 -0.00001 -0.00403 -0.00391 2.83403 R37 2.06818 -0.00073 0.00005 -0.00533 -0.00529 2.06289 R38 2.06460 -0.00046 0.00001 -0.00206 -0.00205 2.06254 R39 2.52966 0.00051 0.00002 -0.00060 -0.00012 2.52954 R40 2.05353 -0.00035 0.00003 -0.00315 -0.00311 2.05042 R41 2.86907 0.00074 -0.00002 0.00401 0.00409 2.87315 R42 2.95103 -0.00158 -0.00015 0.00308 0.00319 2.95422 R43 2.07205 -0.00041 0.00000 -0.00103 -0.00103 2.07103 R44 2.05903 0.00064 0.00003 -0.00112 -0.00109 2.05794 R45 2.06569 0.00018 0.00000 0.00036 0.00036 2.06605 R46 2.06703 -0.00062 0.00004 -0.00420 -0.00417 2.06286 R47 2.07065 0.00001 0.00001 -0.00067 -0.00065 2.07000 R48 2.06089 -0.00075 0.00003 -0.00424 -0.00421 2.05668 R49 2.06261 -0.00061 0.00004 -0.00450 -0.00446 2.05815 R50 3.44578 0.00050 -0.00012 0.00835 0.00841 3.45419 R51 2.87844 -0.00038 -0.00006 0.00218 0.00242 2.88086 R52 2.06921 -0.00034 0.00001 -0.00150 -0.00149 2.06772 R53 2.06767 -0.00005 0.00000 -0.00001 -0.00002 2.06765 R54 3.45696 0.00178 -0.00017 0.01922 0.01916 3.47612 R55 2.06916 -0.00050 0.00001 -0.00201 -0.00200 2.06716 R56 2.06643 -0.00017 0.00002 -0.00136 -0.00134 2.06509 A1 2.13260 0.00097 -0.00010 0.02009 0.01792 2.15053 A2 1.88272 0.00012 0.00007 -0.00415 -0.00362 1.87910 A3 1.87713 -0.00096 0.00007 -0.01481 -0.01400 1.86313 A4 1.79702 0.00012 0.00017 -0.00437 -0.00341 1.79360 A5 1.90270 -0.00086 -0.00002 -0.01573 -0.01517 1.88752 A6 1.85311 0.00073 -0.00021 0.02207 0.02163 1.87474 A7 2.00232 0.00198 0.00019 0.00750 0.00752 2.00984 A8 1.97296 -0.00248 -0.00035 0.01411 0.01340 1.98636 A9 1.85006 0.00020 0.00015 -0.01718 -0.01677 1.83329 A10 1.78281 0.00045 0.00004 -0.00071 -0.00069 1.78212 A11 1.93279 -0.00093 0.00002 -0.00969 -0.00975 1.92303 A12 1.92431 0.00075 -0.00007 0.00696 0.00707 1.93137 A13 1.97958 0.00114 0.00000 -0.00225 -0.00276 1.97682 A14 1.94227 -0.00057 0.00009 -0.00796 -0.00760 1.93467 A15 1.89718 -0.00069 0.00011 -0.01154 -0.01141 1.88577 A16 1.89420 -0.00020 -0.00006 0.00672 0.00670 1.90090 A17 1.91048 -0.00049 -0.00006 0.00028 0.00040 1.91087 A18 1.83442 0.00078 -0.00009 0.01624 0.01603 1.85045 A19 1.93198 -0.00092 0.00004 -0.00910 -0.00908 1.92291 A20 1.90326 0.00042 0.00006 -0.00184 -0.00181 1.90145 A21 1.97632 0.00074 0.00006 0.00326 0.00332 1.97964 A22 1.87772 -0.00020 0.00003 -0.00696 -0.00699 1.87073 A23 1.88869 0.00033 -0.00013 0.01171 0.01159 1.90028 A24 1.88278 -0.00041 -0.00007 0.00269 0.00263 1.88540 A25 1.90514 0.00081 0.00003 0.00410 0.00412 1.90926 A26 1.99023 0.00016 0.00003 -0.00009 -0.00008 1.99015 A27 1.93079 -0.00125 0.00006 -0.01331 -0.01326 1.91753 A28 1.87309 -0.00023 -0.00007 0.00509 0.00501 1.87810 A29 1.88471 -0.00002 0.00000 -0.00198 -0.00199 1.88272 A30 1.87634 0.00054 -0.00006 0.00657 0.00650 1.88283 A31 1.98879 0.00146 -0.00006 0.01490 0.01498 2.00377 A32 1.92838 0.00082 0.00004 0.00090 0.00088 1.92926 A33 1.67273 -0.00177 0.00008 -0.01174 -0.01179 1.66094 A34 1.86757 -0.00219 -0.00006 -0.01170 -0.01178 1.85579 A35 2.04416 0.00120 0.00007 0.01017 0.01009 2.05425 A36 1.95838 0.00077 -0.00006 -0.00149 -0.00134 1.95705 A37 2.07225 -0.00076 0.00013 -0.01325 -0.01279 2.05945 A38 2.02969 0.00160 0.00015 -0.00477 -0.00449 2.02520 A39 2.15555 -0.00070 -0.00020 0.01916 0.01855 2.17411 A40 2.01177 0.00097 -0.00011 0.01549 0.01560 2.02737 A41 1.95342 -0.00154 -0.00006 -0.01623 -0.01675 1.93667 A42 1.90559 -0.00089 0.00004 -0.01127 -0.01123 1.89436 A43 1.91504 -0.00036 0.00022 -0.01600 -0.01594 1.89910 A44 1.76064 -0.00076 0.00007 -0.00987 -0.00964 1.75101 A45 1.90608 0.00288 -0.00016 0.04170 0.04210 1.94818 A46 1.95449 0.00029 0.00003 -0.00380 -0.00364 1.95085 A47 1.90976 -0.00018 -0.00006 0.00698 0.00689 1.91664 A48 1.93174 0.00007 -0.00004 0.00095 0.00084 1.93258 A49 1.90960 0.00004 0.00003 -0.00073 -0.00063 1.90897 A50 1.90786 -0.00037 0.00004 -0.00543 -0.00554 1.90232 A51 1.84724 0.00015 0.00000 0.00237 0.00237 1.84961 A52 1.95908 -0.00009 -0.00003 -0.00223 -0.00253 1.95656 A53 1.90123 0.00024 -0.00004 0.00106 0.00098 1.90222 A54 1.92929 0.00033 -0.00017 0.01878 0.01863 1.94792 A55 1.92685 -0.00017 0.00017 -0.01695 -0.01675 1.91009 A56 1.90639 -0.00061 0.00019 -0.01377 -0.01349 1.89290 A57 1.83719 0.00034 -0.00012 0.01414 0.01378 1.85097 A58 1.96174 -0.00018 -0.00004 -0.00321 -0.00399 1.95775 A59 1.89974 -0.00091 -0.00012 0.00085 0.00087 1.90060 A60 1.88551 0.00045 0.00004 -0.00238 -0.00217 1.88334 A61 1.93219 0.00138 0.00011 0.00735 0.00809 1.94027 A62 1.92678 0.00059 -0.00012 0.02117 0.02157 1.94835 A63 1.85410 -0.00146 0.00012 -0.02544 -0.02613 1.82797 A64 1.94543 -0.00083 0.00004 -0.02314 -0.02317 1.92227 A65 1.99484 -0.00129 -0.00002 -0.01500 -0.01573 1.97911 A66 1.83850 0.00082 0.00005 0.01374 0.01416 1.85267 A67 1.95740 0.00144 -0.00019 0.01460 0.01457 1.97197 A68 1.86507 -0.00006 0.00008 0.01008 0.01014 1.87521 A69 1.85096 0.00001 0.00007 0.00324 0.00331 1.85426 A70 1.95247 0.00248 0.00010 0.00445 0.00385 1.95632 A71 1.85845 0.00060 0.00024 -0.00310 -0.00263 1.85582 A72 1.93982 -0.00150 -0.00017 0.00013 0.00015 1.93997 A73 1.91139 -0.00144 -0.00006 -0.00137 -0.00111 1.91028 A74 1.94111 -0.00082 -0.00007 -0.00692 -0.00687 1.93424 A75 1.85601 0.00062 -0.00004 0.00711 0.00697 1.86298 A76 2.20215 -0.00081 -0.00016 0.00406 0.00420 2.20635 A77 2.00395 0.00038 0.00004 0.00070 0.00038 2.00433 A78 2.06369 0.00047 0.00009 -0.00027 -0.00052 2.06318 A79 2.16700 0.00135 -0.00009 0.01404 0.01356 2.18056 A80 1.85724 0.00089 0.00013 -0.00722 -0.00742 1.84981 A81 2.20687 -0.00235 -0.00007 -0.00564 -0.00502 2.20184 A82 1.79960 -0.00007 0.00005 -0.00200 -0.00218 1.79742 A83 1.93367 -0.00009 -0.00007 0.00515 0.00511 1.93878 A84 1.96451 0.00063 0.00011 -0.00122 -0.00100 1.96352 A85 1.94547 -0.00009 -0.00005 -0.00041 -0.00033 1.94514 A86 1.97048 -0.00045 -0.00012 0.00410 0.00398 1.97446 A87 1.85257 0.00008 0.00007 -0.00520 -0.00515 1.84742 A88 1.82282 0.00069 0.00001 0.00060 0.00030 1.82313 A89 1.96416 -0.00052 0.00000 -0.00226 -0.00219 1.96197 A90 1.91660 0.00010 0.00008 -0.00372 -0.00352 1.91308 A91 1.97367 -0.00027 -0.00005 0.00022 0.00021 1.97387 A92 1.94020 -0.00056 0.00002 -0.00564 -0.00547 1.93473 A93 1.84811 0.00052 -0.00006 0.01009 0.00999 1.85810 A94 1.91707 0.00000 0.00005 -0.00368 -0.00364 1.91343 A95 1.96051 -0.00003 0.00006 -0.00318 -0.00312 1.95738 A96 1.93733 -0.00066 0.00006 -0.00724 -0.00718 1.93015 A97 1.86433 -0.00016 -0.00002 -0.00212 -0.00216 1.86217 A98 1.88049 0.00038 -0.00007 0.00654 0.00646 1.88696 A99 1.90103 0.00051 -0.00010 0.01037 0.01028 1.91130 A100 1.65653 0.00181 0.00008 -0.00074 -0.00252 1.65401 A101 1.86850 -0.00129 0.00005 -0.01447 -0.01495 1.85355 A102 1.93353 0.00006 -0.00006 0.00359 0.00360 1.93713 A103 1.87767 0.00033 0.00014 -0.00933 -0.00892 1.86875 A104 1.93954 0.00045 0.00002 0.00236 0.00246 1.94200 A105 1.94872 0.00034 -0.00006 0.00669 0.00664 1.95536 A106 1.89518 0.00009 -0.00008 0.01053 0.01035 1.90553 A107 1.87749 0.00017 0.00004 -0.00075 -0.00106 1.87643 A108 1.95391 -0.00074 -0.00003 -0.00346 -0.00329 1.95062 A109 1.92623 0.00057 0.00004 0.00142 0.00137 1.92760 A110 1.88789 -0.00011 0.00011 -0.01275 -0.01247 1.87542 A111 1.92500 -0.00051 -0.00006 0.00048 0.00044 1.92544 A112 1.89313 0.00057 -0.00011 0.01455 0.01441 1.90754 A113 1.72066 0.00048 -0.00005 0.01080 0.00883 1.72949 D1 0.54294 0.00106 -0.00006 0.08037 0.08058 0.62352 D2 -1.49195 0.00088 0.00001 0.06573 0.06610 -1.42585 D3 2.68136 0.00128 0.00020 0.06028 0.06080 2.74216 D4 -1.53016 0.00009 -0.00028 0.07578 0.07570 -1.45446 D5 2.71813 -0.00009 -0.00021 0.06115 0.06122 2.77936 D6 0.60826 0.00031 -0.00002 0.05570 0.05592 0.66419 D7 2.76089 -0.00035 -0.00011 0.05956 0.05935 2.82023 D8 0.72599 -0.00053 -0.00004 0.04493 0.04487 0.77086 D9 -1.38388 -0.00013 0.00015 0.03947 0.03957 -1.34431 D10 -1.65438 -0.00160 -0.00024 -0.10389 -0.10401 -1.75839 D11 1.73811 -0.00246 -0.00065 -0.10846 -0.10932 1.62879 D12 0.45975 -0.00070 -0.00007 -0.10027 -0.10020 0.35955 D13 -2.43095 -0.00156 -0.00048 -0.10484 -0.10551 -2.53646 D14 2.42217 -0.00015 -0.00024 -0.08358 -0.08337 2.33881 D15 -0.46852 -0.00101 -0.00065 -0.08815 -0.08868 -0.55720 D16 0.87453 0.00205 0.00026 -0.00264 -0.00211 0.87242 D17 2.97768 0.00083 0.00017 -0.00679 -0.00631 2.97136 D18 -1.27488 0.00110 0.00016 -0.01366 -0.01301 -1.28789 D19 3.01565 0.00040 -0.00004 0.01838 0.01821 3.03387 D20 -1.16439 -0.00082 -0.00013 0.01423 0.01401 -1.15038 D21 0.86624 -0.00055 -0.00014 0.00736 0.00731 0.87356 D22 -1.21855 0.00110 -0.00009 0.02179 0.02174 -1.19681 D23 0.88459 -0.00012 -0.00018 0.01764 0.01754 0.90213 D24 2.91523 0.00015 -0.00019 0.01077 0.01084 2.92607 D25 1.57127 0.00096 -0.00014 0.03178 0.03136 1.60263 D26 -0.57615 0.00113 -0.00009 0.03241 0.03217 -0.54397 D27 -2.63010 0.00073 -0.00007 0.02365 0.02338 -2.60672 D28 -0.58969 -0.00040 -0.00021 0.01546 0.01519 -0.57450 D29 -2.73710 -0.00023 -0.00016 0.01609 0.01600 -2.72110 D30 1.49214 -0.00062 -0.00014 0.00733 0.00720 1.49934 D31 -2.64474 0.00011 -0.00022 0.02396 0.02372 -2.62102 D32 1.49103 0.00028 -0.00017 0.02459 0.02453 1.51556 D33 -0.56292 -0.00012 -0.00015 0.01583 0.01573 -0.54719 D34 -2.66350 -0.00019 -0.00033 -0.00470 -0.00470 -2.66820 D35 -0.45890 -0.00123 -0.00018 -0.02818 -0.02849 -0.48739 D36 1.65354 0.00079 -0.00039 0.00610 0.00588 1.65942 D37 -0.52176 -0.00004 -0.00035 -0.00360 -0.00371 -0.52547 D38 1.68285 -0.00108 -0.00019 -0.02708 -0.02750 1.65535 D39 -2.48790 0.00094 -0.00040 0.00721 0.00687 -2.48103 D40 1.49032 0.00018 -0.00034 0.00478 0.00474 1.49506 D41 -2.58826 -0.00087 -0.00018 -0.01869 -0.01905 -2.60731 D42 -0.47582 0.00115 -0.00039 0.01559 0.01532 -0.46050 D43 -0.57354 0.00033 0.00016 -0.00189 -0.00152 -0.57506 D44 -2.69398 0.00021 0.00014 -0.00327 -0.00305 -2.69703 D45 1.56011 0.00010 0.00021 -0.01085 -0.01056 1.54955 D46 -2.74163 0.00042 0.00009 0.00494 0.00524 -2.73639 D47 1.42112 0.00030 0.00008 0.00356 0.00370 1.42483 D48 -0.60797 0.00019 0.00014 -0.00402 -0.00381 -0.61178 D49 1.54839 -0.00014 0.00026 -0.01805 -0.01770 1.53070 D50 -0.57204 -0.00025 0.00024 -0.01943 -0.01923 -0.59127 D51 -2.60114 -0.00036 0.00030 -0.02701 -0.02674 -2.62788 D52 -3.12000 0.00022 -0.00017 0.02543 0.02523 -3.09477 D53 1.02632 -0.00019 -0.00015 0.02311 0.02304 1.04936 D54 -1.18885 -0.00025 -0.00007 0.02752 0.02745 -1.16141 D55 1.10071 0.00075 -0.00027 0.04047 0.04014 1.14085 D56 -1.03616 0.00035 -0.00025 0.03815 0.03795 -0.99821 D57 3.03185 0.00029 -0.00017 0.04256 0.04236 3.07421 D58 -0.99556 0.00050 -0.00027 0.03624 0.03592 -0.95964 D59 -3.13243 0.00009 -0.00024 0.03392 0.03373 -3.09870 D60 0.93559 0.00003 -0.00017 0.03833 0.03814 0.97372 D61 3.10215 -0.00045 -0.00003 0.00641 0.00633 3.10848 D62 -1.00689 0.00043 -0.00012 0.01767 0.01759 -0.98929 D63 1.25810 0.00084 -0.00012 0.02068 0.02057 1.27866 D64 1.00779 -0.00084 0.00001 -0.00296 -0.00300 1.00479 D65 -3.10124 0.00004 -0.00008 0.00830 0.00826 -3.09298 D66 -0.83626 0.00045 -0.00008 0.01130 0.01123 -0.82503 D67 -1.10956 -0.00072 0.00003 -0.00148 -0.00151 -1.11107 D68 1.06459 0.00015 -0.00006 0.00977 0.00975 1.07434 D69 -2.95361 0.00057 -0.00007 0.01278 0.01272 -2.94089 D70 1.95781 -0.00015 0.00032 -0.02638 -0.02590 1.93191 D71 -0.86068 0.00066 0.00044 -0.02809 -0.02754 -0.88822 D72 -0.14916 -0.00125 0.00031 -0.04086 -0.04041 -0.18957 D73 -2.96764 -0.00044 0.00044 -0.04258 -0.04205 -3.00969 D74 -2.31917 0.00013 0.00039 -0.03166 -0.03113 -2.35030 D75 1.14553 0.00094 0.00052 -0.03338 -0.03277 1.11276 D76 -3.08439 -0.00067 -0.00063 -0.02558 -0.02617 -3.11057 D77 0.97473 0.00098 -0.00064 -0.00200 -0.00198 0.97275 D78 -1.03484 -0.00177 -0.00058 -0.03817 -0.03866 -1.07351 D79 -0.18808 -0.00012 -0.00023 -0.02235 -0.02214 -0.21022 D80 -2.41215 0.00152 -0.00024 0.00124 0.00205 -2.41009 D81 1.86147 -0.00123 -0.00018 -0.03493 -0.03463 1.82684 D82 1.03525 0.00045 0.00007 0.05073 0.05076 1.08601 D83 -1.20688 0.00028 0.00032 0.06385 0.06372 -1.14315 D84 3.05168 0.00043 0.00022 0.05905 0.05912 3.11080 D85 -2.99165 0.00023 0.00005 0.04559 0.04589 -2.94577 D86 1.04940 0.00007 0.00030 0.05870 0.05885 1.10825 D87 -0.97522 0.00021 0.00020 0.05390 0.05425 -0.92098 D88 -1.07691 0.00061 0.00017 0.04711 0.04747 -1.02943 D89 2.96415 0.00045 0.00041 0.06023 0.06043 3.02458 D90 0.93952 0.00059 0.00031 0.05543 0.05583 0.99536 D91 1.21364 0.00002 0.00032 -0.04049 -0.03991 1.17373 D92 -0.85863 0.00024 0.00027 -0.03335 -0.03283 -0.89146 D93 -2.99174 0.00008 0.00031 -0.03926 -0.03869 -3.03043 D94 -0.91226 -0.00030 0.00039 -0.04807 -0.04785 -0.96010 D95 -2.98452 -0.00007 0.00033 -0.04093 -0.04077 -3.02529 D96 1.16554 -0.00023 0.00038 -0.04684 -0.04662 1.11892 D97 -2.92851 -0.00062 0.00017 -0.04117 -0.04109 -2.96960 D98 1.28240 -0.00040 0.00012 -0.03403 -0.03401 1.24839 D99 -0.85071 -0.00056 0.00016 -0.03994 -0.03987 -0.89058 D100 1.09526 0.00048 0.00004 0.00509 0.00508 1.10034 D101 -1.04414 0.00059 -0.00012 0.02737 0.02726 -1.01689 D102 -3.05470 -0.00014 0.00013 -0.00070 -0.00068 -3.05539 D103 -3.06740 0.00046 0.00000 0.01091 0.01094 -3.05645 D104 1.07638 0.00057 -0.00016 0.03318 0.03312 1.10950 D105 -0.93418 -0.00016 0.00010 0.00512 0.00518 -0.92900 D106 -1.05196 0.00046 0.00004 0.01031 0.01035 -1.04160 D107 3.09182 0.00057 -0.00012 0.03259 0.03253 3.12435 D108 1.08126 -0.00016 0.00013 0.00452 0.00459 1.08585 D109 -0.49686 -0.00018 -0.00015 0.02302 0.02278 -0.47408 D110 1.65007 0.00082 -0.00011 0.03083 0.03101 1.68108 D111 -2.62696 -0.00113 -0.00001 0.00009 -0.00031 -2.62727 D112 1.62799 -0.00006 -0.00010 0.01078 0.01062 1.63862 D113 -2.50827 0.00094 -0.00007 0.01859 0.01886 -2.48941 D114 -0.50211 -0.00101 0.00004 -0.01215 -0.01247 -0.51458 D115 -2.64303 -0.00010 -0.00004 0.01038 0.01035 -2.63268 D116 -0.49610 0.00090 0.00000 0.01820 0.01858 -0.47752 D117 1.51005 -0.00104 0.00010 -0.01255 -0.01274 1.49731 D118 -0.52581 -0.00042 0.00012 -0.04902 -0.04864 -0.57444 D119 1.73614 -0.00168 -0.00004 -0.07699 -0.07748 1.65866 D120 -2.52584 -0.00093 -0.00001 -0.05926 -0.05920 -2.58503 D121 -2.65441 -0.00012 0.00021 -0.05317 -0.05278 -2.70719 D122 -0.39246 -0.00138 0.00005 -0.08113 -0.08162 -0.47409 D123 1.62875 -0.00063 0.00008 -0.06341 -0.06334 1.56540 D124 1.58070 0.00046 0.00006 -0.03940 -0.03891 1.54179 D125 -2.44054 -0.00080 -0.00009 -0.06737 -0.06775 -2.50829 D126 -0.41933 -0.00005 -0.00006 -0.04964 -0.04947 -0.46880 D127 1.54286 -0.00088 0.00065 -0.10206 -0.10103 1.44183 D128 -2.57578 -0.00080 0.00060 -0.10062 -0.10004 -2.67581 D129 -0.48358 -0.00020 0.00059 -0.08641 -0.08553 -0.56911 D130 -1.97290 0.00142 -0.00055 0.10175 0.10078 -1.87212 D131 2.15881 0.00096 -0.00046 0.09389 0.09336 2.25217 D132 0.06310 -0.00015 -0.00060 0.08860 0.08773 0.15083 D133 -0.87957 -0.00053 0.00048 -0.03129 -0.03073 -0.91031 D134 -2.96719 -0.00056 0.00034 -0.03020 -0.02990 -2.99709 D135 1.30180 -0.00088 0.00033 -0.03694 -0.03676 1.26503 D136 -3.11564 0.00047 0.00061 0.00116 0.00225 -3.11338 D137 1.07994 0.00043 0.00047 0.00226 0.00309 1.08302 D138 -0.93426 0.00012 0.00046 -0.00449 -0.00378 -0.93804 D139 1.13781 -0.00022 0.00057 -0.02048 -0.01983 1.11798 D140 -0.94980 -0.00025 0.00043 -0.01939 -0.01900 -0.96880 D141 -2.96400 -0.00057 0.00042 -0.02613 -0.02586 -2.98986 D142 1.81792 -0.00089 -0.00086 0.01250 0.01145 1.82937 D143 -1.14430 -0.00124 -0.00069 -0.01726 -0.01798 -1.16228 D144 -2.40906 0.00045 -0.00053 0.01051 0.00983 -2.39923 D145 0.91191 0.00010 -0.00036 -0.01926 -0.01960 0.89231 D146 -0.36274 -0.00016 -0.00066 0.01424 0.01360 -0.34915 D147 2.95823 -0.00051 -0.00048 -0.01553 -0.01584 2.94239 D148 -2.68605 -0.00073 -0.00024 -0.01138 -0.01125 -2.69730 D149 0.06723 -0.00090 -0.00036 -0.00845 -0.00862 0.05861 D150 0.27066 -0.00039 -0.00043 0.01941 0.01918 0.28984 D151 3.02395 -0.00056 -0.00054 0.02234 0.02180 3.04575 D152 0.51474 0.00028 -0.00057 0.04189 0.04132 0.55606 D153 -1.56856 0.00048 -0.00050 0.04103 0.04048 -1.52807 D154 2.64341 0.00002 -0.00062 0.04492 0.04420 2.68761 D155 -2.29415 0.00020 -0.00043 0.03539 0.03518 -2.25896 D156 1.90575 0.00040 -0.00037 0.03453 0.03435 1.94009 D157 -0.16547 -0.00005 -0.00049 0.03842 0.03807 -0.12741 D158 0.05992 0.00037 0.00045 -0.03168 -0.03115 0.02877 D159 2.20114 0.00004 0.00043 -0.03393 -0.03352 2.16761 D160 -2.00587 0.00013 0.00033 -0.02480 -0.02444 -2.03031 D161 2.13503 0.00018 0.00037 -0.02696 -0.02654 2.10848 D162 -2.00694 -0.00015 0.00035 -0.02922 -0.02892 -2.03586 D163 0.06924 -0.00006 0.00025 -0.02008 -0.01983 0.04940 D164 -2.06473 -0.00010 0.00035 -0.03111 -0.03067 -2.09540 D165 0.07649 -0.00043 0.00033 -0.03336 -0.03304 0.04345 D166 2.15266 -0.00034 0.00023 -0.02423 -0.02395 2.12871 D167 0.85819 0.00040 -0.00043 0.05691 0.05642 0.91460 D168 -1.25912 0.00062 -0.00045 0.06104 0.06070 -1.19842 D169 2.95503 0.00028 -0.00039 0.05189 0.05155 3.00658 D170 -0.90248 0.00030 -0.00001 0.01090 0.01119 -0.89128 D171 -2.97422 0.00076 -0.00015 0.02900 0.02896 -2.94526 D172 1.19843 0.00013 -0.00002 0.01185 0.01188 1.21030 D173 1.21104 -0.00018 -0.00004 0.00748 0.00757 1.21860 D174 -0.86071 0.00028 -0.00018 0.02559 0.02533 -0.83538 D175 -2.97125 -0.00035 -0.00006 0.00844 0.00825 -2.96299 D176 -2.95328 0.00050 -0.00017 0.02728 0.02737 -2.92591 D177 1.25816 0.00095 -0.00031 0.04538 0.04513 1.30329 D178 -0.85238 0.00032 -0.00019 0.02823 0.02805 -0.82432 D179 0.49617 0.00056 0.00038 -0.05834 -0.05837 0.43780 D180 2.60984 -0.00028 0.00044 -0.07015 -0.06985 2.53999 D181 -1.60551 0.00005 0.00034 -0.05988 -0.05964 -1.66515 Item Value Threshold Converged? Maximum Force 0.004112 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.514753 0.001800 NO RMS Displacement 0.089388 0.001200 NO Predicted change in Energy=-2.718053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.136001 1.855140 -1.539082 2 6 0 2.636113 1.704750 0.308411 3 6 0 3.692129 0.545033 0.496336 4 6 0 0.084541 0.748804 1.871715 5 6 0 3.877156 0.113865 -2.083773 6 6 0 4.976672 -1.438756 -0.511289 7 6 0 3.755916 -0.501224 -0.682412 8 6 0 1.259348 1.497604 -0.374840 9 6 0 -0.065071 1.161067 0.383344 10 6 0 -1.055426 -0.173107 2.368294 11 6 0 -2.384418 0.148500 1.683070 12 6 0 -2.325834 -0.096808 0.146972 13 6 0 -0.852031 0.061893 -0.430543 14 6 0 -0.081072 -1.310362 -0.537197 15 6 0 1.318176 -1.132972 -1.046858 16 6 0 2.441747 -1.195009 -0.321930 17 6 0 2.536974 -1.529250 1.158223 18 6 0 3.412758 -0.365178 1.725553 19 1 0 -0.939188 0.442777 -1.448858 20 6 0 -0.783312 2.547767 0.321604 21 16 0 -3.020640 -1.805283 -0.224137 22 6 0 -4.767337 -1.267050 -0.201962 23 6 0 -4.859175 -0.081332 -1.155742 24 16 0 -3.539632 1.110844 -0.685398 25 1 0 3.098592 2.477079 -0.309888 26 1 0 2.463342 2.138137 1.299694 27 1 0 4.656649 1.053385 0.603079 28 1 0 1.034115 0.255765 2.041651 29 1 0 0.105546 1.662241 2.476487 30 1 0 3.867281 -0.674416 -2.844543 31 1 0 4.841058 0.629225 -2.163974 32 1 0 3.092672 0.830832 -2.310189 33 1 0 4.983792 -2.177379 -1.319196 34 1 0 4.989424 -1.983173 0.433495 35 1 0 5.903274 -0.859067 -0.577771 36 1 0 -1.171085 -0.069477 3.451824 37 1 0 -0.808225 -1.225359 2.190770 38 1 0 -2.639443 1.192539 1.874826 39 1 0 -3.204567 -0.443985 2.097117 40 1 0 -0.647569 -1.927082 -1.237483 41 1 0 -0.082027 -1.837940 0.418273 42 1 0 1.389189 -0.793539 -2.074983 43 1 0 3.015822 -2.502893 1.312523 44 1 0 1.559577 -1.599886 1.633259 45 1 0 2.929395 0.175761 2.543517 46 1 0 4.356106 -0.745999 2.121403 47 1 0 -0.129787 3.319755 0.742121 48 1 0 -1.700386 2.561329 0.907518 49 1 0 -1.006494 2.817929 -0.709606 50 1 0 -5.078681 -0.988079 0.809220 51 1 0 -5.369122 -2.115133 -0.542235 52 1 0 -5.817739 0.438011 -1.066049 53 1 0 -4.722299 -0.410848 -2.188645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4954381 0.1465222 0.1412801 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2523.3005314674 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2523.2195288433 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.39D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999495 -0.031745 0.000118 -0.001097 Ang= -3.64 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 25895532. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2166 537. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1313 24. Error on total polarization charges = 0.01155 SCF Done: E(RB3LYP) = -1651.87250847 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003598102 0.002876812 0.000087253 2 6 -0.000348904 0.002099025 0.004493244 3 6 0.001030491 -0.001817727 0.000318850 4 6 0.000930134 -0.001506300 0.000190357 5 6 -0.002519516 -0.000217365 0.000352755 6 6 0.000252285 -0.000045463 -0.000703970 7 6 0.000005576 -0.002218008 -0.000191851 8 6 -0.002194989 0.001524502 0.000459361 9 6 0.000230163 0.000835082 0.000282821 10 6 -0.000068163 -0.000481627 -0.000659377 11 6 0.001468210 0.000655677 0.000413354 12 6 0.000865041 0.002094093 0.002000356 13 6 -0.003266315 -0.003845261 -0.000677452 14 6 -0.002056147 -0.002753337 -0.000481438 15 6 0.000815603 -0.000864962 -0.000943110 16 6 -0.001245234 0.002996760 0.001559986 17 6 -0.000427488 -0.002209922 -0.001417616 18 6 0.002272848 -0.000958988 0.000047512 19 1 0.001050153 -0.000467488 0.000230783 20 6 0.000403266 0.001238390 0.001889014 21 16 -0.000834631 0.002618348 -0.001918174 22 6 0.002021042 0.000948098 -0.000485275 23 6 -0.001406781 0.000276095 0.000725710 24 16 0.002037892 0.002142629 -0.001297843 25 1 -0.000009676 0.000580401 -0.000436046 26 1 -0.000604003 -0.000427054 -0.000562440 27 1 -0.000616362 0.000532481 -0.000170128 28 1 -0.000521869 0.000512777 0.000079407 29 1 -0.000767155 0.000046636 0.000618504 30 1 0.000166075 -0.001147779 -0.000022072 31 1 0.000290261 -0.000601848 -0.000227436 32 1 0.000092120 -0.002497822 -0.000343429 33 1 -0.000183545 0.000207393 0.000123414 34 1 0.000212324 0.000659213 0.000027117 35 1 -0.000189454 0.000518631 0.000055609 36 1 -0.000232585 0.000365688 -0.000446083 37 1 -0.000692415 -0.000009877 -0.000313816 38 1 -0.000913985 -0.000512068 0.000311361 39 1 -0.001836968 0.000775075 -0.000513415 40 1 0.001223712 -0.000185065 0.001742156 41 1 0.000771082 -0.000883819 -0.000666264 42 1 0.001034669 -0.000291903 -0.001508819 43 1 0.000649840 0.000385490 -0.000807653 44 1 -0.001087714 0.000131084 0.000215646 45 1 0.000566440 -0.000057755 0.000052041 46 1 -0.000846481 0.000441622 0.000076998 47 1 -0.000030442 0.000383005 -0.000064492 48 1 0.000288450 -0.000816563 -0.000440826 49 1 0.000815307 -0.000934729 -0.000329255 50 1 0.000120444 0.000437984 0.000449400 51 1 -0.000122351 -0.000217336 -0.000340563 52 1 -0.000160384 -0.000044436 -0.000131919 53 1 -0.000027971 -0.000268487 -0.000702250 ------------------------------------------------------------------- Cartesian Forces: Max 0.004493244 RMS 0.001190669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007480577 RMS 0.001190144 Search for a local minimum. Step number 5 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 4.45D-05 DEPred=-2.72D-03 R=-1.64D-02 Trust test=-1.64D-02 RLast= 5.73D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50878. Iteration 1 RMS(Cart)= 0.04521189 RMS(Int)= 0.00061060 Iteration 2 RMS(Cart)= 0.00103093 RMS(Int)= 0.00007324 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00007324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31328 0.00269 -0.00032 0.00000 -0.00032 2.31296 R2 2.98519 -0.00578 -0.01036 0.00000 -0.01030 2.97489 R3 2.93073 -0.00278 -0.00606 0.00000 -0.00595 2.92478 R4 2.06376 0.00045 0.00285 0.00000 0.00285 2.06661 R5 2.07036 0.00081 -0.00065 0.00000 -0.00065 2.06971 R6 2.98084 -0.00292 -0.01167 0.00000 -0.01170 2.96914 R7 2.93821 -0.00151 -0.00080 0.00000 -0.00080 2.93741 R8 2.07019 0.00057 0.00111 0.00000 0.00111 2.07131 R9 2.93218 0.00059 -0.00293 0.00000 -0.00289 2.92928 R10 2.92513 -0.00131 -0.00418 0.00000 -0.00422 2.92091 R11 2.04724 0.00058 0.00507 0.00000 0.00507 2.05232 R12 2.07057 0.00000 0.00060 0.00000 0.00060 2.07117 R13 2.90111 -0.00125 -0.00363 0.00000 -0.00363 2.89748 R14 2.07031 -0.00014 0.00051 0.00000 0.00051 2.07082 R15 2.07107 -0.00022 -0.00052 0.00000 -0.00052 2.07055 R16 2.05339 0.00242 0.00250 0.00000 0.00250 2.05590 R17 2.92663 0.00111 0.00137 0.00000 0.00137 2.92800 R18 2.06865 -0.00003 -0.00067 0.00000 -0.00067 2.06798 R19 2.06073 -0.00003 0.00203 0.00000 0.00203 2.06276 R20 2.06927 0.00027 0.00087 0.00000 0.00087 2.07014 R21 2.88969 -0.00230 -0.00190 0.00000 -0.00188 2.88781 R22 2.95317 0.00010 -0.00779 0.00000 -0.00777 2.94539 R23 2.98188 -0.00289 -0.00559 0.00000 -0.00544 2.97644 R24 2.95343 -0.00066 -0.00110 0.00000 -0.00110 2.95233 R25 2.89022 -0.00064 0.00052 0.00000 0.00046 2.89068 R26 2.06850 0.00018 0.00028 0.00000 0.00028 2.06878 R27 2.06997 -0.00042 0.00184 0.00000 0.00184 2.07181 R28 2.94167 0.00193 -0.00114 0.00000 -0.00118 2.94049 R29 2.06303 0.00026 0.00255 0.00000 0.00255 2.06557 R30 2.06588 -0.00021 -0.00023 0.00000 -0.00023 2.06565 R31 3.00627 -0.00748 -0.01261 0.00000 -0.01257 2.99370 R32 3.55518 -0.00227 -0.00011 0.00000 -0.00006 3.55512 R33 3.59772 -0.00105 -0.00779 0.00000 -0.00771 3.59000 R34 2.98124 -0.00466 -0.01308 0.00000 -0.01311 2.96813 R35 2.06113 0.00096 0.00054 0.00000 0.00054 2.06167 R36 2.83403 -0.00064 0.00199 0.00000 0.00195 2.83599 R37 2.06289 0.00204 0.00269 0.00000 0.00269 2.06558 R38 2.06254 -0.00115 0.00105 0.00000 0.00105 2.06359 R39 2.52954 0.00039 0.00006 0.00000 -0.00005 2.52948 R40 2.05042 0.00156 0.00158 0.00000 0.00158 2.05200 R41 2.87315 -0.00014 -0.00208 0.00000 -0.00210 2.87105 R42 2.95422 -0.00058 -0.00162 0.00000 -0.00169 2.95253 R43 2.07103 -0.00033 0.00052 0.00000 0.00052 2.07155 R44 2.05794 0.00044 0.00056 0.00000 0.00056 2.05850 R45 2.06605 -0.00042 -0.00018 0.00000 -0.00018 2.06587 R46 2.06286 0.00071 0.00212 0.00000 0.00212 2.06498 R47 2.07000 0.00019 0.00033 0.00000 0.00033 2.07033 R48 2.05668 0.00035 0.00214 0.00000 0.00214 2.05883 R49 2.05815 0.00111 0.00227 0.00000 0.00227 2.06042 R50 3.45419 -0.00064 -0.00428 0.00000 -0.00432 3.44987 R51 2.88086 -0.00040 -0.00123 0.00000 -0.00131 2.87955 R52 2.06772 -0.00029 0.00076 0.00000 0.00076 2.06847 R53 2.06765 -0.00029 0.00001 0.00000 0.00001 2.06766 R54 3.47612 -0.00053 -0.00975 0.00000 -0.00978 3.46634 R55 2.06716 0.00008 0.00102 0.00000 0.00102 2.06818 R56 2.06509 -0.00020 0.00068 0.00000 0.00068 2.06577 A1 2.15053 -0.00069 -0.00912 0.00000 -0.00861 2.14192 A2 1.87910 -0.00161 0.00184 0.00000 0.00173 1.88083 A3 1.86313 0.00176 0.00712 0.00000 0.00694 1.87007 A4 1.79360 0.00030 0.00174 0.00000 0.00154 1.79514 A5 1.88752 0.00034 0.00772 0.00000 0.00758 1.89510 A6 1.87474 -0.00020 -0.01100 0.00000 -0.01095 1.86379 A7 2.00984 -0.00330 -0.00383 0.00000 -0.00378 2.00606 A8 1.98636 0.00276 -0.00682 0.00000 -0.00673 1.97963 A9 1.83329 -0.00064 0.00853 0.00000 0.00847 1.84176 A10 1.78212 0.00037 0.00035 0.00000 0.00036 1.78248 A11 1.92303 0.00128 0.00496 0.00000 0.00498 1.92801 A12 1.93137 -0.00038 -0.00360 0.00000 -0.00364 1.92773 A13 1.97682 -0.00016 0.00140 0.00000 0.00154 1.97835 A14 1.93467 0.00040 0.00387 0.00000 0.00380 1.93847 A15 1.88577 0.00054 0.00580 0.00000 0.00580 1.89157 A16 1.90090 -0.00061 -0.00341 0.00000 -0.00342 1.89748 A17 1.91087 0.00001 -0.00020 0.00000 -0.00025 1.91063 A18 1.85045 -0.00017 -0.00815 0.00000 -0.00812 1.84232 A19 1.92291 0.00051 0.00462 0.00000 0.00462 1.92753 A20 1.90145 0.00108 0.00092 0.00000 0.00093 1.90238 A21 1.97964 -0.00129 -0.00169 0.00000 -0.00169 1.97795 A22 1.87073 0.00000 0.00356 0.00000 0.00357 1.87430 A23 1.90028 -0.00026 -0.00590 0.00000 -0.00590 1.89438 A24 1.88540 0.00002 -0.00134 0.00000 -0.00134 1.88407 A25 1.90926 0.00014 -0.00210 0.00000 -0.00210 1.90717 A26 1.99015 0.00080 0.00004 0.00000 0.00004 1.99019 A27 1.91753 0.00043 0.00674 0.00000 0.00675 1.92428 A28 1.87810 -0.00052 -0.00255 0.00000 -0.00254 1.87555 A29 1.88272 -0.00026 0.00101 0.00000 0.00101 1.88373 A30 1.88283 -0.00066 -0.00331 0.00000 -0.00330 1.87953 A31 2.00377 -0.00145 -0.00762 0.00000 -0.00766 1.99611 A32 1.92926 -0.00075 -0.00045 0.00000 -0.00043 1.92883 A33 1.66094 0.00140 0.00600 0.00000 0.00603 1.66697 A34 1.85579 0.00244 0.00599 0.00000 0.00600 1.86179 A35 2.05425 -0.00140 -0.00513 0.00000 -0.00510 2.04915 A36 1.95705 -0.00059 0.00068 0.00000 0.00063 1.95768 A37 2.05945 -0.00226 0.00651 0.00000 0.00643 2.06589 A38 2.02520 0.00291 0.00228 0.00000 0.00225 2.02745 A39 2.17411 -0.00060 -0.00944 0.00000 -0.00935 2.16476 A40 2.02737 -0.00091 -0.00794 0.00000 -0.00799 2.01938 A41 1.93667 0.00071 0.00852 0.00000 0.00863 1.94530 A42 1.89436 0.00071 0.00571 0.00000 0.00572 1.90008 A43 1.89910 0.00042 0.00811 0.00000 0.00815 1.90725 A44 1.75101 0.00060 0.00490 0.00000 0.00486 1.75587 A45 1.94818 -0.00168 -0.02142 0.00000 -0.02156 1.92662 A46 1.95085 0.00005 0.00185 0.00000 0.00182 1.95267 A47 1.91664 0.00011 -0.00350 0.00000 -0.00349 1.91315 A48 1.93258 -0.00056 -0.00043 0.00000 -0.00041 1.93217 A49 1.90897 0.00038 0.00032 0.00000 0.00030 1.90928 A50 1.90232 0.00012 0.00282 0.00000 0.00285 1.90518 A51 1.84961 -0.00010 -0.00121 0.00000 -0.00121 1.84841 A52 1.95656 -0.00063 0.00128 0.00000 0.00135 1.95791 A53 1.90222 0.00024 -0.00050 0.00000 -0.00049 1.90173 A54 1.94792 -0.00120 -0.00948 0.00000 -0.00949 1.93843 A55 1.91009 -0.00019 0.00852 0.00000 0.00852 1.91861 A56 1.89290 0.00224 0.00686 0.00000 0.00684 1.89974 A57 1.85097 -0.00044 -0.00701 0.00000 -0.00695 1.84402 A58 1.95775 0.00106 0.00203 0.00000 0.00221 1.95997 A59 1.90060 0.00176 -0.00044 0.00000 -0.00048 1.90013 A60 1.88334 0.00026 0.00111 0.00000 0.00106 1.88440 A61 1.94027 -0.00293 -0.00412 0.00000 -0.00427 1.93600 A62 1.94835 -0.00167 -0.01098 0.00000 -0.01110 1.93725 A63 1.82797 0.00170 0.01330 0.00000 0.01350 1.84147 A64 1.92227 0.00147 0.01179 0.00000 0.01181 1.93408 A65 1.97911 0.00154 0.00800 0.00000 0.00818 1.98729 A66 1.85267 -0.00044 -0.00721 0.00000 -0.00730 1.84537 A67 1.97197 -0.00279 -0.00741 0.00000 -0.00746 1.96452 A68 1.87521 0.00068 -0.00516 0.00000 -0.00515 1.87006 A69 1.85426 -0.00044 -0.00168 0.00000 -0.00168 1.85258 A70 1.95632 -0.00338 -0.00196 0.00000 -0.00178 1.95454 A71 1.85582 0.00057 0.00134 0.00000 0.00128 1.85710 A72 1.93997 0.00124 -0.00007 0.00000 -0.00012 1.93985 A73 1.91028 0.00087 0.00057 0.00000 0.00049 1.91077 A74 1.93424 0.00138 0.00350 0.00000 0.00347 1.93770 A75 1.86298 -0.00057 -0.00355 0.00000 -0.00352 1.85946 A76 2.20635 0.00006 -0.00214 0.00000 -0.00221 2.20414 A77 2.00433 0.00007 -0.00020 0.00000 -0.00011 2.00423 A78 2.06318 -0.00010 0.00026 0.00000 0.00035 2.06352 A79 2.18056 -0.00164 -0.00690 0.00000 -0.00680 2.17375 A80 1.84981 -0.00015 0.00378 0.00000 0.00386 1.85368 A81 2.20184 0.00169 0.00256 0.00000 0.00238 2.20423 A82 1.79742 -0.00017 0.00111 0.00000 0.00117 1.79859 A83 1.93878 -0.00003 -0.00260 0.00000 -0.00261 1.93617 A84 1.96352 0.00046 0.00051 0.00000 0.00048 1.96400 A85 1.94514 -0.00052 0.00017 0.00000 0.00013 1.94527 A86 1.97446 0.00002 -0.00202 0.00000 -0.00202 1.97244 A87 1.84742 0.00021 0.00262 0.00000 0.00263 1.85005 A88 1.82313 0.00014 -0.00015 0.00000 -0.00008 1.82305 A89 1.96197 0.00023 0.00112 0.00000 0.00110 1.96306 A90 1.91308 -0.00021 0.00179 0.00000 0.00177 1.91484 A91 1.97387 -0.00030 -0.00011 0.00000 -0.00011 1.97376 A92 1.93473 0.00019 0.00279 0.00000 0.00275 1.93748 A93 1.85810 -0.00004 -0.00508 0.00000 -0.00507 1.85303 A94 1.91343 -0.00071 0.00185 0.00000 0.00186 1.91528 A95 1.95738 0.00112 0.00159 0.00000 0.00159 1.95897 A96 1.93015 0.00056 0.00365 0.00000 0.00366 1.93380 A97 1.86217 -0.00009 0.00110 0.00000 0.00110 1.86327 A98 1.88696 0.00000 -0.00329 0.00000 -0.00329 1.88367 A99 1.91130 -0.00094 -0.00523 0.00000 -0.00523 1.90607 A100 1.65401 -0.00108 0.00128 0.00000 0.00175 1.65576 A101 1.85355 0.00045 0.00761 0.00000 0.00774 1.86129 A102 1.93713 -0.00064 -0.00183 0.00000 -0.00185 1.93528 A103 1.86875 0.00022 0.00454 0.00000 0.00447 1.87322 A104 1.94200 0.00024 -0.00125 0.00000 -0.00127 1.94072 A105 1.95536 -0.00013 -0.00338 0.00000 -0.00338 1.95198 A106 1.90553 -0.00014 -0.00527 0.00000 -0.00524 1.90029 A107 1.87643 0.00068 0.00054 0.00000 0.00063 1.87705 A108 1.95062 0.00046 0.00167 0.00000 0.00162 1.95224 A109 1.92760 -0.00014 -0.00069 0.00000 -0.00067 1.92693 A110 1.87542 -0.00023 0.00634 0.00000 0.00630 1.88172 A111 1.92544 -0.00068 -0.00023 0.00000 -0.00023 1.92521 A112 1.90754 -0.00010 -0.00733 0.00000 -0.00733 1.90021 A113 1.72949 -0.00135 -0.00449 0.00000 -0.00401 1.72548 D1 0.62352 -0.00112 -0.04100 0.00000 -0.04107 0.58245 D2 -1.42585 -0.00125 -0.03363 0.00000 -0.03372 -1.45958 D3 2.74216 -0.00195 -0.03093 0.00000 -0.03102 2.71115 D4 -1.45446 0.00046 -0.03852 0.00000 -0.03856 -1.49302 D5 2.77936 0.00032 -0.03115 0.00000 -0.03122 2.74814 D6 0.66419 -0.00037 -0.02845 0.00000 -0.02851 0.63567 D7 2.82023 0.00060 -0.03019 0.00000 -0.03017 2.79007 D8 0.77086 0.00046 -0.02283 0.00000 -0.02282 0.74804 D9 -1.34431 -0.00023 -0.02013 0.00000 -0.02012 -1.36443 D10 -1.75839 0.00323 0.05292 0.00000 0.05289 -1.70550 D11 1.62879 0.00256 0.05562 0.00000 0.05568 1.68447 D12 0.35955 0.00083 0.05098 0.00000 0.05094 0.41049 D13 -2.53646 0.00017 0.05368 0.00000 0.05373 -2.48272 D14 2.33881 0.00088 0.04241 0.00000 0.04230 2.38111 D15 -0.55720 0.00021 0.04512 0.00000 0.04509 -0.51211 D16 0.87242 -0.00411 0.00108 0.00000 0.00101 0.87343 D17 2.97136 -0.00250 0.00321 0.00000 0.00314 2.97450 D18 -1.28789 -0.00272 0.00662 0.00000 0.00650 -1.28139 D19 3.03387 -0.00230 -0.00927 0.00000 -0.00924 3.02463 D20 -1.15038 -0.00069 -0.00713 0.00000 -0.00711 -1.15749 D21 0.87356 -0.00091 -0.00372 0.00000 -0.00375 0.86981 D22 -1.19681 -0.00200 -0.01106 0.00000 -0.01107 -1.20788 D23 0.90213 -0.00038 -0.00892 0.00000 -0.00894 0.89319 D24 2.92607 -0.00060 -0.00552 0.00000 -0.00558 2.92049 D25 1.60263 -0.00117 -0.01596 0.00000 -0.01589 1.58674 D26 -0.54397 -0.00102 -0.01637 0.00000 -0.01633 -0.56031 D27 -2.60672 -0.00097 -0.01190 0.00000 -0.01185 -2.61856 D28 -0.57450 0.00107 -0.00773 0.00000 -0.00771 -0.58221 D29 -2.72110 0.00122 -0.00814 0.00000 -0.00816 -2.72926 D30 1.49934 0.00127 -0.00367 0.00000 -0.00367 1.49567 D31 -2.62102 -0.00043 -0.01207 0.00000 -0.01206 -2.63309 D32 1.51556 -0.00029 -0.01248 0.00000 -0.01250 1.50305 D33 -0.54719 -0.00023 -0.00800 0.00000 -0.00802 -0.55520 D34 -2.66820 0.00088 0.00239 0.00000 0.00230 -2.66590 D35 -0.48739 0.00133 0.01449 0.00000 0.01453 -0.47286 D36 1.65942 0.00017 -0.00299 0.00000 -0.00304 1.65638 D37 -0.52547 0.00026 0.00189 0.00000 0.00183 -0.52364 D38 1.65535 0.00071 0.01399 0.00000 0.01405 1.66940 D39 -2.48103 -0.00045 -0.00350 0.00000 -0.00352 -2.48454 D40 1.49506 0.00059 -0.00241 0.00000 -0.00249 1.49258 D41 -2.60731 0.00104 0.00969 0.00000 0.00974 -2.59757 D42 -0.46050 -0.00012 -0.00780 0.00000 -0.00783 -0.46833 D43 -0.57506 0.00019 0.00077 0.00000 0.00072 -0.57434 D44 -2.69703 -0.00041 0.00155 0.00000 0.00153 -2.69550 D45 1.54955 -0.00002 0.00537 0.00000 0.00535 1.55490 D46 -2.73639 0.00024 -0.00266 0.00000 -0.00272 -2.73911 D47 1.42483 -0.00035 -0.00188 0.00000 -0.00190 1.42292 D48 -0.61178 0.00003 0.00194 0.00000 0.00192 -0.60986 D49 1.53070 0.00078 0.00900 0.00000 0.00898 1.53968 D50 -0.59127 0.00018 0.00978 0.00000 0.00979 -0.58148 D51 -2.62788 0.00057 0.01361 0.00000 0.01361 -2.61426 D52 -3.09477 0.00068 -0.01284 0.00000 -0.01283 -3.10760 D53 1.04936 0.00077 -0.01172 0.00000 -0.01174 1.03762 D54 -1.16141 0.00050 -0.01396 0.00000 -0.01396 -1.17537 D55 1.14085 -0.00025 -0.02042 0.00000 -0.02041 1.12044 D56 -0.99821 -0.00017 -0.01931 0.00000 -0.01932 -1.01753 D57 3.07421 -0.00044 -0.02155 0.00000 -0.02154 3.05267 D58 -0.95964 -0.00019 -0.01828 0.00000 -0.01826 -0.97791 D59 -3.09870 -0.00010 -0.01716 0.00000 -0.01718 -3.11587 D60 0.97372 -0.00038 -0.01940 0.00000 -0.01940 0.95432 D61 3.10848 0.00052 -0.00322 0.00000 -0.00321 3.10527 D62 -0.98929 -0.00012 -0.00895 0.00000 -0.00896 -0.99825 D63 1.27866 -0.00046 -0.01046 0.00000 -0.01047 1.26820 D64 1.00479 0.00055 0.00153 0.00000 0.00154 1.00633 D65 -3.09298 -0.00008 -0.00420 0.00000 -0.00421 -3.09720 D66 -0.82503 -0.00043 -0.00572 0.00000 -0.00572 -0.83075 D67 -1.11107 0.00054 0.00077 0.00000 0.00078 -1.11029 D68 1.07434 -0.00009 -0.00496 0.00000 -0.00497 1.06937 D69 -2.94089 -0.00044 -0.00647 0.00000 -0.00647 -2.94736 D70 1.93191 0.00117 0.01318 0.00000 0.01314 1.94505 D71 -0.88822 0.00109 0.01401 0.00000 0.01399 -0.87423 D72 -0.18957 0.00259 0.02056 0.00000 0.02053 -0.16904 D73 -3.00969 0.00251 0.02139 0.00000 0.02137 -2.98832 D74 -2.35030 0.00085 0.01584 0.00000 0.01580 -2.33450 D75 1.11276 0.00078 0.01667 0.00000 0.01665 1.12941 D76 -3.11057 -0.00035 0.01332 0.00000 0.01331 -3.09726 D77 0.97275 -0.00096 0.00101 0.00000 0.00084 0.97359 D78 -1.07351 0.00048 0.01967 0.00000 0.01965 -1.05385 D79 -0.21022 -0.00034 0.01127 0.00000 0.01116 -0.19906 D80 -2.41009 -0.00095 -0.00104 0.00000 -0.00131 -2.41140 D81 1.82684 0.00049 0.01762 0.00000 0.01750 1.84434 D82 1.08601 -0.00136 -0.02583 0.00000 -0.02582 1.06019 D83 -1.14315 -0.00004 -0.03242 0.00000 -0.03231 -1.17546 D84 3.11080 -0.00006 -0.03008 0.00000 -0.03004 3.08076 D85 -2.94577 -0.00170 -0.02335 0.00000 -0.02341 -2.96918 D86 1.10825 -0.00038 -0.02994 0.00000 -0.02990 1.07835 D87 -0.92098 -0.00040 -0.02760 0.00000 -0.02764 -0.94861 D88 -1.02943 -0.00160 -0.02415 0.00000 -0.02421 -1.05364 D89 3.02458 -0.00028 -0.03075 0.00000 -0.03070 2.99389 D90 0.99536 -0.00030 -0.02841 0.00000 -0.02843 0.96693 D91 1.17373 -0.00014 0.02030 0.00000 0.02024 1.19397 D92 -0.89146 -0.00026 0.01670 0.00000 0.01664 -0.87482 D93 -3.03043 -0.00024 0.01968 0.00000 0.01962 -3.01081 D94 -0.96010 0.00029 0.02434 0.00000 0.02439 -0.93572 D95 -3.02529 0.00016 0.02074 0.00000 0.02079 -3.00451 D96 1.11892 0.00019 0.02372 0.00000 0.02376 1.14268 D97 -2.96960 0.00014 0.02090 0.00000 0.02093 -2.94868 D98 1.24839 0.00002 0.01730 0.00000 0.01733 1.26572 D99 -0.89058 0.00004 0.02028 0.00000 0.02030 -0.87028 D100 1.10034 -0.00156 -0.00259 0.00000 -0.00257 1.09777 D101 -1.01689 -0.00108 -0.01387 0.00000 -0.01387 -1.03076 D102 -3.05539 0.00001 0.00035 0.00000 0.00038 -3.05501 D103 -3.05645 -0.00112 -0.00557 0.00000 -0.00558 -3.06203 D104 1.10950 -0.00064 -0.01685 0.00000 -0.01687 1.09263 D105 -0.92900 0.00045 -0.00264 0.00000 -0.00263 -0.93162 D106 -1.04160 -0.00097 -0.00527 0.00000 -0.00527 -1.04687 D107 3.12435 -0.00049 -0.01655 0.00000 -0.01657 3.10779 D108 1.08585 0.00061 -0.00233 0.00000 -0.00232 1.08354 D109 -0.47408 0.00020 -0.01159 0.00000 -0.01157 -0.48565 D110 1.68108 -0.00157 -0.01578 0.00000 -0.01585 1.66523 D111 -2.62727 0.00142 0.00016 0.00000 0.00026 -2.62702 D112 1.63862 -0.00004 -0.00541 0.00000 -0.00539 1.63322 D113 -2.48941 -0.00181 -0.00960 0.00000 -0.00968 -2.49909 D114 -0.51458 0.00119 0.00634 0.00000 0.00643 -0.50815 D115 -2.63268 0.00056 -0.00527 0.00000 -0.00527 -2.63795 D116 -0.47752 -0.00121 -0.00946 0.00000 -0.00955 -0.48707 D117 1.49731 0.00179 0.00648 0.00000 0.00656 1.50387 D118 -0.57444 0.00076 0.02475 0.00000 0.02468 -0.54976 D119 1.65866 0.00182 0.03942 0.00000 0.03953 1.69820 D120 -2.58503 0.00013 0.03012 0.00000 0.03010 -2.55494 D121 -2.70719 -0.00014 0.02685 0.00000 0.02681 -2.68038 D122 -0.47409 0.00092 0.04153 0.00000 0.04167 -0.43242 D123 1.56540 -0.00077 0.03223 0.00000 0.03223 1.59764 D124 1.54179 0.00065 0.01980 0.00000 0.01969 1.56148 D125 -2.50829 0.00172 0.03447 0.00000 0.03454 -2.47375 D126 -0.46880 0.00003 0.02517 0.00000 0.02511 -0.44369 D127 1.44183 0.00100 0.05140 0.00000 0.05131 1.49314 D128 -2.67581 0.00159 0.05090 0.00000 0.05090 -2.62491 D129 -0.56911 -0.00095 0.04352 0.00000 0.04345 -0.52566 D130 -1.87212 -0.00144 -0.05127 0.00000 -0.05117 -1.92329 D131 2.25217 -0.00186 -0.04750 0.00000 -0.04748 2.20469 D132 0.15083 0.00152 -0.04463 0.00000 -0.04457 0.10626 D133 -0.91031 0.00023 0.01564 0.00000 0.01562 -0.89469 D134 -2.99709 0.00073 0.01521 0.00000 0.01523 -2.98187 D135 1.26503 0.00045 0.01871 0.00000 0.01875 1.28378 D136 -3.11338 -0.00072 -0.00115 0.00000 -0.00127 -3.11465 D137 1.08302 -0.00022 -0.00157 0.00000 -0.00166 1.08136 D138 -0.93804 -0.00051 0.00192 0.00000 0.00186 -0.93618 D139 1.11798 0.00026 0.01009 0.00000 0.01007 1.12805 D140 -0.96880 0.00076 0.00967 0.00000 0.00968 -0.95912 D141 -2.98986 0.00047 0.01316 0.00000 0.01320 -2.97666 D142 1.82937 0.00137 -0.00583 0.00000 -0.00578 1.82359 D143 -1.16228 0.00117 0.00915 0.00000 0.00916 -1.15312 D144 -2.39923 0.00056 -0.00500 0.00000 -0.00497 -2.40420 D145 0.89231 0.00036 0.00997 0.00000 0.00997 0.90228 D146 -0.34915 0.00122 -0.00692 0.00000 -0.00692 -0.35607 D147 2.94239 0.00102 0.00806 0.00000 0.00802 2.95041 D148 -2.69730 0.00035 0.00572 0.00000 0.00563 -2.69167 D149 0.05861 -0.00007 0.00439 0.00000 0.00434 0.06295 D150 0.28984 0.00057 -0.00976 0.00000 -0.00980 0.28004 D151 3.04575 0.00014 -0.01109 0.00000 -0.01109 3.03466 D152 0.55606 -0.00095 -0.02102 0.00000 -0.02102 0.53504 D153 -1.52807 -0.00022 -0.02060 0.00000 -0.02059 -1.54866 D154 2.68761 -0.00078 -0.02249 0.00000 -0.02247 2.66515 D155 -2.25896 -0.00022 -0.01790 0.00000 -0.01796 -2.27692 D156 1.94009 0.00050 -0.01747 0.00000 -0.01752 1.92257 D157 -0.12741 -0.00005 -0.01937 0.00000 -0.01940 -0.14681 D158 0.02877 -0.00023 0.01585 0.00000 0.01583 0.04460 D159 2.16761 -0.00003 0.01706 0.00000 0.01706 2.18468 D160 -2.03031 -0.00015 0.01243 0.00000 0.01243 -2.01788 D161 2.10848 -0.00061 0.01351 0.00000 0.01349 2.12198 D162 -2.03586 -0.00041 0.01471 0.00000 0.01473 -2.02113 D163 0.04940 -0.00054 0.01009 0.00000 0.01009 0.05949 D164 -2.09540 -0.00069 0.01560 0.00000 0.01558 -2.07982 D165 0.04345 -0.00050 0.01681 0.00000 0.01681 0.06026 D166 2.12871 -0.00062 0.01219 0.00000 0.01218 2.14089 D167 0.91460 -0.00039 -0.02870 0.00000 -0.02869 0.88591 D168 -1.19842 -0.00059 -0.03088 0.00000 -0.03091 -1.22933 D169 3.00658 -0.00019 -0.02623 0.00000 -0.02624 2.98033 D170 -0.89128 0.00066 -0.00569 0.00000 -0.00577 -0.89705 D171 -2.94526 0.00026 -0.01473 0.00000 -0.01476 -2.96002 D172 1.21030 0.00017 -0.00604 0.00000 -0.00605 1.20425 D173 1.21860 0.00029 -0.00385 0.00000 -0.00388 1.21472 D174 -0.83538 -0.00010 -0.01289 0.00000 -0.01287 -0.84825 D175 -2.96299 -0.00020 -0.00420 0.00000 -0.00417 -2.96716 D176 -2.92591 0.00020 -0.01392 0.00000 -0.01399 -2.93990 D177 1.30329 -0.00020 -0.02296 0.00000 -0.02298 1.28031 D178 -0.82432 -0.00029 -0.01427 0.00000 -0.01427 -0.83860 D179 0.43780 -0.00147 0.02970 0.00000 0.02980 0.46760 D180 2.53999 -0.00068 0.03554 0.00000 0.03558 2.57557 D181 -1.66515 -0.00132 0.03034 0.00000 0.03037 -1.63478 Item Value Threshold Converged? Maximum Force 0.007481 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.259374 0.001800 NO RMS Displacement 0.045350 0.001200 NO Predicted change in Energy=-9.701636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.170771 1.786316 -1.576704 2 6 0 2.637124 1.686722 0.303063 3 6 0 3.692368 0.532709 0.484601 4 6 0 0.080424 0.844834 1.861974 5 6 0 3.821800 0.088956 -2.083274 6 6 0 4.948400 -1.463270 -0.522417 7 6 0 3.728140 -0.521509 -0.679881 8 6 0 1.274377 1.471589 -0.398438 9 6 0 -0.058793 1.182518 0.355511 10 6 0 -1.062604 -0.046880 2.398129 11 6 0 -2.388691 0.240052 1.691665 12 6 0 -2.325002 -0.079930 0.170213 13 6 0 -0.859559 0.065458 -0.413759 14 6 0 -0.106520 -1.310149 -0.501133 15 6 0 1.292540 -1.152800 -1.020839 16 6 0 2.417281 -1.207417 -0.297184 17 6 0 2.517548 -1.515678 1.187127 18 6 0 3.422270 -0.361826 1.726792 19 1 0 -0.956216 0.424095 -1.439575 20 6 0 -0.775748 2.563100 0.211409 21 16 0 -2.992822 -1.815418 -0.115011 22 6 0 -4.739979 -1.295069 -0.212261 23 6 0 -4.799131 -0.150000 -1.215888 24 16 0 -3.532571 1.082363 -0.724156 25 1 0 3.101009 2.470895 -0.301792 26 1 0 2.455600 2.117073 1.293723 27 1 0 4.662542 1.034250 0.577485 28 1 0 1.028652 0.356481 2.066559 29 1 0 0.105970 1.784356 2.425801 30 1 0 3.807600 -0.698743 -2.844963 31 1 0 4.775757 0.619450 -2.178548 32 1 0 3.022662 0.794538 -2.300376 33 1 0 4.932994 -2.211059 -1.321247 34 1 0 4.976207 -1.999661 0.427861 35 1 0 5.880383 -0.894386 -0.610931 36 1 0 -1.181444 0.115442 3.474238 37 1 0 -0.814246 -1.108178 2.279976 38 1 0 -2.650455 1.290775 1.840757 39 1 0 -3.204461 -0.333536 2.139295 40 1 0 -0.682779 -1.934381 -1.188908 41 1 0 -0.110971 -1.823581 0.462629 42 1 0 1.361190 -0.821410 -2.052627 43 1 0 2.977354 -2.496844 1.353207 44 1 0 1.542903 -1.554888 1.672024 45 1 0 2.964031 0.193081 2.549715 46 1 0 4.367233 -0.752503 2.112143 47 1 0 -0.119174 3.360803 0.575909 48 1 0 -1.690936 2.615933 0.800148 49 1 0 -1.008666 2.771227 -0.833216 50 1 0 -5.108628 -0.980516 0.769207 51 1 0 -5.319570 -2.160468 -0.547442 52 1 0 -5.773042 0.349211 -1.207497 53 1 0 -4.598852 -0.517571 -2.225726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4928773 0.1476985 0.1425720 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2527.9360638614 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2527.8550327880 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.38D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.016506 0.000036 -0.000521 Ang= -1.89 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.015244 -0.000082 0.000575 Ang= 1.75 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= 26178348. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2949. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2928 2164. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2949. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 2243 638. Error on total polarization charges = 0.01155 SCF Done: E(RB3LYP) = -1651.87353810 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003572106 0.001623256 -0.000826428 2 6 0.000218493 0.001480432 0.000344271 3 6 -0.001462792 -0.000891869 0.000800298 4 6 -0.000329192 0.000481341 0.000614101 5 6 -0.000431862 -0.000562902 -0.000230063 6 6 -0.000026511 -0.000012923 0.000095202 7 6 0.000890727 -0.000069114 0.000080665 8 6 -0.002443710 -0.000297322 -0.000035566 9 6 -0.000210670 -0.001237465 0.000261483 10 6 -0.000010033 -0.000179333 -0.000094801 11 6 -0.000465277 0.000148909 0.000497595 12 6 -0.000678236 0.001177438 0.000612635 13 6 -0.000875655 -0.001580906 -0.000309073 14 6 -0.000766836 0.000278333 0.000786517 15 6 -0.000000861 -0.001532106 -0.000287534 16 6 -0.000431791 0.002320235 0.000972788 17 6 -0.000666633 -0.001531923 -0.001129793 18 6 0.001173706 -0.000570097 0.000130847 19 1 0.001092585 0.000193769 0.000397260 20 6 -0.000789849 0.000408190 -0.000018113 21 16 0.000230109 0.000381671 -0.001947047 22 6 0.000239794 -0.000907902 0.000308221 23 6 0.000346328 -0.000257724 0.001648490 24 16 0.001351958 0.001010769 -0.000866962 25 1 0.000360038 0.000602852 0.000525803 26 1 -0.000503841 -0.000515431 0.000012351 27 1 -0.000101616 0.000091844 -0.000054726 28 1 0.000305657 0.000048088 0.000238176 29 1 -0.000016435 -0.000526259 0.000307686 30 1 -0.000160431 -0.000403876 0.000071250 31 1 0.000438535 -0.000047643 -0.000094086 32 1 -0.000070573 -0.000443983 -0.000205002 33 1 0.000123831 0.000423912 0.000096320 34 1 0.000508140 0.000188045 -0.000182470 35 1 0.000043028 -0.000139832 -0.000073786 36 1 -0.000128694 0.000150968 -0.000095964 37 1 -0.000020795 -0.000224453 -0.000490747 38 1 0.000099526 0.000199168 0.000210265 39 1 -0.000657855 0.000212682 0.000095335 40 1 0.000526078 0.000415087 0.000666968 41 1 0.000222206 -0.000272387 -0.000962065 42 1 0.000418338 -0.000160266 -0.000501271 43 1 0.000341016 0.000239682 -0.000728257 44 1 -0.001031010 0.000003935 0.000255165 45 1 0.000550521 -0.000631080 0.000017112 46 1 -0.000231505 -0.000060393 0.000212816 47 1 -0.000366391 0.000091237 0.000067934 48 1 0.000299457 -0.000062515 -0.000270441 49 1 0.000255649 -0.000015834 -0.000070215 50 1 0.000168673 0.000411332 0.000068850 51 1 0.000036433 0.000275275 -0.000136582 52 1 -0.000825850 0.000297904 -0.000239503 53 1 -0.000108029 -0.000020817 -0.000545907 ------------------------------------------------------------------- Cartesian Forces: Max 0.003572106 RMS 0.000702166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003262429 RMS 0.000493953 Search for a local minimum. Step number 6 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00257 0.00280 0.00300 Eigenvalues --- 0.00365 0.00415 0.00455 0.00625 0.00806 Eigenvalues --- 0.01001 0.01143 0.01440 0.01590 0.01739 Eigenvalues --- 0.01891 0.02205 0.02571 0.02800 0.03304 Eigenvalues --- 0.03417 0.03679 0.03743 0.03968 0.04098 Eigenvalues --- 0.04157 0.04244 0.04299 0.04475 0.04559 Eigenvalues --- 0.04740 0.04834 0.04935 0.04985 0.05070 Eigenvalues --- 0.05149 0.05196 0.05264 0.05285 0.05405 Eigenvalues --- 0.05457 0.05587 0.05612 0.05639 0.05699 Eigenvalues --- 0.05846 0.05862 0.05899 0.06065 0.06394 Eigenvalues --- 0.06544 0.07034 0.07161 0.07454 0.07752 Eigenvalues --- 0.07902 0.08107 0.08268 0.08278 0.08419 Eigenvalues --- 0.08453 0.08873 0.09246 0.09576 0.09731 Eigenvalues --- 0.09978 0.10253 0.10753 0.10831 0.10853 Eigenvalues --- 0.10971 0.11224 0.11591 0.11922 0.12400 Eigenvalues --- 0.12679 0.13601 0.15286 0.15689 0.15866 Eigenvalues --- 0.15980 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16042 0.16715 0.17794 Eigenvalues --- 0.18340 0.19386 0.20173 0.20571 0.20700 Eigenvalues --- 0.21284 0.21375 0.21769 0.23590 0.23870 Eigenvalues --- 0.24185 0.24609 0.25109 0.25296 0.25526 Eigenvalues --- 0.26153 0.26406 0.26441 0.27015 0.27254 Eigenvalues --- 0.27469 0.27636 0.27977 0.28473 0.28856 Eigenvalues --- 0.29133 0.29910 0.30177 0.30193 0.31095 Eigenvalues --- 0.32139 0.33511 0.33560 0.33817 0.33855 Eigenvalues --- 0.33870 0.33879 0.33968 0.34023 0.34032 Eigenvalues --- 0.34037 0.34055 0.34062 0.34070 0.34082 Eigenvalues --- 0.34132 0.34150 0.34167 0.34183 0.34197 Eigenvalues --- 0.34262 0.34321 0.34366 0.34408 0.34437 Eigenvalues --- 0.34589 0.34825 0.34872 0.35036 0.36138 Eigenvalues --- 0.37878 0.54017 0.86067 RFO step: Lambda=-1.51957307D-03 EMin= 2.30028240D-03 Quartic linear search produced a step of -0.00229. Iteration 1 RMS(Cart)= 0.04196210 RMS(Int)= 0.00106794 Iteration 2 RMS(Cart)= 0.00158317 RMS(Int)= 0.00020096 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00020096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31296 0.00326 0.00000 0.00368 0.00367 2.31664 R2 2.97489 -0.00230 -0.00002 -0.00365 -0.00370 2.97119 R3 2.92478 -0.00083 -0.00001 0.00188 0.00193 2.92671 R4 2.06661 -0.00021 0.00001 -0.00221 -0.00220 2.06440 R5 2.06971 0.00060 0.00000 0.00202 0.00202 2.07173 R6 2.96914 0.00021 -0.00003 0.00844 0.00835 2.97749 R7 2.93741 -0.00112 0.00000 -0.00443 -0.00453 2.93288 R8 2.07131 0.00012 0.00000 -0.00031 -0.00031 2.07099 R9 2.92928 0.00040 -0.00001 0.00377 0.00375 2.93303 R10 2.92091 -0.00065 -0.00001 0.00072 0.00071 2.92162 R11 2.05232 0.00004 0.00001 -0.00255 -0.00254 2.04977 R12 2.07117 -0.00009 0.00000 -0.00059 -0.00059 2.07058 R13 2.89748 0.00018 -0.00001 0.00263 0.00262 2.90010 R14 2.07082 -0.00016 0.00000 -0.00074 -0.00074 2.07008 R15 2.07055 0.00005 0.00000 0.00043 0.00043 2.07098 R16 2.05590 0.00047 0.00001 -0.00015 -0.00015 2.05575 R17 2.92800 0.00039 0.00000 0.00056 0.00056 2.92857 R18 2.06798 0.00024 0.00000 0.00102 0.00102 2.06900 R19 2.06276 -0.00047 0.00000 -0.00243 -0.00243 2.06033 R20 2.07014 -0.00003 0.00000 -0.00057 -0.00057 2.06957 R21 2.88781 -0.00054 0.00000 0.00056 0.00069 2.88850 R22 2.94539 0.00123 -0.00002 0.01012 0.01007 2.95546 R23 2.97644 -0.00020 -0.00001 0.00522 0.00528 2.98172 R24 2.95233 -0.00011 0.00000 0.00021 0.00020 2.95253 R25 2.89068 -0.00059 0.00000 -0.00213 -0.00213 2.88855 R26 2.06878 0.00011 0.00000 0.00014 0.00014 2.06892 R27 2.07181 -0.00053 0.00000 -0.00249 -0.00248 2.06933 R28 2.94049 0.00101 0.00000 0.00318 0.00321 2.94370 R29 2.06557 -0.00030 0.00001 -0.00226 -0.00225 2.06332 R30 2.06565 0.00019 0.00000 0.00064 0.00064 2.06629 R31 2.99370 -0.00192 -0.00003 -0.00125 -0.00125 2.99245 R32 3.55512 -0.00133 0.00000 -0.00805 -0.00821 3.54691 R33 3.59000 -0.00006 -0.00002 0.00361 0.00338 3.59338 R34 2.96813 -0.00064 -0.00003 0.00632 0.00635 2.97448 R35 2.06167 0.00079 0.00000 0.00187 0.00187 2.06355 R36 2.83599 -0.00115 0.00000 -0.00574 -0.00571 2.83028 R37 2.06558 0.00066 0.00001 0.00031 0.00032 2.06589 R38 2.06359 -0.00074 0.00000 -0.00261 -0.00261 2.06097 R39 2.52948 0.00043 0.00000 0.00018 0.00012 2.52960 R40 2.05200 0.00059 0.00000 0.00070 0.00070 2.05270 R41 2.87105 0.00032 0.00000 0.00155 0.00159 2.87264 R42 2.95253 -0.00109 0.00000 -0.00620 -0.00633 2.94620 R43 2.07155 -0.00037 0.00000 -0.00131 -0.00131 2.07024 R44 2.05850 0.00054 0.00000 0.00127 0.00127 2.05977 R45 2.06587 -0.00010 0.00000 -0.00016 -0.00016 2.06570 R46 2.06498 0.00003 0.00000 -0.00112 -0.00112 2.06386 R47 2.07033 0.00012 0.00000 0.00014 0.00014 2.07047 R48 2.05883 -0.00019 0.00000 -0.00172 -0.00171 2.05711 R49 2.06042 0.00026 0.00001 -0.00058 -0.00058 2.05984 R50 3.44987 -0.00011 -0.00001 0.00152 0.00167 3.45153 R51 2.87955 -0.00041 0.00000 0.00079 0.00098 2.88053 R52 2.06847 -0.00032 0.00000 -0.00130 -0.00130 2.06718 R53 2.06766 -0.00017 0.00000 -0.00048 -0.00048 2.06718 R54 3.46634 0.00055 -0.00002 0.00948 0.00952 3.47587 R55 2.06818 -0.00023 0.00000 -0.00119 -0.00119 2.06699 R56 2.06577 -0.00019 0.00000 -0.00093 -0.00093 2.06484 A1 2.14192 -0.00009 -0.00002 -0.00381 -0.00401 2.13791 A2 1.88083 -0.00075 0.00000 -0.00759 -0.00748 1.87335 A3 1.87007 0.00054 0.00002 0.00388 0.00386 1.87393 A4 1.79514 0.00024 0.00000 0.00017 0.00004 1.79518 A5 1.89510 -0.00018 0.00002 -0.00240 -0.00218 1.89292 A6 1.86379 0.00026 -0.00002 0.01211 0.01208 1.87588 A7 2.00606 -0.00078 -0.00001 -0.01498 -0.01521 1.99085 A8 1.97963 0.00026 -0.00002 0.00228 0.00251 1.98214 A9 1.84176 -0.00027 0.00002 -0.00565 -0.00570 1.83606 A10 1.78248 0.00041 0.00000 0.01598 0.01587 1.79835 A11 1.92801 0.00026 0.00001 -0.00134 -0.00131 1.92670 A12 1.92773 0.00017 -0.00001 0.00449 0.00442 1.93215 A13 1.97835 0.00037 0.00000 0.00437 0.00434 1.98269 A14 1.93847 -0.00014 0.00001 -0.00553 -0.00550 1.93297 A15 1.89157 -0.00006 0.00001 -0.00288 -0.00286 1.88871 A16 1.89748 -0.00034 -0.00001 -0.00054 -0.00054 1.89694 A17 1.91063 -0.00014 0.00000 -0.00324 -0.00321 1.90741 A18 1.84232 0.00030 -0.00002 0.00809 0.00806 1.85038 A19 1.92753 -0.00019 0.00001 -0.00419 -0.00418 1.92334 A20 1.90238 0.00075 0.00000 0.00495 0.00495 1.90733 A21 1.97795 -0.00030 0.00000 -0.00163 -0.00163 1.97631 A22 1.87430 -0.00010 0.00001 -0.00111 -0.00110 1.87321 A23 1.89438 0.00004 -0.00001 0.00162 0.00160 1.89598 A24 1.88407 -0.00019 0.00000 0.00046 0.00045 1.88452 A25 1.90717 0.00049 0.00000 0.00421 0.00420 1.91137 A26 1.99019 0.00045 0.00000 0.00299 0.00298 1.99317 A27 1.92428 -0.00042 0.00001 -0.00688 -0.00686 1.91742 A28 1.87555 -0.00037 -0.00001 0.00052 0.00050 1.87605 A29 1.88373 -0.00014 0.00000 -0.00222 -0.00221 1.88152 A30 1.87953 -0.00004 -0.00001 0.00123 0.00122 1.88076 A31 1.99611 -0.00007 -0.00002 -0.00538 -0.00537 1.99074 A32 1.92883 0.00000 0.00000 0.00761 0.00772 1.93655 A33 1.66697 -0.00010 0.00001 -0.00011 -0.00041 1.66656 A34 1.86179 0.00029 0.00001 0.00028 0.00022 1.86202 A35 2.04915 -0.00018 -0.00001 -0.00973 -0.00964 2.03951 A36 1.95768 0.00002 0.00000 0.00839 0.00843 1.96611 A37 2.06589 -0.00157 0.00001 -0.00237 -0.00411 2.06177 A38 2.02745 0.00272 0.00001 0.01610 0.01450 2.04195 A39 2.16476 -0.00106 -0.00002 0.00715 0.00612 2.17088 A40 2.01938 -0.00017 -0.00002 -0.00256 -0.00258 2.01680 A41 1.94530 -0.00043 0.00002 -0.00809 -0.00803 1.93727 A42 1.90008 0.00006 0.00001 -0.00180 -0.00180 1.89828 A43 1.90725 0.00016 0.00002 -0.00227 -0.00243 1.90482 A44 1.75587 -0.00002 0.00001 -0.00265 -0.00260 1.75327 A45 1.92662 0.00048 -0.00005 0.01973 0.01967 1.94629 A46 1.95267 0.00022 0.00000 0.00065 0.00062 1.95329 A47 1.91315 -0.00003 -0.00001 0.00119 0.00119 1.91433 A48 1.93217 -0.00026 0.00000 -0.00171 -0.00170 1.93047 A49 1.90928 0.00018 0.00000 0.00100 0.00102 1.91029 A50 1.90518 -0.00016 0.00001 -0.00195 -0.00194 1.90324 A51 1.84841 0.00006 0.00000 0.00085 0.00084 1.84925 A52 1.95791 -0.00045 0.00000 -0.00152 -0.00149 1.95642 A53 1.90173 0.00026 0.00000 -0.00103 -0.00108 1.90065 A54 1.93843 -0.00039 -0.00002 0.00269 0.00267 1.94110 A55 1.91861 -0.00013 0.00002 -0.00639 -0.00638 1.91223 A56 1.89974 0.00080 0.00002 0.00203 0.00203 1.90177 A57 1.84402 -0.00006 -0.00002 0.00444 0.00444 1.84846 A58 1.95997 0.00041 0.00000 0.00334 0.00318 1.96315 A59 1.90013 0.00041 0.00000 0.00478 0.00492 1.90505 A60 1.88440 0.00039 0.00000 0.00732 0.00740 1.89180 A61 1.93600 -0.00085 -0.00001 -0.00755 -0.00738 1.92862 A62 1.93725 -0.00048 -0.00002 0.00309 0.00321 1.94046 A63 1.84147 0.00014 0.00003 -0.01146 -0.01194 1.82953 A64 1.93408 0.00045 0.00003 -0.00350 -0.00355 1.93053 A65 1.98729 0.00013 0.00002 -0.00539 -0.00540 1.98189 A66 1.84537 0.00014 -0.00002 0.01213 0.01208 1.85745 A67 1.96452 -0.00087 -0.00002 -0.00776 -0.00783 1.95669 A68 1.87006 0.00032 -0.00001 0.00725 0.00725 1.87731 A69 1.85258 -0.00011 0.00000 -0.00020 -0.00020 1.85238 A70 1.95454 -0.00066 0.00000 -0.00321 -0.00331 1.95123 A71 1.85710 0.00061 0.00000 0.00610 0.00611 1.86321 A72 1.93985 -0.00009 0.00000 -0.00382 -0.00380 1.93605 A73 1.91077 -0.00016 0.00000 -0.00063 -0.00056 1.91021 A74 1.93770 0.00032 0.00001 -0.00246 -0.00249 1.93521 A75 1.85946 0.00002 -0.00001 0.00487 0.00486 1.86431 A76 2.20414 -0.00053 0.00000 -0.00180 -0.00216 2.20198 A77 2.00423 0.00026 0.00000 0.00111 0.00126 2.00549 A78 2.06352 0.00030 0.00000 0.00099 0.00117 2.06470 A79 2.17375 -0.00011 -0.00002 -0.00792 -0.00776 2.16600 A80 1.85368 0.00035 0.00001 0.00859 0.00853 1.86221 A81 2.20423 -0.00034 0.00001 -0.00649 -0.00679 2.19744 A82 1.79859 -0.00011 0.00000 0.00174 0.00165 1.80023 A83 1.93617 -0.00004 -0.00001 -0.00234 -0.00230 1.93387 A84 1.96400 0.00053 0.00000 0.00738 0.00739 1.97139 A85 1.94527 -0.00033 0.00000 -0.00521 -0.00519 1.94008 A86 1.97244 -0.00021 0.00000 -0.00140 -0.00140 1.97104 A87 1.85005 0.00015 0.00001 -0.00030 -0.00032 1.84973 A88 1.82305 0.00041 0.00000 0.00372 0.00350 1.82655 A89 1.96306 -0.00014 0.00000 -0.00440 -0.00431 1.95876 A90 1.91484 -0.00007 0.00000 0.00142 0.00147 1.91632 A91 1.97376 -0.00028 0.00000 -0.00397 -0.00390 1.96986 A92 1.93748 -0.00019 0.00001 -0.00217 -0.00211 1.93537 A93 1.85303 0.00025 -0.00001 0.00523 0.00518 1.85821 A94 1.91528 -0.00031 0.00000 -0.00307 -0.00306 1.91222 A95 1.95897 0.00051 0.00000 0.00197 0.00198 1.96095 A96 1.93380 -0.00009 0.00001 -0.00244 -0.00243 1.93137 A97 1.86327 -0.00013 0.00000 -0.00156 -0.00156 1.86172 A98 1.88367 0.00019 -0.00001 0.00297 0.00296 1.88663 A99 1.90607 -0.00019 -0.00001 0.00224 0.00223 1.90830 A100 1.65576 0.00031 0.00000 -0.00405 -0.00514 1.65063 A101 1.86129 -0.00043 0.00002 -0.00318 -0.00339 1.85790 A102 1.93528 -0.00029 0.00000 -0.00449 -0.00444 1.93084 A103 1.87322 0.00026 0.00001 -0.00139 -0.00127 1.87195 A104 1.94072 0.00038 0.00000 0.00155 0.00145 1.94217 A105 1.95198 0.00007 -0.00001 0.00308 0.00325 1.95523 A106 1.90029 -0.00001 -0.00001 0.00406 0.00401 1.90430 A107 1.87705 0.00043 0.00000 0.00617 0.00569 1.88275 A108 1.95224 -0.00014 0.00000 -0.00403 -0.00387 1.94837 A109 1.92693 0.00019 0.00000 0.00332 0.00339 1.93032 A110 1.88172 -0.00020 0.00001 -0.00731 -0.00711 1.87461 A111 1.92521 -0.00057 0.00000 -0.00544 -0.00533 1.91988 A112 1.90021 0.00026 -0.00002 0.00681 0.00674 1.90695 A113 1.72548 -0.00045 -0.00001 0.00391 0.00241 1.72789 D1 0.58245 -0.00011 -0.00009 0.03835 0.03794 0.62039 D2 -1.45958 -0.00029 -0.00007 0.02641 0.02622 -1.43336 D3 2.71115 -0.00046 -0.00007 0.02333 0.02313 2.73428 D4 -1.49302 0.00030 -0.00008 0.04778 0.04747 -1.44555 D5 2.74814 0.00013 -0.00007 0.03584 0.03576 2.78389 D6 0.63567 -0.00005 -0.00006 0.03276 0.03267 0.66834 D7 2.79007 0.00010 -0.00007 0.03554 0.03525 2.82531 D8 0.74804 -0.00007 -0.00005 0.02361 0.02353 0.77157 D9 -1.36443 -0.00025 -0.00004 0.02052 0.02044 -1.34398 D10 -1.70550 0.00092 0.00012 0.07364 0.07346 -1.63204 D11 1.68447 0.00014 0.00012 -0.03021 -0.03001 1.65446 D12 0.41049 0.00006 0.00011 0.06097 0.06077 0.47127 D13 -2.48272 -0.00072 0.00012 -0.04287 -0.04269 -2.52542 D14 2.38111 0.00039 0.00009 0.07374 0.07353 2.45464 D15 -0.51211 -0.00039 0.00010 -0.03011 -0.02993 -0.54204 D16 0.87343 -0.00126 0.00000 -0.05001 -0.04998 0.82345 D17 2.97450 -0.00094 0.00001 -0.04774 -0.04772 2.92678 D18 -1.28139 -0.00096 0.00001 -0.03629 -0.03626 -1.31765 D19 3.02463 -0.00108 -0.00002 -0.04446 -0.04451 2.98012 D20 -1.15749 -0.00076 -0.00002 -0.04220 -0.04225 -1.19973 D21 0.86981 -0.00079 -0.00001 -0.03075 -0.03079 0.83902 D22 -1.20788 -0.00056 -0.00002 -0.03136 -0.03142 -1.23931 D23 0.89319 -0.00024 -0.00002 -0.02910 -0.02916 0.86403 D24 2.92049 -0.00026 -0.00001 -0.01764 -0.01771 2.90278 D25 1.58674 -0.00011 -0.00004 0.02570 0.02561 1.61235 D26 -0.56031 0.00004 -0.00004 0.03064 0.03056 -0.52975 D27 -2.61856 -0.00014 -0.00003 0.02592 0.02580 -2.59276 D28 -0.58221 0.00042 -0.00002 0.03204 0.03213 -0.55008 D29 -2.72926 0.00057 -0.00002 0.03698 0.03708 -2.69218 D30 1.49567 0.00039 -0.00001 0.03225 0.03233 1.52800 D31 -2.63309 -0.00017 -0.00003 0.02312 0.02307 -2.61002 D32 1.50305 -0.00002 -0.00003 0.02806 0.02802 1.53107 D33 -0.55520 -0.00020 -0.00002 0.02333 0.02327 -0.53194 D34 -2.66590 0.00042 0.00001 0.01698 0.01704 -2.64885 D35 -0.47286 0.00013 0.00003 0.00464 0.00467 -0.46819 D36 1.65638 0.00049 -0.00001 0.02293 0.02292 1.67930 D37 -0.52364 0.00014 0.00000 0.01528 0.01532 -0.50832 D38 1.66940 -0.00015 0.00003 0.00293 0.00295 1.67235 D39 -2.48454 0.00021 -0.00001 0.02123 0.02119 -2.46335 D40 1.49258 0.00039 -0.00001 0.02028 0.02033 1.51291 D41 -2.59757 0.00010 0.00002 0.00794 0.00796 -2.58961 D42 -0.46833 0.00046 -0.00002 0.02623 0.02620 -0.44213 D43 -0.57434 0.00019 0.00000 -0.00666 -0.00665 -0.58099 D44 -2.69550 -0.00015 0.00000 -0.00918 -0.00917 -2.70466 D45 1.55490 -0.00005 0.00001 -0.00992 -0.00991 1.54499 D46 -2.73911 0.00036 -0.00001 -0.00215 -0.00215 -2.74125 D47 1.42292 0.00002 0.00000 -0.00467 -0.00467 1.41826 D48 -0.60986 0.00012 0.00000 -0.00542 -0.00541 -0.61527 D49 1.53968 0.00026 0.00002 -0.00973 -0.00970 1.52997 D50 -0.58148 -0.00008 0.00002 -0.01225 -0.01222 -0.59370 D51 -2.61426 0.00002 0.00003 -0.01299 -0.01297 -2.62723 D52 -3.10760 0.00045 -0.00003 0.04090 0.04096 -3.06664 D53 1.03762 0.00029 -0.00003 0.03448 0.03444 1.07205 D54 -1.17537 0.00015 -0.00003 0.03024 0.03013 -1.14524 D55 1.12044 0.00024 -0.00005 0.04173 0.04177 1.16221 D56 -1.01753 0.00008 -0.00004 0.03530 0.03525 -0.98228 D57 3.05267 -0.00007 -0.00005 0.03106 0.03094 3.08361 D58 -0.97791 0.00014 -0.00004 0.03874 0.03879 -0.93911 D59 -3.11587 -0.00002 -0.00004 0.03232 0.03227 -3.08360 D60 0.95432 -0.00016 -0.00004 0.02808 0.02796 0.98229 D61 3.10527 0.00005 -0.00001 0.01486 0.01478 3.12006 D62 -0.99825 0.00016 -0.00002 0.01315 0.01313 -0.98513 D63 1.26820 0.00017 -0.00002 0.00681 0.00688 1.27508 D64 1.00633 -0.00013 0.00000 0.00917 0.00910 1.01542 D65 -3.09720 -0.00002 -0.00001 0.00746 0.00744 -3.08976 D66 -0.83075 -0.00001 -0.00001 0.00112 0.00119 -0.82955 D67 -1.11029 -0.00007 0.00000 0.01061 0.01053 -1.09976 D68 1.06937 0.00003 -0.00001 0.00890 0.00888 1.07825 D69 -2.94736 0.00004 -0.00001 0.00256 0.00263 -2.94473 D70 1.94505 0.00057 0.00003 -0.00020 -0.00033 1.94472 D71 -0.87423 0.00093 0.00003 0.01812 0.01816 -0.85607 D72 -0.16904 0.00080 0.00005 0.01049 0.01041 -0.15864 D73 -2.98832 0.00115 0.00005 0.02881 0.02889 -2.95943 D74 -2.33450 0.00052 0.00004 0.01073 0.01066 -2.32383 D75 1.12941 0.00088 0.00004 0.02906 0.02915 1.15856 D76 -3.09726 -0.00068 0.00003 -0.11634 -0.11669 3.06924 D77 0.97359 -0.00010 0.00000 -0.10129 -0.10169 0.87190 D78 -1.05385 -0.00069 0.00004 -0.12136 -0.12166 -1.17551 D79 -0.19906 -0.00046 0.00003 -0.01694 -0.01670 -0.21576 D80 -2.41140 0.00012 0.00000 -0.00190 -0.00170 -2.41310 D81 1.84434 -0.00047 0.00004 -0.02196 -0.02166 1.82267 D82 1.06019 -0.00039 -0.00006 0.00767 0.00759 1.06779 D83 -1.17546 0.00030 -0.00007 0.02580 0.02566 -1.14980 D84 3.08076 0.00028 -0.00007 0.02125 0.02117 3.10193 D85 -2.96918 -0.00082 -0.00005 -0.00375 -0.00378 -2.97296 D86 1.07835 -0.00012 -0.00007 0.01438 0.01428 1.09263 D87 -0.94861 -0.00014 -0.00006 0.00983 0.00980 -0.93882 D88 -1.05364 -0.00051 -0.00005 0.00190 0.00186 -1.05178 D89 2.99389 0.00018 -0.00007 0.02003 0.01992 3.01381 D90 0.96693 0.00016 -0.00006 0.01548 0.01544 0.98236 D91 1.19397 -0.00012 0.00005 -0.04164 -0.04162 1.15236 D92 -0.87482 -0.00008 0.00004 -0.03891 -0.03889 -0.91371 D93 -3.01081 -0.00013 0.00004 -0.04143 -0.04140 -3.05222 D94 -0.93572 0.00005 0.00005 -0.03655 -0.03655 -0.97227 D95 -3.00451 0.00009 0.00005 -0.03382 -0.03383 -3.03833 D96 1.14268 0.00004 0.00005 -0.03634 -0.03634 1.10634 D97 -2.94868 -0.00030 0.00005 -0.04021 -0.04009 -2.98877 D98 1.26572 -0.00026 0.00004 -0.03747 -0.03736 1.22836 D99 -0.87028 -0.00032 0.00004 -0.04000 -0.03988 -0.91015 D100 1.09777 -0.00053 -0.00001 -0.00781 -0.00780 1.08997 D101 -1.03076 -0.00024 -0.00003 0.00199 0.00197 -1.02879 D102 -3.05501 -0.00010 0.00000 -0.00432 -0.00430 -3.05931 D103 -3.06203 -0.00031 -0.00001 -0.00518 -0.00519 -3.06722 D104 1.09263 -0.00002 -0.00004 0.00462 0.00458 1.09721 D105 -0.93162 0.00012 -0.00001 -0.00169 -0.00169 -0.93332 D106 -1.04687 -0.00023 -0.00001 -0.00470 -0.00470 -1.05157 D107 3.10779 0.00006 -0.00004 0.00510 0.00507 3.11285 D108 1.08354 0.00020 -0.00001 -0.00121 -0.00120 1.08233 D109 -0.48565 0.00006 -0.00003 0.02033 0.02033 -0.46532 D110 1.66523 -0.00045 -0.00003 0.01638 0.01659 1.68182 D111 -2.62702 0.00013 0.00000 0.00917 0.00895 -2.61807 D112 1.63322 -0.00001 -0.00001 0.01353 0.01354 1.64677 D113 -2.49909 -0.00052 -0.00002 0.00958 0.00981 -2.48928 D114 -0.50815 0.00007 0.00001 0.00237 0.00217 -0.50598 D115 -2.63795 0.00030 -0.00001 0.01649 0.01648 -2.62146 D116 -0.48707 -0.00021 -0.00002 0.01253 0.01275 -0.47433 D117 1.50387 0.00037 0.00001 0.00533 0.00510 1.50897 D118 -0.54976 0.00010 0.00005 -0.02313 -0.02310 -0.57286 D119 1.69820 -0.00005 0.00009 -0.03977 -0.03962 1.65858 D120 -2.55494 -0.00047 0.00007 -0.03981 -0.03974 -2.59467 D121 -2.68038 -0.00010 0.00006 -0.02621 -0.02636 -2.70674 D122 -0.43242 -0.00026 0.00009 -0.04285 -0.04288 -0.47530 D123 1.59764 -0.00068 0.00007 -0.04289 -0.04300 1.55464 D124 1.56148 0.00055 0.00004 -0.00922 -0.00901 1.55246 D125 -2.47375 0.00039 0.00008 -0.02585 -0.02553 -2.49928 D126 -0.44369 -0.00003 0.00006 -0.02589 -0.02565 -0.46934 D127 1.49314 0.00006 0.00011 -0.05978 -0.05965 1.43349 D128 -2.62491 0.00029 0.00011 -0.05731 -0.05719 -2.68210 D129 -0.52566 -0.00067 0.00010 -0.06464 -0.06438 -0.59004 D130 -1.92329 0.00001 -0.00011 0.07356 0.07343 -1.84986 D131 2.20469 -0.00045 -0.00010 0.06246 0.06228 2.26697 D132 0.10626 0.00075 -0.00010 0.07680 0.07656 0.18282 D133 -0.89469 -0.00007 0.00003 -0.01737 -0.01723 -0.91191 D134 -2.98187 0.00011 0.00003 -0.01862 -0.01851 -3.00038 D135 1.28378 -0.00021 0.00004 -0.02592 -0.02581 1.25797 D136 -3.11465 -0.00005 0.00000 -0.00113 -0.00111 -3.11576 D137 1.08136 0.00013 0.00000 -0.00239 -0.00240 1.07896 D138 -0.93618 -0.00020 0.00000 -0.00969 -0.00970 -0.94588 D139 1.12805 0.00010 0.00002 -0.00561 -0.00555 1.12250 D140 -0.95912 0.00028 0.00002 -0.00687 -0.00684 -0.96596 D141 -2.97666 -0.00004 0.00003 -0.01417 -0.01414 -2.99080 D142 1.82359 0.00027 -0.00001 0.01525 0.01522 1.83881 D143 -1.15312 -0.00001 0.00002 0.01296 0.01303 -1.14009 D144 -2.40420 0.00052 -0.00001 0.02043 0.02041 -2.38379 D145 0.90228 0.00024 0.00002 0.01815 0.01822 0.92050 D146 -0.35607 0.00064 -0.00002 0.02455 0.02453 -0.33154 D147 2.95041 0.00036 0.00002 0.02226 0.02234 2.97275 D148 -2.69167 -0.00015 0.00001 0.01314 0.01327 -2.67840 D149 0.06295 -0.00045 0.00001 -0.00626 -0.00610 0.05686 D150 0.28004 0.00013 -0.00002 0.01549 0.01552 0.29555 D151 3.03466 -0.00016 -0.00002 -0.00391 -0.00385 3.03081 D152 0.53504 -0.00035 -0.00005 0.00729 0.00721 0.54225 D153 -1.54866 0.00012 -0.00005 0.01354 0.01347 -1.53518 D154 2.66515 -0.00039 -0.00005 0.01064 0.01055 2.67570 D155 -2.27692 -0.00004 -0.00004 0.02630 0.02628 -2.25064 D156 1.92257 0.00043 -0.00004 0.03255 0.03254 1.95511 D157 -0.14681 -0.00008 -0.00004 0.02964 0.02962 -0.11719 D158 0.04460 0.00004 0.00004 -0.02314 -0.02315 0.02145 D159 2.18468 -0.00002 0.00004 -0.02836 -0.02836 2.15632 D160 -2.01788 -0.00002 0.00003 -0.02587 -0.02584 -2.04372 D161 2.12198 -0.00023 0.00003 -0.02741 -0.02741 2.09457 D162 -2.02113 -0.00028 0.00003 -0.03262 -0.03262 -2.05375 D163 0.05949 -0.00029 0.00002 -0.03014 -0.03010 0.02939 D164 -2.07982 -0.00042 0.00003 -0.03245 -0.03242 -2.11224 D165 0.06026 -0.00047 0.00004 -0.03766 -0.03763 0.02263 D166 2.14089 -0.00048 0.00003 -0.03518 -0.03511 2.10577 D167 0.88591 0.00011 -0.00006 0.02807 0.02771 0.91363 D168 -1.22933 0.00009 -0.00007 0.03079 0.03062 -1.19871 D169 2.98033 0.00011 -0.00006 0.02926 0.02905 3.00938 D170 -0.89705 0.00043 -0.00001 0.02793 0.02804 -0.86901 D171 -2.96002 0.00049 -0.00003 0.03531 0.03540 -2.92463 D172 1.20425 0.00012 -0.00001 0.02706 0.02708 1.23133 D173 1.21472 0.00003 -0.00001 0.02135 0.02133 1.23605 D174 -0.84825 0.00008 -0.00003 0.02873 0.02869 -0.81956 D175 -2.96716 -0.00029 -0.00001 0.02048 0.02037 -2.94679 D176 -2.93990 0.00034 -0.00003 0.02986 0.02988 -2.91003 D177 1.28031 0.00039 -0.00005 0.03724 0.03723 1.31754 D178 -0.83860 0.00002 -0.00003 0.02898 0.02891 -0.80969 D179 0.46760 -0.00050 0.00007 -0.06357 -0.06362 0.40399 D180 2.57557 -0.00053 0.00008 -0.06898 -0.06901 2.50656 D181 -1.63478 -0.00066 0.00007 -0.06823 -0.06811 -1.70290 Item Value Threshold Converged? Maximum Force 0.003262 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.275886 0.001800 NO RMS Displacement 0.042037 0.001200 NO Predicted change in Energy=-9.187327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.212726 1.702911 -1.591731 2 6 0 2.648574 1.691872 0.313542 3 6 0 3.683501 0.525626 0.515718 4 6 0 0.081830 0.808543 1.859362 5 6 0 3.790484 0.135815 -2.062287 6 6 0 4.959771 -1.438710 -0.553564 7 6 0 3.725116 -0.509515 -0.671431 8 6 0 1.284109 1.481049 -0.388177 9 6 0 -0.056827 1.182999 0.359512 10 6 0 -1.051326 -0.107669 2.375889 11 6 0 -2.382549 0.186347 1.684605 12 6 0 -2.318296 -0.081428 0.151400 13 6 0 -0.853106 0.072393 -0.429237 14 6 0 -0.098776 -1.306924 -0.506901 15 6 0 1.298104 -1.148545 -1.023429 16 6 0 2.420853 -1.213361 -0.297412 17 6 0 2.505544 -1.529970 1.186973 18 6 0 3.379387 -0.367196 1.748246 19 1 0 -0.941967 0.427989 -1.457867 20 6 0 -0.757050 2.575561 0.251849 21 16 0 -2.988731 -1.798472 -0.202433 22 6 0 -4.739715 -1.279486 -0.175826 23 6 0 -4.855273 -0.101064 -1.135772 24 16 0 -3.528557 1.101607 -0.715514 25 1 0 3.128812 2.448567 -0.311118 26 1 0 2.467442 2.142708 1.296315 27 1 0 4.655456 1.019856 0.625663 28 1 0 1.033769 0.324031 2.048091 29 1 0 0.092969 1.735114 2.444092 30 1 0 3.739845 -0.634535 -2.839450 31 1 0 4.750207 0.652387 -2.176811 32 1 0 2.996951 0.859014 -2.237558 33 1 0 4.953571 -2.161241 -1.376151 34 1 0 5.007011 -2.003180 0.378021 35 1 0 5.878718 -0.848319 -0.633385 36 1 0 -1.165705 0.021075 3.457084 37 1 0 -0.794663 -1.161275 2.223717 38 1 0 -2.650614 1.229718 1.862591 39 1 0 -3.192207 -0.408849 2.115638 40 1 0 -0.670013 -1.940448 -1.190622 41 1 0 -0.100444 -1.806956 0.462336 42 1 0 1.369454 -0.809545 -2.052951 43 1 0 2.986306 -2.500615 1.350953 44 1 0 1.527740 -1.594938 1.664197 45 1 0 2.883995 0.188088 2.548974 46 1 0 4.312688 -0.748968 2.167756 47 1 0 -0.104228 3.348000 0.673281 48 1 0 -1.689307 2.614658 0.812535 49 1 0 -0.951798 2.828536 -0.790369 50 1 0 -5.042856 -0.997828 0.836795 51 1 0 -5.336878 -2.135505 -0.503334 52 1 0 -5.812718 0.416250 -1.025796 53 1 0 -4.742871 -0.435251 -2.169987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4971458 0.1478384 0.1428473 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2530.5413373375 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2530.4599249945 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.38D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006942 -0.000110 0.000603 Ang= -0.80 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 25684428. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2548 2405. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2908. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 1826 161. Error on total polarization charges = 0.01157 SCF Done: E(RB3LYP) = -1651.87293385 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003788171 -0.006278728 -0.004397268 2 6 -0.002145155 -0.003175342 -0.000902191 3 6 0.001926508 -0.001215137 0.000771195 4 6 0.000328398 -0.000617351 -0.000130423 5 6 -0.000132491 0.000848552 -0.000419015 6 6 -0.000258905 -0.001107217 -0.001016978 7 6 -0.000420863 0.000483758 0.000310853 8 6 0.003259921 0.005264819 0.008724265 9 6 0.000546136 0.000409189 -0.002171772 10 6 0.000034882 -0.000110221 -0.000245269 11 6 0.001349759 0.000543613 -0.000234629 12 6 0.000420794 0.000588889 0.001490663 13 6 -0.001535205 -0.002285059 -0.001018421 14 6 -0.000587697 -0.000613369 -0.000473165 15 6 0.000881117 0.000745134 0.000968780 16 6 -0.000868893 0.000226643 0.000682814 17 6 0.000327802 -0.000616274 -0.000673759 18 6 0.001909895 0.001307275 0.000107978 19 1 -0.000057091 -0.000190931 0.000089987 20 6 0.000650822 0.001550929 0.001478250 21 16 -0.000784191 0.000682887 -0.000436532 22 6 0.001161398 0.000892698 -0.000619216 23 6 -0.000867059 -0.000485378 0.000508418 24 16 0.000832685 0.001609716 -0.001258654 25 1 -0.000470592 0.000050208 -0.000831542 26 1 -0.000009019 0.000363219 -0.000725823 27 1 -0.000379540 0.000201868 0.000004213 28 1 -0.000372753 -0.000325503 -0.000025914 29 1 -0.000455981 0.000143559 0.000339656 30 1 0.000225240 -0.000006202 0.000173405 31 1 0.000011026 0.000274962 0.000145121 32 1 0.000794412 0.001296684 0.000460279 33 1 -0.000199023 -0.000100819 0.000068350 34 1 -0.001251589 -0.000187132 0.000454320 35 1 -0.000118876 0.000402719 0.000020478 36 1 -0.000058658 0.000203283 -0.000356970 37 1 -0.000682891 -0.000097154 -0.000002547 38 1 -0.000315534 -0.000498782 -0.000423843 39 1 -0.000857352 0.000496581 -0.000349551 40 1 0.000452994 -0.000143504 0.000515663 41 1 0.000774233 -0.000448884 -0.000197775 42 1 -0.000226960 -0.000174116 -0.000146956 43 1 0.000344701 0.000568432 -0.000242885 44 1 -0.000264563 0.000351397 0.000154312 45 1 0.000250513 0.000580722 -0.000223340 46 1 -0.000404665 0.000633266 0.000070138 47 1 0.000013945 0.000178908 -0.000128668 48 1 0.000051517 -0.000907301 0.000301715 49 1 0.000871970 -0.000708080 -0.000026394 50 1 0.000099112 -0.000086234 0.000333183 51 1 -0.000016487 -0.000218087 -0.000297248 52 1 0.000066204 -0.000144821 0.000120685 53 1 -0.000055782 -0.000158283 -0.000317973 ------------------------------------------------------------------- Cartesian Forces: Max 0.008724265 RMS 0.001310027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004629732 RMS 0.000816684 Search for a local minimum. Step number 7 out of a maximum of 318 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 5 6 7 DE= 6.04D-04 DEPred=-9.19D-04 R=-6.58D-01 Trust test=-6.58D-01 RLast= 4.49D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00230 0.00232 0.00262 0.00288 0.00362 Eigenvalues --- 0.00398 0.00455 0.00573 0.00670 0.00792 Eigenvalues --- 0.01005 0.01126 0.01433 0.01596 0.01741 Eigenvalues --- 0.02120 0.02213 0.02571 0.02809 0.03261 Eigenvalues --- 0.03627 0.03686 0.03787 0.04091 0.04105 Eigenvalues --- 0.04203 0.04270 0.04282 0.04502 0.04537 Eigenvalues --- 0.04660 0.04754 0.04933 0.05012 0.05075 Eigenvalues --- 0.05131 0.05240 0.05278 0.05371 0.05460 Eigenvalues --- 0.05576 0.05591 0.05629 0.05643 0.05709 Eigenvalues --- 0.05833 0.05854 0.05943 0.06223 0.06351 Eigenvalues --- 0.06624 0.07024 0.07070 0.07471 0.07699 Eigenvalues --- 0.07875 0.08094 0.08118 0.08275 0.08375 Eigenvalues --- 0.08472 0.08871 0.09198 0.09513 0.09733 Eigenvalues --- 0.09894 0.10244 0.10690 0.10854 0.10911 Eigenvalues --- 0.10968 0.11083 0.11664 0.11928 0.12386 Eigenvalues --- 0.12571 0.13565 0.15252 0.15640 0.15854 Eigenvalues --- 0.15933 0.15982 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16083 0.16908 0.17699 Eigenvalues --- 0.18159 0.19393 0.20200 0.20446 0.20596 Eigenvalues --- 0.21126 0.21378 0.21558 0.23040 0.23727 Eigenvalues --- 0.24200 0.24950 0.25087 0.25283 0.25456 Eigenvalues --- 0.26080 0.26306 0.26452 0.26880 0.27252 Eigenvalues --- 0.27468 0.27676 0.27905 0.28529 0.28770 Eigenvalues --- 0.29138 0.29420 0.29995 0.30218 0.30351 Eigenvalues --- 0.32171 0.33494 0.33557 0.33817 0.33851 Eigenvalues --- 0.33868 0.33878 0.33945 0.33986 0.34024 Eigenvalues --- 0.34033 0.34044 0.34059 0.34073 0.34083 Eigenvalues --- 0.34098 0.34149 0.34153 0.34174 0.34188 Eigenvalues --- 0.34201 0.34322 0.34360 0.34420 0.34453 Eigenvalues --- 0.34568 0.34783 0.34862 0.35026 0.35833 Eigenvalues --- 0.37887 0.54054 0.85999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-6.82804499D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.34650 0.65350 Iteration 1 RMS(Cart)= 0.04270185 RMS(Int)= 0.00256385 Iteration 2 RMS(Cart)= 0.00436024 RMS(Int)= 0.00056048 Iteration 3 RMS(Cart)= 0.00002863 RMS(Int)= 0.00055994 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00055994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31664 -0.00172 -0.00240 0.00619 0.00379 2.32043 R2 2.97119 0.00262 0.00242 -0.01684 -0.01444 2.95674 R3 2.92671 0.00119 -0.00126 -0.00486 -0.00611 2.92060 R4 2.06440 0.00048 0.00144 0.00103 0.00247 2.06687 R5 2.07173 0.00008 -0.00132 0.00268 0.00136 2.07309 R6 2.97749 0.00006 -0.00545 -0.00239 -0.00767 2.96981 R7 2.93288 -0.00118 0.00296 -0.01070 -0.00777 2.92511 R8 2.07099 0.00019 0.00020 0.00131 0.00152 2.07251 R9 2.93303 0.00024 -0.00245 0.00160 -0.00090 2.93213 R10 2.92162 -0.00111 -0.00046 -0.00655 -0.00686 2.91476 R11 2.04977 -0.00027 0.00166 0.00231 0.00397 2.05375 R12 2.07058 -0.00001 0.00039 -0.00005 0.00033 2.07091 R13 2.90010 0.00030 -0.00171 0.00007 -0.00165 2.89846 R14 2.07008 0.00028 0.00048 -0.00023 0.00025 2.07033 R15 2.07098 0.00007 -0.00028 0.00016 -0.00012 2.07086 R16 2.05575 -0.00128 0.00010 0.00163 0.00172 2.05747 R17 2.92857 -0.00103 -0.00037 0.00169 0.00132 2.92989 R18 2.06900 -0.00014 -0.00067 0.00085 0.00018 2.06919 R19 2.06033 0.00121 0.00159 -0.00007 0.00151 2.06184 R20 2.06957 0.00022 0.00037 0.00049 0.00086 2.07043 R21 2.88850 0.00091 -0.00045 -0.00106 -0.00155 2.88694 R22 2.95546 -0.00299 -0.00658 0.00221 -0.00423 2.95123 R23 2.98172 -0.00096 -0.00345 -0.00107 -0.00468 2.97704 R24 2.95253 -0.00121 -0.00013 -0.00259 -0.00273 2.94981 R25 2.88855 -0.00015 0.00139 -0.00293 -0.00141 2.88713 R26 2.06892 0.00003 -0.00009 0.00077 0.00068 2.06960 R27 2.06933 -0.00021 0.00162 -0.00200 -0.00037 2.06896 R28 2.94370 0.00042 -0.00210 0.00477 0.00275 2.94645 R29 2.06332 0.00070 0.00147 0.00049 0.00196 2.06528 R30 2.06629 -0.00025 -0.00042 0.00084 0.00042 2.06671 R31 2.99245 -0.00291 0.00082 -0.02319 -0.02248 2.96996 R32 3.54691 -0.00080 0.00537 -0.01652 -0.01092 3.53599 R33 3.59338 -0.00046 -0.00221 -0.00787 -0.00986 3.58352 R34 2.97448 0.00117 -0.00415 -0.00590 -0.01002 2.96446 R35 2.06355 -0.00005 -0.00122 0.00451 0.00328 2.06683 R36 2.83028 0.00139 0.00373 -0.00503 -0.00143 2.82885 R37 2.06589 0.00069 -0.00021 0.00518 0.00497 2.07087 R38 2.06097 -0.00083 0.00171 -0.00386 -0.00215 2.05882 R39 2.52960 0.00093 -0.00008 0.00172 0.00165 2.53125 R40 2.05270 -0.00014 -0.00046 0.00348 0.00302 2.05573 R41 2.87264 -0.00122 -0.00104 -0.00091 -0.00199 2.87065 R42 2.94620 -0.00123 0.00414 -0.01414 -0.01014 2.93606 R43 2.07024 0.00022 0.00085 -0.00136 -0.00050 2.06974 R44 2.05977 -0.00011 -0.00083 0.00284 0.00201 2.06178 R45 2.06570 -0.00048 0.00011 -0.00099 -0.00088 2.06482 R46 2.06386 0.00074 0.00073 0.00200 0.00273 2.06659 R47 2.07047 0.00016 -0.00009 0.00102 0.00093 2.07140 R48 2.05711 0.00080 0.00112 0.00082 0.00194 2.05905 R49 2.05984 0.00101 0.00038 0.00348 0.00386 2.06370 R50 3.45153 -0.00008 -0.00109 -0.00415 -0.00539 3.44614 R51 2.88053 -0.00025 -0.00064 -0.00075 -0.00161 2.87892 R52 2.06718 -0.00008 0.00085 -0.00123 -0.00038 2.06679 R53 2.06718 -0.00022 0.00031 -0.00104 -0.00073 2.06645 R54 3.47587 0.00008 -0.00622 0.00188 -0.00448 3.47139 R55 2.06699 0.00012 0.00078 -0.00054 0.00023 2.06723 R56 2.06484 -0.00014 0.00061 -0.00065 -0.00004 2.06480 A1 2.13791 -0.00039 0.00262 -0.01463 -0.01265 2.12526 A2 1.87335 0.00078 0.00489 -0.00795 -0.00295 1.87039 A3 1.87393 -0.00064 -0.00252 0.01261 0.01036 1.88429 A4 1.79518 0.00000 -0.00002 0.00447 0.00448 1.79966 A5 1.89292 0.00073 0.00143 0.00550 0.00730 1.90022 A6 1.87588 -0.00048 -0.00790 0.00042 -0.00755 1.86833 A7 1.99085 0.00273 0.00994 -0.01170 -0.00210 1.98875 A8 1.98214 -0.00088 -0.00164 -0.00982 -0.01140 1.97075 A9 1.83606 0.00014 0.00372 0.00270 0.00656 1.84262 A10 1.79835 -0.00124 -0.01037 0.01764 0.00743 1.80578 A11 1.92670 -0.00048 0.00086 0.00396 0.00503 1.93173 A12 1.93215 -0.00032 -0.00289 -0.00283 -0.00586 1.92629 A13 1.98269 0.00008 -0.00283 0.00960 0.00654 1.98923 A14 1.93297 0.00031 0.00360 -0.00114 0.00259 1.93555 A15 1.88871 0.00021 0.00187 0.00396 0.00585 1.89456 A16 1.89694 0.00010 0.00035 -0.00550 -0.00517 1.89177 A17 1.90741 -0.00060 0.00210 -0.00879 -0.00660 1.90082 A18 1.85038 -0.00013 -0.00527 0.00124 -0.00410 1.84628 A19 1.92334 -0.00030 0.00273 -0.00188 0.00084 1.92419 A20 1.90733 -0.00037 -0.00324 0.00977 0.00652 1.91385 A21 1.97631 0.00138 0.00107 -0.00069 0.00038 1.97669 A22 1.87321 0.00002 0.00072 0.00210 0.00279 1.87599 A23 1.89598 -0.00058 -0.00105 -0.00782 -0.00886 1.88712 A24 1.88452 -0.00022 -0.00030 -0.00137 -0.00167 1.88285 A25 1.91137 0.00009 -0.00275 0.00546 0.00272 1.91408 A26 1.99317 -0.00096 -0.00195 0.00292 0.00098 1.99415 A27 1.91742 0.00067 0.00448 -0.00079 0.00369 1.92111 A28 1.87605 0.00032 -0.00033 -0.00295 -0.00327 1.87278 A29 1.88152 -0.00010 0.00144 -0.00186 -0.00043 1.88109 A30 1.88076 0.00002 -0.00080 -0.00320 -0.00400 1.87675 A31 1.99074 0.00105 0.00351 -0.01077 -0.00723 1.98351 A32 1.93655 -0.00079 -0.00505 0.00504 0.00011 1.93666 A33 1.66656 -0.00030 0.00027 0.00474 0.00486 1.67142 A34 1.86202 -0.00046 -0.00015 0.00583 0.00560 1.86761 A35 2.03951 0.00027 0.00630 -0.01407 -0.00767 2.03183 A36 1.96611 0.00024 -0.00551 0.00935 0.00388 1.96999 A37 2.06177 0.00271 0.00269 -0.00860 -0.01204 2.04974 A38 2.04195 -0.00463 -0.00948 0.00798 -0.00799 2.03396 A39 2.17088 0.00157 -0.00400 -0.01701 -0.02509 2.14579 A40 2.01680 0.00050 0.00168 -0.01089 -0.00875 2.00805 A41 1.93727 0.00057 0.00525 -0.00072 0.00446 1.94173 A42 1.89828 0.00003 0.00118 0.00431 0.00542 1.90369 A43 1.90482 -0.00034 0.00159 0.00523 0.00653 1.91136 A44 1.75327 -0.00019 0.00170 0.00142 0.00305 1.75631 A45 1.94629 -0.00069 -0.01286 0.00100 -0.01168 1.93461 A46 1.95329 -0.00104 -0.00040 0.00404 0.00374 1.95703 A47 1.91433 -0.00010 -0.00078 -0.00469 -0.00549 1.90884 A48 1.93047 0.00056 0.00111 -0.00289 -0.00184 1.92864 A49 1.91029 0.00058 -0.00066 0.00285 0.00221 1.91251 A50 1.90324 0.00033 0.00127 0.00155 0.00274 1.90597 A51 1.84925 -0.00028 -0.00055 -0.00106 -0.00161 1.84763 A52 1.95642 0.00027 0.00097 0.00136 0.00224 1.95866 A53 1.90065 -0.00005 0.00071 -0.00374 -0.00304 1.89761 A54 1.94110 -0.00070 -0.00175 -0.01245 -0.01419 1.92692 A55 1.91223 -0.00018 0.00417 0.00129 0.00549 1.91772 A56 1.90177 0.00070 -0.00133 0.01723 0.01596 1.91773 A57 1.84846 -0.00005 -0.00290 -0.00394 -0.00699 1.84146 A58 1.96315 0.00043 -0.00208 0.00891 0.00675 1.96989 A59 1.90505 0.00039 -0.00322 0.01015 0.00692 1.91198 A60 1.89180 0.00028 -0.00484 0.01446 0.00959 1.90139 A61 1.92862 -0.00032 0.00482 -0.01576 -0.01104 1.91758 A62 1.94046 -0.00148 -0.00210 -0.01696 -0.01908 1.92138 A63 1.82953 0.00075 0.00780 -0.00062 0.00731 1.83684 A64 1.93053 -0.00058 0.00232 0.00891 0.01137 1.94190 A65 1.98189 0.00035 0.00353 0.00300 0.00642 1.98831 A66 1.85745 0.00025 -0.00789 0.01119 0.00322 1.86067 A67 1.95669 0.00030 0.00511 -0.02138 -0.01620 1.94049 A68 1.87731 -0.00024 -0.00474 0.00445 -0.00036 1.87695 A69 1.85238 -0.00009 0.00013 -0.00480 -0.00463 1.84775 A70 1.95123 0.00102 0.00216 -0.00482 -0.00289 1.94834 A71 1.86321 0.00044 -0.00399 0.01352 0.00960 1.87281 A72 1.93605 -0.00106 0.00248 -0.00777 -0.00519 1.93085 A73 1.91021 -0.00063 0.00036 -0.00343 -0.00266 1.90755 A74 1.93521 0.00017 0.00163 0.00099 0.00237 1.93758 A75 1.86431 0.00002 -0.00317 0.00233 -0.00087 1.86345 A76 2.20198 0.00036 0.00141 -0.00526 -0.00531 2.19667 A77 2.00549 -0.00026 -0.00082 0.00031 0.00005 2.00554 A78 2.06470 -0.00022 -0.00077 0.00211 0.00197 2.06667 A79 2.16600 -0.00048 0.00507 -0.01938 -0.01370 2.15230 A80 1.86221 -0.00061 -0.00558 0.01358 0.00792 1.87013 A81 2.19744 0.00107 0.00444 -0.00447 -0.00066 2.19677 A82 1.80023 -0.00014 -0.00108 0.00298 0.00193 1.80217 A83 1.93387 -0.00051 0.00151 -0.01084 -0.00933 1.92453 A84 1.97139 0.00067 -0.00483 0.01845 0.01357 1.98496 A85 1.94008 0.00002 0.00339 -0.01123 -0.00777 1.93231 A86 1.97104 -0.00015 0.00091 -0.00451 -0.00375 1.96729 A87 1.84973 0.00010 0.00021 0.00425 0.00447 1.85421 A88 1.82655 0.00080 -0.00229 0.00560 0.00336 1.82991 A89 1.95876 -0.00062 0.00281 -0.00713 -0.00429 1.95447 A90 1.91632 0.00004 -0.00096 0.00690 0.00585 1.92217 A91 1.96986 -0.00019 0.00255 -0.00689 -0.00447 1.96540 A92 1.93537 -0.00005 0.00138 0.00083 0.00228 1.93764 A93 1.85821 0.00001 -0.00339 0.00101 -0.00236 1.85585 A94 1.91222 -0.00010 0.00200 -0.00192 0.00008 1.91230 A95 1.96095 0.00017 -0.00129 0.00665 0.00536 1.96631 A96 1.93137 0.00015 0.00159 0.00120 0.00279 1.93416 A97 1.86172 0.00015 0.00102 -0.00072 0.00029 1.86201 A98 1.88663 0.00006 -0.00193 0.00038 -0.00155 1.88508 A99 1.90830 -0.00044 -0.00146 -0.00588 -0.00734 1.90096 A100 1.65063 -0.00057 0.00336 -0.00564 -0.00164 1.64899 A101 1.85790 0.00052 0.00222 0.00884 0.01097 1.86887 A102 1.93084 -0.00022 0.00290 -0.01216 -0.00928 1.92156 A103 1.87195 0.00007 0.00083 0.00598 0.00686 1.87881 A104 1.94217 -0.00003 -0.00095 0.00052 -0.00028 1.94189 A105 1.95523 -0.00027 -0.00212 -0.00085 -0.00311 1.95212 A106 1.90430 -0.00005 -0.00262 -0.00224 -0.00486 1.89944 A107 1.88275 0.00000 -0.00372 0.01358 0.00988 1.89263 A108 1.94837 0.00021 0.00253 -0.00551 -0.00305 1.94533 A109 1.93032 0.00001 -0.00222 0.00570 0.00353 1.93384 A110 1.87461 0.00019 0.00465 -0.00201 0.00266 1.87727 A111 1.91988 -0.00028 0.00348 -0.01216 -0.00875 1.91113 A112 1.90695 -0.00013 -0.00440 0.00002 -0.00438 1.90258 A113 1.72789 -0.00041 -0.00158 -0.00159 -0.00238 1.72551 D1 0.62039 -0.00060 -0.02479 -0.02399 -0.04900 0.57139 D2 -1.43336 -0.00030 -0.01713 -0.03147 -0.04892 -1.48228 D3 2.73428 0.00050 -0.01511 -0.02408 -0.03946 2.69481 D4 -1.44555 -0.00102 -0.03102 -0.01282 -0.04380 -1.48935 D5 2.78389 -0.00072 -0.02337 -0.02030 -0.04372 2.74017 D6 0.66834 0.00008 -0.02135 -0.01291 -0.03426 0.63408 D7 2.82531 -0.00053 -0.02304 -0.01560 -0.03868 2.78664 D8 0.77157 -0.00024 -0.01538 -0.02308 -0.03860 0.73297 D9 -1.34398 0.00057 -0.01336 -0.01569 -0.02914 -1.37313 D10 -1.63204 -0.00281 -0.04801 -0.10416 -0.15140 -1.78344 D11 1.65446 0.00044 0.01961 0.04314 0.06229 1.71675 D12 0.47127 -0.00201 -0.03972 -0.12034 -0.15951 0.31175 D13 -2.52542 0.00124 0.02790 0.02696 0.05417 -2.47124 D14 2.45464 -0.00226 -0.04805 -0.11561 -0.16302 2.29161 D15 -0.54204 0.00099 0.01956 0.03168 0.05066 -0.49138 D16 0.82345 0.00213 0.03266 -0.05017 -0.01759 0.80586 D17 2.92678 0.00168 0.03118 -0.04645 -0.01533 2.91146 D18 -1.31765 0.00157 0.02370 -0.03227 -0.00864 -1.32629 D19 2.98012 0.00175 0.02909 -0.05687 -0.02778 2.95234 D20 -1.19973 0.00131 0.02761 -0.05315 -0.02552 -1.22525 D21 0.83902 0.00119 0.02012 -0.03896 -0.01882 0.82019 D22 -1.23931 0.00048 0.02054 -0.04869 -0.02816 -1.26747 D23 0.86403 0.00004 0.01906 -0.04496 -0.02590 0.83812 D24 2.90278 -0.00008 0.01157 -0.03078 -0.01921 2.88357 D25 1.61235 0.00051 -0.01673 0.01825 0.00118 1.61353 D26 -0.52975 0.00057 -0.01997 0.02711 0.00690 -0.52285 D27 -2.59276 0.00092 -0.01686 0.02579 0.00872 -2.58404 D28 -0.55008 -0.00150 -0.02100 0.02627 0.00526 -0.54482 D29 -2.69218 -0.00144 -0.02423 0.03512 0.01098 -2.68119 D30 1.52800 -0.00109 -0.02113 0.03381 0.01279 1.54080 D31 -2.61002 -0.00010 -0.01508 0.01324 -0.00196 -2.61198 D32 1.53107 -0.00005 -0.01831 0.02209 0.00377 1.53484 D33 -0.53194 0.00030 -0.01520 0.02077 0.00558 -0.52636 D34 -2.64885 -0.00065 -0.01114 0.01989 0.00893 -2.63992 D35 -0.46819 -0.00024 -0.00305 0.01769 0.01462 -0.45357 D36 1.67930 -0.00071 -0.01498 0.02140 0.00655 1.68585 D37 -0.50832 -0.00023 -0.01001 0.01881 0.00891 -0.49941 D38 1.67235 0.00018 -0.00193 0.01661 0.01459 1.68694 D39 -2.46335 -0.00029 -0.01385 0.02032 0.00652 -2.45682 D40 1.51291 -0.00009 -0.01329 0.02197 0.00881 1.52172 D41 -2.58961 0.00032 -0.00520 0.01977 0.01450 -2.57512 D42 -0.44213 -0.00015 -0.01712 0.02348 0.00643 -0.43570 D43 -0.58099 0.00028 0.00434 0.00142 0.00585 -0.57513 D44 -2.70466 0.00031 0.00599 -0.00165 0.00437 -2.70030 D45 1.54499 0.00039 0.00647 0.00415 0.01066 1.55565 D46 -2.74125 -0.00024 0.00140 0.00031 0.00183 -2.73942 D47 1.41826 -0.00021 0.00305 -0.00276 0.00034 1.41860 D48 -0.61527 -0.00014 0.00353 0.00305 0.00663 -0.60864 D49 1.52997 0.00018 0.00634 0.00659 0.01297 1.54294 D50 -0.59370 0.00021 0.00799 0.00352 0.01148 -0.58222 D51 -2.62723 0.00028 0.00847 0.00932 0.01777 -2.60946 D52 -3.06664 -0.00051 -0.02677 0.05633 0.02965 -3.03700 D53 1.07205 0.00015 -0.02250 0.05265 0.03013 1.10219 D54 -1.14524 0.00001 -0.01969 0.04564 0.02591 -1.11934 D55 1.16221 -0.00015 -0.02730 0.04903 0.02180 1.18401 D56 -0.98228 0.00051 -0.02304 0.04535 0.02229 -0.95999 D57 3.08361 0.00037 -0.02022 0.03834 0.01806 3.10167 D58 -0.93911 -0.00052 -0.02535 0.04435 0.01907 -0.92004 D59 -3.08360 0.00014 -0.02109 0.04067 0.01956 -3.06404 D60 0.98229 0.00000 -0.01827 0.03366 0.01533 0.99762 D61 3.12006 -0.00062 -0.00966 0.00885 -0.00088 3.11917 D62 -0.98513 -0.00012 -0.00858 0.00258 -0.00603 -0.99116 D63 1.27508 0.00005 -0.00450 -0.00438 -0.00880 1.26628 D64 1.01542 -0.00043 -0.00594 0.00668 0.00067 1.01610 D65 -3.08976 0.00006 -0.00486 0.00040 -0.00448 -3.09423 D66 -0.82955 0.00023 -0.00078 -0.00655 -0.00724 -0.83680 D67 -1.09976 -0.00028 -0.00688 0.00939 0.00244 -1.09731 D68 1.07825 0.00021 -0.00580 0.00311 -0.00271 1.07554 D69 -2.94473 0.00038 -0.00172 -0.00385 -0.00548 -2.95021 D70 1.94472 -0.00085 0.00021 0.00826 0.00826 1.95298 D71 -0.85607 -0.00102 -0.01187 0.03734 0.02546 -0.83061 D72 -0.15864 -0.00202 -0.00680 0.02383 0.01689 -0.14174 D73 -2.95943 -0.00218 -0.01888 0.05290 0.03409 -2.92534 D74 -2.32383 -0.00181 -0.00697 0.01919 0.01208 -2.31175 D75 1.15856 -0.00198 -0.01905 0.04827 0.02928 1.18784 D76 3.06924 0.00318 0.07626 0.14437 0.22060 -2.99334 D77 0.87190 0.00231 0.06645 0.14938 0.21589 1.08780 D78 -1.17551 0.00331 0.07950 0.14553 0.22505 -0.95046 D79 -0.21576 0.00051 0.01091 -0.00264 0.00841 -0.20735 D80 -2.41310 -0.00036 0.00111 0.00238 0.00370 -2.40939 D81 1.82267 0.00064 0.01416 -0.00147 0.01286 1.83553 D82 1.06779 0.00015 -0.00496 -0.01961 -0.02451 1.04327 D83 -1.14980 -0.00006 -0.01677 -0.00049 -0.01720 -1.16700 D84 3.10193 -0.00030 -0.01384 -0.00335 -0.01712 3.08482 D85 -2.97296 0.00097 0.00247 -0.03038 -0.02758 -3.00054 D86 1.09263 0.00075 -0.00933 -0.01126 -0.02027 1.07237 D87 -0.93882 0.00051 -0.00640 -0.01412 -0.02019 -0.95900 D88 -1.05178 0.00020 -0.00121 -0.02531 -0.02644 -1.07822 D89 3.01381 -0.00001 -0.01302 -0.00619 -0.01912 2.99469 D90 0.98236 -0.00025 -0.01009 -0.00905 -0.01904 0.96332 D91 1.15236 0.00012 0.02720 -0.05081 -0.02343 1.12892 D92 -0.91371 -0.00010 0.02541 -0.05282 -0.02723 -0.94093 D93 -3.05222 0.00023 0.02706 -0.05081 -0.02357 -3.07579 D94 -0.97227 -0.00036 0.02389 -0.04097 -0.01735 -0.98962 D95 -3.03833 -0.00058 0.02211 -0.04298 -0.02114 -3.05947 D96 1.10634 -0.00025 0.02375 -0.04097 -0.01749 1.08886 D97 -2.98877 0.00040 0.02620 -0.04810 -0.02181 -3.01058 D98 1.22836 0.00018 0.02442 -0.05010 -0.02560 1.20275 D99 -0.91015 0.00051 0.02606 -0.04809 -0.02195 -0.93210 D100 1.08997 -0.00003 0.00510 -0.02246 -0.01740 1.07257 D101 -1.02879 0.00006 -0.00129 -0.02241 -0.02369 -1.05248 D102 -3.05931 0.00055 0.00281 -0.00821 -0.00547 -3.06478 D103 -3.06722 -0.00044 0.00339 -0.02374 -0.02033 -3.08755 D104 1.09721 -0.00036 -0.00299 -0.02369 -0.02662 1.07059 D105 -0.93332 0.00014 0.00111 -0.00949 -0.00841 -0.94172 D106 -1.05157 -0.00028 0.00307 -0.02258 -0.01951 -1.07109 D107 3.11285 -0.00019 -0.00331 -0.02253 -0.02580 3.08705 D108 1.08233 0.00030 0.00079 -0.00833 -0.00758 1.07475 D109 -0.46532 -0.00050 -0.01328 0.01635 0.00309 -0.46223 D110 1.68182 -0.00034 -0.01084 0.00956 -0.00143 1.68039 D111 -2.61807 0.00089 -0.00585 0.02164 0.01601 -2.60205 D112 1.64677 -0.00051 -0.00885 0.01340 0.00452 1.65129 D113 -2.48928 -0.00034 -0.00641 0.00661 0.00000 -2.48928 D114 -0.50598 0.00088 -0.00142 0.01870 0.01745 -0.48853 D115 -2.62146 -0.00028 -0.01077 0.01900 0.00823 -2.61323 D116 -0.47433 -0.00012 -0.00833 0.01221 0.00371 -0.47061 D117 1.50897 0.00111 -0.00334 0.02429 0.02116 1.53013 D118 -0.57286 0.00027 0.01510 -0.00152 0.01372 -0.55914 D119 1.65858 0.00052 0.02589 -0.00724 0.01854 1.67712 D120 -2.59467 0.00043 0.02597 -0.02219 0.00393 -2.59074 D121 -2.70674 -0.00030 0.01723 -0.00944 0.00810 -2.69864 D122 -0.47530 -0.00006 0.02802 -0.01516 0.01293 -0.46237 D123 1.55464 -0.00014 0.02810 -0.03012 -0.00169 1.55295 D124 1.55246 -0.00013 0.00589 0.01123 0.01700 1.56946 D125 -2.49928 0.00011 0.01669 0.00551 0.02182 -2.47746 D126 -0.46934 0.00002 0.01676 -0.00944 0.00721 -0.46214 D127 1.43349 0.00070 0.03898 -0.02885 0.01025 1.44374 D128 -2.68210 0.00130 0.03737 -0.02125 0.01604 -2.66606 D129 -0.59004 -0.00019 0.04207 -0.04994 -0.00802 -0.59805 D130 -1.84986 -0.00040 -0.04799 0.05769 0.00952 -1.84034 D131 2.26697 -0.00016 -0.04070 0.04769 0.00714 2.27411 D132 0.18282 0.00055 -0.05004 0.07572 0.02583 0.20865 D133 -0.91191 -0.00043 0.01126 -0.00872 0.00310 -0.90882 D134 -3.00038 -0.00053 0.01210 -0.01030 0.00195 -2.99843 D135 1.25797 -0.00024 0.01687 -0.01677 0.00022 1.25819 D136 -3.11576 -0.00018 0.00073 -0.00545 -0.00407 -3.11982 D137 1.07896 -0.00028 0.00157 -0.00703 -0.00522 1.07375 D138 -0.94588 0.00001 0.00634 -0.01350 -0.00694 -0.95282 D139 1.12250 0.00000 0.00363 0.00350 0.00756 1.13006 D140 -0.96596 -0.00010 0.00447 0.00192 0.00641 -0.95955 D141 -2.99080 0.00019 0.00924 -0.00455 0.00468 -2.98612 D142 1.83881 -0.00155 -0.00995 0.01556 0.00538 1.84420 D143 -1.14009 -0.00061 -0.00852 0.03613 0.02757 -1.11251 D144 -2.38379 -0.00078 -0.01334 0.02717 0.01380 -2.36999 D145 0.92050 0.00015 -0.01191 0.04773 0.03599 0.95649 D146 -0.33154 -0.00104 -0.01603 0.02850 0.01251 -0.31903 D147 2.97275 -0.00011 -0.01460 0.04907 0.03470 3.00745 D148 -2.67840 0.00056 -0.00867 0.02984 0.02160 -2.65680 D149 0.05686 0.00035 0.00398 -0.00229 0.00201 0.05887 D150 0.29555 -0.00040 -0.01014 0.00847 -0.00148 0.29407 D151 3.03081 -0.00061 0.00251 -0.02366 -0.02107 3.00975 D152 0.54225 0.00001 -0.00471 -0.01653 -0.02108 0.52116 D153 -1.53518 0.00031 -0.00881 0.00012 -0.00868 -1.54386 D154 2.67570 0.00010 -0.00690 -0.01006 -0.01691 2.65879 D155 -2.25064 0.00024 -0.01717 0.01687 -0.00011 -2.25075 D156 1.95511 0.00054 -0.02127 0.03352 0.01230 1.96741 D157 -0.11719 0.00033 -0.01936 0.02333 0.00407 -0.11312 D158 0.02145 0.00085 0.01513 -0.00676 0.00828 0.02973 D159 2.15632 0.00051 0.01853 -0.01576 0.00267 2.15899 D160 -2.04372 0.00037 0.01689 -0.01854 -0.00177 -2.04549 D161 2.09457 0.00018 0.01791 -0.02317 -0.00524 2.08933 D162 -2.05375 -0.00016 0.02132 -0.03218 -0.01085 -2.06460 D163 0.02939 -0.00030 0.01967 -0.03496 -0.01529 0.01410 D164 -2.11224 0.00021 0.02119 -0.02863 -0.00743 -2.11966 D165 0.02263 -0.00013 0.02459 -0.03763 -0.01303 0.00960 D166 2.10577 -0.00027 0.02295 -0.04041 -0.01747 2.08830 D167 0.91363 -0.00020 -0.01811 -0.00087 -0.01880 0.89483 D168 -1.19871 -0.00035 -0.02001 -0.00002 -0.01986 -1.21858 D169 3.00938 -0.00020 -0.01898 0.00593 -0.01288 2.99650 D170 -0.86901 0.00036 -0.01833 0.05331 0.03505 -0.83396 D171 -2.92463 0.00001 -0.02313 0.05053 0.02742 -2.89720 D172 1.23133 0.00002 -0.01770 0.05031 0.03265 1.26398 D173 1.23605 0.00039 -0.01394 0.04436 0.03047 1.26653 D174 -0.81956 0.00005 -0.01875 0.04158 0.02285 -0.79671 D175 -2.94679 0.00006 -0.01331 0.04136 0.02807 -2.91872 D176 -2.91003 0.00010 -0.01952 0.04123 0.02177 -2.88826 D177 1.31754 -0.00024 -0.02433 0.03845 0.01415 1.33169 D178 -0.80969 -0.00023 -0.01889 0.03822 0.01937 -0.79032 D179 0.40399 -0.00067 0.04157 -0.07966 -0.03802 0.36596 D180 2.50656 -0.00032 0.04510 -0.07981 -0.03462 2.47194 D181 -1.70290 -0.00051 0.04451 -0.08776 -0.04317 -1.74607 Item Value Threshold Converged? Maximum Force 0.004630 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.327995 0.001800 NO RMS Displacement 0.044893 0.001200 NO Predicted change in Energy=-1.541438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.226128 1.921003 -1.492196 2 6 0 2.642846 1.642185 0.394788 3 6 0 3.670442 0.470535 0.534020 4 6 0 0.082997 0.802253 1.874860 5 6 0 3.714357 0.204004 -2.051129 6 6 0 4.933614 -1.434700 -0.645609 7 6 0 3.690002 -0.510072 -0.693913 8 6 0 1.303012 1.464623 -0.354837 9 6 0 -0.047721 1.180312 0.375693 10 6 0 -1.046279 -0.112706 2.391249 11 6 0 -2.377946 0.169054 1.697371 12 6 0 -2.307038 -0.083308 0.160370 13 6 0 -0.856667 0.087716 -0.420336 14 6 0 -0.122593 -1.294465 -0.528071 15 6 0 1.271066 -1.139752 -1.052164 16 6 0 2.395773 -1.236168 -0.331094 17 6 0 2.479955 -1.591950 1.143337 18 6 0 3.365236 -0.459520 1.733122 19 1 0 -0.953417 0.455673 -1.445748 20 6 0 -0.737070 2.576020 0.259826 21 16 0 -2.947125 -1.799391 -0.222527 22 6 0 -4.701676 -1.302351 -0.213201 23 6 0 -4.829975 -0.096434 -1.135282 24 16 0 -3.502414 1.101211 -0.713709 25 1 0 3.137291 2.440224 -0.166398 26 1 0 2.438515 2.034077 1.398853 27 1 0 4.648338 0.950214 0.662225 28 1 0 1.034926 0.315719 2.070413 29 1 0 0.092108 1.724096 2.467376 30 1 0 3.619861 -0.524023 -2.864350 31 1 0 4.673249 0.718679 -2.179699 32 1 0 2.921411 0.941647 -2.163081 33 1 0 4.914186 -2.123286 -1.496741 34 1 0 5.007614 -2.039509 0.259481 35 1 0 5.849237 -0.837540 -0.719254 36 1 0 -1.159309 0.024424 3.471921 37 1 0 -0.781892 -1.165616 2.249253 38 1 0 -2.661785 1.206561 1.890884 39 1 0 -3.173431 -0.438731 2.137695 40 1 0 -0.701816 -1.918241 -1.218219 41 1 0 -0.123706 -1.805708 0.434009 42 1 0 1.338662 -0.755861 -2.067773 43 1 0 2.962052 -2.567022 1.271421 44 1 0 1.507966 -1.665445 1.633461 45 1 0 2.874752 0.074539 2.550499 46 1 0 4.295503 -0.862280 2.143402 47 1 0 -0.091701 3.342271 0.704660 48 1 0 -1.687288 2.620324 0.791203 49 1 0 -0.903817 2.840909 -0.786419 50 1 0 -5.017780 -1.058471 0.805024 51 1 0 -5.288996 -2.152540 -0.571003 52 1 0 -5.788838 0.411961 -0.998180 53 1 0 -4.732292 -0.395850 -2.181552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4907804 0.1498446 0.1441454 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2534.7659136356 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2534.6849025784 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.37D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.012935 -0.000578 0.000477 Ang= -1.48 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 25930800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2915 215. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 2060 1249. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.87135307 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0066 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001939905 0.001285326 0.007870438 2 6 0.002487646 0.004060805 0.000533733 3 6 -0.001472837 0.000529486 -0.001695771 4 6 -0.000460411 0.000798362 0.000751103 5 6 0.001713804 0.000467754 0.000098340 6 6 -0.000573419 -0.000824920 -0.000391195 7 6 -0.000313345 0.002903182 -0.000023854 8 6 -0.006975237 -0.009029592 -0.013839778 9 6 0.002437698 0.000291233 0.002820997 10 6 -0.000034807 0.000553972 0.000498079 11 6 -0.000269788 0.000114407 -0.000866461 12 6 -0.000608795 -0.002329999 0.000836393 13 6 0.000681404 0.001209433 -0.000388481 14 6 0.001330566 0.002562516 0.000507978 15 6 -0.000167396 -0.001875171 -0.002339276 16 6 -0.000702431 -0.002378783 -0.002672572 17 6 0.000540715 0.001506347 0.001447438 18 6 -0.000469771 0.003291107 0.000300162 19 1 -0.000893363 0.000172297 -0.000594266 20 6 -0.000074802 -0.001137258 0.000366011 21 16 0.000114205 -0.002260947 0.001541425 22 6 -0.001059477 -0.000164874 -0.000243917 23 6 0.000824599 -0.001579999 0.000309591 24 16 -0.000714697 -0.000127067 -0.000800709 25 1 -0.000224997 -0.001007294 0.000370690 26 1 0.001179610 -0.000347782 0.000456019 27 1 0.000489611 0.000287622 0.000545181 28 1 0.000251982 -0.001083994 0.000034224 29 1 0.000532633 0.000117555 -0.000350605 30 1 0.000229848 0.000886235 0.000073978 31 1 -0.000285725 0.000325741 0.000469218 32 1 0.001175809 0.002943050 0.000366947 33 1 -0.000039315 -0.000297718 -0.000064213 34 1 -0.001468102 -0.000901030 0.000402455 35 1 0.000033575 -0.000218671 0.000031071 36 1 0.000208355 -0.000259695 0.000167861 37 1 -0.000165210 -0.000110374 0.000524622 38 1 0.000906953 -0.000035727 -0.000697061 39 1 0.001185727 -0.000115674 0.000315325 40 1 -0.000820729 0.000206589 -0.001471904 41 1 0.000081557 0.000422576 0.000345795 42 1 -0.000419235 0.000138293 0.000884890 43 1 0.000034785 0.000217037 0.000670284 44 1 0.001187545 0.000392805 0.000056632 45 1 -0.000296427 0.000695581 -0.000279169 46 1 0.000251876 0.000057566 0.000234414 47 1 0.000303916 0.000119479 0.000353168 48 1 -0.000773333 -0.000005830 0.001081662 49 1 -0.001011673 0.000120890 0.000836089 50 1 0.000018519 -0.000707231 -0.000027528 51 1 0.000175697 0.000130452 -0.000048914 52 1 0.000068806 -0.000079933 0.000372424 53 1 -0.000092027 0.000071864 0.000321037 ------------------------------------------------------------------- Cartesian Forces: Max 0.013839778 RMS 0.001864621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005762644 RMS 0.001372309 Search for a local minimum. Step number 8 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 5 4 7 8 6 DE= 2.19D-03 DEPred=-1.54D-03 R=-1.42D+00 Trust test=-1.42D+00 RLast= 5.79D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76250. Iteration 1 RMS(Cart)= 0.04284229 RMS(Int)= 0.00077766 Iteration 2 RMS(Cart)= 0.00131227 RMS(Int)= 0.00005410 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00005410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32043 -0.00159 -0.00569 0.00000 -0.00569 2.31474 R2 2.95674 0.00492 0.01383 0.00000 0.01384 2.97058 R3 2.92060 0.00541 0.00319 0.00000 0.00320 2.92380 R4 2.06687 -0.00060 -0.00020 0.00000 -0.00020 2.06667 R5 2.07309 -0.00110 -0.00257 0.00000 -0.00257 2.07051 R6 2.96981 0.00047 -0.00051 0.00000 -0.00049 2.96932 R7 2.92511 0.00068 0.00938 0.00000 0.00939 2.93450 R8 2.07251 -0.00027 -0.00092 0.00000 -0.00092 2.07159 R9 2.93213 -0.00030 -0.00217 0.00000 -0.00217 2.92997 R10 2.91476 0.00072 0.00469 0.00000 0.00469 2.91945 R11 2.05375 -0.00110 -0.00109 0.00000 -0.00109 2.05266 R12 2.07091 -0.00009 0.00020 0.00000 0.00020 2.07111 R13 2.89846 0.00119 -0.00074 0.00000 -0.00074 2.89771 R14 2.07033 0.00035 0.00037 0.00000 0.00037 2.07070 R15 2.07086 -0.00016 -0.00024 0.00000 -0.00024 2.07063 R16 2.05747 -0.00277 -0.00120 0.00000 -0.00120 2.05627 R17 2.92989 -0.00215 -0.00144 0.00000 -0.00144 2.92845 R18 2.06919 -0.00012 -0.00092 0.00000 -0.00092 2.06827 R19 2.06184 0.00115 0.00070 0.00000 0.00070 2.06254 R20 2.07043 -0.00016 -0.00022 0.00000 -0.00022 2.07021 R21 2.88694 0.00061 0.00066 0.00000 0.00063 2.88757 R22 2.95123 0.00292 -0.00445 0.00000 -0.00444 2.94679 R23 2.97704 -0.00014 -0.00046 0.00000 -0.00044 2.97660 R24 2.94981 -0.00120 0.00192 0.00000 0.00192 2.95173 R25 2.88713 0.00072 0.00270 0.00000 0.00271 2.88984 R26 2.06960 -0.00017 -0.00063 0.00000 -0.00063 2.06898 R27 2.06896 0.00033 0.00218 0.00000 0.00218 2.07113 R28 2.94645 -0.00173 -0.00454 0.00000 -0.00455 2.94190 R29 2.06528 0.00035 0.00022 0.00000 0.00022 2.06550 R30 2.06671 -0.00011 -0.00081 0.00000 -0.00081 2.06590 R31 2.96996 0.00576 0.01810 0.00000 0.01809 2.98805 R32 3.53599 0.00150 0.01459 0.00000 0.01459 3.55058 R33 3.58352 0.00109 0.00494 0.00000 0.00497 3.58850 R34 2.96446 0.00299 0.00280 0.00000 0.00280 2.96726 R35 2.06683 -0.00064 -0.00393 0.00000 -0.00393 2.06290 R36 2.82885 0.00184 0.00544 0.00000 0.00543 2.83428 R37 2.07087 -0.00160 -0.00403 0.00000 -0.00403 2.06683 R38 2.05882 0.00018 0.00363 0.00000 0.00363 2.06245 R39 2.53125 0.00256 -0.00135 0.00000 -0.00136 2.52989 R40 2.05573 -0.00076 -0.00284 0.00000 -0.00284 2.05289 R41 2.87065 -0.00039 0.00030 0.00000 0.00028 2.87093 R42 2.93606 0.00088 0.01256 0.00000 0.01255 2.94861 R43 2.06974 0.00062 0.00138 0.00000 0.00138 2.07112 R44 2.06178 -0.00081 -0.00251 0.00000 -0.00251 2.05928 R45 2.06482 -0.00011 0.00080 0.00000 0.00080 2.06562 R46 2.06659 -0.00002 -0.00123 0.00000 -0.00123 2.06536 R47 2.07140 -0.00039 -0.00081 0.00000 -0.00081 2.07059 R48 2.05905 0.00069 -0.00017 0.00000 -0.00017 2.05888 R49 2.06370 -0.00118 -0.00250 0.00000 -0.00250 2.06120 R50 3.44614 0.00089 0.00284 0.00000 0.00281 3.44895 R51 2.87892 0.00015 0.00048 0.00000 0.00046 2.87938 R52 2.06679 0.00023 0.00128 0.00000 0.00128 2.06808 R53 2.06645 -0.00001 0.00092 0.00000 0.00092 2.06738 R54 3.47139 0.00125 -0.00385 0.00000 -0.00383 3.46756 R55 2.06723 0.00002 0.00073 0.00000 0.00073 2.06795 R56 2.06480 -0.00003 0.00074 0.00000 0.00074 2.06554 A1 2.12526 0.00217 0.01270 0.00000 0.01278 2.13804 A2 1.87039 0.00040 0.00796 0.00000 0.00795 1.87834 A3 1.88429 -0.00036 -0.01084 0.00000 -0.01087 1.87342 A4 1.79966 -0.00002 -0.00344 0.00000 -0.00341 1.79624 A5 1.90022 -0.00237 -0.00390 0.00000 -0.00395 1.89627 A6 1.86833 0.00012 -0.00346 0.00000 -0.00345 1.86487 A7 1.98875 0.00195 0.01320 0.00000 0.01321 2.00196 A8 1.97075 -0.00139 0.00678 0.00000 0.00670 1.97745 A9 1.84262 0.00172 -0.00065 0.00000 -0.00063 1.84198 A10 1.80578 -0.00051 -0.01776 0.00000 -0.01769 1.78809 A11 1.93173 -0.00163 -0.00283 0.00000 -0.00287 1.92886 A12 1.92629 -0.00030 0.00110 0.00000 0.00113 1.92741 A13 1.98923 -0.00005 -0.00829 0.00000 -0.00827 1.98095 A14 1.93555 -0.00009 0.00222 0.00000 0.00220 1.93776 A15 1.89456 -0.00027 -0.00228 0.00000 -0.00229 1.89228 A16 1.89177 0.00085 0.00436 0.00000 0.00436 1.89613 A17 1.90082 -0.00051 0.00748 0.00000 0.00747 1.90829 A18 1.84628 0.00005 -0.00302 0.00000 -0.00301 1.84327 A19 1.92419 -0.00052 0.00255 0.00000 0.00255 1.92674 A20 1.91385 -0.00130 -0.00875 0.00000 -0.00875 1.90510 A21 1.97669 0.00271 0.00096 0.00000 0.00096 1.97765 A22 1.87599 0.00003 -0.00129 0.00000 -0.00129 1.87470 A23 1.88712 -0.00055 0.00554 0.00000 0.00554 1.89266 A24 1.88285 -0.00048 0.00093 0.00000 0.00093 1.88378 A25 1.91408 0.00001 -0.00527 0.00000 -0.00527 1.90881 A26 1.99415 -0.00189 -0.00302 0.00000 -0.00302 1.99114 A27 1.92111 0.00019 0.00242 0.00000 0.00242 1.92352 A28 1.87278 0.00088 0.00211 0.00000 0.00211 1.87490 A29 1.88109 0.00017 0.00202 0.00000 0.00202 1.88310 A30 1.87675 0.00075 0.00212 0.00000 0.00212 1.87887 A31 1.98351 0.00238 0.00961 0.00000 0.00960 1.99311 A32 1.93666 -0.00071 -0.00597 0.00000 -0.00599 1.93067 A33 1.67142 -0.00095 -0.00340 0.00000 -0.00330 1.66813 A34 1.86761 -0.00185 -0.00444 0.00000 -0.00443 1.86318 A35 2.03183 0.00043 0.01320 0.00000 0.01319 2.04502 A36 1.96999 0.00093 -0.00939 0.00000 -0.00941 1.96058 A37 2.04974 0.00100 0.01231 0.00000 0.01266 2.06240 A38 2.03396 -0.00496 -0.00496 0.00000 -0.00457 2.02940 A39 2.14579 0.00550 0.01447 0.00000 0.01473 2.16051 A40 2.00805 0.00062 0.00864 0.00000 0.00861 2.01666 A41 1.94173 0.00090 0.00272 0.00000 0.00273 1.94446 A42 1.90369 -0.00128 -0.00276 0.00000 -0.00275 1.90095 A43 1.91136 -0.00091 -0.00313 0.00000 -0.00309 1.90827 A44 1.75631 0.00138 -0.00034 0.00000 -0.00034 1.75597 A45 1.93461 -0.00077 -0.00610 0.00000 -0.00611 1.92851 A46 1.95703 -0.00163 -0.00332 0.00000 -0.00332 1.95371 A47 1.90884 0.00005 0.00328 0.00000 0.00329 1.91212 A48 1.92864 0.00137 0.00269 0.00000 0.00269 1.93133 A49 1.91251 0.00010 -0.00246 0.00000 -0.00247 1.91003 A50 1.90597 0.00051 -0.00061 0.00000 -0.00060 1.90537 A51 1.84763 -0.00032 0.00059 0.00000 0.00059 1.84823 A52 1.95866 0.00180 -0.00057 0.00000 -0.00056 1.95810 A53 1.89761 -0.00059 0.00314 0.00000 0.00314 1.90075 A54 1.92692 0.00044 0.00878 0.00000 0.00878 1.93570 A55 1.91772 -0.00048 0.00068 0.00000 0.00067 1.91839 A56 1.91773 -0.00188 -0.01372 0.00000 -0.01372 1.90401 A57 1.84146 0.00064 0.00195 0.00000 0.00197 1.84343 A58 1.96989 -0.00129 -0.00757 0.00000 -0.00754 1.96235 A59 1.91198 -0.00129 -0.00903 0.00000 -0.00908 1.90289 A60 1.90139 0.00021 -0.01296 0.00000 -0.01300 1.88839 A61 1.91758 0.00341 0.01405 0.00000 0.01403 1.93162 A62 1.92138 0.00009 0.01210 0.00000 0.01209 1.93347 A63 1.83684 -0.00113 0.00353 0.00000 0.00372 1.84056 A64 1.94190 -0.00193 -0.00596 0.00000 -0.00596 1.93593 A65 1.98831 -0.00174 -0.00077 0.00000 -0.00073 1.98758 A66 1.86067 0.00053 -0.01167 0.00000 -0.01166 1.84901 A67 1.94049 0.00427 0.01832 0.00000 0.01830 1.95879 A68 1.87695 -0.00109 -0.00525 0.00000 -0.00520 1.87174 A69 1.84775 -0.00012 0.00368 0.00000 0.00367 1.85143 A70 1.94834 0.00347 0.00473 0.00000 0.00476 1.95309 A71 1.87281 -0.00097 -0.01198 0.00000 -0.01199 1.86082 A72 1.93085 -0.00091 0.00686 0.00000 0.00686 1.93772 A73 1.90755 -0.00123 0.00245 0.00000 0.00243 1.90998 A74 1.93758 -0.00104 0.00009 0.00000 0.00012 1.93769 A75 1.86345 0.00053 -0.00304 0.00000 -0.00304 1.86040 A76 2.19667 0.00168 0.00569 0.00000 0.00577 2.20244 A77 2.00554 -0.00072 -0.00100 0.00000 -0.00102 2.00452 A78 2.06667 -0.00081 -0.00240 0.00000 -0.00242 2.06425 A79 2.15230 0.00031 0.01636 0.00000 0.01634 2.16863 A80 1.87013 -0.00055 -0.01254 0.00000 -0.01246 1.85767 A81 2.19677 0.00068 0.00568 0.00000 0.00576 2.20253 A82 1.80217 0.00011 -0.00273 0.00000 -0.00271 1.79946 A83 1.92453 -0.00031 0.00887 0.00000 0.00888 1.93341 A84 1.98496 -0.00036 -0.01599 0.00000 -0.01599 1.96897 A85 1.93231 0.00051 0.00989 0.00000 0.00991 1.94221 A86 1.96729 0.00021 0.00393 0.00000 0.00393 1.97122 A87 1.85421 -0.00014 -0.00317 0.00000 -0.00317 1.85104 A88 1.82991 -0.00085 -0.00523 0.00000 -0.00517 1.82474 A89 1.95447 -0.00002 0.00655 0.00000 0.00654 1.96101 A90 1.92217 0.00052 -0.00559 0.00000 -0.00560 1.91657 A91 1.96540 0.00017 0.00638 0.00000 0.00634 1.97174 A92 1.93764 0.00049 -0.00013 0.00000 -0.00011 1.93753 A93 1.85585 -0.00026 -0.00215 0.00000 -0.00215 1.85371 A94 1.91230 0.00008 0.00227 0.00000 0.00227 1.91457 A95 1.96631 -0.00158 -0.00559 0.00000 -0.00559 1.96071 A96 1.93416 -0.00004 -0.00027 0.00000 -0.00027 1.93389 A97 1.86201 0.00066 0.00096 0.00000 0.00096 1.86297 A98 1.88508 0.00030 -0.00107 0.00000 -0.00107 1.88400 A99 1.90096 0.00068 0.00390 0.00000 0.00390 1.90486 A100 1.64899 0.00069 0.00517 0.00000 0.00543 1.65442 A101 1.86887 0.00022 -0.00578 0.00000 -0.00566 1.86321 A102 1.92156 0.00045 0.01046 0.00000 0.01044 1.93200 A103 1.87881 -0.00021 -0.00426 0.00000 -0.00431 1.87450 A104 1.94189 -0.00028 -0.00089 0.00000 -0.00087 1.94102 A105 1.95212 -0.00026 -0.00011 0.00000 -0.00018 1.95195 A106 1.89944 0.00010 0.00065 0.00000 0.00066 1.90010 A107 1.89263 -0.00089 -0.01188 0.00000 -0.01163 1.88101 A108 1.94533 -0.00033 0.00527 0.00000 0.00521 1.95054 A109 1.93384 0.00021 -0.00528 0.00000 -0.00534 1.92850 A110 1.87727 0.00064 0.00339 0.00000 0.00329 1.88056 A111 1.91113 0.00038 0.01074 0.00000 0.01069 1.92182 A112 1.90258 0.00001 -0.00180 0.00000 -0.00177 1.90080 A113 1.72551 0.00113 -0.00002 0.00000 0.00047 1.72597 D1 0.57139 0.00204 0.00844 0.00000 0.00848 0.57986 D2 -1.48228 0.00233 0.01731 0.00000 0.01730 -1.46498 D3 2.69481 0.00237 0.01246 0.00000 0.01246 2.70727 D4 -1.48935 0.00025 -0.00280 0.00000 -0.00276 -1.49211 D5 2.74017 0.00054 0.00607 0.00000 0.00607 2.74624 D6 0.63408 0.00058 0.00122 0.00000 0.00122 0.63530 D7 2.78664 0.00009 0.00262 0.00000 0.00265 2.78929 D8 0.73297 0.00038 0.01149 0.00000 0.01148 0.74445 D9 -1.37313 0.00042 0.00663 0.00000 0.00664 -1.36649 D10 -1.78344 0.00103 0.05943 0.00000 0.05935 -1.72409 D11 1.71675 -0.00286 -0.02462 0.00000 -0.02454 1.69221 D12 0.31175 0.00290 0.07529 0.00000 0.07523 0.38698 D13 -2.47124 -0.00099 -0.00875 0.00000 -0.00866 -2.47990 D14 2.29161 0.00207 0.06824 0.00000 0.06816 2.35977 D15 -0.49138 -0.00182 -0.01581 0.00000 -0.01572 -0.50711 D16 0.80586 0.00433 0.05152 0.00000 0.05152 0.85738 D17 2.91146 0.00308 0.04807 0.00000 0.04807 2.95953 D18 -1.32629 0.00344 0.03424 0.00000 0.03423 -1.29206 D19 2.95234 0.00338 0.05512 0.00000 0.05513 3.00747 D20 -1.22525 0.00213 0.05167 0.00000 0.05168 -1.17357 D21 0.82019 0.00249 0.03784 0.00000 0.03784 0.85803 D22 -1.26747 0.00196 0.04544 0.00000 0.04543 -1.22203 D23 0.83812 0.00072 0.04199 0.00000 0.04199 0.88011 D24 2.88357 0.00107 0.02815 0.00000 0.02815 2.91171 D25 1.61353 -0.00066 -0.02043 0.00000 -0.02043 1.59310 D26 -0.52285 -0.00031 -0.02856 0.00000 -0.02855 -0.55140 D27 -2.58404 -0.00030 -0.02632 0.00000 -0.02631 -2.61035 D28 -0.54482 -0.00191 -0.02851 0.00000 -0.02856 -0.57339 D29 -2.68119 -0.00156 -0.03665 0.00000 -0.03668 -2.71788 D30 1.54080 -0.00155 -0.03441 0.00000 -0.03444 1.50636 D31 -2.61198 0.00042 -0.01610 0.00000 -0.01612 -2.62810 D32 1.53484 0.00077 -0.02423 0.00000 -0.02424 1.51059 D33 -0.52636 0.00077 -0.02199 0.00000 -0.02200 -0.54836 D34 -2.63992 -0.00106 -0.01981 0.00000 -0.01983 -2.65975 D35 -0.45357 -0.00103 -0.01471 0.00000 -0.01471 -0.46828 D36 1.68585 -0.00229 -0.02247 0.00000 -0.02248 1.66337 D37 -0.49941 -0.00004 -0.01848 0.00000 -0.01849 -0.51790 D38 1.68694 -0.00002 -0.01338 0.00000 -0.01337 1.67357 D39 -2.45682 -0.00128 -0.02114 0.00000 -0.02114 -2.47796 D40 1.52172 -0.00019 -0.02222 0.00000 -0.02224 1.49948 D41 -2.57512 -0.00016 -0.01712 0.00000 -0.01712 -2.59223 D42 -0.43570 -0.00142 -0.02488 0.00000 -0.02488 -0.46058 D43 -0.57513 -0.00019 0.00061 0.00000 0.00059 -0.57454 D44 -2.70030 0.00073 0.00366 0.00000 0.00365 -2.69665 D45 1.55565 0.00030 -0.00057 0.00000 -0.00058 1.55507 D46 -2.73942 -0.00069 0.00024 0.00000 0.00023 -2.73920 D47 1.41860 0.00023 0.00330 0.00000 0.00329 1.42189 D48 -0.60864 -0.00019 -0.00093 0.00000 -0.00094 -0.60958 D49 1.54294 -0.00093 -0.00249 0.00000 -0.00249 1.54045 D50 -0.58222 -0.00001 0.00057 0.00000 0.00057 -0.58165 D51 -2.60946 -0.00044 -0.00367 0.00000 -0.00366 -2.61312 D52 -3.03700 -0.00115 -0.05384 0.00000 -0.05385 -3.09085 D53 1.10219 -0.00047 -0.04923 0.00000 -0.04923 1.05295 D54 -1.11934 -0.00047 -0.04273 0.00000 -0.04272 -1.16205 D55 1.18401 -0.00009 -0.04848 0.00000 -0.04849 1.13553 D56 -0.95999 0.00060 -0.04387 0.00000 -0.04387 -1.00386 D57 3.10167 0.00060 -0.03737 0.00000 -0.03736 3.06432 D58 -0.92004 -0.00036 -0.04412 0.00000 -0.04413 -0.96418 D59 -3.06404 0.00033 -0.03952 0.00000 -0.03952 -3.10356 D60 0.99762 0.00033 -0.03301 0.00000 -0.03300 0.96462 D61 3.11917 -0.00098 -0.01060 0.00000 -0.01058 3.10860 D62 -0.99116 0.00029 -0.00541 0.00000 -0.00541 -0.99657 D63 1.26628 0.00007 0.00146 0.00000 0.00143 1.26771 D64 1.01610 -0.00085 -0.00745 0.00000 -0.00742 1.00868 D65 -3.09423 0.00042 -0.00226 0.00000 -0.00226 -3.09649 D66 -0.83680 0.00020 0.00461 0.00000 0.00459 -0.83221 D67 -1.09731 -0.00065 -0.00989 0.00000 -0.00987 -1.10718 D68 1.07554 0.00062 -0.00470 0.00000 -0.00470 1.07084 D69 -2.95021 0.00040 0.00217 0.00000 0.00214 -2.94807 D70 1.95298 -0.00089 -0.00605 0.00000 -0.00603 1.94695 D71 -0.83061 -0.00219 -0.03326 0.00000 -0.03327 -0.86388 D72 -0.14174 -0.00330 -0.02081 0.00000 -0.02080 -0.16254 D73 -2.92534 -0.00459 -0.04803 0.00000 -0.04803 -2.97337 D74 -2.31175 -0.00190 -0.01734 0.00000 -0.01734 -2.32909 D75 1.18784 -0.00319 -0.04455 0.00000 -0.04457 1.14327 D76 -2.99334 -0.00301 -0.07923 0.00000 -0.07928 -3.07262 D77 1.08780 -0.00395 -0.08708 0.00000 -0.08714 1.00066 D78 -0.95046 -0.00341 -0.07884 0.00000 -0.07888 -1.02935 D79 -0.20735 0.00196 0.00632 0.00000 0.00635 -0.20100 D80 -2.40939 0.00102 -0.00153 0.00000 -0.00151 -2.41090 D81 1.83553 0.00157 0.00671 0.00000 0.00674 1.84227 D82 1.04327 0.00130 0.01290 0.00000 0.01290 1.05618 D83 -1.16700 -0.00149 -0.00645 0.00000 -0.00646 -1.17346 D84 3.08482 -0.00072 -0.00309 0.00000 -0.00311 3.08171 D85 -3.00054 0.00209 0.02392 0.00000 0.02392 -2.97663 D86 1.07237 -0.00070 0.00456 0.00000 0.00456 1.07692 D87 -0.95900 0.00007 0.00792 0.00000 0.00791 -0.95109 D88 -1.07822 0.00285 0.01874 0.00000 0.01874 -1.05948 D89 2.99469 0.00006 -0.00061 0.00000 -0.00062 2.99407 D90 0.96332 0.00083 0.00275 0.00000 0.00273 0.96606 D91 1.12892 0.00040 0.04960 0.00000 0.04959 1.17852 D92 -0.94093 0.00052 0.05041 0.00000 0.05041 -0.89053 D93 -3.07579 0.00079 0.04954 0.00000 0.04954 -3.02625 D94 -0.98962 -0.00047 0.04110 0.00000 0.04112 -0.94850 D95 -3.05947 -0.00035 0.04191 0.00000 0.04193 -3.01754 D96 1.08886 -0.00008 0.04104 0.00000 0.04106 1.12992 D97 -3.01058 0.00015 0.04720 0.00000 0.04718 -2.96339 D98 1.20275 0.00027 0.04801 0.00000 0.04800 1.25075 D99 -0.93210 0.00055 0.04714 0.00000 0.04713 -0.88497 D100 1.07257 0.00145 0.01922 0.00000 0.01921 1.09178 D101 -1.05248 0.00128 0.01656 0.00000 0.01656 -1.03592 D102 -3.06478 0.00062 0.00745 0.00000 0.00746 -3.05732 D103 -3.08755 0.00049 0.01946 0.00000 0.01946 -3.06810 D104 1.07059 0.00033 0.01681 0.00000 0.01680 1.08739 D105 -0.94172 -0.00034 0.00770 0.00000 0.00770 -0.93402 D106 -1.07109 0.00045 0.01846 0.00000 0.01846 -1.05263 D107 3.08705 0.00029 0.01581 0.00000 0.01580 3.10286 D108 1.07475 -0.00038 0.00670 0.00000 0.00671 1.08145 D109 -0.46223 -0.00072 -0.01785 0.00000 -0.01786 -0.48009 D110 1.68039 0.00183 -0.01156 0.00000 -0.01161 1.66877 D111 -2.60205 -0.00011 -0.01903 0.00000 -0.01898 -2.62103 D112 1.65129 -0.00060 -0.01377 0.00000 -0.01378 1.63751 D113 -2.48928 0.00195 -0.00748 0.00000 -0.00753 -2.49681 D114 -0.48853 0.00001 -0.01495 0.00000 -0.01490 -0.50343 D115 -2.61323 -0.00118 -0.01884 0.00000 -0.01885 -2.63208 D116 -0.47061 0.00136 -0.01255 0.00000 -0.01260 -0.48322 D117 1.53013 -0.00058 -0.02002 0.00000 -0.01997 1.51016 D118 -0.55914 -0.00046 0.00715 0.00000 0.00714 -0.55201 D119 1.67712 -0.00091 0.01607 0.00000 0.01608 1.69320 D120 -2.59074 0.00060 0.02730 0.00000 0.02730 -2.56344 D121 -2.69864 -0.00038 0.01392 0.00000 0.01394 -2.68470 D122 -0.46237 -0.00083 0.02284 0.00000 0.02288 -0.43949 D123 1.55295 0.00068 0.03407 0.00000 0.03411 1.58706 D124 1.56946 -0.00102 -0.00609 0.00000 -0.00613 1.56333 D125 -2.47746 -0.00147 0.00283 0.00000 0.00281 -2.47465 D126 -0.46214 0.00004 0.01406 0.00000 0.01403 -0.44810 D127 1.44374 -0.00018 0.03767 0.00000 0.03766 1.48140 D128 -2.66606 -0.00039 0.03138 0.00000 0.03139 -2.63468 D129 -0.59805 0.00081 0.05520 0.00000 0.05519 -0.54287 D130 -1.84034 0.00106 -0.06325 0.00000 -0.06325 -1.90359 D131 2.27411 0.00248 -0.05293 0.00000 -0.05295 2.22116 D132 0.20865 -0.00095 -0.07807 0.00000 -0.07807 0.13057 D133 -0.90882 -0.00046 0.01077 0.00000 0.01074 -0.89808 D134 -2.99843 -0.00037 0.01263 0.00000 0.01261 -2.98582 D135 1.25819 0.00003 0.01952 0.00000 0.01949 1.27768 D136 -3.11982 -0.00002 0.00395 0.00000 0.00393 -3.11590 D137 1.07375 0.00007 0.00580 0.00000 0.00580 1.07955 D138 -0.95282 0.00048 0.01269 0.00000 0.01268 -0.94014 D139 1.13006 -0.00084 -0.00153 0.00000 -0.00154 1.12852 D140 -0.95955 -0.00075 0.00033 0.00000 0.00034 -0.95922 D141 -2.98612 -0.00034 0.00721 0.00000 0.00722 -2.97890 D142 1.84420 0.00010 -0.01571 0.00000 -0.01570 1.82850 D143 -1.11251 -0.00078 -0.03096 0.00000 -0.03095 -1.14347 D144 -2.36999 0.00024 -0.02608 0.00000 -0.02608 -2.39607 D145 0.95649 -0.00064 -0.04133 0.00000 -0.04134 0.91515 D146 -0.31903 -0.00048 -0.02825 0.00000 -0.02825 -0.34727 D147 3.00745 -0.00137 -0.04350 0.00000 -0.04350 2.96395 D148 -2.65680 -0.00230 -0.02659 0.00000 -0.02657 -2.68337 D149 0.05887 -0.00103 0.00311 0.00000 0.00307 0.06194 D150 0.29407 -0.00137 -0.01070 0.00000 -0.01067 0.28340 D151 3.00975 -0.00011 0.01900 0.00000 0.01897 3.02872 D152 0.52116 0.00113 0.01058 0.00000 0.01063 0.53180 D153 -1.54386 0.00063 -0.00366 0.00000 -0.00362 -1.54748 D154 2.65879 0.00126 0.00484 0.00000 0.00487 2.66366 D155 -2.25075 -0.00009 -0.01995 0.00000 -0.01995 -2.27071 D156 1.96741 -0.00060 -0.03419 0.00000 -0.03421 1.93320 D157 -0.11312 0.00004 -0.02569 0.00000 -0.02572 -0.13884 D158 0.02973 0.00048 0.01134 0.00000 0.01134 0.04107 D159 2.15899 -0.00001 0.01959 0.00000 0.01959 2.17858 D160 -2.04549 0.00010 0.02105 0.00000 0.02104 -2.02445 D161 2.08933 0.00041 0.02490 0.00000 0.02490 2.11423 D162 -2.06460 -0.00007 0.03315 0.00000 0.03315 -2.03145 D163 0.01410 0.00004 0.03461 0.00000 0.03461 0.04871 D164 -2.11966 0.00072 0.03038 0.00000 0.03038 -2.08928 D165 0.00960 0.00024 0.03863 0.00000 0.03863 0.04823 D166 2.08830 0.00035 0.04010 0.00000 0.04009 2.12838 D167 0.89483 0.00034 -0.00680 0.00000 -0.00668 0.88815 D168 -1.21858 0.00028 -0.00820 0.00000 -0.00818 -1.22675 D169 2.99650 0.00003 -0.01233 0.00000 -0.01227 2.98423 D170 -0.83396 -0.00022 -0.04811 0.00000 -0.04817 -0.88213 D171 -2.89720 -0.00026 -0.04790 0.00000 -0.04797 -2.94517 D172 1.26398 -0.00019 -0.04554 0.00000 -0.04556 1.21841 D173 1.26653 0.00030 -0.03950 0.00000 -0.03950 1.22703 D174 -0.79671 0.00026 -0.03930 0.00000 -0.03930 -0.83601 D175 -2.91872 0.00033 -0.03694 0.00000 -0.03690 -2.95562 D176 -2.88826 0.00005 -0.03938 0.00000 -0.03940 -2.92766 D177 1.33169 0.00001 -0.03917 0.00000 -0.03920 1.29249 D178 -0.79032 0.00008 -0.03681 0.00000 -0.03680 -0.82711 D179 0.36596 0.00069 0.07750 0.00000 0.07751 0.44347 D180 2.47194 0.00016 0.07902 0.00000 0.07904 2.55098 D181 -1.74607 0.00075 0.08485 0.00000 0.08479 -1.66127 Item Value Threshold Converged? Maximum Force 0.005763 0.000450 NO RMS Force 0.001372 0.000300 NO Maximum Displacement 0.245428 0.001800 NO RMS Displacement 0.042688 0.001200 NO Predicted change in Energy=-2.993694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.183682 1.819825 -1.556958 2 6 0 2.638796 1.676489 0.326005 3 6 0 3.687511 0.518010 0.496872 4 6 0 0.080884 0.833934 1.865767 5 6 0 3.796180 0.117650 -2.076707 6 6 0 4.945215 -1.457253 -0.552874 7 6 0 3.719176 -0.518524 -0.683624 8 6 0 1.281218 1.470422 -0.387001 9 6 0 -0.056237 1.181933 0.361090 10 6 0 -1.058877 -0.063652 2.396826 11 6 0 -2.386317 0.222397 1.693514 12 6 0 -2.320761 -0.080866 0.167960 13 6 0 -0.858870 0.070953 -0.415181 14 6 0 -0.110320 -1.306221 -0.507992 15 6 0 1.287484 -1.149313 -1.028600 16 6 0 2.412288 -1.214198 -0.305491 17 6 0 2.508938 -1.534457 1.176453 18 6 0 3.409126 -0.385773 1.728575 19 1 0 -0.955487 0.432273 -1.440749 20 6 0 -0.766700 2.566243 0.224213 21 16 0 -2.981819 -1.812200 -0.141382 22 6 0 -4.731192 -1.296875 -0.213068 23 6 0 -4.807233 -0.136380 -1.197520 24 16 0 -3.525418 1.087168 -0.721147 25 1 0 3.109887 2.464537 -0.268211 26 1 0 2.452019 2.097149 1.320314 27 1 0 4.659591 1.014494 0.598390 28 1 0 1.030007 0.345934 2.067987 29 1 0 0.102461 1.769083 2.436919 30 1 0 3.762837 -0.655884 -2.852106 31 1 0 4.751809 0.643826 -2.179335 32 1 0 2.998100 0.831991 -2.268582 33 1 0 4.928793 -2.190955 -1.364845 34 1 0 4.984147 -2.010749 0.387015 35 1 0 5.873395 -0.881617 -0.638082 36 1 0 -1.176378 0.092156 3.474149 37 1 0 -0.806661 -1.122960 2.272476 38 1 0 -2.653398 1.270105 1.853712 39 1 0 -3.197331 -0.359603 2.139249 40 1 0 -0.687252 -1.930009 -1.196662 41 1 0 -0.114070 -1.819579 0.455134 42 1 0 1.355799 -0.804911 -2.056635 43 1 0 2.974039 -2.514458 1.332883 44 1 0 1.534953 -1.581984 1.662856 45 1 0 2.943217 0.163700 2.550663 46 1 0 4.350776 -0.779335 2.119632 47 1 0 -0.112440 3.356724 0.608475 48 1 0 -1.690584 2.616260 0.799515 49 1 0 -0.983967 2.788474 -0.821310 50 1 0 -5.087685 -0.999453 0.777951 51 1 0 -5.312408 -2.158663 -0.554188 52 1 0 -5.778714 0.365826 -1.158309 53 1 0 -4.630972 -0.487585 -2.217478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4923232 0.1481902 0.1429314 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.4336524460 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2529.3526009051 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.38D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004954 -0.000176 0.000256 Ang= -0.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.014876 0.000532 -0.000852 Ang= 1.71 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= 25966092. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2839 534. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1994 1220. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.87376369 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003015594 0.001623484 0.001334966 2 6 0.000769234 0.002029403 0.000417405 3 6 -0.001442484 -0.000643330 0.000208282 4 6 -0.000357278 0.000560368 0.000649642 5 6 0.000050123 -0.000388304 -0.000147411 6 6 -0.000191530 -0.000257242 -0.000060973 7 6 0.000603245 0.000730144 0.000107010 8 6 -0.003273677 -0.002253336 -0.003257856 9 6 0.000424914 -0.000838297 0.000863880 10 6 -0.000015874 -0.000001428 0.000055037 11 6 -0.000402735 0.000162794 0.000164130 12 6 -0.000670082 0.000360208 0.000688991 13 6 -0.000485879 -0.000926071 -0.000331108 14 6 -0.000260220 0.000790526 0.000736226 15 6 -0.000034166 -0.001642033 -0.000806271 16 6 -0.000503450 0.001199280 0.000070575 17 6 -0.000373760 -0.000816272 -0.000522759 18 6 0.000842859 0.000387770 0.000172566 19 1 0.000618086 0.000195852 0.000157018 20 6 -0.000614901 0.000052981 0.000105728 21 16 0.000237926 -0.000178065 -0.001170048 22 6 -0.000124464 -0.000742082 0.000128945 23 6 0.000502708 -0.000502419 0.001348688 24 16 0.000827058 0.000688683 -0.000868675 25 1 0.000235617 0.000223445 0.000505459 26 1 -0.000123235 -0.000478627 0.000128224 27 1 0.000038502 0.000136076 0.000086584 28 1 0.000307280 -0.000184508 0.000184472 29 1 0.000120247 -0.000370436 0.000149011 30 1 -0.000091934 -0.000090527 0.000085212 31 1 0.000259492 0.000030241 0.000038830 32 1 0.000120922 0.000183206 -0.000173372 33 1 0.000083613 0.000248196 0.000050803 34 1 0.000008835 -0.000093563 -0.000057183 35 1 0.000036862 -0.000156811 -0.000046929 36 1 -0.000048264 0.000052930 -0.000034881 37 1 -0.000044935 -0.000200715 -0.000239910 38 1 0.000291884 0.000149991 -0.000031511 39 1 -0.000213429 0.000127702 0.000148752 40 1 0.000184791 0.000347406 0.000177178 41 1 0.000188803 -0.000103667 -0.000656487 42 1 0.000222677 -0.000092115 -0.000164530 43 1 0.000266652 0.000234625 -0.000404759 44 1 -0.000513235 0.000089511 0.000199266 45 1 0.000357084 -0.000322079 -0.000059107 46 1 -0.000099883 -0.000008314 0.000239560 47 1 -0.000225268 0.000089688 0.000139573 48 1 0.000040931 -0.000053154 0.000071521 49 1 -0.000035326 0.000048645 0.000133905 50 1 0.000137695 0.000141092 0.000033958 51 1 0.000067540 0.000239550 -0.000120121 52 1 -0.000615316 0.000230405 -0.000104648 53 1 -0.000099847 -0.000010809 -0.000322860 ------------------------------------------------------------------- Cartesian Forces: Max 0.003273677 RMS 0.000676965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002025109 RMS 0.000301410 Search for a local minimum. Step number 9 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 5 4 7 8 6 9 ITU= 0 -1 -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00235 0.00266 0.00282 0.00356 Eigenvalues --- 0.00383 0.00450 0.00639 0.00811 0.00988 Eigenvalues --- 0.01122 0.01428 0.01582 0.01737 0.01997 Eigenvalues --- 0.02191 0.02491 0.02626 0.02855 0.03341 Eigenvalues --- 0.03724 0.03733 0.03841 0.04088 0.04096 Eigenvalues --- 0.04215 0.04278 0.04385 0.04565 0.04648 Eigenvalues --- 0.04759 0.04844 0.04984 0.05020 0.05124 Eigenvalues --- 0.05140 0.05236 0.05272 0.05344 0.05456 Eigenvalues --- 0.05577 0.05593 0.05634 0.05656 0.05815 Eigenvalues --- 0.05860 0.05918 0.06158 0.06360 0.06476 Eigenvalues --- 0.06777 0.07052 0.07152 0.07439 0.07773 Eigenvalues --- 0.07907 0.08094 0.08229 0.08284 0.08425 Eigenvalues --- 0.08478 0.08927 0.09223 0.09578 0.09740 Eigenvalues --- 0.09926 0.10226 0.10747 0.10873 0.10885 Eigenvalues --- 0.10983 0.11165 0.11671 0.11932 0.12407 Eigenvalues --- 0.12677 0.13789 0.15369 0.15718 0.15863 Eigenvalues --- 0.15891 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16033 0.16167 0.16977 0.17761 Eigenvalues --- 0.18741 0.19634 0.20137 0.20509 0.20670 Eigenvalues --- 0.21231 0.21499 0.21771 0.23720 0.24234 Eigenvalues --- 0.24341 0.24907 0.25111 0.25250 0.25953 Eigenvalues --- 0.26127 0.26314 0.26594 0.27173 0.27323 Eigenvalues --- 0.27519 0.27743 0.28150 0.28508 0.28807 Eigenvalues --- 0.29190 0.30022 0.30175 0.30276 0.31143 Eigenvalues --- 0.32470 0.33500 0.33544 0.33818 0.33853 Eigenvalues --- 0.33868 0.33881 0.33992 0.34017 0.34032 Eigenvalues --- 0.34043 0.34054 0.34072 0.34074 0.34084 Eigenvalues --- 0.34117 0.34149 0.34164 0.34182 0.34197 Eigenvalues --- 0.34205 0.34321 0.34360 0.34427 0.34485 Eigenvalues --- 0.34569 0.34811 0.34916 0.35045 0.36281 Eigenvalues --- 0.38036 0.54089 0.85895 RFO step: Lambda=-7.62072612D-04 EMin= 2.28238719D-03 Quartic linear search produced a step of -0.01187. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.02485609 RMS(Int)= 0.00048260 Iteration 2 RMS(Cart)= 0.00070096 RMS(Int)= 0.00008933 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00008933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31474 0.00203 -0.00002 0.00269 0.00267 2.31740 R2 2.97058 -0.00080 0.00005 -0.00120 -0.00115 2.96943 R3 2.92380 0.00051 0.00001 0.00240 0.00241 2.92621 R4 2.06667 -0.00030 0.00000 -0.00119 -0.00119 2.06548 R5 2.07051 0.00021 -0.00001 0.00159 0.00158 2.07209 R6 2.96932 0.00006 0.00000 0.00317 0.00317 2.97250 R7 2.93450 -0.00073 0.00003 -0.00492 -0.00489 2.92962 R8 2.07159 0.00002 0.00000 0.00016 0.00015 2.07175 R9 2.92997 0.00020 -0.00001 0.00243 0.00241 2.93237 R10 2.91945 -0.00035 0.00002 -0.00123 -0.00122 2.91823 R11 2.05266 -0.00020 0.00000 -0.00188 -0.00189 2.05077 R12 2.07111 -0.00009 0.00000 -0.00048 -0.00048 2.07063 R13 2.89771 0.00041 0.00000 0.00220 0.00219 2.89991 R14 2.07070 -0.00003 0.00000 -0.00019 -0.00019 2.07051 R15 2.07063 0.00000 0.00000 0.00019 0.00018 2.07081 R16 2.05627 -0.00009 0.00000 -0.00081 -0.00081 2.05546 R17 2.92845 -0.00027 -0.00001 -0.00142 -0.00142 2.92703 R18 2.06827 0.00015 0.00000 0.00060 0.00060 2.06886 R19 2.06254 -0.00006 0.00000 -0.00014 -0.00014 2.06240 R20 2.07021 -0.00006 0.00000 -0.00015 -0.00015 2.07006 R21 2.88757 -0.00034 0.00000 -0.00013 -0.00012 2.88746 R22 2.94679 0.00153 -0.00002 0.00501 0.00499 2.95178 R23 2.97660 -0.00030 0.00000 -0.00285 -0.00287 2.97373 R24 2.95173 -0.00041 0.00001 -0.00261 -0.00261 2.94912 R25 2.88984 -0.00029 0.00001 -0.00141 -0.00140 2.88844 R26 2.06898 0.00004 0.00000 0.00018 0.00018 2.06915 R27 2.07113 -0.00032 0.00001 -0.00199 -0.00198 2.06915 R28 2.94190 0.00034 -0.00002 0.00343 0.00344 2.94534 R29 2.06550 -0.00012 0.00000 -0.00065 -0.00065 2.06486 R30 2.06590 0.00012 0.00000 0.00025 0.00025 2.06615 R31 2.98805 -0.00023 0.00007 -0.00734 -0.00725 2.98080 R32 3.55058 -0.00072 0.00005 -0.00920 -0.00921 3.54137 R33 3.58850 0.00023 0.00002 0.00092 0.00082 3.58931 R34 2.96726 0.00011 0.00001 0.00236 0.00237 2.96963 R35 2.06290 0.00046 -0.00001 0.00181 0.00180 2.06470 R36 2.83428 -0.00052 0.00002 -0.00236 -0.00233 2.83195 R37 2.06683 0.00013 -0.00001 0.00134 0.00133 2.06816 R38 2.06245 -0.00052 0.00001 -0.00315 -0.00314 2.05931 R39 2.52989 0.00093 0.00000 0.00185 0.00185 2.53174 R40 2.05289 0.00027 -0.00001 0.00096 0.00095 2.05384 R41 2.87093 0.00017 0.00000 0.00009 0.00010 2.87103 R42 2.94861 -0.00063 0.00005 -0.00424 -0.00421 2.94441 R43 2.07112 -0.00013 0.00001 -0.00070 -0.00070 2.07042 R44 2.05928 0.00023 -0.00001 0.00089 0.00088 2.06015 R45 2.06562 -0.00009 0.00000 -0.00077 -0.00076 2.06486 R46 2.06536 0.00004 0.00000 0.00032 0.00032 2.06568 R47 2.07059 0.00001 0.00000 0.00024 0.00023 2.07082 R48 2.05888 0.00004 0.00000 0.00004 0.00004 2.05892 R49 2.06120 -0.00007 -0.00001 0.00064 0.00063 2.06182 R50 3.44895 0.00012 0.00001 0.00098 0.00109 3.45003 R51 2.87938 -0.00030 0.00000 0.00045 0.00055 2.87994 R52 2.06808 -0.00018 0.00000 -0.00107 -0.00107 2.06701 R53 2.06738 -0.00014 0.00000 -0.00074 -0.00074 2.06664 R54 3.46756 0.00068 -0.00001 0.00739 0.00739 3.47495 R55 2.06795 -0.00017 0.00000 -0.00076 -0.00076 2.06719 R56 2.06554 -0.00015 0.00000 -0.00091 -0.00091 2.06463 A1 2.13804 0.00036 0.00005 0.00276 0.00278 2.14082 A2 1.87834 -0.00051 0.00003 -0.00668 -0.00663 1.87172 A3 1.87342 0.00039 -0.00004 0.00287 0.00283 1.87626 A4 1.79624 0.00018 -0.00001 -0.00090 -0.00092 1.79533 A5 1.89627 -0.00065 -0.00001 -0.00258 -0.00258 1.89369 A6 1.86487 0.00023 -0.00001 0.00484 0.00484 1.86971 A7 2.00196 -0.00033 0.00005 0.00105 0.00108 2.00304 A8 1.97745 0.00008 0.00003 0.00343 0.00345 1.98090 A9 1.84198 0.00017 0.00000 -0.00239 -0.00239 1.83959 A10 1.78809 0.00017 -0.00007 0.00065 0.00058 1.78867 A11 1.92886 -0.00012 -0.00001 -0.00194 -0.00194 1.92693 A12 1.92741 0.00001 0.00000 -0.00084 -0.00083 1.92658 A13 1.98095 0.00025 -0.00003 0.00323 0.00318 1.98413 A14 1.93776 -0.00014 0.00001 -0.00145 -0.00143 1.93633 A15 1.89228 -0.00010 -0.00001 -0.00174 -0.00175 1.89053 A16 1.89613 -0.00002 0.00002 0.00004 0.00005 1.89618 A17 1.90829 -0.00022 0.00003 -0.00505 -0.00501 1.90328 A18 1.84327 0.00024 -0.00001 0.00502 0.00501 1.84828 A19 1.92674 -0.00028 0.00001 -0.00417 -0.00416 1.92258 A20 1.90510 0.00028 -0.00003 0.00340 0.00337 1.90847 A21 1.97765 0.00031 0.00000 0.00288 0.00288 1.98053 A22 1.87470 -0.00006 0.00000 -0.00145 -0.00145 1.87326 A23 1.89266 -0.00004 0.00002 -0.00110 -0.00108 1.89158 A24 1.88378 -0.00023 0.00000 0.00029 0.00028 1.88406 A25 1.90881 0.00038 -0.00002 0.00409 0.00407 1.91288 A26 1.99114 -0.00014 -0.00001 -0.00133 -0.00135 1.98979 A27 1.92352 -0.00026 0.00001 -0.00287 -0.00287 1.92066 A28 1.87490 -0.00006 0.00001 0.00063 0.00064 1.87554 A29 1.88310 -0.00006 0.00001 -0.00075 -0.00074 1.88237 A30 1.87887 0.00015 0.00001 0.00026 0.00027 1.87914 A31 1.99311 0.00034 0.00004 0.00501 0.00505 1.99815 A32 1.93067 -0.00022 -0.00002 -0.00415 -0.00416 1.92651 A33 1.66813 -0.00022 -0.00001 -0.00410 -0.00413 1.66400 A34 1.86318 0.00000 -0.00002 0.00165 0.00163 1.86482 A35 2.04502 -0.00009 0.00005 -0.00069 -0.00063 2.04439 A36 1.96058 0.00016 -0.00003 0.00161 0.00157 1.96215 A37 2.06240 -0.00089 0.00004 -0.00211 -0.00226 2.06014 A38 2.02940 0.00088 -0.00002 0.00373 0.00354 2.03293 A39 2.16051 0.00033 0.00005 0.00585 0.00580 2.16631 A40 2.01666 -0.00002 0.00003 0.00175 0.00178 2.01844 A41 1.94446 -0.00007 0.00001 -0.00303 -0.00302 1.94144 A42 1.90095 -0.00024 -0.00001 -0.00112 -0.00114 1.89981 A43 1.90827 -0.00008 -0.00001 -0.00421 -0.00425 1.90402 A44 1.75597 0.00032 0.00000 0.00189 0.00190 1.75787 A45 1.92851 0.00012 -0.00002 0.00568 0.00566 1.93417 A46 1.95371 -0.00027 -0.00001 0.00014 0.00012 1.95383 A47 1.91212 0.00000 0.00001 -0.00119 -0.00119 1.91094 A48 1.93133 0.00014 0.00001 0.00028 0.00031 1.93163 A49 1.91003 0.00017 -0.00001 0.00147 0.00148 1.91151 A50 1.90537 0.00001 0.00000 -0.00037 -0.00038 1.90499 A51 1.84823 -0.00004 0.00000 -0.00034 -0.00034 1.84789 A52 1.95810 0.00009 0.00000 0.00153 0.00154 1.95964 A53 1.90075 0.00006 0.00001 -0.00150 -0.00151 1.89924 A54 1.93570 -0.00019 0.00003 -0.00220 -0.00218 1.93352 A55 1.91839 -0.00022 0.00000 -0.00548 -0.00547 1.91293 A56 1.90401 0.00016 -0.00005 0.00552 0.00545 1.90946 A57 1.84343 0.00011 0.00001 0.00204 0.00205 1.84548 A58 1.96235 0.00002 -0.00003 0.00282 0.00272 1.96507 A59 1.90289 0.00003 -0.00003 0.00914 0.00920 1.91210 A60 1.88839 0.00033 -0.00005 0.00642 0.00646 1.89486 A61 1.93162 0.00012 0.00005 -0.00454 -0.00444 1.92718 A62 1.93347 -0.00036 0.00004 -0.00811 -0.00797 1.92551 A63 1.84056 -0.00014 0.00001 -0.00583 -0.00621 1.83435 A64 1.93593 -0.00014 -0.00002 -0.00201 -0.00202 1.93392 A65 1.98758 -0.00028 0.00000 -0.00404 -0.00406 1.98352 A66 1.84901 0.00021 -0.00004 0.00727 0.00722 1.85624 A67 1.95879 0.00035 0.00007 -0.00038 -0.00033 1.95847 A68 1.87174 -0.00002 -0.00002 0.00255 0.00252 1.87427 A69 1.85143 -0.00012 0.00001 -0.00245 -0.00243 1.84900 A70 1.95309 0.00011 0.00002 -0.00330 -0.00331 1.94978 A71 1.86082 0.00024 -0.00004 0.00527 0.00523 1.86605 A72 1.93772 -0.00020 0.00003 -0.00321 -0.00318 1.93453 A73 1.90998 -0.00030 0.00001 -0.00122 -0.00119 1.90879 A74 1.93769 0.00003 0.00000 -0.00011 -0.00013 1.93757 A75 1.86040 0.00012 -0.00001 0.00313 0.00312 1.86352 A76 2.20244 -0.00002 0.00002 0.00006 0.00003 2.20247 A77 2.00452 0.00001 0.00000 0.00033 0.00034 2.00486 A78 2.06425 0.00007 -0.00001 0.00074 0.00074 2.06499 A79 2.16863 0.00000 0.00006 -0.00111 -0.00102 2.16761 A80 1.85767 0.00004 -0.00005 -0.00101 -0.00107 1.85659 A81 2.20253 -0.00002 0.00002 0.00032 0.00031 2.20284 A82 1.79946 -0.00005 -0.00001 -0.00154 -0.00157 1.79789 A83 1.93341 -0.00009 0.00003 -0.00570 -0.00569 1.92772 A84 1.96897 0.00030 -0.00006 0.01071 0.01065 1.97962 A85 1.94221 -0.00016 0.00004 -0.00624 -0.00623 1.93599 A86 1.97122 -0.00010 0.00001 0.00104 0.00103 1.97226 A87 1.85104 0.00009 -0.00001 0.00131 0.00132 1.85236 A88 1.82474 0.00010 -0.00002 0.00160 0.00158 1.82632 A89 1.96101 -0.00009 0.00002 -0.00487 -0.00485 1.95616 A90 1.91657 0.00006 -0.00002 0.00331 0.00330 1.91986 A91 1.97174 -0.00018 0.00002 -0.00247 -0.00246 1.96928 A92 1.93753 -0.00002 0.00000 -0.00066 -0.00066 1.93687 A93 1.85371 0.00013 -0.00001 0.00310 0.00310 1.85680 A94 1.91457 -0.00021 0.00001 -0.00228 -0.00227 1.91230 A95 1.96071 0.00000 -0.00002 0.00115 0.00113 1.96185 A96 1.93389 -0.00010 0.00000 -0.00133 -0.00133 1.93255 A97 1.86297 0.00007 0.00000 0.00026 0.00026 1.86324 A98 1.88400 0.00022 0.00000 0.00321 0.00321 1.88721 A99 1.90486 0.00003 0.00001 -0.00084 -0.00083 1.90403 A100 1.65442 0.00035 0.00002 -0.00446 -0.00512 1.64929 A101 1.86321 -0.00026 -0.00002 0.00287 0.00264 1.86585 A102 1.93200 -0.00011 0.00004 -0.00525 -0.00517 1.92683 A103 1.87450 0.00014 -0.00002 0.00016 0.00023 1.87473 A104 1.94102 0.00023 0.00000 0.00047 0.00040 1.94143 A105 1.95195 -0.00002 0.00000 0.00043 0.00059 1.95254 A106 1.90010 0.00002 0.00000 0.00118 0.00116 1.90126 A107 1.88101 0.00009 -0.00005 0.00713 0.00661 1.88761 A108 1.95054 -0.00018 0.00002 -0.00373 -0.00360 1.94694 A109 1.92850 0.00019 -0.00002 0.00304 0.00314 1.93164 A110 1.88056 -0.00001 0.00001 -0.00403 -0.00383 1.87673 A111 1.92182 -0.00031 0.00004 -0.00684 -0.00668 1.91514 A112 1.90080 0.00020 -0.00001 0.00406 0.00400 1.90480 A113 1.72597 -0.00011 -0.00001 0.00200 0.00088 1.72685 D1 0.57986 0.00036 0.00003 0.01344 0.01345 0.59331 D2 -1.46498 0.00031 0.00006 0.00930 0.00934 -1.45564 D3 2.70727 0.00013 0.00005 0.00993 0.00996 2.71723 D4 -1.49211 0.00033 -0.00001 0.01873 0.01871 -1.47340 D5 2.74624 0.00027 0.00002 0.01459 0.01460 2.76084 D6 0.63530 0.00009 0.00000 0.01522 0.01522 0.65052 D7 2.78929 0.00012 0.00001 0.01497 0.01497 2.80426 D8 0.74445 0.00006 0.00004 0.01083 0.01087 0.75532 D9 -1.36649 -0.00011 0.00002 0.01147 0.01149 -1.35500 D10 -1.72409 0.00105 0.00022 0.02116 0.02136 -1.70273 D11 1.69221 -0.00046 -0.00009 -0.01190 -0.01199 1.68022 D12 0.38698 0.00075 0.00028 0.01314 0.01339 0.40036 D13 -2.47990 -0.00076 -0.00003 -0.01993 -0.01996 -2.49986 D14 2.35977 0.00083 0.00025 0.01716 0.01739 2.37717 D15 -0.50711 -0.00068 -0.00006 -0.01591 -0.01596 -0.52306 D16 0.85738 -0.00013 0.00019 -0.00541 -0.00522 0.85216 D17 2.95953 -0.00005 0.00018 -0.00283 -0.00266 2.95687 D18 -1.29206 -0.00004 0.00013 -0.00419 -0.00406 -1.29611 D19 3.00747 -0.00010 0.00020 -0.00012 0.00008 3.00755 D20 -1.17357 -0.00002 0.00019 0.00246 0.00264 -1.17093 D21 0.85803 0.00000 0.00014 0.00110 0.00124 0.85927 D22 -1.22203 -0.00005 0.00017 -0.00160 -0.00144 -1.22347 D23 0.88011 0.00003 0.00016 0.00098 0.00112 0.88124 D24 2.91171 0.00005 0.00010 -0.00038 -0.00028 2.91143 D25 1.59310 -0.00032 -0.00008 0.00638 0.00630 1.59939 D26 -0.55140 -0.00012 -0.00011 0.01115 0.01104 -0.54036 D27 -2.61035 -0.00027 -0.00010 0.00815 0.00805 -2.60229 D28 -0.57339 -0.00009 -0.00010 0.00275 0.00264 -0.57074 D29 -2.71788 0.00012 -0.00014 0.00752 0.00739 -2.71049 D30 1.50636 -0.00003 -0.00013 0.00452 0.00440 1.51076 D31 -2.62810 -0.00004 -0.00006 0.00501 0.00494 -2.62316 D32 1.51059 0.00016 -0.00009 0.00978 0.00969 1.52028 D33 -0.54836 0.00001 -0.00008 0.00678 0.00670 -0.54166 D34 -2.65975 0.00004 -0.00007 0.00166 0.00160 -2.65815 D35 -0.46828 -0.00014 -0.00005 -0.00535 -0.00540 -0.47368 D36 1.66337 -0.00020 -0.00008 -0.00095 -0.00103 1.66234 D37 -0.51790 0.00009 -0.00007 0.00298 0.00292 -0.51498 D38 1.67357 -0.00010 -0.00005 -0.00403 -0.00408 1.66949 D39 -2.47796 -0.00015 -0.00008 0.00037 0.00029 -2.47767 D40 1.49948 0.00023 -0.00008 0.00721 0.00714 1.50663 D41 -2.59223 0.00005 -0.00006 0.00020 0.00014 -2.59209 D42 -0.46058 0.00000 -0.00009 0.00460 0.00451 -0.45607 D43 -0.57454 0.00009 0.00000 0.00722 0.00724 -0.56730 D44 -2.69665 0.00005 0.00001 0.00608 0.00611 -2.69053 D45 1.55507 0.00002 0.00000 0.00704 0.00705 1.56212 D46 -2.73920 0.00012 0.00000 0.00681 0.00682 -2.73238 D47 1.42189 0.00008 0.00001 0.00567 0.00569 1.42758 D48 -0.60958 0.00005 0.00000 0.00663 0.00663 -0.60295 D49 1.54045 -0.00003 -0.00001 0.00353 0.00353 1.54398 D50 -0.58165 -0.00006 0.00000 0.00239 0.00240 -0.57925 D51 -2.61312 -0.00010 -0.00001 0.00335 0.00333 -2.60978 D52 -3.09085 0.00009 -0.00020 0.02992 0.02973 -3.06111 D53 1.05295 0.00015 -0.00018 0.03077 0.03058 1.08353 D54 -1.16205 -0.00001 -0.00016 0.02767 0.02751 -1.13454 D55 1.13553 0.00016 -0.00018 0.03209 0.03192 1.16745 D56 -1.00386 0.00022 -0.00016 0.03293 0.03277 -0.97109 D57 3.06432 0.00006 -0.00014 0.02984 0.02970 3.09402 D58 -0.96418 0.00005 -0.00016 0.02745 0.02729 -0.93689 D59 -3.10356 0.00011 -0.00015 0.02829 0.02813 -3.07543 D60 0.96462 -0.00005 -0.00012 0.02520 0.02507 0.98968 D61 3.10860 -0.00015 -0.00004 -0.00538 -0.00543 3.10317 D62 -0.99657 0.00013 -0.00002 -0.00068 -0.00070 -0.99727 D63 1.26771 0.00014 0.00001 0.00090 0.00091 1.26862 D64 1.00868 -0.00026 -0.00003 -0.00827 -0.00830 1.00038 D65 -3.09649 0.00003 -0.00001 -0.00356 -0.00357 -3.10006 D66 -0.83221 0.00003 0.00002 -0.00199 -0.00196 -0.83417 D67 -1.10718 -0.00016 -0.00004 -0.00553 -0.00557 -1.11276 D68 1.07084 0.00013 -0.00002 -0.00082 -0.00085 1.06999 D69 -2.94807 0.00013 0.00001 0.00075 0.00077 -2.94730 D70 1.94695 0.00024 -0.00002 -0.01047 -0.01050 1.93646 D71 -0.86388 0.00019 -0.00012 -0.00526 -0.00538 -0.86926 D72 -0.16254 0.00001 -0.00008 -0.01350 -0.01358 -0.17612 D73 -2.97337 -0.00004 -0.00018 -0.00829 -0.00847 -2.98184 D74 -2.32909 -0.00006 -0.00006 -0.01668 -0.01676 -2.34584 D75 1.14327 -0.00011 -0.00016 -0.01147 -0.01164 1.13162 D76 -3.07262 -0.00123 -0.00029 -0.03676 -0.03710 -3.10972 D77 1.00066 -0.00105 -0.00032 -0.03041 -0.03077 0.96989 D78 -1.02935 -0.00131 -0.00029 -0.03611 -0.03644 -1.06578 D79 -0.20100 0.00000 0.00002 -0.00512 -0.00506 -0.20606 D80 -2.41090 0.00018 -0.00001 0.00123 0.00126 -2.40964 D81 1.84227 -0.00008 0.00002 -0.00447 -0.00441 1.83787 D82 1.05618 0.00003 0.00005 0.00575 0.00579 1.06197 D83 -1.17346 -0.00010 -0.00002 0.01133 0.01128 -1.16218 D84 3.08171 0.00006 -0.00001 0.01187 0.01186 3.09357 D85 -2.97663 -0.00011 0.00009 0.00242 0.00252 -2.97411 D86 1.07692 -0.00024 0.00002 0.00799 0.00801 1.08493 D87 -0.95109 -0.00008 0.00003 0.00853 0.00858 -0.94251 D88 -1.05948 0.00029 0.00007 0.00533 0.00540 -1.05408 D89 2.99407 0.00016 0.00000 0.01091 0.01089 3.00496 D90 0.96606 0.00032 0.00001 0.01145 0.01147 0.97752 D91 1.17852 -0.00003 0.00018 -0.02200 -0.02182 1.15670 D92 -0.89053 0.00003 0.00019 -0.02154 -0.02136 -0.91188 D93 -3.02625 0.00006 0.00018 -0.02030 -0.02012 -3.04637 D94 -0.94850 -0.00007 0.00015 -0.02450 -0.02435 -0.97285 D95 -3.01754 -0.00002 0.00015 -0.02404 -0.02389 -3.04143 D96 1.12992 0.00001 0.00015 -0.02280 -0.02265 1.10727 D97 -2.96339 -0.00019 0.00017 -0.02286 -0.02268 -2.98607 D98 1.25075 -0.00014 0.00018 -0.02240 -0.02222 1.22853 D99 -0.88497 -0.00011 0.00017 -0.02116 -0.02098 -0.90596 D100 1.09178 -0.00006 0.00007 -0.01165 -0.01156 1.08023 D101 -1.03592 0.00012 0.00006 -0.00469 -0.00462 -1.04054 D102 -3.05732 0.00007 0.00003 -0.00502 -0.00499 -3.06231 D103 -3.06810 -0.00012 0.00007 -0.01204 -0.01196 -3.08006 D104 1.08739 0.00006 0.00006 -0.00508 -0.00502 1.08236 D105 -0.93402 0.00000 0.00003 -0.00542 -0.00539 -0.93941 D106 -1.05263 -0.00006 0.00007 -0.01184 -0.01176 -1.06438 D107 3.10286 0.00012 0.00006 -0.00488 -0.00482 3.09804 D108 1.08145 0.00006 0.00002 -0.00521 -0.00519 1.07627 D109 -0.48009 -0.00013 -0.00007 0.01008 0.01002 -0.47007 D110 1.66877 0.00006 -0.00004 0.01275 0.01286 1.68164 D111 -2.62103 0.00008 -0.00007 0.01399 0.01378 -2.60726 D112 1.63751 -0.00015 -0.00005 0.00537 0.00533 1.64284 D113 -2.49681 0.00004 -0.00003 0.00805 0.00817 -2.48863 D114 -0.50343 0.00006 -0.00006 0.00928 0.00909 -0.49434 D115 -2.63208 -0.00005 -0.00007 0.00789 0.00782 -2.62426 D116 -0.48322 0.00013 -0.00005 0.01057 0.01067 -0.47255 D117 1.51016 0.00016 -0.00007 0.01180 0.01158 1.52174 D118 -0.55201 -0.00004 0.00003 -0.00986 -0.00983 -0.56184 D119 1.69320 -0.00025 0.00006 -0.01730 -0.01725 1.67595 D120 -2.56344 -0.00021 0.00010 -0.01893 -0.01883 -2.58227 D121 -2.68470 -0.00018 0.00005 -0.02036 -0.02042 -2.70512 D122 -0.43949 -0.00038 0.00008 -0.02780 -0.02784 -0.46732 D123 1.58706 -0.00034 0.00013 -0.02943 -0.02942 1.55764 D124 1.56333 0.00015 -0.00002 -0.00543 -0.00534 1.55799 D125 -2.47465 -0.00006 0.00001 -0.01287 -0.01275 -2.48740 D126 -0.44810 -0.00002 0.00005 -0.01450 -0.01433 -0.46243 D127 1.48140 -0.00002 0.00014 -0.04171 -0.04155 1.43985 D128 -2.63468 0.00010 0.00012 -0.03490 -0.03475 -2.66943 D129 -0.54287 -0.00035 0.00020 -0.05048 -0.05019 -0.59306 D130 -1.90359 0.00024 -0.00023 0.05582 0.05561 -1.84797 D131 2.22116 0.00023 -0.00020 0.05322 0.05304 2.27420 D132 0.13057 0.00036 -0.00029 0.06646 0.06614 0.19672 D133 -0.89808 -0.00013 0.00004 -0.01102 -0.01096 -0.90904 D134 -2.98582 0.00002 0.00005 -0.01098 -0.01091 -2.99673 D135 1.27768 -0.00015 0.00007 -0.01605 -0.01596 1.26172 D136 -3.11590 0.00000 0.00001 -0.00450 -0.00448 -3.12038 D137 1.07955 0.00014 0.00002 -0.00445 -0.00443 1.07511 D138 -0.94014 -0.00003 0.00005 -0.00953 -0.00948 -0.94962 D139 1.12852 -0.00010 -0.00001 -0.00588 -0.00588 1.12265 D140 -0.95922 0.00005 0.00000 -0.00584 -0.00583 -0.96505 D141 -2.97890 -0.00013 0.00003 -0.01091 -0.01088 -2.98978 D142 1.82850 0.00028 -0.00006 0.01783 0.01777 1.84627 D143 -1.14347 -0.00015 -0.00011 0.00984 0.00973 -1.13374 D144 -2.39607 0.00046 -0.00010 0.02156 0.02146 -2.37461 D145 0.91515 0.00003 -0.00015 0.01357 0.01342 0.92857 D146 -0.34727 0.00043 -0.00010 0.02458 0.02448 -0.32279 D147 2.96395 0.00000 -0.00016 0.01659 0.01644 2.98039 D148 -2.68337 -0.00060 -0.00010 -0.00575 -0.00583 -2.68920 D149 0.06194 -0.00053 0.00001 -0.01232 -0.01229 0.04965 D150 0.28340 -0.00017 -0.00004 0.00245 0.00242 0.28582 D151 3.02872 -0.00010 0.00007 -0.00412 -0.00404 3.02467 D152 0.53180 -0.00003 0.00004 0.00897 0.00901 0.54081 D153 -1.54748 0.00023 -0.00001 0.01987 0.01984 -1.52764 D154 2.66366 -0.00002 0.00002 0.01501 0.01504 2.67871 D155 -2.27071 -0.00008 -0.00007 0.01467 0.01460 -2.25611 D156 1.93320 0.00017 -0.00013 0.02557 0.02543 1.95863 D157 -0.13884 -0.00008 -0.00009 0.02071 0.02063 -0.11821 D158 0.04107 0.00011 0.00004 -0.00655 -0.00651 0.03456 D159 2.17858 -0.00004 0.00007 -0.01289 -0.01282 2.16575 D160 -2.02445 -0.00001 0.00008 -0.01106 -0.01099 -2.03544 D161 2.11423 -0.00010 0.00009 -0.01712 -0.01701 2.09722 D162 -2.03145 -0.00024 0.00012 -0.02346 -0.02333 -2.05478 D163 0.04871 -0.00021 0.00013 -0.02163 -0.02150 0.02721 D164 -2.08928 -0.00017 0.00011 -0.01910 -0.01899 -2.10827 D165 0.04823 -0.00031 0.00014 -0.02545 -0.02530 0.02292 D166 2.12838 -0.00028 0.00015 -0.02362 -0.02347 2.10492 D167 0.88815 0.00021 -0.00003 0.01423 0.01394 0.90209 D168 -1.22675 0.00015 -0.00003 0.01492 0.01481 -1.21195 D169 2.98423 0.00011 -0.00005 0.01636 0.01618 3.00040 D170 -0.88213 0.00024 -0.00018 0.03367 0.03358 -0.84855 D171 -2.94517 0.00030 -0.00018 0.03629 0.03623 -2.90894 D172 1.21841 0.00004 -0.00017 0.03155 0.03141 1.24982 D173 1.22703 0.00007 -0.00015 0.02934 0.02918 1.25621 D174 -0.83601 0.00014 -0.00015 0.03196 0.03182 -0.80419 D175 -2.95562 -0.00013 -0.00014 0.02722 0.02701 -2.92861 D176 -2.92766 0.00025 -0.00015 0.03150 0.03138 -2.89627 D177 1.29249 0.00031 -0.00014 0.03413 0.03403 1.32651 D178 -0.82711 0.00004 -0.00014 0.02939 0.02921 -0.79790 D179 0.44347 -0.00021 0.00029 -0.06154 -0.06126 0.38221 D180 2.55098 -0.00038 0.00029 -0.06424 -0.06401 2.48698 D181 -1.66127 -0.00032 0.00031 -0.06560 -0.06519 -1.72646 Item Value Threshold Converged? Maximum Force 0.002025 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.206480 0.001800 NO RMS Displacement 0.024849 0.001200 NO Predicted change in Energy=-4.025819D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.179273 1.800498 -1.557654 2 6 0 2.634961 1.682468 0.327514 3 6 0 3.684286 0.525693 0.500563 4 6 0 0.071178 0.811916 1.871167 5 6 0 3.803346 0.124824 -2.079203 6 6 0 4.956490 -1.439078 -0.544219 7 6 0 3.725962 -0.508755 -0.683683 8 6 0 1.272463 1.476001 -0.378727 9 6 0 -0.065901 1.177665 0.369386 10 6 0 -1.064791 -0.093412 2.395285 11 6 0 -2.391557 0.189163 1.690907 12 6 0 -2.318754 -0.090513 0.159329 13 6 0 -0.859201 0.069312 -0.417092 14 6 0 -0.101792 -1.304711 -0.505888 15 6 0 1.293087 -1.136231 -1.027167 16 6 0 2.420734 -1.208383 -0.307369 17 6 0 2.521326 -1.535284 1.172914 18 6 0 3.408362 -0.380668 1.727659 19 1 0 -0.951563 0.428000 -1.444986 20 6 0 -0.779477 2.560459 0.250268 21 16 0 -2.977822 -1.808311 -0.196642 22 6 0 -4.729234 -1.292894 -0.194879 23 6 0 -4.843144 -0.106983 -1.145254 24 16 0 -3.511747 1.091014 -0.728601 25 1 0 3.107319 2.460493 -0.277647 26 1 0 2.451117 2.112029 1.319483 27 1 0 4.654244 1.025764 0.605581 28 1 0 1.021089 0.324940 2.066679 29 1 0 0.084971 1.740919 2.452018 30 1 0 3.746105 -0.651688 -2.850074 31 1 0 4.768900 0.629788 -2.195616 32 1 0 3.018763 0.854101 -2.268088 33 1 0 4.951590 -2.178092 -1.351939 34 1 0 4.995118 -1.985757 0.399578 35 1 0 5.879775 -0.855633 -0.628479 36 1 0 -1.183639 0.056731 3.473360 37 1 0 -0.807704 -1.149936 2.266544 38 1 0 -2.665133 1.233391 1.860277 39 1 0 -3.198158 -0.403787 2.130498 40 1 0 -0.671623 -1.938679 -1.192283 41 1 0 -0.099737 -1.809401 0.459939 42 1 0 1.358141 -0.783992 -2.053289 43 1 0 3.007217 -2.506443 1.318310 44 1 0 1.552658 -1.604021 1.668358 45 1 0 2.930219 0.166854 2.543464 46 1 0 4.349950 -0.767432 2.126047 47 1 0 -0.134781 3.343130 0.665768 48 1 0 -1.714591 2.594668 0.808362 49 1 0 -0.978354 2.803629 -0.794600 50 1 0 -5.045919 -1.021989 0.816430 51 1 0 -5.321941 -2.146463 -0.535636 52 1 0 -5.799985 0.410378 -1.029356 53 1 0 -4.735202 -0.432266 -2.182661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4945343 0.1479939 0.1428668 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.9268370915 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2529.8457468643 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.37D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003378 0.000109 -0.000576 Ang= -0.39 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 25789872. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2866 212. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2866 212. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.87409666 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000488787 0.000115095 0.000677445 2 6 0.000169178 0.000322547 0.000347928 3 6 -0.000125150 0.000171900 -0.000574408 4 6 0.000120134 0.000037965 -0.000260266 5 6 -0.000230817 0.000144161 0.000308751 6 6 0.000185830 0.000074772 -0.000107471 7 6 -0.000007234 -0.000177558 -0.000443042 8 6 -0.000024724 -0.000105983 -0.001128281 9 6 0.000456349 0.000348179 -0.000086659 10 6 0.000283982 0.000181400 0.000171681 11 6 0.000341120 0.000051054 -0.000001468 12 6 -0.000191685 -0.000495672 0.000818924 13 6 0.000186010 -0.000184071 -0.000172628 14 6 -0.000021593 0.000157521 -0.000275013 15 6 0.000138808 0.000441647 -0.000255311 16 6 0.000183681 -0.000529363 0.000696304 17 6 0.000026257 -0.000219223 0.000244036 18 6 -0.000372353 -0.000012022 -0.000099790 19 1 -0.000276827 0.000108670 -0.000074219 20 6 -0.000060328 0.000313630 -0.000026421 21 16 -0.000460279 -0.000395206 -0.000249445 22 6 0.000039515 0.000212929 -0.000272594 23 6 -0.000068925 -0.000563183 0.000266987 24 16 0.000300933 0.000100483 -0.000196461 25 1 -0.000061163 -0.000227299 -0.000172464 26 1 0.000141752 0.000072788 0.000052074 27 1 -0.000004864 0.000056714 -0.000046609 28 1 0.000000857 0.000390612 -0.000021846 29 1 0.000034462 0.000201672 -0.000124633 30 1 0.000094036 0.000008459 0.000071617 31 1 -0.000090812 -0.000054553 0.000101935 32 1 -0.000136875 -0.000298376 0.000007161 33 1 0.000011212 -0.000033016 -0.000064999 34 1 0.000216894 0.000113099 -0.000047117 35 1 -0.000017138 0.000028452 0.000028704 36 1 0.000054647 -0.000125729 -0.000003151 37 1 -0.000001280 0.000153044 0.000279710 38 1 0.000050551 -0.000164347 0.000106083 39 1 0.000121599 0.000099220 0.000117801 40 1 -0.000110930 0.000129849 -0.000156718 41 1 -0.000245392 0.000121390 0.000137403 42 1 -0.000187707 0.000032155 0.000122305 43 1 0.000069021 0.000015556 0.000215799 44 1 0.000266904 0.000010713 -0.000007973 45 1 -0.000159035 -0.000052945 -0.000059497 46 1 -0.000215615 -0.000219460 -0.000088716 47 1 0.000100237 -0.000041133 -0.000034089 48 1 -0.000011375 0.000056771 -0.000069421 49 1 -0.000125156 -0.000016621 0.000058687 50 1 0.000014146 -0.000215620 0.000113109 51 1 0.000066526 -0.000048751 -0.000071240 52 1 0.000017724 -0.000044073 0.000272473 53 1 0.000003682 -0.000048243 -0.000024965 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128281 RMS 0.000236770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158085 RMS 0.000200803 Search for a local minimum. Step number 10 out of a maximum of 318 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 3 5 4 7 8 6 9 10 DE= -3.33D-04 DEPred=-4.03D-04 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 8.4090D-02 8.1595D-01 Trust test= 8.27D-01 RLast= 2.72D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00231 0.00236 0.00266 0.00302 0.00351 Eigenvalues --- 0.00379 0.00454 0.00624 0.00810 0.01008 Eigenvalues --- 0.01136 0.01437 0.01577 0.01730 0.02010 Eigenvalues --- 0.02200 0.02504 0.02715 0.02878 0.03341 Eigenvalues --- 0.03708 0.03788 0.03832 0.04051 0.04076 Eigenvalues --- 0.04219 0.04289 0.04328 0.04546 0.04661 Eigenvalues --- 0.04759 0.04825 0.04952 0.05023 0.05110 Eigenvalues --- 0.05154 0.05226 0.05277 0.05362 0.05477 Eigenvalues --- 0.05567 0.05603 0.05638 0.05645 0.05798 Eigenvalues --- 0.05859 0.05924 0.06232 0.06307 0.06528 Eigenvalues --- 0.06926 0.07064 0.07143 0.07510 0.07803 Eigenvalues --- 0.07917 0.08072 0.08235 0.08286 0.08430 Eigenvalues --- 0.08529 0.08953 0.09193 0.09580 0.09732 Eigenvalues --- 0.09937 0.10238 0.10746 0.10862 0.10904 Eigenvalues --- 0.11053 0.11123 0.11650 0.11973 0.12426 Eigenvalues --- 0.12691 0.13901 0.15501 0.15652 0.15851 Eigenvalues --- 0.15961 0.15984 0.16000 0.16000 0.16002 Eigenvalues --- 0.16025 0.16045 0.16206 0.16656 0.18085 Eigenvalues --- 0.18739 0.19618 0.20257 0.20442 0.20660 Eigenvalues --- 0.21219 0.21528 0.21842 0.23589 0.24237 Eigenvalues --- 0.24529 0.25014 0.25078 0.25186 0.25884 Eigenvalues --- 0.26227 0.26386 0.26644 0.27217 0.27298 Eigenvalues --- 0.27438 0.27741 0.28275 0.28654 0.28954 Eigenvalues --- 0.29281 0.29815 0.30017 0.30234 0.31226 Eigenvalues --- 0.32311 0.33507 0.33608 0.33818 0.33852 Eigenvalues --- 0.33866 0.33887 0.33998 0.34022 0.34032 Eigenvalues --- 0.34041 0.34061 0.34073 0.34076 0.34084 Eigenvalues --- 0.34135 0.34157 0.34181 0.34191 0.34199 Eigenvalues --- 0.34296 0.34320 0.34359 0.34435 0.34478 Eigenvalues --- 0.34677 0.34851 0.34973 0.35099 0.36506 Eigenvalues --- 0.36608 0.54386 0.86352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.36380531D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98921 0.01079 Iteration 1 RMS(Cart)= 0.01520797 RMS(Int)= 0.00010096 Iteration 2 RMS(Cart)= 0.00016187 RMS(Int)= 0.00001000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31740 -0.00068 -0.00003 -0.00048 -0.00051 2.31689 R2 2.96943 -0.00045 0.00001 -0.00106 -0.00105 2.96838 R3 2.92621 -0.00028 -0.00003 -0.00021 -0.00024 2.92597 R4 2.06548 0.00009 0.00001 0.00014 0.00016 2.06564 R5 2.07209 -0.00017 -0.00002 -0.00018 -0.00020 2.07190 R6 2.97250 0.00019 -0.00003 0.00102 0.00098 2.97348 R7 2.92962 0.00050 0.00005 0.00092 0.00097 2.93059 R8 2.07175 0.00007 0.00000 0.00027 0.00027 2.07201 R9 2.93237 -0.00033 -0.00003 -0.00086 -0.00089 2.93148 R10 2.91823 0.00048 0.00001 0.00095 0.00096 2.91919 R11 2.05077 0.00038 0.00002 0.00038 0.00040 2.05116 R12 2.07063 0.00002 0.00001 -0.00002 -0.00002 2.07061 R13 2.89991 -0.00053 -0.00002 -0.00128 -0.00131 2.89860 R14 2.07051 0.00012 0.00000 0.00037 0.00037 2.07088 R15 2.07081 -0.00012 0.00000 -0.00031 -0.00031 2.07050 R16 2.05546 0.00025 0.00001 0.00032 0.00033 2.05579 R17 2.92703 0.00011 0.00002 -0.00024 -0.00023 2.92680 R18 2.06886 -0.00003 -0.00001 -0.00004 -0.00005 2.06882 R19 2.06240 -0.00018 0.00000 -0.00015 -0.00015 2.06226 R20 2.07006 -0.00001 0.00000 0.00001 0.00001 2.07007 R21 2.88746 0.00028 0.00000 0.00074 0.00075 2.88820 R22 2.95178 -0.00036 -0.00005 -0.00114 -0.00120 2.95059 R23 2.97373 0.00029 0.00003 0.00009 0.00011 2.97385 R24 2.94912 -0.00018 0.00003 -0.00150 -0.00147 2.94765 R25 2.88844 0.00038 0.00002 0.00123 0.00125 2.88969 R26 2.06915 -0.00004 0.00000 -0.00007 -0.00007 2.06908 R27 2.06915 0.00031 0.00002 0.00044 0.00046 2.06961 R28 2.94534 -0.00057 -0.00004 -0.00110 -0.00114 2.94420 R29 2.06486 0.00000 0.00001 0.00006 0.00007 2.06493 R30 2.06615 0.00000 0.00000 -0.00004 -0.00004 2.06611 R31 2.98080 0.00116 0.00008 0.00211 0.00218 2.98299 R32 3.54137 -0.00027 0.00010 -0.00355 -0.00345 3.53792 R33 3.58931 0.00048 -0.00001 0.00165 0.00163 3.59094 R34 2.96963 0.00013 -0.00003 0.00127 0.00124 2.97087 R35 2.06470 -0.00025 -0.00002 -0.00041 -0.00043 2.06427 R36 2.83195 -0.00003 0.00003 0.00006 0.00008 2.83203 R37 2.06816 -0.00022 -0.00001 -0.00023 -0.00024 2.06792 R38 2.05931 0.00030 0.00003 0.00005 0.00009 2.05940 R39 2.53174 -0.00046 -0.00002 -0.00016 -0.00017 2.53157 R40 2.05384 -0.00023 -0.00001 -0.00043 -0.00044 2.05339 R41 2.87103 -0.00005 0.00000 -0.00077 -0.00076 2.87026 R42 2.94441 0.00071 0.00005 0.00136 0.00141 2.94581 R43 2.07042 0.00016 0.00001 0.00038 0.00039 2.07081 R44 2.06015 -0.00013 -0.00001 -0.00032 -0.00033 2.05982 R45 2.06486 0.00017 0.00001 0.00018 0.00019 2.06505 R46 2.06568 -0.00014 0.00000 -0.00013 -0.00013 2.06555 R47 2.07082 -0.00003 0.00000 -0.00002 -0.00002 2.07080 R48 2.05892 -0.00006 0.00000 0.00003 0.00003 2.05894 R49 2.06182 -0.00012 -0.00001 -0.00001 -0.00001 2.06181 R50 3.45003 0.00012 -0.00001 0.00085 0.00085 3.45088 R51 2.87994 -0.00019 -0.00001 -0.00025 -0.00025 2.87969 R52 2.06701 0.00006 0.00001 -0.00002 -0.00001 2.06699 R53 2.06664 -0.00003 0.00001 -0.00025 -0.00024 2.06640 R54 3.47495 0.00044 -0.00008 0.00315 0.00307 3.47801 R55 2.06719 0.00001 0.00001 -0.00007 -0.00006 2.06713 R56 2.06463 -0.00001 0.00001 -0.00021 -0.00020 2.06443 A1 2.14082 0.00013 -0.00003 -0.00040 -0.00043 2.14038 A2 1.87172 0.00028 0.00007 0.00242 0.00249 1.87421 A3 1.87626 -0.00018 -0.00003 -0.00088 -0.00091 1.87534 A4 1.79533 -0.00022 0.00001 0.00062 0.00063 1.79596 A5 1.89369 0.00003 0.00003 -0.00111 -0.00108 1.89261 A6 1.86971 -0.00005 -0.00005 -0.00053 -0.00058 1.86913 A7 2.00304 -0.00020 -0.00001 -0.00178 -0.00178 2.00126 A8 1.98090 -0.00015 -0.00004 -0.00063 -0.00067 1.98024 A9 1.83959 0.00000 0.00003 0.00032 0.00034 1.83993 A10 1.78867 0.00016 -0.00001 0.00127 0.00125 1.78992 A11 1.92693 0.00009 0.00002 0.00049 0.00051 1.92744 A12 1.92658 0.00012 0.00001 0.00039 0.00040 1.92698 A13 1.98413 -0.00019 -0.00003 -0.00120 -0.00124 1.98289 A14 1.93633 0.00002 0.00002 -0.00072 -0.00071 1.93563 A15 1.89053 -0.00003 0.00002 0.00049 0.00051 1.89103 A16 1.89618 0.00009 0.00000 0.00044 0.00044 1.89662 A17 1.90328 0.00020 0.00005 0.00130 0.00136 1.90464 A18 1.84828 -0.00008 -0.00005 -0.00020 -0.00026 1.84802 A19 1.92258 0.00007 0.00004 -0.00035 -0.00030 1.92228 A20 1.90847 -0.00007 -0.00004 0.00008 0.00005 1.90852 A21 1.98053 -0.00029 -0.00003 -0.00061 -0.00064 1.97989 A22 1.87326 0.00004 0.00002 0.00025 0.00027 1.87352 A23 1.89158 0.00009 0.00001 -0.00020 -0.00019 1.89139 A24 1.88406 0.00017 0.00000 0.00089 0.00089 1.88495 A25 1.91288 -0.00012 -0.00004 -0.00016 -0.00021 1.91268 A26 1.98979 0.00026 0.00001 0.00073 0.00074 1.99053 A27 1.92066 0.00003 0.00003 0.00016 0.00019 1.92085 A28 1.87554 -0.00006 -0.00001 -0.00014 -0.00015 1.87539 A29 1.88237 0.00000 0.00001 -0.00036 -0.00036 1.88201 A30 1.87914 -0.00011 0.00000 -0.00028 -0.00029 1.87885 A31 1.99815 0.00003 -0.00005 0.00091 0.00086 1.99902 A32 1.92651 0.00010 0.00004 0.00039 0.00043 1.92694 A33 1.66400 0.00005 0.00004 0.00211 0.00215 1.66615 A34 1.86482 -0.00012 -0.00002 -0.00126 -0.00127 1.86354 A35 2.04439 -0.00018 0.00001 -0.00372 -0.00371 2.04068 A36 1.96215 0.00015 -0.00002 0.00211 0.00209 1.96424 A37 2.06014 0.00039 0.00002 0.00211 0.00214 2.06227 A38 2.03293 -0.00006 -0.00004 -0.00107 -0.00111 2.03182 A39 2.16631 -0.00032 -0.00006 -0.00019 -0.00025 2.16607 A40 2.01844 -0.00028 -0.00002 -0.00140 -0.00142 2.01703 A41 1.94144 -0.00022 0.00003 -0.00230 -0.00227 1.93916 A42 1.89981 0.00031 0.00001 0.00077 0.00079 1.90059 A43 1.90402 0.00045 0.00005 0.00302 0.00307 1.90709 A44 1.75787 -0.00022 -0.00002 -0.00115 -0.00117 1.75670 A45 1.93417 -0.00003 -0.00006 0.00132 0.00126 1.93543 A46 1.95383 0.00034 0.00000 0.00186 0.00187 1.95569 A47 1.91094 -0.00016 0.00001 -0.00111 -0.00110 1.90984 A48 1.93163 0.00002 0.00000 0.00093 0.00092 1.93255 A49 1.91151 -0.00017 -0.00002 -0.00178 -0.00180 1.90972 A50 1.90499 -0.00012 0.00000 0.00056 0.00056 1.90555 A51 1.84789 0.00006 0.00000 -0.00064 -0.00063 1.84726 A52 1.95964 0.00006 -0.00002 0.00116 0.00113 1.96078 A53 1.89924 0.00003 0.00002 0.00168 0.00171 1.90095 A54 1.93352 0.00005 0.00002 -0.00201 -0.00199 1.93154 A55 1.91293 0.00006 0.00006 -0.00055 -0.00050 1.91243 A56 1.90946 -0.00022 -0.00006 -0.00045 -0.00050 1.90896 A57 1.84548 0.00002 -0.00002 0.00012 0.00009 1.84558 A58 1.96507 -0.00053 -0.00003 -0.00273 -0.00278 1.96228 A59 1.91210 -0.00034 -0.00010 -0.00092 -0.00100 1.91110 A60 1.89486 0.00033 -0.00007 0.00264 0.00258 1.89744 A61 1.92718 0.00066 0.00005 0.00478 0.00484 1.93202 A62 1.92551 0.00019 0.00009 -0.00105 -0.00095 1.92456 A63 1.83435 -0.00030 0.00007 -0.00273 -0.00270 1.83165 A64 1.93392 0.00046 0.00002 0.00030 0.00031 1.93423 A65 1.98352 -0.00057 0.00004 -0.00432 -0.00427 1.97924 A66 1.85624 -0.00009 -0.00008 0.00002 -0.00006 1.85618 A67 1.95847 0.00007 0.00000 0.00173 0.00174 1.96020 A68 1.87427 -0.00011 -0.00003 0.00127 0.00124 1.87551 A69 1.84900 0.00023 0.00003 0.00128 0.00130 1.85030 A70 1.94978 0.00024 0.00004 0.00026 0.00029 1.95007 A71 1.86605 -0.00009 -0.00006 0.00089 0.00083 1.86688 A72 1.93453 0.00003 0.00003 -0.00014 -0.00010 1.93443 A73 1.90879 -0.00004 0.00001 -0.00109 -0.00108 1.90771 A74 1.93757 -0.00019 0.00000 -0.00027 -0.00028 1.93729 A75 1.86352 0.00004 -0.00003 0.00039 0.00035 1.86388 A76 2.20247 -0.00032 0.00000 0.00040 0.00040 2.20287 A77 2.00486 0.00015 0.00000 -0.00035 -0.00035 2.00451 A78 2.06499 0.00018 -0.00001 -0.00019 -0.00019 2.06480 A79 2.16761 -0.00010 0.00001 -0.00248 -0.00247 2.16514 A80 1.85659 0.00018 0.00001 0.00043 0.00043 1.85702 A81 2.20284 -0.00010 0.00000 0.00069 0.00068 2.20352 A82 1.79789 0.00006 0.00002 0.00020 0.00021 1.79810 A83 1.92772 0.00001 0.00006 -0.00128 -0.00122 1.92650 A84 1.97962 -0.00023 -0.00011 -0.00043 -0.00054 1.97908 A85 1.93599 0.00007 0.00007 0.00037 0.00044 1.93643 A86 1.97226 0.00013 -0.00001 0.00112 0.00111 1.97336 A87 1.85236 -0.00002 -0.00001 -0.00002 -0.00003 1.85232 A88 1.82632 -0.00019 -0.00002 0.00137 0.00134 1.82766 A89 1.95616 0.00005 0.00005 -0.00142 -0.00136 1.95479 A90 1.91986 0.00009 -0.00004 0.00124 0.00120 1.92107 A91 1.96928 0.00010 0.00003 -0.00026 -0.00022 1.96906 A92 1.93687 0.00008 0.00001 0.00065 0.00066 1.93753 A93 1.85680 -0.00013 -0.00003 -0.00148 -0.00152 1.85529 A94 1.91230 0.00009 0.00002 0.00019 0.00022 1.91251 A95 1.96185 0.00003 -0.00001 0.00049 0.00048 1.96232 A96 1.93255 -0.00001 0.00001 -0.00034 -0.00033 1.93223 A97 1.86324 -0.00004 0.00000 0.00022 0.00022 1.86346 A98 1.88721 -0.00005 -0.00003 0.00024 0.00021 1.88742 A99 1.90403 -0.00002 0.00001 -0.00078 -0.00078 1.90326 A100 1.64929 0.00030 0.00006 -0.00073 -0.00073 1.64856 A101 1.86585 0.00013 -0.00003 0.00324 0.00318 1.86903 A102 1.92683 0.00003 0.00006 -0.00010 -0.00004 1.92679 A103 1.87473 0.00003 0.00000 0.00033 0.00034 1.87507 A104 1.94143 -0.00002 0.00000 -0.00035 -0.00036 1.94107 A105 1.95254 -0.00018 -0.00001 -0.00193 -0.00191 1.95062 A106 1.90126 0.00000 -0.00001 -0.00110 -0.00111 1.90014 A107 1.88761 -0.00027 -0.00007 0.00173 0.00159 1.88921 A108 1.94694 -0.00016 0.00004 -0.00158 -0.00153 1.94541 A109 1.93164 0.00012 -0.00003 -0.00005 -0.00007 1.93157 A110 1.87673 0.00037 0.00004 0.00269 0.00276 1.87949 A111 1.91514 -0.00003 0.00007 -0.00270 -0.00261 1.91253 A112 1.90480 -0.00003 -0.00004 -0.00006 -0.00011 1.90469 A113 1.72685 0.00024 -0.00001 0.00135 0.00122 1.72807 D1 0.59331 -0.00004 -0.00015 0.00290 0.00275 0.59606 D2 -1.45564 0.00000 -0.00010 0.00299 0.00289 -1.45275 D3 2.71723 -0.00005 -0.00011 0.00266 0.00256 2.71979 D4 -1.47340 -0.00008 -0.00020 0.00015 -0.00005 -1.47345 D5 2.76084 -0.00003 -0.00016 0.00024 0.00008 2.76092 D6 0.65052 -0.00009 -0.00016 -0.00009 -0.00025 0.65027 D7 2.80426 -0.00007 -0.00016 0.00000 -0.00016 2.80410 D8 0.75532 -0.00002 -0.00012 0.00009 -0.00002 0.75529 D9 -1.35500 -0.00008 -0.00012 -0.00023 -0.00036 -1.35536 D10 -1.70273 -0.00016 -0.00023 -0.00324 -0.00347 -1.70620 D11 1.68022 -0.00024 0.00013 -0.00739 -0.00726 1.67297 D12 0.40036 0.00010 -0.00014 0.00032 0.00018 0.40054 D13 -2.49986 0.00003 0.00022 -0.00382 -0.00361 -2.50347 D14 2.37717 -0.00004 -0.00019 -0.00043 -0.00061 2.37656 D15 -0.52306 -0.00012 0.00017 -0.00457 -0.00440 -0.52746 D16 0.85216 -0.00020 0.00006 -0.00807 -0.00802 0.84415 D17 2.95687 -0.00026 0.00003 -0.00878 -0.00875 2.94812 D18 -1.29611 -0.00003 0.00004 -0.00536 -0.00532 -1.30143 D19 3.00755 -0.00039 0.00000 -0.00898 -0.00898 2.99857 D20 -1.17093 -0.00045 -0.00003 -0.00969 -0.00972 -1.18065 D21 0.85927 -0.00023 -0.00001 -0.00627 -0.00628 0.85299 D22 -1.22347 -0.00013 0.00002 -0.00763 -0.00762 -1.23109 D23 0.88124 -0.00018 -0.00001 -0.00834 -0.00835 0.87288 D24 2.91143 0.00004 0.00000 -0.00492 -0.00492 2.90652 D25 1.59939 -0.00003 -0.00007 0.00641 0.00635 1.60574 D26 -0.54036 -0.00005 -0.00012 0.00664 0.00653 -0.53383 D27 -2.60229 0.00001 -0.00009 0.00858 0.00849 -2.59380 D28 -0.57074 0.00020 -0.00003 0.00809 0.00806 -0.56268 D29 -2.71049 0.00017 -0.00008 0.00832 0.00824 -2.70225 D30 1.51076 0.00024 -0.00005 0.01025 0.01021 1.52096 D31 -2.62316 -0.00004 -0.00005 0.00667 0.00662 -2.61654 D32 1.52028 -0.00007 -0.00010 0.00690 0.00680 1.52708 D33 -0.54166 -0.00001 -0.00007 0.00883 0.00876 -0.53289 D34 -2.65815 -0.00011 -0.00002 -0.00123 -0.00124 -2.65939 D35 -0.47368 0.00009 0.00006 -0.00019 -0.00013 -0.47381 D36 1.66234 0.00012 0.00001 0.00049 0.00051 1.66285 D37 -0.51498 -0.00011 -0.00003 -0.00209 -0.00212 -0.51710 D38 1.66949 0.00009 0.00004 -0.00105 -0.00101 1.66848 D39 -2.47767 0.00011 0.00000 -0.00037 -0.00037 -2.47804 D40 1.50663 -0.00022 -0.00008 -0.00245 -0.00252 1.50410 D41 -2.59209 -0.00002 0.00000 -0.00141 -0.00141 -2.59351 D42 -0.45607 0.00001 -0.00005 -0.00073 -0.00078 -0.45685 D43 -0.56730 -0.00004 -0.00008 -0.00063 -0.00071 -0.56801 D44 -2.69053 0.00005 -0.00007 0.00116 0.00109 -2.68945 D45 1.56212 0.00006 -0.00008 0.00205 0.00198 1.56410 D46 -2.73238 0.00000 -0.00007 0.00082 0.00075 -2.73162 D47 1.42758 0.00009 -0.00006 0.00261 0.00255 1.43012 D48 -0.60295 0.00010 -0.00007 0.00350 0.00343 -0.59952 D49 1.54398 -0.00006 -0.00004 0.00013 0.00009 1.54407 D50 -0.57925 0.00003 -0.00003 0.00192 0.00189 -0.57737 D51 -2.60978 0.00004 -0.00004 0.00281 0.00278 -2.60701 D52 -3.06111 0.00005 -0.00032 0.00159 0.00126 -3.05985 D53 1.08353 -0.00001 -0.00033 0.00142 0.00109 1.08462 D54 -1.13454 0.00002 -0.00030 0.00249 0.00219 -1.13235 D55 1.16745 0.00000 -0.00034 0.00143 0.00109 1.16854 D56 -0.97109 -0.00007 -0.00035 0.00127 0.00092 -0.97018 D57 3.09402 -0.00003 -0.00032 0.00234 0.00201 3.09603 D58 -0.93689 0.00002 -0.00029 0.00064 0.00034 -0.93654 D59 -3.07543 -0.00004 -0.00030 0.00047 0.00017 -3.07526 D60 0.98968 -0.00001 -0.00027 0.00154 0.00127 0.99095 D61 3.10317 0.00010 0.00006 0.00663 0.00669 3.10986 D62 -0.99727 0.00012 0.00001 0.00717 0.00718 -0.99009 D63 1.26862 -0.00009 -0.00001 0.00287 0.00286 1.27148 D64 1.00038 0.00009 0.00009 0.00645 0.00653 1.00691 D65 -3.10006 0.00012 0.00004 0.00698 0.00702 -3.09304 D66 -0.83417 -0.00010 0.00002 0.00268 0.00270 -0.83147 D67 -1.11276 0.00004 0.00006 0.00619 0.00625 -1.10651 D68 1.06999 0.00006 0.00001 0.00672 0.00673 1.07672 D69 -2.94730 -0.00016 -0.00001 0.00242 0.00241 -2.94489 D70 1.93646 0.00006 0.00011 -0.00180 -0.00168 1.93477 D71 -0.86926 0.00014 0.00006 0.00188 0.00194 -0.86732 D72 -0.17612 0.00007 0.00015 -0.00272 -0.00257 -0.17869 D73 -2.98184 0.00015 0.00009 0.00096 0.00105 -2.98079 D74 -2.34584 0.00025 0.00018 0.00030 0.00049 -2.34535 D75 1.13162 0.00033 0.00013 0.00398 0.00411 1.13574 D76 -3.10972 -0.00040 0.00040 -0.00816 -0.00776 -3.11748 D77 0.96989 -0.00026 0.00033 -0.00651 -0.00617 0.96372 D78 -1.06578 -0.00029 0.00039 -0.00861 -0.00821 -1.07400 D79 -0.20606 -0.00027 0.00005 -0.00368 -0.00362 -0.20969 D80 -2.40964 -0.00013 -0.00001 -0.00202 -0.00204 -2.41168 D81 1.83787 -0.00016 0.00005 -0.00413 -0.00408 1.83379 D82 1.06197 0.00017 -0.00006 0.00689 0.00683 1.06880 D83 -1.16218 0.00015 -0.00012 0.00780 0.00768 -1.15450 D84 3.09357 0.00023 -0.00013 0.00857 0.00844 3.10201 D85 -2.97411 -0.00001 -0.00003 0.00566 0.00563 -2.96847 D86 1.08493 -0.00004 -0.00009 0.00657 0.00648 1.09141 D87 -0.94251 0.00005 -0.00009 0.00733 0.00724 -0.93527 D88 -1.05408 -0.00005 -0.00006 0.00657 0.00652 -1.04756 D89 3.00496 -0.00008 -0.00012 0.00748 0.00736 3.01233 D90 0.97752 0.00001 -0.00012 0.00825 0.00812 0.98564 D91 1.15670 -0.00001 0.00024 0.01689 0.01713 1.17383 D92 -0.91188 -0.00004 0.00023 0.01618 0.01641 -0.89547 D93 -3.04637 -0.00003 0.00022 0.01710 0.01732 -3.02905 D94 -0.97285 0.00029 0.00026 0.01876 0.01902 -0.95383 D95 -3.04143 0.00026 0.00026 0.01804 0.01830 -3.02313 D96 1.10727 0.00027 0.00024 0.01896 0.01921 1.12647 D97 -2.98607 -0.00010 0.00024 0.01539 0.01563 -2.97044 D98 1.22853 -0.00013 0.00024 0.01467 0.01491 1.24344 D99 -0.90596 -0.00012 0.00023 0.01559 0.01582 -0.89014 D100 1.08023 0.00028 0.00012 -0.00266 -0.00255 1.07768 D101 -1.04054 0.00014 0.00005 -0.00388 -0.00384 -1.04438 D102 -3.06231 0.00007 0.00005 -0.00388 -0.00383 -3.06614 D103 -3.08006 0.00019 0.00013 -0.00407 -0.00394 -3.08400 D104 1.08236 0.00005 0.00005 -0.00528 -0.00523 1.07713 D105 -0.93941 -0.00001 0.00006 -0.00528 -0.00523 -0.94463 D106 -1.06438 0.00010 0.00013 -0.00550 -0.00537 -1.06976 D107 3.09804 -0.00004 0.00005 -0.00672 -0.00667 3.09137 D108 1.07627 -0.00011 0.00006 -0.00672 -0.00666 1.06961 D109 -0.47007 -0.00001 -0.00011 0.00888 0.00877 -0.46131 D110 1.68164 0.00023 -0.00014 0.01246 0.01233 1.69396 D111 -2.60726 -0.00013 -0.00015 0.01016 0.00999 -2.59727 D112 1.64284 0.00011 -0.00006 0.01140 0.01134 1.65418 D113 -2.48863 0.00034 -0.00009 0.01498 0.01490 -2.47373 D114 -0.49434 -0.00001 -0.00010 0.01268 0.01256 -0.48178 D115 -2.62426 0.00005 -0.00008 0.01098 0.01089 -2.61337 D116 -0.47255 0.00028 -0.00012 0.01455 0.01445 -0.45810 D117 1.52174 -0.00007 -0.00012 0.01226 0.01212 1.53386 D118 -0.56184 -0.00007 0.00011 -0.01033 -0.01023 -0.57207 D119 1.67595 -0.00040 0.00019 -0.01452 -0.01433 1.66162 D120 -2.58227 -0.00015 0.00020 -0.01125 -0.01104 -2.59331 D121 -2.70512 0.00027 0.00022 -0.01071 -0.01050 -2.71562 D122 -0.46732 -0.00007 0.00030 -0.01489 -0.01461 -0.48193 D123 1.55764 0.00019 0.00032 -0.01162 -0.01131 1.54632 D124 1.55799 0.00013 0.00006 -0.00957 -0.00951 1.54849 D125 -2.48740 -0.00020 0.00014 -0.01376 -0.01361 -2.50101 D126 -0.46243 0.00005 0.00015 -0.01049 -0.01032 -0.47275 D127 1.43985 0.00027 0.00045 -0.01344 -0.01298 1.42687 D128 -2.66943 -0.00019 0.00037 -0.01426 -0.01388 -2.68331 D129 -0.59306 0.00020 0.00054 -0.01462 -0.01407 -0.60713 D130 -1.84797 0.00024 -0.00060 0.02345 0.02286 -1.82512 D131 2.27420 0.00056 -0.00057 0.02578 0.02523 2.29943 D132 0.19672 -0.00015 -0.00071 0.02224 0.02153 0.21824 D133 -0.90904 0.00025 0.00012 -0.00201 -0.00189 -0.91093 D134 -2.99673 0.00021 0.00012 -0.00138 -0.00126 -2.99800 D135 1.26172 0.00020 0.00017 -0.00228 -0.00211 1.25961 D136 -3.12038 0.00003 0.00005 -0.00028 -0.00022 -3.12060 D137 1.07511 -0.00001 0.00005 0.00035 0.00040 1.07551 D138 -0.94962 -0.00003 0.00010 -0.00055 -0.00044 -0.95006 D139 1.12265 -0.00002 0.00006 -0.00349 -0.00342 1.11922 D140 -0.96505 -0.00006 0.00006 -0.00286 -0.00280 -0.96785 D141 -2.98978 -0.00007 0.00012 -0.00376 -0.00364 -2.99343 D142 1.84627 0.00012 -0.00019 0.00240 0.00221 1.84848 D143 -1.13374 0.00007 -0.00010 0.00338 0.00328 -1.13046 D144 -2.37461 0.00013 -0.00023 0.00296 0.00273 -2.37188 D145 0.92857 0.00008 -0.00014 0.00394 0.00379 0.93236 D146 -0.32279 0.00004 -0.00026 0.00259 0.00233 -0.32046 D147 2.98039 -0.00001 -0.00018 0.00358 0.00340 2.98379 D148 -2.68920 0.00007 0.00006 0.00440 0.00447 -2.68473 D149 0.04965 0.00003 0.00013 -0.00025 -0.00011 0.04954 D150 0.28582 0.00012 -0.00003 0.00338 0.00336 0.28918 D151 3.02467 0.00007 0.00004 -0.00127 -0.00123 3.02345 D152 0.54081 -0.00006 -0.00010 0.00258 0.00248 0.54329 D153 -1.52764 -0.00017 -0.00021 0.00264 0.00242 -1.52521 D154 2.67871 0.00001 -0.00016 0.00384 0.00368 2.68238 D155 -2.25611 0.00002 -0.00016 0.00715 0.00700 -2.24911 D156 1.95863 -0.00009 -0.00027 0.00721 0.00694 1.96557 D157 -0.11821 0.00009 -0.00022 0.00841 0.00819 -0.11002 D158 0.03456 -0.00010 0.00007 -0.00638 -0.00631 0.02825 D159 2.16575 -0.00010 0.00014 -0.00736 -0.00722 2.15853 D160 -2.03544 -0.00014 0.00012 -0.00897 -0.00885 -2.04429 D161 2.09722 -0.00002 0.00018 -0.00759 -0.00741 2.08981 D162 -2.05478 -0.00003 0.00025 -0.00857 -0.00832 -2.06310 D163 0.02721 -0.00007 0.00023 -0.01018 -0.00995 0.01726 D164 -2.10827 0.00008 0.00020 -0.00660 -0.00640 -2.11466 D165 0.02292 0.00007 0.00027 -0.00759 -0.00731 0.01561 D166 2.10492 0.00003 0.00025 -0.00919 -0.00894 2.09598 D167 0.90209 0.00009 -0.00015 0.00165 0.00147 0.90356 D168 -1.21195 0.00001 -0.00016 0.00012 -0.00005 -1.21199 D169 3.00040 -0.00002 -0.00017 0.00131 0.00112 3.00152 D170 -0.84855 0.00013 -0.00036 0.01551 0.01515 -0.83340 D171 -2.90894 -0.00006 -0.00039 0.01206 0.01168 -2.89727 D172 1.24982 0.00000 -0.00034 0.01325 0.01291 1.26273 D173 1.25621 0.00025 -0.00031 0.01723 0.01691 1.27311 D174 -0.80419 0.00006 -0.00034 0.01378 0.01343 -0.79076 D175 -2.92861 0.00012 -0.00029 0.01497 0.01467 -2.91394 D176 -2.89627 0.00011 -0.00034 0.01420 0.01386 -2.88241 D177 1.32651 -0.00008 -0.00037 0.01075 0.01039 1.33690 D178 -0.79790 -0.00002 -0.00032 0.01194 0.01162 -0.78628 D179 0.38221 0.00003 0.00066 -0.02332 -0.02266 0.35955 D180 2.48698 -0.00010 0.00069 -0.02271 -0.02202 2.46496 D181 -1.72646 0.00007 0.00070 -0.02271 -0.02200 -1.74846 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.109052 0.001800 NO RMS Displacement 0.015205 0.001200 NO Predicted change in Energy=-6.111566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.176910 1.825766 -1.528017 2 6 0 2.634405 1.680280 0.355309 3 6 0 3.684194 0.522433 0.512620 4 6 0 0.078435 0.762324 1.878806 5 6 0 3.797017 0.164805 -2.074364 6 6 0 4.965634 -1.415796 -0.571460 7 6 0 3.728439 -0.491604 -0.689737 8 6 0 1.272940 1.482175 -0.355023 9 6 0 -0.063296 1.162625 0.386785 10 6 0 -1.055546 -0.157545 2.383031 11 6 0 -2.385988 0.138349 1.689712 12 6 0 -2.318219 -0.100069 0.151553 13 6 0 -0.856719 0.069244 -0.420375 14 6 0 -0.095527 -1.302053 -0.528461 15 6 0 1.299733 -1.122951 -1.045287 16 6 0 2.426893 -1.205466 -0.326009 17 6 0 2.527900 -1.556575 1.148273 18 6 0 3.404773 -0.403790 1.724652 19 1 0 -0.946120 0.445636 -1.441941 20 6 0 -0.778797 2.545994 0.300687 21 16 0 -2.992013 -1.800612 -0.247485 22 6 0 -4.740096 -1.274196 -0.204729 23 6 0 -4.864462 -0.059829 -1.116876 24 16 0 -3.505139 1.111001 -0.706041 25 1 0 3.105373 2.470073 -0.235674 26 1 0 2.447774 2.092757 1.353869 27 1 0 4.653589 1.021549 0.628323 28 1 0 1.029806 0.272032 2.059541 29 1 0 0.093328 1.677285 2.481492 30 1 0 3.740733 -0.599664 -2.857521 31 1 0 4.759247 0.676750 -2.186176 32 1 0 3.007012 0.892280 -2.247995 33 1 0 4.965772 -2.136195 -1.395807 34 1 0 5.009187 -1.983645 0.359446 35 1 0 5.884754 -0.824113 -0.642905 36 1 0 -1.172719 -0.031896 3.464381 37 1 0 -0.796889 -1.210802 2.230757 38 1 0 -2.665341 1.176096 1.887361 39 1 0 -3.187336 -0.470982 2.116255 40 1 0 -0.661882 -1.927556 -1.225219 41 1 0 -0.093384 -1.820781 0.429953 42 1 0 1.365045 -0.752590 -2.064741 43 1 0 3.021850 -2.526297 1.276649 44 1 0 1.558927 -1.642840 1.639976 45 1 0 2.917515 0.130169 2.544180 46 1 0 4.345161 -0.789923 2.126285 47 1 0 -0.127238 3.322912 0.716248 48 1 0 -1.704418 2.571787 0.874855 49 1 0 -0.996082 2.804057 -0.736909 50 1 0 -5.040599 -1.032781 0.818906 51 1 0 -5.343692 -2.113102 -0.561980 52 1 0 -5.812320 0.463179 -0.960040 53 1 0 -4.788172 -0.355878 -2.165672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4964298 0.1478055 0.1426832 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2530.0350687560 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2529.9538900740 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.37D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.010373 -0.000362 0.000129 Ang= -1.19 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 25754700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2720 973. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2074 1271. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.87413899 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000241043 0.000141989 0.000223983 2 6 0.000004578 -0.000061222 0.000130472 3 6 0.000378498 -0.000017423 -0.000151180 4 6 0.000101147 -0.000059009 0.000017161 5 6 0.000048983 0.000052485 -0.000000196 6 6 -0.000042256 0.000039493 0.000004935 7 6 0.000076722 0.000130060 -0.000200008 8 6 0.000202851 -0.000216577 -0.000192951 9 6 -0.000128315 0.000211360 0.000155049 10 6 -0.000134662 -0.000009033 -0.000118445 11 6 -0.000099067 0.000042445 -0.000126271 12 6 -0.000054470 -0.000276093 0.000339286 13 6 0.000230202 0.000055292 -0.000129777 14 6 0.000037180 -0.000315324 0.000130773 15 6 0.000023339 0.000216526 -0.000182850 16 6 -0.000178963 -0.000506596 -0.000044694 17 6 0.000064904 0.000122896 0.000249449 18 6 -0.000241284 0.000218669 0.000072352 19 1 -0.000075564 -0.000015539 0.000020839 20 6 -0.000065655 0.000110175 -0.000143893 21 16 0.000067355 0.000356908 -0.000090017 22 6 -0.000008269 0.000227978 -0.000140910 23 6 0.000038008 -0.000080044 -0.000073089 24 16 0.000229201 0.000003374 -0.000084818 25 1 -0.000004665 -0.000092868 -0.000059581 26 1 0.000056059 0.000003560 -0.000031166 27 1 0.000046313 -0.000022640 0.000079564 28 1 0.000004770 -0.000243133 -0.000025414 29 1 -0.000059748 0.000110204 -0.000048855 30 1 0.000004773 0.000030058 -0.000025865 31 1 -0.000007104 -0.000030591 -0.000016725 32 1 -0.000004935 0.000020636 -0.000089766 33 1 -0.000023948 -0.000016221 0.000006741 34 1 -0.000048710 0.000003757 -0.000020506 35 1 0.000009293 -0.000003683 0.000020268 36 1 -0.000003214 -0.000123816 0.000045815 37 1 -0.000104786 -0.000063388 -0.000030607 38 1 -0.000007475 0.000009150 0.000070438 39 1 -0.000040621 0.000086847 -0.000024612 40 1 -0.000024157 -0.000133382 0.000125695 41 1 0.000057090 0.000016391 0.000175052 42 1 -0.000057896 -0.000007033 0.000132361 43 1 -0.000021542 0.000020148 0.000028365 44 1 0.000123881 0.000016559 -0.000006582 45 1 -0.000108936 0.000076906 0.000014800 46 1 0.000016879 -0.000023556 0.000016351 47 1 0.000052422 -0.000120625 -0.000031195 48 1 -0.000047370 0.000059295 0.000004197 49 1 -0.000094719 0.000101582 -0.000232514 50 1 -0.000036750 -0.000071663 0.000095927 51 1 0.000028903 0.000028431 0.000052984 52 1 0.000014093 0.000005907 0.000140292 53 1 0.000048679 -0.000009619 -0.000030659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506596 RMS 0.000122415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505510 RMS 0.000124265 Search for a local minimum. Step number 11 out of a maximum of 318 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 3 5 7 8 6 9 10 11 DE= -4.23D-05 DEPred=-6.11D-05 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.4142D-01 3.5739D-01 Trust test= 6.93D-01 RLast= 1.19D-01 DXMaxT set to 1.41D-01 ITU= 1 1 0 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00225 0.00231 0.00267 0.00301 0.00371 Eigenvalues --- 0.00408 0.00461 0.00628 0.00804 0.00991 Eigenvalues --- 0.01151 0.01462 0.01644 0.01759 0.01963 Eigenvalues --- 0.02202 0.02476 0.02743 0.02880 0.03397 Eigenvalues --- 0.03681 0.03797 0.03840 0.04001 0.04087 Eigenvalues --- 0.04203 0.04280 0.04343 0.04537 0.04660 Eigenvalues --- 0.04777 0.04829 0.04934 0.05022 0.05130 Eigenvalues --- 0.05178 0.05234 0.05296 0.05374 0.05480 Eigenvalues --- 0.05574 0.05603 0.05640 0.05696 0.05789 Eigenvalues --- 0.05868 0.05916 0.06229 0.06292 0.06517 Eigenvalues --- 0.06955 0.07080 0.07127 0.07587 0.07787 Eigenvalues --- 0.08002 0.08117 0.08238 0.08331 0.08487 Eigenvalues --- 0.08542 0.08852 0.09185 0.09585 0.09779 Eigenvalues --- 0.09887 0.10220 0.10745 0.10815 0.10912 Eigenvalues --- 0.11057 0.11120 0.11606 0.11969 0.12431 Eigenvalues --- 0.12690 0.14340 0.15519 0.15631 0.15918 Eigenvalues --- 0.15980 0.15992 0.16000 0.16001 0.16008 Eigenvalues --- 0.16042 0.16066 0.16440 0.16789 0.17969 Eigenvalues --- 0.19009 0.19693 0.20170 0.20419 0.20689 Eigenvalues --- 0.21217 0.21636 0.22129 0.23543 0.24257 Eigenvalues --- 0.24496 0.24998 0.25045 0.25226 0.25717 Eigenvalues --- 0.26242 0.26560 0.26595 0.27248 0.27369 Eigenvalues --- 0.27446 0.27787 0.28642 0.28727 0.28842 Eigenvalues --- 0.29420 0.29765 0.29999 0.30223 0.31411 Eigenvalues --- 0.32294 0.33510 0.33591 0.33818 0.33858 Eigenvalues --- 0.33871 0.33889 0.33996 0.34021 0.34028 Eigenvalues --- 0.34034 0.34059 0.34070 0.34082 0.34086 Eigenvalues --- 0.34139 0.34161 0.34177 0.34191 0.34211 Eigenvalues --- 0.34319 0.34325 0.34372 0.34433 0.34477 Eigenvalues --- 0.34687 0.34842 0.34966 0.35058 0.36541 Eigenvalues --- 0.36894 0.54396 0.86293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.40894795D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69004 0.35282 -0.04286 Iteration 1 RMS(Cart)= 0.01089193 RMS(Int)= 0.00003543 Iteration 2 RMS(Cart)= 0.00006543 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31689 -0.00032 0.00027 -0.00048 -0.00021 2.31668 R2 2.96838 0.00020 0.00028 -0.00027 0.00001 2.96839 R3 2.92597 -0.00003 0.00018 -0.00039 -0.00021 2.92576 R4 2.06564 0.00004 -0.00010 0.00021 0.00011 2.06575 R5 2.07190 -0.00005 0.00013 -0.00026 -0.00013 2.07176 R6 2.97348 -0.00016 -0.00017 0.00036 0.00019 2.97367 R7 2.93059 0.00036 -0.00051 0.00137 0.00086 2.93145 R8 2.07201 -0.00008 -0.00008 0.00002 -0.00006 2.07195 R9 2.93148 0.00004 0.00038 -0.00069 -0.00032 2.93117 R10 2.91919 0.00009 -0.00035 0.00061 0.00026 2.91946 R11 2.05116 -0.00024 -0.00020 0.00013 -0.00007 2.05109 R12 2.07061 0.00004 -0.00002 0.00008 0.00007 2.07068 R13 2.89860 0.00010 0.00050 -0.00058 -0.00008 2.89852 R14 2.07088 0.00000 -0.00012 0.00023 0.00011 2.07099 R15 2.07050 -0.00001 0.00010 -0.00019 -0.00008 2.07042 R16 2.05579 0.00002 -0.00014 0.00012 -0.00002 2.05577 R17 2.92680 0.00003 0.00001 -0.00001 0.00000 2.92680 R18 2.06882 -0.00002 0.00004 -0.00004 0.00000 2.06881 R19 2.06226 0.00003 0.00004 -0.00009 -0.00005 2.06221 R20 2.07007 -0.00002 -0.00001 -0.00003 -0.00004 2.07003 R21 2.88820 0.00027 -0.00024 0.00120 0.00097 2.88917 R22 2.95059 -0.00004 0.00058 -0.00095 -0.00037 2.95022 R23 2.97385 0.00035 -0.00016 0.00144 0.00128 2.97513 R24 2.94765 0.00016 0.00035 -0.00040 -0.00006 2.94759 R25 2.88969 -0.00007 -0.00045 0.00084 0.00041 2.89009 R26 2.06908 0.00002 0.00003 0.00000 0.00003 2.06912 R27 2.06961 -0.00008 -0.00023 0.00020 -0.00003 2.06958 R28 2.94420 0.00026 0.00050 -0.00034 0.00016 2.94436 R29 2.06493 -0.00006 -0.00005 -0.00004 -0.00009 2.06484 R30 2.06611 -0.00005 0.00002 -0.00007 -0.00005 2.06606 R31 2.98299 -0.00017 -0.00099 0.00119 0.00019 2.98318 R32 3.53792 -0.00015 0.00067 -0.00230 -0.00163 3.53629 R33 3.59094 0.00014 -0.00047 0.00134 0.00086 3.59181 R34 2.97087 -0.00003 -0.00028 0.00070 0.00041 2.97128 R35 2.06427 -0.00007 0.00021 -0.00038 -0.00017 2.06410 R36 2.83203 0.00017 -0.00013 0.00026 0.00014 2.83217 R37 2.06792 0.00011 0.00013 0.00001 0.00014 2.06806 R38 2.05940 0.00004 -0.00016 0.00026 0.00010 2.05950 R39 2.53157 -0.00012 0.00013 -0.00026 -0.00013 2.53144 R40 2.05339 -0.00011 0.00018 -0.00051 -0.00033 2.05307 R41 2.87026 -0.00003 0.00024 -0.00043 -0.00019 2.87007 R42 2.94581 0.00016 -0.00062 0.00119 0.00057 2.94638 R43 2.07081 0.00004 -0.00015 0.00030 0.00015 2.07095 R44 2.05982 -0.00007 0.00014 -0.00023 -0.00009 2.05973 R45 2.06505 0.00003 -0.00009 0.00024 0.00015 2.06520 R46 2.06555 -0.00003 0.00005 -0.00015 -0.00009 2.06545 R47 2.07080 -0.00003 0.00002 -0.00007 -0.00005 2.07075 R48 2.05894 -0.00002 -0.00001 -0.00002 -0.00002 2.05892 R49 2.06181 -0.00006 0.00003 -0.00014 -0.00011 2.06170 R50 3.45088 -0.00013 -0.00022 0.00007 -0.00014 3.45074 R51 2.87969 0.00007 0.00010 -0.00007 0.00004 2.87972 R52 2.06699 0.00006 -0.00004 0.00012 0.00007 2.06707 R53 2.06640 0.00005 0.00004 -0.00004 0.00000 2.06639 R54 3.47801 0.00012 -0.00063 0.00193 0.00130 3.47931 R55 2.06713 -0.00003 -0.00001 -0.00009 -0.00010 2.06703 R56 2.06443 0.00004 0.00002 -0.00003 0.00000 2.06442 A1 2.14038 0.00004 0.00025 -0.00025 0.00000 2.14038 A2 1.87421 -0.00003 -0.00106 0.00179 0.00073 1.87494 A3 1.87534 0.00009 0.00040 -0.00027 0.00014 1.87548 A4 1.79596 -0.00006 -0.00024 -0.00002 -0.00025 1.79570 A5 1.89261 -0.00003 0.00023 -0.00044 -0.00022 1.89239 A6 1.86913 -0.00003 0.00039 -0.00087 -0.00048 1.86865 A7 2.00126 -0.00005 0.00060 -0.00029 0.00030 2.00156 A8 1.98024 0.00017 0.00035 -0.00074 -0.00038 1.97985 A9 1.83993 0.00000 -0.00021 0.00064 0.00043 1.84037 A10 1.78992 -0.00004 -0.00036 0.00009 -0.00027 1.78965 A11 1.92744 -0.00003 -0.00024 0.00003 -0.00021 1.92723 A12 1.92698 -0.00006 -0.00016 0.00027 0.00011 1.92708 A13 1.98289 0.00003 0.00052 -0.00009 0.00040 1.98329 A14 1.93563 0.00011 0.00016 0.00020 0.00036 1.93599 A15 1.89103 -0.00009 -0.00023 -0.00036 -0.00058 1.89045 A16 1.89662 -0.00015 -0.00013 0.00035 0.00023 1.89685 A17 1.90464 0.00015 -0.00064 0.00057 -0.00005 1.90459 A18 1.84802 -0.00003 0.00029 -0.00071 -0.00043 1.84759 A19 1.92228 0.00003 -0.00008 0.00004 -0.00005 1.92223 A20 1.90852 -0.00001 0.00013 -0.00022 -0.00009 1.90843 A21 1.97989 0.00004 0.00032 -0.00007 0.00025 1.98014 A22 1.87352 -0.00001 -0.00014 0.00001 -0.00014 1.87339 A23 1.89139 0.00000 0.00001 0.00018 0.00020 1.89159 A24 1.88495 -0.00005 -0.00026 0.00007 -0.00019 1.88476 A25 1.91268 -0.00001 0.00024 -0.00014 0.00010 1.91277 A26 1.99053 -0.00002 -0.00029 0.00054 0.00025 1.99078 A27 1.92085 0.00002 -0.00018 0.00012 -0.00006 1.92079 A28 1.87539 0.00002 0.00007 -0.00007 0.00000 1.87539 A29 1.88201 0.00000 0.00008 -0.00022 -0.00014 1.88187 A30 1.87885 -0.00001 0.00010 -0.00026 -0.00016 1.87869 A31 1.99902 -0.00006 -0.00005 0.00080 0.00075 1.99976 A32 1.92694 0.00000 -0.00031 0.00001 -0.00030 1.92663 A33 1.66615 0.00002 -0.00084 0.00050 -0.00034 1.66581 A34 1.86354 0.00002 0.00047 -0.00119 -0.00072 1.86282 A35 2.04068 0.00008 0.00112 -0.00076 0.00037 2.04105 A36 1.96424 -0.00006 -0.00058 0.00091 0.00033 1.96457 A37 2.06227 -0.00016 -0.00076 0.00116 0.00039 2.06266 A38 2.03182 -0.00020 0.00050 -0.00110 -0.00061 2.03121 A39 2.16607 0.00037 0.00032 0.00069 0.00101 2.16708 A40 2.01703 0.00028 0.00052 0.00012 0.00064 2.01767 A41 1.93916 -0.00005 0.00058 -0.00029 0.00028 1.93944 A42 1.90059 -0.00027 -0.00029 -0.00105 -0.00134 1.89925 A43 1.90709 -0.00016 -0.00113 0.00063 -0.00050 1.90659 A44 1.75670 -0.00012 0.00045 -0.00207 -0.00163 1.75507 A45 1.93543 0.00033 -0.00015 0.00270 0.00256 1.93798 A46 1.95569 0.00027 -0.00057 0.00220 0.00161 1.95730 A47 1.90984 0.00008 0.00029 -0.00014 0.00016 1.91000 A48 1.93255 -0.00015 -0.00027 0.00019 -0.00008 1.93248 A49 1.90972 -0.00009 0.00062 -0.00131 -0.00068 1.90904 A50 1.90555 -0.00016 -0.00019 -0.00049 -0.00067 1.90488 A51 1.84726 0.00002 0.00018 -0.00065 -0.00047 1.84679 A52 1.96078 -0.00005 -0.00029 0.00080 0.00049 1.96126 A53 1.90095 0.00011 -0.00059 0.00205 0.00146 1.90241 A54 1.93154 -0.00013 0.00052 -0.00262 -0.00209 1.92945 A55 1.91243 -0.00008 -0.00008 0.00042 0.00035 1.91278 A56 1.90896 0.00016 0.00039 -0.00069 -0.00029 1.90867 A57 1.84558 -0.00001 0.00006 0.00003 0.00008 1.84566 A58 1.96228 0.00005 0.00098 -0.00126 -0.00031 1.96197 A59 1.91110 0.00035 0.00070 -0.00044 0.00027 1.91137 A60 1.89744 -0.00003 -0.00052 0.00327 0.00276 1.90020 A61 1.93202 -0.00051 -0.00169 -0.00050 -0.00218 1.92984 A62 1.92456 0.00005 -0.00005 -0.00009 -0.00013 1.92443 A63 1.83165 0.00009 0.00057 -0.00088 -0.00034 1.83131 A64 1.93423 0.00025 -0.00018 0.00288 0.00268 1.93691 A65 1.97924 0.00022 0.00115 -0.00194 -0.00078 1.97846 A66 1.85618 0.00000 0.00033 0.00028 0.00061 1.85679 A67 1.96020 -0.00046 -0.00055 -0.00206 -0.00261 1.95759 A68 1.87551 0.00004 -0.00028 0.00078 0.00051 1.87602 A69 1.85030 -0.00005 -0.00051 0.00021 -0.00030 1.85001 A70 1.95007 -0.00026 -0.00023 0.00043 0.00019 1.95026 A71 1.86688 -0.00005 -0.00003 0.00025 0.00022 1.86710 A72 1.93443 0.00020 -0.00011 0.00025 0.00015 1.93458 A73 1.90771 0.00008 0.00028 -0.00017 0.00012 1.90784 A74 1.93729 0.00014 0.00008 -0.00021 -0.00013 1.93715 A75 1.86388 -0.00011 0.00002 -0.00060 -0.00057 1.86330 A76 2.20287 0.00039 -0.00012 0.00001 -0.00012 2.20275 A77 2.00451 -0.00025 0.00012 -0.00026 -0.00014 2.00437 A78 2.06480 -0.00013 0.00009 0.00036 0.00046 2.06526 A79 2.16514 -0.00011 0.00072 -0.00064 0.00008 2.16522 A80 1.85702 -0.00003 -0.00018 0.00017 -0.00001 1.85702 A81 2.20352 0.00018 -0.00020 0.00039 0.00019 2.20371 A82 1.79810 0.00001 -0.00013 0.00000 -0.00013 1.79797 A83 1.92650 0.00002 0.00013 -0.00059 -0.00046 1.92603 A84 1.97908 -0.00007 0.00062 -0.00086 -0.00023 1.97884 A85 1.93643 -0.00002 -0.00040 0.00039 -0.00001 1.93641 A86 1.97336 0.00006 -0.00030 0.00088 0.00058 1.97395 A87 1.85232 0.00000 0.00007 0.00016 0.00022 1.85255 A88 1.82766 -0.00006 -0.00035 0.00027 -0.00008 1.82759 A89 1.95479 0.00006 0.00022 -0.00031 -0.00010 1.95470 A90 1.92107 0.00001 -0.00023 0.00084 0.00061 1.92168 A91 1.96906 0.00001 -0.00004 0.00000 -0.00003 1.96902 A92 1.93753 0.00002 -0.00023 0.00043 0.00019 1.93773 A93 1.85529 -0.00004 0.00060 -0.00115 -0.00055 1.85474 A94 1.91251 0.00013 -0.00016 0.00055 0.00038 1.91290 A95 1.96232 -0.00009 -0.00010 0.00003 -0.00007 1.96225 A96 1.93223 0.00016 0.00004 0.00056 0.00060 1.93283 A97 1.86346 -0.00006 -0.00006 -0.00033 -0.00039 1.86307 A98 1.88742 -0.00020 0.00007 -0.00104 -0.00096 1.88646 A99 1.90326 0.00004 0.00020 0.00015 0.00035 1.90361 A100 1.64856 -0.00003 0.00001 0.00058 0.00056 1.64912 A101 1.86903 0.00004 -0.00087 0.00240 0.00152 1.87055 A102 1.92679 0.00002 -0.00021 0.00041 0.00020 1.92700 A103 1.87507 -0.00005 -0.00009 -0.00032 -0.00041 1.87465 A104 1.94107 0.00004 0.00013 0.00010 0.00023 1.94129 A105 1.95062 -0.00001 0.00062 -0.00146 -0.00083 1.94979 A106 1.90014 -0.00004 0.00040 -0.00108 -0.00069 1.89946 A107 1.88921 0.00003 -0.00021 0.00102 0.00079 1.88999 A108 1.94541 -0.00006 0.00032 -0.00159 -0.00127 1.94414 A109 1.93157 -0.00002 0.00016 0.00016 0.00032 1.93189 A110 1.87949 0.00011 -0.00102 0.00247 0.00146 1.88095 A111 1.91253 -0.00006 0.00052 -0.00173 -0.00120 1.91132 A112 1.90469 0.00000 0.00020 -0.00027 -0.00007 1.90462 A113 1.72807 -0.00014 -0.00034 0.00059 0.00020 1.72827 D1 0.59606 -0.00001 -0.00028 0.00056 0.00028 0.59634 D2 -1.45275 -0.00004 -0.00050 0.00120 0.00070 -1.45205 D3 2.71979 -0.00007 -0.00037 0.00087 0.00050 2.72029 D4 -1.47345 0.00007 0.00082 -0.00085 -0.00003 -1.47348 D5 2.76092 0.00003 0.00060 -0.00020 0.00040 2.76132 D6 0.65027 0.00001 0.00073 -0.00053 0.00020 0.65047 D7 2.80410 0.00008 0.00069 -0.00059 0.00010 2.80421 D8 0.75529 0.00004 0.00047 0.00005 0.00052 0.75582 D9 -1.35536 0.00001 0.00060 -0.00028 0.00033 -1.35503 D10 -1.70620 0.00020 0.00199 0.00287 0.00486 -1.70134 D11 1.67297 0.00016 0.00174 -0.00085 0.00089 1.67386 D12 0.40054 0.00014 0.00052 0.00510 0.00562 0.40617 D13 -2.50347 0.00010 0.00026 0.00139 0.00165 -2.50182 D14 2.37656 0.00006 0.00093 0.00394 0.00488 2.38144 D15 -0.52746 0.00002 0.00068 0.00023 0.00091 -0.52655 D16 0.84415 -0.00002 0.00226 -0.00071 0.00155 0.84570 D17 2.94812 -0.00003 0.00260 -0.00170 0.00090 2.94902 D18 -1.30143 -0.00009 0.00147 -0.00045 0.00102 -1.30041 D19 2.99857 0.00014 0.00279 -0.00173 0.00106 2.99962 D20 -1.18065 0.00012 0.00312 -0.00271 0.00041 -1.18024 D21 0.85299 0.00006 0.00200 -0.00147 0.00053 0.85352 D22 -1.23109 0.00004 0.00230 -0.00136 0.00094 -1.23015 D23 0.87288 0.00002 0.00264 -0.00235 0.00029 0.87317 D24 2.90652 -0.00004 0.00151 -0.00110 0.00041 2.90693 D25 1.60574 -0.00005 -0.00170 0.00116 -0.00053 1.60521 D26 -0.53383 -0.00006 -0.00155 0.00117 -0.00038 -0.53421 D27 -2.59380 -0.00005 -0.00229 0.00225 -0.00004 -2.59384 D28 -0.56268 -0.00006 -0.00238 0.00188 -0.00050 -0.56318 D29 -2.70225 -0.00006 -0.00224 0.00188 -0.00035 -2.70261 D30 1.52096 -0.00006 -0.00297 0.00297 -0.00001 1.52096 D31 -2.61654 0.00002 -0.00184 0.00168 -0.00016 -2.61670 D32 1.52708 0.00002 -0.00169 0.00168 -0.00001 1.52707 D33 -0.53289 0.00002 -0.00243 0.00277 0.00034 -0.53256 D34 -2.65939 0.00012 0.00045 -0.01036 -0.00991 -2.66930 D35 -0.47381 0.00009 -0.00019 -0.00965 -0.00984 -0.48365 D36 1.66285 0.00029 -0.00020 -0.00716 -0.00736 1.65549 D37 -0.51710 0.00002 0.00078 -0.00981 -0.00903 -0.52613 D38 1.66848 -0.00001 0.00014 -0.00910 -0.00896 1.65952 D39 -2.47804 0.00019 0.00013 -0.00661 -0.00648 -2.48453 D40 1.50410 -0.00002 0.00109 -0.01077 -0.00968 1.49442 D41 -2.59351 -0.00005 0.00044 -0.01006 -0.00962 -2.60312 D42 -0.45685 0.00015 0.00043 -0.00757 -0.00714 -0.46398 D43 -0.56801 0.00018 0.00053 0.01198 0.01252 -0.55549 D44 -2.68945 0.00005 -0.00008 0.01228 0.01220 -2.67724 D45 1.56410 0.00006 -0.00031 0.01304 0.01273 1.57682 D46 -2.73162 0.00014 0.00006 0.01152 0.01159 -2.72004 D47 1.43012 0.00001 -0.00055 0.01182 0.01127 1.44140 D48 -0.59952 0.00002 -0.00078 0.01258 0.01180 -0.58772 D49 1.54407 0.00018 0.00012 0.01187 0.01200 1.55607 D50 -0.57737 0.00006 -0.00048 0.01217 0.01168 -0.56568 D51 -2.60701 0.00007 -0.00072 0.01293 0.01220 -2.59480 D52 -3.05985 -0.00004 0.00088 0.00148 0.00236 -3.05749 D53 1.08462 -0.00001 0.00097 0.00183 0.00280 1.08742 D54 -1.13235 -0.00001 0.00050 0.00219 0.00269 -1.12966 D55 1.16854 -0.00003 0.00103 0.00158 0.00261 1.17115 D56 -0.97018 0.00000 0.00112 0.00193 0.00305 -0.96713 D57 3.09603 0.00000 0.00065 0.00229 0.00294 3.09897 D58 -0.93654 0.00002 0.00106 0.00170 0.00276 -0.93378 D59 -3.07526 0.00005 0.00115 0.00204 0.00319 -3.07206 D60 0.99095 0.00005 0.00068 0.00241 0.00309 0.99404 D61 3.10986 0.00000 -0.00231 -0.00005 -0.00236 3.10750 D62 -0.99009 -0.00006 -0.00226 0.00015 -0.00211 -0.99220 D63 1.27148 0.00001 -0.00085 -0.00111 -0.00195 1.26953 D64 1.00691 0.00000 -0.00238 -0.00022 -0.00260 1.00432 D65 -3.09304 -0.00007 -0.00233 -0.00002 -0.00235 -3.09538 D66 -0.83147 0.00001 -0.00092 -0.00127 -0.00219 -0.83366 D67 -1.10651 0.00001 -0.00217 -0.00034 -0.00251 -1.10902 D68 1.07672 -0.00006 -0.00212 -0.00014 -0.00226 1.07446 D69 -2.94489 0.00002 -0.00071 -0.00139 -0.00211 -2.94700 D70 1.93477 0.00002 0.00007 -0.00005 0.00002 1.93480 D71 -0.86732 -0.00013 -0.00083 0.00005 -0.00078 -0.86810 D72 -0.17869 0.00005 0.00021 -0.00101 -0.00080 -0.17949 D73 -2.98079 -0.00010 -0.00069 -0.00091 -0.00160 -2.98239 D74 -2.34535 0.00001 -0.00087 0.00048 -0.00039 -2.34574 D75 1.13574 -0.00014 -0.00177 0.00058 -0.00119 1.13455 D76 -3.11748 0.00011 0.00082 -0.00544 -0.00463 -3.12210 D77 0.96372 0.00009 0.00059 -0.00568 -0.00508 0.95864 D78 -1.07400 -0.00016 0.00098 -0.00795 -0.00697 -1.08097 D79 -0.20969 0.00015 0.00091 -0.00151 -0.00060 -0.21029 D80 -2.41168 0.00013 0.00068 -0.00174 -0.00105 -2.41273 D81 1.83379 -0.00012 0.00107 -0.00402 -0.00295 1.83085 D82 1.06880 -0.00029 -0.00187 -0.00099 -0.00287 1.06593 D83 -1.15450 -0.00006 -0.00190 0.00098 -0.00093 -1.15543 D84 3.10201 -0.00012 -0.00211 0.00159 -0.00053 3.10148 D85 -2.96847 -0.00009 -0.00164 -0.00056 -0.00221 -2.97068 D86 1.09141 0.00014 -0.00167 0.00140 -0.00027 1.09115 D87 -0.93527 0.00009 -0.00188 0.00201 0.00014 -0.93513 D88 -1.04756 -0.00015 -0.00179 -0.00131 -0.00311 -1.05066 D89 3.01233 0.00009 -0.00182 0.00066 -0.00116 3.01117 D90 0.98564 0.00003 -0.00203 0.00127 -0.00076 0.98489 D91 1.17383 0.00003 -0.00625 -0.00046 -0.00670 1.16713 D92 -0.89547 0.00007 -0.00600 -0.00043 -0.00642 -0.90189 D93 -3.02905 -0.00003 -0.00623 -0.00105 -0.00727 -3.03632 D94 -0.95383 -0.00011 -0.00694 0.00093 -0.00601 -0.95984 D95 -3.02313 -0.00007 -0.00670 0.00097 -0.00573 -3.02886 D96 1.12647 -0.00018 -0.00692 0.00035 -0.00658 1.11989 D97 -2.97044 0.00001 -0.00582 0.00023 -0.00559 -2.97604 D98 1.24344 0.00004 -0.00558 0.00026 -0.00532 1.23813 D99 -0.89014 -0.00006 -0.00580 -0.00036 -0.00617 -0.89630 D100 1.07768 -0.00024 0.00029 -0.00105 -0.00076 1.07692 D101 -1.04438 -0.00018 0.00099 -0.00352 -0.00254 -1.04691 D102 -3.06614 -0.00016 0.00097 -0.00328 -0.00231 -3.06845 D103 -3.08400 -0.00002 0.00071 -0.00067 0.00004 -3.08396 D104 1.07713 0.00004 0.00141 -0.00315 -0.00174 1.07539 D105 -0.94463 0.00006 0.00139 -0.00290 -0.00152 -0.94615 D106 -1.06976 -0.00012 0.00116 -0.00244 -0.00128 -1.07103 D107 3.09137 -0.00007 0.00186 -0.00491 -0.00305 3.08832 D108 1.06961 -0.00004 0.00184 -0.00467 -0.00283 1.06678 D109 -0.46131 0.00005 -0.00229 -0.00983 -0.01212 -0.47343 D110 1.69396 -0.00031 -0.00327 -0.01167 -0.01494 1.67903 D111 -2.59727 -0.00003 -0.00251 -0.01119 -0.01370 -2.61096 D112 1.65418 0.00010 -0.00329 -0.00641 -0.00969 1.64449 D113 -2.47373 -0.00026 -0.00427 -0.00824 -0.01251 -2.48625 D114 -0.48178 0.00002 -0.00350 -0.00776 -0.01127 -0.49305 D115 -2.61337 0.00013 -0.00304 -0.00653 -0.00956 -2.62293 D116 -0.45810 -0.00023 -0.00402 -0.00836 -0.01238 -0.47048 D117 1.53386 0.00005 -0.00326 -0.00788 -0.01114 1.52272 D118 -0.57207 0.00022 0.00275 0.01123 0.01398 -0.55809 D119 1.66162 0.00036 0.00370 0.00931 0.01301 1.67464 D120 -2.59331 0.00007 0.00261 0.00891 0.01152 -2.58178 D121 -2.71562 0.00010 0.00238 0.01306 0.01544 -2.70018 D122 -0.48193 0.00024 0.00333 0.01115 0.01448 -0.46745 D123 1.54632 -0.00005 0.00225 0.01075 0.01299 1.55931 D124 1.54849 0.00026 0.00272 0.01449 0.01721 1.56570 D125 -2.50101 0.00039 0.00367 0.01258 0.01625 -2.48476 D126 -0.47275 0.00010 0.00258 0.01217 0.01476 -0.45799 D127 1.42687 0.00007 0.00224 -0.00141 0.00084 1.42771 D128 -2.68331 0.00003 0.00281 -0.00366 -0.00086 -2.68417 D129 -0.60713 -0.00011 0.00221 -0.00453 -0.00232 -0.60945 D130 -1.82512 -0.00032 -0.00470 0.00828 0.00357 -1.82155 D131 2.29943 -0.00040 -0.00555 0.00772 0.00219 2.30162 D132 0.21824 0.00012 -0.00384 0.00886 0.00502 0.22326 D133 -0.91093 -0.00012 0.00012 -0.00075 -0.00064 -0.91157 D134 -2.99800 -0.00004 -0.00008 -0.00096 -0.00104 -2.99904 D135 1.25961 0.00002 -0.00003 -0.00053 -0.00057 1.25904 D136 -3.12060 -0.00026 -0.00012 -0.00135 -0.00146 -3.12206 D137 1.07551 -0.00018 -0.00031 -0.00155 -0.00186 1.07365 D138 -0.95006 -0.00013 -0.00027 -0.00112 -0.00138 -0.95145 D139 1.11922 -0.00003 0.00081 -0.00132 -0.00051 1.11871 D140 -0.96785 0.00005 0.00062 -0.00152 -0.00091 -0.96876 D141 -2.99343 0.00010 0.00066 -0.00109 -0.00043 -2.99386 D142 1.84848 0.00015 0.00008 0.00052 0.00060 1.84907 D143 -1.13046 0.00010 -0.00060 -0.00030 -0.00090 -1.13136 D144 -2.37188 -0.00002 0.00007 0.00099 0.00107 -2.37082 D145 0.93236 -0.00007 -0.00060 0.00017 -0.00043 0.93193 D146 -0.32046 -0.00003 0.00033 0.00003 0.00036 -0.32010 D147 2.98379 -0.00007 -0.00035 -0.00079 -0.00114 2.98265 D148 -2.68473 -0.00003 -0.00163 0.00076 -0.00087 -2.68560 D149 0.04954 0.00009 -0.00049 0.00054 0.00005 0.04959 D150 0.28918 0.00001 -0.00094 0.00156 0.00063 0.28980 D151 3.02345 0.00013 0.00021 0.00134 0.00154 3.02499 D152 0.54329 0.00002 -0.00038 0.00078 0.00040 0.54369 D153 -1.52521 0.00003 0.00010 0.00060 0.00070 -1.52452 D154 2.68238 0.00007 -0.00049 0.00139 0.00089 2.68327 D155 -2.24911 -0.00005 -0.00154 0.00115 -0.00040 -2.24951 D156 1.96557 -0.00005 -0.00106 0.00097 -0.00010 1.96547 D157 -0.11002 -0.00001 -0.00165 0.00175 0.00010 -0.10992 D158 0.02825 -0.00003 0.00168 -0.00168 0.00000 0.02826 D159 2.15853 0.00001 0.00169 -0.00188 -0.00019 2.15834 D160 -2.04429 -0.00002 0.00227 -0.00305 -0.00078 -2.04507 D161 2.08981 -0.00001 0.00157 -0.00219 -0.00062 2.08919 D162 -2.06310 0.00003 0.00158 -0.00239 -0.00081 -2.06391 D163 0.01726 0.00000 0.00216 -0.00356 -0.00140 0.01586 D164 -2.11466 0.00002 0.00117 -0.00112 0.00005 -2.11461 D165 0.01561 0.00006 0.00118 -0.00132 -0.00014 0.01547 D166 2.09598 0.00003 0.00177 -0.00249 -0.00073 2.09525 D167 0.90356 0.00002 0.00014 -0.00167 -0.00153 0.90203 D168 -1.21199 -0.00006 0.00065 -0.00352 -0.00287 -1.21486 D169 3.00152 0.00000 0.00035 -0.00225 -0.00191 2.99961 D170 -0.83340 0.00004 -0.00326 0.00897 0.00572 -0.82768 D171 -2.89727 -0.00008 -0.00207 0.00625 0.00419 -2.89308 D172 1.26273 -0.00003 -0.00266 0.00758 0.00493 1.26766 D173 1.27311 0.00010 -0.00399 0.01105 0.00706 1.28018 D174 -0.79076 -0.00002 -0.00280 0.00833 0.00553 -0.78522 D175 -2.91394 0.00003 -0.00339 0.00967 0.00627 -2.90767 D176 -2.88241 0.00008 -0.00295 0.00870 0.00576 -2.87666 D177 1.33690 -0.00004 -0.00176 0.00598 0.00423 1.34113 D178 -0.78628 0.00001 -0.00235 0.00732 0.00496 -0.78132 D179 0.35955 -0.00012 0.00440 -0.01101 -0.00661 0.35294 D180 2.46496 -0.00011 0.00408 -0.01092 -0.00684 2.45811 D181 -1.74846 -0.00008 0.00402 -0.01079 -0.00676 -1.75522 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.055230 0.001800 NO RMS Displacement 0.010885 0.001200 NO Predicted change in Energy=-2.929369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.181354 1.807103 -1.545732 2 6 0 2.639082 1.681401 0.338942 3 6 0 3.685808 0.522267 0.506883 4 6 0 0.078514 0.786951 1.872616 5 6 0 3.798414 0.137256 -2.076861 6 6 0 4.960996 -1.430775 -0.557357 7 6 0 3.726734 -0.503961 -0.685338 8 6 0 1.276505 1.479998 -0.368081 9 6 0 -0.060723 1.172732 0.376715 10 6 0 -1.066437 -0.112319 2.389477 11 6 0 -2.391855 0.179588 1.684472 12 6 0 -2.320149 -0.089991 0.151558 13 6 0 -0.858056 0.074062 -0.420671 14 6 0 -0.100427 -1.300458 -0.515187 15 6 0 1.295318 -1.130514 -1.034008 16 6 0 2.422249 -1.209652 -0.314122 17 6 0 2.522650 -1.547065 1.163292 18 6 0 3.403831 -0.391530 1.728302 19 1 0 -0.946020 0.440424 -1.445904 20 6 0 -0.767789 2.559590 0.278454 21 16 0 -2.980876 -1.802293 -0.213563 22 6 0 -4.732884 -1.288328 -0.185718 23 6 0 -4.865940 -0.092527 -1.120908 24 16 0 -3.511660 1.094381 -0.737394 25 1 0 3.111151 2.464544 -0.260067 26 1 0 2.454307 2.104324 1.333394 27 1 0 4.656807 1.019394 0.617263 28 1 0 1.023904 0.286850 2.057580 29 1 0 0.106386 1.708534 2.464725 30 1 0 3.737113 -0.635220 -2.851824 31 1 0 4.763702 0.641969 -2.194606 32 1 0 3.012995 0.867869 -2.257910 33 1 0 4.957850 -2.161095 -1.372919 34 1 0 5.004134 -1.987431 0.380275 35 1 0 5.881932 -0.843037 -0.637156 36 1 0 -1.187927 0.036057 3.467482 37 1 0 -0.816405 -1.170706 2.260211 38 1 0 -2.666393 1.222419 1.860683 39 1 0 -3.197789 -0.417111 2.120073 40 1 0 -0.668677 -1.931752 -1.205265 41 1 0 -0.099464 -1.809772 0.448321 42 1 0 1.361338 -0.771502 -2.057283 43 1 0 3.013728 -2.517165 1.300208 44 1 0 1.553497 -1.625804 1.655795 45 1 0 2.918610 0.152044 2.542808 46 1 0 4.342779 -0.776821 2.133957 47 1 0 -0.114326 3.335546 0.692746 48 1 0 -1.696146 2.594145 0.847699 49 1 0 -0.977773 2.813435 -0.761622 50 1 0 -5.038721 -1.030818 0.832442 51 1 0 -5.328763 -2.138564 -0.528857 52 1 0 -5.817066 0.426679 -0.971784 53 1 0 -4.790064 -0.408027 -2.164046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4954470 0.1478218 0.1427122 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.6112899031 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2529.5301401489 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.37D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006810 0.000148 0.000154 Ang= 0.78 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 25807467. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2868 214. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2924 2169. Error on total polarization charges = 0.01155 SCF Done: E(RB3LYP) = -1651.87414117 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000164114 0.000099094 -0.000180627 2 6 -0.000083128 -0.000261945 -0.000026652 3 6 0.000328063 -0.000003854 0.000063353 4 6 -0.000001417 -0.000081023 -0.000226055 5 6 0.000067981 -0.000040396 -0.000026906 6 6 -0.000045983 0.000047188 0.000081206 7 6 -0.000074407 0.000033702 -0.000051077 8 6 0.000425885 0.000155080 0.000433235 9 6 -0.000189626 0.000161483 0.000092727 10 6 0.000069421 -0.000013869 -0.000071802 11 6 0.000131047 -0.000099278 0.000136326 12 6 -0.000112761 -0.000195819 0.000045470 13 6 0.000063637 0.000339680 -0.000153816 14 6 0.000119742 -0.000013496 -0.000151169 15 6 -0.000066574 0.000199022 0.000044498 16 6 -0.000011298 -0.000216997 -0.000144821 17 6 0.000135894 0.000260228 0.000069074 18 6 -0.000221211 0.000026497 0.000032414 19 1 -0.000114783 -0.000012606 -0.000092899 20 6 0.000108466 -0.000388006 0.000088328 21 16 0.000006348 -0.000286517 0.000360996 22 6 -0.000177617 0.000266431 -0.000083950 23 6 0.000046364 0.000002035 -0.000087894 24 16 -0.000350539 0.000338161 -0.000363216 25 1 0.000005276 -0.000019382 -0.000024997 26 1 -0.000023880 0.000034203 -0.000020653 27 1 0.000009201 -0.000045671 0.000047385 28 1 0.000029622 -0.000168773 -0.000004953 29 1 -0.000020944 0.000129587 -0.000035945 30 1 -0.000026034 0.000008887 -0.000046581 31 1 -0.000009562 -0.000016736 -0.000040526 32 1 -0.000014186 -0.000035746 -0.000030798 33 1 -0.000010439 -0.000023577 0.000001312 34 1 -0.000051597 -0.000001698 0.000010536 35 1 -0.000011381 -0.000005644 -0.000003244 36 1 0.000017792 -0.000117278 0.000049584 37 1 0.000153749 0.000068797 0.000090425 38 1 -0.000003826 0.000026994 0.000108250 39 1 0.000004448 -0.000038640 0.000019951 40 1 -0.000057249 -0.000035089 -0.000079147 41 1 -0.000174634 -0.000001135 0.000064330 42 1 -0.000003859 -0.000001984 0.000008540 43 1 -0.000059235 -0.000025076 0.000005754 44 1 0.000053305 -0.000007823 0.000025037 45 1 -0.000026063 0.000021582 0.000019207 46 1 0.000073828 0.000024092 0.000005789 47 1 0.000046645 -0.000039700 -0.000031828 48 1 0.000088232 -0.000009948 0.000042003 49 1 0.000040615 -0.000019534 -0.000025952 50 1 0.000005377 -0.000062791 -0.000014089 51 1 0.000019428 0.000020638 0.000062954 52 1 0.000030023 0.000011514 0.000027145 53 1 0.000025959 0.000015132 -0.000016233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433235 RMS 0.000124587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513709 RMS 0.000097491 Search for a local minimum. Step number 12 out of a maximum of 318 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 3 5 7 8 6 9 10 11 12 DE= -2.19D-06 DEPred=-2.93D-05 R= 7.47D-02 Trust test= 7.47D-02 RLast= 8.06D-02 DXMaxT set to 7.07D-02 ITU= -1 1 1 0 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00226 0.00242 0.00268 0.00312 0.00372 Eigenvalues --- 0.00401 0.00508 0.00630 0.00805 0.00991 Eigenvalues --- 0.01172 0.01472 0.01639 0.01791 0.01982 Eigenvalues --- 0.02281 0.02565 0.02725 0.02914 0.03402 Eigenvalues --- 0.03719 0.03774 0.03885 0.04043 0.04101 Eigenvalues --- 0.04193 0.04278 0.04318 0.04515 0.04667 Eigenvalues --- 0.04764 0.04911 0.04959 0.05038 0.05125 Eigenvalues --- 0.05171 0.05240 0.05294 0.05388 0.05493 Eigenvalues --- 0.05587 0.05602 0.05638 0.05711 0.05811 Eigenvalues --- 0.05912 0.05978 0.06242 0.06352 0.06540 Eigenvalues --- 0.06940 0.07080 0.07166 0.07653 0.07784 Eigenvalues --- 0.08047 0.08147 0.08236 0.08334 0.08543 Eigenvalues --- 0.08722 0.08950 0.09173 0.09564 0.09770 Eigenvalues --- 0.09858 0.10318 0.10746 0.10782 0.10939 Eigenvalues --- 0.11059 0.11140 0.11670 0.12131 0.12489 Eigenvalues --- 0.12688 0.15114 0.15478 0.15632 0.15929 Eigenvalues --- 0.15965 0.15995 0.15999 0.16002 0.16012 Eigenvalues --- 0.16062 0.16077 0.16454 0.16914 0.18256 Eigenvalues --- 0.19058 0.19710 0.20186 0.20393 0.20811 Eigenvalues --- 0.21289 0.21878 0.22584 0.23530 0.24354 Eigenvalues --- 0.24479 0.24895 0.25058 0.25384 0.25622 Eigenvalues --- 0.26520 0.26571 0.26866 0.27285 0.27428 Eigenvalues --- 0.27503 0.28087 0.28394 0.28905 0.29004 Eigenvalues --- 0.29375 0.29741 0.30007 0.30336 0.31357 Eigenvalues --- 0.32217 0.33513 0.33564 0.33817 0.33855 Eigenvalues --- 0.33869 0.33901 0.33995 0.34022 0.34024 Eigenvalues --- 0.34034 0.34058 0.34072 0.34084 0.34094 Eigenvalues --- 0.34140 0.34164 0.34179 0.34204 0.34250 Eigenvalues --- 0.34319 0.34346 0.34388 0.34431 0.34502 Eigenvalues --- 0.34731 0.34833 0.34990 0.35038 0.36387 Eigenvalues --- 0.36879 0.54372 0.86141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-8.58312262D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50579 0.35842 0.12785 0.00793 Iteration 1 RMS(Cart)= 0.00629076 RMS(Int)= 0.00001154 Iteration 2 RMS(Cart)= 0.00002033 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31668 -0.00011 0.00015 -0.00030 -0.00015 2.31653 R2 2.96839 0.00012 0.00015 0.00004 0.00018 2.96857 R3 2.92576 -0.00009 0.00012 -0.00048 -0.00036 2.92540 R4 2.06575 0.00002 -0.00007 0.00018 0.00011 2.06586 R5 2.07176 0.00001 0.00008 -0.00015 -0.00007 2.07169 R6 2.97367 -0.00018 -0.00025 -0.00026 -0.00051 2.97316 R7 2.93145 0.00013 -0.00052 0.00106 0.00054 2.93199 R8 2.07195 -0.00007 -0.00001 -0.00012 -0.00013 2.07183 R9 2.93117 -0.00003 0.00026 -0.00050 -0.00024 2.93093 R10 2.91946 0.00019 -0.00025 0.00055 0.00030 2.91976 R11 2.05109 -0.00017 0.00000 -0.00005 -0.00005 2.05104 R12 2.07068 0.00001 -0.00003 0.00008 0.00005 2.07074 R13 2.89852 0.00010 0.00020 -0.00006 0.00014 2.89866 R14 2.07099 -0.00004 -0.00010 0.00006 -0.00005 2.07094 R15 2.07042 0.00002 0.00008 -0.00007 0.00001 2.07043 R16 2.05577 0.00004 -0.00003 0.00011 0.00008 2.05585 R17 2.92680 0.00005 0.00004 0.00014 0.00019 2.92698 R18 2.06881 -0.00001 0.00000 -0.00004 -0.00004 2.06878 R19 2.06221 0.00005 0.00004 0.00003 0.00007 2.06229 R20 2.07003 0.00000 0.00002 -0.00003 0.00000 2.07002 R21 2.88917 -0.00007 -0.00058 0.00073 0.00016 2.88932 R22 2.95022 0.00007 0.00030 -0.00043 -0.00013 2.95009 R23 2.97513 -0.00051 -0.00063 -0.00031 -0.00093 2.97419 R24 2.94759 0.00028 0.00025 0.00046 0.00071 2.94830 R25 2.89009 -0.00013 -0.00036 0.00022 -0.00013 2.88996 R26 2.06912 0.00000 -0.00001 0.00002 0.00001 2.06913 R27 2.06958 0.00014 -0.00003 0.00027 0.00024 2.06982 R28 2.94436 -0.00039 0.00005 -0.00056 -0.00052 2.94384 R29 2.06484 -0.00010 0.00004 -0.00015 -0.00011 2.06473 R30 2.06606 0.00003 0.00003 0.00000 0.00003 2.06609 R31 2.98318 0.00010 -0.00033 0.00050 0.00017 2.98335 R32 3.53629 0.00018 0.00135 -0.00072 0.00063 3.53692 R33 3.59181 -0.00034 -0.00065 -0.00011 -0.00077 3.59104 R34 2.97128 -0.00006 -0.00039 -0.00017 -0.00056 2.97072 R35 2.06410 -0.00007 0.00013 -0.00028 -0.00015 2.06395 R36 2.83217 0.00005 -0.00006 0.00026 0.00020 2.83237 R37 2.06806 -0.00008 -0.00005 -0.00001 -0.00006 2.06800 R38 2.05950 0.00018 -0.00003 0.00044 0.00040 2.05990 R39 2.53144 -0.00012 0.00007 -0.00028 -0.00021 2.53123 R40 2.05307 -0.00001 0.00022 -0.00028 -0.00007 2.05300 R41 2.87007 -0.00002 0.00020 -0.00026 -0.00006 2.87001 R42 2.94638 0.00001 -0.00044 0.00058 0.00014 2.94653 R43 2.07095 -0.00001 -0.00012 0.00013 0.00001 2.07096 R44 2.05973 -0.00001 0.00008 -0.00008 0.00001 2.05974 R45 2.06520 0.00000 -0.00009 0.00016 0.00006 2.06526 R46 2.06545 0.00000 0.00006 -0.00007 -0.00001 2.06545 R47 2.07075 -0.00001 0.00003 -0.00006 -0.00003 2.07071 R48 2.05892 -0.00003 0.00001 -0.00001 -0.00001 2.05891 R49 2.06170 0.00005 0.00005 -0.00003 0.00002 2.06172 R50 3.45074 -0.00019 -0.00005 -0.00046 -0.00052 3.45022 R51 2.87972 0.00015 0.00001 0.00020 0.00021 2.87993 R52 2.06707 0.00002 -0.00003 0.00012 0.00010 2.06716 R53 2.06639 0.00006 0.00004 0.00009 0.00012 2.06652 R54 3.47931 0.00001 -0.00112 0.00078 -0.00033 3.47898 R55 2.06703 -0.00002 0.00006 -0.00007 -0.00001 2.06702 R56 2.06442 0.00002 0.00004 0.00005 0.00009 2.06451 A1 2.14038 -0.00008 0.00004 -0.00009 -0.00005 2.14033 A2 1.87494 -0.00004 -0.00065 0.00071 0.00006 1.87500 A3 1.87548 0.00007 0.00003 0.00014 0.00017 1.87565 A4 1.79570 0.00001 0.00005 -0.00045 -0.00040 1.79530 A5 1.89239 0.00006 0.00027 0.00026 0.00054 1.89293 A6 1.86865 -0.00002 0.00028 -0.00072 -0.00044 1.86820 A7 2.00156 -0.00009 0.00008 0.00040 0.00048 2.00204 A8 1.97985 0.00016 0.00025 -0.00021 0.00004 1.97989 A9 1.84037 -0.00002 -0.00024 0.00029 0.00005 1.84042 A10 1.78965 -0.00002 -0.00004 -0.00008 -0.00012 1.78953 A11 1.92723 0.00002 0.00005 -0.00023 -0.00018 1.92705 A12 1.92708 -0.00006 -0.00010 -0.00021 -0.00031 1.92677 A13 1.98329 -0.00007 -0.00005 -0.00028 -0.00032 1.98297 A14 1.93599 -0.00007 -0.00007 -0.00060 -0.00067 1.93532 A15 1.89045 0.00011 0.00023 0.00085 0.00108 1.89153 A16 1.89685 0.00009 -0.00017 -0.00073 -0.00090 1.89595 A17 1.90459 -0.00001 -0.00012 0.00145 0.00133 1.90592 A18 1.84759 -0.00004 0.00021 -0.00069 -0.00048 1.84711 A19 1.92223 0.00003 0.00010 0.00024 0.00034 1.92257 A20 1.90843 0.00001 0.00001 -0.00015 -0.00013 1.90829 A21 1.98014 -0.00002 -0.00006 -0.00003 -0.00008 1.98006 A22 1.87339 -0.00001 0.00004 0.00001 0.00005 1.87344 A23 1.89159 0.00001 -0.00006 0.00019 0.00013 1.89172 A24 1.88476 -0.00001 -0.00003 -0.00027 -0.00030 1.88445 A25 1.91277 -0.00002 -0.00005 -0.00011 -0.00016 1.91261 A26 1.99078 -0.00002 -0.00021 0.00022 0.00000 1.99079 A27 1.92079 0.00000 0.00003 0.00010 0.00013 1.92092 A28 1.87539 0.00002 0.00002 -0.00001 0.00000 1.87539 A29 1.88187 0.00002 0.00013 -0.00001 0.00011 1.88198 A30 1.87869 0.00000 0.00012 -0.00020 -0.00008 1.87860 A31 1.99976 -0.00012 -0.00053 0.00003 -0.00050 1.99926 A32 1.92663 0.00001 0.00012 -0.00014 -0.00001 1.92662 A33 1.66581 0.00004 -0.00009 -0.00013 -0.00022 1.66559 A34 1.86282 0.00012 0.00052 -0.00009 0.00043 1.86325 A35 2.04105 0.00002 0.00033 0.00025 0.00057 2.04162 A36 1.96457 -0.00009 -0.00046 0.00007 -0.00039 1.96418 A37 2.06266 -0.00019 -0.00047 0.00025 -0.00021 2.06245 A38 2.03121 0.00015 0.00043 -0.00002 0.00041 2.03162 A39 2.16708 0.00001 -0.00051 0.00016 -0.00036 2.16672 A40 2.01767 -0.00001 -0.00014 0.00042 0.00028 2.01795 A41 1.93944 0.00009 0.00020 -0.00054 -0.00034 1.93910 A42 1.89925 0.00014 0.00056 0.00031 0.00088 1.90013 A43 1.90659 -0.00006 -0.00013 -0.00012 -0.00025 1.90633 A44 1.75507 0.00012 0.00095 0.00009 0.00104 1.75611 A45 1.93798 -0.00029 -0.00148 -0.00011 -0.00159 1.93640 A46 1.95730 -0.00013 -0.00105 0.00147 0.00042 1.95773 A47 1.91000 0.00010 0.00008 0.00055 0.00063 1.91063 A48 1.93248 0.00003 -0.00009 -0.00036 -0.00045 1.93203 A49 1.90904 -0.00012 0.00057 -0.00128 -0.00071 1.90833 A50 1.90488 0.00010 0.00026 -0.00046 -0.00020 1.90467 A51 1.84679 0.00002 0.00032 -0.00003 0.00029 1.84708 A52 1.96126 -0.00009 -0.00041 0.00039 -0.00001 1.96125 A53 1.90241 -0.00011 -0.00094 0.00058 -0.00037 1.90204 A54 1.92945 0.00017 0.00132 -0.00097 0.00035 1.92980 A55 1.91278 0.00009 -0.00006 0.00014 0.00008 1.91286 A56 1.90867 -0.00004 0.00017 0.00004 0.00020 1.90887 A57 1.84566 -0.00003 -0.00007 -0.00020 -0.00027 1.84539 A58 1.96197 0.00019 0.00051 -0.00038 0.00014 1.96210 A59 1.91137 -0.00023 -0.00007 -0.00001 -0.00008 1.91129 A60 1.90020 -0.00009 -0.00177 0.00066 -0.00111 1.89909 A61 1.92984 0.00017 0.00045 0.00041 0.00086 1.93070 A62 1.92443 -0.00027 0.00025 -0.00152 -0.00127 1.92316 A63 1.83131 0.00023 0.00058 0.00094 0.00153 1.83284 A64 1.93691 -0.00023 -0.00135 0.00062 -0.00072 1.93619 A65 1.97846 0.00012 0.00100 -0.00024 0.00076 1.97922 A66 1.85679 -0.00009 -0.00035 -0.00066 -0.00101 1.85578 A67 1.95759 0.00016 0.00106 -0.00033 0.00073 1.95832 A68 1.87602 0.00003 -0.00044 0.00011 -0.00033 1.87569 A69 1.85001 0.00000 -0.00001 0.00048 0.00047 1.85047 A70 1.95026 -0.00007 -0.00011 -0.00049 -0.00060 1.94966 A71 1.86710 -0.00005 -0.00026 -0.00013 -0.00039 1.86671 A72 1.93458 0.00002 -0.00004 0.00030 0.00026 1.93485 A73 1.90784 0.00007 0.00010 0.00027 0.00036 1.90820 A74 1.93715 0.00004 0.00010 0.00035 0.00046 1.93761 A75 1.86330 0.00001 0.00021 -0.00030 -0.00009 1.86321 A76 2.20275 0.00009 0.00000 0.00020 0.00021 2.20296 A77 2.00437 -0.00007 0.00011 -0.00041 -0.00030 2.00407 A78 2.06526 -0.00003 -0.00020 0.00013 -0.00007 2.06518 A79 2.16522 -0.00004 0.00030 -0.00010 0.00020 2.16542 A80 1.85702 -0.00004 -0.00005 0.00012 0.00007 1.85709 A81 2.20371 0.00009 -0.00019 0.00042 0.00023 2.20395 A82 1.79797 0.00001 0.00005 -0.00004 0.00001 1.79798 A83 1.92603 0.00004 0.00044 -0.00001 0.00043 1.92646 A84 1.97884 -0.00005 0.00010 -0.00074 -0.00064 1.97821 A85 1.93641 0.00001 0.00000 0.00018 0.00018 1.93659 A86 1.97395 0.00001 -0.00045 0.00051 0.00006 1.97401 A87 1.85255 -0.00002 -0.00012 0.00010 -0.00002 1.85253 A88 1.82759 -0.00006 -0.00016 -0.00021 -0.00037 1.82722 A89 1.95470 0.00005 0.00027 0.00030 0.00057 1.95527 A90 1.92168 -0.00002 -0.00049 0.00019 -0.00030 1.92138 A91 1.96902 0.00002 0.00007 0.00015 0.00022 1.96924 A92 1.93773 0.00001 -0.00018 0.00006 -0.00012 1.93761 A93 1.85474 0.00000 0.00045 -0.00047 -0.00001 1.85472 A94 1.91290 0.00010 -0.00020 0.00078 0.00058 1.91348 A95 1.96225 -0.00003 -0.00004 -0.00019 -0.00022 1.96203 A96 1.93283 -0.00001 -0.00024 0.00041 0.00017 1.93300 A97 1.86307 0.00001 0.00016 -0.00002 0.00014 1.86321 A98 1.88646 -0.00005 0.00042 -0.00101 -0.00059 1.88587 A99 1.90361 -0.00002 -0.00006 -0.00004 -0.00010 1.90351 A100 1.64912 -0.00018 -0.00014 0.00004 -0.00008 1.64904 A101 1.87055 0.00004 -0.00120 0.00129 0.00010 1.87064 A102 1.92700 0.00009 -0.00005 0.00068 0.00063 1.92762 A103 1.87465 -0.00010 0.00016 -0.00058 -0.00043 1.87422 A104 1.94129 -0.00008 -0.00007 0.00004 -0.00003 1.94127 A105 1.94979 0.00005 0.00067 -0.00074 -0.00008 1.94971 A106 1.89946 0.00001 0.00048 -0.00067 -0.00018 1.89927 A107 1.88999 0.00001 -0.00066 0.00040 -0.00023 1.88976 A108 1.94414 -0.00003 0.00086 -0.00098 -0.00013 1.94402 A109 1.93189 0.00004 -0.00017 0.00026 0.00008 1.93198 A110 1.88095 -0.00003 -0.00106 0.00140 0.00033 1.88128 A111 1.91132 0.00002 0.00100 -0.00079 0.00021 1.91153 A112 1.90462 -0.00001 0.00002 -0.00026 -0.00024 1.90438 A113 1.72827 -0.00012 -0.00027 -0.00036 -0.00060 1.72768 D1 0.59634 -0.00003 -0.00062 -0.00263 -0.00324 0.59310 D2 -1.45205 -0.00006 -0.00081 -0.00266 -0.00347 -1.45552 D3 2.72029 -0.00007 -0.00067 -0.00247 -0.00314 2.71715 D4 -1.47348 0.00006 -0.00013 -0.00259 -0.00271 -1.47619 D5 2.76132 0.00002 -0.00032 -0.00261 -0.00294 2.75838 D6 0.65047 0.00001 -0.00018 -0.00243 -0.00261 0.64786 D7 2.80421 0.00006 -0.00015 -0.00217 -0.00232 2.80189 D8 0.75582 0.00003 -0.00034 -0.00220 -0.00254 0.75328 D9 -1.35503 0.00002 -0.00020 -0.00201 -0.00222 -1.35725 D10 -1.70134 0.00012 -0.00210 0.00480 0.00270 -1.69864 D11 1.67386 0.00021 0.00064 0.00280 0.00344 1.67729 D12 0.40617 0.00001 -0.00291 0.00531 0.00240 0.40856 D13 -2.50182 0.00010 -0.00017 0.00331 0.00314 -2.49868 D14 2.38144 0.00002 -0.00247 0.00440 0.00193 2.38336 D15 -0.52655 0.00011 0.00027 0.00239 0.00267 -0.52388 D16 0.84570 -0.00009 0.00036 0.00050 0.00087 0.84657 D17 2.94902 -0.00001 0.00076 0.00030 0.00107 2.95009 D18 -1.30041 -0.00009 0.00025 0.00028 0.00053 -1.29988 D19 2.99962 0.00005 0.00070 0.00041 0.00111 3.00073 D20 -1.18024 0.00014 0.00110 0.00021 0.00131 -1.17893 D21 0.85352 0.00006 0.00058 0.00019 0.00077 0.85429 D22 -1.23015 -0.00002 0.00058 0.00002 0.00061 -1.22954 D23 0.87317 0.00006 0.00098 -0.00017 0.00081 0.87398 D24 2.90693 -0.00001 0.00047 -0.00020 0.00027 2.90719 D25 1.60521 -0.00002 -0.00065 0.00006 -0.00059 1.60461 D26 -0.53421 -0.00003 -0.00078 -0.00016 -0.00095 -0.53516 D27 -2.59384 -0.00005 -0.00120 0.00011 -0.00109 -2.59493 D28 -0.56318 0.00001 -0.00087 -0.00026 -0.00112 -0.56431 D29 -2.70261 0.00000 -0.00100 -0.00047 -0.00148 -2.70408 D30 1.52096 -0.00002 -0.00142 -0.00021 -0.00162 1.51933 D31 -2.61670 0.00002 -0.00086 0.00014 -0.00072 -2.61741 D32 1.52707 0.00001 -0.00100 -0.00007 -0.00107 1.52600 D33 -0.53256 -0.00001 -0.00141 0.00020 -0.00121 -0.53377 D34 -2.66930 0.00001 0.00505 -0.00070 0.00436 -2.66494 D35 -0.48365 -0.00001 0.00492 -0.00098 0.00395 -0.47971 D36 1.65549 -0.00022 0.00358 -0.00125 0.00233 1.65781 D37 -0.52613 0.00001 0.00473 -0.00231 0.00242 -0.52371 D38 1.65952 0.00000 0.00460 -0.00259 0.00201 1.66153 D39 -2.48453 -0.00021 0.00325 -0.00286 0.00039 -2.48414 D40 1.49442 -0.00001 0.00507 -0.00297 0.00210 1.49652 D41 -2.60312 -0.00003 0.00494 -0.00326 0.00169 -2.60144 D42 -0.46398 -0.00024 0.00360 -0.00353 0.00007 -0.46391 D43 -0.55549 -0.00020 -0.00615 0.00172 -0.00443 -0.55992 D44 -2.67724 -0.00003 -0.00623 0.00198 -0.00425 -2.68149 D45 1.57682 -0.00013 -0.00661 0.00190 -0.00472 1.57211 D46 -2.72004 -0.00011 -0.00588 0.00323 -0.00265 -2.72269 D47 1.44140 0.00005 -0.00596 0.00349 -0.00247 1.43893 D48 -0.58772 -0.00005 -0.00635 0.00341 -0.00294 -0.59066 D49 1.55607 -0.00010 -0.00597 0.00367 -0.00230 1.55377 D50 -0.56568 0.00006 -0.00605 0.00393 -0.00212 -0.56780 D51 -2.59480 -0.00004 -0.00644 0.00385 -0.00259 -2.59739 D52 -3.05749 0.00001 -0.00157 0.00007 -0.00151 -3.05899 D53 1.08742 -0.00002 -0.00177 0.00029 -0.00148 1.08594 D54 -1.12966 -0.00001 -0.00185 0.00009 -0.00175 -1.13141 D55 1.17115 -0.00001 -0.00169 0.00001 -0.00169 1.16946 D56 -0.96713 -0.00003 -0.00189 0.00023 -0.00166 -0.96880 D57 3.09897 -0.00003 -0.00196 0.00003 -0.00194 3.09704 D58 -0.93378 0.00002 -0.00163 0.00048 -0.00115 -0.93493 D59 -3.07206 -0.00001 -0.00182 0.00070 -0.00113 -3.07319 D60 0.99404 0.00000 -0.00190 0.00050 -0.00140 0.99265 D61 3.10750 0.00001 0.00030 -0.00226 -0.00196 3.10554 D62 -0.99220 -0.00005 0.00007 -0.00237 -0.00230 -0.99450 D63 1.26953 0.00000 0.00057 -0.00207 -0.00150 1.26802 D64 1.00432 0.00002 0.00046 -0.00231 -0.00185 1.00246 D65 -3.09538 -0.00004 0.00023 -0.00242 -0.00219 -3.09758 D66 -0.83366 0.00001 0.00073 -0.00212 -0.00139 -0.83505 D67 -1.10902 0.00002 0.00044 -0.00228 -0.00184 -1.11087 D68 1.07446 -0.00003 0.00021 -0.00239 -0.00218 1.07228 D69 -2.94700 0.00002 0.00071 -0.00209 -0.00138 -2.94838 D70 1.93480 -0.00004 0.00030 0.00094 0.00124 1.93603 D71 -0.86810 -0.00009 0.00016 -0.00040 -0.00024 -0.86834 D72 -0.17949 0.00007 0.00085 0.00088 0.00173 -0.17776 D73 -2.98239 0.00002 0.00072 -0.00045 0.00026 -2.98213 D74 -2.34574 -0.00003 0.00026 0.00074 0.00100 -2.34475 D75 1.13455 -0.00009 0.00012 -0.00060 -0.00047 1.13407 D76 -3.12210 0.00010 0.00364 -0.00204 0.00159 -3.12051 D77 0.95864 0.00004 0.00359 -0.00154 0.00205 0.96068 D78 -1.08097 0.00033 0.00485 -0.00142 0.00343 -1.07754 D79 -0.21029 -0.00004 0.00083 -0.00004 0.00079 -0.20950 D80 -2.41273 -0.00009 0.00079 0.00046 0.00124 -2.41149 D81 1.83085 0.00020 0.00204 0.00058 0.00263 1.83347 D82 1.06593 0.00008 0.00045 0.00130 0.00175 1.06767 D83 -1.15543 -0.00004 -0.00067 0.00142 0.00075 -1.15468 D84 3.10148 -0.00005 -0.00098 0.00138 0.00040 3.10188 D85 -2.97068 0.00008 0.00031 0.00135 0.00166 -2.96902 D86 1.09115 -0.00004 -0.00081 0.00148 0.00066 1.09181 D87 -0.93513 -0.00005 -0.00112 0.00144 0.00032 -0.93482 D88 -1.05066 0.00005 0.00061 0.00134 0.00195 -1.04872 D89 3.01117 -0.00008 -0.00051 0.00146 0.00095 3.01212 D90 0.98489 -0.00009 -0.00082 0.00142 0.00060 0.98549 D91 1.16713 0.00004 0.00116 -0.00514 -0.00398 1.16315 D92 -0.90189 -0.00002 0.00112 -0.00552 -0.00440 -0.90630 D93 -3.03632 0.00003 0.00140 -0.00564 -0.00424 -3.04056 D94 -0.95984 -0.00006 0.00058 -0.00580 -0.00522 -0.96506 D95 -3.02886 -0.00013 0.00054 -0.00618 -0.00564 -3.03450 D96 1.11989 -0.00007 0.00082 -0.00630 -0.00547 1.11442 D97 -2.97604 0.00006 0.00082 -0.00567 -0.00485 -2.98088 D98 1.23813 -0.00001 0.00078 -0.00605 -0.00527 1.23286 D99 -0.89630 0.00005 0.00107 -0.00617 -0.00510 -0.90141 D100 1.07692 0.00005 0.00081 -0.00242 -0.00160 1.07532 D101 -1.04691 0.00006 0.00181 -0.00325 -0.00144 -1.04835 D102 -3.06845 0.00006 0.00170 -0.00280 -0.00109 -3.06955 D103 -3.08396 0.00001 0.00061 -0.00163 -0.00102 -3.08498 D104 1.07539 0.00002 0.00161 -0.00247 -0.00086 1.07454 D105 -0.94615 0.00002 0.00150 -0.00201 -0.00051 -0.94666 D106 -1.07103 0.00002 0.00145 -0.00263 -0.00117 -1.07221 D107 3.08832 0.00004 0.00245 -0.00346 -0.00101 3.08731 D108 1.06678 0.00004 0.00234 -0.00301 -0.00066 1.06611 D109 -0.47343 0.00004 0.00472 0.00259 0.00731 -0.46612 D110 1.67903 0.00022 0.00561 0.00285 0.00845 1.68747 D111 -2.61096 0.00032 0.00530 0.00432 0.00962 -2.60134 D112 1.64449 -0.00009 0.00321 0.00369 0.00689 1.65138 D113 -2.48625 0.00009 0.00410 0.00394 0.00803 -2.47821 D114 -0.49305 0.00019 0.00379 0.00541 0.00920 -0.48385 D115 -2.62293 -0.00010 0.00319 0.00354 0.00672 -2.61621 D116 -0.47048 0.00009 0.00407 0.00379 0.00786 -0.46262 D117 1.52272 0.00019 0.00377 0.00526 0.00903 1.53175 D118 -0.55809 -0.00017 -0.00544 -0.00191 -0.00735 -0.56544 D119 1.67464 -0.00006 -0.00435 -0.00199 -0.00634 1.66830 D120 -2.58178 0.00005 -0.00405 -0.00152 -0.00557 -2.58736 D121 -2.70018 -0.00013 -0.00604 -0.00193 -0.00797 -2.70815 D122 -0.46745 -0.00002 -0.00495 -0.00201 -0.00696 -0.47441 D123 1.55931 0.00009 -0.00465 -0.00154 -0.00619 1.55312 D124 1.56570 -0.00035 -0.00717 -0.00241 -0.00959 1.55611 D125 -2.48476 -0.00024 -0.00608 -0.00249 -0.00857 -2.49333 D126 -0.45799 -0.00013 -0.00578 -0.00202 -0.00781 -0.46580 D127 1.42771 -0.00008 0.00167 0.00176 0.00343 1.43115 D128 -2.68417 0.00012 0.00259 0.00155 0.00414 -2.68003 D129 -0.60945 0.00002 0.00346 0.00050 0.00395 -0.60550 D130 -1.82155 0.00012 -0.00531 0.00000 -0.00531 -1.82686 D131 2.30162 0.00012 -0.00493 0.00103 -0.00390 2.29772 D132 0.22326 -0.00007 -0.00593 0.00079 -0.00514 0.21813 D133 -0.91157 -0.00001 0.00066 -0.00304 -0.00238 -0.91395 D134 -2.99904 -0.00001 0.00077 -0.00300 -0.00223 -3.00127 D135 1.25904 0.00000 0.00069 -0.00273 -0.00204 1.25701 D136 -3.12206 0.00007 0.00079 -0.00342 -0.00263 -3.12469 D137 1.07365 0.00006 0.00090 -0.00338 -0.00248 1.07117 D138 -0.95145 0.00008 0.00082 -0.00310 -0.00229 -0.95373 D139 1.11871 -0.00005 0.00076 -0.00367 -0.00291 1.11580 D140 -0.96876 -0.00006 0.00087 -0.00363 -0.00276 -0.97151 D141 -2.99386 -0.00004 0.00079 -0.00335 -0.00256 -2.99642 D142 1.84907 0.00003 -0.00074 0.00082 0.00009 1.84916 D143 -1.13136 0.00007 -0.00008 0.00141 0.00134 -1.13003 D144 -2.37082 -0.00004 -0.00107 0.00053 -0.00054 -2.37135 D145 0.93193 0.00000 -0.00041 0.00112 0.00071 0.93265 D146 -0.32010 0.00003 -0.00069 0.00054 -0.00015 -0.32026 D147 2.98265 0.00008 -0.00003 0.00113 0.00110 2.98374 D148 -2.68560 0.00011 -0.00013 0.00161 0.00148 -2.68412 D149 0.04959 0.00015 0.00009 0.00312 0.00321 0.05280 D150 0.28980 0.00006 -0.00078 0.00096 0.00017 0.28997 D151 3.02499 0.00010 -0.00056 0.00247 0.00190 3.02690 D152 0.54369 0.00005 -0.00060 0.00010 -0.00050 0.54318 D153 -1.52452 0.00002 -0.00083 -0.00008 -0.00092 -1.52543 D154 2.68327 0.00005 -0.00106 0.00029 -0.00077 2.68251 D155 -2.24951 0.00003 -0.00087 -0.00114 -0.00201 -2.25152 D156 1.96547 0.00000 -0.00110 -0.00132 -0.00242 1.96305 D157 -0.10992 0.00002 -0.00132 -0.00095 -0.00227 -0.11219 D158 0.02826 -0.00005 0.00091 -0.00001 0.00090 0.02915 D159 2.15834 -0.00002 0.00118 0.00031 0.00148 2.15982 D160 -2.04507 0.00000 0.00167 -0.00014 0.00153 -2.04354 D161 2.08919 0.00000 0.00145 0.00004 0.00149 2.09068 D162 -2.06391 0.00003 0.00172 0.00036 0.00207 -2.06184 D163 0.01586 0.00005 0.00221 -0.00009 0.00212 0.01798 D164 -2.11461 -0.00001 0.00099 0.00064 0.00163 -2.11298 D165 0.01547 0.00002 0.00126 0.00095 0.00221 0.01769 D166 2.09525 0.00004 0.00176 0.00050 0.00226 2.09751 D167 0.90203 -0.00006 0.00045 -0.00193 -0.00147 0.90055 D168 -1.21486 -0.00004 0.00131 -0.00319 -0.00187 -1.21674 D169 2.99961 -0.00004 0.00067 -0.00242 -0.00175 2.99786 D170 -0.82768 -0.00013 -0.00515 0.00250 -0.00266 -0.83033 D171 -2.89308 -0.00008 -0.00394 0.00111 -0.00284 -2.89592 D172 1.26766 -0.00007 -0.00444 0.00194 -0.00250 1.26516 D173 1.28018 -0.00004 -0.00602 0.00418 -0.00184 1.27833 D174 -0.78522 0.00001 -0.00481 0.00279 -0.00203 -0.78725 D175 -2.90767 0.00002 -0.00531 0.00362 -0.00169 -2.90936 D176 -2.87666 -0.00005 -0.00498 0.00283 -0.00215 -2.87881 D177 1.34113 -0.00001 -0.00377 0.00144 -0.00233 1.33879 D178 -0.78132 0.00000 -0.00426 0.00227 -0.00199 -0.78331 D179 0.35294 0.00007 0.00683 -0.00217 0.00465 0.35759 D180 2.45811 0.00001 0.00688 -0.00232 0.00456 2.46267 D181 -1.75522 0.00000 0.00685 -0.00227 0.00457 -1.75064 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.034121 0.001800 NO RMS Displacement 0.006292 0.001200 NO Predicted change in Energy=-1.523859D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.178375 1.808658 -1.541356 2 6 0 2.635889 1.681480 0.342900 3 6 0 3.685952 0.524462 0.505411 4 6 0 0.076797 0.783019 1.875861 5 6 0 3.794327 0.145459 -2.078809 6 6 0 4.962891 -1.424079 -0.564594 7 6 0 3.726614 -0.499252 -0.688622 8 6 0 1.273797 1.479331 -0.364428 9 6 0 -0.062788 1.169441 0.380290 10 6 0 -1.063906 -0.123455 2.390006 11 6 0 -2.391536 0.165495 1.688107 12 6 0 -2.320066 -0.094881 0.153871 13 6 0 -0.857535 0.069764 -0.417313 14 6 0 -0.098605 -1.303691 -0.511911 15 6 0 1.296034 -1.131660 -1.033320 16 6 0 2.424416 -1.208412 -0.315658 17 6 0 2.528959 -1.548565 1.160805 18 6 0 3.409754 -0.392714 1.725979 19 1 0 -0.945212 0.436992 -1.442177 20 6 0 -0.774777 2.554146 0.281244 21 16 0 -2.986027 -1.803215 -0.221874 22 6 0 -4.735886 -1.282759 -0.197618 23 6 0 -4.860863 -0.080556 -1.125867 24 16 0 -3.506347 1.100532 -0.726388 25 1 0 3.105338 2.468380 -0.253347 26 1 0 2.450918 2.100288 1.339015 27 1 0 4.655997 1.023630 0.614313 28 1 0 1.024144 0.286550 2.060437 29 1 0 0.101045 1.703611 2.469720 30 1 0 3.734658 -0.625143 -2.855727 31 1 0 4.757721 0.653825 -2.196421 32 1 0 3.006354 0.874099 -2.256942 33 1 0 4.958411 -2.154059 -1.380429 34 1 0 5.009695 -1.981069 0.372710 35 1 0 5.882669 -0.834865 -0.646791 36 1 0 -1.185485 0.019308 3.468765 37 1 0 -0.809213 -1.180183 2.255300 38 1 0 -2.670929 1.205886 1.870650 39 1 0 -3.194213 -0.437392 2.121232 40 1 0 -0.667455 -1.935844 -1.200655 41 1 0 -0.095588 -1.812661 0.452016 42 1 0 1.359326 -0.771963 -2.056490 43 1 0 3.021467 -2.518319 1.295058 44 1 0 1.560825 -1.629386 1.654981 45 1 0 2.926457 0.147703 2.543767 46 1 0 4.350920 -0.777277 2.127149 47 1 0 -0.126604 3.332217 0.699811 48 1 0 -1.706046 2.583814 0.845984 49 1 0 -0.980764 2.809371 -0.759307 50 1 0 -5.045463 -1.030647 0.820817 51 1 0 -5.333294 -2.128748 -0.548714 52 1 0 -5.811860 0.439527 -0.979039 53 1 0 -4.779641 -0.389407 -2.170638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4955886 0.1478148 0.1427232 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.7064137671 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2529.6252860559 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.37D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001691 -0.000084 -0.000134 Ang= -0.19 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list 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= 25930800. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2421 1434. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2875 213. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.87415691 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000055990 0.000007288 -0.000100859 2 6 -0.000066548 -0.000153175 -0.000094057 3 6 0.000112481 0.000047821 0.000036944 4 6 -0.000008055 -0.000012845 -0.000026693 5 6 0.000059629 -0.000041533 -0.000004247 6 6 -0.000021238 0.000022604 0.000064154 7 6 -0.000057997 0.000035634 0.000000903 8 6 0.000185077 0.000095418 0.000231223 9 6 -0.000134640 -0.000063008 -0.000049728 10 6 -0.000060270 -0.000019644 -0.000032095 11 6 -0.000034598 -0.000028128 -0.000008125 12 6 -0.000009809 -0.000073136 -0.000050708 13 6 0.000114255 0.000177164 0.000000819 14 6 0.000035689 -0.000010226 0.000034686 15 6 -0.000057907 0.000029484 0.000029284 16 6 0.000033522 -0.000017652 -0.000068973 17 6 0.000057224 0.000118696 -0.000017879 18 6 -0.000120688 -0.000080451 0.000010410 19 1 0.000001575 -0.000028732 0.000012239 20 6 -0.000031582 -0.000086870 -0.000004507 21 16 0.000134285 -0.000054591 0.000036601 22 6 -0.000099540 0.000083100 0.000005943 23 6 0.000068400 0.000039468 -0.000043497 24 16 -0.000044033 -0.000019064 0.000071606 25 1 0.000004244 0.000020043 0.000016208 26 1 -0.000024192 0.000023875 0.000016851 27 1 0.000000117 -0.000017107 0.000007928 28 1 0.000008358 0.000020278 0.000016128 29 1 0.000006648 0.000011435 0.000016889 30 1 -0.000023259 0.000016607 -0.000022096 31 1 -0.000011276 0.000010187 -0.000020207 32 1 -0.000020813 0.000016712 0.000014202 33 1 0.000007774 -0.000010437 -0.000005306 34 1 -0.000002638 -0.000013192 -0.000001812 35 1 -0.000006792 -0.000011777 -0.000010914 36 1 0.000005499 -0.000030649 0.000004220 37 1 0.000005449 -0.000004432 -0.000030151 38 1 -0.000023625 0.000031352 -0.000008116 39 1 0.000003853 -0.000006373 0.000016539 40 1 -0.000015575 -0.000017095 -0.000019517 41 1 0.000034790 -0.000007705 -0.000003619 42 1 0.000022801 -0.000010881 -0.000060718 43 1 -0.000019578 -0.000023639 -0.000005421 44 1 -0.000000627 -0.000018536 -0.000001440 45 1 0.000008514 -0.000035990 0.000011484 46 1 0.000048018 0.000005646 -0.000003663 47 1 -0.000005018 0.000038764 -0.000005915 48 1 -0.000021979 0.000035960 -0.000021181 49 1 0.000004980 -0.000002477 0.000059439 50 1 -0.000002957 -0.000007543 -0.000029945 51 1 0.000010930 0.000006009 0.000035939 52 1 0.000002995 0.000006950 -0.000010965 53 1 0.000004117 0.000006393 0.000011720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231223 RMS 0.000050979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181836 RMS 0.000027229 Search for a local minimum. Step number 13 out of a maximum of 318 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 3 5 7 8 6 9 10 11 12 13 DE= -1.57D-05 DEPred=-1.52D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 1.1892D-01 1.3782D-01 Trust test= 1.03D+00 RLast= 4.59D-02 DXMaxT set to 1.19D-01 ITU= 1 -1 1 1 0 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00230 0.00273 0.00294 0.00320 0.00383 Eigenvalues --- 0.00409 0.00541 0.00669 0.00810 0.01046 Eigenvalues --- 0.01197 0.01473 0.01662 0.01804 0.02022 Eigenvalues --- 0.02239 0.02548 0.02770 0.02930 0.03379 Eigenvalues --- 0.03717 0.03785 0.03855 0.04080 0.04117 Eigenvalues --- 0.04206 0.04271 0.04356 0.04543 0.04672 Eigenvalues --- 0.04796 0.04909 0.04973 0.05043 0.05130 Eigenvalues --- 0.05169 0.05239 0.05296 0.05414 0.05509 Eigenvalues --- 0.05580 0.05599 0.05636 0.05719 0.05816 Eigenvalues --- 0.05915 0.05950 0.06262 0.06335 0.06532 Eigenvalues --- 0.06885 0.07078 0.07190 0.07663 0.07769 Eigenvalues --- 0.08047 0.08103 0.08253 0.08325 0.08550 Eigenvalues --- 0.08735 0.08987 0.09202 0.09610 0.09720 Eigenvalues --- 0.09874 0.10353 0.10749 0.10923 0.10945 Eigenvalues --- 0.11055 0.11183 0.11694 0.11896 0.12451 Eigenvalues --- 0.12681 0.15050 0.15579 0.15661 0.15928 Eigenvalues --- 0.15988 0.15999 0.16000 0.16007 0.16013 Eigenvalues --- 0.16075 0.16142 0.16512 0.16920 0.18209 Eigenvalues --- 0.19049 0.19682 0.20283 0.20418 0.20870 Eigenvalues --- 0.21189 0.21864 0.22608 0.23486 0.24327 Eigenvalues --- 0.24420 0.24937 0.25069 0.25210 0.25670 Eigenvalues --- 0.26427 0.26587 0.26802 0.27272 0.27368 Eigenvalues --- 0.27492 0.28200 0.28635 0.28910 0.29251 Eigenvalues --- 0.29599 0.29944 0.30183 0.30316 0.31171 Eigenvalues --- 0.32446 0.33514 0.33569 0.33821 0.33861 Eigenvalues --- 0.33868 0.33895 0.34004 0.34025 0.34032 Eigenvalues --- 0.34044 0.34057 0.34078 0.34084 0.34097 Eigenvalues --- 0.34143 0.34157 0.34185 0.34196 0.34240 Eigenvalues --- 0.34320 0.34340 0.34376 0.34430 0.34532 Eigenvalues --- 0.34733 0.34868 0.34960 0.35061 0.36347 Eigenvalues --- 0.37526 0.54274 0.86298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.08788230D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.68422 0.14293 0.10078 0.04919 0.02288 Iteration 1 RMS(Cart)= 0.00244442 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31653 -0.00002 0.00006 -0.00010 -0.00004 2.31649 R2 2.96857 0.00002 0.00004 -0.00003 0.00001 2.96858 R3 2.92540 -0.00003 0.00011 -0.00032 -0.00021 2.92519 R4 2.06586 -0.00001 -0.00004 0.00004 0.00000 2.06587 R5 2.07169 0.00001 0.00002 -0.00002 0.00000 2.07169 R6 2.97316 -0.00004 -0.00001 -0.00023 -0.00025 2.97291 R7 2.93199 0.00002 -0.00028 0.00057 0.00029 2.93228 R8 2.07183 -0.00002 0.00003 -0.00010 -0.00007 2.07176 R9 2.93093 0.00001 0.00014 -0.00015 -0.00001 2.93091 R10 2.91976 -0.00001 -0.00018 0.00019 0.00001 2.91977 R11 2.05104 0.00002 0.00004 -0.00002 0.00002 2.05107 R12 2.07074 -0.00002 -0.00002 -0.00001 -0.00002 2.07071 R13 2.89866 0.00002 0.00002 0.00008 0.00009 2.89875 R14 2.07094 -0.00002 -0.00003 -0.00004 -0.00007 2.07088 R15 2.07043 0.00002 0.00003 0.00001 0.00004 2.07048 R16 2.05585 -0.00002 -0.00003 0.00001 -0.00002 2.05583 R17 2.92698 0.00001 -0.00001 0.00009 0.00008 2.92706 R18 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R19 2.06229 0.00000 0.00000 0.00000 0.00000 2.06228 R20 2.07002 0.00000 0.00001 -0.00002 -0.00001 2.07002 R21 2.88932 -0.00005 -0.00027 0.00013 -0.00014 2.88918 R22 2.95009 0.00001 0.00008 -0.00007 0.00001 2.95010 R23 2.97419 0.00003 0.00013 -0.00018 -0.00005 2.97415 R24 2.94830 -0.00001 -0.00005 0.00024 0.00019 2.94849 R25 2.88996 -0.00001 -0.00009 -0.00004 -0.00013 2.88983 R26 2.06913 0.00000 -0.00001 0.00001 0.00000 2.06913 R27 2.06982 -0.00003 -0.00006 0.00005 -0.00001 2.06982 R28 2.94384 0.00009 0.00014 -0.00005 0.00009 2.94393 R29 2.06473 0.00000 0.00006 -0.00010 -0.00004 2.06469 R30 2.06609 0.00001 0.00000 0.00004 0.00004 2.06612 R31 2.98335 0.00006 -0.00008 0.00042 0.00034 2.98369 R32 3.53692 0.00004 0.00054 -0.00023 0.00031 3.53723 R33 3.59104 -0.00005 -0.00004 -0.00024 -0.00028 3.59077 R34 2.97072 -0.00003 -0.00004 -0.00014 -0.00017 2.97055 R35 2.06395 0.00000 0.00007 -0.00009 -0.00003 2.06392 R36 2.83237 0.00001 -0.00004 0.00017 0.00013 2.83251 R37 2.06800 -0.00002 -0.00002 -0.00005 -0.00007 2.06793 R38 2.05990 -0.00003 -0.00008 0.00012 0.00005 2.05995 R39 2.53123 -0.00003 0.00006 -0.00012 -0.00007 2.53116 R40 2.05300 0.00004 0.00009 -0.00001 0.00008 2.05308 R41 2.87001 -0.00001 0.00011 -0.00019 -0.00009 2.86992 R42 2.94653 -0.00004 -0.00015 0.00016 0.00001 2.94654 R43 2.07096 -0.00002 -0.00004 0.00000 -0.00004 2.07092 R44 2.05974 0.00001 0.00002 0.00001 0.00003 2.05977 R45 2.06526 0.00001 -0.00004 0.00008 0.00004 2.06530 R46 2.06545 -0.00001 0.00002 -0.00006 -0.00004 2.06541 R47 2.07071 0.00002 0.00002 0.00001 0.00003 2.07074 R48 2.05891 -0.00003 0.00000 -0.00007 -0.00007 2.05884 R49 2.06172 -0.00001 0.00000 -0.00003 -0.00003 2.06169 R50 3.45022 -0.00008 0.00010 -0.00052 -0.00043 3.44980 R51 2.87993 0.00003 -0.00007 0.00019 0.00012 2.88005 R52 2.06716 0.00001 -0.00002 0.00007 0.00005 2.06721 R53 2.06652 0.00003 0.00000 0.00011 0.00010 2.06662 R54 3.47898 -0.00004 -0.00051 0.00038 -0.00013 3.47885 R55 2.06702 0.00000 0.00004 -0.00005 -0.00001 2.06701 R56 2.06451 0.00000 0.00001 0.00002 0.00003 2.06454 A1 2.14033 -0.00003 -0.00002 -0.00039 -0.00040 2.13993 A2 1.87500 -0.00001 -0.00017 0.00022 0.00005 1.87505 A3 1.87565 -0.00002 -0.00008 -0.00001 -0.00009 1.87556 A4 1.79530 0.00003 0.00015 -0.00002 0.00013 1.79543 A5 1.89293 0.00002 0.00000 0.00023 0.00023 1.89316 A6 1.86820 0.00001 0.00015 0.00001 0.00016 1.86837 A7 2.00204 0.00003 -0.00010 0.00002 -0.00008 2.00197 A8 1.97989 -0.00004 0.00002 -0.00022 -0.00019 1.97970 A9 1.84042 0.00000 -0.00006 0.00011 0.00004 1.84046 A10 1.78953 0.00001 -0.00002 0.00018 0.00016 1.78969 A11 1.92705 -0.00001 0.00010 -0.00010 0.00000 1.92704 A12 1.92677 0.00001 0.00007 0.00000 0.00007 1.92684 A13 1.98297 -0.00001 0.00005 0.00012 0.00017 1.98314 A14 1.93532 0.00001 0.00023 -0.00039 -0.00016 1.93516 A15 1.89153 0.00000 -0.00024 0.00034 0.00010 1.89163 A16 1.89595 0.00000 0.00021 -0.00044 -0.00023 1.89572 A17 1.90592 0.00000 -0.00039 0.00062 0.00022 1.90614 A18 1.84711 0.00000 0.00013 -0.00025 -0.00012 1.84699 A19 1.92257 0.00000 0.00002 0.00009 0.00011 1.92268 A20 1.90829 -0.00001 -0.00002 -0.00005 -0.00007 1.90822 A21 1.98006 -0.00002 -0.00004 -0.00011 -0.00014 1.97991 A22 1.87344 0.00000 0.00002 -0.00001 0.00001 1.87345 A23 1.89172 0.00002 -0.00004 0.00020 0.00016 1.89188 A24 1.88445 0.00001 0.00006 -0.00012 -0.00006 1.88440 A25 1.91261 -0.00001 -0.00004 -0.00005 -0.00009 1.91252 A26 1.99079 -0.00001 -0.00007 0.00004 -0.00003 1.99076 A27 1.92092 -0.00001 0.00002 -0.00008 -0.00006 1.92086 A28 1.87539 0.00001 0.00000 0.00007 0.00006 1.87545 A29 1.88198 0.00001 0.00003 0.00006 0.00009 1.88207 A30 1.87860 0.00001 0.00007 -0.00003 0.00004 1.87865 A31 1.99926 -0.00002 -0.00015 -0.00006 -0.00021 1.99905 A32 1.92662 0.00002 0.00012 0.00012 0.00024 1.92686 A33 1.66559 -0.00001 0.00007 -0.00034 -0.00028 1.66532 A34 1.86325 0.00001 0.00004 0.00025 0.00030 1.86354 A35 2.04162 0.00001 0.00004 0.00019 0.00023 2.04185 A36 1.96418 -0.00002 -0.00012 -0.00022 -0.00033 1.96385 A37 2.06245 0.00002 -0.00010 -0.00010 -0.00019 2.06226 A38 2.03162 0.00015 -0.00003 0.00053 0.00051 2.03213 A39 2.16672 -0.00018 -0.00018 -0.00059 -0.00077 2.16595 A40 2.01795 -0.00001 -0.00014 -0.00019 -0.00033 2.01762 A41 1.93910 0.00006 0.00029 0.00022 0.00051 1.93961 A42 1.90013 -0.00006 -0.00008 0.00005 -0.00002 1.90011 A43 1.90633 -0.00005 0.00004 -0.00055 -0.00051 1.90583 A44 1.75611 0.00005 -0.00001 0.00048 0.00048 1.75658 A45 1.93640 0.00001 -0.00016 0.00002 -0.00015 1.93625 A46 1.95773 0.00001 -0.00055 0.00073 0.00018 1.95791 A47 1.91063 0.00002 -0.00012 0.00046 0.00033 1.91097 A48 1.93203 -0.00003 0.00008 -0.00039 -0.00031 1.93171 A49 1.90833 -0.00002 0.00044 -0.00064 -0.00020 1.90813 A50 1.90467 0.00000 0.00015 -0.00032 -0.00017 1.90450 A51 1.84708 0.00001 0.00004 0.00012 0.00016 1.84724 A52 1.96125 0.00003 -0.00020 0.00034 0.00014 1.96140 A53 1.90204 -0.00003 -0.00023 -0.00006 -0.00029 1.90176 A54 1.92980 -0.00001 0.00044 -0.00038 0.00006 1.92986 A55 1.91286 0.00000 0.00008 0.00006 0.00014 1.91300 A56 1.90887 -0.00001 -0.00010 0.00005 -0.00006 1.90882 A57 1.84539 0.00001 0.00002 -0.00003 -0.00001 1.84538 A58 1.96210 0.00000 0.00015 0.00028 0.00043 1.96254 A59 1.91129 0.00005 -0.00016 0.00023 0.00006 1.91135 A60 1.89909 -0.00003 -0.00046 -0.00002 -0.00049 1.89860 A61 1.93070 -0.00004 -0.00014 0.00012 -0.00002 1.93067 A62 1.92316 0.00004 0.00067 -0.00060 0.00007 1.92323 A63 1.83284 -0.00001 -0.00009 -0.00003 -0.00010 1.83275 A64 1.93619 -0.00004 -0.00021 0.00012 -0.00009 1.93609 A65 1.97922 0.00003 0.00030 0.00014 0.00044 1.97966 A66 1.85578 0.00001 0.00005 -0.00027 -0.00022 1.85556 A67 1.95832 0.00000 0.00010 0.00006 0.00016 1.95848 A68 1.87569 0.00001 -0.00013 -0.00014 -0.00028 1.87542 A69 1.85047 -0.00002 -0.00013 0.00006 -0.00007 1.85040 A70 1.94966 -0.00001 0.00021 -0.00010 0.00011 1.94977 A71 1.86671 -0.00001 -0.00009 -0.00015 -0.00025 1.86646 A72 1.93485 0.00001 -0.00003 0.00003 0.00000 1.93485 A73 1.90820 0.00004 -0.00003 0.00028 0.00025 1.90844 A74 1.93761 -0.00002 -0.00010 0.00007 -0.00003 1.93759 A75 1.86321 0.00000 0.00003 -0.00013 -0.00010 1.86311 A76 2.20296 -0.00010 -0.00007 -0.00007 -0.00015 2.20281 A77 2.00407 0.00006 0.00014 -0.00003 0.00010 2.00417 A78 2.06518 0.00004 -0.00006 0.00009 0.00003 2.06521 A79 2.16542 0.00008 0.00012 0.00038 0.00051 2.16593 A80 1.85709 0.00000 -0.00003 -0.00021 -0.00024 1.85685 A81 2.20395 -0.00008 -0.00016 -0.00001 -0.00017 2.20377 A82 1.79798 0.00001 0.00004 -0.00017 -0.00013 1.79785 A83 1.92646 0.00002 0.00016 0.00036 0.00052 1.92699 A84 1.97821 -0.00001 0.00004 -0.00046 -0.00042 1.97778 A85 1.93659 0.00001 0.00006 0.00025 0.00031 1.93690 A86 1.97401 -0.00002 -0.00022 0.00000 -0.00023 1.97378 A87 1.85253 0.00000 -0.00006 0.00005 -0.00001 1.85251 A88 1.82722 -0.00002 0.00000 -0.00016 -0.00016 1.82705 A89 1.95527 0.00001 0.00005 0.00027 0.00031 1.95559 A90 1.92138 -0.00001 -0.00017 -0.00021 -0.00038 1.92100 A91 1.96924 0.00001 0.00001 0.00003 0.00004 1.96928 A92 1.93761 -0.00001 -0.00003 -0.00011 -0.00014 1.93747 A93 1.85472 0.00002 0.00014 0.00017 0.00030 1.85503 A94 1.91348 -0.00004 -0.00021 0.00017 -0.00005 1.91343 A95 1.96203 0.00001 0.00002 -0.00003 -0.00001 1.96202 A96 1.93300 -0.00005 -0.00010 -0.00005 -0.00015 1.93284 A97 1.86321 0.00001 0.00000 0.00004 0.00004 1.86326 A98 1.88587 0.00005 0.00026 -0.00019 0.00007 1.88594 A99 1.90351 0.00002 0.00004 0.00007 0.00011 1.90362 A100 1.64904 -0.00001 0.00010 -0.00071 -0.00058 1.64846 A101 1.87064 -0.00002 -0.00058 -0.00004 -0.00061 1.87004 A102 1.92762 0.00003 -0.00011 0.00048 0.00037 1.92799 A103 1.87422 -0.00002 0.00018 -0.00029 -0.00012 1.87410 A104 1.94127 -0.00001 -0.00001 -0.00001 -0.00003 1.94124 A105 1.94971 0.00001 0.00029 -0.00007 0.00022 1.94993 A106 1.89927 0.00001 0.00023 -0.00007 0.00017 1.89944 A107 1.88976 0.00000 -0.00033 -0.00005 -0.00035 1.88941 A108 1.94402 0.00001 0.00045 -0.00039 0.00006 1.94407 A109 1.93198 -0.00001 -0.00015 0.00018 0.00003 1.93200 A110 1.88128 -0.00002 -0.00047 0.00040 -0.00008 1.88120 A111 1.91153 0.00002 0.00048 -0.00016 0.00032 1.91185 A112 1.90438 0.00000 0.00001 0.00003 0.00004 1.90441 A113 1.72768 0.00000 0.00004 -0.00037 -0.00027 1.72741 D1 0.59310 0.00002 0.00047 0.00055 0.00102 0.59412 D2 -1.45552 0.00001 0.00055 0.00046 0.00101 -1.45451 D3 2.71715 0.00003 0.00049 0.00051 0.00101 2.71815 D4 -1.47619 0.00000 0.00044 0.00065 0.00109 -1.47510 D5 2.75838 0.00000 0.00052 0.00056 0.00108 2.75946 D6 0.64786 0.00001 0.00046 0.00061 0.00107 0.64893 D7 2.80189 0.00000 0.00038 0.00054 0.00092 2.80281 D8 0.75328 0.00000 0.00047 0.00044 0.00091 0.75418 D9 -1.35725 0.00001 0.00041 0.00050 0.00091 -1.35634 D10 -1.69864 -0.00004 -0.00193 0.00048 -0.00145 -1.70009 D11 1.67729 0.00001 -0.00044 0.00123 0.00078 1.67808 D12 0.40856 -0.00004 -0.00205 0.00052 -0.00153 0.40703 D13 -2.49868 0.00001 -0.00056 0.00126 0.00070 -2.49798 D14 2.38336 -0.00001 -0.00181 0.00061 -0.00120 2.38217 D15 -0.52388 0.00005 -0.00032 0.00135 0.00103 -0.52285 D16 0.84657 0.00003 0.00016 0.00012 0.00028 0.84685 D17 2.95009 0.00005 0.00020 0.00050 0.00070 2.95079 D18 -1.29988 0.00003 0.00013 0.00014 0.00027 -1.29961 D19 3.00073 0.00000 0.00011 0.00000 0.00011 3.00084 D20 -1.17893 0.00002 0.00016 0.00037 0.00053 -1.17840 D21 0.85429 0.00000 0.00009 0.00001 0.00010 0.85438 D22 -1.22954 0.00001 0.00023 0.00005 0.00028 -1.22927 D23 0.87398 0.00003 0.00027 0.00042 0.00069 0.87468 D24 2.90719 0.00001 0.00021 0.00006 0.00027 2.90746 D25 1.60461 0.00004 -0.00032 0.00106 0.00073 1.60535 D26 -0.53516 0.00003 -0.00036 0.00097 0.00061 -0.53455 D27 -2.59493 0.00001 -0.00044 0.00073 0.00028 -2.59465 D28 -0.56431 0.00002 -0.00020 0.00103 0.00083 -0.56348 D29 -2.70408 0.00001 -0.00024 0.00094 0.00071 -2.70338 D30 1.51933 -0.00001 -0.00032 0.00070 0.00038 1.51971 D31 -2.61741 0.00002 -0.00034 0.00105 0.00071 -2.61670 D32 1.52600 0.00001 -0.00037 0.00096 0.00059 1.52659 D33 -0.53377 -0.00001 -0.00046 0.00072 0.00026 -0.53351 D34 -2.66494 0.00001 0.00039 -0.00036 0.00003 -2.66491 D35 -0.47971 -0.00002 0.00059 -0.00108 -0.00050 -0.48020 D36 1.65781 -0.00001 0.00052 -0.00088 -0.00036 1.65745 D37 -0.52371 0.00001 0.00088 -0.00115 -0.00026 -0.52397 D38 1.66153 -0.00002 0.00108 -0.00187 -0.00079 1.66074 D39 -2.48414 0.00000 0.00102 -0.00167 -0.00065 -2.48479 D40 1.49652 0.00001 0.00103 -0.00147 -0.00044 1.49608 D41 -2.60144 -0.00002 0.00123 -0.00219 -0.00096 -2.60240 D42 -0.46391 0.00000 0.00116 -0.00199 -0.00083 -0.46474 D43 -0.55992 0.00002 -0.00088 0.00186 0.00098 -0.55894 D44 -2.68149 0.00002 -0.00099 0.00186 0.00088 -2.68062 D45 1.57211 0.00001 -0.00101 0.00167 0.00066 1.57277 D46 -2.72269 0.00001 -0.00138 0.00261 0.00123 -2.72145 D47 1.43893 0.00001 -0.00148 0.00261 0.00113 1.44006 D48 -0.59066 0.00000 -0.00151 0.00242 0.00091 -0.58974 D49 1.55377 0.00001 -0.00143 0.00281 0.00138 1.55515 D50 -0.56780 0.00001 -0.00154 0.00282 0.00128 -0.56653 D51 -2.59739 0.00000 -0.00157 0.00263 0.00106 -2.59633 D52 -3.05899 0.00001 -0.00070 -0.00083 -0.00153 -3.06052 D53 1.08594 -0.00002 -0.00079 -0.00112 -0.00192 1.08402 D54 -1.13141 -0.00001 -0.00070 -0.00119 -0.00189 -1.13331 D55 1.16946 0.00001 -0.00073 -0.00084 -0.00157 1.16789 D56 -0.96880 -0.00002 -0.00082 -0.00114 -0.00195 -0.97075 D57 3.09704 -0.00001 -0.00072 -0.00121 -0.00193 3.09511 D58 -0.93493 0.00001 -0.00076 -0.00058 -0.00134 -0.93628 D59 -3.07319 -0.00002 -0.00085 -0.00088 -0.00173 -3.07492 D60 0.99265 -0.00001 -0.00076 -0.00095 -0.00171 0.99094 D61 3.10554 0.00000 0.00067 -0.00061 0.00006 3.10560 D62 -0.99450 0.00000 0.00059 -0.00045 0.00014 -0.99436 D63 1.26802 0.00001 0.00059 -0.00016 0.00043 1.26845 D64 1.00246 0.00000 0.00075 -0.00069 0.00006 1.00253 D65 -3.09758 0.00000 0.00067 -0.00052 0.00015 -3.09743 D66 -0.83505 0.00001 0.00067 -0.00024 0.00043 -0.83462 D67 -1.11087 0.00000 0.00069 -0.00062 0.00008 -1.11079 D68 1.07228 0.00000 0.00061 -0.00045 0.00016 1.07244 D69 -2.94838 0.00001 0.00061 -0.00017 0.00044 -2.94794 D70 1.93603 -0.00004 -0.00003 -0.00079 -0.00083 1.93521 D71 -0.86834 -0.00002 0.00019 -0.00123 -0.00104 -0.86938 D72 -0.17776 -0.00002 0.00009 -0.00057 -0.00048 -0.17824 D73 -2.98213 0.00001 0.00031 -0.00101 -0.00070 -2.98282 D74 -2.34475 -0.00003 0.00010 -0.00089 -0.00079 -2.34554 D75 1.13407 0.00000 0.00033 -0.00133 -0.00101 1.13306 D76 -3.12051 0.00007 0.00170 -0.00041 0.00130 -3.11922 D77 0.96068 0.00004 0.00138 -0.00009 0.00129 0.96197 D78 -1.07754 0.00002 0.00155 -0.00013 0.00142 -1.07612 D79 -0.20950 0.00000 0.00023 -0.00121 -0.00098 -0.21048 D80 -2.41149 -0.00003 -0.00009 -0.00089 -0.00099 -2.41248 D81 1.83347 -0.00004 0.00007 -0.00093 -0.00086 1.83261 D82 1.06767 -0.00001 -0.00068 -0.00029 -0.00097 1.06671 D83 -1.15468 -0.00001 -0.00089 -0.00058 -0.00146 -1.15614 D84 3.10188 -0.00001 -0.00092 -0.00056 -0.00147 3.10041 D85 -2.96902 -0.00002 -0.00061 -0.00080 -0.00141 -2.97043 D86 1.09181 -0.00002 -0.00081 -0.00109 -0.00190 1.08991 D87 -0.93482 -0.00002 -0.00084 -0.00107 -0.00191 -0.93673 D88 -1.04872 0.00001 -0.00067 -0.00052 -0.00119 -1.04990 D89 3.01212 0.00001 -0.00088 -0.00080 -0.00168 3.01043 D90 0.98549 0.00001 -0.00091 -0.00078 -0.00169 0.98380 D91 1.16315 0.00000 0.00168 0.00321 0.00489 1.16804 D92 -0.90630 0.00000 0.00181 0.00307 0.00488 -0.90142 D93 -3.04056 0.00000 0.00181 0.00305 0.00485 -3.03571 D94 -0.96506 0.00001 0.00187 0.00316 0.00503 -0.96003 D95 -3.03450 0.00002 0.00200 0.00302 0.00502 -3.02948 D96 1.11442 0.00002 0.00200 0.00299 0.00499 1.11941 D97 -2.98088 0.00004 0.00189 0.00353 0.00542 -2.97546 D98 1.23286 0.00005 0.00202 0.00339 0.00541 1.23827 D99 -0.90141 0.00005 0.00202 0.00337 0.00538 -0.89602 D100 1.07532 -0.00003 0.00109 -0.00172 -0.00063 1.07468 D101 -1.04835 -0.00003 0.00128 -0.00198 -0.00071 -1.04906 D102 -3.06955 -0.00002 0.00114 -0.00170 -0.00056 -3.07011 D103 -3.08498 0.00000 0.00087 -0.00110 -0.00023 -3.08520 D104 1.07454 0.00000 0.00106 -0.00136 -0.00030 1.07424 D105 -0.94666 0.00001 0.00092 -0.00108 -0.00016 -0.94681 D106 -1.07221 0.00000 0.00125 -0.00148 -0.00024 -1.07244 D107 3.08731 0.00000 0.00144 -0.00174 -0.00031 3.08700 D108 1.06611 0.00001 0.00130 -0.00146 -0.00017 1.06595 D109 -0.46612 0.00002 -0.00108 0.00044 -0.00063 -0.46675 D110 1.68747 0.00000 -0.00127 0.00096 -0.00032 1.68716 D111 -2.60134 0.00000 -0.00171 0.00103 -0.00067 -2.60201 D112 1.65138 0.00000 -0.00144 0.00063 -0.00081 1.65057 D113 -2.47821 -0.00002 -0.00163 0.00115 -0.00049 -2.47871 D114 -0.48385 -0.00003 -0.00207 0.00123 -0.00084 -0.48469 D115 -2.61621 0.00001 -0.00143 0.00066 -0.00077 -2.61698 D116 -0.46262 -0.00001 -0.00163 0.00118 -0.00046 -0.46307 D117 1.53175 -0.00001 -0.00207 0.00125 -0.00080 1.53095 D118 -0.56544 0.00003 0.00087 0.00054 0.00141 -0.56403 D119 1.66830 0.00004 0.00118 0.00087 0.00206 1.67035 D120 -2.58736 0.00003 0.00099 0.00089 0.00189 -2.58547 D121 -2.70815 0.00000 0.00107 -0.00004 0.00104 -2.70711 D122 -0.47441 0.00001 0.00138 0.00029 0.00168 -0.47273 D123 1.55312 0.00000 0.00120 0.00031 0.00151 1.55464 D124 1.55611 0.00001 0.00086 0.00028 0.00113 1.55725 D125 -2.49333 0.00002 0.00117 0.00061 0.00178 -2.49156 D126 -0.46580 0.00001 0.00099 0.00063 0.00161 -0.46419 D127 1.43115 -0.00005 0.00066 -0.00226 -0.00160 1.42954 D128 -2.68003 -0.00005 0.00064 -0.00166 -0.00103 -2.68106 D129 -0.60550 -0.00004 0.00132 -0.00233 -0.00101 -0.60651 D130 -1.82686 -0.00003 -0.00186 0.00221 0.00035 -1.82651 D131 2.29772 -0.00003 -0.00218 0.00227 0.00009 2.29781 D132 0.21813 0.00001 -0.00231 0.00245 0.00014 0.21826 D133 -0.91395 0.00002 0.00125 0.00063 0.00187 -0.91208 D134 -3.00127 -0.00001 0.00123 0.00044 0.00167 -2.99960 D135 1.25701 0.00000 0.00126 0.00067 0.00193 1.25894 D136 -3.12469 0.00005 0.00120 0.00030 0.00150 -3.12319 D137 1.07117 0.00002 0.00118 0.00012 0.00129 1.07247 D138 -0.95373 0.00002 0.00121 0.00034 0.00155 -0.95218 D139 1.11580 0.00004 0.00139 0.00041 0.00179 1.11760 D140 -0.97151 0.00001 0.00136 0.00022 0.00159 -0.96993 D141 -2.99642 0.00002 0.00139 0.00045 0.00185 -2.99457 D142 1.84916 -0.00002 -0.00070 0.00050 -0.00020 1.84896 D143 -1.13003 0.00000 -0.00072 0.00062 -0.00010 -1.13013 D144 -2.37135 -0.00002 -0.00070 0.00042 -0.00028 -2.37163 D145 0.93265 0.00000 -0.00073 0.00055 -0.00018 0.93246 D146 -0.32026 -0.00001 -0.00074 0.00048 -0.00027 -0.32052 D147 2.98374 0.00001 -0.00077 0.00060 -0.00017 2.98357 D148 -2.68412 -0.00001 -0.00051 -0.00040 -0.00090 -2.68503 D149 0.05280 -0.00002 -0.00073 0.00011 -0.00062 0.05218 D150 0.28997 -0.00003 -0.00046 -0.00054 -0.00100 0.28897 D151 3.02690 -0.00004 -0.00069 -0.00003 -0.00071 3.02618 D152 0.54318 0.00003 -0.00029 0.00187 0.00157 0.54476 D153 -1.52543 0.00001 -0.00046 0.00150 0.00104 -1.52439 D154 2.68251 0.00001 -0.00052 0.00150 0.00098 2.68349 D155 -2.25152 0.00002 -0.00014 0.00132 0.00118 -2.25033 D156 1.96305 -0.00001 -0.00030 0.00095 0.00065 1.96371 D157 -0.11219 -0.00001 -0.00036 0.00095 0.00059 -0.11160 D158 0.02915 -0.00003 0.00032 -0.00177 -0.00145 0.02770 D159 2.15982 -0.00002 0.00038 -0.00153 -0.00115 2.15867 D160 -2.04354 0.00000 0.00054 -0.00138 -0.00084 -2.04438 D161 2.09068 0.00000 0.00056 -0.00133 -0.00077 2.08991 D162 -2.06184 0.00001 0.00062 -0.00109 -0.00047 -2.06231 D163 0.01798 0.00003 0.00078 -0.00093 -0.00015 0.01783 D164 -2.11298 -0.00001 0.00037 -0.00110 -0.00073 -2.11371 D165 0.01769 0.00000 0.00043 -0.00086 -0.00043 0.01726 D166 2.09751 0.00002 0.00059 -0.00070 -0.00011 2.09740 D167 0.90055 0.00003 0.00031 0.00131 0.00163 0.90219 D168 -1.21674 0.00004 0.00075 0.00107 0.00183 -1.21491 D169 2.99786 0.00002 0.00043 0.00105 0.00149 2.99935 D170 -0.83033 -0.00004 -0.00201 0.00022 -0.00180 -0.83213 D171 -2.89592 -0.00002 -0.00150 -0.00001 -0.00151 -2.89743 D172 1.26516 -0.00002 -0.00171 0.00010 -0.00162 1.26354 D173 1.27833 -0.00002 -0.00253 0.00077 -0.00175 1.27659 D174 -0.78725 0.00000 -0.00201 0.00055 -0.00146 -0.78871 D175 -2.90936 0.00000 -0.00223 0.00065 -0.00157 -2.91092 D176 -2.87881 -0.00001 -0.00203 0.00063 -0.00140 -2.88021 D177 1.33879 0.00001 -0.00152 0.00041 -0.00112 1.33768 D178 -0.78331 0.00001 -0.00173 0.00051 -0.00122 -0.78454 D179 0.35759 0.00001 0.00271 -0.00178 0.00092 0.35852 D180 2.46267 0.00000 0.00279 -0.00205 0.00074 2.46342 D181 -1.75064 0.00001 0.00280 -0.00188 0.00092 -1.74973 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.011256 0.001800 NO RMS Displacement 0.002444 0.001200 NO Predicted change in Energy=-2.176647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.179915 1.809774 -1.540904 2 6 0 2.635555 1.680711 0.344356 3 6 0 3.685020 0.523230 0.507474 4 6 0 0.076780 0.783040 1.875485 5 6 0 3.797961 0.147368 -2.076756 6 6 0 4.962510 -1.425333 -0.562168 7 6 0 3.727345 -0.499127 -0.687490 8 6 0 1.274299 1.478744 -0.364391 9 6 0 -0.062692 1.169792 0.379996 10 6 0 -1.064389 -0.122734 2.389848 11 6 0 -2.391758 0.165973 1.687502 12 6 0 -2.319969 -0.094565 0.153261 13 6 0 -0.857566 0.070894 -0.418507 14 6 0 -0.098692 -1.302288 -0.515933 15 6 0 1.296436 -1.129209 -1.035886 16 6 0 2.424114 -1.207722 -0.317374 17 6 0 2.526925 -1.550505 1.158555 18 6 0 3.406226 -0.395031 1.726832 19 1 0 -0.946063 0.439698 -1.442719 20 6 0 -0.774256 2.554850 0.281251 21 16 0 -2.985249 -1.803336 -0.222522 22 6 0 -4.734935 -1.283223 -0.195516 23 6 0 -4.860969 -0.081999 -1.124994 24 16 0 -3.507205 1.100131 -0.726369 25 1 0 3.105808 2.467631 -0.251232 26 1 0 2.449784 2.099117 1.340489 27 1 0 4.655006 1.021955 0.618522 28 1 0 1.023728 0.285635 2.059666 29 1 0 0.102219 1.703467 2.469527 30 1 0 3.740912 -0.622220 -2.854825 31 1 0 4.761228 0.656733 -2.191259 32 1 0 3.009859 0.875643 -2.255747 33 1 0 4.958868 -2.154233 -1.378972 34 1 0 5.006873 -1.983546 0.374526 35 1 0 5.882980 -0.836851 -0.641770 36 1 0 -1.186484 0.020452 3.468493 37 1 0 -0.809830 -1.179535 2.255484 38 1 0 -2.671081 1.206361 1.870031 39 1 0 -3.194592 -0.436859 2.120462 40 1 0 -0.667345 -1.932556 -1.206508 41 1 0 -0.096468 -1.813681 0.446741 42 1 0 1.360678 -0.767111 -2.058195 43 1 0 3.019344 -2.520359 1.292220 44 1 0 1.557984 -1.632189 1.651041 45 1 0 2.921090 0.144415 2.544200 46 1 0 4.346725 -0.779881 2.129235 47 1 0 -0.123711 3.333315 0.695426 48 1 0 -1.703005 2.586255 0.849964 49 1 0 -0.984511 2.807980 -0.758942 50 1 0 -5.042962 -1.029834 0.823101 51 1 0 -5.332761 -2.129742 -0.544785 52 1 0 -5.812228 0.437670 -0.978442 53 1 0 -4.779778 -0.391830 -2.169495 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4956178 0.1478288 0.1427266 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.7688224388 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2529.6876836961 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.37D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000182 0.000098 0.000019 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= 26001408. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1749 461. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2234 226. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.87415845 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000024574 -0.000058205 -0.000011145 2 6 -0.000029904 0.000000365 -0.000049268 3 6 -0.000018896 0.000003033 -0.000010177 4 6 -0.000005454 0.000028887 0.000008359 5 6 0.000000859 -0.000012577 0.000001129 6 6 0.000001681 -0.000001046 0.000004246 7 6 -0.000027089 -0.000028201 0.000020132 8 6 -0.000022369 -0.000049970 -0.000074958 9 6 -0.000052904 -0.000035624 0.000029289 10 6 0.000016617 0.000008345 0.000018447 11 6 -0.000003132 0.000016746 -0.000015770 12 6 0.000008034 -0.000027412 -0.000049951 13 6 0.000016156 0.000038035 0.000003596 14 6 -0.000027054 -0.000012373 -0.000000040 15 6 0.000001904 -0.000008224 0.000057140 16 6 0.000035280 0.000078645 0.000042933 17 6 -0.000014578 -0.000042155 -0.000021422 18 6 -0.000024355 0.000046740 0.000008950 19 1 0.000014640 -0.000007922 0.000010462 20 6 0.000002072 0.000022962 0.000010384 21 16 -0.000004445 0.000007002 -0.000017150 22 6 0.000025877 0.000028276 0.000040746 23 6 0.000019880 -0.000029910 -0.000002835 24 16 0.000003549 -0.000018428 0.000022585 25 1 -0.000006578 0.000019050 0.000013634 26 1 -0.000007399 0.000012483 0.000009765 27 1 -0.000014994 0.000005591 -0.000008457 28 1 0.000015384 -0.000026003 0.000022396 29 1 0.000015821 -0.000009055 0.000001672 30 1 -0.000011267 0.000001940 -0.000006060 31 1 -0.000008943 0.000008098 -0.000010792 32 1 -0.000009074 0.000000523 0.000002126 33 1 0.000002528 -0.000003500 -0.000006352 34 1 0.000008063 -0.000004317 -0.000015244 35 1 0.000000964 -0.000004255 -0.000008370 36 1 0.000006518 0.000003168 -0.000003797 37 1 0.000020097 0.000021773 -0.000000057 38 1 0.000016240 -0.000004395 -0.000011721 39 1 -0.000002195 0.000010742 0.000003306 40 1 0.000008708 0.000003655 -0.000002069 41 1 -0.000004063 -0.000011799 -0.000012175 42 1 0.000005540 0.000005634 0.000006249 43 1 -0.000001862 -0.000016521 -0.000018596 44 1 -0.000024419 -0.000006187 -0.000000987 45 1 0.000037129 0.000016180 0.000000118 46 1 0.000005765 0.000009859 0.000002093 47 1 -0.000013815 0.000012794 0.000012013 48 1 -0.000009170 0.000000255 0.000034024 49 1 0.000013723 0.000015681 -0.000010896 50 1 0.000017932 0.000004717 -0.000007738 51 1 0.000001424 -0.000016291 -0.000002702 52 1 0.000005616 -0.000004002 -0.000012829 53 1 -0.000008615 0.000007192 0.000005769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078645 RMS 0.000020766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087987 RMS 0.000018146 Search for a local minimum. Step number 14 out of a maximum of 318 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 3 5 7 8 6 9 10 11 12 13 14 DE= -1.54D-06 DEPred=-2.18D-06 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 2.0000D-01 6.3267D-02 Trust test= 7.08D-01 RLast= 2.11D-02 DXMaxT set to 1.19D-01 ITU= 1 1 -1 1 1 0 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00228 0.00273 0.00286 0.00302 0.00387 Eigenvalues --- 0.00414 0.00535 0.00673 0.00913 0.01038 Eigenvalues --- 0.01334 0.01555 0.01734 0.01808 0.02028 Eigenvalues --- 0.02281 0.02567 0.02775 0.02943 0.03453 Eigenvalues --- 0.03710 0.03787 0.04021 0.04082 0.04115 Eigenvalues --- 0.04202 0.04278 0.04378 0.04544 0.04700 Eigenvalues --- 0.04812 0.04969 0.05023 0.05071 0.05140 Eigenvalues --- 0.05215 0.05235 0.05293 0.05400 0.05513 Eigenvalues --- 0.05573 0.05604 0.05642 0.05727 0.05823 Eigenvalues --- 0.05907 0.05965 0.06236 0.06437 0.06581 Eigenvalues --- 0.06887 0.07079 0.07209 0.07642 0.07747 Eigenvalues --- 0.08053 0.08153 0.08254 0.08377 0.08558 Eigenvalues --- 0.08737 0.08967 0.09184 0.09622 0.09726 Eigenvalues --- 0.09872 0.10332 0.10770 0.10854 0.10932 Eigenvalues --- 0.11044 0.11209 0.11650 0.11766 0.12433 Eigenvalues --- 0.12680 0.15279 0.15526 0.15700 0.15932 Eigenvalues --- 0.15994 0.15999 0.16003 0.16010 0.16059 Eigenvalues --- 0.16086 0.16203 0.16479 0.16965 0.18373 Eigenvalues --- 0.19085 0.19597 0.20247 0.20446 0.20882 Eigenvalues --- 0.21200 0.21906 0.22575 0.23577 0.24341 Eigenvalues --- 0.24414 0.24910 0.25115 0.25135 0.25630 Eigenvalues --- 0.26493 0.26593 0.27024 0.27274 0.27481 Eigenvalues --- 0.27587 0.28252 0.28658 0.29021 0.29336 Eigenvalues --- 0.29580 0.29988 0.30266 0.30608 0.31420 Eigenvalues --- 0.32504 0.33510 0.33577 0.33819 0.33863 Eigenvalues --- 0.33867 0.33900 0.34006 0.34021 0.34031 Eigenvalues --- 0.34041 0.34059 0.34073 0.34083 0.34098 Eigenvalues --- 0.34143 0.34161 0.34184 0.34227 0.34239 Eigenvalues --- 0.34320 0.34331 0.34380 0.34504 0.34567 Eigenvalues --- 0.34734 0.34917 0.34974 0.35062 0.36464 Eigenvalues --- 0.37287 0.54379 0.86367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.20862329D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61453 0.29835 0.03201 0.02702 0.02810 Iteration 1 RMS(Cart)= 0.00139418 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31649 0.00004 0.00005 -0.00004 0.00001 2.31650 R2 2.96858 0.00004 0.00001 0.00018 0.00019 2.96877 R3 2.92519 0.00007 0.00013 0.00007 0.00020 2.92539 R4 2.06587 -0.00001 -0.00002 -0.00001 -0.00003 2.06583 R5 2.07169 0.00000 0.00002 -0.00002 0.00000 2.07169 R6 2.97291 0.00003 0.00010 -0.00009 0.00001 2.97292 R7 2.93228 -0.00001 -0.00023 0.00016 -0.00007 2.93221 R8 2.07176 0.00001 0.00003 -0.00003 0.00001 2.07176 R9 2.93091 -0.00005 0.00007 -0.00020 -0.00013 2.93078 R10 2.91977 -0.00004 -0.00007 0.00002 -0.00005 2.91972 R11 2.05107 -0.00002 -0.00001 -0.00007 -0.00008 2.05099 R12 2.07071 -0.00001 0.00000 -0.00002 -0.00002 2.07069 R13 2.89875 -0.00002 -0.00001 -0.00001 -0.00002 2.89873 R14 2.07088 -0.00001 0.00001 -0.00004 -0.00003 2.07085 R15 2.07048 0.00001 0.00000 0.00003 0.00002 2.07050 R16 2.05583 0.00000 -0.00001 0.00001 0.00000 2.05583 R17 2.92706 -0.00002 -0.00004 0.00000 -0.00004 2.92702 R18 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R19 2.06228 -0.00002 0.00000 -0.00003 -0.00003 2.06226 R20 2.07002 0.00000 0.00001 0.00000 0.00000 2.07002 R21 2.88918 0.00001 -0.00003 -0.00002 -0.00005 2.88913 R22 2.95010 0.00000 0.00006 0.00004 0.00010 2.95020 R23 2.97415 0.00003 0.00003 0.00000 0.00003 2.97418 R24 2.94849 -0.00007 -0.00009 -0.00005 -0.00014 2.94835 R25 2.88983 0.00000 0.00000 0.00003 0.00004 2.88986 R26 2.06913 -0.00001 0.00000 -0.00001 -0.00001 2.06912 R27 2.06982 0.00001 -0.00003 0.00004 0.00001 2.06983 R28 2.94393 -0.00001 0.00003 0.00001 0.00005 2.94398 R29 2.06469 0.00001 0.00003 -0.00002 0.00001 2.06470 R30 2.06612 0.00000 -0.00001 0.00001 0.00000 2.06612 R31 2.98369 -0.00001 -0.00022 0.00026 0.00004 2.98373 R32 3.53723 0.00000 0.00001 0.00010 0.00011 3.53734 R33 3.59077 0.00002 0.00008 -0.00005 0.00003 3.59080 R34 2.97055 0.00001 0.00006 -0.00008 -0.00002 2.97052 R35 2.06392 0.00001 0.00005 -0.00004 0.00001 2.06393 R36 2.83251 -0.00001 -0.00008 0.00004 -0.00004 2.83246 R37 2.06793 0.00000 0.00003 -0.00005 -0.00002 2.06791 R38 2.05995 0.00000 -0.00006 0.00004 -0.00002 2.05993 R39 2.53116 0.00003 0.00006 -0.00004 0.00001 2.53117 R40 2.05308 0.00000 0.00001 0.00002 0.00002 2.05310 R41 2.86992 0.00002 0.00007 0.00004 0.00011 2.87003 R42 2.94654 -0.00001 -0.00009 0.00008 -0.00001 2.94653 R43 2.07092 -0.00002 0.00000 -0.00005 -0.00005 2.07087 R44 2.05977 0.00002 0.00000 0.00001 0.00002 2.05978 R45 2.06530 -0.00004 -0.00003 -0.00003 -0.00007 2.06523 R46 2.06541 0.00001 0.00002 -0.00002 0.00000 2.06541 R47 2.07074 0.00000 0.00000 0.00001 0.00001 2.07075 R48 2.05884 0.00001 0.00003 -0.00003 0.00000 2.05885 R49 2.06169 0.00001 0.00002 -0.00001 0.00001 2.06170 R50 3.44980 0.00001 0.00019 -0.00022 -0.00003 3.44977 R51 2.88005 0.00001 -0.00006 0.00010 0.00004 2.88009 R52 2.06721 -0.00001 -0.00003 0.00002 -0.00001 2.06720 R53 2.06662 0.00000 -0.00004 0.00006 0.00002 2.06664 R54 3.47885 0.00001 -0.00008 0.00007 -0.00001 3.47884 R55 2.06701 0.00001 0.00001 0.00000 0.00001 2.06702 R56 2.06454 -0.00001 -0.00001 0.00000 -0.00002 2.06452 A1 2.13993 0.00001 0.00017 0.00005 0.00022 2.14014 A2 1.87505 0.00000 -0.00013 -0.00008 -0.00022 1.87483 A3 1.87556 -0.00003 0.00004 -0.00016 -0.00012 1.87544 A4 1.79543 -0.00001 -0.00002 -0.00005 -0.00006 1.79537 A5 1.89316 0.00003 -0.00009 0.00018 0.00009 1.89325 A6 1.86837 0.00001 0.00002 0.00007 0.00009 1.86846 A7 2.00197 0.00002 0.00002 0.00018 0.00020 2.00216 A8 1.97970 0.00001 0.00011 0.00003 0.00014 1.97984 A9 1.84046 -0.00001 -0.00005 -0.00006 -0.00011 1.84035 A10 1.78969 -0.00002 -0.00007 0.00001 -0.00007 1.78963 A11 1.92704 0.00001 0.00001 -0.00005 -0.00004 1.92701 A12 1.92684 -0.00001 -0.00002 -0.00011 -0.00013 1.92671 A13 1.98314 0.00001 -0.00003 -0.00019 -0.00022 1.98293 A14 1.93516 0.00000 0.00012 -0.00007 0.00005 1.93521 A15 1.89163 -0.00001 -0.00011 0.00006 -0.00006 1.89157 A16 1.89572 -0.00001 0.00014 -0.00011 0.00003 1.89575 A17 1.90614 0.00000 -0.00024 0.00031 0.00007 1.90621 A18 1.84699 0.00001 0.00012 0.00003 0.00015 1.84714 A19 1.92268 -0.00001 -0.00006 0.00006 0.00000 1.92268 A20 1.90822 -0.00001 0.00004 -0.00008 -0.00004 1.90818 A21 1.97991 -0.00001 0.00007 -0.00015 -0.00008 1.97983 A22 1.87345 0.00001 -0.00001 0.00003 0.00002 1.87347 A23 1.89188 0.00001 -0.00008 0.00014 0.00007 1.89194 A24 1.88440 0.00001 0.00003 0.00000 0.00004 1.88443 A25 1.91252 -0.00001 0.00005 -0.00009 -0.00004 1.91248 A26 1.99076 0.00000 -0.00002 0.00000 -0.00003 1.99073 A27 1.92086 -0.00001 0.00001 -0.00007 -0.00006 1.92080 A28 1.87545 0.00001 -0.00002 0.00009 0.00007 1.87552 A29 1.88207 0.00000 -0.00003 0.00005 0.00003 1.88209 A30 1.87865 0.00000 0.00001 0.00003 0.00004 1.87868 A31 1.99905 0.00000 0.00006 -0.00019 -0.00013 1.99892 A32 1.92686 -0.00001 -0.00009 0.00011 0.00003 1.92689 A33 1.66532 0.00002 0.00008 0.00016 0.00024 1.66556 A34 1.86354 0.00000 -0.00008 0.00009 0.00002 1.86356 A35 2.04185 -0.00001 -0.00005 -0.00007 -0.00012 2.04172 A36 1.96385 0.00000 0.00009 -0.00010 -0.00001 1.96383 A37 2.06226 0.00001 0.00001 0.00002 0.00003 2.06229 A38 2.03213 -0.00009 -0.00017 0.00011 -0.00006 2.03208 A39 2.16595 0.00009 0.00028 -0.00014 0.00014 2.16609 A40 2.01762 0.00001 0.00011 0.00011 0.00021 2.01783 A41 1.93961 -0.00002 -0.00012 0.00000 -0.00012 1.93950 A42 1.90011 0.00001 -0.00002 -0.00011 -0.00012 1.89998 A43 1.90583 0.00001 0.00016 -0.00002 0.00014 1.90597 A44 1.75658 -0.00003 -0.00015 0.00006 -0.00009 1.75649 A45 1.93625 0.00001 0.00002 -0.00004 -0.00003 1.93623 A46 1.95791 0.00001 -0.00025 0.00018 -0.00007 1.95784 A47 1.91097 -0.00002 -0.00016 0.00019 0.00003 1.91099 A48 1.93171 -0.00001 0.00014 -0.00024 -0.00011 1.93161 A49 1.90813 0.00000 0.00023 -0.00020 0.00003 1.90816 A50 1.90450 0.00000 0.00011 -0.00008 0.00002 1.90452 A51 1.84724 0.00001 -0.00004 0.00015 0.00010 1.84735 A52 1.96140 -0.00001 -0.00011 0.00007 -0.00005 1.96135 A53 1.90176 0.00001 0.00001 0.00000 0.00001 1.90177 A54 1.92986 -0.00001 0.00012 -0.00012 0.00000 1.92986 A55 1.91300 0.00000 -0.00007 0.00004 -0.00002 1.91297 A56 1.90882 0.00000 0.00003 -0.00006 -0.00002 1.90879 A57 1.84538 0.00000 0.00002 0.00007 0.00009 1.84547 A58 1.96254 -0.00003 -0.00008 -0.00012 -0.00020 1.96233 A59 1.91135 0.00001 0.00000 0.00007 0.00006 1.91141 A60 1.89860 0.00002 0.00006 0.00004 0.00010 1.89870 A61 1.93067 -0.00001 -0.00008 -0.00006 -0.00014 1.93053 A62 1.92323 0.00002 0.00012 0.00013 0.00025 1.92348 A63 1.83275 -0.00002 0.00000 -0.00005 -0.00005 1.83270 A64 1.93609 0.00002 -0.00006 -0.00025 -0.00031 1.93579 A65 1.97966 -0.00001 -0.00007 0.00008 0.00001 1.97967 A66 1.85556 0.00001 0.00014 0.00012 0.00026 1.85583 A67 1.95848 -0.00002 -0.00003 -0.00007 -0.00010 1.95838 A68 1.87542 -0.00002 0.00007 -0.00009 -0.00002 1.87540 A69 1.85040 0.00003 -0.00003 0.00023 0.00020 1.85060 A70 1.94977 0.00003 -0.00001 -0.00012 -0.00013 1.94964 A71 1.86646 0.00001 0.00009 -0.00017 -0.00007 1.86639 A72 1.93485 -0.00003 -0.00003 0.00004 0.00001 1.93487 A73 1.90844 -0.00002 -0.00010 0.00010 -0.00001 1.90844 A74 1.93759 0.00001 -0.00001 0.00016 0.00014 1.93773 A75 1.86311 0.00001 0.00007 -0.00002 0.00005 1.86316 A76 2.20281 0.00007 0.00003 0.00022 0.00025 2.20306 A77 2.00417 -0.00004 0.00000 -0.00015 -0.00015 2.00402 A78 2.06521 -0.00004 -0.00002 -0.00016 -0.00018 2.06503 A79 2.16593 -0.00005 -0.00015 -0.00014 -0.00029 2.16564 A80 1.85685 -0.00001 0.00007 0.00003 0.00011 1.85696 A81 2.20377 0.00005 0.00002 0.00012 0.00014 2.20391 A82 1.79785 0.00000 0.00005 0.00015 0.00020 1.79805 A83 1.92699 -0.00001 -0.00018 0.00013 -0.00005 1.92694 A84 1.97778 0.00002 0.00025 -0.00015 0.00009 1.97787 A85 1.93690 -0.00001 -0.00015 -0.00001 -0.00015 1.93675 A86 1.97378 -0.00001 0.00002 -0.00003 -0.00001 1.97377 A87 1.85251 0.00000 0.00000 -0.00008 -0.00008 1.85243 A88 1.82705 0.00002 0.00006 -0.00012 -0.00006 1.82700 A89 1.95559 -0.00002 -0.00013 0.00003 -0.00010 1.95548 A90 1.92100 0.00000 0.00010 -0.00012 -0.00002 1.92098 A91 1.96928 -0.00001 -0.00003 0.00004 0.00002 1.96930 A92 1.93747 0.00000 0.00004 -0.00002 0.00001 1.93748 A93 1.85503 0.00001 -0.00004 0.00018 0.00014 1.85517 A94 1.91343 -0.00002 -0.00006 -0.00008 -0.00014 1.91329 A95 1.96202 -0.00004 0.00001 -0.00014 -0.00013 1.96189 A96 1.93284 0.00000 0.00002 -0.00007 -0.00005 1.93279 A97 1.86326 0.00002 -0.00001 0.00009 0.00008 1.86334 A98 1.88594 0.00001 0.00007 0.00003 0.00010 1.88604 A99 1.90362 0.00002 -0.00003 0.00019 0.00015 1.90378 A100 1.64846 0.00002 0.00022 -0.00018 0.00004 1.64850 A101 1.87004 0.00000 0.00005 -0.00017 -0.00011 1.86992 A102 1.92799 -0.00001 -0.00021 0.00024 0.00004 1.92803 A103 1.87410 0.00002 0.00010 -0.00002 0.00008 1.87418 A104 1.94124 -0.00001 0.00001 -0.00012 -0.00011 1.94113 A105 1.94993 -0.00001 0.00002 0.00004 0.00007 1.94999 A106 1.89944 0.00000 0.00002 0.00003 0.00005 1.89949 A107 1.88941 -0.00001 0.00007 -0.00022 -0.00015 1.88926 A108 1.94407 0.00002 0.00010 0.00001 0.00011 1.94419 A109 1.93200 -0.00001 -0.00003 -0.00002 -0.00006 1.93194 A110 1.88120 0.00000 -0.00016 0.00006 -0.00010 1.88110 A111 1.91185 0.00001 0.00000 0.00013 0.00013 1.91198 A112 1.90441 0.00000 0.00001 0.00004 0.00006 1.90447 A113 1.72741 0.00002 0.00011 -0.00007 0.00004 1.72745 D1 0.59412 -0.00004 -0.00020 -0.00090 -0.00110 0.59302 D2 -1.45451 -0.00003 -0.00021 -0.00105 -0.00126 -1.45577 D3 2.71815 -0.00002 -0.00021 -0.00090 -0.00111 2.71704 D4 -1.47510 -0.00003 -0.00018 -0.00079 -0.00097 -1.47607 D5 2.75946 -0.00002 -0.00018 -0.00095 -0.00113 2.75832 D6 0.64893 -0.00001 -0.00019 -0.00079 -0.00098 0.64795 D7 2.80281 -0.00002 -0.00015 -0.00075 -0.00091 2.80190 D8 0.75418 -0.00001 -0.00016 -0.00091 -0.00107 0.75312 D9 -1.35634 0.00000 -0.00016 -0.00075 -0.00092 -1.35726 D10 -1.70009 -0.00002 0.00015 0.00003 0.00019 -1.69990 D11 1.67808 -0.00003 -0.00045 0.00007 -0.00038 1.67770 D12 0.40703 -0.00003 0.00007 -0.00009 -0.00002 0.40701 D13 -2.49798 -0.00004 -0.00053 -0.00005 -0.00059 -2.49857 D14 2.38217 -0.00001 0.00004 0.00004 0.00008 2.38225 D15 -0.52285 -0.00002 -0.00056 0.00008 -0.00048 -0.52333 D16 0.84685 0.00000 -0.00004 -0.00022 -0.00026 0.84658 D17 2.95079 -0.00001 -0.00017 -0.00015 -0.00032 2.95047 D18 -1.29961 0.00000 -0.00006 -0.00015 -0.00021 -1.29982 D19 3.00084 0.00000 0.00005 -0.00008 -0.00002 3.00082 D20 -1.17840 -0.00001 -0.00007 -0.00001 -0.00007 -1.17847 D21 0.85438 0.00000 0.00004 -0.00001 0.00003 0.85442 D22 -1.22927 -0.00001 0.00000 -0.00022 -0.00022 -1.22949 D23 0.87468 -0.00002 -0.00012 -0.00016 -0.00027 0.87440 D24 2.90746 -0.00001 -0.00001 -0.00016 -0.00017 2.90729 D25 1.60535 0.00000 -0.00038 0.00002 -0.00036 1.60498 D26 -0.53455 0.00000 -0.00032 0.00002 -0.00029 -0.53484 D27 -2.59465 0.00001 -0.00025 -0.00014 -0.00039 -2.59504 D28 -0.56348 -0.00002 -0.00042 -0.00022 -0.00064 -0.56412 D29 -2.70338 -0.00001 -0.00036 -0.00021 -0.00057 -2.70395 D30 1.51971 -0.00001 -0.00029 -0.00038 -0.00067 1.51904 D31 -2.61670 -0.00002 -0.00039 -0.00011 -0.00050 -2.61720 D32 1.52659 -0.00001 -0.00033 -0.00011 -0.00043 1.52616 D33 -0.53351 0.00000 -0.00026 -0.00027 -0.00053 -0.53404 D34 -2.66491 -0.00001 0.00019 -0.00146 -0.00127 -2.66618 D35 -0.48020 0.00000 0.00039 -0.00140 -0.00100 -0.48121 D36 1.65745 0.00001 0.00033 -0.00152 -0.00120 1.65626 D37 -0.52397 -0.00002 0.00045 -0.00181 -0.00136 -0.52533 D38 1.66074 -0.00001 0.00065 -0.00174 -0.00109 1.65965 D39 -2.48479 0.00000 0.00059 -0.00187 -0.00128 -2.48607 D40 1.49608 -0.00001 0.00059 -0.00177 -0.00118 1.49490 D41 -2.60240 0.00000 0.00079 -0.00171 -0.00091 -2.60331 D42 -0.46474 0.00001 0.00073 -0.00183 -0.00110 -0.46585 D43 -0.55894 0.00000 -0.00066 0.00113 0.00047 -0.55848 D44 -2.68062 0.00000 -0.00067 0.00112 0.00045 -2.68016 D45 1.57277 0.00001 -0.00060 0.00097 0.00037 1.57314 D46 -2.72145 0.00000 -0.00090 0.00144 0.00054 -2.72092 D47 1.44006 0.00000 -0.00091 0.00144 0.00052 1.44058 D48 -0.58974 0.00001 -0.00084 0.00128 0.00044 -0.58930 D49 1.55515 -0.00001 -0.00099 0.00130 0.00030 1.55545 D50 -0.56653 -0.00001 -0.00100 0.00129 0.00029 -0.56624 D51 -2.59633 0.00000 -0.00093 0.00114 0.00021 -2.59612 D52 -3.06052 -0.00001 0.00056 -0.00128 -0.00073 -3.06125 D53 1.08402 0.00000 0.00068 -0.00137 -0.00069 1.08333 D54 -1.13331 0.00001 0.00067 -0.00126 -0.00059 -1.13390 D55 1.16789 -0.00001 0.00058 -0.00131 -0.00073 1.16716 D56 -0.97075 0.00000 0.00070 -0.00140 -0.00069 -0.97144 D57 3.09511 0.00001 0.00069 -0.00129 -0.00060 3.09452 D58 -0.93628 -0.00001 0.00046 -0.00116 -0.00070 -0.93698 D59 -3.07492 0.00000 0.00058 -0.00124 -0.00066 -3.07558 D60 0.99094 0.00000 0.00057 -0.00114 -0.00056 0.99038 D61 3.10560 0.00001 0.00009 -0.00020 -0.00011 3.10548 D62 -0.99436 0.00000 0.00006 -0.00031 -0.00025 -0.99461 D63 1.26845 -0.00001 -0.00001 -0.00040 -0.00041 1.26804 D64 1.00253 0.00000 0.00010 -0.00025 -0.00016 1.00237 D65 -3.09743 0.00000 0.00007 -0.00036 -0.00030 -3.09772 D66 -0.83462 -0.00001 0.00000 -0.00045 -0.00045 -0.83507 D67 -1.11079 0.00001 0.00009 -0.00024 -0.00014 -1.11093 D68 1.07244 0.00000 0.00006 -0.00035 -0.00028 1.07216 D69 -2.94794 -0.00001 0.00000 -0.00044 -0.00044 -2.94838 D70 1.93521 0.00002 0.00026 0.00041 0.00066 1.93587 D71 -0.86938 0.00002 0.00041 0.00034 0.00074 -0.86863 D72 -0.17824 0.00001 0.00015 0.00057 0.00072 -0.17752 D73 -2.98282 0.00001 0.00030 0.00049 0.00080 -2.98202 D74 -2.34554 0.00002 0.00023 0.00058 0.00081 -2.34473 D75 1.13306 0.00002 0.00038 0.00051 0.00089 1.13396 D76 -3.11922 -0.00001 -0.00016 0.00054 0.00038 -3.11884 D77 0.96197 0.00000 -0.00022 0.00048 0.00025 0.96223 D78 -1.07612 -0.00001 -0.00023 0.00050 0.00027 -1.07585 D79 -0.21048 0.00001 0.00045 0.00050 0.00095 -0.20954 D80 -2.41248 0.00002 0.00039 0.00043 0.00082 -2.41166 D81 1.83261 0.00001 0.00038 0.00046 0.00084 1.83345 D82 1.06671 0.00002 0.00019 0.00075 0.00094 1.06764 D83 -1.15614 0.00005 0.00033 0.00099 0.00132 -1.15482 D84 3.10041 0.00001 0.00032 0.00058 0.00091 3.10132 D85 -2.97043 0.00003 0.00036 0.00087 0.00124 -2.96919 D86 1.08991 0.00006 0.00051 0.00111 0.00162 1.09153 D87 -0.93673 0.00002 0.00050 0.00071 0.00121 -0.93552 D88 -1.04990 0.00001 0.00028 0.00091 0.00119 -1.04871 D89 3.01043 0.00004 0.00042 0.00115 0.00157 3.01201 D90 0.98380 0.00000 0.00041 0.00075 0.00116 0.98496 D91 1.16804 0.00000 -0.00165 0.00158 -0.00007 1.16797 D92 -0.90142 0.00000 -0.00160 0.00160 0.00000 -0.90142 D93 -3.03571 0.00000 -0.00159 0.00152 -0.00007 -3.03578 D94 -0.96003 -0.00001 -0.00169 0.00147 -0.00021 -0.96024 D95 -3.02948 -0.00001 -0.00164 0.00150 -0.00014 -3.02963 D96 1.11941 -0.00001 -0.00162 0.00141 -0.00021 1.11920 D97 -2.97546 -0.00001 -0.00180 0.00148 -0.00032 -2.97578 D98 1.23827 -0.00001 -0.00175 0.00150 -0.00025 1.23802 D99 -0.89602 -0.00001 -0.00173 0.00142 -0.00032 -0.89634 D100 1.07468 0.00002 0.00050 -0.00019 0.00031 1.07499 D101 -1.04906 0.00001 0.00064 -0.00029 0.00036 -1.04870 D102 -3.07011 0.00001 0.00055 -0.00030 0.00024 -3.06987 D103 -3.08520 0.00001 0.00029 0.00003 0.00032 -3.08489 D104 1.07424 0.00000 0.00043 -0.00006 0.00037 1.07461 D105 -0.94681 -0.00001 0.00033 -0.00008 0.00026 -0.94655 D106 -1.07244 0.00002 0.00041 0.00006 0.00047 -1.07197 D107 3.08700 0.00001 0.00056 -0.00004 0.00052 3.08753 D108 1.06595 0.00001 0.00046 -0.00005 0.00041 1.06636 D109 -0.46675 0.00000 0.00003 -0.00036 -0.00033 -0.46708 D110 1.68716 -0.00002 -0.00014 -0.00047 -0.00061 1.68655 D111 -2.60201 -0.00003 -0.00011 -0.00048 -0.00058 -2.60259 D112 1.65057 0.00001 -0.00007 -0.00029 -0.00037 1.65021 D113 -2.47871 0.00000 -0.00024 -0.00040 -0.00064 -2.47935 D114 -0.48469 -0.00001 -0.00021 -0.00041 -0.00062 -0.48530 D115 -2.61698 0.00002 -0.00007 -0.00022 -0.00028 -2.61726 D116 -0.46307 0.00000 -0.00023 -0.00033 -0.00056 -0.46363 D117 1.53095 -0.00001 -0.00020 -0.00033 -0.00053 1.53041 D118 -0.56403 -0.00001 -0.00039 0.00027 -0.00012 -0.56415 D119 1.67035 -0.00003 -0.00055 0.00012 -0.00043 1.66992 D120 -2.58547 -0.00002 -0.00057 0.00031 -0.00026 -2.58573 D121 -2.70711 0.00000 -0.00026 0.00031 0.00005 -2.70706 D122 -0.47273 -0.00002 -0.00043 0.00016 -0.00027 -0.47299 D123 1.55464 -0.00001 -0.00044 0.00035 -0.00009 1.55455 D124 1.55725 0.00002 -0.00028 0.00033 0.00005 1.55729 D125 -2.49156 0.00000 -0.00045 0.00018 -0.00027 -2.49183 D126 -0.46419 0.00001 -0.00046 0.00037 -0.00010 -0.46429 D127 1.42954 0.00002 0.00064 -0.00028 0.00036 1.42990 D128 -2.68106 -0.00001 0.00047 -0.00042 0.00005 -2.68101 D129 -0.60651 0.00001 0.00057 -0.00032 0.00025 -0.60626 D130 -1.82651 -0.00001 -0.00051 -0.00008 -0.00059 -1.82710 D131 2.29781 -0.00001 -0.00052 -0.00004 -0.00057 2.29724 D132 0.21826 0.00000 -0.00049 -0.00001 -0.00050 0.21777 D133 -0.91208 -0.00002 -0.00043 -0.00093 -0.00135 -0.91343 D134 -2.99960 -0.00002 -0.00036 -0.00087 -0.00122 -3.00083 D135 1.25894 -0.00001 -0.00047 -0.00078 -0.00125 1.25768 D136 -3.12319 -0.00002 -0.00026 -0.00059 -0.00086 -3.12405 D137 1.07247 -0.00001 -0.00019 -0.00054 -0.00073 1.07174 D138 -0.95218 -0.00001 -0.00031 -0.00044 -0.00075 -0.95293 D139 1.11760 0.00000 -0.00031 -0.00059 -0.00090 1.11669 D140 -0.96993 0.00001 -0.00024 -0.00053 -0.00077 -0.97070 D141 -2.99457 0.00001 -0.00036 -0.00044 -0.00080 -2.99537 D142 1.84896 -0.00002 -0.00003 -0.00024 -0.00026 1.84870 D143 -1.13013 -0.00001 -0.00012 0.00046 0.00034 -1.12979 D144 -2.37163 -0.00001 0.00002 -0.00045 -0.00044 -2.37207 D145 0.93246 0.00000 -0.00008 0.00024 0.00017 0.93263 D146 -0.32052 -0.00001 0.00003 -0.00032 -0.00029 -0.32081 D147 2.98357 0.00000 -0.00006 0.00037 0.00031 2.98388 D148 -2.68503 0.00002 0.00014 0.00077 0.00091 -2.68412 D149 0.05218 0.00000 -0.00004 0.00082 0.00078 0.05296 D150 0.28897 0.00002 0.00024 0.00005 0.00029 0.28927 D151 3.02618 0.00000 0.00006 0.00010 0.00016 3.02634 D152 0.54476 -0.00003 -0.00065 -0.00051 -0.00117 0.54359 D153 -1.52439 -0.00001 -0.00043 -0.00065 -0.00108 -1.52546 D154 2.68349 -0.00002 -0.00046 -0.00054 -0.00100 2.68249 D155 -2.25033 -0.00001 -0.00046 -0.00052 -0.00097 -2.25131 D156 1.96371 0.00001 -0.00023 -0.00065 -0.00088 1.96282 D157 -0.11160 0.00000 -0.00026 -0.00054 -0.00081 -0.11241 D158 0.02770 0.00003 0.00066 0.00042 0.00108 0.02878 D159 2.15867 0.00001 0.00053 0.00040 0.00093 2.15959 D160 -2.04438 0.00002 0.00048 0.00065 0.00113 -2.04325 D161 2.08991 0.00002 0.00041 0.00065 0.00106 2.09097 D162 -2.06231 0.00000 0.00028 0.00063 0.00091 -2.06140 D163 0.01783 0.00000 0.00023 0.00088 0.00111 0.01894 D164 -2.11371 0.00001 0.00031 0.00053 0.00084 -2.11286 D165 0.01726 -0.00001 0.00018 0.00051 0.00069 0.01795 D166 2.09740 -0.00001 0.00014 0.00075 0.00089 2.09829 D167 0.90219 0.00000 -0.00046 0.00062 0.00016 0.90234 D168 -1.21491 0.00001 -0.00038 0.00073 0.00035 -1.21456 D169 2.99935 0.00000 -0.00035 0.00057 0.00022 2.99957 D170 -0.83213 0.00002 0.00018 -0.00067 -0.00048 -0.83262 D171 -2.89743 0.00001 0.00027 -0.00061 -0.00034 -2.89777 D172 1.26354 0.00001 0.00021 -0.00066 -0.00045 1.26309 D173 1.27659 0.00000 -0.00003 -0.00055 -0.00058 1.27601 D174 -0.78871 0.00000 0.00006 -0.00049 -0.00043 -0.78915 D175 -2.91092 0.00000 -0.00001 -0.00054 -0.00054 -2.91147 D176 -2.88021 0.00000 0.00002 -0.00057 -0.00055 -2.88076 D177 1.33768 -0.00001 0.00011 -0.00052 -0.00041 1.33727 D178 -0.78454 -0.00001 0.00004 -0.00056 -0.00052 -0.78505 D179 0.35852 -0.00001 0.00024 0.00036 0.00060 0.35911 D180 2.46342 0.00001 0.00031 0.00028 0.00059 2.46401 D181 -1.74973 0.00001 0.00024 0.00044 0.00068 -1.74905 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006326 0.001800 NO RMS Displacement 0.001394 0.001200 NO Predicted change in Energy=-6.846447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.179116 1.810264 -1.541243 2 6 0 2.635673 1.681144 0.343454 3 6 0 3.685523 0.523808 0.506087 4 6 0 0.076957 0.783389 1.875504 5 6 0 3.795349 0.146088 -2.077888 6 6 0 4.962446 -1.425073 -0.563679 7 6 0 3.726744 -0.499499 -0.688109 8 6 0 1.274016 1.479240 -0.364764 9 6 0 -0.062692 1.169635 0.379973 10 6 0 -1.064765 -0.121435 2.390231 11 6 0 -2.391834 0.167630 1.687425 12 6 0 -2.319933 -0.094317 0.153404 13 6 0 -0.857259 0.070128 -0.418026 14 6 0 -0.098759 -1.303392 -0.513369 15 6 0 1.296178 -1.131358 -1.034122 16 6 0 2.424284 -1.208471 -0.316119 17 6 0 2.528258 -1.549321 1.160234 18 6 0 3.408606 -0.393635 1.726439 19 1 0 -0.945309 0.437829 -1.442678 20 6 0 -0.774945 2.554239 0.281029 21 16 0 -2.985384 -1.803387 -0.221012 22 6 0 -4.734989 -1.282995 -0.195312 23 6 0 -4.860302 -0.082801 -1.126252 24 16 0 -3.506871 1.099692 -0.727596 25 1 0 3.105665 2.468010 -0.252380 26 1 0 2.450439 2.099483 1.339716 27 1 0 4.655537 1.022821 0.615619 28 1 0 1.023553 0.285388 2.059632 29 1 0 0.103052 1.704049 2.469134 30 1 0 3.738375 -0.624100 -2.855346 31 1 0 4.757985 0.656392 -2.193629 32 1 0 3.006290 0.873404 -2.256551 33 1 0 4.957938 -2.154679 -1.379849 34 1 0 5.008333 -1.982388 0.373460 35 1 0 5.882527 -0.836232 -0.645111 36 1 0 -1.186971 0.022450 3.468764 37 1 0 -0.810691 -1.178429 2.256424 38 1 0 -2.670411 1.208397 1.868959 39 1 0 -3.195157 -0.434287 2.120745 40 1 0 -0.667786 -1.934590 -1.202768 41 1 0 -0.096396 -1.813191 0.450139 42 1 0 1.359925 -0.770652 -2.056967 43 1 0 3.020404 -2.519170 1.294717 44 1 0 1.559754 -1.630057 1.653755 45 1 0 2.924809 0.146437 2.544140 46 1 0 4.349722 -0.778353 2.127528 47 1 0 -0.124708 3.332999 0.695142 48 1 0 -1.703666 2.585128 0.849819 49 1 0 -0.985292 2.807065 -0.759224 50 1 0 -5.043378 -1.028214 0.822840 51 1 0 -5.332880 -2.129803 -0.543798 52 1 0 -5.811630 0.437141 -0.981084 53 1 0 -4.778220 -0.393857 -2.170311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4955355 0.1478287 0.1427302 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.7333430613 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2529.6522082230 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.37D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000283 -0.000057 -0.000020 Ang= 0.03 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= 25966092. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2301 1028. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2818 2160. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.87415838 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000011864 -0.000028788 0.000028252 2 6 -0.000008233 -0.000008499 -0.000012976 3 6 -0.000000777 0.000015435 0.000003734 4 6 0.000004210 0.000023277 -0.000013992 5 6 -0.000001192 0.000003350 -0.000005728 6 6 0.000003977 -0.000001753 -0.000009480 7 6 -0.000008815 0.000001421 0.000009268 8 6 -0.000034030 0.000000874 0.000006000 9 6 -0.000005368 -0.000018039 0.000003321 10 6 0.000007796 -0.000002580 0.000020946 11 6 0.000008867 0.000003290 0.000029677 12 6 0.000002348 -0.000008796 -0.000013205 13 6 -0.000023822 0.000016405 0.000012434 14 6 -0.000003333 0.000002323 0.000002786 15 6 -0.000010615 -0.000038723 -0.000019973 16 6 -0.000005257 0.000015696 -0.000013441 17 6 0.000000371 -0.000004990 -0.000005521 18 6 0.000009978 -0.000027480 0.000000887 19 1 0.000010884 -0.000000284 0.000001828 20 6 0.000006325 0.000014592 -0.000021284 21 16 -0.000028333 -0.000004299 -0.000018031 22 6 0.000035100 0.000009565 0.000023793 23 6 0.000000640 -0.000017493 0.000008228 24 16 0.000003883 -0.000007751 0.000015103 25 1 -0.000005496 0.000007439 0.000001435 26 1 0.000000264 -0.000001924 0.000010448 27 1 -0.000005231 0.000004179 -0.000008163 28 1 -0.000000535 0.000023948 0.000007281 29 1 0.000005819 -0.000000879 -0.000000434 30 1 -0.000000319 0.000002844 -0.000003227 31 1 -0.000004761 0.000002326 -0.000004536 32 1 -0.000001416 0.000022637 -0.000006089 33 1 -0.000001676 0.000000219 -0.000005281 34 1 0.000001102 -0.000002723 -0.000002223 35 1 -0.000001689 0.000004282 -0.000004277 36 1 0.000004854 0.000002205 0.000001030 37 1 -0.000001066 0.000003932 -0.000000124 38 1 0.000001883 -0.000010862 0.000026684 39 1 -0.000001427 0.000006923 0.000003987 40 1 0.000011599 0.000009922 0.000005695 41 1 0.000004515 -0.000000376 -0.000014817 42 1 0.000006622 -0.000003739 -0.000011907 43 1 0.000005160 0.000001370 0.000003562 44 1 -0.000003203 -0.000007522 0.000008695 45 1 0.000006134 -0.000013074 0.000004064 46 1 -0.000000424 -0.000001312 0.000000903 47 1 -0.000006161 -0.000002676 0.000004848 48 1 0.000016256 0.000010498 -0.000017109 49 1 0.000000653 0.000007093 -0.000017566 50 1 0.000010002 0.000006147 0.000003311 51 1 0.000001646 -0.000010847 -0.000009464 52 1 0.000004935 -0.000000544 -0.000006873 53 1 -0.000000779 0.000003763 -0.000002480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038723 RMS 0.000011469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062136 RMS 0.000013470 Search for a local minimum. Step number 15 out of a maximum of 318 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 3 5 7 8 6 9 10 11 12 13 14 15 DE= 6.88D-08 DEPred=-6.85D-07 R=-1.00D-01 Trust test=-1.00D-01 RLast= 9.41D-03 DXMaxT set to 5.95D-02 ITU= -1 1 1 -1 1 1 0 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00228 0.00269 0.00287 0.00337 0.00388 Eigenvalues --- 0.00446 0.00566 0.00679 0.00917 0.01082 Eigenvalues --- 0.01367 0.01653 0.01766 0.01897 0.02008 Eigenvalues --- 0.02323 0.02582 0.02830 0.02936 0.03465 Eigenvalues --- 0.03736 0.03767 0.04042 0.04075 0.04111 Eigenvalues --- 0.04192 0.04276 0.04399 0.04546 0.04750 Eigenvalues --- 0.04825 0.04948 0.05004 0.05079 0.05139 Eigenvalues --- 0.05200 0.05215 0.05284 0.05387 0.05511 Eigenvalues --- 0.05572 0.05604 0.05642 0.05810 0.05887 Eigenvalues --- 0.05932 0.06066 0.06196 0.06388 0.06594 Eigenvalues --- 0.06909 0.07076 0.07249 0.07626 0.07743 Eigenvalues --- 0.08049 0.08186 0.08250 0.08360 0.08561 Eigenvalues --- 0.08725 0.08958 0.09165 0.09621 0.09728 Eigenvalues --- 0.09851 0.10376 0.10675 0.10813 0.10939 Eigenvalues --- 0.11047 0.11201 0.11731 0.12218 0.12415 Eigenvalues --- 0.12692 0.15168 0.15624 0.15797 0.15929 Eigenvalues --- 0.15978 0.16000 0.16003 0.16032 0.16055 Eigenvalues --- 0.16085 0.16210 0.16437 0.16967 0.18257 Eigenvalues --- 0.19092 0.19450 0.20199 0.20428 0.21104 Eigenvalues --- 0.21175 0.22034 0.22616 0.23609 0.24238 Eigenvalues --- 0.24412 0.24910 0.25124 0.25297 0.25972 Eigenvalues --- 0.26497 0.26680 0.26947 0.27311 0.27477 Eigenvalues --- 0.27572 0.28376 0.28640 0.29006 0.29339 Eigenvalues --- 0.29595 0.29945 0.30251 0.30951 0.31697 Eigenvalues --- 0.32976 0.33514 0.33576 0.33813 0.33860 Eigenvalues --- 0.33871 0.33907 0.33989 0.34021 0.34027 Eigenvalues --- 0.34042 0.34064 0.34067 0.34084 0.34096 Eigenvalues --- 0.34147 0.34158 0.34211 0.34223 0.34236 Eigenvalues --- 0.34320 0.34331 0.34393 0.34475 0.34553 Eigenvalues --- 0.34741 0.34953 0.35001 0.35079 0.36370 Eigenvalues --- 0.39113 0.54391 0.86322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.49231470D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53988 0.30572 0.13285 0.01409 0.00745 Iteration 1 RMS(Cart)= 0.00072917 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31650 -0.00001 0.00001 -0.00001 0.00000 2.31650 R2 2.96877 -0.00001 -0.00009 0.00010 0.00001 2.96878 R3 2.92539 0.00000 -0.00005 0.00009 0.00004 2.92543 R4 2.06583 0.00000 0.00001 -0.00002 -0.00001 2.06583 R5 2.07169 -0.00001 0.00000 -0.00001 -0.00001 2.07168 R6 2.97292 -0.00001 0.00004 -0.00010 -0.00005 2.97287 R7 2.93221 -0.00001 -0.00003 0.00002 -0.00001 2.93220 R8 2.07176 0.00001 0.00001 0.00001 0.00002 2.07178 R9 2.93078 -0.00001 0.00007 -0.00013 -0.00006 2.93072 R10 2.91972 0.00003 0.00001 0.00000 0.00002 2.91974 R11 2.05099 0.00002 0.00003 -0.00003 0.00001 2.05100 R12 2.07069 0.00000 0.00001 -0.00002 -0.00001 2.07068 R13 2.89873 0.00000 -0.00001 0.00000 -0.00001 2.89872 R14 2.07085 0.00000 0.00002 -0.00003 -0.00001 2.07084 R15 2.07050 0.00000 -0.00002 0.00003 0.00001 2.07051 R16 2.05583 -0.00002 0.00000 -0.00003 -0.00003 2.05580 R17 2.92702 0.00000 0.00000 -0.00002 -0.00002 2.92700 R18 2.06878 0.00000 0.00000 0.00000 0.00000 2.06878 R19 2.06226 0.00000 0.00001 -0.00002 -0.00001 2.06225 R20 2.07002 0.00000 0.00000 0.00001 0.00001 2.07002 R21 2.88913 0.00001 0.00003 -0.00006 -0.00002 2.88911 R22 2.95020 -0.00005 -0.00004 -0.00005 -0.00009 2.95011 R23 2.97418 0.00002 0.00001 0.00004 0.00005 2.97422 R24 2.94835 0.00001 0.00002 -0.00005 -0.00003 2.94832 R25 2.88986 0.00001 0.00000 0.00002 0.00003 2.88989 R26 2.06912 0.00000 0.00000 -0.00001 -0.00001 2.06911 R27 2.06983 0.00000 -0.00001 0.00001 0.00000 2.06983 R28 2.94398 0.00000 -0.00002 0.00002 -0.00001 2.94397 R29 2.06470 -0.00001 0.00001 -0.00002 -0.00001 2.06469 R30 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R31 2.98373 0.00004 -0.00008 0.00015 0.00008 2.98380 R32 3.53734 -0.00001 -0.00010 0.00014 0.00004 3.53738 R33 3.59080 0.00001 0.00004 -0.00003 0.00001 3.59081 R34 2.97052 -0.00002 0.00005 -0.00010 -0.00006 2.97047 R35 2.06393 0.00001 0.00000 0.00001 0.00002 2.06395 R36 2.83246 -0.00001 -0.00001 0.00001 0.00000 2.83246 R37 2.06791 0.00001 0.00002 -0.00001 0.00001 2.06792 R38 2.05993 -0.00001 -0.00001 -0.00001 -0.00002 2.05991 R39 2.53117 0.00001 0.00001 0.00001 0.00002 2.53120 R40 2.05310 0.00001 -0.00002 0.00005 0.00003 2.05313 R41 2.87003 -0.00001 -0.00003 0.00003 -0.00001 2.87002 R42 2.94653 -0.00001 0.00000 0.00000 -0.00001 2.94652 R43 2.07087 0.00000 0.00003 -0.00004 -0.00001 2.07085 R44 2.05978 0.00001 -0.00001 0.00003 0.00002 2.05981 R45 2.06523 0.00000 0.00002 -0.00005 -0.00002 2.06521 R46 2.06541 0.00000 0.00001 0.00000 0.00000 2.06541 R47 2.07075 0.00000 -0.00001 0.00001 0.00000 2.07075 R48 2.05885 -0.00002 0.00001 -0.00004 -0.00003 2.05881 R49 2.06170 0.00001 0.00000 0.00002 0.00002 2.06172 R50 3.44977 0.00001 0.00009 -0.00010 -0.00001 3.44976 R51 2.88009 0.00000 -0.00004 0.00004 0.00000 2.88009 R52 2.06720 -0.00001 0.00000 -0.00001 -0.00001 2.06719 R53 2.06664 -0.00001 -0.00003 0.00002 0.00000 2.06664 R54 3.47884 0.00001 0.00002 -0.00005 -0.00003 3.47881 R55 2.06702 0.00000 0.00000 0.00001 0.00001 2.06703 R56 2.06452 0.00000 0.00000 -0.00001 -0.00001 2.06451 A1 2.14014 0.00000 -0.00004 0.00000 -0.00004 2.14010 A2 1.87483 0.00000 0.00009 -0.00011 -0.00003 1.87481 A3 1.87544 -0.00001 0.00007 -0.00013 -0.00006 1.87537 A4 1.79537 0.00002 0.00002 0.00009 0.00011 1.79548 A5 1.89325 -0.00001 -0.00009 0.00007 -0.00001 1.89324 A6 1.86846 0.00000 -0.00005 0.00011 0.00006 1.86852 A7 2.00216 0.00002 -0.00009 0.00010 0.00001 2.00217 A8 1.97984 -0.00004 -0.00003 -0.00004 -0.00008 1.97976 A9 1.84035 0.00001 0.00004 0.00000 0.00005 1.84039 A10 1.78963 0.00001 0.00001 -0.00006 -0.00005 1.78957 A11 1.92701 -0.00001 0.00002 0.00003 0.00005 1.92705 A12 1.92671 0.00001 0.00005 -0.00002 0.00003 1.92675 A13 1.98293 0.00000 0.00008 -0.00003 0.00004 1.98297 A14 1.93521 0.00000 0.00001 -0.00011 -0.00009 1.93512 A15 1.89157 -0.00001 -0.00001 0.00002 0.00002 1.89159 A16 1.89575 -0.00001 0.00004 -0.00015 -0.00011 1.89564 A17 1.90621 0.00002 -0.00010 0.00021 0.00012 1.90633 A18 1.84714 0.00000 -0.00004 0.00007 0.00003 1.84717 A19 1.92268 0.00000 -0.00002 0.00002 0.00000 1.92268 A20 1.90818 -0.00001 0.00003 -0.00007 -0.00004 1.90814 A21 1.97983 0.00001 0.00006 -0.00004 0.00002 1.97985 A22 1.87347 0.00000 -0.00001 0.00001 0.00000 1.87347 A23 1.89194 0.00000 -0.00006 0.00008 0.00002 1.89197 A24 1.88443 -0.00001 0.00000 -0.00001 -0.00001 1.88442 A25 1.91248 0.00000 0.00004 -0.00005 -0.00002 1.91246 A26 1.99073 0.00000 0.00001 -0.00004 -0.00003 1.99071 A27 1.92080 0.00000 0.00003 -0.00002 0.00001 1.92081 A28 1.87552 0.00000 -0.00004 0.00006 0.00002 1.87554 A29 1.88209 0.00000 -0.00003 0.00004 0.00001 1.88210 A30 1.87868 0.00000 -0.00002 0.00003 0.00001 1.87869 A31 1.99892 0.00001 0.00010 -0.00010 0.00000 1.99892 A32 1.92689 0.00001 -0.00005 0.00005 0.00000 1.92689 A33 1.66556 -0.00002 -0.00006 0.00005 -0.00001 1.66554 A34 1.86356 -0.00003 -0.00006 0.00000 -0.00006 1.86350 A35 2.04172 0.00002 0.00001 0.00008 0.00009 2.04181 A36 1.96383 0.00001 0.00006 -0.00009 -0.00002 1.96381 A37 2.06229 0.00006 0.00002 0.00008 0.00010 2.06239 A38 2.03208 -0.00002 -0.00006 -0.00006 -0.00012 2.03196 A39 2.16609 -0.00004 0.00006 -0.00008 -0.00002 2.16607 A40 2.01783 -0.00001 -0.00006 -0.00007 -0.00013 2.01771 A41 1.93950 -0.00002 -0.00002 0.00008 0.00006 1.93956 A42 1.89998 0.00004 0.00005 0.00015 0.00021 1.90019 A43 1.90597 0.00002 0.00002 -0.00010 -0.00007 1.90590 A44 1.75649 -0.00003 -0.00004 -0.00021 -0.00025 1.75624 A45 1.93623 0.00002 0.00005 0.00013 0.00017 1.93640 A46 1.95784 0.00003 -0.00002 0.00016 0.00014 1.95798 A47 1.91099 -0.00001 -0.00008 0.00003 -0.00005 1.91095 A48 1.93161 -0.00002 0.00011 -0.00020 -0.00009 1.93151 A49 1.90816 -0.00001 0.00004 -0.00009 -0.00005 1.90810 A50 1.90452 -0.00001 0.00003 0.00001 0.00004 1.90456 A51 1.84735 0.00000 -0.00008 0.00008 0.00001 1.84735 A52 1.96135 -0.00001 0.00000 0.00007 0.00007 1.96142 A53 1.90177 0.00001 0.00004 0.00000 0.00004 1.90180 A54 1.92986 0.00000 0.00000 -0.00007 -0.00008 1.92978 A55 1.91297 0.00000 -0.00002 0.00001 -0.00001 1.91297 A56 1.90879 0.00001 0.00002 0.00000 0.00002 1.90881 A57 1.84547 -0.00001 -0.00003 -0.00001 -0.00004 1.84542 A58 1.96233 -0.00001 0.00002 -0.00002 0.00001 1.96234 A59 1.91141 -0.00001 -0.00004 -0.00006 -0.00010 1.91131 A60 1.89870 0.00001 0.00003 0.00004 0.00008 1.89877 A61 1.93053 0.00000 0.00007 -0.00017 -0.00011 1.93043 A62 1.92348 0.00002 -0.00010 0.00020 0.00011 1.92359 A63 1.83270 -0.00001 0.00001 0.00001 0.00002 1.83272 A64 1.93579 0.00003 0.00015 -0.00001 0.00014 1.93593 A65 1.97967 -0.00002 -0.00008 0.00001 -0.00007 1.97960 A66 1.85583 0.00000 -0.00007 0.00012 0.00005 1.85588 A67 1.95838 -0.00002 0.00003 -0.00015 -0.00012 1.95825 A68 1.87540 0.00000 0.00005 -0.00007 -0.00001 1.87539 A69 1.85060 0.00000 -0.00009 0.00010 0.00001 1.85061 A70 1.94964 0.00000 0.00005 0.00003 0.00008 1.94973 A71 1.86639 0.00001 0.00008 -0.00003 0.00005 1.86644 A72 1.93487 -0.00001 -0.00001 -0.00009 -0.00010 1.93476 A73 1.90844 -0.00001 -0.00004 0.00003 -0.00001 1.90843 A74 1.93773 0.00000 -0.00007 0.00002 -0.00005 1.93768 A75 1.86316 0.00000 0.00000 0.00002 0.00002 1.86318 A76 2.20306 -0.00004 -0.00010 0.00003 -0.00007 2.20300 A77 2.00402 0.00002 0.00006 -0.00001 0.00005 2.00407 A78 2.06503 0.00002 0.00008 -0.00003 0.00004 2.06508 A79 2.16564 0.00004 0.00005 0.00007 0.00012 2.16576 A80 1.85696 0.00001 -0.00001 -0.00005 -0.00006 1.85690 A81 2.20391 -0.00006 -0.00004 -0.00004 -0.00009 2.20383 A82 1.79805 -0.00001 -0.00007 0.00004 -0.00003 1.79802 A83 1.92694 0.00000 -0.00006 0.00009 0.00002 1.92696 A84 1.97787 0.00000 0.00004 -0.00002 0.00002 1.97790 A85 1.93675 0.00000 0.00002 0.00000 0.00002 1.93677 A86 1.97377 0.00000 0.00003 -0.00006 -0.00002 1.97375 A87 1.85243 0.00000 0.00004 -0.00005 -0.00001 1.85242 A88 1.82700 0.00001 0.00006 -0.00005 0.00001 1.82700 A89 1.95548 0.00000 -0.00001 -0.00003 -0.00005 1.95544 A90 1.92098 0.00000 0.00007 -0.00009 -0.00002 1.92096 A91 1.96930 0.00000 -0.00002 -0.00001 -0.00003 1.96927 A92 1.93748 0.00000 0.00002 -0.00001 0.00001 1.93749 A93 1.85517 0.00001 -0.00011 0.00018 0.00008 1.85524 A94 1.91329 -0.00001 0.00006 -0.00015 -0.00009 1.91320 A95 1.96189 0.00002 0.00006 0.00000 0.00007 1.96196 A96 1.93279 0.00000 0.00004 -0.00005 -0.00001 1.93278 A97 1.86334 -0.00001 -0.00004 0.00005 0.00001 1.86334 A98 1.88604 -0.00001 -0.00004 0.00001 -0.00003 1.88601 A99 1.90378 -0.00001 -0.00009 0.00014 0.00005 1.90383 A100 1.64850 0.00002 0.00007 0.00010 0.00017 1.64867 A101 1.86992 0.00000 0.00013 -0.00011 0.00003 1.86995 A102 1.92803 -0.00001 -0.00009 0.00005 -0.00004 1.92799 A103 1.87418 0.00001 -0.00001 0.00012 0.00011 1.87430 A104 1.94113 0.00000 0.00006 -0.00013 -0.00007 1.94106 A105 1.94999 0.00000 -0.00006 0.00005 -0.00001 1.94999 A106 1.89949 0.00000 -0.00004 0.00002 -0.00002 1.89947 A107 1.88926 0.00000 0.00012 -0.00017 -0.00005 1.88921 A108 1.94419 0.00001 -0.00005 0.00012 0.00007 1.94426 A109 1.93194 0.00000 0.00002 -0.00005 -0.00003 1.93192 A110 1.88110 0.00000 0.00004 -0.00008 -0.00004 1.88106 A111 1.91198 0.00000 -0.00010 0.00013 0.00003 1.91200 A112 1.90447 0.00000 -0.00003 0.00004 0.00001 1.90449 A113 1.72745 0.00001 0.00003 0.00005 0.00008 1.72753 D1 0.59302 0.00002 0.00042 -0.00008 0.00033 0.59335 D2 -1.45577 0.00002 0.00049 -0.00004 0.00046 -1.45531 D3 2.71704 0.00003 0.00042 0.00001 0.00043 2.71748 D4 -1.47607 0.00000 0.00034 -0.00010 0.00024 -1.47584 D5 2.75832 0.00000 0.00042 -0.00006 0.00036 2.75868 D6 0.64795 0.00000 0.00034 -0.00001 0.00033 0.64828 D7 2.80190 0.00000 0.00032 -0.00011 0.00021 2.80212 D8 0.75312 0.00000 0.00040 -0.00007 0.00033 0.75345 D9 -1.35726 0.00000 0.00033 -0.00002 0.00031 -1.35695 D10 -1.69990 -0.00003 0.00004 -0.00032 -0.00028 -1.70018 D11 1.67770 -0.00002 -0.00003 -0.00003 -0.00006 1.67764 D12 0.40701 -0.00001 0.00015 -0.00040 -0.00025 0.40677 D13 -2.49857 0.00000 0.00008 -0.00011 -0.00003 -2.49860 D14 2.38225 0.00000 0.00007 -0.00020 -0.00013 2.38212 D15 -0.52333 0.00000 0.00000 0.00009 0.00008 -0.52325 D16 0.84658 0.00004 0.00005 0.00029 0.00033 0.84692 D17 2.95047 0.00002 0.00001 0.00026 0.00027 2.95074 D18 -1.29982 0.00003 0.00004 0.00020 0.00024 -1.29959 D19 3.00082 0.00000 -0.00004 0.00025 0.00021 3.00103 D20 -1.17847 -0.00002 -0.00008 0.00022 0.00014 -1.17834 D21 0.85442 -0.00001 -0.00005 0.00016 0.00011 0.85452 D22 -1.22949 0.00002 0.00004 0.00020 0.00023 -1.22925 D23 0.87440 0.00000 0.00000 0.00017 0.00017 0.87457 D24 2.90729 0.00001 0.00003 0.00011 0.00014 2.90743 D25 1.60498 0.00001 0.00007 -0.00017 -0.00010 1.60488 D26 -0.53484 0.00001 0.00006 -0.00011 -0.00004 -0.53488 D27 -2.59504 0.00001 0.00016 -0.00026 -0.00010 -2.59513 D28 -0.56412 0.00000 0.00020 -0.00023 -0.00003 -0.56415 D29 -2.70395 0.00000 0.00019 -0.00016 0.00003 -2.70392 D30 1.51904 0.00000 0.00028 -0.00031 -0.00003 1.51902 D31 -2.61720 0.00000 0.00014 -0.00021 -0.00007 -2.61728 D32 1.52616 0.00000 0.00013 -0.00015 -0.00001 1.52614 D33 -0.53404 0.00000 0.00023 -0.00029 -0.00007 -0.53411 D34 -2.66618 0.00001 0.00056 0.00032 0.00088 -2.66531 D35 -0.48121 0.00001 0.00053 0.00020 0.00072 -0.48048 D36 1.65626 0.00004 0.00061 0.00051 0.00112 1.65738 D37 -0.52533 0.00000 0.00068 0.00001 0.00069 -0.52464 D38 1.65965 -0.00001 0.00065 -0.00011 0.00054 1.66019 D39 -2.48607 0.00002 0.00073 0.00021 0.00094 -2.48514 D40 1.49490 -0.00001 0.00064 0.00005 0.00069 1.49558 D41 -2.60331 -0.00001 0.00060 -0.00007 0.00053 -2.60278 D42 -0.46585 0.00002 0.00069 0.00024 0.00093 -0.46492 D43 -0.55848 0.00000 -0.00036 -0.00010 -0.00047 -0.55894 D44 -2.68016 0.00000 -0.00034 -0.00012 -0.00046 -2.68063 D45 1.57314 0.00000 -0.00027 -0.00012 -0.00039 1.57275 D46 -2.72092 0.00001 -0.00047 0.00017 -0.00030 -2.72121 D47 1.44058 0.00000 -0.00045 0.00015 -0.00029 1.44029 D48 -0.58930 0.00001 -0.00037 0.00015 -0.00022 -0.58952 D49 1.55545 0.00000 -0.00039 0.00006 -0.00033 1.55512 D50 -0.56624 0.00000 -0.00037 0.00004 -0.00033 -0.56657 D51 -2.59612 0.00000 -0.00029 0.00004 -0.00025 -2.59638 D52 -3.06125 0.00000 0.00059 -0.00068 -0.00010 -3.06135 D53 1.08333 0.00000 0.00062 -0.00069 -0.00006 1.08326 D54 -1.13390 0.00000 0.00058 -0.00063 -0.00005 -1.13395 D55 1.16716 0.00000 0.00060 -0.00068 -0.00008 1.16708 D56 -0.97144 0.00000 0.00063 -0.00068 -0.00005 -0.97149 D57 3.09452 0.00000 0.00059 -0.00063 -0.00003 3.09448 D58 -0.93698 0.00001 0.00053 -0.00058 -0.00005 -0.93703 D59 -3.07558 0.00000 0.00057 -0.00059 -0.00002 -3.07560 D60 0.99038 0.00000 0.00053 -0.00053 0.00000 0.99037 D61 3.10548 -0.00001 0.00010 -0.00022 -0.00012 3.10536 D62 -0.99461 0.00000 0.00016 -0.00031 -0.00015 -0.99476 D63 1.26804 0.00001 0.00017 -0.00026 -0.00009 1.26795 D64 1.00237 0.00000 0.00012 -0.00023 -0.00011 1.00226 D65 -3.09772 0.00000 0.00018 -0.00032 -0.00014 -3.09786 D66 -0.83507 0.00001 0.00019 -0.00027 -0.00008 -0.83516 D67 -1.11093 0.00000 0.00011 -0.00023 -0.00011 -1.11105 D68 1.07216 0.00000 0.00017 -0.00031 -0.00014 1.07201 D69 -2.94838 0.00001 0.00018 -0.00027 -0.00009 -2.94847 D70 1.93587 -0.00001 -0.00020 -0.00005 -0.00026 1.93561 D71 -0.86863 0.00000 -0.00017 0.00002 -0.00015 -0.86878 D72 -0.17752 -0.00002 -0.00029 0.00000 -0.00029 -0.17782 D73 -2.98202 -0.00001 -0.00025 0.00007 -0.00018 -2.98221 D74 -2.34473 -0.00001 -0.00027 0.00000 -0.00027 -2.34499 D75 1.13396 0.00001 -0.00024 0.00008 -0.00016 1.13380 D76 -3.11884 -0.00003 -0.00037 0.00013 -0.00025 -3.11908 D77 0.96223 0.00000 -0.00032 0.00016 -0.00017 0.96206 D78 -1.07585 -0.00001 -0.00037 0.00015 -0.00022 -1.07607 D79 -0.20954 -0.00002 -0.00030 -0.00014 -0.00043 -0.20997 D80 -2.41166 0.00000 -0.00024 -0.00011 -0.00035 -2.41201 D81 1.83345 -0.00001 -0.00029 -0.00012 -0.00040 1.83305 D82 1.06764 0.00000 -0.00030 0.00001 -0.00029 1.06735 D83 -1.15482 0.00001 -0.00039 0.00020 -0.00019 -1.15501 D84 3.10132 0.00002 -0.00019 -0.00001 -0.00020 3.10112 D85 -2.96919 -0.00002 -0.00037 -0.00010 -0.00047 -2.96966 D86 1.09153 -0.00001 -0.00046 0.00010 -0.00037 1.09116 D87 -0.93552 0.00000 -0.00027 -0.00011 -0.00038 -0.93590 D88 -1.04871 -0.00005 -0.00038 -0.00033 -0.00071 -1.04943 D89 3.01201 -0.00003 -0.00048 -0.00013 -0.00061 3.01140 D90 0.98496 -0.00002 -0.00028 -0.00034 -0.00062 0.98434 D91 1.16797 -0.00001 -0.00059 -0.00057 -0.00116 1.16681 D92 -0.90142 -0.00001 -0.00061 -0.00054 -0.00115 -0.90257 D93 -3.03578 -0.00002 -0.00057 -0.00068 -0.00126 -3.03703 D94 -0.96024 0.00001 -0.00052 -0.00045 -0.00097 -0.96121 D95 -3.02963 0.00001 -0.00055 -0.00042 -0.00096 -3.03059 D96 1.11920 0.00000 -0.00051 -0.00057 -0.00107 1.11813 D97 -2.97578 0.00000 -0.00054 -0.00029 -0.00083 -2.97661 D98 1.23802 0.00000 -0.00057 -0.00025 -0.00082 1.23720 D99 -0.89634 -0.00001 -0.00053 -0.00040 -0.00093 -0.89727 D100 1.07499 -0.00001 0.00000 -0.00028 -0.00028 1.07471 D101 -1.04870 -0.00001 -0.00001 -0.00034 -0.00034 -1.04904 D102 -3.06987 -0.00001 0.00002 -0.00028 -0.00026 -3.07013 D103 -3.08489 0.00000 -0.00009 -0.00019 -0.00028 -3.08517 D104 1.07461 0.00000 -0.00009 -0.00025 -0.00034 1.07427 D105 -0.94655 0.00000 -0.00007 -0.00019 -0.00027 -0.94682 D106 -1.07197 0.00000 -0.00015 -0.00014 -0.00028 -1.07225 D107 3.08753 0.00000 -0.00015 -0.00019 -0.00034 3.08718 D108 1.06636 0.00000 -0.00013 -0.00014 -0.00027 1.06609 D109 -0.46708 0.00001 0.00018 0.00053 0.00072 -0.46636 D110 1.68655 0.00000 0.00026 0.00025 0.00051 1.68706 D111 -2.60259 -0.00001 0.00027 0.00026 0.00052 -2.60207 D112 1.65021 0.00002 0.00022 0.00058 0.00080 1.65101 D113 -2.47935 0.00001 0.00029 0.00030 0.00060 -2.47875 D114 -0.48530 0.00000 0.00030 0.00031 0.00061 -0.48469 D115 -2.61726 0.00002 0.00018 0.00058 0.00076 -2.61651 D116 -0.46363 0.00001 0.00025 0.00030 0.00055 -0.46309 D117 1.53041 -0.00001 0.00026 0.00030 0.00056 1.53097 D118 -0.56415 0.00000 -0.00011 -0.00033 -0.00044 -0.56459 D119 1.66992 -0.00001 -0.00008 -0.00043 -0.00051 1.66940 D120 -2.58573 -0.00002 -0.00014 -0.00043 -0.00057 -2.58630 D121 -2.70706 0.00001 -0.00013 -0.00011 -0.00024 -2.70729 D122 -0.47299 0.00000 -0.00009 -0.00022 -0.00031 -0.47330 D123 1.55455 0.00000 -0.00016 -0.00021 -0.00037 1.55418 D124 1.55729 0.00001 -0.00012 -0.00014 -0.00026 1.55703 D125 -2.49183 0.00000 -0.00009 -0.00025 -0.00033 -2.49216 D126 -0.46429 0.00000 -0.00015 -0.00025 -0.00039 -0.46468 D127 1.42990 0.00001 0.00000 0.00060 0.00060 1.43051 D128 -2.68101 0.00000 0.00005 0.00042 0.00047 -2.68054 D129 -0.60626 0.00001 -0.00002 0.00057 0.00055 -0.60572 D130 -1.82710 0.00000 0.00031 -0.00085 -0.00055 -1.82765 D131 2.29724 0.00000 0.00031 -0.00099 -0.00068 2.29656 D132 0.21777 -0.00001 0.00028 -0.00090 -0.00062 0.21715 D133 -0.91343 0.00001 0.00039 0.00006 0.00045 -0.91298 D134 -3.00083 0.00001 0.00036 0.00002 0.00038 -3.00045 D135 1.25768 0.00001 0.00033 0.00005 0.00038 1.25806 D136 -3.12405 0.00000 0.00023 0.00019 0.00042 -3.12363 D137 1.07174 0.00000 0.00020 0.00014 0.00035 1.07209 D138 -0.95293 -0.00001 0.00017 0.00018 0.00034 -0.95259 D139 1.11669 0.00000 0.00020 0.00029 0.00049 1.11718 D140 -0.97070 0.00000 0.00018 0.00024 0.00042 -0.97028 D141 -2.99537 -0.00001 0.00014 0.00027 0.00042 -2.99496 D142 1.84870 0.00000 0.00014 -0.00014 0.00001 1.84871 D143 -1.12979 -0.00001 -0.00016 -0.00006 -0.00022 -1.13001 D144 -2.37207 0.00001 0.00025 -0.00013 0.00012 -2.37195 D145 0.93263 0.00000 -0.00006 -0.00005 -0.00011 0.93252 D146 -0.32081 0.00001 0.00018 -0.00006 0.00011 -0.32070 D147 2.98388 0.00000 -0.00013 0.00002 -0.00011 2.98377 D148 -2.68412 -0.00002 -0.00030 -0.00008 -0.00039 -2.68450 D149 0.05296 -0.00002 -0.00033 -0.00017 -0.00050 0.05246 D150 0.28927 -0.00001 0.00001 -0.00016 -0.00015 0.28911 D151 3.02634 -0.00001 -0.00002 -0.00025 -0.00026 3.02608 D152 0.54359 0.00001 0.00030 -0.00019 0.00011 0.54370 D153 -1.52546 0.00000 0.00035 -0.00026 0.00009 -1.52537 D154 2.68249 0.00001 0.00032 -0.00024 0.00008 2.68256 D155 -2.25131 -0.00001 0.00031 -0.00014 0.00017 -2.25114 D156 1.96282 -0.00001 0.00036 -0.00021 0.00015 1.96297 D157 -0.11241 -0.00001 0.00033 -0.00020 0.00013 -0.11228 D158 0.02878 -0.00001 -0.00029 0.00024 -0.00005 0.02873 D159 2.15959 0.00000 -0.00028 0.00016 -0.00012 2.15947 D160 -2.04325 0.00000 -0.00042 0.00038 -0.00004 -2.04329 D161 2.09097 0.00000 -0.00040 0.00037 -0.00003 2.09094 D162 -2.06140 0.00000 -0.00039 0.00029 -0.00010 -2.06150 D163 0.01894 0.00000 -0.00052 0.00051 -0.00001 0.01893 D164 -2.11286 0.00000 -0.00031 0.00027 -0.00005 -2.11291 D165 0.01795 0.00000 -0.00030 0.00018 -0.00011 0.01784 D166 2.09829 0.00000 -0.00044 0.00041 -0.00003 2.09826 D167 0.90234 -0.00001 -0.00028 0.00001 -0.00027 0.90207 D168 -1.21456 0.00000 -0.00038 0.00020 -0.00018 -1.21474 D169 2.99957 0.00000 -0.00028 0.00008 -0.00020 2.99937 D170 -0.83262 0.00001 0.00051 -0.00062 -0.00010 -0.83272 D171 -2.89777 0.00001 0.00042 -0.00049 -0.00007 -2.89784 D172 1.26309 0.00001 0.00047 -0.00059 -0.00012 1.26298 D173 1.27601 0.00000 0.00052 -0.00069 -0.00017 1.27584 D174 -0.78915 0.00000 0.00043 -0.00057 -0.00014 -0.78928 D175 -2.91147 0.00000 0.00048 -0.00067 -0.00019 -2.91165 D176 -2.88076 0.00000 0.00047 -0.00072 -0.00025 -2.88101 D177 1.33727 0.00000 0.00038 -0.00060 -0.00022 1.33705 D178 -0.78505 -0.00001 0.00043 -0.00070 -0.00027 -0.78532 D179 0.35911 0.00000 -0.00047 0.00092 0.00045 0.35957 D180 2.46401 0.00001 -0.00044 0.00093 0.00049 2.46450 D181 -1.74905 0.00000 -0.00050 0.00100 0.00050 -1.74855 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003180 0.001800 NO RMS Displacement 0.000729 0.001200 YES Predicted change in Energy=-2.603068D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.178919 1.809770 -1.541792 2 6 0 2.635707 1.681230 0.342877 3 6 0 3.685423 0.523839 0.506047 4 6 0 0.077277 0.783764 1.875174 5 6 0 3.796266 0.145425 -2.077759 6 6 0 4.962202 -1.425667 -0.562690 7 6 0 3.726826 -0.499772 -0.687847 8 6 0 1.274003 1.479086 -0.365233 9 6 0 -0.062651 1.169901 0.379673 10 6 0 -1.063850 -0.121763 2.390009 11 6 0 -2.391403 0.166746 1.687859 12 6 0 -2.320006 -0.094317 0.153667 13 6 0 -0.857480 0.070435 -0.418167 14 6 0 -0.098944 -1.303012 -0.513788 15 6 0 1.296060 -1.130925 -1.034343 16 6 0 2.424045 -1.208285 -0.316152 17 6 0 2.527553 -1.548922 1.160279 18 6 0 3.407961 -0.393296 1.726500 19 1 0 -0.945892 0.438169 -1.442786 20 6 0 -0.774262 2.554801 0.280478 21 16 0 -2.985313 -1.803342 -0.221301 22 6 0 -4.735033 -1.283339 -0.195792 23 6 0 -4.860400 -0.082692 -1.126139 24 16 0 -3.507432 1.099930 -0.726361 25 1 0 3.105840 2.467775 -0.253264 26 1 0 2.450499 2.099943 1.338982 27 1 0 4.655475 1.022756 0.615772 28 1 0 1.024133 0.286189 2.059148 29 1 0 0.103024 1.704438 2.468788 30 1 0 3.739477 -0.624951 -2.855039 31 1 0 4.759110 0.655433 -2.193139 32 1 0 3.007523 0.872922 -2.257000 33 1 0 4.957723 -2.155549 -1.378610 34 1 0 5.007589 -1.982660 0.374661 35 1 0 5.882496 -0.837137 -0.644024 36 1 0 -1.185721 0.021765 3.468624 37 1 0 -0.809200 -1.178571 2.255817 38 1 0 -2.670699 1.207194 1.870074 39 1 0 -3.194088 -0.435980 2.121235 40 1 0 -0.667885 -1.934120 -1.203348 41 1 0 -0.096658 -1.812938 0.449642 42 1 0 1.359997 -0.770185 -2.057180 43 1 0 3.019457 -2.518841 1.295073 44 1 0 1.558901 -1.629370 1.653582 45 1 0 2.923982 0.147063 2.543888 46 1 0 4.348893 -0.778106 2.127936 47 1 0 -0.123981 3.333135 0.695324 48 1 0 -1.703423 2.585998 0.848497 49 1 0 -0.983571 2.807995 -0.759907 50 1 0 -5.043679 -1.029071 0.822402 51 1 0 -5.332759 -2.130052 -0.544789 52 1 0 -5.811898 0.436965 -0.981040 53 1 0 -4.777867 -0.393198 -2.170320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4955513 0.1478313 0.1427294 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.7478053475 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2529.6666687100 Hartrees. ------------------------------------------------------------------------------ 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.37D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000003 0.000013 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= 25948443. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2924 2879. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2321 1. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.87415854 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0067 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000008663 0.000022936 -0.000000599 2 6 0.000006596 0.000006332 -0.000001984 3 6 -0.000014973 0.000006260 0.000006938 4 6 0.000003447 0.000002540 0.000013472 5 6 -0.000007143 0.000002379 -0.000006297 6 6 0.000004545 0.000002700 -0.000007351 7 6 0.000001323 -0.000007444 -0.000001959 8 6 -0.000015191 0.000008081 -0.000010875 9 6 0.000017856 -0.000002780 0.000000940 10 6 -0.000000744 -0.000002699 0.000007501 11 6 0.000008968 0.000007027 -0.000008503 12 6 0.000008121 0.000006256 0.000002093 13 6 -0.000017597 -0.000016913 0.000007131 14 6 -0.000001168 0.000013423 -0.000001457 15 6 0.000003155 -0.000011699 -0.000009487 16 6 -0.000000684 0.000004207 -0.000001688 17 6 -0.000005394 -0.000007649 0.000004099 18 6 0.000007911 -0.000008645 -0.000001376 19 1 0.000000060 0.000000377 -0.000002695 20 6 -0.000005363 -0.000001831 0.000005457 21 16 0.000003522 -0.000005296 -0.000001652 22 6 0.000014934 -0.000003927 0.000005477 23 6 0.000001623 -0.000001661 0.000008756 24 16 -0.000001808 0.000005620 -0.000001539 25 1 -0.000003110 -0.000002371 -0.000000626 26 1 0.000000611 -0.000004789 0.000002261 27 1 -0.000003987 -0.000000740 -0.000004452 28 1 -0.000005948 -0.000000252 -0.000002186 29 1 -0.000002358 -0.000008087 0.000007345 30 1 0.000001728 -0.000002177 -0.000003864 31 1 -0.000002712 -0.000002257 -0.000002860 32 1 -0.000002849 -0.000002457 -0.000008703 33 1 -0.000001536 0.000002857 -0.000004881 34 1 0.000004159 0.000003107 -0.000001158 35 1 -0.000002782 0.000001621 -0.000001872 36 1 0.000000712 0.000002214 0.000004174 37 1 -0.000008609 -0.000007215 0.000000017 38 1 0.000005760 -0.000004310 -0.000012786 39 1 0.000003180 0.000000843 0.000004584 40 1 0.000007656 0.000011475 -0.000000710 41 1 0.000010830 0.000006057 -0.000004810 42 1 -0.000002490 0.000001939 0.000001945 43 1 0.000003098 0.000004925 0.000004961 44 1 0.000003670 0.000007031 0.000005462 45 1 -0.000004505 -0.000002263 0.000003286 46 1 -0.000006259 -0.000006037 0.000001452 47 1 -0.000007047 -0.000006659 0.000002151 48 1 -0.000010683 -0.000014783 0.000012047 49 1 -0.000010225 -0.000004639 0.000004544 50 1 0.000000933 0.000004252 0.000004776 51 1 0.000004538 0.000000027 -0.000006528 52 1 0.000002442 0.000002834 -0.000003677 53 1 0.000005124 0.000002259 -0.000004295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022936 RMS 0.000006536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032729 RMS 0.000007061 Search for a local minimum. Step number 16 out of a maximum of 318 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 3 5 7 8 6 9 10 11 12 13 14 15 16 DE= -1.59D-07 DEPred=-2.60D-07 R= 6.09D-01 Trust test= 6.09D-01 RLast= 5.73D-03 DXMaxT set to 5.95D-02 ITU= 0 -1 1 1 -1 1 1 0 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00228 0.00267 0.00298 0.00334 0.00386 Eigenvalues --- 0.00454 0.00602 0.00678 0.00915 0.01079 Eigenvalues --- 0.01369 0.01652 0.01781 0.01909 0.02014 Eigenvalues --- 0.02324 0.02605 0.02839 0.02958 0.03526 Eigenvalues --- 0.03735 0.03820 0.04075 0.04103 0.04124 Eigenvalues --- 0.04170 0.04278 0.04533 0.04560 0.04777 Eigenvalues --- 0.04836 0.04896 0.04992 0.05102 0.05138 Eigenvalues --- 0.05171 0.05220 0.05306 0.05382 0.05525 Eigenvalues --- 0.05589 0.05616 0.05650 0.05800 0.05914 Eigenvalues --- 0.05939 0.06177 0.06318 0.06519 0.06848 Eigenvalues --- 0.06905 0.07074 0.07301 0.07652 0.07844 Eigenvalues --- 0.08038 0.08195 0.08265 0.08356 0.08568 Eigenvalues --- 0.08714 0.09003 0.09268 0.09620 0.09720 Eigenvalues --- 0.09760 0.10386 0.10650 0.10818 0.10941 Eigenvalues --- 0.11053 0.11227 0.11823 0.12171 0.12435 Eigenvalues --- 0.12704 0.15321 0.15621 0.15840 0.15931 Eigenvalues --- 0.15997 0.16002 0.16005 0.16030 0.16074 Eigenvalues --- 0.16207 0.16264 0.16447 0.17189 0.18263 Eigenvalues --- 0.19095 0.19802 0.20268 0.20692 0.21142 Eigenvalues --- 0.21465 0.22071 0.22934 0.23601 0.24175 Eigenvalues --- 0.24529 0.24938 0.25143 0.25247 0.26244 Eigenvalues --- 0.26505 0.26791 0.26940 0.27278 0.27492 Eigenvalues --- 0.27770 0.28560 0.28878 0.29311 0.29502 Eigenvalues --- 0.29764 0.29947 0.30242 0.30942 0.32302 Eigenvalues --- 0.32967 0.33515 0.33567 0.33808 0.33855 Eigenvalues --- 0.33870 0.33901 0.33976 0.34026 0.34029 Eigenvalues --- 0.34041 0.34063 0.34069 0.34084 0.34100 Eigenvalues --- 0.34156 0.34165 0.34202 0.34225 0.34308 Eigenvalues --- 0.34327 0.34365 0.34385 0.34456 0.34679 Eigenvalues --- 0.34738 0.34935 0.35021 0.35525 0.36322 Eigenvalues --- 0.39676 0.54374 0.86434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.99219698D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.55955 0.23016 0.13213 0.06529 0.01286 Iteration 1 RMS(Cart)= 0.00030779 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31650 0.00001 0.00000 0.00000 0.00000 2.31650 R2 2.96878 0.00000 -0.00005 0.00005 0.00000 2.96878 R3 2.92543 -0.00001 -0.00004 0.00003 -0.00001 2.92542 R4 2.06583 0.00000 0.00001 -0.00001 0.00000 2.06583 R5 2.07168 0.00000 0.00000 -0.00001 -0.00001 2.07168 R6 2.97287 0.00000 0.00005 -0.00001 0.00004 2.97291 R7 2.93220 0.00000 -0.00001 0.00001 0.00000 2.93220 R8 2.07178 0.00000 0.00000 0.00001 0.00001 2.07179 R9 2.93072 0.00000 0.00006 -0.00005 0.00001 2.93073 R10 2.91974 -0.00001 0.00000 -0.00001 -0.00001 2.91973 R11 2.05100 0.00000 0.00001 -0.00001 0.00000 2.05100 R12 2.07068 0.00000 0.00001 -0.00001 0.00000 2.07068 R13 2.89872 0.00000 0.00000 0.00001 0.00001 2.89872 R14 2.07084 0.00000 0.00001 -0.00001 0.00001 2.07085 R15 2.07051 0.00000 -0.00001 0.00001 0.00000 2.07051 R16 2.05580 0.00000 0.00001 -0.00002 0.00000 2.05580 R17 2.92700 0.00001 0.00001 0.00000 0.00001 2.92701 R18 2.06878 0.00000 0.00000 0.00000 0.00000 2.06877 R19 2.06225 0.00000 0.00001 -0.00001 -0.00001 2.06224 R20 2.07002 0.00000 0.00000 0.00000 0.00000 2.07003 R21 2.88911 0.00000 0.00003 -0.00001 0.00002 2.88913 R22 2.95011 0.00003 0.00002 0.00002 0.00004 2.95015 R23 2.97422 -0.00001 -0.00001 0.00000 -0.00001 2.97421 R24 2.94832 0.00001 0.00002 -0.00001 0.00001 2.94833 R25 2.88989 0.00000 -0.00001 0.00001 0.00000 2.88989 R26 2.06911 0.00000 0.00001 -0.00001 0.00000 2.06911 R27 2.06983 -0.00001 -0.00001 -0.00001 -0.00002 2.06981 R28 2.94397 0.00000 -0.00001 0.00001 0.00000 2.94397 R29 2.06469 0.00001 0.00001 0.00001 0.00002 2.06470 R30 2.06612 0.00000 0.00000 0.00000 0.00000 2.06611 R31 2.98380 -0.00001 -0.00007 0.00006 -0.00002 2.98379 R32 3.53738 0.00000 -0.00007 0.00005 -0.00002 3.53736 R33 3.59081 -0.00001 0.00002 -0.00002 0.00000 3.59081 R34 2.97047 0.00002 0.00005 0.00000 0.00005 2.97051 R35 2.06395 0.00000 -0.00001 0.00001 0.00000 2.06395 R36 2.83246 -0.00001 0.00000 -0.00001 -0.00002 2.83245 R37 2.06792 0.00000 0.00001 0.00000 0.00001 2.06793 R38 2.05991 -0.00001 0.00000 -0.00002 -0.00002 2.05989 R39 2.53120 0.00000 0.00000 0.00001 0.00000 2.53120 R40 2.05313 0.00000 -0.00002 0.00001 -0.00001 2.05312 R41 2.87002 0.00001 -0.00001 0.00000 -0.00001 2.87001 R42 2.94652 0.00001 0.00000 -0.00001 -0.00001 2.94651 R43 2.07085 0.00001 0.00002 -0.00001 0.00001 2.07086 R44 2.05981 0.00000 -0.00002 0.00001 0.00000 2.05980 R45 2.06521 0.00000 0.00002 -0.00002 0.00000 2.06521 R46 2.06541 0.00000 0.00000 -0.00001 -0.00001 2.06541 R47 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R48 2.05881 0.00002 0.00002 0.00000 0.00002 2.05884 R49 2.06172 -0.00001 -0.00001 0.00000 -0.00001 2.06171 R50 3.44976 0.00000 0.00005 -0.00002 0.00003 3.44979 R51 2.88009 0.00000 -0.00002 0.00002 0.00000 2.88009 R52 2.06719 0.00000 0.00000 0.00000 0.00000 2.06719 R53 2.06664 -0.00001 -0.00001 0.00000 -0.00002 2.06662 R54 3.47881 0.00000 0.00003 -0.00001 0.00002 3.47883 R55 2.06703 0.00000 0.00000 0.00000 0.00000 2.06702 R56 2.06451 0.00000 0.00000 -0.00001 0.00000 2.06451 A1 2.14010 0.00000 0.00000 -0.00003 -0.00003 2.14008 A2 1.87481 -0.00001 0.00005 -0.00004 0.00001 1.87482 A3 1.87537 0.00001 0.00006 -0.00004 0.00001 1.87539 A4 1.79548 0.00000 -0.00004 0.00006 0.00002 1.79549 A5 1.89324 -0.00001 -0.00004 0.00001 -0.00003 1.89321 A6 1.86852 0.00000 -0.00005 0.00007 0.00002 1.86854 A7 2.00217 -0.00001 -0.00004 -0.00002 -0.00007 2.00210 A8 1.97976 0.00001 0.00002 -0.00003 -0.00001 1.97976 A9 1.84039 0.00000 0.00000 -0.00003 -0.00003 1.84036 A10 1.78957 0.00000 0.00003 0.00004 0.00007 1.78964 A11 1.92705 0.00000 -0.00001 0.00002 0.00001 1.92707 A12 1.92675 0.00000 0.00001 0.00001 0.00003 1.92677 A13 1.98297 0.00000 0.00002 -0.00003 -0.00001 1.98296 A14 1.93512 0.00000 0.00005 0.00003 0.00008 1.93520 A15 1.89159 0.00000 -0.00002 -0.00006 -0.00007 1.89152 A16 1.89564 0.00001 0.00007 0.00001 0.00008 1.89572 A17 1.90633 -0.00001 -0.00010 0.00001 -0.00009 1.90623 A18 1.84717 0.00000 -0.00003 0.00004 0.00001 1.84718 A19 1.92268 0.00000 -0.00001 0.00001 0.00000 1.92267 A20 1.90814 0.00000 0.00003 -0.00003 0.00000 1.90815 A21 1.97985 0.00000 0.00002 0.00000 0.00002 1.97987 A22 1.87347 0.00000 -0.00001 0.00000 0.00000 1.87347 A23 1.89197 0.00000 -0.00004 0.00004 0.00000 1.89196 A24 1.88442 0.00000 0.00001 -0.00002 -0.00001 1.88441 A25 1.91246 0.00000 0.00003 -0.00002 0.00001 1.91247 A26 1.99071 0.00001 0.00002 0.00000 0.00002 1.99072 A27 1.92081 0.00000 0.00001 0.00000 0.00001 1.92082 A28 1.87554 0.00000 -0.00003 0.00001 -0.00001 1.87553 A29 1.88210 0.00000 -0.00002 0.00000 -0.00002 1.88209 A30 1.87869 0.00000 -0.00001 0.00001 0.00000 1.87869 A31 1.99892 0.00000 0.00005 -0.00006 -0.00001 1.99891 A32 1.92689 0.00001 -0.00003 0.00005 0.00003 1.92692 A33 1.66554 0.00000 -0.00002 0.00002 0.00000 1.66554 A34 1.86350 0.00000 -0.00001 -0.00005 -0.00005 1.86345 A35 2.04181 0.00000 -0.00004 0.00004 0.00000 2.04181 A36 1.96381 0.00000 0.00004 0.00001 0.00005 1.96386 A37 2.06239 -0.00002 -0.00003 0.00001 -0.00002 2.06237 A38 2.03196 0.00002 0.00002 -0.00001 0.00001 2.03196 A39 2.16607 0.00000 0.00004 -0.00001 0.00004 2.16611 A40 2.01771 0.00000 0.00003 -0.00002 0.00001 2.01772 A41 1.93956 0.00002 -0.00004 0.00002 -0.00001 1.93954 A42 1.90019 -0.00002 -0.00007 -0.00001 -0.00009 1.90010 A43 1.90590 -0.00001 0.00005 -0.00002 0.00003 1.90593 A44 1.75624 0.00002 0.00008 0.00003 0.00010 1.75635 A45 1.93640 -0.00001 -0.00004 0.00001 -0.00003 1.93637 A46 1.95798 -0.00003 -0.00007 0.00002 -0.00004 1.95794 A47 1.91095 0.00000 -0.00002 -0.00001 -0.00003 1.91092 A48 1.93151 0.00002 0.00009 -0.00004 0.00006 1.93157 A49 1.90810 0.00001 0.00004 -0.00002 0.00002 1.90813 A50 1.90456 0.00001 0.00000 0.00003 0.00003 1.90458 A51 1.84735 -0.00001 -0.00004 0.00002 -0.00003 1.84733 A52 1.96142 0.00002 -0.00003 0.00006 0.00003 1.96145 A53 1.90180 0.00000 0.00001 0.00001 0.00002 1.90182 A54 1.92978 -0.00001 0.00002 -0.00004 -0.00002 1.92976 A55 1.91297 -0.00001 0.00000 -0.00006 -0.00006 1.91291 A56 1.90881 -0.00001 0.00000 0.00001 0.00001 1.90882 A57 1.84542 0.00001 0.00001 0.00001 0.00002 1.84544 A58 1.96234 0.00000 0.00000 -0.00003 -0.00002 1.96232 A59 1.91131 0.00000 0.00003 0.00003 0.00006 1.91137 A60 1.89877 -0.00001 0.00000 -0.00004 -0.00005 1.89873 A61 1.93043 0.00001 0.00007 0.00002 0.00009 1.93051 A62 1.92359 -0.00001 -0.00009 0.00002 -0.00006 1.92352 A63 1.83272 0.00000 -0.00001 0.00000 -0.00001 1.83271 A64 1.93593 -0.00002 0.00002 -0.00007 -0.00006 1.93587 A65 1.97960 0.00000 -0.00002 0.00001 -0.00001 1.97959 A66 1.85588 0.00001 -0.00005 0.00003 -0.00002 1.85586 A67 1.95825 0.00003 0.00005 0.00011 0.00017 1.95842 A68 1.87539 -0.00001 0.00004 -0.00008 -0.00004 1.87535 A69 1.85061 -0.00001 -0.00005 -0.00001 -0.00006 1.85056 A70 1.94973 0.00000 -0.00001 -0.00003 -0.00004 1.94969 A71 1.86644 0.00000 0.00002 0.00004 0.00006 1.86650 A72 1.93476 0.00001 0.00004 -0.00001 0.00003 1.93479 A73 1.90843 -0.00001 -0.00002 -0.00003 -0.00005 1.90838 A74 1.93768 0.00000 -0.00001 0.00000 -0.00002 1.93766 A75 1.86318 0.00000 -0.00001 0.00004 0.00003 1.86321 A76 2.20300 0.00000 -0.00001 -0.00001 -0.00002 2.20297 A77 2.00407 0.00000 0.00000 0.00001 0.00001 2.00408 A78 2.06508 0.00000 0.00002 0.00000 0.00002 2.06510 A79 2.16576 0.00000 -0.00003 0.00004 0.00001 2.16577 A80 1.85690 0.00000 0.00002 -0.00001 0.00001 1.85691 A81 2.20383 0.00000 0.00002 -0.00007 -0.00005 2.20378 A82 1.79802 0.00000 -0.00002 -0.00001 -0.00003 1.79799 A83 1.92696 0.00000 -0.00005 0.00004 -0.00001 1.92696 A84 1.97790 0.00000 0.00001 0.00000 0.00001 1.97791 A85 1.93677 0.00000 0.00000 0.00002 0.00002 1.93679 A86 1.97375 0.00000 0.00003 -0.00001 0.00002 1.97376 A87 1.85242 0.00000 0.00002 -0.00004 -0.00001 1.85241 A88 1.82700 0.00000 0.00003 0.00003 0.00005 1.82705 A89 1.95544 0.00000 0.00001 -0.00002 -0.00001 1.95543 A90 1.92096 0.00000 0.00005 -0.00004 0.00000 1.92096 A91 1.96927 0.00000 0.00000 -0.00002 -0.00001 1.96925 A92 1.93749 0.00000 0.00001 -0.00001 -0.00001 1.93749 A93 1.85524 0.00000 -0.00009 0.00006 -0.00002 1.85522 A94 1.91320 0.00001 0.00007 -0.00004 0.00003 1.91323 A95 1.96196 -0.00001 0.00000 -0.00003 -0.00003 1.96193 A96 1.93278 0.00000 0.00003 -0.00001 0.00002 1.93280 A97 1.86334 0.00000 -0.00003 0.00001 -0.00001 1.86333 A98 1.88601 0.00000 -0.00001 0.00003 0.00002 1.88603 A99 1.90383 0.00000 -0.00006 0.00004 -0.00002 1.90380 A100 1.64867 0.00000 -0.00004 0.00007 0.00003 1.64870 A101 1.86995 0.00000 0.00006 -0.00002 0.00004 1.86999 A102 1.92799 0.00000 -0.00003 -0.00002 -0.00005 1.92794 A103 1.87430 0.00000 -0.00005 0.00009 0.00003 1.87433 A104 1.94106 0.00000 0.00006 -0.00005 0.00001 1.94107 A105 1.94999 0.00000 -0.00003 0.00001 -0.00002 1.94997 A106 1.89947 0.00000 -0.00001 0.00000 -0.00001 1.89945 A107 1.88921 0.00000 0.00008 -0.00005 0.00003 1.88924 A108 1.94426 0.00000 -0.00006 0.00007 0.00001 1.94427 A109 1.93192 0.00000 0.00002 -0.00002 0.00001 1.93192 A110 1.88106 0.00000 0.00004 -0.00006 -0.00002 1.88104 A111 1.91200 0.00000 -0.00007 0.00003 -0.00004 1.91197 A112 1.90449 0.00000 -0.00002 0.00003 0.00001 1.90450 A113 1.72753 0.00000 -0.00002 0.00004 0.00003 1.72756 D1 0.59335 0.00001 0.00005 0.00020 0.00024 0.59360 D2 -1.45531 0.00001 0.00003 0.00018 0.00021 -1.45510 D3 2.71748 0.00000 0.00000 0.00019 0.00020 2.71767 D4 -1.47584 0.00001 0.00005 0.00018 0.00023 -1.47561 D5 2.75868 0.00001 0.00003 0.00016 0.00019 2.75888 D6 0.64828 0.00000 0.00001 0.00018 0.00019 0.64847 D7 2.80212 0.00001 0.00006 0.00014 0.00020 2.80231 D8 0.75345 0.00000 0.00004 0.00012 0.00016 0.75361 D9 -1.35695 0.00000 0.00001 0.00013 0.00015 -1.35680 D10 -1.70018 0.00002 0.00016 -0.00020 -0.00004 -1.70023 D11 1.67764 0.00001 0.00000 -0.00015 -0.00015 1.67749 D12 0.40677 0.00001 0.00020 -0.00023 -0.00003 0.40673 D13 -2.49860 0.00000 0.00004 -0.00018 -0.00014 -2.49874 D14 2.38212 0.00001 0.00011 -0.00012 -0.00001 2.38211 D15 -0.52325 0.00000 -0.00005 -0.00007 -0.00012 -0.52336 D16 0.84692 -0.00001 -0.00013 -0.00008 -0.00021 0.84671 D17 2.95074 -0.00001 -0.00012 -0.00014 -0.00026 2.95048 D18 -1.29959 -0.00001 -0.00009 -0.00011 -0.00020 -1.29979 D19 3.00103 0.00000 -0.00011 -0.00009 -0.00020 3.00082 D20 -1.17834 -0.00001 -0.00010 -0.00016 -0.00026 -1.17860 D21 0.85452 0.00000 -0.00007 -0.00013 -0.00020 0.85433 D22 -1.22925 0.00000 -0.00009 -0.00004 -0.00013 -1.22938 D23 0.87457 0.00000 -0.00008 -0.00011 -0.00019 0.87438 D24 2.90743 0.00000 -0.00005 -0.00008 -0.00012 2.90730 D25 1.60488 0.00000 0.00007 0.00021 0.00028 1.60516 D26 -0.53488 0.00000 0.00005 0.00022 0.00027 -0.53462 D27 -2.59513 0.00000 0.00012 0.00018 0.00030 -2.59483 D28 -0.56415 0.00001 0.00010 0.00022 0.00032 -0.56384 D29 -2.70392 0.00000 0.00007 0.00024 0.00031 -2.70361 D30 1.51902 0.00001 0.00014 0.00020 0.00034 1.51936 D31 -2.61728 0.00000 0.00009 0.00016 0.00025 -2.61702 D32 1.52614 0.00000 0.00006 0.00018 0.00024 1.52639 D33 -0.53411 0.00000 0.00014 0.00014 0.00028 -0.53383 D34 -2.66531 -0.00001 -0.00018 -0.00027 -0.00044 -2.66575 D35 -0.48048 -0.00001 -0.00012 -0.00029 -0.00041 -0.48089 D36 1.65738 -0.00003 -0.00024 -0.00027 -0.00052 1.65686 D37 -0.52464 0.00000 -0.00003 -0.00025 -0.00028 -0.52492 D38 1.66019 0.00001 0.00003 -0.00027 -0.00025 1.65994 D39 -2.48514 -0.00001 -0.00010 -0.00026 -0.00035 -2.48549 D40 1.49558 0.00000 -0.00005 -0.00022 -0.00026 1.49532 D41 -2.60278 0.00001 0.00001 -0.00024 -0.00023 -2.60301 D42 -0.46492 -0.00001 -0.00011 -0.00022 -0.00034 -0.46525 D43 -0.55894 0.00000 0.00009 0.00026 0.00035 -0.55859 D44 -2.68063 0.00001 0.00010 0.00028 0.00038 -2.68025 D45 1.57275 0.00001 0.00010 0.00029 0.00039 1.57314 D46 -2.72121 -0.00001 -0.00004 0.00024 0.00019 -2.72102 D47 1.44029 0.00000 -0.00004 0.00025 0.00022 1.44051 D48 -0.58952 0.00000 -0.00003 0.00026 0.00023 -0.58929 D49 1.55512 0.00000 0.00001 0.00018 0.00018 1.55530 D50 -0.56657 0.00000 0.00001 0.00020 0.00021 -0.56636 D51 -2.59638 0.00000 0.00002 0.00021 0.00023 -2.59615 D52 -3.06135 0.00000 0.00034 0.00001 0.00035 -3.06100 D53 1.08326 0.00000 0.00034 0.00002 0.00036 1.08362 D54 -1.13395 0.00000 0.00032 0.00002 0.00034 -1.13361 D55 1.16708 0.00000 0.00033 0.00002 0.00035 1.16744 D56 -0.97149 0.00000 0.00034 0.00003 0.00037 -0.97112 D57 3.09448 0.00000 0.00032 0.00003 0.00035 3.09483 D58 -0.93703 0.00000 0.00029 0.00006 0.00035 -0.93668 D59 -3.07560 0.00000 0.00030 0.00007 0.00036 -3.07523 D60 0.99037 0.00000 0.00027 0.00007 0.00035 0.99072 D61 3.10536 0.00000 0.00010 0.00004 0.00014 3.10550 D62 -0.99476 0.00000 0.00014 -0.00003 0.00011 -0.99465 D63 1.26795 0.00000 0.00011 -0.00002 0.00010 1.26804 D64 1.00226 0.00000 0.00010 0.00004 0.00014 1.00240 D65 -3.09786 0.00000 0.00014 -0.00004 0.00011 -3.09776 D66 -0.83516 0.00000 0.00012 -0.00002 0.00010 -0.83506 D67 -1.11105 0.00000 0.00010 0.00003 0.00012 -1.11092 D68 1.07201 0.00000 0.00014 -0.00005 0.00009 1.07211 D69 -2.94847 0.00000 0.00011 -0.00003 0.00008 -2.94838 D70 1.93561 0.00000 0.00002 -0.00012 -0.00010 1.93551 D71 -0.86878 0.00000 -0.00001 -0.00002 -0.00002 -0.86880 D72 -0.17782 0.00000 -0.00001 -0.00008 -0.00009 -0.17791 D73 -2.98221 0.00000 -0.00004 0.00003 -0.00001 -2.98222 D74 -2.34499 0.00001 0.00000 -0.00005 -0.00006 -2.34505 D75 1.13380 0.00001 -0.00003 0.00006 0.00002 1.13382 D76 -3.11908 0.00001 -0.00009 0.00004 -0.00005 -3.11913 D77 0.96206 -0.00001 -0.00011 0.00005 -0.00006 0.96200 D78 -1.07607 0.00000 -0.00012 0.00003 -0.00009 -1.07615 D79 -0.20997 0.00001 0.00006 -0.00001 0.00005 -0.20992 D80 -2.41201 0.00000 0.00004 0.00000 0.00004 -2.41197 D81 1.83305 0.00000 0.00003 -0.00002 0.00001 1.83306 D82 1.06735 0.00001 -0.00002 0.00016 0.00015 1.06750 D83 -1.15501 -0.00002 -0.00009 0.00006 -0.00003 -1.15504 D84 3.10112 -0.00001 0.00001 0.00005 0.00006 3.10117 D85 -2.96966 0.00001 0.00003 0.00013 0.00017 -2.96949 D86 1.09116 -0.00001 -0.00004 0.00003 -0.00001 1.09115 D87 -0.93590 -0.00001 0.00006 0.00002 0.00008 -0.93582 D88 -1.04943 0.00003 0.00013 0.00016 0.00029 -1.04914 D89 3.01140 0.00001 0.00006 0.00006 0.00011 3.01151 D90 0.98434 0.00001 0.00015 0.00004 0.00020 0.98454 D91 1.16681 0.00000 0.00019 -0.00053 -0.00034 1.16647 D92 -0.90257 0.00000 0.00018 -0.00050 -0.00032 -0.90289 D93 -3.03703 0.00000 0.00024 -0.00053 -0.00028 -3.03732 D94 -0.96121 0.00000 0.00015 -0.00051 -0.00036 -0.96158 D95 -3.03059 0.00000 0.00014 -0.00048 -0.00035 -3.03094 D96 1.11813 0.00000 0.00020 -0.00051 -0.00031 1.11782 D97 -2.97661 0.00000 0.00007 -0.00051 -0.00044 -2.97705 D98 1.23720 0.00000 0.00006 -0.00048 -0.00042 1.23677 D99 -0.89727 0.00000 0.00012 -0.00050 -0.00038 -0.89765 D100 1.07471 0.00001 0.00013 -0.00010 0.00003 1.07474 D101 -1.04904 0.00001 0.00015 -0.00008 0.00007 -1.04897 D102 -3.07013 0.00001 0.00012 -0.00008 0.00005 -3.07008 D103 -3.08517 0.00000 0.00009 -0.00012 -0.00003 -3.08520 D104 1.07427 0.00000 0.00011 -0.00009 0.00002 1.07428 D105 -0.94682 0.00000 0.00008 -0.00009 -0.00001 -0.94683 D106 -1.07225 0.00000 0.00006 -0.00009 -0.00003 -1.07229 D107 3.08718 0.00000 0.00008 -0.00007 0.00001 3.08719 D108 1.06609 0.00000 0.00005 -0.00007 -0.00001 1.06608 D109 -0.46636 -0.00001 -0.00029 -0.00001 -0.00030 -0.46667 D110 1.68706 0.00000 -0.00018 0.00001 -0.00017 1.68689 D111 -2.60207 0.00000 -0.00018 0.00001 -0.00017 -2.60224 D112 1.65101 -0.00001 -0.00030 0.00000 -0.00030 1.65071 D113 -2.47875 0.00001 -0.00019 0.00003 -0.00016 -2.47892 D114 -0.48469 0.00000 -0.00019 0.00002 -0.00017 -0.48486 D115 -2.61651 -0.00001 -0.00030 -0.00001 -0.00031 -2.61682 D116 -0.46309 0.00000 -0.00019 0.00002 -0.00017 -0.46326 D117 1.53097 0.00000 -0.00019 0.00001 -0.00018 1.53080 D118 -0.56459 0.00000 0.00020 0.00002 0.00022 -0.56437 D119 1.66940 0.00001 0.00024 0.00006 0.00030 1.66970 D120 -2.58630 0.00001 0.00023 0.00007 0.00030 -2.58600 D121 -2.70729 -0.00001 0.00011 -0.00002 0.00010 -2.70720 D122 -0.47330 0.00000 0.00015 0.00003 0.00018 -0.47313 D123 1.55418 0.00000 0.00014 0.00003 0.00018 1.55435 D124 1.55703 -0.00001 0.00014 -0.00004 0.00010 1.55713 D125 -2.49216 0.00000 0.00018 0.00000 0.00018 -2.49199 D126 -0.46468 0.00000 0.00017 0.00001 0.00018 -0.46450 D127 1.43051 -0.00001 -0.00026 0.00022 -0.00004 1.43047 D128 -2.68054 0.00000 -0.00019 0.00022 0.00003 -2.68051 D129 -0.60572 0.00000 -0.00027 0.00026 -0.00001 -0.60572 D130 -1.82765 0.00000 0.00041 -0.00036 0.00004 -1.82761 D131 2.29656 0.00001 0.00046 -0.00031 0.00015 2.29671 D132 0.21715 0.00000 0.00043 -0.00035 0.00008 0.21723 D133 -0.91298 0.00000 -0.00003 -0.00003 -0.00006 -0.91304 D134 -3.00045 0.00000 -0.00001 0.00000 -0.00001 -3.00046 D135 1.25806 0.00000 -0.00003 -0.00007 -0.00009 1.25797 D136 -3.12363 0.00000 -0.00009 -0.00004 -0.00012 -3.12375 D137 1.07209 0.00001 -0.00007 0.00000 -0.00007 1.07201 D138 -0.95259 0.00000 -0.00009 -0.00007 -0.00015 -0.95274 D139 1.11718 0.00000 -0.00013 0.00000 -0.00013 1.11706 D140 -0.97028 0.00000 -0.00011 0.00003 -0.00008 -0.97036 D141 -2.99496 0.00000 -0.00013 -0.00003 -0.00016 -2.99512 D142 1.84871 0.00001 0.00007 0.00010 0.00017 1.84887 D143 -1.13001 0.00000 0.00002 0.00009 0.00010 -1.12991 D144 -2.37195 0.00001 0.00007 0.00011 0.00018 -2.37177 D145 0.93252 0.00000 0.00002 0.00010 0.00012 0.93264 D146 -0.32070 0.00000 0.00003 0.00014 0.00017 -0.32053 D147 2.98377 0.00000 -0.00002 0.00012 0.00011 2.98388 D148 -2.68450 0.00000 0.00003 0.00006 0.00009 -2.68442 D149 0.05246 0.00000 0.00006 -0.00006 0.00001 0.05247 D150 0.28911 0.00000 0.00008 0.00007 0.00015 0.28927 D151 3.02608 0.00001 0.00011 -0.00004 0.00007 3.02615 D152 0.54370 0.00000 0.00008 0.00015 0.00023 0.54393 D153 -1.52537 0.00000 0.00012 0.00011 0.00023 -1.52515 D154 2.68256 0.00000 0.00011 0.00013 0.00024 2.68280 D155 -2.25114 0.00000 0.00006 0.00023 0.00030 -2.25084 D156 1.96297 0.00000 0.00010 0.00019 0.00029 1.96327 D157 -0.11228 0.00000 0.00009 0.00021 0.00031 -0.11197 D158 0.02873 0.00000 -0.00010 -0.00022 -0.00032 0.02840 D159 2.15947 0.00000 -0.00007 -0.00024 -0.00031 2.15916 D160 -2.04329 0.00000 -0.00018 -0.00018 -0.00035 -2.04364 D161 2.09094 0.00000 -0.00017 -0.00017 -0.00034 2.09060 D162 -2.06150 0.00000 -0.00014 -0.00019 -0.00032 -2.06182 D163 0.01893 0.00000 -0.00024 -0.00013 -0.00037 0.01856 D164 -2.11291 0.00000 -0.00012 -0.00021 -0.00033 -2.11324 D165 0.01784 0.00000 -0.00009 -0.00022 -0.00031 0.01752 D166 2.09826 0.00000 -0.00019 -0.00016 -0.00036 2.09790 D167 0.90207 0.00000 -0.00002 -0.00006 -0.00009 0.90199 D168 -1.21474 0.00000 -0.00011 0.00002 -0.00009 -1.21484 D169 2.99937 0.00000 -0.00005 -0.00002 -0.00007 2.99930 D170 -0.83272 0.00000 0.00032 -0.00016 0.00016 -0.83255 D171 -2.89784 0.00000 0.00026 -0.00009 0.00017 -2.89767 D172 1.26298 0.00000 0.00030 -0.00016 0.00014 1.26312 D173 1.27584 0.00000 0.00036 -0.00022 0.00013 1.27597 D174 -0.78928 0.00000 0.00029 -0.00016 0.00014 -0.78915 D175 -2.91165 0.00000 0.00034 -0.00023 0.00011 -2.91155 D176 -2.88101 0.00000 0.00036 -0.00025 0.00011 -2.88090 D177 1.33705 0.00000 0.00030 -0.00018 0.00011 1.33717 D178 -0.78532 0.00000 0.00035 -0.00026 0.00009 -0.78523 D179 0.35957 0.00000 -0.00046 0.00031 -0.00015 0.35942 D180 2.46450 0.00000 -0.00046 0.00033 -0.00013 2.46438 D181 -1.74855 0.00000 -0.00049 0.00035 -0.00015 -1.74869 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001326 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-6.389625D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2258 -DE/DX = 0.0 ! ! R2 R(2,3) 1.571 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5481 -DE/DX = 0.0 ! ! R4 R(2,25) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0963 -DE/DX = 0.0 ! ! R6 R(3,7) 1.5732 -DE/DX = 0.0 ! ! R7 R(3,18) 1.5517 -DE/DX = 0.0 ! ! R8 R(3,27) 1.0963 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5509 -DE/DX = 0.0 ! ! R10 R(4,10) 1.5451 -DE/DX = 0.0 ! ! R11 R(4,28) 1.0853 -DE/DX = 0.0 ! ! R12 R(4,29) 1.0958 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5339 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0958 -DE/DX = 0.0 ! ! R15 R(5,31) 1.0957 -DE/DX = 0.0 ! ! R16 R(5,32) 1.0879 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5489 -DE/DX = 0.0 ! ! R18 R(6,33) 1.0947 -DE/DX = 0.0 ! ! R19 R(6,34) 1.0913 -DE/DX = 0.0 ! ! R20 R(6,35) 1.0954 -DE/DX = 0.0 ! ! R21 R(7,16) 1.5289 -DE/DX = 0.0 ! ! R22 R(8,9) 1.5611 -DE/DX = 0.0 ! ! R23 R(9,13) 1.5739 -DE/DX = 0.0 ! ! R24 R(9,20) 1.5602 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5293 -DE/DX = 0.0 ! ! R26 R(10,36) 1.0949 -DE/DX = 0.0 ! ! R27 R(10,37) 1.0953 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5579 -DE/DX = 0.0 ! ! R29 R(11,38) 1.0926 -DE/DX = 0.0 ! ! R30 R(11,39) 1.0933 -DE/DX = 0.0 ! ! R31 R(12,13) 1.579 -DE/DX = 0.0 ! ! R32 R(12,21) 1.8719 -DE/DX = 0.0 ! ! R33 R(12,24) 1.9002 -DE/DX = 0.0 ! ! R34 R(13,14) 1.5719 -DE/DX = 0.0 ! ! R35 R(13,19) 1.0922 -DE/DX = 0.0 ! ! R36 R(14,15) 1.4989 -DE/DX = 0.0 ! ! R37 R(14,40) 1.0943 -DE/DX = 0.0 ! ! R38 R(14,41) 1.0901 -DE/DX = 0.0 ! ! R39 R(15,16) 1.3395 -DE/DX = 0.0 ! ! R40 R(15,42) 1.0865 -DE/DX = 0.0 ! ! R41 R(16,17) 1.5187 -DE/DX = 0.0 ! ! R42 R(17,18) 1.5592 -DE/DX = 0.0 ! ! R43 R(17,43) 1.0958 -DE/DX = 0.0 ! ! R44 R(17,44) 1.09 -DE/DX = 0.0 ! ! R45 R(18,45) 1.0929 -DE/DX = 0.0 ! ! R46 R(18,46) 1.093 -DE/DX = 0.0 ! ! R47 R(20,47) 1.0958 -DE/DX = 0.0 ! ! R48 R(20,48) 1.0895 -DE/DX = 0.0 ! ! R49 R(20,49) 1.091 -DE/DX = 0.0 ! ! R50 R(21,22) 1.8255 -DE/DX = 0.0 ! ! R51 R(22,23) 1.5241 -DE/DX = 0.0 ! ! R52 R(22,50) 1.0939 -DE/DX = 0.0 ! ! R53 R(22,51) 1.0936 -DE/DX = 0.0 ! ! R54 R(23,24) 1.8409 -DE/DX = 0.0 ! ! R55 R(23,52) 1.0938 -DE/DX = 0.0 ! ! R56 R(23,53) 1.0925 -DE/DX = 0.0 ! ! A1 A(3,2,8) 122.6188 -DE/DX = 0.0 ! ! A2 A(3,2,25) 107.4186 -DE/DX = 0.0 ! ! A3 A(3,2,26) 107.451 -DE/DX = 0.0 ! ! A4 A(8,2,25) 102.8733 -DE/DX = 0.0 ! ! A5 A(8,2,26) 108.4745 -DE/DX = 0.0 ! ! A6 A(25,2,26) 107.0581 -DE/DX = 0.0 ! ! A7 A(2,3,7) 114.7159 -DE/DX = 0.0 ! ! A8 A(2,3,18) 113.4321 -DE/DX = 0.0 ! ! A9 A(2,3,27) 105.4468 -DE/DX = 0.0 ! ! A10 A(7,3,18) 102.535 -DE/DX = 0.0 ! ! A11 A(7,3,27) 110.4121 -DE/DX = 0.0 ! ! A12 A(18,3,27) 110.3944 -DE/DX = 0.0 ! ! A13 A(9,4,10) 113.6159 -DE/DX = 0.0 ! ! A14 A(9,4,28) 110.874 -DE/DX = 0.0 ! ! A15 A(9,4,29) 108.3801 -DE/DX = 0.0 ! ! A16 A(10,4,28) 108.612 -DE/DX = 0.0 ! ! A17 A(10,4,29) 109.2246 -DE/DX = 0.0 ! ! A18 A(28,4,29) 105.8352 -DE/DX = 0.0 ! ! A19 A(7,5,30) 110.1613 -DE/DX = 0.0 ! ! A20 A(7,5,31) 109.3286 -DE/DX = 0.0 ! ! A21 A(7,5,32) 113.4373 -DE/DX = 0.0 ! ! A22 A(30,5,31) 107.3421 -DE/DX = 0.0 ! ! A23 A(30,5,32) 108.4017 -DE/DX = 0.0 ! ! A24 A(31,5,32) 107.9693 -DE/DX = 0.0 ! ! A25 A(7,6,33) 109.576 -DE/DX = 0.0 ! ! A26 A(7,6,34) 114.059 -DE/DX = 0.0 ! ! A27 A(7,6,35) 110.0544 -DE/DX = 0.0 ! ! A28 A(33,6,34) 107.4606 -DE/DX = 0.0 ! ! A29 A(33,6,35) 107.8365 -DE/DX = 0.0 ! ! A30 A(34,6,35) 107.6412 -DE/DX = 0.0 ! ! A31 A(3,7,5) 114.5297 -DE/DX = 0.0 ! ! A32 A(3,7,6) 110.4029 -DE/DX = 0.0 ! ! A33 A(3,7,16) 95.4286 -DE/DX = 0.0 ! ! A34 A(5,7,6) 106.7708 -DE/DX = 0.0 ! ! A35 A(5,7,16) 116.9874 -DE/DX = 0.0 ! ! A36 A(6,7,16) 112.5179 -DE/DX = 0.0 ! ! A37 A(1,8,2) 118.1661 -DE/DX = 0.0 ! ! A38 A(1,8,9) 116.4226 -DE/DX = 0.0 ! ! A39 A(2,8,9) 124.1067 -DE/DX = 0.0 ! ! A40 A(4,9,8) 115.6061 -DE/DX = 0.0 ! ! A41 A(4,9,13) 111.1284 -DE/DX = 0.0 ! ! A42 A(4,9,20) 108.8729 -DE/DX = 0.0 ! ! A43 A(8,9,13) 109.1998 -DE/DX = 0.0 ! ! A44 A(8,9,20) 100.6253 -DE/DX = 0.0 ! ! A45 A(13,9,20) 110.9476 -DE/DX = 0.0 ! ! A46 A(4,10,11) 112.1842 -DE/DX = 0.0 ! ! A47 A(4,10,36) 109.4893 -DE/DX = 0.0 ! ! A48 A(4,10,37) 110.6676 -DE/DX = 0.0 ! ! A49 A(11,10,36) 109.3264 -DE/DX = 0.0 ! ! A50 A(11,10,37) 109.1232 -DE/DX = 0.0 ! ! A51 A(36,10,37) 105.8456 -DE/DX = 0.0 ! ! A52 A(10,11,12) 112.3809 -DE/DX = 0.0 ! ! A53 A(10,11,38) 108.9652 -DE/DX = 0.0 ! ! A54 A(10,11,39) 110.5684 -DE/DX = 0.0 ! ! A55 A(12,11,38) 109.605 -DE/DX = 0.0 ! ! A56 A(12,11,39) 109.3669 -DE/DX = 0.0 ! ! A57 A(38,11,39) 105.7349 -DE/DX = 0.0 ! ! A58 A(11,12,13) 112.4338 -DE/DX = 0.0 ! ! A59 A(11,12,21) 109.5102 -DE/DX = 0.0 ! ! A60 A(11,12,24) 108.7917 -DE/DX = 0.0 ! ! A61 A(13,12,21) 110.6052 -DE/DX = 0.0 ! ! A62 A(13,12,24) 110.2134 -DE/DX = 0.0 ! ! A63 A(21,12,24) 105.0069 -DE/DX = 0.0 ! ! A64 A(9,13,12) 110.9205 -DE/DX = 0.0 ! ! A65 A(9,13,14) 113.4226 -DE/DX = 0.0 ! ! A66 A(9,13,19) 106.334 -DE/DX = 0.0 ! ! A67 A(12,13,14) 112.1997 -DE/DX = 0.0 ! ! A68 A(12,13,19) 107.4518 -DE/DX = 0.0 ! ! A69 A(14,13,19) 106.0324 -DE/DX = 0.0 ! ! A70 A(13,14,15) 111.7112 -DE/DX = 0.0 ! ! A71 A(13,14,40) 106.939 -DE/DX = 0.0 ! ! A72 A(13,14,41) 110.8538 -DE/DX = 0.0 ! ! A73 A(15,14,40) 109.3449 -DE/DX = 0.0 ! ! A74 A(15,14,41) 111.021 -DE/DX = 0.0 ! ! A75 A(40,14,41) 106.7525 -DE/DX = 0.0 ! ! A76 A(14,15,16) 126.2223 -DE/DX = 0.0 ! ! A77 A(14,15,42) 114.8249 -DE/DX = 0.0 ! ! A78 A(16,15,42) 118.3201 -DE/DX = 0.0 ! ! A79 A(7,16,15) 124.0889 -DE/DX = 0.0 ! ! A80 A(7,16,17) 106.3923 -DE/DX = 0.0 ! ! A81 A(15,16,17) 126.2699 -DE/DX = 0.0 ! ! A82 A(16,17,18) 103.019 -DE/DX = 0.0 ! ! A83 A(16,17,43) 110.4068 -DE/DX = 0.0 ! ! A84 A(16,17,44) 113.3251 -DE/DX = 0.0 ! ! A85 A(18,17,43) 110.9687 -DE/DX = 0.0 ! ! A86 A(18,17,44) 113.0874 -DE/DX = 0.0 ! ! A87 A(43,17,44) 106.1357 -DE/DX = 0.0 ! ! A88 A(3,18,17) 104.6794 -DE/DX = 0.0 ! ! A89 A(3,18,45) 112.0383 -DE/DX = 0.0 ! ! A90 A(3,18,46) 110.0629 -DE/DX = 0.0 ! ! A91 A(17,18,45) 112.8307 -DE/DX = 0.0 ! ! A92 A(17,18,46) 111.0102 -DE/DX = 0.0 ! ! A93 A(45,18,46) 106.2976 -DE/DX = 0.0 ! ! A94 A(9,20,47) 109.6183 -DE/DX = 0.0 ! ! A95 A(9,20,48) 112.4118 -DE/DX = 0.0 ! ! A96 A(9,20,49) 110.7401 -DE/DX = 0.0 ! ! A97 A(47,20,48) 106.7617 -DE/DX = 0.0 ! ! A98 A(47,20,49) 108.0605 -DE/DX = 0.0 ! ! A99 A(48,20,49) 109.0814 -DE/DX = 0.0 ! ! A100 A(12,21,22) 94.4618 -DE/DX = 0.0 ! ! A101 A(21,22,23) 107.1403 -DE/DX = 0.0 ! ! A102 A(21,22,50) 110.4658 -DE/DX = 0.0 ! ! A103 A(21,22,51) 107.3892 -DE/DX = 0.0 ! ! A104 A(23,22,50) 111.2145 -DE/DX = 0.0 ! ! A105 A(23,22,51) 111.726 -DE/DX = 0.0 ! ! A106 A(50,22,51) 108.8314 -DE/DX = 0.0 ! ! A107 A(22,23,24) 108.244 -DE/DX = 0.0 ! ! A108 A(22,23,52) 111.3979 -DE/DX = 0.0 ! ! A109 A(22,23,53) 110.6906 -DE/DX = 0.0 ! ! A110 A(24,23,52) 107.7768 -DE/DX = 0.0 ! ! A111 A(24,23,53) 109.5497 -DE/DX = 0.0 ! ! A112 A(52,23,53) 109.119 -DE/DX = 0.0 ! ! A113 A(12,24,23) 98.9802 -DE/DX = 0.0 ! ! D1 D(8,2,3,7) 33.9967 -DE/DX = 0.0 ! ! D2 D(8,2,3,18) -83.3832 -DE/DX = 0.0 ! ! D3 D(8,2,3,27) 155.6999 -DE/DX = 0.0 ! ! D4 D(25,2,3,7) -84.5593 -DE/DX = 0.0 ! ! D5 D(25,2,3,18) 158.0608 -DE/DX = 0.0 ! ! D6 D(25,2,3,27) 37.1438 -DE/DX = 0.0 ! ! D7 D(26,2,3,7) 160.5494 -DE/DX = 0.0 ! ! D8 D(26,2,3,18) 43.1695 -DE/DX = 0.0 ! ! D9 D(26,2,3,27) -77.7475 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) -97.4134 -DE/DX = 0.0 ! ! D11 D(3,2,8,9) 96.1215 -DE/DX = 0.0 ! ! D12 D(25,2,8,1) 23.306 -DE/DX = 0.0 ! ! D13 D(25,2,8,9) -143.1591 -DE/DX = 0.0 ! ! D14 D(26,2,8,1) 136.4853 -DE/DX = 0.0 ! ! D15 D(26,2,8,9) -29.9798 -DE/DX = 0.0 ! ! D16 D(2,3,7,5) 48.5248 -DE/DX = 0.0 ! ! D17 D(2,3,7,6) 169.0649 -DE/DX = 0.0 ! ! D18 D(2,3,7,16) -74.4608 -DE/DX = 0.0 ! ! D19 D(18,3,7,5) 171.9462 -DE/DX = 0.0 ! ! D20 D(18,3,7,6) -67.5136 -DE/DX = 0.0 ! ! D21 D(18,3,7,16) 48.9606 -DE/DX = 0.0 ! ! D22 D(27,3,7,5) -70.4311 -DE/DX = 0.0 ! ! D23 D(27,3,7,6) 50.109 -DE/DX = 0.0 ! ! D24 D(27,3,7,16) 166.5833 -DE/DX = 0.0 ! ! D25 D(2,3,18,17) 91.953 -DE/DX = 0.0 ! ! D26 D(2,3,18,45) -30.6465 -DE/DX = 0.0 ! ! D27 D(2,3,18,46) -148.6902 -DE/DX = 0.0 ! ! D28 D(7,3,18,17) -32.3237 -DE/DX = 0.0 ! ! D29 D(7,3,18,45) -154.9231 -DE/DX = 0.0 ! ! D30 D(7,3,18,46) 87.0332 -DE/DX = 0.0 ! ! D31 D(27,3,18,17) -149.9589 -DE/DX = 0.0 ! ! D32 D(27,3,18,45) 87.4416 -DE/DX = 0.0 ! ! D33 D(27,3,18,46) -30.6021 -DE/DX = 0.0 ! ! D34 D(10,4,9,8) -152.7109 -DE/DX = 0.0 ! ! D35 D(10,4,9,13) -27.5298 -DE/DX = 0.0 ! ! D36 D(10,4,9,20) 94.9607 -DE/DX = 0.0 ! ! D37 D(28,4,9,8) -30.0594 -DE/DX = 0.0 ! ! D38 D(28,4,9,13) 95.1217 -DE/DX = 0.0 ! ! D39 D(28,4,9,20) -142.3878 -DE/DX = 0.0 ! ! D40 D(29,4,9,8) 85.6907 -DE/DX = 0.0 ! ! D41 D(29,4,9,13) -149.1282 -DE/DX = 0.0 ! ! D42 D(29,4,9,20) -26.6377 -DE/DX = 0.0 ! ! D43 D(9,4,10,11) -32.0251 -DE/DX = 0.0 ! ! D44 D(9,4,10,36) -153.5886 -DE/DX = 0.0 ! ! D45 D(9,4,10,37) 90.1118 -DE/DX = 0.0 ! ! D46 D(28,4,10,11) -155.9141 -DE/DX = 0.0 ! ! D47 D(28,4,10,36) 82.5225 -DE/DX = 0.0 ! ! D48 D(28,4,10,37) -33.7771 -DE/DX = 0.0 ! ! D49 D(29,4,10,11) 89.1015 -DE/DX = 0.0 ! ! D50 D(29,4,10,36) -32.4619 -DE/DX = 0.0 ! ! D51 D(29,4,10,37) -148.7615 -DE/DX = 0.0 ! ! D52 D(30,5,7,3) -175.4025 -DE/DX = 0.0 ! ! D53 D(30,5,7,6) 62.0665 -DE/DX = 0.0 ! ! D54 D(30,5,7,16) -64.9706 -DE/DX = 0.0 ! ! D55 D(31,5,7,3) 66.8689 -DE/DX = 0.0 ! ! D56 D(31,5,7,6) -55.6621 -DE/DX = 0.0 ! ! D57 D(31,5,7,16) 177.3008 -DE/DX = 0.0 ! ! D58 D(32,5,7,3) -53.6878 -DE/DX = 0.0 ! ! D59 D(32,5,7,6) -176.2188 -DE/DX = 0.0 ! ! D60 D(32,5,7,16) 56.7441 -DE/DX = 0.0 ! ! D61 D(33,6,7,3) 177.9242 -DE/DX = 0.0 ! ! D62 D(33,6,7,5) -56.9955 -DE/DX = 0.0 ! ! D63 D(33,6,7,16) 72.6479 -DE/DX = 0.0 ! ! D64 D(34,6,7,3) 57.4252 -DE/DX = 0.0 ! ! D65 D(34,6,7,5) -177.4945 -DE/DX = 0.0 ! ! D66 D(34,6,7,16) -47.851 -DE/DX = 0.0 ! ! D67 D(35,6,7,3) -63.6584 -DE/DX = 0.0 ! ! D68 D(35,6,7,5) 61.4219 -DE/DX = 0.0 ! ! D69 D(35,6,7,16) -168.9346 -DE/DX = 0.0 ! ! D70 D(3,7,16,15) 110.9024 -DE/DX = 0.0 ! ! D71 D(3,7,16,17) -49.7775 -DE/DX = 0.0 ! ! D72 D(5,7,16,15) -10.1881 -DE/DX = 0.0 ! ! D73 D(5,7,16,17) -170.8679 -DE/DX = 0.0 ! ! D74 D(6,7,16,15) -134.3583 -DE/DX = 0.0 ! ! D75 D(6,7,16,17) 64.9619 -DE/DX = 0.0 ! ! D76 D(1,8,9,4) -178.7103 -DE/DX = 0.0 ! ! D77 D(1,8,9,13) 55.122 -DE/DX = 0.0 ! ! D78 D(1,8,9,20) -61.6541 -DE/DX = 0.0 ! ! D79 D(2,8,9,4) -12.0304 -DE/DX = 0.0 ! ! D80 D(2,8,9,13) -138.198 -DE/DX = 0.0 ! ! D81 D(2,8,9,20) 105.0259 -DE/DX = 0.0 ! ! D82 D(4,9,13,12) 61.1548 -DE/DX = 0.0 ! ! D83 D(4,9,13,14) -66.1771 -DE/DX = 0.0 ! ! D84 D(4,9,13,19) 177.6808 -DE/DX = 0.0 ! ! D85 D(8,9,13,12) -170.1491 -DE/DX = 0.0 ! ! D86 D(8,9,13,14) 62.519 -DE/DX = 0.0 ! ! D87 D(8,9,13,19) -53.6231 -DE/DX = 0.0 ! ! D88 D(20,9,13,12) -60.1277 -DE/DX = 0.0 ! ! D89 D(20,9,13,14) 172.5404 -DE/DX = 0.0 ! ! D90 D(20,9,13,19) 56.3983 -DE/DX = 0.0 ! ! D91 D(4,9,20,47) 66.8533 -DE/DX = 0.0 ! ! D92 D(4,9,20,48) -51.7134 -DE/DX = 0.0 ! ! D93 D(4,9,20,49) -174.0092 -DE/DX = 0.0 ! ! D94 D(8,9,20,47) -55.0735 -DE/DX = 0.0 ! ! D95 D(8,9,20,48) -173.6402 -DE/DX = 0.0 ! ! D96 D(8,9,20,49) 64.064 -DE/DX = 0.0 ! ! D97 D(13,9,20,47) -170.5473 -DE/DX = 0.0 ! ! D98 D(13,9,20,48) 70.8861 -DE/DX = 0.0 ! ! D99 D(13,9,20,49) -51.4098 -DE/DX = 0.0 ! ! D100 D(4,10,11,12) 61.5762 -DE/DX = 0.0 ! ! D101 D(4,10,11,38) -60.1056 -DE/DX = 0.0 ! ! D102 D(4,10,11,39) -175.9055 -DE/DX = 0.0 ! ! D103 D(36,10,11,12) -176.7671 -DE/DX = 0.0 ! ! D104 D(36,10,11,38) 61.5511 -DE/DX = 0.0 ! ! D105 D(36,10,11,39) -54.2488 -DE/DX = 0.0 ! ! D106 D(37,10,11,12) -61.4356 -DE/DX = 0.0 ! ! D107 D(37,10,11,38) 176.8825 -DE/DX = 0.0 ! ! D108 D(37,10,11,39) 61.0827 -DE/DX = 0.0 ! ! D109 D(10,11,12,13) -26.7207 -DE/DX = 0.0 ! ! D110 D(10,11,12,21) 96.6613 -DE/DX = 0.0 ! ! D111 D(10,11,12,24) -149.0875 -DE/DX = 0.0 ! ! D112 D(38,11,12,13) 94.5959 -DE/DX = 0.0 ! ! D113 D(38,11,12,21) -142.0221 -DE/DX = 0.0 ! ! D114 D(38,11,12,24) -27.7709 -DE/DX = 0.0 ! ! D115 D(39,11,12,13) -149.9149 -DE/DX = 0.0 ! ! D116 D(39,11,12,21) -26.5329 -DE/DX = 0.0 ! ! D117 D(39,11,12,24) 87.7183 -DE/DX = 0.0 ! ! D118 D(11,12,13,9) -32.3485 -DE/DX = 0.0 ! ! D119 D(11,12,13,14) 95.6498 -DE/DX = 0.0 ! ! D120 D(11,12,13,19) -148.184 -DE/DX = 0.0 ! ! D121 D(21,12,13,9) -155.1166 -DE/DX = 0.0 ! ! D122 D(21,12,13,14) -27.1183 -DE/DX = 0.0 ! ! D123 D(21,12,13,19) 89.0479 -DE/DX = 0.0 ! ! D124 D(24,12,13,9) 89.2113 -DE/DX = 0.0 ! ! D125 D(24,12,13,14) -142.7904 -DE/DX = 0.0 ! ! D126 D(24,12,13,19) -26.6242 -DE/DX = 0.0 ! ! D127 D(11,12,21,22) 81.962 -DE/DX = 0.0 ! ! D128 D(13,12,21,22) -153.5837 -DE/DX = 0.0 ! ! D129 D(24,12,21,22) -34.7049 -DE/DX = 0.0 ! ! D130 D(11,12,24,23) -104.7167 -DE/DX = 0.0 ! ! D131 D(13,12,24,23) 131.5834 -DE/DX = 0.0 ! ! D132 D(21,12,24,23) 12.4418 -DE/DX = 0.0 ! ! D133 D(9,13,14,15) -52.3098 -DE/DX = 0.0 ! ! D134 D(9,13,14,40) -171.9129 -DE/DX = 0.0 ! ! D135 D(9,13,14,41) 72.0818 -DE/DX = 0.0 ! ! D136 D(12,13,14,15) -178.9709 -DE/DX = 0.0 ! ! D137 D(12,13,14,40) 61.426 -DE/DX = 0.0 ! ! D138 D(12,13,14,41) -54.5793 -DE/DX = 0.0 ! ! D139 D(19,13,14,15) 64.01 -DE/DX = 0.0 ! ! D140 D(19,13,14,40) -55.5931 -DE/DX = 0.0 ! ! D141 D(19,13,14,41) -171.5985 -DE/DX = 0.0 ! ! D142 D(13,14,15,16) 105.9231 -DE/DX = 0.0 ! ! D143 D(13,14,15,42) -64.7447 -DE/DX = 0.0 ! ! D144 D(40,14,15,16) -135.9026 -DE/DX = 0.0 ! ! D145 D(40,14,15,42) 53.4296 -DE/DX = 0.0 ! ! D146 D(41,14,15,16) -18.3749 -DE/DX = 0.0 ! ! D147 D(41,14,15,42) 170.9574 -DE/DX = 0.0 ! ! D148 D(14,15,16,7) -153.8108 -DE/DX = 0.0 ! ! D149 D(14,15,16,17) 3.0057 -DE/DX = 0.0 ! ! D150 D(42,15,16,7) 16.565 -DE/DX = 0.0 ! ! D151 D(42,15,16,17) 173.3815 -DE/DX = 0.0 ! ! D152 D(7,16,17,18) 31.1519 -DE/DX = 0.0 ! ! D153 D(7,16,17,43) -87.3975 -DE/DX = 0.0 ! ! D154 D(7,16,17,44) 153.6995 -DE/DX = 0.0 ! ! D155 D(15,16,17,18) -128.9807 -DE/DX = 0.0 ! ! D156 D(15,16,17,43) 112.47 -DE/DX = 0.0 ! ! D157 D(15,16,17,44) -6.4331 -DE/DX = 0.0 ! ! D158 D(16,17,18,3) 1.646 -DE/DX = 0.0 ! ! D159 D(16,17,18,45) 123.7288 -DE/DX = 0.0 ! ! D160 D(16,17,18,46) -117.0716 -DE/DX = 0.0 ! ! D161 D(43,17,18,3) 119.8021 -DE/DX = 0.0 ! ! D162 D(43,17,18,45) -118.1151 -DE/DX = 0.0 ! ! D163 D(43,17,18,46) 1.0845 -DE/DX = 0.0 ! ! D164 D(44,17,18,3) -121.0608 -DE/DX = 0.0 ! ! D165 D(44,17,18,45) 1.022 -DE/DX = 0.0 ! ! D166 D(44,17,18,46) 120.2216 -DE/DX = 0.0 ! ! D167 D(12,21,22,23) 51.685 -DE/DX = 0.0 ! ! D168 D(12,21,22,50) -69.5998 -DE/DX = 0.0 ! ! D169 D(12,21,22,51) 171.8513 -DE/DX = 0.0 ! ! D170 D(21,22,23,24) -47.7111 -DE/DX = 0.0 ! ! D171 D(21,22,23,52) -166.0339 -DE/DX = 0.0 ! ! D172 D(21,22,23,53) 72.3633 -DE/DX = 0.0 ! ! D173 D(50,22,23,24) 73.1001 -DE/DX = 0.0 ! ! D174 D(50,22,23,52) -45.2226 -DE/DX = 0.0 ! ! D175 D(50,22,23,53) -166.8255 -DE/DX = 0.0 ! ! D176 D(51,22,23,24) -165.0699 -DE/DX = 0.0 ! ! D177 D(51,22,23,52) 76.6074 -DE/DX = 0.0 ! ! D178 D(51,22,23,53) -44.9955 -DE/DX = 0.0 ! ! D179 D(22,23,24,12) 20.6017 -DE/DX = 0.0 ! ! D180 D(52,23,24,12) 141.2057 -DE/DX = 0.0 ! ! D181 D(53,23,24,12) -100.1843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.178919 1.809770 -1.541792 2 6 0 2.635707 1.681230 0.342877 3 6 0 3.685423 0.523839 0.506047 4 6 0 0.077277 0.783764 1.875174 5 6 0 3.796266 0.145425 -2.077759 6 6 0 4.962202 -1.425667 -0.562690 7 6 0 3.726826 -0.499772 -0.687847 8 6 0 1.274003 1.479086 -0.365233 9 6 0 -0.062651 1.169901 0.379673 10 6 0 -1.063850 -0.121763 2.390009 11 6 0 -2.391403 0.166746 1.687859 12 6 0 -2.320006 -0.094317 0.153667 13 6 0 -0.857480 0.070435 -0.418167 14 6 0 -0.098944 -1.303012 -0.513788 15 6 0 1.296060 -1.130925 -1.034343 16 6 0 2.424045 -1.208285 -0.316152 17 6 0 2.527553 -1.548922 1.160279 18 6 0 3.407961 -0.393296 1.726500 19 1 0 -0.945892 0.438169 -1.442786 20 6 0 -0.774262 2.554801 0.280478 21 16 0 -2.985313 -1.803342 -0.221301 22 6 0 -4.735033 -1.283339 -0.195792 23 6 0 -4.860400 -0.082692 -1.126139 24 16 0 -3.507432 1.099930 -0.726361 25 1 0 3.105840 2.467775 -0.253264 26 1 0 2.450499 2.099943 1.338982 27 1 0 4.655475 1.022756 0.615772 28 1 0 1.024133 0.286189 2.059148 29 1 0 0.103024 1.704438 2.468788 30 1 0 3.739477 -0.624951 -2.855039 31 1 0 4.759110 0.655433 -2.193139 32 1 0 3.007523 0.872922 -2.257000 33 1 0 4.957723 -2.155549 -1.378610 34 1 0 5.007589 -1.982660 0.374661 35 1 0 5.882496 -0.837137 -0.644024 36 1 0 -1.185721 0.021765 3.468624 37 1 0 -0.809200 -1.178571 2.255817 38 1 0 -2.670699 1.207194 1.870074 39 1 0 -3.194088 -0.435980 2.121235 40 1 0 -0.667885 -1.934120 -1.203348 41 1 0 -0.096658 -1.812938 0.449642 42 1 0 1.359997 -0.770185 -2.057180 43 1 0 3.019457 -2.518841 1.295073 44 1 0 1.558901 -1.629370 1.653582 45 1 0 2.923982 0.147063 2.543888 46 1 0 4.348893 -0.778106 2.127936 47 1 0 -0.123981 3.333135 0.695324 48 1 0 -1.703423 2.585998 0.848497 49 1 0 -0.983571 2.807995 -0.759907 50 1 0 -5.043679 -1.029071 0.822402 51 1 0 -5.332759 -2.130052 -0.544789 52 1 0 -5.811898 0.436965 -0.981040 53 1 0 -4.777867 -0.393198 -2.170320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4955513 0.1478313 0.1427294 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87825 -88.87189 -19.13129 -10.27555 -10.25915 Alpha occ. eigenvalues -- -10.22400 -10.22079 -10.20816 -10.20500 -10.19811 Alpha occ. eigenvalues -- -10.19765 -10.19041 -10.18809 -10.18654 -10.18600 Alpha occ. eigenvalues -- -10.18451 -10.18265 -10.18190 -10.18122 -10.17757 Alpha occ. eigenvalues -- -10.17641 -10.17137 -10.16178 -7.93924 -7.93264 Alpha occ. eigenvalues -- -5.90425 -5.90091 -5.89782 -5.89428 -5.89384 Alpha occ. eigenvalues -- -5.88715 -1.03465 -0.86754 -0.85911 -0.82740 Alpha occ. eigenvalues -- -0.78770 -0.77255 -0.75716 -0.75268 -0.73716 Alpha occ. eigenvalues -- -0.72859 -0.70482 -0.67529 -0.67280 -0.65492 Alpha occ. eigenvalues -- -0.64494 -0.62022 -0.59591 -0.59100 -0.58409 Alpha occ. eigenvalues -- -0.55534 -0.52525 -0.50975 -0.49677 -0.48670 Alpha occ. eigenvalues -- -0.48289 -0.47806 -0.46989 -0.45456 -0.45322 Alpha occ. eigenvalues -- -0.44412 -0.44213 -0.43444 -0.42559 -0.41619 Alpha occ. eigenvalues -- -0.41527 -0.40131 -0.40085 -0.39980 -0.39306 Alpha occ. eigenvalues -- -0.38775 -0.38402 -0.37852 -0.37560 -0.36844 Alpha occ. eigenvalues -- -0.36506 -0.36494 -0.35919 -0.35260 -0.34753 Alpha occ. eigenvalues -- -0.33787 -0.33614 -0.33379 -0.32565 -0.32057 Alpha occ. eigenvalues -- -0.31717 -0.31215 -0.30532 -0.29954 -0.29299 Alpha occ. eigenvalues -- -0.29190 -0.23859 -0.23506 -0.22973 -0.22355 Alpha virt. eigenvalues -- -0.01926 0.00204 0.01477 0.03986 0.06606 Alpha virt. eigenvalues -- 0.07068 0.07482 0.08820 0.09953 0.10622 Alpha virt. eigenvalues -- 0.11009 0.11546 0.12187 0.12917 0.13444 Alpha virt. eigenvalues -- 0.14121 0.14245 0.14488 0.15155 0.15515 Alpha virt. eigenvalues -- 0.15841 0.16290 0.16745 0.17198 0.17499 Alpha virt. eigenvalues -- 0.18156 0.18628 0.18834 0.18946 0.19326 Alpha virt. eigenvalues -- 0.19650 0.20495 0.20827 0.21367 0.21675 Alpha virt. eigenvalues -- 0.21850 0.22602 0.22862 0.23229 0.23695 Alpha virt. eigenvalues -- 0.24226 0.24570 0.25073 0.25474 0.26359 Alpha virt. eigenvalues -- 0.26705 0.27016 0.27770 0.28058 0.29199 Alpha virt. eigenvalues -- 0.30785 0.31502 0.32268 0.33187 0.35191 Alpha virt. eigenvalues -- 0.36217 0.37305 0.37910 0.38267 0.39623 Alpha virt. eigenvalues -- 0.41395 0.41615 0.42431 0.44398 0.45674 Alpha virt. eigenvalues -- 0.46159 0.47925 0.49077 0.50774 0.51417 Alpha virt. eigenvalues -- 0.51673 0.52449 0.53566 0.54275 0.54553 Alpha virt. eigenvalues -- 0.55097 0.55985 0.56884 0.57242 0.58214 Alpha virt. eigenvalues -- 0.58994 0.59406 0.59737 0.60735 0.61608 Alpha virt. eigenvalues -- 0.62513 0.62875 0.63392 0.64314 0.65303 Alpha virt. eigenvalues -- 0.65728 0.66794 0.67251 0.67701 0.67929 Alpha virt. eigenvalues -- 0.68524 0.69322 0.70404 0.71103 0.71626 Alpha virt. eigenvalues -- 0.72429 0.73368 0.73596 0.74540 0.76253 Alpha virt. eigenvalues -- 0.77518 0.78445 0.79278 0.79532 0.80041 Alpha virt. eigenvalues -- 0.80952 0.81243 0.82528 0.82976 0.83422 Alpha virt. eigenvalues -- 0.84296 0.84695 0.84797 0.85210 0.85562 Alpha virt. eigenvalues -- 0.85879 0.86391 0.86559 0.87129 0.87497 Alpha virt. eigenvalues -- 0.87866 0.88023 0.89085 0.89419 0.90215 Alpha virt. eigenvalues -- 0.90831 0.91016 0.91461 0.91890 0.92089 Alpha virt. eigenvalues -- 0.93040 0.93371 0.93762 0.94745 0.94815 Alpha virt. eigenvalues -- 0.95290 0.95922 0.96668 0.97337 0.97787 Alpha virt. eigenvalues -- 0.97922 0.99095 0.99792 1.00162 1.00454 Alpha virt. eigenvalues -- 1.01177 1.01546 1.03018 1.03601 1.04265 Alpha virt. eigenvalues -- 1.05010 1.06523 1.07064 1.08006 1.09635 Alpha virt. eigenvalues -- 1.10319 1.12241 1.12800 1.14215 1.16123 Alpha virt. eigenvalues -- 1.17881 1.20727 1.21550 1.23238 1.23301 Alpha virt. eigenvalues -- 1.27041 1.27164 1.29837 1.31169 1.32431 Alpha virt. eigenvalues -- 1.34008 1.35252 1.38350 1.40387 1.41322 Alpha virt. eigenvalues -- 1.41789 1.43717 1.45003 1.46930 1.48084 Alpha virt. eigenvalues -- 1.49290 1.49952 1.51584 1.52201 1.54366 Alpha virt. eigenvalues -- 1.55799 1.56058 1.57851 1.59626 1.61191 Alpha virt. eigenvalues -- 1.62278 1.63497 1.65244 1.65621 1.66659 Alpha virt. eigenvalues -- 1.68789 1.69457 1.70779 1.71825 1.72450 Alpha virt. eigenvalues -- 1.72928 1.74324 1.75857 1.76388 1.76995 Alpha virt. eigenvalues -- 1.77299 1.78723 1.80841 1.81780 1.82050 Alpha virt. eigenvalues -- 1.82636 1.84047 1.84644 1.85870 1.86950 Alpha virt. eigenvalues -- 1.87094 1.87454 1.88087 1.88895 1.89911 Alpha virt. eigenvalues -- 1.90185 1.91453 1.92143 1.93449 1.94008 Alpha virt. eigenvalues -- 1.94819 1.95433 1.96726 1.96920 1.97365 Alpha virt. eigenvalues -- 1.99022 1.99662 2.01091 2.01578 2.02520 Alpha virt. eigenvalues -- 2.03906 2.04799 2.05431 2.05778 2.06027 Alpha virt. eigenvalues -- 2.06755 2.07106 2.07873 2.08763 2.09288 Alpha virt. eigenvalues -- 2.09951 2.11627 2.12414 2.12870 2.13475 Alpha virt. eigenvalues -- 2.14108 2.14426 2.15469 2.16057 2.17060 Alpha virt. eigenvalues -- 2.17842 2.18057 2.19654 2.21597 2.22403 Alpha virt. eigenvalues -- 2.22890 2.23423 2.24431 2.25607 2.25961 Alpha virt. eigenvalues -- 2.26692 2.27857 2.28479 2.29455 2.30660 Alpha virt. eigenvalues -- 2.30981 2.32208 2.32982 2.33961 2.35040 Alpha virt. eigenvalues -- 2.36728 2.37585 2.38666 2.40101 2.40717 Alpha virt. eigenvalues -- 2.41000 2.41777 2.42087 2.43458 2.43944 Alpha virt. eigenvalues -- 2.46517 2.46729 2.47187 2.49005 2.49118 Alpha virt. eigenvalues -- 2.49733 2.49926 2.50332 2.51787 2.52552 Alpha virt. eigenvalues -- 2.53712 2.54776 2.56042 2.56795 2.58706 Alpha virt. eigenvalues -- 2.59610 2.60867 2.61401 2.62084 2.63891 Alpha virt. eigenvalues -- 2.64438 2.66275 2.66424 2.68086 2.68331 Alpha virt. eigenvalues -- 2.68765 2.69590 2.70957 2.71337 2.72946 Alpha virt. eigenvalues -- 2.73362 2.74154 2.74725 2.75737 2.76366 Alpha virt. eigenvalues -- 2.76700 2.77849 2.79532 2.79946 2.80966 Alpha virt. eigenvalues -- 2.81385 2.82513 2.83123 2.84216 2.85389 Alpha virt. eigenvalues -- 2.85716 2.86771 2.87536 2.88333 2.88721 Alpha virt. eigenvalues -- 2.89941 2.90586 2.92448 2.92789 2.94510 Alpha virt. eigenvalues -- 2.96104 2.96790 2.98162 3.00188 3.02098 Alpha virt. eigenvalues -- 3.03695 3.05018 3.08283 3.10314 3.14046 Alpha virt. eigenvalues -- 3.21368 3.22626 3.24401 3.25743 3.26564 Alpha virt. eigenvalues -- 3.28853 3.30395 3.33234 3.33831 3.35028 Alpha virt. eigenvalues -- 3.37397 3.39294 3.39673 3.43276 3.43919 Alpha virt. eigenvalues -- 3.44178 3.44794 3.45330 3.46066 3.46377 Alpha virt. eigenvalues -- 3.47179 3.49117 3.49767 3.50398 3.51667 Alpha virt. eigenvalues -- 3.54288 3.55591 3.56128 3.57778 3.59281 Alpha virt. eigenvalues -- 3.93336 4.00651 4.14518 4.21715 4.27244 Alpha virt. eigenvalues -- 4.35019 4.37359 4.40204 4.43563 4.49515 Alpha virt. eigenvalues -- 4.52792 4.56026 4.57425 4.59404 4.63053 Alpha virt. eigenvalues -- 4.68816 4.72392 4.74003 4.77855 4.81803 Alpha virt. eigenvalues -- 4.87827 4.91098 4.99263 Condensed to atoms (all electrons): Mulliken charges: 1 1 O -0.506269 2 C -0.257334 3 C -0.049199 4 C -0.189993 5 C -0.342962 6 C -0.314948 7 C 0.000475 8 C 0.441304 9 C -0.005461 10 C -0.204826 11 C -0.153160 12 C -0.291287 13 C -0.041479 14 C -0.235012 15 C -0.164039 16 C 0.122068 17 C -0.236054 18 C -0.203929 19 H 0.125253 20 C -0.328350 21 S 0.087871 22 C -0.341840 23 C -0.329012 24 S 0.056455 25 H 0.124682 26 H 0.114592 27 H 0.093495 28 H 0.100124 29 H 0.103269 30 H 0.099105 31 H 0.094214 32 H 0.132783 33 H 0.106529 34 H 0.103865 35 H 0.103357 36 H 0.105619 37 H 0.108144 38 H 0.121484 39 H 0.111025 40 H 0.132477 41 H 0.108226 42 H 0.100036 43 H 0.114065 44 H 0.104574 45 H 0.104211 46 H 0.103845 47 H 0.107230 48 H 0.114934 49 H 0.130691 50 H 0.153893 51 H 0.157778 52 H 0.153701 53 H 0.153780 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.506269 2 C -0.018061 3 C 0.044296 4 C 0.013400 5 C -0.016859 6 C -0.001197 7 C 0.000475 8 C 0.441304 9 C -0.005461 10 C 0.008936 11 C 0.079349 12 C -0.291287 13 C 0.083774 14 C 0.005692 15 C -0.064003 16 C 0.122068 17 C -0.017415 18 C 0.004126 20 C 0.024505 21 S 0.087871 22 C -0.030169 23 C -0.021531 24 S 0.056455 Electronic spatial extent (au): = 8368.8303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2832 Y= -1.1632 Z= 3.9852 Tot= 4.1611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.1155 YY= -160.9366 ZZ= -156.7165 XY= 4.3840 XZ= 4.5191 YZ= 6.1547 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.1407 YY= -10.6804 ZZ= -6.4603 XY= 4.3840 XZ= 4.5191 YZ= 6.1547 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -87.6855 YYY= 9.1557 ZZZ= 8.9670 XYY= 8.3552 XXY= -25.9864 XXZ= -4.0762 XZZ= -10.0776 YZZ= -6.5157 YYZ= 12.1129 XYZ= -0.7087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7411.5941 YYYY= -1744.7032 ZZZZ= -1455.7623 XXXY= 193.8486 XXXZ= 119.9936 YYYX= 28.8219 YYYZ= 11.6259 ZZZX= 6.2334 ZZZY= 17.1091 XXYY= -1659.5253 XXZZ= -1595.4683 YYZZ= -549.1191 XXYZ= 8.9599 YYXZ= 22.1701 ZZXY= -8.6190 N-N= 2.529666668710D+03 E-N=-8.934195521302D+03 KE= 1.640922519689D+03 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\16-N ov-2013\0\\#n B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR EmpiricalDispersion=GD3\\Title\\0,1\O,5.930884013,0.4568937618,-0 .4189964498\C,4.044006422,1.8996108583,-0.6403340356\C,3.9634166511,3. 2837683103,0.0983775442\C,2.6260049763,-0.174330818,1.2000417546\C,6.5 679984123,3.4763372208,0.2013710441\C,5.1730883273,5.1322563959,1.3994 240038\C,5.2375131523,3.6532273189,0.9439856274\C,4.7846736026,0.67768 90592,-0.0446507916\C,4.0860249658,-0.4612302739,0.7627380022\C,2.2034 998317,-0.9295741749,2.4800034327\C,2.8970328597,-2.2867791569,2.60513 45067\C,4.4465051432,-2.1547769339,2.6984371382\C,4.9829977379,-0.8455 328896,1.9975986692\C,5.1821302128,0.3346336778,3.0166337021\C,5.66782 20428,1.5787254164,2.3362176917\C,4.9434546137,2.676555443,2.082856577 3\C,3.4991475759,2.913395521,2.4884187917\C,2.8271618301,3.3553029011, 1.1526234497\H,5.9746404441,-1.0703062653,1.5988382004\C,4.0794369814, -1.6042785154,-0.2991353009\S,4.9709752667,-2.2026231259,4.4947238085\ C,4.9258752526,-4.0241202587,4.6073674309\C,5.754921009,-4.5664307994, 3.4491801525\S,5.2402013579,-3.6922466711,1.9130142852\H,4.5664165884, 2.0635737037,-1.5865186973\H,3.0191524545,1.5983478471,-0.8868351129\H ,3.7996314345,4.0268735149,-0.6908806449\H,2.4712828763,0.8882742752,1 .357824311\H,1.9577057592,-0.4550178831,0.3782920489\H,7.4072500694,3. 6736519588,0.8778269001\H,6.6276962598,4.2053314053,-0.6144057669\H,6. 6967910092,2.4839255347,-0.225272708\H,6.0467789685,5.364301474,2.0169 145835\H,4.2846959241,5.3798157536,1.9828626118\H,5.1929129158,5.79499 68197,0.5274693455\H,1.1184269607,-1.0760823481,2.4763413941\H,2.42154 31487,-0.3316532416,3.3714316191\H,2.6328260553,-2.9015219349,1.741405 8859\H,2.5260133069,-2.82858914,3.4793099107\H,5.9292861692,0.00446882 67,3.7448055388\H,4.2644220025,0.5260323087,3.5728752935\H,6.656224773 5,1.4995469714,1.8921363071\H,3.438757916,3.7088779707,3.2397132343\H, 3.0272775807,2.0382862855,2.9352169812\H,1.974303188,2.7289115156,0.87 94722201\H,2.4464652041,4.3772816578,1.2248153112\H,3.5927059119,-1.25 22565654,-1.2156176648\H,3.5233161048,-2.4792025178,0.0358218716\H,5.0 97923188,-1.9038251065,-0.5506802111\H,3.8943207508,-4.3849129898,4.55 88007023\H,5.3519616564,-4.3023715111,5.5753671814\H,5.5799645883,-5.6 357445847,3.2994936252\H,6.8200745523,-4.3993560018,3.6254546934\\Vers ion=ES64L-G09RevD.01\State=1-A\HF=-1651.8741585\RMSD=9.832e-09\RMSF=6. 536e-06\Dipole=-1.5228422,0.0762147,0.5960607\Quadrupole=-3.9672271,8. 2888147,-4.3215876,-2.1465163,5.3469352,-9.0750292\PG=C01 [X(C20H30O1S 2)]\\@ KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 8 hours 41 minutes 51.3 seconds. File lengths (MBytes): RWF= 284 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 16 08:31:07 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ----- Title ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,5.930884013,0.4568937618,-0.4189964498 C,0,4.044006422,1.8996108583,-0.6403340356 C,0,3.9634166511,3.2837683103,0.0983775442 C,0,2.6260049763,-0.174330818,1.2000417546 C,0,6.5679984123,3.4763372208,0.2013710441 C,0,5.1730883273,5.1322563959,1.3994240038 C,0,5.2375131523,3.6532273189,0.9439856274 C,0,4.7846736026,0.6776890592,-0.0446507916 C,0,4.0860249658,-0.4612302739,0.7627380022 C,0,2.2034998317,-0.9295741749,2.4800034327 C,0,2.8970328597,-2.2867791569,2.6051345067 C,0,4.4465051432,-2.1547769339,2.6984371382 C,0,4.9829977379,-0.8455328896,1.9975986692 C,0,5.1821302128,0.3346336778,3.0166337021 C,0,5.6678220428,1.5787254164,2.3362176917 C,0,4.9434546137,2.676555443,2.0828565773 C,0,3.4991475759,2.913395521,2.4884187917 C,0,2.8271618301,3.3553029011,1.1526234497 H,0,5.9746404441,-1.0703062653,1.5988382004 C,0,4.0794369814,-1.6042785154,-0.2991353009 S,0,4.9709752667,-2.2026231259,4.4947238085 C,0,4.9258752526,-4.0241202587,4.6073674309 C,0,5.754921009,-4.5664307994,3.4491801525 S,0,5.2402013579,-3.6922466711,1.9130142852 H,0,4.5664165884,2.0635737037,-1.5865186973 H,0,3.0191524545,1.5983478471,-0.8868351129 H,0,3.7996314345,4.0268735149,-0.6908806449 H,0,2.4712828763,0.8882742752,1.357824311 H,0,1.9577057592,-0.4550178831,0.3782920489 H,0,7.4072500694,3.6736519588,0.8778269001 H,0,6.6276962598,4.2053314053,-0.6144057669 H,0,6.6967910092,2.4839255347,-0.225272708 H,0,6.0467789685,5.364301474,2.0169145835 H,0,4.2846959241,5.3798157536,1.9828626118 H,0,5.1929129158,5.7949968197,0.5274693455 H,0,1.1184269607,-1.0760823481,2.4763413941 H,0,2.4215431487,-0.3316532416,3.3714316191 H,0,2.6328260553,-2.9015219349,1.7414058859 H,0,2.5260133069,-2.82858914,3.4793099107 H,0,5.9292861692,0.0044688267,3.7448055388 H,0,4.2644220025,0.5260323087,3.5728752935 H,0,6.6562247735,1.4995469714,1.8921363071 H,0,3.438757916,3.7088779707,3.2397132343 H,0,3.0272775807,2.0382862855,2.9352169812 H,0,1.974303188,2.7289115156,0.8794722201 H,0,2.4464652041,4.3772816578,1.2248153112 H,0,3.5927059119,-1.2522565654,-1.2156176648 H,0,3.5233161048,-2.4792025178,0.0358218716 H,0,5.097923188,-1.9038251065,-0.5506802111 H,0,3.8943207508,-4.3849129898,4.5588007023 H,0,5.3519616564,-4.3023715111,5.5753671814 H,0,5.5799645883,-5.6357445847,3.2994936252 H,0,6.8200745523,-4.3993560018,3.6254546934 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2258 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.571 calculate D2E/DX2 analytically ! ! R3 R(2,8) 1.5481 calculate D2E/DX2 analytically ! ! R4 R(2,25) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,26) 1.0963 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.5732 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.5517 calculate D2E/DX2 analytically ! ! R8 R(3,27) 1.0963 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5509 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.5451 calculate D2E/DX2 analytically ! ! R11 R(4,28) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(4,29) 1.0958 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.5339 calculate D2E/DX2 analytically ! ! R14 R(5,30) 1.0958 calculate D2E/DX2 analytically ! ! R15 R(5,31) 1.0957 calculate D2E/DX2 analytically ! ! R16 R(5,32) 1.0879 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5489 calculate D2E/DX2 analytically ! ! R18 R(6,33) 1.0947 calculate D2E/DX2 analytically ! ! R19 R(6,34) 1.0913 calculate D2E/DX2 analytically ! ! R20 R(6,35) 1.0954 calculate D2E/DX2 analytically ! ! R21 R(7,16) 1.5289 calculate D2E/DX2 analytically ! ! R22 R(8,9) 1.5611 calculate D2E/DX2 analytically ! ! R23 R(9,13) 1.5739 calculate D2E/DX2 analytically ! ! R24 R(9,20) 1.5602 calculate D2E/DX2 analytically ! ! R25 R(10,11) 1.5293 calculate D2E/DX2 analytically ! ! R26 R(10,36) 1.0949 calculate D2E/DX2 analytically ! ! R27 R(10,37) 1.0953 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.5579 calculate D2E/DX2 analytically ! ! R29 R(11,38) 1.0926 calculate D2E/DX2 analytically ! ! R30 R(11,39) 1.0933 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.579 calculate D2E/DX2 analytically ! ! R32 R(12,21) 1.8719 calculate D2E/DX2 analytically ! ! R33 R(12,24) 1.9002 calculate D2E/DX2 analytically ! ! R34 R(13,14) 1.5719 calculate D2E/DX2 analytically ! ! R35 R(13,19) 1.0922 calculate D2E/DX2 analytically ! ! R36 R(14,15) 1.4989 calculate D2E/DX2 analytically ! ! R37 R(14,40) 1.0943 calculate D2E/DX2 analytically ! ! R38 R(14,41) 1.0901 calculate D2E/DX2 analytically ! ! R39 R(15,16) 1.3395 calculate D2E/DX2 analytically ! ! R40 R(15,42) 1.0865 calculate D2E/DX2 analytically ! ! R41 R(16,17) 1.5187 calculate D2E/DX2 analytically ! ! R42 R(17,18) 1.5592 calculate D2E/DX2 analytically ! ! R43 R(17,43) 1.0958 calculate D2E/DX2 analytically ! ! R44 R(17,44) 1.09 calculate D2E/DX2 analytically ! ! R45 R(18,45) 1.0929 calculate D2E/DX2 analytically ! ! R46 R(18,46) 1.093 calculate D2E/DX2 analytically ! ! R47 R(20,47) 1.0958 calculate D2E/DX2 analytically ! ! R48 R(20,48) 1.0895 calculate D2E/DX2 analytically ! ! R49 R(20,49) 1.091 calculate D2E/DX2 analytically ! ! R50 R(21,22) 1.8255 calculate D2E/DX2 analytically ! ! R51 R(22,23) 1.5241 calculate D2E/DX2 analytically ! ! R52 R(22,50) 1.0939 calculate D2E/DX2 analytically ! ! R53 R(22,51) 1.0936 calculate D2E/DX2 analytically ! ! R54 R(23,24) 1.8409 calculate D2E/DX2 analytically ! ! R55 R(23,52) 1.0938 calculate D2E/DX2 analytically ! ! R56 R(23,53) 1.0925 calculate D2E/DX2 analytically ! ! A1 A(3,2,8) 122.6188 calculate D2E/DX2 analytically ! ! A2 A(3,2,25) 107.4186 calculate D2E/DX2 analytically ! ! A3 A(3,2,26) 107.451 calculate D2E/DX2 analytically ! ! A4 A(8,2,25) 102.8733 calculate D2E/DX2 analytically ! ! A5 A(8,2,26) 108.4745 calculate D2E/DX2 analytically ! ! A6 A(25,2,26) 107.0581 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 114.7159 calculate D2E/DX2 analytically ! ! A8 A(2,3,18) 113.4321 calculate D2E/DX2 analytically ! ! A9 A(2,3,27) 105.4468 calculate D2E/DX2 analytically ! ! A10 A(7,3,18) 102.535 calculate D2E/DX2 analytically ! ! A11 A(7,3,27) 110.4121 calculate D2E/DX2 analytically ! ! A12 A(18,3,27) 110.3944 calculate D2E/DX2 analytically ! ! A13 A(9,4,10) 113.6159 calculate D2E/DX2 analytically ! ! A14 A(9,4,28) 110.874 calculate D2E/DX2 analytically ! ! A15 A(9,4,29) 108.3801 calculate D2E/DX2 analytically ! ! A16 A(10,4,28) 108.612 calculate D2E/DX2 analytically ! ! A17 A(10,4,29) 109.2246 calculate D2E/DX2 analytically ! ! A18 A(28,4,29) 105.8352 calculate D2E/DX2 analytically ! ! A19 A(7,5,30) 110.1613 calculate D2E/DX2 analytically ! ! A20 A(7,5,31) 109.3286 calculate D2E/DX2 analytically ! ! A21 A(7,5,32) 113.4373 calculate D2E/DX2 analytically ! ! A22 A(30,5,31) 107.3421 calculate D2E/DX2 analytically ! ! A23 A(30,5,32) 108.4017 calculate D2E/DX2 analytically ! ! A24 A(31,5,32) 107.9693 calculate D2E/DX2 analytically ! ! A25 A(7,6,33) 109.576 calculate D2E/DX2 analytically ! ! A26 A(7,6,34) 114.059 calculate D2E/DX2 analytically ! ! A27 A(7,6,35) 110.0544 calculate D2E/DX2 analytically ! ! A28 A(33,6,34) 107.4606 calculate D2E/DX2 analytically ! ! A29 A(33,6,35) 107.8365 calculate D2E/DX2 analytically ! ! A30 A(34,6,35) 107.6412 calculate D2E/DX2 analytically ! ! A31 A(3,7,5) 114.5297 calculate D2E/DX2 analytically ! ! A32 A(3,7,6) 110.4029 calculate D2E/DX2 analytically ! ! A33 A(3,7,16) 95.4286 calculate D2E/DX2 analytically ! ! A34 A(5,7,6) 106.7708 calculate D2E/DX2 analytically ! ! A35 A(5,7,16) 116.9874 calculate D2E/DX2 analytically ! ! A36 A(6,7,16) 112.5179 calculate D2E/DX2 analytically ! ! A37 A(1,8,2) 118.1661 calculate D2E/DX2 analytically ! ! A38 A(1,8,9) 116.4226 calculate D2E/DX2 analytically ! ! A39 A(2,8,9) 124.1067 calculate D2E/DX2 analytically ! ! A40 A(4,9,8) 115.6061 calculate D2E/DX2 analytically ! ! A41 A(4,9,13) 111.1284 calculate D2E/DX2 analytically ! ! A42 A(4,9,20) 108.8729 calculate D2E/DX2 analytically ! ! A43 A(8,9,13) 109.1998 calculate D2E/DX2 analytically ! ! A44 A(8,9,20) 100.6253 calculate D2E/DX2 analytically ! ! A45 A(13,9,20) 110.9476 calculate D2E/DX2 analytically ! ! A46 A(4,10,11) 112.1842 calculate D2E/DX2 analytically ! ! A47 A(4,10,36) 109.4893 calculate D2E/DX2 analytically ! ! A48 A(4,10,37) 110.6676 calculate D2E/DX2 analytically ! ! A49 A(11,10,36) 109.3264 calculate D2E/DX2 analytically ! ! A50 A(11,10,37) 109.1232 calculate D2E/DX2 analytically ! ! A51 A(36,10,37) 105.8456 calculate D2E/DX2 analytically ! ! A52 A(10,11,12) 112.3809 calculate D2E/DX2 analytically ! ! A53 A(10,11,38) 108.9652 calculate D2E/DX2 analytically ! ! A54 A(10,11,39) 110.5684 calculate D2E/DX2 analytically ! ! A55 A(12,11,38) 109.605 calculate D2E/DX2 analytically ! ! A56 A(12,11,39) 109.3669 calculate D2E/DX2 analytically ! ! A57 A(38,11,39) 105.7349 calculate D2E/DX2 analytically ! ! A58 A(11,12,13) 112.4338 calculate D2E/DX2 analytically ! ! A59 A(11,12,21) 109.5102 calculate D2E/DX2 analytically ! ! A60 A(11,12,24) 108.7917 calculate D2E/DX2 analytically ! ! A61 A(13,12,21) 110.6052 calculate D2E/DX2 analytically ! ! A62 A(13,12,24) 110.2134 calculate D2E/DX2 analytically ! ! A63 A(21,12,24) 105.0069 calculate D2E/DX2 analytically ! ! A64 A(9,13,12) 110.9205 calculate D2E/DX2 analytically ! ! A65 A(9,13,14) 113.4226 calculate D2E/DX2 analytically ! ! A66 A(9,13,19) 106.334 calculate D2E/DX2 analytically ! ! A67 A(12,13,14) 112.1997 calculate D2E/DX2 analytically ! ! A68 A(12,13,19) 107.4518 calculate D2E/DX2 analytically ! ! A69 A(14,13,19) 106.0324 calculate D2E/DX2 analytically ! ! A70 A(13,14,15) 111.7112 calculate D2E/DX2 analytically ! ! A71 A(13,14,40) 106.939 calculate D2E/DX2 analytically ! ! A72 A(13,14,41) 110.8538 calculate D2E/DX2 analytically ! ! A73 A(15,14,40) 109.3449 calculate D2E/DX2 analytically ! ! A74 A(15,14,41) 111.021 calculate D2E/DX2 analytically ! ! A75 A(40,14,41) 106.7525 calculate D2E/DX2 analytically ! ! A76 A(14,15,16) 126.2223 calculate D2E/DX2 analytically ! ! A77 A(14,15,42) 114.8249 calculate D2E/DX2 analytically ! ! A78 A(16,15,42) 118.3201 calculate D2E/DX2 analytically ! ! A79 A(7,16,15) 124.0889 calculate D2E/DX2 analytically ! ! A80 A(7,16,17) 106.3923 calculate D2E/DX2 analytically ! ! A81 A(15,16,17) 126.2699 calculate D2E/DX2 analytically ! ! A82 A(16,17,18) 103.019 calculate D2E/DX2 analytically ! ! A83 A(16,17,43) 110.4068 calculate D2E/DX2 analytically ! ! A84 A(16,17,44) 113.3251 calculate D2E/DX2 analytically ! ! A85 A(18,17,43) 110.9687 calculate D2E/DX2 analytically ! ! A86 A(18,17,44) 113.0874 calculate D2E/DX2 analytically ! ! A87 A(43,17,44) 106.1357 calculate D2E/DX2 analytically ! ! A88 A(3,18,17) 104.6794 calculate D2E/DX2 analytically ! ! A89 A(3,18,45) 112.0383 calculate D2E/DX2 analytically ! ! A90 A(3,18,46) 110.0629 calculate D2E/DX2 analytically ! ! A91 A(17,18,45) 112.8307 calculate D2E/DX2 analytically ! ! A92 A(17,18,46) 111.0102 calculate D2E/DX2 analytically ! ! A93 A(45,18,46) 106.2976 calculate D2E/DX2 analytically ! ! A94 A(9,20,47) 109.6183 calculate D2E/DX2 analytically ! ! A95 A(9,20,48) 112.4118 calculate D2E/DX2 analytically ! ! A96 A(9,20,49) 110.7401 calculate D2E/DX2 analytically ! ! A97 A(47,20,48) 106.7617 calculate D2E/DX2 analytically ! ! A98 A(47,20,49) 108.0605 calculate D2E/DX2 analytically ! ! A99 A(48,20,49) 109.0814 calculate D2E/DX2 analytically ! ! A100 A(12,21,22) 94.4618 calculate D2E/DX2 analytically ! ! A101 A(21,22,23) 107.1403 calculate D2E/DX2 analytically ! ! A102 A(21,22,50) 110.4658 calculate D2E/DX2 analytically ! ! A103 A(21,22,51) 107.3892 calculate D2E/DX2 analytically ! ! A104 A(23,22,50) 111.2145 calculate D2E/DX2 analytically ! ! A105 A(23,22,51) 111.726 calculate D2E/DX2 analytically ! ! A106 A(50,22,51) 108.8314 calculate D2E/DX2 analytically ! ! A107 A(22,23,24) 108.244 calculate D2E/DX2 analytically ! ! A108 A(22,23,52) 111.3979 calculate D2E/DX2 analytically ! ! A109 A(22,23,53) 110.6906 calculate D2E/DX2 analytically ! ! A110 A(24,23,52) 107.7768 calculate D2E/DX2 analytically ! ! A111 A(24,23,53) 109.5497 calculate D2E/DX2 analytically ! ! A112 A(52,23,53) 109.119 calculate D2E/DX2 analytically ! ! A113 A(12,24,23) 98.9802 calculate D2E/DX2 analytically ! ! D1 D(8,2,3,7) 33.9967 calculate D2E/DX2 analytically ! ! D2 D(8,2,3,18) -83.3832 calculate D2E/DX2 analytically ! ! D3 D(8,2,3,27) 155.6999 calculate D2E/DX2 analytically ! ! D4 D(25,2,3,7) -84.5593 calculate D2E/DX2 analytically ! ! D5 D(25,2,3,18) 158.0608 calculate D2E/DX2 analytically ! ! D6 D(25,2,3,27) 37.1438 calculate D2E/DX2 analytically ! ! D7 D(26,2,3,7) 160.5494 calculate D2E/DX2 analytically ! ! D8 D(26,2,3,18) 43.1695 calculate D2E/DX2 analytically ! ! D9 D(26,2,3,27) -77.7475 calculate D2E/DX2 analytically ! ! D10 D(3,2,8,1) -97.4134 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,9) 96.1215 calculate D2E/DX2 analytically ! ! D12 D(25,2,8,1) 23.306 calculate D2E/DX2 analytically ! ! D13 D(25,2,8,9) -143.1591 calculate D2E/DX2 analytically ! ! D14 D(26,2,8,1) 136.4853 calculate D2E/DX2 analytically ! ! D15 D(26,2,8,9) -29.9798 calculate D2E/DX2 analytically ! ! D16 D(2,3,7,5) 48.5248 calculate D2E/DX2 analytically ! ! D17 D(2,3,7,6) 169.0649 calculate D2E/DX2 analytically ! ! D18 D(2,3,7,16) -74.4608 calculate D2E/DX2 analytically ! ! D19 D(18,3,7,5) 171.9462 calculate D2E/DX2 analytically ! ! D20 D(18,3,7,6) -67.5136 calculate D2E/DX2 analytically ! ! D21 D(18,3,7,16) 48.9606 calculate D2E/DX2 analytically ! ! D22 D(27,3,7,5) -70.4311 calculate D2E/DX2 analytically ! ! D23 D(27,3,7,6) 50.109 calculate D2E/DX2 analytically ! ! D24 D(27,3,7,16) 166.5833 calculate D2E/DX2 analytically ! ! D25 D(2,3,18,17) 91.953 calculate D2E/DX2 analytically ! ! D26 D(2,3,18,45) -30.6465 calculate D2E/DX2 analytically ! ! D27 D(2,3,18,46) -148.6902 calculate D2E/DX2 analytically ! ! D28 D(7,3,18,17) -32.3237 calculate D2E/DX2 analytically ! ! D29 D(7,3,18,45) -154.9231 calculate D2E/DX2 analytically ! ! D30 D(7,3,18,46) 87.0332 calculate D2E/DX2 analytically ! ! D31 D(27,3,18,17) -149.9589 calculate D2E/DX2 analytically ! ! D32 D(27,3,18,45) 87.4416 calculate D2E/DX2 analytically ! ! D33 D(27,3,18,46) -30.6021 calculate D2E/DX2 analytically ! ! D34 D(10,4,9,8) -152.7109 calculate D2E/DX2 analytically ! ! D35 D(10,4,9,13) -27.5298 calculate D2E/DX2 analytically ! ! D36 D(10,4,9,20) 94.9607 calculate D2E/DX2 analytically ! ! D37 D(28,4,9,8) -30.0594 calculate D2E/DX2 analytically ! ! D38 D(28,4,9,13) 95.1217 calculate D2E/DX2 analytically ! ! D39 D(28,4,9,20) -142.3878 calculate D2E/DX2 analytically ! ! D40 D(29,4,9,8) 85.6907 calculate D2E/DX2 analytically ! ! D41 D(29,4,9,13) -149.1282 calculate D2E/DX2 analytically ! ! D42 D(29,4,9,20) -26.6377 calculate D2E/DX2 analytically ! ! D43 D(9,4,10,11) -32.0251 calculate D2E/DX2 analytically ! ! D44 D(9,4,10,36) -153.5886 calculate D2E/DX2 analytically ! ! D45 D(9,4,10,37) 90.1118 calculate D2E/DX2 analytically ! ! D46 D(28,4,10,11) -155.9141 calculate D2E/DX2 analytically ! ! D47 D(28,4,10,36) 82.5225 calculate D2E/DX2 analytically ! ! D48 D(28,4,10,37) -33.7771 calculate D2E/DX2 analytically ! ! D49 D(29,4,10,11) 89.1015 calculate D2E/DX2 analytically ! ! D50 D(29,4,10,36) -32.4619 calculate D2E/DX2 analytically ! ! D51 D(29,4,10,37) -148.7615 calculate D2E/DX2 analytically ! ! D52 D(30,5,7,3) -175.4025 calculate D2E/DX2 analytically ! ! D53 D(30,5,7,6) 62.0665 calculate D2E/DX2 analytically ! ! D54 D(30,5,7,16) -64.9706 calculate D2E/DX2 analytically ! ! D55 D(31,5,7,3) 66.8689 calculate D2E/DX2 analytically ! ! D56 D(31,5,7,6) -55.6621 calculate D2E/DX2 analytically ! ! D57 D(31,5,7,16) 177.3008 calculate D2E/DX2 analytically ! ! D58 D(32,5,7,3) -53.6878 calculate D2E/DX2 analytically ! ! D59 D(32,5,7,6) -176.2188 calculate D2E/DX2 analytically ! ! D60 D(32,5,7,16) 56.7441 calculate D2E/DX2 analytically ! ! D61 D(33,6,7,3) 177.9242 calculate D2E/DX2 analytically ! ! D62 D(33,6,7,5) -56.9955 calculate D2E/DX2 analytically ! ! D63 D(33,6,7,16) 72.6479 calculate D2E/DX2 analytically ! ! D64 D(34,6,7,3) 57.4252 calculate D2E/DX2 analytically ! ! D65 D(34,6,7,5) -177.4945 calculate D2E/DX2 analytically ! ! D66 D(34,6,7,16) -47.851 calculate D2E/DX2 analytically ! ! D67 D(35,6,7,3) -63.6584 calculate D2E/DX2 analytically ! ! D68 D(35,6,7,5) 61.4219 calculate D2E/DX2 analytically ! ! D69 D(35,6,7,16) -168.9346 calculate D2E/DX2 analytically ! ! D70 D(3,7,16,15) 110.9024 calculate D2E/DX2 analytically ! ! D71 D(3,7,16,17) -49.7775 calculate D2E/DX2 analytically ! ! D72 D(5,7,16,15) -10.1881 calculate D2E/DX2 analytically ! ! D73 D(5,7,16,17) -170.8679 calculate D2E/DX2 analytically ! ! D74 D(6,7,16,15) -134.3583 calculate D2E/DX2 analytically ! ! D75 D(6,7,16,17) 64.9619 calculate D2E/DX2 analytically ! ! D76 D(1,8,9,4) -178.7103 calculate D2E/DX2 analytically ! ! D77 D(1,8,9,13) 55.122 calculate D2E/DX2 analytically ! ! D78 D(1,8,9,20) -61.6541 calculate D2E/DX2 analytically ! ! D79 D(2,8,9,4) -12.0304 calculate D2E/DX2 analytically ! ! D80 D(2,8,9,13) -138.198 calculate D2E/DX2 analytically ! ! D81 D(2,8,9,20) 105.0259 calculate D2E/DX2 analytically ! ! D82 D(4,9,13,12) 61.1548 calculate D2E/DX2 analytically ! ! D83 D(4,9,13,14) -66.1771 calculate D2E/DX2 analytically ! ! D84 D(4,9,13,19) 177.6808 calculate D2E/DX2 analytically ! ! D85 D(8,9,13,12) -170.1491 calculate D2E/DX2 analytically ! ! D86 D(8,9,13,14) 62.519 calculate D2E/DX2 analytically ! ! D87 D(8,9,13,19) -53.6231 calculate D2E/DX2 analytically ! ! D88 D(20,9,13,12) -60.1277 calculate D2E/DX2 analytically ! ! D89 D(20,9,13,14) 172.5404 calculate D2E/DX2 analytically ! ! D90 D(20,9,13,19) 56.3983 calculate D2E/DX2 analytically ! ! D91 D(4,9,20,47) 66.8533 calculate D2E/DX2 analytically ! ! D92 D(4,9,20,48) -51.7134 calculate D2E/DX2 analytically ! ! D93 D(4,9,20,49) -174.0092 calculate D2E/DX2 analytically ! ! D94 D(8,9,20,47) -55.0735 calculate D2E/DX2 analytically ! ! D95 D(8,9,20,48) -173.6402 calculate D2E/DX2 analytically ! ! D96 D(8,9,20,49) 64.064 calculate D2E/DX2 analytically ! ! D97 D(13,9,20,47) -170.5473 calculate D2E/DX2 analytically ! ! D98 D(13,9,20,48) 70.8861 calculate D2E/DX2 analytically ! ! D99 D(13,9,20,49) -51.4098 calculate D2E/DX2 analytically ! ! D100 D(4,10,11,12) 61.5762 calculate D2E/DX2 analytically ! ! D101 D(4,10,11,38) -60.1056 calculate D2E/DX2 analytically ! ! D102 D(4,10,11,39) -175.9055 calculate D2E/DX2 analytically ! ! D103 D(36,10,11,12) -176.7671 calculate D2E/DX2 analytically ! ! D104 D(36,10,11,38) 61.5511 calculate D2E/DX2 analytically ! ! D105 D(36,10,11,39) -54.2488 calculate D2E/DX2 analytically ! ! D106 D(37,10,11,12) -61.4356 calculate D2E/DX2 analytically ! ! D107 D(37,10,11,38) 176.8825 calculate D2E/DX2 analytically ! ! D108 D(37,10,11,39) 61.0827 calculate D2E/DX2 analytically ! ! D109 D(10,11,12,13) -26.7207 calculate D2E/DX2 analytically ! ! D110 D(10,11,12,21) 96.6613 calculate D2E/DX2 analytically ! ! D111 D(10,11,12,24) -149.0875 calculate D2E/DX2 analytically ! ! D112 D(38,11,12,13) 94.5959 calculate D2E/DX2 analytically ! ! D113 D(38,11,12,21) -142.0221 calculate D2E/DX2 analytically ! ! D114 D(38,11,12,24) -27.7709 calculate D2E/DX2 analytically ! ! D115 D(39,11,12,13) -149.9149 calculate D2E/DX2 analytically ! ! D116 D(39,11,12,21) -26.5329 calculate D2E/DX2 analytically ! ! D117 D(39,11,12,24) 87.7183 calculate D2E/DX2 analytically ! ! D118 D(11,12,13,9) -32.3485 calculate D2E/DX2 analytically ! ! D119 D(11,12,13,14) 95.6498 calculate D2E/DX2 analytically ! ! D120 D(11,12,13,19) -148.184 calculate D2E/DX2 analytically ! ! D121 D(21,12,13,9) -155.1166 calculate D2E/DX2 analytically ! ! D122 D(21,12,13,14) -27.1183 calculate D2E/DX2 analytically ! ! D123 D(21,12,13,19) 89.0479 calculate D2E/DX2 analytically ! ! D124 D(24,12,13,9) 89.2113 calculate D2E/DX2 analytically ! ! D125 D(24,12,13,14) -142.7904 calculate D2E/DX2 analytically ! ! D126 D(24,12,13,19) -26.6242 calculate D2E/DX2 analytically ! ! D127 D(11,12,21,22) 81.962 calculate D2E/DX2 analytically ! ! D128 D(13,12,21,22) -153.5837 calculate D2E/DX2 analytically ! ! D129 D(24,12,21,22) -34.7049 calculate D2E/DX2 analytically ! ! D130 D(11,12,24,23) -104.7167 calculate D2E/DX2 analytically ! ! D131 D(13,12,24,23) 131.5834 calculate D2E/DX2 analytically ! ! D132 D(21,12,24,23) 12.4418 calculate D2E/DX2 analytically ! ! D133 D(9,13,14,15) -52.3098 calculate D2E/DX2 analytically ! ! D134 D(9,13,14,40) -171.9129 calculate D2E/DX2 analytically ! ! D135 D(9,13,14,41) 72.0818 calculate D2E/DX2 analytically ! ! D136 D(12,13,14,15) -178.9709 calculate D2E/DX2 analytically ! ! D137 D(12,13,14,40) 61.426 calculate D2E/DX2 analytically ! ! D138 D(12,13,14,41) -54.5793 calculate D2E/DX2 analytically ! ! D139 D(19,13,14,15) 64.01 calculate D2E/DX2 analytically ! ! D140 D(19,13,14,40) -55.5931 calculate D2E/DX2 analytically ! ! D141 D(19,13,14,41) -171.5985 calculate D2E/DX2 analytically ! ! D142 D(13,14,15,16) 105.9231 calculate D2E/DX2 analytically ! ! D143 D(13,14,15,42) -64.7447 calculate D2E/DX2 analytically ! ! D144 D(40,14,15,16) -135.9026 calculate D2E/DX2 analytically ! ! D145 D(40,14,15,42) 53.4296 calculate D2E/DX2 analytically ! ! D146 D(41,14,15,16) -18.3749 calculate D2E/DX2 analytically ! ! D147 D(41,14,15,42) 170.9574 calculate D2E/DX2 analytically ! ! D148 D(14,15,16,7) -153.8108 calculate D2E/DX2 analytically ! ! D149 D(14,15,16,17) 3.0057 calculate D2E/DX2 analytically ! ! D150 D(42,15,16,7) 16.565 calculate D2E/DX2 analytically ! ! D151 D(42,15,16,17) 173.3815 calculate D2E/DX2 analytically ! ! D152 D(7,16,17,18) 31.1519 calculate D2E/DX2 analytically ! ! D153 D(7,16,17,43) -87.3975 calculate D2E/DX2 analytically ! ! D154 D(7,16,17,44) 153.6995 calculate D2E/DX2 analytically ! ! D155 D(15,16,17,18) -128.9807 calculate D2E/DX2 analytically ! ! D156 D(15,16,17,43) 112.47 calculate D2E/DX2 analytically ! ! D157 D(15,16,17,44) -6.4331 calculate D2E/DX2 analytically ! ! D158 D(16,17,18,3) 1.646 calculate D2E/DX2 analytically ! ! D159 D(16,17,18,45) 123.7288 calculate D2E/DX2 analytically ! ! D160 D(16,17,18,46) -117.0716 calculate D2E/DX2 analytically ! ! D161 D(43,17,18,3) 119.8021 calculate D2E/DX2 analytically ! ! D162 D(43,17,18,45) -118.1151 calculate D2E/DX2 analytically ! ! D163 D(43,17,18,46) 1.0845 calculate D2E/DX2 analytically ! ! D164 D(44,17,18,3) -121.0608 calculate D2E/DX2 analytically ! ! D165 D(44,17,18,45) 1.022 calculate D2E/DX2 analytically ! ! D166 D(44,17,18,46) 120.2216 calculate D2E/DX2 analytically ! ! D167 D(12,21,22,23) 51.685 calculate D2E/DX2 analytically ! ! D168 D(12,21,22,50) -69.5998 calculate D2E/DX2 analytically ! ! D169 D(12,21,22,51) 171.8513 calculate D2E/DX2 analytically ! ! D170 D(21,22,23,24) -47.7111 calculate D2E/DX2 analytically ! ! D171 D(21,22,23,52) -166.0339 calculate D2E/DX2 analytically ! ! D172 D(21,22,23,53) 72.3633 calculate D2E/DX2 analytically ! ! D173 D(50,22,23,24) 73.1001 calculate D2E/DX2 analytically ! ! D174 D(50,22,23,52) -45.2226 calculate D2E/DX2 analytically ! ! D175 D(50,22,23,53) -166.8255 calculate D2E/DX2 analytically ! ! D176 D(51,22,23,24) -165.0699 calculate D2E/DX2 analytically ! ! D177 D(51,22,23,52) 76.6074 calculate D2E/DX2 analytically ! ! D178 D(51,22,23,53) -44.9955 calculate D2E/DX2 analytically ! ! D179 D(22,23,24,12) 20.6017 calculate D2E/DX2 analytically ! ! D180 D(52,23,24,12) 141.2057 calculate D2E/DX2 analytically ! ! D181 D(53,23,24,12) -100.1843 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.178919 1.809770 -1.541792 2 6 0 2.635707 1.681230 0.342877 3 6 0 3.685423 0.523839 0.506047 4 6 0 0.077277 0.783764 1.875174 5 6 0 3.796266 0.145425 -2.077759 6 6 0 4.962202 -1.425667 -0.562690 7 6 0 3.726826 -0.499772 -0.687847 8 6 0 1.274003 1.479086 -0.365233 9 6 0 -0.062651 1.169901 0.379673 10 6 0 -1.063850 -0.121763 2.390009 11 6 0 -2.391403 0.166746 1.687859 12 6 0 -2.320006 -0.094317 0.153667 13 6 0 -0.857480 0.070435 -0.418167 14 6 0 -0.098944 -1.303012 -0.513788 15 6 0 1.296060 -1.130925 -1.034343 16 6 0 2.424045 -1.208285 -0.316152 17 6 0 2.527553 -1.548922 1.160279 18 6 0 3.407961 -0.393296 1.726500 19 1 0 -0.945892 0.438169 -1.442786 20 6 0 -0.774262 2.554801 0.280478 21 16 0 -2.985313 -1.803342 -0.221301 22 6 0 -4.735033 -1.283339 -0.195792 23 6 0 -4.860400 -0.082692 -1.126139 24 16 0 -3.507432 1.099930 -0.726361 25 1 0 3.105840 2.467775 -0.253264 26 1 0 2.450499 2.099943 1.338982 27 1 0 4.655475 1.022756 0.615772 28 1 0 1.024133 0.286189 2.059148 29 1 0 0.103024 1.704438 2.468788 30 1 0 3.739477 -0.624951 -2.855039 31 1 0 4.759110 0.655433 -2.193139 32 1 0 3.007523 0.872922 -2.257000 33 1 0 4.957723 -2.155549 -1.378610 34 1 0 5.007589 -1.982660 0.374661 35 1 0 5.882496 -0.837137 -0.644024 36 1 0 -1.185721 0.021765 3.468624 37 1 0 -0.809200 -1.178571 2.255817 38 1 0 -2.670699 1.207194 1.870074 39 1 0 -3.194088 -0.435980 2.121235 40 1 0 -0.667885 -1.934120 -1.203348 41 1 0 -0.096658 -1.812938 0.449642 42 1 0 1.359997 -0.770185 -2.057180 43 1 0 3.019457 -2.518841 1.295073 44 1 0 1.558901 -1.629370 1.653582 45 1 0 2.923982 0.147063 2.543888 46 1 0 4.348893 -0.778106 2.127936 47 1 0 -0.123981 3.333135 0.695324 48 1 0 -1.703423 2.585998 0.848497 49 1 0 -0.983571 2.807995 -0.759907 50 1 0 -5.043679 -1.029071 0.822402 51 1 0 -5.332759 -2.130052 -0.544789 52 1 0 -5.811898 0.436965 -0.981040 53 1 0 -4.777867 -0.393198 -2.170320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4955513 0.1478313 0.1427294 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.7478053475 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 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 on. Nuclear repulsion after empirical dispersion term = 2529.6666687100 Hartrees. 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= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.37D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.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= 25948443. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2924 2879. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2914 2148. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.87415854 A.U. after 1 cycles NFock= 1 Conv=0.81D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 503 NBasis= 503 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 503 NOA= 95 NOB= 95 NVA= 408 NVB= 408 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.29D-12 3.33D-08 XBig12= 8.64D+01 1.68D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.29D-12 3.33D-08 XBig12= 1.78D-01 2.42D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 2.25D-03 2.19D-02. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 8.27D-06 4.84D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 2.49D-08 2.68D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 6.61D-11 1.52D-06. 3 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 2.01D-13 7.37D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = -253.8065 Anisotropy = 874.3225 XX= -316.5408 YX= -123.2744 ZX= 16.4669 XY= -101.5351 YY= 225.2579 ZY= 317.4577 XZ= -43.3955 YZ= 258.0507 ZZ= -670.1365 Eigenvalues: -755.4609 -335.0337 329.0752 2 C Isotropic = 144.4972 Anisotropy = 21.2518 XX= 150.6161 YX= -0.5136 ZX= 16.6145 XY= 2.4126 YY= 147.6547 ZY= -4.6596 XZ= 10.7568 YZ= 4.1889 ZZ= 135.2208 Eigenvalues: 127.1937 147.6328 158.6651 3 C Isotropic = 138.7592 Anisotropy = 25.6390 XX= 136.0841 YX= -2.4254 ZX= -3.4557 XY= 6.5140 YY= 140.1606 ZY= 13.7588 XZ= 3.6013 YZ= 17.5229 ZZ= 140.0329 Eigenvalues: 124.2907 136.1351 155.8519 4 C Isotropic = 163.9006 Anisotropy = 13.1694 XX= 158.3210 YX= 4.8156 ZX= 2.4012 XY= -1.0509 YY= 161.4334 ZY= -4.0260 XZ= 1.4554 YZ= -1.0460 ZZ= 171.9473 Eigenvalues: 156.8905 162.1311 172.6802 5 C Isotropic = 172.4380 Anisotropy = 24.7303 XX= 165.6674 YX= 1.2657 ZX= -4.7553 XY= -6.8117 YY= 167.9503 ZY= -8.7555 XZ= 1.5707 YZ= -12.1850 ZZ= 183.6964 Eigenvalues: 160.6797 167.7095 188.9249 6 C Isotropic = 165.8630 Anisotropy = 39.6927 XX= 178.3176 YX= -19.1233 ZX= 2.3306 XY= -18.2599 YY= 167.1177 ZY= -1.5964 XZ= 0.3391 YZ= -1.3515 ZZ= 152.1538 Eigenvalues: 151.9418 153.3224 192.3249 7 C Isotropic = 140.2558 Anisotropy = 10.5098 XX= 135.0062 YX= 8.2981 ZX= -9.4202 XY= 0.6779 YY= 143.1008 ZY= 5.6862 XZ= -4.5026 YZ= 1.9667 ZZ= 142.6604 Eigenvalues: 128.5584 144.9467 147.2623 8 C Isotropic = -24.8334 Anisotropy = 184.0013 XX= -85.5241 YX= -33.3273 ZX= -16.3355 XY= -32.5488 YY= 79.6675 ZY= 45.3363 XZ= -12.4896 YZ= 39.4951 ZZ= -68.6436 Eigenvalues: -94.4015 -77.9329 97.8341 9 C Isotropic = 137.6092 Anisotropy = 23.6968 XX= 146.9396 YX= 6.0339 ZX= -14.2818 XY= 0.2763 YY= 135.8955 ZY= 3.3509 XZ= -10.0042 YZ= 2.2260 ZZ= 129.9924 Eigenvalues: 122.4987 136.9218 153.4070 10 C Isotropic = 169.7948 Anisotropy = 10.8201 XX= 176.7459 YX= 1.0921 ZX= 0.4676 XY= 2.7985 YY= 162.3751 ZY= -3.7064 XZ= 0.2509 YZ= -3.8904 ZZ= 170.2633 Eigenvalues: 160.6104 171.7658 177.0081 11 C Isotropic = 144.8236 Anisotropy = 42.1978 XX= 122.5966 YX= 1.7621 ZX= 4.4262 XY= -13.4414 YY= 139.9795 ZY= 1.4832 XZ= 10.1865 YZ= 0.4956 ZZ= 171.8948 Eigenvalues: 119.7991 141.7163 172.9554 12 C Isotropic = 103.2654 Anisotropy = 42.1846 XX= 106.3550 YX= -2.5153 ZX= 13.0685 XY= 2.2932 YY= 129.1045 ZY= -12.5883 XZ= 25.5184 YZ= -6.8694 ZZ= 74.3368 Eigenvalues: 64.0891 114.3187 131.3885 13 C Isotropic = 130.8621 Anisotropy = 23.6304 XX= 146.4641 YX= 1.9190 ZX= -1.8712 XY= -4.7973 YY= 124.2658 ZY= 2.5869 XZ= -0.2160 YZ= 2.2989 ZZ= 121.8562 Eigenvalues: 120.3366 125.6340 146.6157 14 C Isotropic = 155.8914 Anisotropy = 30.0460 XX= 169.1255 YX= -1.6552 ZX= -12.8463 XY= -8.6981 YY= 165.0002 ZY= 3.0843 XZ= -9.0594 YZ= 6.5015 ZZ= 133.5484 Eigenvalues: 130.1447 161.6074 175.9220 15 C Isotropic = 67.1859 Anisotropy = 144.8045 XX= 41.3503 YX= -20.2547 ZX= 32.1045 XY= -18.2118 YY= 145.1984 ZY= 57.6066 XZ= 34.4001 YZ= 45.9077 ZZ= 15.0089 Eigenvalues: -24.7048 62.5403 163.7222 16 C Isotropic = 46.6522 Anisotropy = 141.3499 XX= 30.3788 YX= -21.4796 ZX= 26.6274 XY= -23.6963 YY= 114.0700 ZY= 56.5218 XZ= 21.2335 YZ= 64.8339 ZZ= -4.4921 Eigenvalues: -43.0979 42.1691 140.8855 17 C Isotropic = 165.6668 Anisotropy = 21.3899 XX= 152.8494 YX= 2.1347 ZX= 7.6033 XY= 11.6103 YY= 166.8610 ZY= 1.4978 XZ= 3.1277 YZ= 4.2198 ZZ= 177.2901 Eigenvalues: 149.4765 167.5973 179.9267 18 C Isotropic = 159.8744 Anisotropy = 24.4854 XX= 148.1690 YX= 8.3797 ZX= -6.6347 XY= 6.2067 YY= 166.2355 ZY= -8.7304 XZ= -5.1366 YZ= -5.9355 ZZ= 165.2187 Eigenvalues: 145.0208 158.4045 176.1980 19 H Isotropic = 28.4480 Anisotropy = 3.1839 XX= 30.4514 YX= -0.4812 ZX= -0.7586 XY= -0.6381 YY= 25.7696 ZY= -2.1797 XZ= -0.0587 YZ= -2.2922 ZZ= 29.1229 Eigenvalues: 24.5720 30.2012 30.5706 20 C Isotropic = 158.0426 Anisotropy = 35.8520 XX= 145.2556 YX= -17.1735 ZX= 2.2830 XY= -20.0362 YY= 168.5594 ZY= -10.1016 XZ= -2.5159 YZ= -8.5033 ZZ= 160.3130 Eigenvalues: 134.0975 158.0865 181.9440 21 S Isotropic = 381.9544 Anisotropy = 322.1746 XX= 455.9537 YX= 153.6517 ZX= 73.0988 XY= 155.2088 YY= 426.1853 ZY= -21.7404 XZ= -56.0907 YZ= 42.2367 ZZ= 263.7242 Eigenvalues: 263.0498 286.0760 596.7375 22 C Isotropic = 150.3222 Anisotropy = 31.8004 XX= 167.8436 YX= -4.4507 ZX= 8.2782 XY= -2.5938 YY= 158.3739 ZY= -15.5218 XZ= -4.6919 YZ= -23.4111 ZZ= 124.7492 Eigenvalues: 115.8395 163.6047 171.5225 23 C Isotropic = 146.6800 Anisotropy = 34.1304 XX= 154.5450 YX= 13.0348 ZX= 13.2161 XY= 0.3339 YY= 159.9312 ZY= -17.0011 XZ= 34.3081 YZ= -16.7698 ZZ= 125.5637 Eigenvalues: 106.1859 164.4205 169.4335 24 S Isotropic = 327.9345 Anisotropy = 505.7761 XX= 438.8324 YX= -202.5774 ZX= 160.1608 XY= -179.0990 YY= 254.4185 ZY= -115.8920 XZ= 169.2192 YZ= -110.7639 ZZ= 290.5527 Eigenvalues: 133.5438 185.1412 665.1186 25 H Isotropic = 29.1970 Anisotropy = 6.9394 XX= 28.0064 YX= 0.0240 ZX= -1.1528 XY= 1.4451 YY= 33.0988 ZY= -3.4513 XZ= 0.3846 YZ= -0.7502 ZZ= 26.4857 Eigenvalues: 25.8618 27.9058 33.8233 26 H Isotropic = 29.4068 Anisotropy = 3.6001 XX= 30.4033 YX= -0.1336 ZX= 0.0970 XY= 0.6196 YY= 30.3358 ZY= 3.8148 XZ= -1.7721 YZ= 1.1514 ZZ= 27.4815 Eigenvalues: 25.8857 30.5280 31.8069 27 H Isotropic = 29.5805 Anisotropy = 7.5399 XX= 33.3164 YX= 2.3215 ZX= 0.4007 XY= 2.6458 YY= 29.3259 ZY= 0.0371 XZ= 1.5272 YZ= 0.2085 ZZ= 26.0992 Eigenvalues: 25.9568 28.1776 34.6071 28 H Isotropic = 29.5333 Anisotropy = 13.0959 XX= 37.2068 YX= -3.3110 ZX= -0.0953 XY= -3.8882 YY= 25.8680 ZY= -0.1126 XZ= 0.7039 YZ= -0.4580 ZZ= 25.5250 Eigenvalues: 24.7736 25.5624 38.2639 29 H Isotropic = 30.3963 Anisotropy = 8.0231 XX= 28.0012 YX= 2.2662 ZX= 0.4948 XY= 1.0777 YY= 31.2927 ZY= 3.7579 XZ= 1.4805 YZ= 3.6224 ZZ= 31.8951 Eigenvalues: 27.1523 28.2915 35.7451 30 H Isotropic = 30.8350 Anisotropy = 9.0946 XX= 28.4206 YX= -0.2544 ZX= -0.9284 XY= -0.4415 YY= 28.3539 ZY= 2.7802 XZ= -0.8684 YZ= 3.1951 ZZ= 35.7304 Eigenvalues: 27.2949 28.3119 36.8981 31 H Isotropic = 30.8991 Anisotropy = 9.3003 XX= 32.9654 YX= 3.0844 ZX= -2.6739 XY= 2.7781 YY= 29.1808 ZY= -2.5354 XZ= -3.6021 YZ= -2.8797 ZZ= 30.5510 Eigenvalues: 27.0181 28.5798 37.0993 32 H Isotropic = 29.0997 Anisotropy = 9.7039 XX= 30.2650 YX= -4.8629 ZX= -0.7673 XY= -6.7461 YY= 28.1537 ZY= -2.7820 XZ= -0.4493 YZ= -3.8546 ZZ= 28.8803 Eigenvalues: 22.0134 29.7166 35.5689 33 H Isotropic = 30.8523 Anisotropy = 9.7613 XX= 29.6223 YX= -3.6834 ZX= -2.1372 XY= -3.5922 YY= 32.7337 ZY= 4.2186 XZ= -1.3352 YZ= 3.0342 ZZ= 30.2008 Eigenvalues: 26.9846 28.2124 37.3598 34 H Isotropic = 30.1989 Anisotropy = 7.9781 XX= 30.6461 YX= -4.6079 ZX= 0.4396 XY= -4.4059 YY= 29.6086 ZY= -3.8540 XZ= -1.0962 YZ= -2.7414 ZZ= 30.3419 Eigenvalues: 24.3203 30.7587 35.5176 35 H Isotropic = 30.8387 Anisotropy = 9.7301 XX= 37.2318 YX= 1.1994 ZX= -1.0484 XY= -0.6602 YY= 27.7803 ZY= -0.2192 XZ= -0.7709 YZ= -0.3986 ZZ= 27.5039 Eigenvalues: 27.2626 27.9280 37.3254 36 H Isotropic = 30.1236 Anisotropy = 11.4860 XX= 28.2090 YX= 1.1821 ZX= -1.3874 XY= 1.0795 YY= 24.5299 ZY= -0.5680 XZ= -0.7583 YZ= -0.4083 ZZ= 37.6318 Eigenvalues: 24.2077 28.3821 37.7809 37 H Isotropic = 29.7279 Anisotropy = 5.2785 XX= 29.4371 YX= -1.2188 ZX= 0.0777 XY= -1.3313 YY= 31.8031 ZY= -1.6222 XZ= 0.9437 YZ= -2.6510 ZZ= 27.9435 Eigenvalues: 26.9929 28.9438 33.2469 38 H Isotropic = 29.3251 Anisotropy = 5.0400 XX= 28.7423 YX= -1.7834 ZX= 0.1909 XY= -2.0200 YY= 29.7924 ZY= 2.2562 XZ= -0.4742 YZ= 2.6665 ZZ= 29.4405 Eigenvalues: 26.4149 28.8753 32.6851 39 H Isotropic = 29.5497 Anisotropy = 5.9171 XX= 31.0756 YX= 2.3669 ZX= -0.7687 XY= 2.5299 YY= 24.7720 ZY= 0.8464 XZ= -1.5580 YZ= -0.3178 ZZ= 32.8013 Eigenvalues: 23.8880 31.2666 33.4944 40 H Isotropic = 29.0027 Anisotropy = 6.9220 XX= 33.0122 YX= -0.0282 ZX= -0.3546 XY= 2.7858 YY= 27.9739 ZY= 5.2716 XZ= -0.2333 YZ= 4.7040 ZZ= 26.0220 Eigenvalues: 21.8062 31.5845 33.6174 41 H Isotropic = 29.1252 Anisotropy = 5.5485 XX= 32.3548 YX= -1.6233 ZX= -0.3476 XY= -0.9092 YY= 28.1639 ZY= -2.4769 XZ= 1.0251 YZ= -1.0330 ZZ= 26.8569 Eigenvalues: 25.6067 28.9447 32.8242 42 H Isotropic = 26.6383 Anisotropy = 7.2914 XX= 31.4799 YX= 0.4250 ZX= 0.5739 XY= 0.0386 YY= 23.8176 ZY= 1.6173 XZ= -1.2499 YZ= 2.1927 ZZ= 24.6173 Eigenvalues: 22.2542 26.1614 31.4992 43 H Isotropic = 29.4730 Anisotropy = 9.9377 XX= 28.7255 YX= -2.4021 ZX= 0.3330 XY= -2.6306 YY= 34.3841 ZY= -3.4255 XZ= 0.1392 YZ= -2.4861 ZZ= 25.3095 Eigenvalues: 24.3683 27.9526 36.0982 44 H Isotropic = 29.2869 Anisotropy = 7.8800 XX= 34.3150 YX= -0.1749 ZX= -0.5691 XY= 0.1556 YY= 26.3805 ZY= -1.3361 XZ= -1.9702 YZ= -1.4387 ZZ= 27.1653 Eigenvalues: 25.2624 28.0582 34.5403 45 H Isotropic = 30.0275 Anisotropy = 6.3970 XX= 30.1026 YX= -1.2656 ZX= -0.6377 XY= -0.6662 YY= 27.1061 ZY= 2.8006 XZ= -0.8241 YZ= 2.8587 ZZ= 32.8738 Eigenvalues: 25.8569 29.9333 34.2922 46 H Isotropic = 29.4237 Anisotropy = 9.5564 XX= 31.6713 YX= -1.9107 ZX= 3.9268 XY= -2.1154 YY= 26.1933 ZY= -1.5174 XZ= 4.1974 YZ= -1.4297 ZZ= 30.4066 Eigenvalues: 25.5247 26.9518 35.7947 47 H Isotropic = 30.8805 Anisotropy = 8.8437 XX= 29.6152 YX= 0.8760 ZX= 0.4606 XY= 0.7615 YY= 36.3039 ZY= 2.5342 XZ= 1.2743 YZ= 1.1500 ZZ= 26.7223 Eigenvalues: 26.2302 29.6349 36.7763 48 H Isotropic = 30.4105 Anisotropy = 5.1578 XX= 32.5977 YX= -0.1166 ZX= -1.5964 XY= -1.6765 YY= 31.8502 ZY= 1.4814 XZ= -1.8581 YZ= 1.0832 ZZ= 26.7835 Eigenvalues: 26.1280 31.2543 33.8490 49 H Isotropic = 30.4462 Anisotropy = 7.6723 XX= 28.9576 YX= 0.0949 ZX= 1.8112 XY= -1.6044 YY= 31.0439 ZY= -4.8767 XZ= 1.5907 YZ= -2.9259 ZZ= 31.3369 Eigenvalues: 27.0256 28.7518 35.5610 50 H Isotropic = 28.8202 Anisotropy = 10.9159 XX= 31.7724 YX= -0.0096 ZX= -4.4516 XY= -0.4278 YY= 23.7376 ZY= -1.0103 XZ= -4.9459 YZ= -0.9071 ZZ= 30.9507 Eigenvalues: 23.4875 26.8757 36.0975 51 H Isotropic = 28.6589 Anisotropy = 13.2664 XX= 31.7898 YX= 5.3271 ZX= 2.0681 XY= 6.7563 YY= 30.8367 ZY= 0.6362 XZ= 1.4018 YZ= -0.4161 ZZ= 23.3501 Eigenvalues: 22.7458 25.7276 37.5032 52 H Isotropic = 28.4962 Anisotropy = 13.2381 XX= 35.6875 YX= -2.6963 ZX= 1.7665 XY= -4.2753 YY= 26.7673 ZY= -0.7951 XZ= 2.8089 YZ= -1.2049 ZZ= 23.0339 Eigenvalues: 22.5873 25.5797 37.3217 53 H Isotropic = 28.4624 Anisotropy = 11.8252 XX= 26.7680 YX= 2.6292 ZX= 3.8270 XY= 2.9653 YY= 24.8458 ZY= 1.2665 XZ= 4.6029 YZ= 1.8090 ZZ= 33.7735 Eigenvalues: 22.6708 26.3706 36.3459 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 162. 159 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.24D+02 3.54D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 2.06D+01 6.92D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.78D-01 1.02D-01. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 9.70D-04 2.79D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.42D-06 1.58D-04. 88 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.28D-09 2.90D-06. 5 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.09D-12 6.83D-08. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.48D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 891 with 162 vectors. Isotropic polarizability for W= 0.000000 302.25 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.568779D+01 0.288637D+02 0.455386D+01 2 -0.264243D+02 -0.984067D+00 0.765732D+02 3 -0.208323D+02 0.959464D+01 -0.221429D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.970528D+01 0.170396D+02 0.530597D+02 2 -0.437825D+02 -0.716195D+01 0.144057D+03 3 -0.519604D+02 0.758817D+01 -0.254332D+01 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 0.827140D+00 -0.395271D+01 0.420702D+01 2 -0.395271D+01 -0.537398D-01 -0.258637D+01 3 0.420702D+01 -0.258637D+01 0.171603D+01 OR G Eigenvalues: -3.8735 -1.7383 8.1013 Iso= -0.8298 Eigenvectors: (1) 0.757244 0.579131 -0.301974 (2) -0.203519 0.648554 0.733456 (3) 0.620613 -0.493948 0.608978 w= 0.000000 a.u., Optical Rotation Beta= -0.8298 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -91.49 deg. AAT (total): 0.1637 0.9261 1.0264 -1.4313 -0.3854 -0.2738 -1.6308 0.4275 0.2336 -0.2555 -0.1515 0.9654 0.2458 0.2528 -1.1059 -0.1040 0.0881 -0.1608 0.0613 0.0919 -0.2992 -0.1371 -0.0315 0.5566 0.0593 -0.1520 0.0867 0.0301 -0.0397 0.0689 0.0206 0.0124 -0.1242 -0.0109 0.1659 -0.0197 0.0565 0.1978 0.1694 -0.2001 -0.1450 -0.0220 -0.0455 -0.0312 0.0869 0.0338 0.0393 0.0075 0.0634 0.0149 -0.0055 0.0294 -0.0736 -0.0571 0.0568 -0.1500 0.2594 -0.0345 0.0395 -0.0305 -0.0362 -0.0534 -0.2135 -0.0165 -0.0615 -1.5366 0.5424 0.2640 0.0623 1.2584 -0.4585 -0.2164 0.1460 -0.1119 0.1015 0.0830 -0.3324 1.0513 0.0522 -0.0400 0.2128 -0.0587 0.0075 -0.0975 -0.0764 -0.0075 -0.1790 0.0930 -0.0364 -0.0048 -0.0339 -0.0583 0.0145 0.1062 0.0452 0.0594 -0.0910 0.1185 -0.0269 0.0128 0.2096 -0.0077 -0.2302 -0.0873 -0.0824 -0.0461 0.4806 0.0761 -0.0361 0.0287 -0.0756 0.0383 0.1246 -0.2767 -0.0505 -0.0055 -0.0273 -0.0364 -0.0365 -0.1753 0.1857 -0.2350 0.5004 0.1463 -0.0468 0.1667 0.0388 0.0099 0.1228 -0.2512 0.0152 -0.2165 -0.0416 0.2615 -0.0368 -0.0214 -0.0266 0.1289 0.1068 -0.0209 -0.2059 -0.1479 -0.3216 0.0105 -0.0704 0.0388 -0.1915 0.3801 0.0294 0.1585 0.2197 -0.0841 0.0560 -0.0388 -0.1235 0.0539 0.0736 0.0235 -0.0319 0.0197 -0.0660 0.1285 0.0067 -0.2145 -0.1119 0.1175 -0.0247 -0.0354 0.0408 0.0132 0.0366 -0.0446 0.0528 -0.0729 0.0131 0.0144 0.1598 -0.1173 -0.0707 0.0871 0.0371 -0.1029 -0.2351 -0.1196 0.1212 0.1893 0.6378 -0.2682 -0.2097 -0.1231 -0.0153 0.8538 -0.0031 -0.0385 -0.0566 0.1103 0.1475 0.3839 0.2251 -0.0302 -0.7269 0.0930 0.2843 -0.2042 -0.1142 0.0648 -0.2843 0.0361 0.1165 0.2632 -0.1085 0.0106 0.3057 -0.5901 -0.7401 -0.2257 0.0333 -0.1022 -0.1188 0.1770 -0.0809 0.0276 0.0264 -0.0641 0.0818 0.0560 0.1470 -0.1016 -0.2294 0.1056 -0.0157 -0.0510 0.2072 -0.2108 -0.0031 0.0034 -0.0765 0.0340 0.0130 -0.1615 0.0244 -0.0551 -0.0327 -0.0534 -0.0857 0.1320 -0.0102 0.0487 -0.0069 -0.1153 -0.1106 0.0073 0.0122 0.0750 -0.1504 0.0342 -0.0351 -0.0128 0.1533 0.0340 -0.0157 -0.0127 -0.1488 0.0944 -0.0398 0.2742 -0.1409 -0.2482 0.2445 -0.1746 -0.1315 0.0620 -0.2590 -0.0214 0.0723 0.1461 0.0794 -0.1811 0.0197 -0.0429 -0.0119 -0.1000 0.0797 -0.0991 0.0046 0.1999 0.0857 0.1478 0.0008 -0.0884 0.1357 0.1880 0.2972 -0.1691 -0.0533 0.2148 -0.3333 0.0428 0.1417 0.1432 -0.2182 -0.3321 -0.0199 0.0967 0.3334 0.3114 -0.0215 -0.0058 -0.4057 -0.0167 -0.0032 -0.0701 0.0505 -0.2527 0.0317 0.0213 0.0578 -0.0259 -0.0878 -0.0329 -0.0288 0.0901 -0.0802 0.0133 -0.0881 -0.0718 0.1069 0.3517 0.0780 0.1714 -0.1083 0.0343 0.0363 -0.0524 0.0065 -0.2441 0.2045 0.0132 0.1655 0.1514 -0.0033 0.0567 0.1086 0.0134 0.1953 -0.0027 -0.0334 -0.0210 -0.1301 0.1144 -0.0301 0.0832 -0.1374 0.0843 0.1113 0.0535 -0.1444 -0.0318 0.0737 -0.1696 0.0249 0.2359 0.1534 -0.2212 0.0011 0.0097 0.0635 -0.0404 0.0481 0.0278 -0.1892 -0.1018 -0.1990 -0.0808 0.0323 0.0678 0.0122 0.0133 -0.0200 0.0423 0.2121 0.1063 0.0389 0.0191 -0.1343 -0.0990 -0.0881 -0.0565 -0.1624 -0.2061 -0.0864 -0.0598 -0.0664 0.0640 0.2322 0.1527 -0.0063 -0.1021 -0.0125 0.0265 0.2394 -0.1273 0.1959 0.4130 -0.1677 -0.0366 0.0015 0.0753 0.0342 -0.0347 -0.0070 -0.1009 -0.2053 0.0702 -0.0910 0.0155 0.0999 -0.1070 -0.0475 0.2397 0.1145 -0.0784 0.1456 0.1462 0.1090 0.1434 -0.1053 0.0193 -0.2201 0.0301 0.1209 -0.2556 -0.0384 -0.1898 -0.1353 0.1800 0.0163 -0.0905 -0.1714 -0.0178 0.1075 -0.0633 0.3273 -0.2925 -0.0673 -0.1261 0.0282 0.0736 -0.2724 0.0269 0.0420 -0.1562 0.2139 0.0656 -0.0323 0.0833 -0.0863 0.1932 -0.0117 0.0278 0.1266 -0.1700 -0.0888 -0.0476 -0.0065 0.0508 0.2138 -0.0088 -0.0941 -0.1532 0.2020 0.0793 -0.1980 0.1673 -0.0393 -0.3500 0.1428 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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87825 -88.87189 -19.13129 -10.27555 -10.25915 Alpha occ. eigenvalues -- -10.22400 -10.22079 -10.20816 -10.20500 -10.19811 Alpha occ. eigenvalues -- -10.19765 -10.19041 -10.18809 -10.18653 -10.18600 Alpha occ. eigenvalues -- -10.18451 -10.18265 -10.18190 -10.18122 -10.17757 Alpha occ. eigenvalues -- -10.17641 -10.17137 -10.16178 -7.93924 -7.93264 Alpha occ. eigenvalues -- -5.90425 -5.90091 -5.89782 -5.89428 -5.89384 Alpha occ. eigenvalues -- -5.88715 -1.03465 -0.86754 -0.85911 -0.82740 Alpha occ. eigenvalues -- -0.78770 -0.77255 -0.75716 -0.75268 -0.73716 Alpha occ. eigenvalues -- -0.72859 -0.70482 -0.67529 -0.67280 -0.65492 Alpha occ. eigenvalues -- -0.64494 -0.62022 -0.59591 -0.59100 -0.58409 Alpha occ. eigenvalues -- -0.55534 -0.52525 -0.50975 -0.49677 -0.48670 Alpha occ. eigenvalues -- -0.48289 -0.47806 -0.46989 -0.45456 -0.45322 Alpha occ. eigenvalues -- -0.44412 -0.44213 -0.43444 -0.42559 -0.41619 Alpha occ. eigenvalues -- -0.41527 -0.40131 -0.40085 -0.39980 -0.39306 Alpha occ. eigenvalues -- -0.38775 -0.38402 -0.37852 -0.37560 -0.36844 Alpha occ. eigenvalues -- -0.36506 -0.36494 -0.35919 -0.35260 -0.34753 Alpha occ. eigenvalues -- -0.33787 -0.33614 -0.33379 -0.32565 -0.32057 Alpha occ. eigenvalues -- -0.31717 -0.31215 -0.30532 -0.29954 -0.29299 Alpha occ. eigenvalues -- -0.29190 -0.23859 -0.23506 -0.22973 -0.22355 Alpha virt. eigenvalues -- -0.01926 0.00204 0.01477 0.03986 0.06606 Alpha virt. eigenvalues -- 0.07068 0.07482 0.08820 0.09953 0.10622 Alpha virt. eigenvalues -- 0.11009 0.11546 0.12187 0.12917 0.13444 Alpha virt. eigenvalues -- 0.14121 0.14245 0.14488 0.15155 0.15515 Alpha virt. eigenvalues -- 0.15841 0.16290 0.16745 0.17198 0.17499 Alpha virt. eigenvalues -- 0.18156 0.18628 0.18834 0.18946 0.19326 Alpha virt. eigenvalues -- 0.19650 0.20495 0.20827 0.21367 0.21675 Alpha virt. eigenvalues -- 0.21850 0.22602 0.22862 0.23229 0.23695 Alpha virt. eigenvalues -- 0.24226 0.24570 0.25073 0.25474 0.26359 Alpha virt. eigenvalues -- 0.26705 0.27016 0.27770 0.28058 0.29199 Alpha virt. eigenvalues -- 0.30785 0.31502 0.32268 0.33187 0.35191 Alpha virt. eigenvalues -- 0.36216 0.37305 0.37910 0.38267 0.39623 Alpha virt. eigenvalues -- 0.41395 0.41615 0.42431 0.44398 0.45674 Alpha virt. eigenvalues -- 0.46159 0.47925 0.49077 0.50774 0.51417 Alpha virt. eigenvalues -- 0.51673 0.52449 0.53566 0.54275 0.54553 Alpha virt. eigenvalues -- 0.55097 0.55985 0.56884 0.57242 0.58214 Alpha virt. eigenvalues -- 0.58994 0.59406 0.59737 0.60735 0.61608 Alpha virt. eigenvalues -- 0.62513 0.62875 0.63392 0.64314 0.65303 Alpha virt. eigenvalues -- 0.65728 0.66794 0.67251 0.67701 0.67929 Alpha virt. eigenvalues -- 0.68524 0.69322 0.70404 0.71103 0.71626 Alpha virt. eigenvalues -- 0.72429 0.73368 0.73596 0.74540 0.76253 Alpha virt. eigenvalues -- 0.77518 0.78445 0.79278 0.79532 0.80041 Alpha virt. eigenvalues -- 0.80952 0.81243 0.82528 0.82976 0.83422 Alpha virt. eigenvalues -- 0.84296 0.84695 0.84797 0.85210 0.85562 Alpha virt. eigenvalues -- 0.85879 0.86391 0.86559 0.87129 0.87497 Alpha virt. eigenvalues -- 0.87866 0.88023 0.89085 0.89419 0.90215 Alpha virt. eigenvalues -- 0.90831 0.91016 0.91461 0.91890 0.92089 Alpha virt. eigenvalues -- 0.93040 0.93371 0.93762 0.94745 0.94815 Alpha virt. eigenvalues -- 0.95290 0.95922 0.96668 0.97337 0.97787 Alpha virt. eigenvalues -- 0.97922 0.99095 0.99792 1.00162 1.00454 Alpha virt. eigenvalues -- 1.01177 1.01546 1.03018 1.03601 1.04265 Alpha virt. eigenvalues -- 1.05010 1.06523 1.07064 1.08006 1.09635 Alpha virt. eigenvalues -- 1.10319 1.12241 1.12800 1.14215 1.16123 Alpha virt. eigenvalues -- 1.17881 1.20727 1.21550 1.23238 1.23301 Alpha virt. eigenvalues -- 1.27041 1.27164 1.29837 1.31169 1.32431 Alpha virt. eigenvalues -- 1.34008 1.35252 1.38350 1.40387 1.41322 Alpha virt. eigenvalues -- 1.41789 1.43717 1.45003 1.46930 1.48084 Alpha virt. eigenvalues -- 1.49290 1.49952 1.51584 1.52201 1.54366 Alpha virt. eigenvalues -- 1.55799 1.56058 1.57851 1.59626 1.61191 Alpha virt. eigenvalues -- 1.62278 1.63497 1.65244 1.65621 1.66659 Alpha virt. eigenvalues -- 1.68789 1.69457 1.70779 1.71825 1.72450 Alpha virt. eigenvalues -- 1.72928 1.74324 1.75857 1.76388 1.76995 Alpha virt. eigenvalues -- 1.77299 1.78723 1.80841 1.81780 1.82050 Alpha virt. eigenvalues -- 1.82636 1.84047 1.84644 1.85870 1.86950 Alpha virt. eigenvalues -- 1.87094 1.87454 1.88087 1.88895 1.89911 Alpha virt. eigenvalues -- 1.90185 1.91453 1.92143 1.93449 1.94008 Alpha virt. eigenvalues -- 1.94819 1.95433 1.96726 1.96920 1.97365 Alpha virt. eigenvalues -- 1.99022 1.99662 2.01091 2.01578 2.02520 Alpha virt. eigenvalues -- 2.03906 2.04799 2.05431 2.05778 2.06027 Alpha virt. eigenvalues -- 2.06755 2.07106 2.07873 2.08763 2.09288 Alpha virt. eigenvalues -- 2.09951 2.11627 2.12414 2.12870 2.13475 Alpha virt. eigenvalues -- 2.14108 2.14426 2.15469 2.16057 2.17060 Alpha virt. eigenvalues -- 2.17842 2.18057 2.19654 2.21597 2.22403 Alpha virt. eigenvalues -- 2.22890 2.23423 2.24431 2.25607 2.25961 Alpha virt. eigenvalues -- 2.26692 2.27857 2.28479 2.29455 2.30660 Alpha virt. eigenvalues -- 2.30981 2.32208 2.32982 2.33961 2.35040 Alpha virt. eigenvalues -- 2.36728 2.37585 2.38666 2.40101 2.40717 Alpha virt. eigenvalues -- 2.41000 2.41777 2.42087 2.43458 2.43944 Alpha virt. eigenvalues -- 2.46517 2.46729 2.47187 2.49005 2.49118 Alpha virt. eigenvalues -- 2.49733 2.49926 2.50332 2.51787 2.52552 Alpha virt. eigenvalues -- 2.53712 2.54776 2.56042 2.56795 2.58706 Alpha virt. eigenvalues -- 2.59610 2.60867 2.61401 2.62084 2.63891 Alpha virt. eigenvalues -- 2.64438 2.66275 2.66424 2.68086 2.68331 Alpha virt. eigenvalues -- 2.68765 2.69590 2.70957 2.71337 2.72946 Alpha virt. eigenvalues -- 2.73362 2.74154 2.74725 2.75737 2.76366 Alpha virt. eigenvalues -- 2.76700 2.77848 2.79532 2.79946 2.80966 Alpha virt. eigenvalues -- 2.81385 2.82513 2.83123 2.84216 2.85389 Alpha virt. eigenvalues -- 2.85716 2.86771 2.87536 2.88333 2.88721 Alpha virt. eigenvalues -- 2.89941 2.90586 2.92448 2.92789 2.94510 Alpha virt. eigenvalues -- 2.96104 2.96789 2.98162 3.00188 3.02098 Alpha virt. eigenvalues -- 3.03695 3.05018 3.08283 3.10314 3.14046 Alpha virt. eigenvalues -- 3.21368 3.22626 3.24401 3.25743 3.26564 Alpha virt. eigenvalues -- 3.28853 3.30395 3.33234 3.33831 3.35028 Alpha virt. eigenvalues -- 3.37397 3.39294 3.39673 3.43276 3.43919 Alpha virt. eigenvalues -- 3.44178 3.44794 3.45330 3.46066 3.46377 Alpha virt. eigenvalues -- 3.47179 3.49117 3.49767 3.50398 3.51667 Alpha virt. eigenvalues -- 3.54288 3.55591 3.56128 3.57778 3.59281 Alpha virt. eigenvalues -- 3.93336 4.00651 4.14518 4.21715 4.27244 Alpha virt. eigenvalues -- 4.35019 4.37359 4.40204 4.43563 4.49515 Alpha virt. eigenvalues -- 4.52792 4.56026 4.57425 4.59404 4.63053 Alpha virt. eigenvalues -- 4.68816 4.72392 4.74003 4.77855 4.81803 Alpha virt. eigenvalues -- 4.87827 4.91098 4.99263 Condensed to atoms (all electrons): Mulliken charges: 1 1 O -0.506265 2 C -0.257334 3 C -0.049199 4 C -0.189994 5 C -0.342963 6 C -0.314947 7 C 0.000476 8 C 0.441301 9 C -0.005462 10 C -0.204827 11 C -0.153160 12 C -0.291290 13 C -0.041480 14 C -0.235013 15 C -0.164042 16 C 0.122071 17 C -0.236054 18 C -0.203929 19 H 0.125253 20 C -0.328351 21 S 0.087872 22 C -0.341839 23 C -0.329011 24 S 0.056456 25 H 0.124682 26 H 0.114592 27 H 0.093495 28 H 0.100124 29 H 0.103270 30 H 0.099105 31 H 0.094214 32 H 0.132783 33 H 0.106529 34 H 0.103865 35 H 0.103357 36 H 0.105619 37 H 0.108144 38 H 0.121484 39 H 0.111026 40 H 0.132478 41 H 0.108226 42 H 0.100037 43 H 0.114065 44 H 0.104574 45 H 0.104211 46 H 0.103845 47 H 0.107231 48 H 0.114934 49 H 0.130691 50 H 0.153893 51 H 0.157778 52 H 0.153700 53 H 0.153780 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.506265 2 C -0.018060 3 C 0.044296 4 C 0.013401 5 C -0.016860 6 C -0.001197 7 C 0.000476 8 C 0.441301 9 C -0.005462 10 C 0.008937 11 C 0.079349 12 C -0.291290 13 C 0.083773 14 C 0.005692 15 C -0.064006 16 C 0.122071 17 C -0.017415 18 C 0.004126 20 C 0.024505 21 S 0.087872 22 C -0.030168 23 C -0.021530 24 S 0.056456 APT charges: 1 1 O -0.896805 2 C -0.116371 3 C 0.155781 4 C 0.061630 5 C 0.011411 6 C 0.086208 7 C 0.133579 8 C 0.982948 9 C -0.092565 10 C 0.129478 11 C -0.000365 12 C 0.411222 13 C 0.058458 14 C 0.039010 15 C -0.089737 16 C 0.010707 17 C 0.063475 18 C 0.065349 19 H -0.000782 20 C 0.031535 21 S -0.256634 22 C 0.144476 23 C 0.151597 24 S -0.312443 25 H -0.034466 26 H -0.010464 27 H -0.088750 28 H -0.018953 29 H -0.050009 30 H -0.034900 31 H -0.037257 32 H 0.066762 33 H -0.037271 34 H -0.015662 35 H -0.052864 36 H -0.068998 37 H -0.031986 38 H -0.025183 39 H -0.031111 40 H -0.023896 41 H -0.008535 42 H 0.018523 43 H -0.053248 44 H -0.020925 45 H -0.035812 46 H -0.058198 47 H -0.030898 48 H -0.000762 49 H 0.016521 50 H -0.040488 51 H 0.003536 52 H -0.023231 53 H -0.042639 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.896805 2 C -0.161302 3 C 0.067032 4 C -0.007332 5 C 0.006017 6 C -0.019589 7 C 0.133579 8 C 0.982948 9 C -0.092565 10 C 0.028494 11 C -0.056659 12 C 0.411222 13 C 0.057675 14 C 0.006579 15 C -0.071214 16 C 0.010707 17 C -0.010698 18 C -0.028662 20 C 0.016396 21 S -0.256634 22 C 0.107524 23 C 0.085727 24 S -0.312443 Electronic spatial extent (au): = 8368.8300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2832 Y= -1.1632 Z= 3.9852 Tot= 4.1611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.1152 YY= -160.9365 ZZ= -156.7164 XY= 4.3840 XZ= 4.5191 YZ= 6.1547 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.1408 YY= -10.6804 ZZ= -6.4604 XY= 4.3840 XZ= 4.5191 YZ= 6.1547 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -87.6861 YYY= 9.1558 ZZZ= 8.9671 XYY= 8.3551 XXY= -25.9866 XXZ= -4.0763 XZZ= -10.0777 YZZ= -6.5156 YYZ= 12.1128 XYZ= -0.7087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7411.5904 YYYY= -1744.7024 ZZZZ= -1455.7617 XXXY= 193.8491 XXXZ= 119.9944 YYYX= 28.8221 YYYZ= 11.6259 ZZZX= 6.2332 ZZZY= 17.1090 XXYY= -1659.5246 XXZZ= -1595.4681 YYZZ= -549.1189 XXYZ= 8.9599 YYXZ= 22.1701 ZZXY= -8.6189 N-N= 2.529666668710D+03 E-N=-8.934195568080D+03 KE= 1.640922518412D+03 Exact polarizability: 366.033 0.841 275.536 16.294 -2.346 265.168 Approx polarizability: 394.727 -1.273 345.357 25.389 -7.480 334.812 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 --- -0.0018 -0.0001 0.0009 1.8062 3.7702 14.9621 Low frequencies --- 60.4814 68.4078 82.9189 Diagonal vibrational polarizability: 20.5444710 23.4136279 40.3761849 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), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 60.3193 68.3940 82.9039 Red. masses -- 3.8723 4.4339 4.6848 Frc consts -- 0.0083 0.0122 0.0190 IR Inten -- 1.8787 2.0406 3.0840 Dip. str. -- 124.2556 119.0274 148.4026 Rot. str. -- 1.6842 0.3146 4.7434 E-M angle -- 76.4333 86.5163 76.8781 Atom AN X Y Z X Y Z X Y Z 1 8 0.08 0.07 0.02 0.03 0.07 0.07 0.02 0.02 -0.05 2 6 0.02 -0.02 0.06 0.02 -0.04 0.07 0.02 0.00 -0.05 3 6 -0.01 -0.05 0.07 0.02 -0.06 -0.01 -0.02 -0.02 0.02 4 6 -0.01 0.03 -0.04 -0.01 0.01 0.04 0.03 0.08 -0.04 5 6 0.09 0.05 0.06 -0.04 0.05 -0.02 0.07 -0.05 0.04 6 6 -0.02 -0.05 0.05 -0.03 -0.03 -0.11 -0.05 -0.09 0.09 7 6 0.01 -0.01 0.03 -0.02 -0.01 -0.05 -0.01 -0.04 0.04 8 6 0.03 0.03 0.01 0.02 0.02 0.06 0.01 0.03 -0.05 9 6 0.01 0.04 -0.03 0.00 0.03 0.04 0.01 0.05 -0.05 10 6 0.00 0.01 -0.06 -0.07 0.09 0.04 0.11 -0.01 -0.02 11 6 0.01 0.04 -0.05 -0.04 0.14 0.00 0.07 -0.03 0.05 12 6 0.01 0.02 -0.04 -0.01 0.04 0.03 0.01 0.01 0.04 13 6 0.00 0.05 -0.06 0.00 0.04 0.03 -0.02 0.05 -0.03 14 6 -0.01 0.05 -0.13 -0.02 0.04 0.02 -0.03 0.05 -0.11 15 6 0.01 0.06 -0.08 -0.03 0.04 -0.02 -0.01 0.04 -0.06 16 6 -0.02 0.01 -0.04 -0.02 -0.01 -0.05 -0.04 0.01 -0.01 17 6 -0.09 -0.04 -0.05 0.00 -0.07 -0.07 -0.12 0.03 0.00 18 6 -0.07 -0.09 0.02 0.02 -0.10 -0.04 -0.09 -0.01 0.02 19 1 -0.01 0.09 -0.05 0.00 0.05 0.04 -0.08 0.08 -0.02 20 6 0.01 0.03 -0.05 0.01 0.04 0.04 0.00 0.04 -0.06 21 16 0.04 -0.01 0.02 0.03 -0.01 0.17 0.05 -0.01 0.01 22 6 0.03 -0.05 0.20 0.02 -0.04 -0.07 0.03 -0.09 -0.13 23 6 -0.11 -0.07 0.19 0.11 -0.14 -0.20 0.08 -0.07 -0.11 24 16 -0.03 -0.05 -0.07 -0.02 -0.04 -0.08 -0.10 0.02 0.20 25 1 0.06 -0.02 0.09 0.03 0.00 0.11 0.05 -0.04 -0.08 26 1 0.00 -0.04 0.06 0.03 -0.09 0.10 0.02 0.06 -0.07 27 1 0.00 -0.07 0.12 0.02 -0.07 0.00 -0.01 -0.05 0.05 28 1 0.00 0.04 -0.03 -0.04 -0.07 0.02 0.07 0.17 -0.02 29 1 -0.03 0.03 -0.03 0.07 0.00 0.04 -0.06 0.09 -0.05 30 1 0.10 0.08 0.03 -0.07 0.08 -0.05 0.08 -0.05 0.04 31 1 0.10 0.03 0.12 -0.03 0.04 -0.02 0.09 -0.08 0.07 32 1 0.11 0.07 0.05 -0.03 0.07 0.02 0.10 -0.03 0.00 33 1 0.00 -0.01 0.01 -0.06 0.01 -0.14 -0.04 -0.08 0.09 34 1 -0.08 -0.09 0.02 -0.02 -0.07 -0.14 -0.12 -0.10 0.09 35 1 0.00 -0.07 0.11 -0.02 -0.04 -0.11 -0.02 -0.13 0.15 36 1 0.01 -0.02 -0.05 -0.08 0.12 0.04 0.16 -0.07 -0.01 37 1 0.00 0.02 -0.09 -0.13 0.07 0.06 0.16 0.01 -0.08 38 1 0.03 0.05 -0.06 0.01 0.16 -0.05 0.07 -0.04 0.09 39 1 0.00 0.06 -0.04 -0.09 0.20 0.01 0.10 -0.06 0.06 40 1 0.00 0.10 -0.17 -0.04 0.04 0.03 -0.02 0.11 -0.16 41 1 -0.03 0.00 -0.15 0.01 0.04 0.02 -0.06 -0.01 -0.14 42 1 0.05 0.09 -0.07 -0.06 0.07 -0.01 0.04 0.03 -0.06 43 1 -0.13 -0.06 -0.06 -0.01 -0.08 -0.11 -0.17 0.00 0.03 44 1 -0.11 -0.02 -0.09 0.01 -0.07 -0.05 -0.14 0.08 -0.04 45 1 -0.08 -0.11 0.03 0.04 -0.12 -0.01 -0.07 0.01 0.01 46 1 -0.09 -0.13 0.03 0.02 -0.13 -0.06 -0.11 -0.05 0.03 47 1 -0.01 0.04 -0.02 0.01 0.03 0.05 -0.01 0.05 -0.06 48 1 -0.02 0.02 -0.09 0.00 0.05 0.02 0.00 0.04 -0.06 49 1 0.05 0.04 -0.06 0.04 0.04 0.03 0.00 0.03 -0.06 50 1 0.14 -0.03 0.23 -0.10 0.06 -0.13 -0.08 -0.12 -0.15 51 1 0.01 -0.06 0.29 0.08 -0.09 -0.05 0.11 -0.11 -0.21 52 1 -0.09 -0.06 0.33 0.06 -0.17 -0.40 0.02 -0.15 -0.26 53 1 -0.27 -0.09 0.19 0.29 -0.23 -0.16 0.29 -0.03 -0.11 4 5 6 A A A Frequencies -- 121.3941 151.0187 154.3810 Red. masses -- 4.4907 4.4692 3.0959 Frc consts -- 0.0390 0.0601 0.0435 IR Inten -- 1.2040 0.6130 1.5826 Dip. str. -- 39.5660 16.1927 40.8975 Rot. str. -- -1.0009 -0.2272 0.9885 E-M angle -- 95.3182 93.0558 81.2887 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.09 -0.06 -0.11 0.07 0.01 0.07 0.03 0.04 2 6 -0.06 0.02 -0.01 0.02 0.07 -0.10 0.01 0.00 0.09 3 6 -0.06 0.03 0.05 -0.04 0.03 -0.04 0.03 0.00 0.02 4 6 0.04 -0.09 -0.05 0.03 -0.05 0.06 -0.04 0.13 0.02 5 6 0.10 0.13 0.06 -0.04 -0.09 -0.03 -0.04 0.08 0.02 6 6 0.06 0.12 0.07 -0.11 -0.08 0.06 -0.10 -0.05 -0.08 7 6 0.03 0.07 0.03 -0.06 -0.02 0.00 -0.04 0.03 -0.01 8 6 -0.02 -0.05 -0.05 -0.03 0.05 0.00 0.03 0.01 0.04 9 6 0.01 -0.08 -0.05 0.03 -0.01 0.07 0.00 0.00 -0.02 10 6 0.04 -0.07 -0.04 0.04 -0.10 -0.01 0.06 0.01 0.01 11 6 0.04 0.02 0.01 0.03 -0.05 0.01 0.03 -0.08 0.03 12 6 0.00 -0.02 0.02 0.04 -0.01 0.01 0.02 -0.06 0.02 13 6 -0.01 -0.06 -0.04 0.03 0.02 0.02 0.02 -0.07 0.02 14 6 0.01 -0.06 -0.10 -0.03 0.01 -0.09 0.00 -0.07 -0.01 15 6 0.03 -0.01 -0.08 -0.03 0.00 -0.06 -0.02 -0.03 -0.02 16 6 0.02 0.01 -0.06 -0.07 0.03 0.00 -0.04 0.05 0.00 17 6 -0.02 -0.03 -0.06 -0.13 0.10 0.02 -0.07 0.08 0.01 18 6 -0.10 -0.01 0.01 -0.10 0.10 -0.01 0.05 -0.02 0.00 19 1 -0.04 -0.05 -0.03 0.03 0.09 0.05 0.01 -0.08 0.01 20 6 0.03 -0.06 -0.02 0.01 0.00 0.18 -0.06 -0.04 -0.16 21 16 -0.11 -0.01 0.15 0.04 -0.02 0.04 -0.04 -0.04 0.01 22 6 -0.08 0.12 0.03 0.06 0.04 0.03 -0.02 0.05 -0.01 23 6 0.05 0.05 -0.06 0.08 0.00 -0.02 0.04 0.05 -0.01 24 16 0.05 0.02 0.01 0.14 -0.03 -0.10 0.09 -0.02 0.00 25 1 -0.04 0.01 -0.01 0.02 -0.01 -0.20 0.00 0.05 0.14 26 1 -0.11 0.04 -0.03 0.08 0.16 -0.13 -0.01 -0.06 0.11 27 1 -0.07 0.04 0.12 -0.02 0.00 -0.04 0.03 0.00 -0.01 28 1 0.03 -0.11 -0.09 0.04 -0.01 0.07 0.03 0.31 0.14 29 1 0.07 -0.10 -0.04 -0.03 -0.07 0.09 -0.24 0.19 -0.05 30 1 0.25 0.16 0.02 -0.08 -0.13 0.01 -0.11 0.12 -0.02 31 1 0.07 0.23 0.18 -0.03 -0.13 -0.07 -0.01 0.03 0.01 32 1 0.05 0.07 0.01 -0.03 -0.08 -0.05 0.00 0.14 0.07 33 1 0.15 0.14 0.06 -0.16 -0.14 0.11 -0.14 0.03 -0.16 34 1 0.04 0.10 0.06 -0.14 -0.01 0.10 -0.15 -0.15 -0.14 35 1 0.03 0.17 0.14 -0.07 -0.14 0.01 -0.05 -0.11 -0.02 36 1 0.09 -0.11 -0.02 0.04 -0.19 0.00 0.06 -0.04 0.02 37 1 -0.01 -0.08 -0.10 0.04 -0.09 -0.09 0.16 0.04 -0.02 38 1 0.12 0.05 0.01 0.04 -0.05 0.05 -0.02 -0.09 0.04 39 1 0.00 0.09 0.03 0.03 -0.06 0.00 0.08 -0.12 0.04 40 1 0.01 -0.03 -0.14 -0.05 0.10 -0.15 -0.02 -0.05 -0.01 41 1 0.00 -0.11 -0.13 -0.06 -0.08 -0.14 0.01 -0.09 -0.02 42 1 0.04 0.01 -0.07 0.01 -0.03 -0.07 -0.03 -0.04 -0.03 43 1 0.03 -0.01 -0.09 -0.17 0.09 0.08 -0.19 0.02 0.04 44 1 -0.03 -0.11 -0.10 -0.15 0.15 -0.01 -0.08 0.21 0.01 45 1 -0.16 -0.05 0.00 -0.09 0.15 -0.04 0.15 -0.02 0.06 46 1 -0.10 0.02 0.06 -0.12 0.07 0.03 0.05 -0.10 -0.09 47 1 0.06 -0.08 -0.04 0.03 -0.03 0.21 -0.12 0.02 -0.19 48 1 0.05 -0.03 0.00 0.04 -0.03 0.22 -0.09 -0.04 -0.20 49 1 0.02 -0.05 -0.02 -0.03 0.07 0.21 -0.03 -0.13 -0.19 50 1 -0.11 0.22 0.00 0.08 0.09 0.03 -0.02 0.06 -0.01 51 1 -0.12 0.13 0.07 0.02 0.05 0.07 -0.06 0.07 -0.01 52 1 0.06 0.10 -0.20 0.10 0.04 -0.03 0.06 0.09 -0.02 53 1 0.15 -0.03 -0.03 0.06 -0.04 0.00 0.03 0.05 -0.01 7 8 9 A A A Frequencies -- 165.7489 178.3223 194.3611 Red. masses -- 4.5686 5.2227 3.8824 Frc consts -- 0.0740 0.0978 0.0864 IR Inten -- 1.4913 4.2526 0.6270 Dip. str. -- 35.8945 95.1391 12.8687 Rot. str. -- -6.0006 6.1151 -3.2597 E-M angle -- 103.6090 78.4588 120.6880 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 0.29 0.00 0.07 0.25 0.04 -0.09 0.06 0.03 2 6 -0.03 -0.02 -0.04 0.06 0.01 0.03 0.03 -0.03 -0.08 3 6 -0.09 -0.06 0.03 0.10 0.04 -0.02 0.05 -0.02 -0.06 4 6 0.07 0.04 -0.08 0.04 -0.12 -0.08 -0.07 0.09 0.07 5 6 -0.09 -0.04 0.02 0.00 -0.10 -0.02 0.24 -0.05 -0.02 6 6 0.06 0.07 0.03 -0.01 -0.08 0.01 0.09 -0.08 0.08 7 6 -0.02 -0.04 0.02 0.04 -0.01 0.02 0.11 -0.05 -0.04 8 6 -0.04 0.12 -0.05 0.05 0.07 -0.01 -0.04 0.02 0.01 9 6 -0.03 0.03 -0.06 0.01 -0.03 -0.06 -0.05 0.04 0.05 10 6 0.08 0.08 0.01 0.03 -0.13 -0.11 -0.05 0.06 0.07 11 6 0.05 -0.03 0.02 0.03 -0.02 -0.05 -0.06 -0.05 0.04 12 6 0.03 -0.03 0.01 -0.04 -0.01 -0.05 -0.03 -0.04 0.04 13 6 0.02 -0.03 -0.01 -0.02 -0.01 -0.07 -0.01 0.00 0.06 14 6 0.02 -0.03 0.07 0.00 0.00 -0.04 0.05 0.04 0.01 15 6 0.00 -0.03 0.04 0.04 0.04 0.06 0.04 0.07 -0.05 16 6 0.01 -0.11 0.01 0.03 0.05 0.09 0.07 0.00 -0.08 17 6 0.03 -0.17 -0.01 0.09 0.08 0.09 0.02 0.01 -0.08 18 6 -0.11 -0.08 0.02 0.15 0.07 0.02 0.04 -0.01 -0.07 19 1 0.01 -0.09 -0.03 -0.02 -0.01 -0.08 -0.03 0.02 0.06 20 6 -0.13 -0.02 -0.05 0.00 -0.03 0.02 -0.10 0.01 0.03 21 16 0.01 -0.01 -0.01 -0.12 -0.02 0.07 -0.08 -0.03 0.01 22 6 0.02 0.03 0.00 -0.12 0.04 0.03 -0.07 0.02 -0.03 23 6 0.05 0.03 0.00 -0.06 -0.02 -0.06 -0.03 0.04 -0.01 24 16 0.07 0.00 0.01 -0.09 -0.01 0.00 0.02 -0.03 -0.01 25 1 0.05 -0.07 -0.05 0.04 0.06 0.08 0.01 -0.06 -0.14 26 1 -0.02 0.03 -0.06 0.04 -0.04 0.05 0.10 0.01 -0.08 27 1 -0.09 -0.07 0.08 0.10 0.05 -0.08 0.04 0.01 -0.05 28 1 0.05 -0.02 -0.17 0.04 -0.13 -0.13 -0.05 0.13 0.11 29 1 0.18 0.04 -0.09 0.05 -0.16 -0.03 -0.12 0.11 0.04 30 1 -0.03 -0.06 0.03 -0.19 -0.14 0.03 0.29 -0.03 -0.04 31 1 -0.15 0.05 0.01 0.06 -0.25 -0.14 0.25 -0.05 0.06 32 1 -0.16 -0.12 0.02 0.09 0.00 0.02 0.24 -0.04 -0.07 33 1 0.09 0.01 0.09 -0.08 -0.10 0.04 0.24 0.02 -0.01 34 1 0.16 0.15 0.07 0.00 -0.05 0.03 -0.08 -0.19 0.02 35 1 0.00 0.15 -0.06 0.02 -0.13 -0.04 0.11 -0.07 0.32 36 1 0.08 0.17 0.00 0.08 -0.21 -0.10 -0.08 0.08 0.06 37 1 0.10 0.07 0.11 -0.02 -0.13 -0.19 0.01 0.07 0.10 38 1 -0.04 -0.06 0.02 0.11 0.00 -0.01 -0.15 -0.07 0.04 39 1 0.11 -0.10 0.03 -0.01 0.04 -0.03 -0.01 -0.11 0.04 40 1 0.01 -0.08 0.11 0.06 -0.01 -0.08 0.04 0.02 0.04 41 1 0.03 0.03 0.10 -0.04 -0.01 -0.04 0.10 0.04 0.01 42 1 -0.03 0.02 0.06 0.08 0.02 0.06 0.01 0.08 -0.04 43 1 0.14 -0.12 -0.05 0.08 0.07 0.08 -0.03 -0.01 -0.04 44 1 0.03 -0.29 -0.02 0.11 0.09 0.14 0.01 0.07 -0.10 45 1 -0.21 -0.12 -0.01 0.20 0.11 0.03 0.04 -0.01 -0.07 46 1 -0.10 0.00 0.09 0.16 0.06 -0.01 0.03 -0.02 -0.06 47 1 -0.16 0.03 -0.09 -0.02 -0.05 0.07 -0.14 0.04 0.03 48 1 -0.10 -0.07 -0.01 -0.01 -0.07 0.00 -0.10 -0.03 0.03 49 1 -0.19 -0.05 -0.04 0.01 0.02 0.03 -0.11 -0.01 0.03 50 1 0.03 0.04 0.00 -0.11 0.12 0.01 -0.08 0.01 -0.03 51 1 -0.01 0.04 0.01 -0.13 0.03 0.08 -0.08 0.04 -0.05 52 1 0.06 0.05 0.00 -0.06 -0.01 -0.15 -0.01 0.07 0.01 53 1 0.04 0.03 0.00 0.01 -0.09 -0.03 -0.06 0.05 -0.02 10 11 12 A A A Frequencies -- 203.4849 221.6944 238.4759 Red. masses -- 1.6270 1.4918 3.1360 Frc consts -- 0.0397 0.0432 0.1051 IR Inten -- 1.0350 1.0799 1.8963 Dip. str. -- 20.2924 19.4326 31.7229 Rot. str. -- -8.7197 -2.2438 5.8996 E-M angle -- 128.7465 100.8255 70.7280 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.02 -0.02 -0.03 0.02 -0.04 0.13 0.02 0.02 2 6 0.03 0.00 -0.05 -0.02 -0.01 -0.02 0.04 0.06 0.05 3 6 0.03 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.03 0.00 4 6 0.03 -0.02 -0.02 0.07 -0.05 -0.05 0.07 -0.01 0.00 5 6 0.06 0.11 0.06 0.02 0.07 0.04 -0.02 -0.06 -0.06 6 6 -0.07 -0.10 -0.05 -0.05 -0.04 0.00 -0.02 0.06 0.06 7 6 0.00 0.01 0.01 -0.01 0.01 0.02 -0.02 0.04 -0.01 8 6 0.01 -0.01 -0.03 -0.02 -0.01 -0.05 0.08 0.02 0.02 9 6 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.06 -0.02 0.00 10 6 0.00 0.04 0.02 0.01 0.05 0.02 -0.01 0.13 0.08 11 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.02 0.01 12 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 13 6 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.01 14 6 0.00 -0.01 0.04 -0.01 -0.01 0.04 -0.01 -0.01 -0.01 15 6 -0.01 0.01 0.02 -0.02 0.00 0.02 -0.03 0.01 -0.05 16 6 -0.01 0.03 0.01 -0.02 0.02 0.02 -0.03 0.04 -0.04 17 6 0.02 0.01 0.01 -0.01 0.02 0.02 -0.05 0.02 -0.06 18 6 -0.01 0.02 0.02 0.03 0.00 0.01 -0.08 0.02 -0.01 19 1 0.00 -0.03 0.00 -0.01 -0.04 -0.02 0.00 0.00 0.01 20 6 0.01 -0.01 0.02 0.02 -0.01 0.04 0.12 0.01 0.04 21 16 -0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.07 -0.06 -0.01 22 6 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.08 -0.07 -0.10 23 6 -0.02 0.00 0.00 0.00 0.00 0.01 -0.07 0.04 0.03 24 16 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.02 -0.06 0.02 25 1 0.04 -0.04 -0.10 -0.01 0.00 -0.01 0.04 0.08 0.07 26 1 0.04 0.06 -0.07 -0.06 -0.01 -0.03 0.03 0.03 0.06 27 1 0.03 -0.01 0.01 -0.02 0.02 0.00 0.02 -0.02 0.04 28 1 0.01 -0.08 -0.05 0.03 -0.15 -0.12 0.01 -0.13 -0.04 29 1 0.11 -0.02 -0.02 0.21 -0.06 -0.04 0.23 0.00 -0.02 30 1 0.37 0.16 -0.01 -0.16 0.12 0.00 -0.17 -0.13 0.01 31 1 -0.04 0.34 0.26 0.11 -0.10 0.03 0.04 -0.20 -0.18 32 1 -0.07 -0.05 -0.01 0.13 0.21 0.12 0.06 0.02 -0.07 33 1 -0.36 -0.30 0.13 0.14 0.25 -0.27 -0.03 -0.05 0.15 34 1 0.08 0.13 0.08 -0.30 -0.39 -0.20 0.03 0.19 0.13 35 1 -0.02 -0.23 -0.41 -0.02 -0.03 0.44 -0.03 0.07 -0.06 36 1 -0.01 0.10 0.01 0.01 0.15 0.01 -0.04 0.29 0.05 37 1 -0.02 0.02 0.08 -0.02 0.03 0.12 -0.02 0.10 0.24 38 1 -0.03 0.00 -0.01 -0.01 0.01 -0.02 -0.05 0.02 -0.06 39 1 0.01 -0.01 0.01 0.03 0.01 0.02 0.02 0.01 0.04 40 1 0.00 -0.04 0.07 -0.01 -0.05 0.08 -0.04 -0.02 0.01 41 1 0.02 0.02 0.06 0.01 0.04 0.07 0.01 0.00 0.00 42 1 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.06 0.02 -0.05 43 1 0.05 0.02 -0.03 -0.04 0.00 0.02 -0.01 0.03 -0.08 44 1 0.02 -0.03 0.01 0.00 0.03 0.03 -0.05 -0.03 -0.07 45 1 -0.04 0.03 -0.01 0.08 -0.02 0.05 -0.13 0.02 -0.05 46 1 -0.02 0.03 0.06 0.05 -0.03 -0.06 -0.11 0.02 0.06 47 1 0.03 -0.02 0.00 0.05 -0.03 0.01 0.16 -0.03 0.02 48 1 0.03 -0.01 0.05 0.05 -0.01 0.11 0.14 0.04 0.06 49 1 -0.02 -0.01 0.02 -0.05 0.01 0.06 0.10 0.03 0.04 50 1 -0.02 -0.03 -0.01 0.00 -0.03 -0.01 -0.16 -0.20 -0.09 51 1 -0.01 -0.01 -0.03 0.01 -0.01 -0.03 -0.03 -0.04 -0.25 52 1 -0.01 0.00 0.02 0.00 0.00 0.03 -0.03 0.07 0.17 53 1 -0.03 0.02 0.00 -0.02 0.02 0.00 -0.17 0.15 -0.01 13 14 15 A A A Frequencies -- 247.1434 257.3708 264.3166 Red. masses -- 4.0740 2.1376 2.3294 Frc consts -- 0.1466 0.0834 0.0959 IR Inten -- 3.8106 0.8332 1.9878 Dip. str. -- 61.5111 12.9155 30.0017 Rot. str. -- -2.9594 1.5652 -1.9554 E-M angle -- 96.4701 78.3938 100.4734 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 -0.09 -0.05 0.01 -0.08 -0.04 -0.04 0.03 0.00 2 6 0.02 -0.03 -0.05 -0.08 0.00 0.06 -0.01 -0.03 -0.02 3 6 0.00 -0.05 0.03 -0.02 0.03 0.02 0.01 -0.01 0.00 4 6 0.05 0.11 0.01 -0.01 -0.02 -0.06 -0.04 -0.02 -0.01 5 6 -0.08 0.05 0.06 0.04 -0.03 -0.02 -0.01 0.01 0.02 6 6 0.05 0.04 -0.07 -0.06 -0.06 0.01 0.01 -0.01 -0.02 7 6 0.00 -0.03 0.03 0.01 0.03 0.01 0.01 -0.01 0.01 8 6 0.00 0.00 -0.03 -0.05 0.00 -0.02 -0.02 -0.01 -0.02 9 6 0.01 0.12 0.02 -0.06 0.04 -0.03 -0.02 -0.01 -0.01 10 6 0.15 -0.03 -0.05 0.01 -0.02 -0.01 -0.03 -0.07 -0.04 11 6 0.08 -0.07 0.02 0.00 -0.04 0.02 -0.02 0.07 0.01 12 6 -0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.03 0.03 13 6 -0.02 0.10 0.01 -0.04 0.03 -0.01 -0.01 0.00 0.00 14 6 -0.02 0.11 0.00 0.01 0.08 0.03 0.00 0.00 -0.03 15 6 0.01 0.05 0.07 0.00 0.12 0.02 0.02 0.02 0.01 16 6 0.01 -0.05 0.06 0.00 0.05 0.00 0.01 -0.01 0.02 17 6 0.02 -0.06 0.06 0.07 -0.05 -0.03 0.02 0.00 0.02 18 6 0.02 -0.05 0.04 0.01 -0.02 0.00 0.02 0.00 0.01 19 1 -0.03 0.12 0.02 -0.06 0.01 -0.02 -0.03 -0.01 0.00 20 6 0.09 0.17 0.08 -0.06 0.05 -0.01 -0.01 0.00 -0.06 21 16 -0.09 -0.05 -0.01 0.01 -0.02 0.01 0.04 0.01 0.08 22 6 -0.09 -0.01 -0.04 0.02 0.02 0.01 0.00 -0.11 -0.16 23 6 -0.07 -0.01 -0.03 0.04 0.02 0.01 -0.06 0.09 0.09 24 16 0.01 -0.07 -0.06 0.05 0.00 0.00 0.05 0.00 -0.01 25 1 0.06 -0.10 -0.10 -0.09 0.07 0.16 -0.01 -0.03 -0.03 26 1 0.04 0.06 -0.08 -0.14 -0.10 0.09 -0.02 -0.01 -0.03 27 1 0.00 -0.04 0.04 -0.04 0.06 0.03 0.00 0.01 0.00 28 1 0.11 0.23 0.02 -0.02 -0.07 -0.15 -0.03 0.02 0.01 29 1 -0.08 0.10 0.04 0.07 -0.05 -0.02 -0.11 -0.03 0.01 30 1 -0.02 0.08 0.02 -0.30 -0.04 0.02 -0.03 0.02 0.01 31 1 -0.13 0.14 0.08 0.19 -0.34 -0.16 -0.01 0.01 0.01 32 1 -0.14 -0.01 0.09 0.24 0.20 0.06 -0.01 0.01 0.04 33 1 0.09 0.12 -0.14 -0.26 -0.21 0.15 0.00 0.00 -0.03 34 1 0.09 -0.04 -0.12 0.03 0.11 0.11 0.02 -0.03 -0.03 35 1 0.01 0.11 -0.03 -0.01 -0.17 -0.23 0.01 -0.02 -0.02 36 1 0.16 -0.14 -0.03 0.04 0.01 -0.01 0.03 -0.18 -0.02 37 1 0.23 0.00 -0.14 0.01 -0.02 0.01 -0.07 -0.06 -0.17 38 1 0.07 -0.08 0.06 -0.02 -0.05 0.03 0.11 0.10 0.01 39 1 0.14 -0.11 0.07 0.02 -0.07 0.01 -0.09 0.16 0.01 40 1 -0.02 0.15 -0.04 0.04 0.02 0.06 0.03 0.03 -0.07 41 1 -0.08 0.07 -0.02 0.04 0.11 0.05 -0.01 -0.04 -0.05 42 1 0.05 0.06 0.08 -0.02 0.18 0.05 0.04 0.02 0.02 43 1 0.02 -0.06 0.06 0.14 -0.02 -0.12 0.01 0.00 0.03 44 1 0.02 -0.05 0.06 0.09 -0.15 0.00 0.01 0.00 0.02 45 1 0.05 -0.06 0.06 -0.03 -0.06 0.00 0.03 0.01 0.01 46 1 0.04 -0.05 0.00 0.02 0.02 0.01 0.03 0.00 0.00 47 1 0.14 0.10 0.14 -0.07 0.03 0.05 0.00 0.00 -0.06 48 1 0.08 0.18 0.07 -0.08 0.03 -0.05 -0.02 0.03 -0.08 49 1 0.12 0.25 0.09 -0.01 0.08 -0.01 0.03 -0.03 -0.07 50 1 -0.10 -0.02 -0.04 0.03 0.03 0.01 -0.21 -0.37 -0.15 51 1 -0.09 -0.01 -0.06 -0.01 0.03 0.02 0.15 -0.09 -0.45 52 1 -0.04 0.03 -0.01 0.04 0.03 0.00 -0.02 0.08 0.35 53 1 -0.10 0.00 -0.04 0.04 0.01 0.01 -0.25 0.29 0.01 16 17 18 A A A Frequencies -- 279.3300 286.7133 288.2690 Red. masses -- 1.8040 3.3324 2.6516 Frc consts -- 0.0829 0.1614 0.1298 IR Inten -- 1.2010 0.8644 0.1177 Dip. str. -- 17.1532 12.0272 1.6282 Rot. str. -- -3.1534 -4.7780 -0.1932 E-M angle -- 102.0692 124.9216 94.0915 Atom AN X Y Z X Y Z X Y Z 1 8 0.07 0.00 -0.01 0.02 -0.04 0.01 0.04 0.05 0.00 2 6 -0.06 0.01 0.08 0.06 0.05 -0.03 0.07 0.04 -0.06 3 6 -0.03 0.02 -0.04 0.00 0.01 0.01 -0.01 0.00 -0.01 4 6 0.03 -0.02 -0.03 0.07 0.01 0.05 -0.10 -0.02 0.01 5 6 0.05 -0.04 -0.04 0.04 0.02 -0.01 0.02 0.03 -0.01 6 6 -0.04 0.01 0.08 -0.03 0.00 0.02 -0.03 -0.01 0.00 7 6 -0.04 0.00 -0.03 0.00 0.03 0.00 -0.01 0.01 -0.02 8 6 -0.01 0.03 0.01 0.04 0.01 0.03 0.05 0.01 -0.01 9 6 -0.02 0.03 -0.02 0.05 -0.02 0.04 0.01 0.02 -0.01 10 6 0.05 -0.04 -0.02 0.13 -0.07 0.00 -0.07 -0.12 -0.06 11 6 0.03 -0.02 0.02 0.07 -0.01 0.09 -0.05 -0.02 -0.03 12 6 -0.01 0.02 0.01 -0.01 0.05 0.06 -0.01 -0.01 -0.01 13 6 -0.02 0.02 0.01 0.02 -0.03 0.08 0.00 0.00 0.02 14 6 -0.03 0.01 0.08 0.00 -0.05 0.09 0.01 0.01 0.17 15 6 -0.06 -0.02 0.01 -0.03 0.00 0.01 -0.05 0.02 0.04 16 6 -0.04 0.00 -0.02 -0.01 0.02 -0.03 -0.01 0.01 -0.03 17 6 0.00 0.01 -0.02 0.02 -0.04 -0.05 0.01 -0.03 -0.04 18 6 0.05 -0.01 -0.05 -0.08 0.00 0.00 -0.10 0.03 -0.01 19 1 -0.01 -0.02 -0.01 0.04 -0.06 0.07 0.02 -0.08 -0.01 20 6 -0.02 0.03 0.02 -0.08 -0.10 -0.03 0.12 0.08 -0.07 21 16 0.01 0.01 0.01 0.01 0.12 0.00 0.00 -0.04 0.00 22 6 0.01 -0.02 -0.02 -0.03 -0.02 -0.04 0.01 0.01 0.03 23 6 -0.01 0.00 0.00 -0.09 -0.03 -0.04 0.04 -0.01 0.01 24 16 0.01 -0.01 -0.03 -0.07 -0.01 -0.09 0.02 0.00 0.04 25 1 -0.07 0.10 0.19 0.07 -0.02 -0.12 0.08 -0.03 -0.13 26 1 -0.09 -0.12 0.13 0.12 0.15 -0.06 0.10 0.12 -0.08 27 1 -0.03 0.03 -0.09 0.02 -0.03 0.06 0.01 -0.05 0.02 28 1 0.04 -0.03 -0.09 0.11 0.08 0.06 -0.07 0.05 0.07 29 1 0.05 -0.05 0.00 -0.01 0.01 0.05 -0.23 -0.04 0.04 30 1 0.51 -0.09 -0.03 -0.23 0.03 0.00 -0.01 0.05 -0.03 31 1 -0.11 0.30 0.18 0.15 -0.23 -0.10 0.05 -0.01 0.00 32 1 -0.16 -0.31 -0.23 0.19 0.21 0.06 0.06 0.07 -0.01 33 1 0.07 0.04 0.05 -0.05 -0.02 0.04 0.06 0.09 -0.09 34 1 -0.12 -0.02 0.06 -0.04 0.03 0.03 -0.13 -0.12 -0.06 35 1 -0.04 0.03 0.19 -0.01 -0.03 0.00 -0.02 0.00 0.17 36 1 0.08 -0.07 -0.02 0.18 -0.20 0.02 -0.05 -0.21 -0.05 37 1 0.04 -0.04 -0.05 0.14 -0.05 -0.13 -0.07 -0.10 -0.15 38 1 0.05 -0.02 0.05 0.08 -0.02 0.18 0.06 0.01 -0.04 39 1 0.04 -0.02 0.03 0.10 -0.05 0.10 -0.11 0.05 -0.05 40 1 -0.06 -0.04 0.15 -0.02 -0.07 0.13 -0.02 -0.12 0.32 41 1 0.01 0.08 0.11 0.07 -0.03 0.10 0.11 0.15 0.24 42 1 -0.09 -0.05 0.00 -0.10 0.05 0.02 -0.14 0.04 0.04 43 1 -0.03 0.00 -0.03 0.10 -0.01 -0.10 0.09 0.01 -0.07 44 1 0.02 0.05 0.02 0.03 -0.14 -0.05 0.02 -0.13 -0.04 45 1 0.12 -0.04 0.01 -0.17 -0.01 -0.05 -0.22 0.05 -0.09 46 1 0.08 -0.03 -0.13 -0.10 0.05 0.09 -0.13 0.09 0.12 47 1 -0.05 0.01 0.10 -0.21 -0.01 0.01 0.16 0.02 -0.03 48 1 -0.05 0.00 -0.04 -0.14 -0.19 -0.13 0.09 0.15 -0.13 49 1 0.04 0.08 0.02 -0.01 -0.16 -0.06 0.22 0.08 -0.08 50 1 -0.02 -0.05 -0.02 -0.07 -0.05 -0.05 0.04 0.03 0.03 51 1 0.03 -0.02 -0.05 0.06 -0.08 -0.05 -0.03 0.02 0.05 52 1 0.00 0.00 0.04 -0.09 -0.04 0.00 0.03 0.00 -0.03 53 1 -0.04 0.02 -0.01 -0.13 -0.03 -0.04 0.07 -0.02 0.02 19 20 21 A A A Frequencies -- 318.2049 335.5944 338.5281 Red. masses -- 1.5064 3.7063 1.5435 Frc consts -- 0.0899 0.2459 0.1042 IR Inten -- 3.7891 10.6433 0.3838 Dip. str. -- 47.5053 126.5232 4.5233 Rot. str. -- -40.1999 -4.2957 2.9836 E-M angle -- 151.8261 95.2973 40.0941 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 -0.05 -0.01 0.00 0.04 -0.02 -0.02 0.03 -0.02 2 6 0.06 0.04 -0.02 0.05 -0.10 -0.06 -0.03 -0.05 0.00 3 6 0.01 0.00 0.00 0.06 -0.04 0.03 0.00 -0.02 0.00 4 6 0.00 -0.03 -0.02 0.00 -0.09 -0.03 0.00 0.00 -0.01 5 6 -0.03 0.00 0.00 -0.06 -0.04 -0.01 0.03 0.03 0.02 6 6 -0.01 -0.02 -0.04 0.06 0.08 0.01 0.06 0.03 -0.01 7 6 -0.01 -0.01 0.00 0.01 0.01 0.02 0.03 -0.01 0.00 8 6 0.03 0.04 0.02 0.03 -0.11 -0.06 -0.02 -0.01 -0.03 9 6 -0.01 0.03 0.00 0.00 -0.07 -0.03 -0.01 0.01 -0.02 10 6 -0.03 0.02 0.02 -0.02 -0.02 0.08 0.01 0.00 -0.01 11 6 -0.02 -0.02 0.00 -0.06 -0.05 0.12 0.01 0.01 -0.01 12 6 0.01 0.00 -0.01 -0.05 0.00 0.09 0.01 0.00 -0.01 13 6 0.01 0.03 -0.02 -0.08 0.00 0.03 0.01 -0.02 -0.01 14 6 0.00 0.03 -0.04 -0.04 0.08 0.00 0.02 -0.02 0.07 15 6 0.01 -0.01 0.01 -0.05 0.23 0.04 0.00 -0.07 -0.03 16 6 0.00 -0.02 0.02 -0.04 0.10 0.02 0.01 -0.01 -0.03 17 6 0.02 -0.01 0.02 -0.09 0.05 0.01 -0.10 0.06 0.00 18 6 -0.04 0.04 0.02 0.04 -0.05 0.03 0.01 -0.03 -0.01 19 1 -0.01 0.04 -0.02 -0.15 0.01 0.04 0.02 -0.05 -0.02 20 6 -0.09 -0.02 0.01 0.06 -0.07 -0.11 0.02 0.02 0.05 21 16 0.00 -0.02 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.02 0.02 0.03 0.00 0.00 0.00 23 6 0.01 0.02 0.01 0.02 -0.02 -0.02 -0.01 0.00 0.00 24 16 0.01 0.01 0.01 0.03 -0.03 -0.02 -0.01 0.01 0.00 25 1 0.06 -0.01 -0.08 0.04 -0.15 -0.13 -0.02 -0.01 0.06 26 1 0.11 0.10 -0.03 0.02 0.00 -0.11 -0.07 -0.09 0.01 27 1 0.03 -0.03 0.00 0.05 -0.03 0.05 -0.02 0.00 0.01 28 1 -0.03 -0.10 -0.09 -0.02 -0.13 -0.06 0.01 0.03 0.00 29 1 0.10 -0.05 0.01 0.08 -0.08 -0.04 -0.03 0.00 -0.01 30 1 0.06 0.00 0.00 0.08 -0.10 0.04 -0.16 0.07 -0.01 31 1 -0.06 0.08 0.04 -0.13 0.11 -0.03 0.10 -0.12 -0.04 32 1 -0.08 -0.06 -0.01 -0.15 -0.16 -0.07 0.12 0.16 0.10 33 1 0.04 0.09 -0.14 0.13 0.06 0.02 -0.01 -0.09 0.10 34 1 -0.06 -0.14 -0.11 0.12 0.10 0.02 0.18 0.17 0.07 35 1 0.00 -0.01 0.09 0.00 0.17 -0.01 0.03 0.04 -0.20 36 1 -0.04 0.08 0.01 0.03 0.06 0.07 0.01 0.01 -0.01 37 1 -0.04 0.01 0.08 -0.06 -0.04 0.14 0.00 -0.01 0.00 38 1 -0.07 -0.04 0.02 -0.09 -0.06 0.14 0.04 0.02 -0.01 39 1 0.00 -0.07 -0.02 -0.02 -0.10 0.11 0.00 0.03 -0.01 40 1 0.00 0.05 -0.07 0.05 0.05 -0.05 -0.02 -0.10 0.18 41 1 -0.04 0.01 -0.04 -0.02 0.04 -0.02 0.08 0.08 0.12 42 1 0.05 -0.01 0.01 -0.06 0.25 0.05 -0.03 -0.14 -0.06 43 1 0.08 0.02 0.02 -0.19 0.00 -0.01 -0.24 0.00 0.09 44 1 0.02 -0.07 0.02 -0.10 0.15 0.00 -0.13 0.22 -0.04 45 1 -0.10 0.06 -0.04 0.12 -0.03 0.06 0.10 -0.02 0.04 46 1 -0.05 0.07 0.08 0.02 -0.15 -0.03 0.00 -0.11 -0.08 47 1 -0.33 -0.05 0.44 0.00 -0.08 0.00 -0.09 -0.08 0.42 48 1 -0.32 -0.22 -0.36 -0.04 -0.07 -0.26 -0.15 -0.08 -0.23 49 1 0.29 0.16 -0.02 0.23 -0.07 -0.14 0.33 0.23 0.04 50 1 -0.01 -0.01 -0.01 0.06 0.06 0.03 -0.01 -0.01 0.00 51 1 0.00 0.01 -0.02 0.00 0.01 0.08 0.01 -0.01 -0.01 52 1 0.01 0.02 0.02 0.02 -0.01 -0.06 -0.01 0.00 0.01 53 1 0.00 0.03 0.00 0.05 -0.06 -0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 347.8064 366.2940 375.5778 Red. masses -- 2.1785 2.8306 3.7446 Frc consts -- 0.1553 0.2238 0.3112 IR Inten -- 2.8562 3.8680 1.1007 Dip. str. -- 32.7614 42.1277 11.6916 Rot. str. -- 4.1280 -4.6711 1.2462 E-M angle -- 81.9466 108.6722 81.0351 Atom AN X Y Z X Y Z X Y Z 1 8 -0.09 0.05 0.03 -0.09 -0.07 0.06 0.05 0.01 0.01 2 6 -0.05 0.00 0.00 0.02 0.01 0.00 -0.07 0.00 0.07 3 6 -0.03 0.03 -0.02 0.01 0.00 0.04 -0.02 0.00 -0.01 4 6 0.01 0.02 0.05 0.07 -0.04 0.01 -0.01 -0.07 -0.04 5 6 0.01 0.01 0.00 -0.07 -0.05 -0.02 0.04 -0.03 -0.01 6 6 -0.06 -0.02 0.06 -0.01 -0.02 0.01 0.08 -0.06 -0.15 7 6 -0.03 0.01 0.00 0.02 0.02 0.02 0.05 -0.05 -0.02 8 6 -0.03 -0.02 0.01 -0.03 0.00 0.07 -0.03 0.03 0.01 9 6 0.01 -0.02 0.03 -0.01 0.02 0.05 -0.05 0.03 -0.01 10 6 0.02 0.01 0.04 0.04 -0.01 -0.03 -0.01 -0.04 0.03 11 6 0.04 0.09 0.02 0.11 0.13 -0.10 0.00 0.07 0.08 12 6 0.01 -0.01 0.03 0.05 -0.01 -0.06 -0.01 0.01 0.08 13 6 0.00 -0.02 0.02 0.05 0.00 -0.01 -0.01 0.02 0.02 14 6 -0.02 -0.04 -0.07 0.09 0.05 0.08 0.04 0.03 0.00 15 6 0.00 -0.01 0.00 0.03 0.10 -0.02 0.06 -0.05 -0.02 16 6 0.00 -0.01 0.01 0.02 0.06 -0.02 0.05 -0.06 0.00 17 6 0.10 -0.05 -0.01 -0.07 0.03 -0.03 -0.06 0.06 0.04 18 6 0.04 0.01 -0.02 -0.01 -0.05 0.01 -0.13 0.11 0.03 19 1 -0.01 0.02 0.04 0.11 0.00 -0.02 -0.07 0.00 0.02 20 6 0.10 0.02 -0.07 -0.08 -0.02 -0.05 -0.02 0.06 -0.03 21 16 -0.01 0.02 -0.06 -0.03 -0.04 -0.02 -0.02 0.11 -0.06 22 6 -0.01 0.01 0.02 -0.02 0.01 -0.01 -0.05 0.01 0.02 23 6 0.00 -0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.04 -0.03 24 16 0.01 -0.05 0.02 0.00 -0.02 0.03 0.05 -0.13 0.04 25 1 -0.07 0.03 0.02 0.02 -0.06 -0.10 -0.09 0.11 0.20 26 1 -0.07 -0.03 0.01 0.08 0.10 -0.02 -0.10 -0.16 0.13 27 1 -0.04 0.05 -0.05 0.01 0.00 0.08 -0.04 0.02 0.01 28 1 0.02 0.05 0.07 0.06 -0.08 -0.09 -0.03 -0.14 -0.15 29 1 -0.04 0.04 0.03 0.14 -0.08 0.06 0.10 -0.11 0.02 30 1 0.00 0.01 0.00 0.03 -0.12 0.05 0.08 -0.01 -0.03 31 1 0.01 -0.01 0.02 -0.15 0.10 -0.08 0.03 0.01 0.02 32 1 0.02 0.02 0.00 -0.18 -0.18 -0.05 0.02 -0.05 -0.01 33 1 -0.06 -0.03 0.07 -0.02 0.01 -0.01 0.03 0.05 -0.25 34 1 -0.12 -0.02 0.07 -0.06 -0.06 -0.01 0.10 -0.18 -0.22 35 1 -0.03 -0.06 0.10 0.02 -0.05 0.05 0.08 -0.06 -0.13 36 1 0.01 -0.02 0.04 -0.01 -0.02 -0.03 0.08 -0.06 0.04 37 1 0.00 0.01 0.00 -0.03 -0.03 -0.03 -0.08 -0.05 -0.02 38 1 0.17 0.13 -0.06 0.32 0.20 -0.21 0.12 0.11 0.04 39 1 -0.04 0.22 0.06 -0.04 0.36 -0.05 -0.07 0.17 0.10 40 1 -0.01 0.05 -0.17 0.08 -0.07 0.19 0.03 0.03 0.01 41 1 -0.07 -0.14 -0.12 0.19 0.16 0.13 0.04 0.02 -0.01 42 1 0.03 0.03 0.02 -0.02 0.11 -0.02 0.09 -0.11 -0.04 43 1 0.19 -0.02 -0.07 -0.15 -0.01 -0.03 -0.04 0.09 0.18 44 1 0.13 -0.15 0.04 -0.08 0.09 -0.06 -0.10 0.06 -0.05 45 1 0.01 -0.03 -0.01 0.04 -0.06 0.05 -0.21 0.19 -0.07 46 1 0.07 0.08 -0.03 -0.02 -0.11 -0.03 -0.18 0.13 0.16 47 1 0.00 -0.07 0.26 -0.14 0.05 -0.10 0.06 0.07 -0.17 48 1 -0.11 0.04 -0.42 -0.11 0.00 -0.10 0.04 0.15 0.07 49 1 0.50 0.13 -0.12 -0.05 -0.12 -0.08 -0.13 -0.01 -0.03 50 1 0.03 0.04 0.02 0.00 0.02 0.00 -0.03 0.04 0.02 51 1 -0.03 0.00 0.06 -0.05 0.02 0.01 -0.01 -0.03 0.06 52 1 0.01 0.00 -0.05 0.01 0.03 0.01 0.02 0.04 -0.09 53 1 0.03 -0.05 0.00 -0.01 0.02 0.00 0.03 -0.08 -0.01 25 26 27 A A A Frequencies -- 388.3014 404.0913 412.0610 Red. masses -- 2.6525 3.4567 2.8385 Frc consts -- 0.2356 0.3326 0.2840 IR Inten -- 5.2086 1.2450 1.5270 Dip. str. -- 53.5135 12.2912 14.7841 Rot. str. -- 16.9882 -2.2537 4.5884 E-M angle -- 39.1543 122.8655 52.2686 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.03 0.00 0.06 0.00 -0.12 0.03 0.02 -0.03 2 6 -0.09 -0.02 0.05 0.01 0.04 -0.03 -0.03 0.00 0.01 3 6 -0.03 0.03 0.04 0.00 0.03 0.07 -0.03 0.00 0.02 4 6 -0.01 0.05 0.02 -0.07 0.07 0.00 0.03 0.06 0.04 5 6 -0.04 -0.07 -0.04 -0.07 -0.03 0.00 0.15 -0.07 -0.05 6 6 -0.01 -0.07 -0.07 -0.06 -0.01 0.03 0.03 0.05 -0.14 7 6 0.05 0.02 0.01 0.01 0.06 0.04 -0.02 0.01 0.00 8 6 -0.02 -0.05 -0.03 0.03 0.04 -0.10 0.00 -0.01 -0.03 9 6 0.01 -0.05 -0.01 0.03 -0.01 -0.04 0.02 -0.04 0.01 10 6 0.03 0.02 0.04 -0.07 0.02 -0.08 0.03 0.03 -0.05 11 6 0.02 -0.08 0.00 -0.08 0.05 -0.01 0.03 0.12 -0.03 12 6 0.02 -0.02 -0.02 0.00 0.01 0.01 -0.02 0.01 -0.01 13 6 0.02 -0.05 -0.01 0.04 -0.06 0.01 -0.03 -0.04 0.04 14 6 0.11 -0.01 0.01 0.08 -0.06 0.01 -0.08 -0.04 0.01 15 6 0.08 0.07 -0.02 0.05 0.03 -0.03 -0.07 0.08 0.11 16 6 0.07 0.03 -0.01 0.03 0.05 0.00 -0.04 0.01 0.05 17 6 0.00 0.00 -0.02 0.02 -0.04 -0.04 -0.02 -0.02 0.05 18 6 -0.09 0.04 0.04 0.05 -0.10 0.02 -0.05 0.00 0.03 19 1 0.03 -0.05 -0.01 0.01 -0.09 0.00 0.01 -0.03 0.04 20 6 0.10 -0.02 0.01 -0.03 -0.04 0.14 -0.03 -0.08 0.07 21 16 0.02 0.00 0.04 -0.01 0.10 -0.01 0.00 -0.07 -0.03 22 6 0.01 0.01 -0.02 -0.04 -0.01 0.02 0.02 -0.01 0.01 23 6 -0.04 0.02 -0.01 0.00 -0.03 0.00 0.03 0.00 0.02 24 16 -0.06 0.06 -0.04 0.04 -0.09 0.06 0.01 0.03 0.00 25 1 -0.11 0.08 0.17 0.08 0.00 -0.04 -0.02 0.01 0.04 26 1 -0.20 -0.13 0.08 -0.06 0.10 -0.07 -0.07 -0.02 0.01 27 1 -0.06 0.07 0.11 -0.01 0.03 0.12 -0.04 0.00 0.05 28 1 0.01 0.11 0.11 -0.05 0.17 0.18 0.05 0.13 0.15 29 1 -0.10 0.09 -0.05 -0.25 0.11 -0.05 -0.10 0.09 -0.01 30 1 0.12 -0.16 0.04 0.01 -0.13 0.09 0.23 -0.13 0.01 31 1 -0.14 0.11 -0.08 -0.14 0.08 -0.08 0.20 -0.14 0.06 32 1 -0.18 -0.24 -0.12 -0.16 -0.15 -0.07 0.22 -0.03 -0.23 33 1 -0.07 0.06 -0.19 -0.11 0.02 0.01 0.00 0.12 -0.20 34 1 -0.10 -0.23 -0.16 -0.11 -0.05 0.00 0.15 -0.02 -0.19 35 1 0.05 -0.15 0.04 -0.01 -0.08 0.06 -0.02 0.12 -0.18 36 1 -0.01 0.09 0.02 -0.01 -0.13 -0.06 0.04 -0.11 -0.03 37 1 0.10 0.03 0.11 -0.07 0.04 -0.24 0.01 0.04 -0.18 38 1 -0.08 -0.11 0.04 -0.11 0.05 -0.01 0.13 0.15 -0.09 39 1 0.08 -0.18 -0.01 -0.07 0.03 -0.02 -0.03 0.24 0.03 40 1 0.13 -0.09 0.05 0.08 -0.09 0.04 0.00 0.04 -0.14 41 1 0.17 0.03 0.03 0.14 -0.05 0.01 -0.16 -0.17 -0.06 42 1 0.07 0.09 -0.01 0.02 0.07 -0.01 -0.07 0.17 0.14 43 1 0.04 0.03 0.00 -0.04 -0.08 -0.10 0.00 0.00 0.05 44 1 -0.02 -0.04 -0.07 0.02 -0.01 -0.03 -0.03 -0.03 0.03 45 1 -0.18 0.03 -0.01 0.11 -0.19 0.11 -0.04 0.01 0.03 46 1 -0.11 0.07 0.12 0.09 -0.13 -0.10 -0.04 0.01 0.03 47 1 0.12 -0.10 0.14 -0.05 -0.08 0.24 -0.07 -0.08 0.14 48 1 0.05 -0.01 -0.06 0.01 -0.17 0.20 -0.04 -0.14 0.05 49 1 0.21 0.08 0.02 -0.11 0.13 0.20 -0.02 -0.02 0.08 50 1 -0.01 0.00 -0.02 -0.07 -0.02 0.01 0.06 -0.01 0.02 51 1 0.02 0.00 -0.02 0.02 -0.04 0.00 -0.03 0.02 0.01 52 1 -0.05 -0.02 0.04 0.03 0.03 -0.05 0.02 -0.02 0.01 53 1 -0.07 0.03 -0.02 0.04 -0.05 0.01 0.04 0.00 0.02 28 29 30 A A A Frequencies -- 435.7295 446.0954 447.3945 Red. masses -- 2.5368 4.0812 3.3496 Frc consts -- 0.2838 0.4785 0.3950 IR Inten -- 3.1459 1.5441 7.1076 Dip. str. -- 28.8026 13.8092 63.3782 Rot. str. -- 7.5028 4.6200 -9.6355 E-M angle -- 65.0661 78.2076 107.6585 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 -0.01 0.02 -0.06 0.00 0.06 0.04 0.01 -0.11 2 6 0.03 0.10 -0.02 -0.01 -0.02 -0.01 -0.06 0.14 -0.02 3 6 -0.02 0.05 0.12 -0.03 -0.01 -0.02 -0.12 0.03 -0.05 4 6 -0.01 -0.04 -0.03 -0.03 0.01 0.02 0.01 -0.07 0.10 5 6 0.09 -0.09 -0.02 0.10 -0.02 -0.03 0.01 0.01 0.03 6 6 -0.02 0.03 -0.09 -0.03 0.06 -0.04 -0.02 0.00 -0.01 7 6 0.00 0.08 0.05 -0.06 0.00 -0.02 -0.04 -0.03 0.00 8 6 -0.02 0.06 0.03 -0.01 -0.04 0.04 0.03 0.12 -0.07 9 6 -0.03 0.04 0.00 0.02 -0.05 -0.01 0.08 0.00 0.05 10 6 -0.02 -0.02 0.03 -0.01 0.01 0.03 -0.06 -0.06 0.09 11 6 -0.03 -0.05 0.03 0.09 -0.13 -0.17 -0.01 -0.02 0.01 12 6 -0.01 -0.01 0.02 0.08 0.01 -0.16 0.04 -0.01 0.01 13 6 0.00 0.00 0.01 0.04 0.05 -0.15 0.07 0.04 0.04 14 6 -0.01 -0.06 -0.01 -0.05 0.06 0.01 0.06 0.07 0.00 15 6 0.00 -0.12 -0.03 -0.05 0.04 0.06 0.06 0.06 0.04 16 6 -0.01 0.05 0.02 -0.05 -0.01 0.04 0.04 -0.14 0.02 17 6 -0.01 -0.01 -0.01 0.00 -0.02 0.04 -0.06 -0.06 0.06 18 6 0.05 -0.09 0.05 0.00 0.00 0.00 0.02 -0.05 -0.08 19 1 -0.02 -0.03 0.00 0.13 0.09 -0.14 0.07 0.07 0.05 20 6 0.03 0.10 -0.06 0.03 -0.06 -0.01 0.03 -0.06 -0.07 21 16 0.01 0.01 0.01 0.01 0.13 0.07 0.00 -0.03 0.01 22 6 0.01 0.00 0.00 -0.04 0.01 -0.01 0.00 0.04 -0.01 23 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.02 -0.02 24 16 -0.01 0.01 -0.01 0.03 -0.10 0.06 -0.03 0.00 -0.01 25 1 0.08 -0.07 -0.20 -0.02 -0.05 -0.06 0.03 0.18 0.09 26 1 0.09 0.31 -0.09 0.02 0.02 -0.02 -0.11 0.03 0.01 27 1 -0.02 0.05 0.17 -0.02 -0.02 -0.04 -0.11 0.02 -0.05 28 1 -0.02 -0.11 -0.15 0.00 0.11 0.12 0.00 -0.08 0.15 29 1 0.12 -0.08 0.03 -0.15 0.06 -0.06 -0.01 -0.08 0.12 30 1 0.14 -0.24 0.12 0.12 -0.02 -0.03 0.02 0.07 -0.03 31 1 0.11 -0.14 -0.06 0.16 -0.11 0.08 0.04 -0.02 0.12 32 1 0.11 -0.12 -0.22 0.18 0.06 -0.13 0.07 0.07 0.03 33 1 -0.13 0.11 -0.16 0.00 0.06 -0.04 -0.10 -0.04 0.02 34 1 0.07 -0.07 -0.16 0.04 0.06 -0.04 0.03 0.03 0.00 35 1 0.00 0.01 -0.15 -0.07 0.12 -0.07 -0.01 -0.03 -0.11 36 1 -0.01 0.04 0.02 -0.21 0.24 -0.02 -0.11 0.01 0.07 37 1 -0.02 -0.03 0.08 0.09 -0.01 0.31 -0.08 -0.08 0.15 38 1 -0.06 -0.06 0.05 -0.02 -0.17 -0.10 0.04 -0.01 0.00 39 1 -0.01 -0.09 0.01 0.10 -0.21 -0.27 -0.07 0.03 -0.03 40 1 -0.06 -0.01 -0.02 -0.02 -0.04 0.08 0.07 0.10 -0.03 41 1 -0.03 -0.07 -0.02 -0.08 0.20 0.09 0.04 0.03 -0.02 42 1 0.01 -0.16 -0.05 -0.03 0.08 0.07 0.10 0.17 0.08 43 1 -0.05 -0.05 -0.09 0.03 -0.01 0.02 -0.21 -0.11 0.26 44 1 -0.01 -0.01 0.01 0.01 -0.04 0.07 -0.11 0.17 -0.01 45 1 0.15 -0.19 0.19 0.00 0.01 0.00 0.22 -0.13 0.10 46 1 0.10 -0.15 -0.13 0.01 0.02 0.00 0.12 -0.07 -0.34 47 1 0.07 0.07 -0.08 0.03 -0.06 0.01 -0.03 0.04 -0.15 48 1 0.01 0.18 -0.08 0.03 -0.07 -0.01 0.01 -0.04 -0.10 49 1 0.08 0.06 -0.08 0.04 -0.05 0.00 0.04 -0.20 -0.10 50 1 0.00 0.00 0.00 -0.15 -0.02 -0.04 0.03 0.08 -0.01 51 1 0.01 -0.01 0.00 0.09 -0.05 -0.07 -0.03 0.03 0.04 52 1 -0.01 -0.01 0.00 0.02 0.07 0.00 -0.03 0.02 0.02 53 1 0.00 -0.01 0.00 -0.04 0.01 -0.01 -0.07 0.04 -0.03 31 32 33 A A A Frequencies -- 472.2908 484.6754 492.2167 Red. masses -- 3.3471 2.8434 2.6224 Frc consts -- 0.4399 0.3935 0.3743 IR Inten -- 0.1637 4.6720 3.5728 Dip. str. -- 1.3828 38.4552 28.9573 Rot. str. -- 2.7779 14.1562 25.1277 E-M angle -- 54.2132 20.2836 17.7676 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 0.01 -0.01 -0.01 -0.04 0.10 0.11 0.00 0.01 2 6 0.01 -0.04 -0.02 0.03 0.07 0.01 0.01 0.00 -0.05 3 6 0.02 -0.01 0.02 -0.03 0.00 -0.06 -0.02 0.00 -0.01 4 6 -0.04 0.00 0.00 0.01 0.02 -0.11 -0.09 -0.02 0.00 5 6 0.00 0.00 -0.01 0.01 0.04 -0.04 -0.01 0.02 -0.02 6 6 -0.02 0.02 0.00 -0.02 0.00 0.02 -0.03 0.01 0.01 7 6 -0.01 0.01 0.00 -0.01 -0.01 -0.04 -0.01 0.01 -0.01 8 6 0.00 -0.02 -0.02 -0.03 0.02 0.11 -0.02 -0.01 0.01 9 6 -0.04 0.00 -0.02 -0.05 -0.01 -0.04 -0.11 -0.03 -0.05 10 6 0.00 -0.03 0.05 0.02 0.06 -0.10 0.02 -0.07 0.17 11 6 0.03 0.03 0.02 -0.04 -0.01 0.00 0.11 0.03 0.04 12 6 0.01 -0.07 0.03 -0.03 -0.04 0.01 0.02 -0.02 0.01 13 6 -0.03 -0.01 -0.01 -0.03 -0.11 0.01 -0.05 -0.05 -0.09 14 6 -0.01 -0.01 -0.01 0.04 -0.11 0.00 0.02 -0.02 -0.03 15 6 -0.01 -0.03 -0.02 0.03 0.11 0.10 0.03 0.03 0.01 16 6 -0.02 0.03 0.00 0.06 -0.09 0.01 0.02 -0.03 0.01 17 6 0.02 0.01 0.00 -0.06 -0.03 0.03 0.01 -0.02 0.02 18 6 0.01 0.00 0.02 -0.02 -0.01 -0.06 0.01 -0.01 -0.01 19 1 -0.06 -0.02 -0.01 -0.03 -0.17 -0.01 -0.08 -0.07 -0.10 20 6 -0.03 0.02 0.04 0.04 0.05 0.02 -0.04 0.05 0.05 21 16 0.10 -0.04 0.03 0.03 0.03 0.01 -0.02 0.01 -0.02 22 6 0.10 0.20 -0.08 0.02 0.03 -0.01 -0.01 -0.06 0.02 23 6 -0.12 0.15 -0.11 -0.02 0.02 -0.02 0.03 -0.04 0.03 24 16 -0.07 -0.10 0.02 -0.01 -0.01 0.01 0.00 0.05 -0.04 25 1 0.01 -0.08 -0.06 -0.01 -0.02 -0.14 0.00 -0.12 -0.22 26 1 0.02 0.02 -0.04 0.21 0.16 0.00 0.13 0.17 -0.10 27 1 0.02 -0.01 0.01 -0.01 -0.03 -0.04 -0.02 0.00 -0.01 28 1 -0.01 0.07 0.02 -0.01 -0.05 -0.19 0.01 0.19 0.03 29 1 -0.11 0.02 -0.02 0.13 0.00 -0.09 -0.25 0.04 -0.08 30 1 0.01 -0.02 0.01 0.01 0.08 -0.09 -0.01 0.02 -0.02 31 1 0.01 -0.02 -0.01 0.02 0.03 0.01 0.00 0.00 -0.01 32 1 0.01 0.00 -0.03 0.03 0.07 -0.01 0.01 0.03 -0.02 33 1 0.00 0.02 0.00 -0.02 -0.06 0.07 -0.04 -0.01 0.03 34 1 -0.01 0.02 0.00 -0.07 0.05 0.06 -0.06 0.02 0.02 35 1 -0.02 0.03 0.01 0.01 -0.04 0.02 -0.01 -0.01 0.01 36 1 0.00 0.01 0.04 0.09 0.01 -0.08 -0.03 0.16 0.14 37 1 -0.01 -0.03 0.07 0.02 0.07 -0.15 0.03 -0.10 0.38 38 1 0.16 0.08 -0.08 -0.15 -0.04 0.00 0.37 0.11 -0.06 39 1 -0.06 0.18 0.05 0.06 -0.11 0.04 -0.08 0.29 0.04 40 1 -0.01 -0.03 0.01 0.16 -0.06 -0.15 0.07 -0.11 0.01 41 1 0.00 0.01 0.01 -0.01 -0.25 -0.07 0.03 0.05 0.01 42 1 -0.01 -0.07 -0.03 0.00 0.31 0.17 0.04 0.07 0.03 43 1 0.06 0.02 -0.07 -0.21 -0.07 0.27 -0.03 -0.03 0.07 44 1 0.04 -0.05 0.03 -0.13 0.19 -0.08 -0.01 0.04 0.00 45 1 -0.03 0.01 -0.01 0.05 -0.01 -0.03 0.03 -0.02 0.01 46 1 -0.01 0.01 0.06 0.00 -0.02 -0.12 0.03 0.00 -0.04 47 1 0.01 -0.01 0.03 0.13 -0.05 0.08 0.08 -0.05 0.06 48 1 0.00 0.03 0.08 0.04 0.11 0.02 0.01 0.11 0.14 49 1 -0.08 0.07 0.06 0.08 0.15 0.03 -0.10 0.15 0.09 50 1 0.30 0.43 -0.08 0.05 0.06 -0.01 -0.06 -0.12 0.02 51 1 -0.05 0.18 0.24 0.01 0.02 0.04 0.02 -0.05 -0.06 52 1 -0.08 0.13 0.19 -0.01 0.01 0.03 0.00 -0.06 -0.05 53 1 -0.35 0.27 -0.17 -0.05 0.04 -0.02 0.08 -0.08 0.04 34 35 36 A A A Frequencies -- 512.1607 525.9087 543.8244 Red. masses -- 3.5564 2.6137 3.2382 Frc consts -- 0.5496 0.4259 0.5642 IR Inten -- 0.6701 0.3339 3.3984 Dip. str. -- 5.2199 2.5326 24.9298 Rot. str. -- 3.7886 2.9522 -8.7639 E-M angle -- 73.8824 63.8977 111.4228 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 -0.03 0.01 0.01 0.00 0.09 0.07 0.00 -0.02 2 6 0.01 0.19 0.04 -0.02 0.01 -0.02 -0.02 -0.08 -0.04 3 6 0.01 0.07 -0.02 -0.08 0.01 -0.01 -0.02 -0.05 -0.06 4 6 -0.03 0.02 -0.03 -0.01 0.03 -0.05 0.03 0.00 0.05 5 6 -0.05 -0.07 0.20 0.03 -0.03 0.04 0.01 -0.07 0.14 6 6 0.18 -0.11 -0.03 -0.07 0.05 -0.03 -0.03 0.06 -0.04 7 6 0.06 -0.10 0.09 -0.08 -0.02 0.02 -0.11 -0.08 0.05 8 6 -0.01 0.08 0.04 -0.01 -0.06 0.07 -0.02 0.01 -0.01 9 6 -0.02 -0.07 -0.04 0.01 -0.06 -0.04 -0.02 0.06 0.05 10 6 0.02 0.01 0.01 0.02 0.05 -0.05 -0.02 0.00 -0.01 11 6 0.03 0.01 0.00 -0.05 0.05 0.08 0.00 -0.03 -0.06 12 6 -0.02 -0.01 -0.01 -0.04 0.02 0.05 0.04 -0.07 -0.01 13 6 -0.07 -0.04 -0.06 -0.03 0.04 -0.05 0.06 -0.10 0.10 14 6 -0.09 -0.02 0.01 0.09 0.13 -0.01 0.10 -0.10 -0.02 15 6 -0.09 0.05 -0.02 0.06 -0.02 -0.12 0.00 0.11 -0.12 16 6 -0.07 0.03 -0.04 -0.02 -0.06 0.00 -0.11 0.06 0.01 17 6 0.00 0.00 -0.09 0.02 -0.01 0.05 0.00 0.02 0.01 18 6 0.01 0.02 -0.09 0.03 0.02 0.00 0.03 0.05 -0.02 19 1 -0.07 -0.05 -0.06 -0.10 0.07 -0.04 0.09 -0.13 0.08 20 6 0.04 -0.05 0.02 0.04 -0.10 0.01 -0.03 0.11 0.00 21 16 0.01 0.00 0.00 0.00 -0.03 -0.02 0.00 0.03 0.01 22 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 23 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 16 0.01 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 0.00 25 1 -0.02 0.22 0.05 -0.04 -0.11 -0.19 -0.02 -0.08 -0.03 26 1 0.07 0.11 0.08 0.09 0.17 -0.07 0.01 -0.09 -0.03 27 1 0.02 0.05 -0.03 -0.07 0.00 -0.08 -0.02 -0.04 -0.18 28 1 0.01 0.13 0.06 0.00 0.07 0.03 -0.01 -0.13 -0.08 29 1 -0.15 0.07 -0.11 -0.06 0.07 -0.12 0.17 -0.06 0.13 30 1 -0.09 0.01 0.13 0.05 -0.02 0.03 0.05 -0.02 0.09 31 1 -0.10 0.01 0.14 0.08 -0.11 0.14 0.05 -0.12 0.27 32 1 -0.10 -0.09 0.35 0.10 0.03 -0.03 0.09 0.00 0.08 33 1 0.13 -0.03 -0.10 -0.08 0.07 -0.05 0.05 0.11 -0.08 34 1 0.34 -0.17 -0.07 0.02 0.03 -0.05 0.17 0.03 -0.06 35 1 0.11 -0.02 -0.11 -0.10 0.10 -0.07 -0.15 0.24 -0.10 36 1 0.01 0.07 0.00 0.16 -0.10 -0.02 -0.08 -0.03 -0.02 37 1 0.03 0.00 0.07 -0.02 0.06 -0.21 0.01 0.01 -0.03 38 1 0.07 0.02 -0.02 -0.12 0.03 0.10 -0.01 -0.03 -0.10 39 1 0.01 0.05 0.01 0.03 -0.03 0.10 -0.01 -0.02 -0.04 40 1 -0.06 -0.10 0.06 0.01 -0.12 0.28 0.06 -0.09 0.00 41 1 -0.04 0.06 0.05 0.30 0.39 0.12 0.30 -0.18 -0.06 42 1 -0.15 0.06 -0.03 0.15 -0.09 -0.14 0.02 0.17 -0.09 43 1 0.11 0.04 -0.20 0.07 0.01 0.03 0.16 0.08 -0.15 44 1 0.06 -0.10 0.01 0.06 -0.04 0.12 0.10 -0.14 0.17 45 1 0.07 -0.06 0.01 0.08 -0.01 0.05 0.04 0.10 -0.04 46 1 0.05 -0.01 -0.19 0.08 0.05 -0.09 0.03 0.06 -0.02 47 1 0.09 -0.11 0.06 0.03 -0.11 0.04 0.00 0.10 -0.03 48 1 0.06 -0.02 0.03 0.05 -0.13 0.03 -0.05 0.17 -0.03 49 1 0.05 0.03 0.03 0.02 -0.05 0.03 0.01 0.07 -0.02 50 1 0.04 0.02 0.00 0.04 0.02 0.01 -0.05 -0.04 0.00 51 1 0.01 0.01 0.01 -0.04 0.02 0.02 0.03 -0.03 -0.03 52 1 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 -0.01 -0.01 53 1 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 0.01 37 38 39 A A A Frequencies -- 563.6869 636.4787 661.1682 Red. masses -- 3.0924 3.6168 4.2822 Frc consts -- 0.5789 0.8633 1.1029 IR Inten -- 16.1379 0.4383 3.7275 Dip. str. -- 114.2129 2.7471 22.4913 Rot. str. -- 8.5779 5.6691 13.9300 E-M angle -- 82.5526 44.5437 37.1615 Atom AN X Y Z X Y Z X Y Z 1 8 0.19 0.05 0.05 -0.03 0.01 0.03 0.01 -0.02 0.04 2 6 -0.14 -0.06 -0.11 0.05 -0.08 -0.02 -0.08 -0.05 -0.04 3 6 -0.12 0.07 0.03 0.09 0.07 -0.05 -0.08 -0.02 -0.04 4 6 0.06 0.00 0.07 -0.04 -0.01 -0.05 -0.07 -0.02 -0.06 5 6 -0.03 0.01 0.03 0.00 -0.09 0.19 0.00 0.02 -0.04 6 6 0.05 -0.06 0.00 -0.12 0.10 -0.02 0.07 -0.05 0.01 7 6 0.07 0.04 0.03 0.00 0.10 0.12 0.01 -0.03 -0.03 8 6 -0.06 -0.11 0.03 0.06 -0.12 -0.01 -0.01 0.02 0.05 9 6 -0.03 0.00 0.06 0.02 0.03 -0.03 0.06 0.02 -0.05 10 6 0.01 0.02 -0.04 0.00 -0.01 0.02 -0.02 -0.01 0.05 11 6 0.00 -0.02 -0.07 0.01 0.01 0.03 -0.01 0.06 0.12 12 6 -0.03 0.01 -0.04 0.04 0.07 0.00 0.16 0.20 -0.01 13 6 -0.03 0.03 0.06 0.05 0.05 -0.02 0.19 0.02 -0.08 14 6 -0.06 0.02 0.02 -0.01 -0.01 0.03 0.03 -0.08 0.01 15 6 -0.01 -0.03 0.03 0.02 -0.03 0.08 -0.01 0.02 0.06 16 6 0.05 0.00 -0.04 0.09 -0.08 -0.04 -0.06 0.15 0.08 17 6 0.02 0.03 -0.05 -0.02 -0.02 -0.12 -0.03 0.00 0.01 18 6 0.00 0.02 -0.03 -0.03 0.03 -0.17 -0.03 -0.02 -0.03 19 1 0.05 0.07 0.06 0.07 0.02 -0.03 0.25 -0.04 -0.11 20 6 -0.01 0.00 -0.01 -0.03 0.03 0.01 0.00 0.02 0.00 21 16 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.06 -0.01 22 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.02 -0.01 23 6 0.01 0.01 0.00 -0.02 -0.01 -0.01 -0.16 -0.08 -0.08 24 16 0.01 -0.01 0.01 0.00 0.00 0.00 0.04 0.03 0.03 25 1 -0.18 -0.26 -0.40 -0.06 0.08 0.10 -0.07 -0.10 -0.10 26 1 -0.01 0.26 -0.22 -0.07 -0.22 0.02 0.01 0.01 -0.05 27 1 -0.19 0.21 0.09 0.11 0.03 -0.03 -0.13 0.05 0.00 28 1 0.04 -0.07 0.00 -0.03 0.01 -0.04 -0.06 0.00 -0.02 29 1 0.14 -0.02 0.09 -0.05 -0.01 -0.04 -0.09 -0.01 -0.08 30 1 -0.09 -0.03 0.06 0.02 -0.22 0.32 -0.01 0.08 -0.09 31 1 -0.06 0.04 -0.10 0.01 -0.12 0.13 0.00 0.04 -0.01 32 1 -0.08 -0.04 0.08 0.01 -0.12 0.05 -0.01 0.03 0.03 33 1 -0.08 -0.04 -0.02 -0.30 0.20 -0.10 0.12 -0.06 0.02 34 1 0.03 -0.10 -0.02 -0.06 -0.02 -0.10 0.09 -0.03 0.02 35 1 0.11 -0.16 -0.03 -0.08 0.02 -0.08 0.04 0.00 0.01 36 1 -0.07 -0.05 -0.04 0.05 0.04 0.02 0.16 -0.08 0.08 37 1 0.03 0.03 -0.08 -0.02 -0.02 0.04 -0.10 -0.01 -0.08 38 1 -0.07 -0.04 -0.04 0.00 0.00 0.09 -0.21 -0.02 0.31 39 1 0.06 -0.08 -0.06 0.00 -0.02 -0.03 0.06 -0.19 -0.11 40 1 -0.05 0.12 -0.07 0.01 0.11 -0.10 0.04 0.01 -0.08 41 1 -0.15 -0.07 -0.02 -0.18 -0.10 -0.01 -0.06 -0.13 -0.02 42 1 -0.06 -0.08 0.01 -0.05 0.10 0.13 -0.03 0.02 0.06 43 1 -0.01 0.02 -0.01 -0.11 -0.03 0.10 0.08 0.03 -0.20 44 1 -0.01 0.05 -0.11 -0.08 0.15 -0.23 0.02 -0.15 0.09 45 1 0.10 -0.09 0.10 -0.08 0.02 -0.19 0.06 -0.03 0.03 46 1 0.08 0.02 -0.22 -0.07 0.02 -0.10 0.02 -0.03 -0.14 47 1 -0.01 0.02 -0.05 -0.08 0.05 0.03 -0.01 0.01 0.03 48 1 -0.03 0.04 -0.05 -0.02 -0.07 0.04 0.03 -0.06 0.05 49 1 0.03 -0.08 -0.04 -0.09 0.06 0.02 -0.05 0.08 0.02 50 1 0.00 0.00 0.00 0.01 0.02 0.00 0.04 0.13 -0.01 51 1 0.01 0.00 -0.01 -0.02 0.00 0.02 -0.11 -0.09 0.20 52 1 0.01 0.01 0.01 -0.01 0.01 0.00 -0.12 -0.01 -0.03 53 1 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.15 -0.02 -0.09 40 41 42 A A A Frequencies -- 677.5343 687.6724 693.1112 Red. masses -- 5.4515 3.7817 3.6303 Frc consts -- 1.4745 1.0537 1.0275 IR Inten -- 7.8182 7.0695 6.3693 Dip. str. -- 46.0347 41.0126 36.6605 Rot. str. -- 24.9505 18.2808 -21.1477 E-M angle -- 21.5653 37.9210 126.7663 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.03 0.01 0.01 0.03 -0.02 -0.01 0.00 2 6 -0.03 -0.02 -0.03 0.01 0.02 -0.03 -0.02 -0.02 0.02 3 6 -0.03 0.00 -0.05 0.02 0.04 -0.09 -0.06 -0.03 0.09 4 6 -0.03 -0.01 -0.03 -0.01 0.02 -0.04 -0.04 -0.01 -0.08 5 6 0.00 0.01 -0.01 0.01 0.02 -0.02 -0.01 -0.02 0.01 6 6 0.03 -0.02 0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 7 6 0.01 0.00 0.00 0.03 0.03 0.01 -0.03 -0.05 -0.02 8 6 0.00 -0.01 0.03 0.01 -0.06 0.00 0.01 0.03 0.02 9 6 0.03 0.02 -0.02 -0.01 0.00 0.00 0.05 0.02 -0.03 10 6 -0.01 0.00 0.03 0.00 0.01 -0.03 -0.01 -0.02 0.00 11 6 -0.01 0.03 0.07 0.00 -0.03 -0.03 0.00 0.00 0.02 12 6 0.09 0.06 0.01 -0.01 -0.14 0.04 0.07 0.03 0.02 13 6 0.09 0.02 -0.05 -0.01 0.02 0.06 0.08 0.02 0.04 14 6 0.03 -0.03 0.00 0.04 0.08 0.00 -0.03 -0.02 0.03 15 6 0.02 -0.01 0.04 0.05 -0.08 0.05 -0.06 0.05 -0.02 16 6 -0.03 0.11 0.08 -0.04 0.14 0.16 0.03 -0.09 -0.14 17 6 -0.04 -0.02 0.01 -0.09 -0.08 0.03 0.08 0.09 -0.05 18 6 -0.03 -0.02 -0.06 -0.07 -0.06 -0.13 0.06 0.05 0.11 19 1 0.10 -0.01 -0.06 -0.08 0.04 0.07 0.08 -0.04 0.02 20 6 0.01 0.02 0.00 0.00 -0.02 0.01 0.02 -0.01 0.00 21 16 -0.10 0.00 -0.01 0.11 0.00 0.00 0.10 -0.03 -0.01 22 6 0.18 0.07 -0.02 -0.22 0.02 0.05 -0.23 0.05 0.05 23 6 0.33 0.14 0.16 0.00 0.06 0.02 0.06 0.10 0.06 24 16 -0.15 -0.11 -0.06 -0.01 0.01 -0.02 -0.05 -0.03 -0.03 25 1 -0.05 -0.01 -0.02 -0.08 0.13 0.05 0.06 -0.14 -0.07 26 1 0.00 -0.05 -0.01 -0.01 -0.11 0.02 0.00 0.13 -0.03 27 1 -0.05 0.03 0.01 0.03 0.00 0.03 -0.07 0.00 -0.03 28 1 -0.03 0.00 -0.01 -0.01 0.01 -0.04 -0.01 0.05 -0.02 29 1 -0.04 -0.01 -0.03 0.00 0.01 -0.03 -0.11 -0.01 -0.08 30 1 0.00 0.03 -0.03 0.01 0.04 -0.04 -0.01 -0.01 0.01 31 1 0.00 0.02 0.00 0.01 0.02 0.00 0.00 -0.02 0.02 32 1 0.00 0.02 0.01 0.01 0.02 0.01 0.00 -0.01 0.01 33 1 0.04 -0.02 0.00 -0.01 0.00 0.00 0.04 -0.02 0.00 34 1 0.04 -0.02 0.00 0.02 -0.03 0.00 0.01 0.02 0.01 35 1 0.03 -0.01 0.00 0.05 -0.04 0.01 -0.04 0.05 -0.01 36 1 0.10 -0.07 0.05 0.00 0.06 -0.04 0.05 0.11 -0.01 37 1 -0.05 0.00 -0.06 0.04 0.01 0.02 -0.03 -0.04 0.10 38 1 -0.11 -0.01 0.14 0.13 0.03 -0.18 0.03 0.01 0.03 39 1 0.02 -0.09 -0.03 -0.07 0.14 0.08 -0.04 0.02 -0.03 40 1 0.03 0.00 -0.03 0.05 0.12 -0.04 -0.06 0.12 -0.09 41 1 -0.02 -0.03 0.00 -0.03 0.03 -0.02 -0.07 -0.16 -0.05 42 1 0.04 -0.04 0.03 0.17 -0.29 -0.02 -0.18 0.17 0.01 43 1 0.04 0.00 -0.14 0.06 -0.04 -0.21 -0.01 0.06 0.11 44 1 0.00 -0.13 0.07 -0.03 -0.25 0.13 0.04 0.19 -0.12 45 1 0.03 -0.02 -0.02 0.03 -0.04 -0.09 0.00 0.01 0.11 46 1 -0.01 -0.03 -0.12 -0.06 -0.09 -0.19 0.07 0.07 0.11 47 1 0.00 0.02 0.01 0.00 -0.02 0.01 -0.01 -0.01 0.03 48 1 0.02 -0.04 0.03 0.00 -0.03 0.01 0.03 -0.08 0.03 49 1 -0.03 0.04 0.02 -0.01 -0.01 0.01 -0.03 0.03 0.02 50 1 -0.05 -0.20 -0.02 -0.26 -0.11 0.07 -0.30 -0.14 0.07 51 1 0.17 0.24 -0.42 -0.16 0.05 -0.13 -0.20 0.14 -0.23 52 1 0.30 0.07 0.19 0.01 0.16 -0.29 0.08 0.23 -0.27 53 1 0.20 0.10 0.16 0.19 -0.11 0.09 0.23 -0.09 0.12 43 44 45 A A A Frequencies -- 699.4314 736.1548 758.3608 Red. masses -- 2.8551 3.4094 3.1621 Frc consts -- 0.8229 1.0886 1.0715 IR Inten -- 8.2931 5.1502 9.6001 Dip. str. -- 47.3019 27.9100 50.5018 Rot. str. -- -7.0507 -30.9977 1.3502 E-M angle -- 110.6402 155.1592 87.6763 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 -0.03 0.04 -0.03 -0.04 0.01 0.01 0.00 2 6 0.01 0.00 0.00 -0.04 -0.04 0.01 0.01 0.04 0.01 3 6 0.06 0.00 -0.02 -0.01 -0.13 -0.06 0.02 0.00 -0.02 4 6 0.07 -0.01 0.17 0.00 0.00 0.01 0.00 -0.02 -0.06 5 6 0.00 0.00 0.01 0.00 -0.05 0.08 0.00 0.00 -0.01 6 6 -0.01 0.01 0.00 -0.08 0.05 -0.01 -0.01 0.00 0.00 7 6 0.02 0.03 0.02 -0.02 -0.04 -0.03 -0.01 -0.02 -0.01 8 6 -0.03 0.03 -0.02 -0.12 0.21 0.04 -0.02 -0.03 -0.01 9 6 -0.05 -0.02 0.04 -0.07 -0.04 0.02 -0.03 -0.02 0.02 10 6 0.02 0.02 0.06 0.01 0.01 0.00 0.04 -0.05 -0.03 11 6 -0.01 0.05 0.04 0.00 0.00 0.00 0.03 -0.01 -0.06 12 6 -0.07 0.11 -0.08 -0.03 -0.01 -0.01 -0.18 0.29 -0.06 13 6 -0.09 -0.04 -0.17 -0.02 0.01 -0.01 -0.06 0.02 0.16 14 6 -0.01 -0.08 -0.04 0.04 0.06 0.03 0.06 -0.04 0.02 15 6 0.01 0.01 0.00 0.08 -0.05 0.12 0.06 0.00 -0.07 16 6 0.00 -0.01 0.01 0.09 0.13 0.02 0.00 0.03 0.03 17 6 -0.01 -0.03 0.02 0.04 0.09 -0.12 -0.02 -0.03 0.04 18 6 0.00 -0.01 -0.02 0.01 -0.06 0.01 -0.01 -0.02 0.00 19 1 -0.02 0.01 -0.16 0.00 0.02 -0.01 0.07 -0.04 0.13 20 6 -0.02 0.05 -0.01 0.07 -0.11 0.00 0.00 -0.01 0.00 21 16 0.07 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.03 0.00 22 6 -0.11 0.02 0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 23 6 0.03 0.05 0.02 0.00 0.00 0.00 0.03 0.01 0.01 24 16 0.00 -0.03 0.00 0.00 0.00 0.00 0.01 -0.04 0.01 25 1 0.00 0.04 0.04 0.06 -0.16 -0.08 -0.03 0.07 0.01 26 1 0.02 -0.05 0.02 0.22 0.04 0.02 0.01 0.02 0.02 27 1 0.06 -0.01 0.00 -0.03 -0.07 -0.15 0.04 -0.03 -0.03 28 1 0.04 -0.09 0.09 0.01 0.01 -0.01 0.09 0.18 0.01 29 1 0.19 0.00 0.15 0.01 0.02 -0.02 -0.22 -0.01 -0.07 30 1 0.00 -0.03 0.03 0.00 -0.02 0.05 0.01 0.03 -0.04 31 1 -0.01 0.01 -0.02 0.02 -0.07 0.13 0.00 -0.01 0.04 32 1 -0.01 -0.01 -0.01 0.02 -0.03 0.10 0.01 0.02 0.01 33 1 -0.03 0.02 -0.01 0.00 0.05 -0.01 0.02 0.00 0.00 34 1 -0.03 0.00 -0.01 -0.05 0.08 0.00 0.00 0.01 0.00 35 1 0.01 -0.01 0.00 -0.13 0.13 0.00 -0.02 0.03 0.01 36 1 0.00 -0.32 0.11 0.01 -0.02 0.00 -0.14 0.43 -0.11 37 1 -0.01 0.05 -0.24 0.02 0.02 -0.03 0.05 -0.11 0.45 38 1 -0.25 -0.04 0.19 -0.02 0.00 0.00 0.11 -0.03 0.20 39 1 0.14 -0.22 -0.06 0.02 -0.01 0.02 0.04 -0.03 -0.08 40 1 0.07 -0.36 0.14 0.15 0.16 -0.16 0.03 0.09 -0.07 41 1 0.09 0.18 0.10 -0.21 -0.07 -0.04 0.14 -0.24 -0.08 42 1 0.02 0.09 0.03 0.07 -0.27 0.04 0.10 -0.06 -0.09 43 1 -0.05 -0.04 0.07 -0.12 0.00 -0.20 0.01 -0.03 -0.03 44 1 -0.02 0.03 0.01 -0.02 0.16 -0.23 0.00 -0.06 0.07 45 1 -0.04 0.04 -0.07 -0.18 0.02 -0.16 -0.01 0.00 -0.02 46 1 -0.04 0.00 0.07 -0.07 -0.01 0.25 -0.01 -0.01 0.03 47 1 0.04 0.03 -0.06 0.18 -0.18 -0.04 0.01 -0.02 0.00 48 1 -0.05 0.17 -0.06 0.06 0.08 -0.03 -0.01 0.03 -0.01 49 1 0.06 -0.01 -0.04 0.16 -0.13 -0.02 0.02 -0.02 0.00 50 1 -0.08 -0.02 0.03 0.01 0.00 0.00 0.07 0.07 0.00 51 1 -0.16 0.09 -0.06 0.00 0.00 0.00 -0.14 0.08 0.04 52 1 0.05 0.13 -0.12 0.00 -0.01 0.01 0.06 0.06 0.03 53 1 0.11 -0.01 0.05 0.00 0.00 0.00 0.01 0.06 0.00 46 47 48 A A A Frequencies -- 773.0387 775.8989 809.7538 Red. masses -- 2.7438 2.8288 1.6980 Frc consts -- 0.9661 1.0034 0.6560 IR Inten -- 7.6029 9.3029 6.9321 Dip. str. -- 39.2362 47.8322 34.1524 Rot. str. -- 15.4219 12.5842 43.0741 E-M angle -- 43.0423 45.4645 41.9904 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.04 -0.01 0.04 -0.01 -0.03 -0.01 0.00 -0.03 2 6 0.01 0.15 0.02 -0.06 -0.03 -0.02 0.09 -0.05 0.03 3 6 0.10 0.07 0.03 0.12 0.00 -0.04 -0.04 -0.03 0.03 4 6 -0.06 0.01 0.02 -0.05 0.01 -0.04 -0.05 0.03 0.00 5 6 -0.01 -0.02 -0.01 0.01 0.03 0.00 0.01 0.02 -0.02 6 6 -0.02 -0.01 -0.01 0.03 0.01 0.01 -0.01 0.01 0.01 7 6 -0.07 -0.09 -0.05 0.07 0.11 0.06 0.02 0.03 0.02 8 6 -0.03 -0.16 -0.06 -0.11 0.11 0.02 0.00 0.04 -0.02 9 6 -0.14 -0.06 0.01 -0.07 -0.02 0.02 -0.10 -0.02 0.01 10 6 0.00 0.03 0.04 0.00 0.01 -0.01 0.01 0.01 0.03 11 6 0.05 0.03 -0.01 0.03 0.00 -0.01 0.04 0.01 -0.01 12 6 0.11 0.02 -0.03 0.10 0.02 0.02 0.02 0.03 -0.03 13 6 0.04 0.01 0.05 0.06 0.01 0.08 -0.01 -0.01 0.03 14 6 0.03 0.06 0.03 -0.05 0.02 0.00 0.00 0.03 0.02 15 6 0.00 -0.01 0.02 -0.06 -0.01 -0.10 0.00 0.01 0.00 16 6 0.00 -0.02 0.00 -0.07 -0.05 -0.01 0.01 -0.05 -0.02 17 6 -0.01 -0.01 -0.04 -0.03 -0.11 0.10 -0.03 0.05 0.01 18 6 0.03 -0.04 0.06 0.05 -0.02 -0.03 -0.05 0.06 -0.03 19 1 0.11 0.00 0.04 0.08 0.02 0.08 0.04 -0.02 0.02 20 6 -0.03 -0.01 0.00 0.04 -0.09 0.00 0.01 -0.06 0.00 21 16 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 25 1 -0.12 0.19 -0.04 -0.09 -0.07 -0.09 0.16 -0.04 0.10 26 1 -0.12 0.18 -0.02 0.09 0.02 -0.01 0.10 -0.11 0.05 27 1 0.17 -0.04 -0.08 0.07 0.11 -0.01 -0.02 -0.08 0.11 28 1 -0.08 -0.11 -0.19 -0.06 -0.02 -0.12 -0.08 -0.08 -0.17 29 1 0.17 0.00 0.02 0.02 -0.01 -0.03 0.13 0.01 0.02 30 1 0.04 0.13 -0.16 -0.03 -0.12 0.15 -0.01 -0.04 0.04 31 1 0.02 -0.04 0.19 -0.02 0.05 -0.19 0.00 0.02 -0.09 32 1 0.05 0.07 0.05 -0.05 -0.06 -0.06 -0.02 -0.01 -0.05 33 1 0.17 -0.05 0.02 -0.13 0.05 -0.02 -0.08 0.02 0.01 34 1 0.04 0.06 0.03 -0.05 -0.05 -0.03 -0.02 -0.02 -0.01 35 1 -0.11 0.14 0.02 0.13 -0.14 0.00 0.03 -0.06 0.00 36 1 0.04 -0.25 0.08 0.03 -0.01 -0.01 0.01 -0.13 0.05 37 1 0.02 0.07 -0.25 0.00 0.02 -0.05 0.06 0.04 -0.11 38 1 -0.13 -0.03 0.04 -0.03 -0.01 0.01 -0.02 -0.01 0.02 39 1 0.11 -0.14 -0.12 0.04 -0.05 -0.06 0.05 -0.05 -0.07 40 1 0.01 0.20 -0.08 -0.22 0.07 0.10 0.00 0.10 -0.05 41 1 -0.05 -0.10 -0.05 0.10 0.02 0.00 -0.02 -0.07 -0.03 42 1 0.02 -0.14 -0.03 -0.07 0.25 -0.01 -0.01 -0.03 -0.02 43 1 -0.11 -0.06 -0.06 -0.15 -0.16 0.19 0.33 0.23 -0.04 44 1 -0.03 0.05 -0.08 0.00 0.10 0.21 0.02 -0.32 0.05 45 1 -0.10 -0.09 0.02 -0.17 0.14 -0.27 0.33 0.03 0.22 46 1 -0.04 -0.07 0.18 -0.04 0.10 0.30 0.03 -0.14 -0.42 47 1 0.13 -0.16 0.03 0.16 -0.18 -0.01 0.15 -0.18 0.01 48 1 -0.02 0.15 0.01 0.04 0.09 0.00 0.02 0.12 0.01 49 1 0.04 0.08 0.01 0.12 -0.07 -0.01 0.07 0.00 0.00 50 1 -0.03 -0.01 -0.01 -0.04 -0.02 0.00 0.00 0.01 0.00 51 1 0.03 -0.01 -0.02 0.03 -0.01 -0.03 -0.01 0.00 0.00 52 1 0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.01 0.01 53 1 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 845.9064 858.8167 873.8939 Red. masses -- 1.7181 2.4984 1.5864 Frc consts -- 0.7243 1.0857 0.7138 IR Inten -- 5.8132 5.6711 8.1937 Dip. str. -- 27.4160 26.3438 37.4048 Rot. str. -- 30.2644 -5.6249 17.1945 E-M angle -- 45.8116 107.2463 80.5718 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 -0.02 -0.09 -0.02 0.00 0.00 0.00 0.02 3 6 -0.07 0.00 -0.02 0.19 0.07 0.04 -0.01 0.00 0.01 4 6 -0.05 0.13 -0.01 0.06 0.06 -0.01 0.01 -0.01 0.00 5 6 0.00 0.00 0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 6 6 0.02 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 7 6 0.00 0.01 0.00 -0.02 -0.04 0.00 0.00 0.01 0.00 8 6 0.06 -0.02 0.00 -0.08 0.04 0.03 0.00 0.00 0.00 9 6 0.00 0.06 -0.01 0.04 0.04 -0.02 0.00 -0.01 -0.01 10 6 0.00 -0.03 0.07 0.00 -0.05 0.04 0.00 0.00 0.01 11 6 -0.02 -0.06 0.01 -0.11 -0.04 0.04 -0.01 0.00 0.00 12 6 -0.06 0.04 -0.05 -0.07 -0.01 -0.05 0.00 -0.03 -0.01 13 6 0.00 0.02 -0.01 0.07 0.02 -0.05 0.03 -0.01 0.00 14 6 0.00 -0.03 0.00 0.03 -0.01 0.01 0.00 0.03 0.00 15 6 0.00 0.00 -0.02 0.00 -0.01 0.02 -0.01 0.00 0.00 16 6 0.00 0.04 0.00 -0.01 -0.08 0.00 -0.01 0.00 0.00 17 6 0.04 -0.01 0.02 -0.11 -0.01 -0.05 0.01 0.00 0.00 18 6 0.01 -0.02 0.01 0.01 0.04 0.03 0.00 0.00 -0.02 19 1 0.06 0.01 -0.02 0.12 0.02 -0.05 0.03 -0.01 0.00 20 6 0.04 -0.07 0.00 0.04 -0.04 0.00 -0.01 0.01 0.00 21 16 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.01 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.11 -0.10 -0.05 23 6 0.01 0.00 0.00 0.01 0.00 0.00 0.14 -0.04 -0.01 24 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 25 1 0.03 0.05 0.05 -0.19 -0.08 -0.15 0.02 -0.04 -0.01 26 1 -0.05 -0.07 0.00 -0.03 0.14 -0.06 0.02 0.04 0.00 27 1 -0.07 0.00 -0.02 0.16 0.14 -0.02 -0.01 -0.01 0.02 28 1 -0.16 -0.22 -0.37 0.06 0.05 -0.06 0.02 0.02 0.03 29 1 0.44 0.03 0.11 0.08 0.06 0.00 -0.02 0.00 -0.02 30 1 -0.01 -0.01 0.02 0.03 0.08 -0.11 0.00 -0.01 0.01 31 1 0.00 0.00 0.00 0.01 -0.01 0.08 0.00 0.00 -0.01 32 1 0.00 -0.01 0.00 0.03 0.05 0.00 0.00 0.00 -0.02 33 1 -0.01 0.00 -0.01 0.09 -0.03 0.02 -0.01 0.00 0.00 34 1 0.02 -0.02 -0.01 0.00 0.05 0.02 0.01 -0.01 0.00 35 1 0.02 -0.02 -0.01 -0.08 0.09 0.03 0.02 -0.01 0.00 36 1 0.00 -0.20 0.09 0.06 -0.02 0.04 0.02 -0.02 0.01 37 1 0.25 0.05 -0.08 0.09 -0.03 0.07 -0.02 0.00 -0.02 38 1 0.27 0.03 -0.05 0.16 0.05 -0.05 -0.03 0.00 -0.01 39 1 -0.24 0.22 0.00 -0.28 0.21 0.07 0.01 -0.01 0.02 40 1 -0.01 -0.04 0.01 0.03 0.02 -0.02 -0.01 0.06 -0.02 41 1 0.03 -0.03 0.00 -0.04 -0.02 0.00 -0.02 0.00 -0.01 42 1 -0.02 0.02 -0.01 -0.01 0.20 0.10 -0.01 -0.03 -0.01 43 1 -0.17 -0.11 0.06 0.23 0.15 -0.12 -0.02 -0.01 0.01 44 1 0.01 0.19 0.00 -0.07 -0.38 -0.04 0.02 0.04 0.02 45 1 -0.12 -0.05 -0.05 0.19 0.09 0.11 -0.03 0.00 -0.05 46 1 0.05 0.13 0.07 -0.10 -0.28 -0.04 0.00 0.03 0.02 47 1 0.00 -0.06 0.05 -0.02 0.00 0.01 0.01 -0.01 0.01 48 1 0.08 -0.17 0.06 0.05 -0.12 0.02 0.00 0.02 0.00 49 1 -0.05 0.02 0.04 -0.01 -0.02 0.01 0.00 0.03 0.00 50 1 0.02 0.03 0.00 0.03 0.03 0.00 0.21 0.32 -0.06 51 1 -0.04 0.01 0.02 -0.03 0.00 0.03 -0.42 -0.04 0.36 52 1 0.02 0.00 0.02 0.01 0.00 0.02 0.29 0.10 0.46 53 1 0.00 0.02 0.00 0.00 0.02 -0.01 -0.31 0.23 -0.13 52 53 54 A A A Frequencies -- 878.3772 888.5985 903.3002 Red. masses -- 2.5194 2.6478 2.2015 Frc consts -- 1.1453 1.2318 1.0584 IR Inten -- 3.2813 10.1198 3.0673 Dip. str. -- 14.9031 45.4331 13.5468 Rot. str. -- 16.6526 10.1322 -34.5932 E-M angle -- 52.6353 70.7717 176.0149 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.01 -0.04 0.00 0.00 -0.03 0.01 0.00 -0.01 2 6 0.03 -0.03 0.18 -0.02 -0.05 0.06 0.04 -0.04 -0.04 3 6 -0.02 -0.02 0.09 0.05 0.05 0.10 -0.01 0.05 0.06 4 6 0.10 0.01 0.01 -0.10 0.02 0.03 -0.06 -0.05 -0.05 5 6 -0.01 0.01 -0.02 -0.02 -0.01 -0.03 -0.03 0.01 -0.02 6 6 0.04 -0.03 0.01 0.00 -0.03 0.00 0.03 -0.05 0.01 7 6 -0.04 0.01 0.01 -0.05 -0.04 -0.01 -0.06 -0.01 0.01 8 6 -0.03 -0.04 -0.04 -0.01 0.03 -0.01 0.03 0.01 -0.02 9 6 0.00 -0.03 -0.06 0.02 0.07 0.03 -0.07 0.00 0.12 10 6 0.00 -0.04 0.07 -0.04 0.02 -0.09 0.06 0.04 -0.03 11 6 -0.08 0.00 -0.01 0.12 -0.03 -0.03 -0.02 0.02 0.07 12 6 -0.01 0.00 -0.05 0.07 0.06 0.15 -0.10 -0.07 -0.10 13 6 0.04 -0.01 0.03 -0.09 0.03 0.00 0.09 0.05 -0.03 14 6 0.02 0.04 0.01 0.01 -0.07 -0.06 0.02 -0.02 -0.01 15 6 -0.01 0.00 0.00 0.03 -0.02 0.04 0.00 -0.05 0.00 16 6 -0.04 -0.01 0.04 -0.01 -0.02 0.06 -0.02 0.03 0.02 17 6 0.05 0.04 0.01 0.01 0.04 -0.05 0.04 0.00 -0.03 18 6 -0.01 0.00 -0.19 -0.01 0.01 -0.11 -0.02 0.02 -0.03 19 1 0.08 -0.04 0.01 -0.24 0.06 0.03 0.24 0.16 0.00 20 6 -0.02 0.02 -0.02 0.05 -0.05 0.01 -0.01 -0.03 0.04 21 16 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 22 6 0.02 0.02 0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.00 23 6 -0.03 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 24 16 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 25 1 0.12 -0.35 -0.17 0.02 -0.20 -0.11 0.07 0.05 0.10 26 1 0.16 0.41 0.02 -0.03 0.20 -0.05 -0.11 -0.14 -0.02 27 1 -0.02 -0.06 0.19 0.03 0.07 0.18 -0.01 0.03 0.13 28 1 0.14 0.12 0.05 -0.19 -0.21 -0.09 -0.01 0.05 -0.02 29 1 0.02 0.07 -0.07 0.12 -0.08 0.18 -0.16 -0.06 -0.02 30 1 0.02 0.00 -0.01 0.06 0.09 -0.13 0.05 0.02 -0.04 31 1 0.02 -0.03 0.03 0.02 -0.04 0.15 0.01 -0.04 0.10 32 1 0.03 0.04 -0.09 0.06 0.08 -0.05 0.05 0.07 -0.12 33 1 0.03 -0.02 -0.01 0.14 -0.05 0.01 0.13 -0.05 0.00 34 1 0.08 -0.05 0.00 0.08 0.01 0.02 0.13 -0.03 0.02 35 1 0.03 -0.02 -0.01 -0.08 0.10 0.01 -0.05 0.08 -0.01 36 1 0.03 -0.11 0.08 -0.22 0.12 -0.13 0.21 0.16 -0.03 37 1 -0.01 -0.04 -0.01 0.04 0.03 0.04 -0.02 0.01 0.06 38 1 -0.05 0.02 -0.03 0.14 -0.04 0.06 -0.02 0.03 0.01 39 1 -0.15 0.05 -0.06 0.13 -0.04 -0.02 0.07 0.01 0.22 40 1 0.00 0.12 -0.05 0.02 -0.28 0.12 -0.06 -0.02 0.05 41 1 0.03 -0.06 -0.04 0.12 0.15 0.06 0.02 0.04 0.02 42 1 0.05 -0.07 -0.02 0.13 0.16 0.11 -0.02 0.39 0.15 43 1 -0.03 0.01 0.06 0.01 0.05 0.02 -0.09 -0.05 0.09 44 1 0.11 0.21 0.15 0.02 0.07 -0.03 0.02 0.19 -0.05 45 1 -0.17 0.03 -0.32 -0.06 -0.04 -0.10 -0.07 -0.11 0.02 46 1 -0.04 0.15 0.01 -0.05 -0.03 -0.07 0.03 0.09 -0.07 47 1 0.02 -0.05 0.05 -0.06 0.05 -0.03 0.09 -0.03 -0.12 48 1 0.01 0.00 0.03 0.03 -0.12 -0.01 -0.09 0.28 -0.09 49 1 -0.04 0.14 0.01 0.01 -0.14 0.00 0.18 -0.24 -0.05 50 1 -0.05 -0.07 0.01 0.02 0.04 -0.01 0.04 -0.02 0.01 51 1 0.10 0.01 -0.08 -0.07 0.00 0.04 0.00 0.00 0.00 52 1 -0.05 -0.01 -0.09 0.03 0.01 0.05 -0.03 -0.02 -0.05 53 1 0.05 -0.05 0.02 -0.03 0.02 -0.01 0.05 0.00 0.01 55 56 57 A A A Frequencies -- 930.5575 936.6378 947.1279 Red. masses -- 2.0931 2.0875 2.0123 Frc consts -- 1.0679 1.0790 1.0635 IR Inten -- 20.1504 0.9007 7.4045 Dip. str. -- 86.3868 3.8365 31.1886 Rot. str. -- -25.6340 2.2699 -28.4609 E-M angle -- 121.7424 32.4147 110.6744 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.02 -0.02 2 6 0.05 -0.01 -0.01 -0.02 0.02 -0.04 0.00 0.05 0.04 3 6 -0.02 0.01 -0.03 0.03 0.01 0.05 -0.03 -0.06 -0.06 4 6 0.13 0.05 -0.01 0.01 0.02 -0.04 0.00 0.03 -0.01 5 6 -0.01 -0.01 0.01 0.05 -0.05 0.02 -0.02 0.05 -0.01 6 6 0.00 -0.02 -0.01 -0.09 0.06 -0.03 0.07 -0.01 0.03 7 6 -0.02 0.00 -0.01 0.10 -0.07 -0.06 -0.05 0.06 0.04 8 6 -0.03 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.06 -0.03 9 6 -0.05 -0.05 -0.01 -0.01 0.00 0.06 -0.02 -0.03 0.07 10 6 -0.01 -0.05 0.00 0.01 -0.01 -0.02 0.00 0.00 -0.08 11 6 -0.11 -0.03 -0.05 -0.06 -0.02 0.02 -0.05 -0.05 0.04 12 6 0.11 0.05 0.08 0.04 0.01 -0.01 0.03 0.04 0.04 13 6 -0.01 0.03 0.03 0.04 -0.01 0.00 0.06 0.01 -0.03 14 6 -0.04 -0.02 -0.05 -0.05 -0.04 -0.04 0.01 -0.04 -0.05 15 6 0.03 -0.07 0.00 -0.03 0.08 0.01 -0.02 0.06 0.07 16 6 0.04 0.07 0.02 0.00 -0.02 -0.01 -0.01 -0.07 0.00 17 6 0.03 -0.01 -0.02 0.06 0.05 0.07 -0.03 0.05 -0.05 18 6 -0.04 0.02 0.04 -0.06 -0.06 -0.07 0.03 -0.02 0.03 19 1 -0.12 0.12 0.07 0.08 0.08 0.03 0.08 0.15 0.01 20 6 -0.04 -0.01 -0.01 -0.01 0.00 0.03 -0.03 0.01 0.03 21 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 23 6 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.09 0.08 -0.03 0.09 0.04 0.01 -0.01 -0.04 26 1 0.09 -0.15 0.05 -0.10 -0.05 -0.02 0.03 0.10 0.02 27 1 0.00 -0.05 -0.01 -0.01 0.03 0.33 0.03 -0.13 -0.27 28 1 0.18 0.16 0.01 0.02 0.04 -0.04 -0.04 -0.04 0.00 29 1 0.02 0.11 -0.10 0.00 0.01 -0.02 0.05 0.01 0.02 30 1 0.02 0.00 0.00 -0.08 0.11 -0.13 0.03 -0.13 0.16 31 1 0.00 -0.02 0.07 -0.06 0.12 -0.09 0.04 -0.07 -0.03 32 1 0.02 0.02 -0.01 -0.08 -0.11 0.35 0.03 0.04 -0.24 33 1 0.09 -0.04 0.01 0.01 0.00 0.03 -0.16 0.05 -0.02 34 1 0.02 0.02 0.02 -0.17 0.15 0.02 0.04 -0.13 -0.04 35 1 -0.04 0.06 0.01 -0.10 0.08 0.03 0.17 -0.18 -0.03 36 1 -0.06 -0.01 -0.01 0.10 0.10 -0.03 0.00 0.18 -0.10 37 1 0.03 -0.05 0.06 0.05 -0.01 0.07 0.11 0.01 0.11 38 1 0.02 0.01 -0.07 0.07 0.02 -0.01 0.20 0.02 0.02 39 1 -0.26 0.08 -0.18 -0.15 0.08 0.01 -0.16 0.14 0.09 40 1 -0.14 -0.15 0.16 -0.03 -0.18 0.07 0.09 -0.20 0.04 41 1 0.04 0.19 0.07 0.06 0.13 0.04 0.03 0.15 0.05 42 1 0.03 0.47 0.19 0.03 -0.41 -0.16 0.07 -0.34 -0.07 43 1 -0.05 -0.03 0.10 0.06 0.06 0.12 0.05 0.07 -0.17 44 1 -0.05 0.07 -0.17 0.11 0.09 0.16 0.00 -0.09 -0.02 45 1 0.07 -0.07 0.16 -0.05 -0.12 -0.03 -0.02 0.06 -0.06 46 1 0.02 0.01 -0.13 -0.04 -0.04 -0.08 -0.04 -0.08 0.14 47 1 0.14 -0.16 0.01 0.05 -0.01 -0.06 0.07 -0.02 -0.07 48 1 -0.03 0.19 0.00 -0.06 0.16 -0.05 -0.09 0.23 -0.06 49 1 0.06 0.08 0.00 0.10 -0.12 -0.02 0.11 -0.11 -0.03 50 1 -0.08 0.02 -0.02 -0.04 0.00 0.00 -0.01 0.01 -0.01 51 1 0.03 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.02 -0.01 52 1 0.05 0.03 0.09 0.02 0.01 0.03 0.00 -0.01 0.01 53 1 -0.10 0.00 -0.02 -0.04 0.00 -0.01 0.00 -0.01 0.00 58 59 60 A A A Frequencies -- 955.5461 961.9866 965.9632 Red. masses -- 2.2583 2.3366 2.3360 Frc consts -- 1.2149 1.2740 1.2842 IR Inten -- 3.2191 9.4622 2.6085 Dip. str. -- 13.4396 39.2400 10.7732 Rot. str. -- -13.2312 -25.2625 2.1025 E-M angle -- 115.0727 123.5923 82.5940 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.03 -0.03 0.00 0.02 -0.03 0.01 0.00 0.03 2 6 -0.02 0.09 0.10 0.03 -0.01 0.08 -0.06 0.06 -0.08 3 6 -0.02 -0.11 -0.05 -0.03 0.01 -0.02 0.04 -0.07 -0.01 4 6 -0.04 -0.02 0.03 0.01 0.00 -0.07 0.00 -0.01 -0.04 5 6 0.02 -0.03 0.07 0.00 -0.01 0.01 -0.04 0.03 0.02 6 6 -0.02 0.03 -0.04 0.01 0.01 0.00 0.04 -0.02 -0.01 7 6 0.06 0.01 -0.07 0.01 0.00 -0.01 -0.05 0.05 0.01 8 6 -0.04 -0.10 -0.04 -0.02 -0.04 -0.03 0.00 0.00 0.02 9 6 0.01 -0.02 0.01 -0.03 0.12 0.07 0.01 0.04 0.00 10 6 0.00 0.04 -0.04 0.02 -0.03 0.06 0.01 -0.01 0.07 11 6 0.03 -0.02 0.03 -0.04 0.05 -0.01 0.00 0.04 -0.03 12 6 -0.03 -0.03 0.00 0.07 -0.05 -0.06 0.01 -0.02 -0.04 13 6 0.04 0.09 -0.03 -0.11 0.07 0.00 -0.07 0.02 0.04 14 6 0.00 -0.05 0.01 0.02 -0.09 0.01 0.01 -0.01 -0.01 15 6 0.01 -0.06 -0.03 0.01 0.03 0.00 0.01 -0.02 0.00 16 6 0.04 0.08 -0.04 0.02 0.03 -0.02 -0.01 -0.06 0.01 17 6 0.00 0.02 0.08 -0.04 -0.08 0.00 0.07 0.17 0.02 18 6 -0.02 -0.02 -0.01 0.03 0.06 0.02 -0.06 -0.14 -0.03 19 1 0.08 0.13 -0.02 -0.08 0.05 -0.01 -0.07 -0.01 0.03 20 6 0.00 0.02 0.00 0.07 -0.05 0.06 0.04 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.02 -0.01 -0.01 0.02 0.04 0.00 0.01 0.03 23 6 0.00 0.01 0.01 0.02 -0.03 -0.04 0.01 -0.01 -0.03 24 16 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 25 1 -0.03 -0.09 -0.14 0.02 -0.10 -0.06 -0.09 0.18 0.04 26 1 0.11 0.29 0.04 0.10 0.14 0.03 -0.15 -0.10 -0.03 27 1 0.02 -0.19 -0.03 0.00 -0.02 -0.13 0.05 -0.11 0.05 28 1 -0.09 -0.10 0.04 0.11 0.18 -0.13 0.05 0.08 -0.06 29 1 0.02 -0.02 0.03 -0.15 -0.03 -0.01 -0.05 0.00 -0.05 30 1 -0.05 -0.05 0.10 -0.01 0.02 -0.01 0.07 -0.14 0.18 31 1 -0.03 0.03 -0.04 0.00 0.00 0.02 0.05 -0.12 0.08 32 1 -0.05 -0.09 0.15 0.00 -0.01 0.05 0.06 0.07 -0.27 33 1 0.06 -0.09 0.06 -0.03 0.01 0.00 0.06 -0.08 0.05 34 1 -0.22 0.15 0.04 -0.03 0.00 -0.01 -0.06 0.03 0.02 35 1 0.03 -0.04 0.08 0.03 -0.03 0.00 0.09 -0.09 0.06 36 1 -0.01 0.04 -0.04 0.22 -0.01 0.08 0.12 -0.10 0.09 37 1 0.04 0.04 -0.02 -0.13 -0.06 0.00 -0.06 -0.02 -0.06 38 1 0.10 0.01 -0.02 -0.20 0.01 -0.04 -0.15 0.00 -0.04 39 1 0.04 0.05 0.16 -0.03 -0.07 -0.15 0.02 -0.06 -0.13 40 1 -0.08 0.01 0.03 0.08 -0.11 -0.02 -0.01 -0.01 0.01 41 1 -0.06 -0.03 0.03 0.01 -0.09 0.01 0.10 -0.04 -0.02 42 1 -0.16 0.51 0.16 -0.04 -0.19 -0.09 0.06 0.23 0.09 43 1 0.15 0.10 0.10 -0.06 -0.09 -0.02 0.21 0.25 0.00 44 1 -0.01 -0.14 0.05 -0.08 -0.07 -0.05 0.15 0.03 0.15 45 1 0.15 0.18 -0.04 0.07 0.10 0.02 -0.09 -0.15 -0.05 46 1 -0.04 -0.11 -0.04 0.06 0.10 -0.01 -0.16 -0.27 0.06 47 1 -0.06 0.07 0.00 -0.14 0.21 -0.11 -0.11 0.12 0.00 48 1 0.00 -0.07 -0.01 -0.03 -0.13 -0.11 0.03 -0.17 -0.01 49 1 -0.04 -0.01 0.00 0.11 -0.41 -0.03 -0.03 -0.08 0.00 50 1 0.07 0.01 0.00 -0.19 -0.01 0.00 -0.11 -0.01 0.00 51 1 -0.04 -0.01 0.04 0.14 -0.05 -0.06 0.09 -0.02 -0.05 52 1 -0.03 -0.02 -0.04 0.11 0.07 0.16 0.06 0.05 0.09 53 1 0.06 0.02 0.01 -0.21 -0.02 -0.06 -0.12 -0.02 -0.04 61 62 63 A A A Frequencies -- 975.3810 979.5638 990.9995 Red. masses -- 1.4648 1.6075 2.2119 Frc consts -- 0.8210 0.9088 1.2799 IR Inten -- 1.3841 1.8035 3.4409 Dip. str. -- 5.6609 7.3449 13.8519 Rot. str. -- 7.4821 -11.0780 1.8031 E-M angle -- 76.8895 141.3811 61.6905 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 3 6 -0.01 -0.04 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.03 0.01 -0.03 0.03 0.00 0.01 5 6 0.06 0.01 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 0.01 0.09 0.00 0.00 0.01 0.00 -0.01 0.00 7 6 0.03 -0.04 0.09 0.00 0.00 0.01 -0.01 0.00 0.00 8 6 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 9 6 0.00 0.00 0.00 -0.02 0.05 0.01 -0.03 0.04 0.00 10 6 0.00 0.00 0.01 0.00 -0.03 0.03 -0.01 -0.01 0.00 11 6 0.00 0.00 0.00 -0.02 0.03 -0.03 -0.01 0.00 -0.01 12 6 0.00 -0.01 -0.01 0.04 -0.02 0.02 0.02 -0.02 0.03 13 6 -0.01 0.03 0.01 -0.01 0.03 0.00 -0.01 0.02 -0.04 14 6 0.01 -0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 0.03 15 6 0.01 -0.03 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 16 6 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 17 6 0.01 0.05 -0.02 0.01 0.01 0.00 0.01 0.00 0.02 18 6 0.00 -0.03 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 19 1 -0.01 0.04 0.01 -0.04 0.02 0.01 -0.04 -0.05 -0.06 20 6 0.01 0.00 0.00 0.02 -0.03 0.01 0.02 -0.02 0.01 21 16 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 0.01 0.00 22 6 0.00 0.01 0.01 0.01 -0.12 -0.07 -0.03 0.15 -0.15 23 6 0.01 -0.01 -0.01 -0.04 0.11 0.06 0.00 -0.16 0.15 24 16 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 25 1 -0.01 0.02 -0.01 -0.02 0.03 0.00 -0.02 0.04 0.02 26 1 0.01 0.02 0.01 0.01 -0.01 0.01 -0.01 -0.03 0.00 27 1 0.01 -0.07 -0.08 0.01 -0.03 -0.03 0.02 -0.03 0.02 28 1 0.00 0.00 0.00 0.09 0.11 -0.08 0.06 0.06 -0.01 29 1 -0.01 0.00 -0.01 -0.04 0.00 -0.01 -0.03 0.00 0.02 30 1 -0.11 0.14 -0.20 0.00 0.00 0.00 -0.01 -0.02 0.03 31 1 -0.08 0.22 -0.27 0.00 0.01 -0.02 0.00 0.00 -0.03 32 1 -0.10 -0.08 0.23 0.00 0.00 0.00 -0.01 -0.01 -0.02 33 1 -0.27 0.32 -0.18 -0.03 0.03 -0.01 0.02 0.00 -0.01 34 1 0.42 -0.29 -0.10 0.03 -0.03 -0.01 0.04 -0.01 0.00 35 1 -0.18 0.17 -0.21 0.00 0.00 -0.02 -0.02 0.03 -0.01 36 1 0.02 -0.02 0.01 0.02 -0.04 0.04 -0.03 0.01 -0.01 37 1 0.00 0.01 -0.02 -0.08 -0.04 0.00 -0.05 -0.02 0.02 38 1 -0.01 0.00 -0.02 -0.13 -0.01 -0.03 -0.03 0.00 -0.02 39 1 0.00 0.00 0.00 0.00 -0.06 -0.11 0.00 -0.01 -0.02 40 1 -0.01 -0.01 0.01 0.00 -0.05 0.02 0.06 0.08 -0.08 41 1 0.01 -0.01 0.00 0.03 0.00 0.01 -0.04 -0.10 -0.02 42 1 0.00 0.22 0.09 0.00 -0.05 -0.02 -0.09 -0.01 -0.02 43 1 0.04 0.06 -0.04 0.01 0.01 0.00 0.01 0.00 0.03 44 1 0.03 0.02 0.01 0.01 0.01 0.01 0.03 0.03 0.06 45 1 -0.05 0.00 -0.05 -0.01 -0.03 0.02 -0.01 -0.03 0.01 46 1 -0.03 -0.05 0.06 -0.01 -0.02 0.00 0.00 0.01 -0.01 47 1 -0.03 0.03 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.03 48 1 0.00 -0.04 0.00 0.01 -0.04 -0.02 0.00 -0.01 -0.02 49 1 -0.02 -0.01 0.00 0.03 -0.08 0.00 0.03 -0.09 -0.01 50 1 -0.04 0.00 0.00 0.47 0.04 0.03 0.06 0.20 -0.14 51 1 0.03 0.00 -0.02 -0.24 -0.10 0.34 -0.35 0.39 -0.20 52 1 0.02 0.01 0.04 -0.18 -0.02 -0.39 -0.21 -0.54 0.14 53 1 -0.05 -0.01 -0.01 0.47 0.15 0.09 0.13 -0.15 0.16 64 65 66 A A A Frequencies -- 994.9036 1008.1807 1020.7535 Red. masses -- 2.2672 1.7687 1.5223 Frc consts -- 1.3222 1.0592 0.9345 IR Inten -- 5.4793 9.4828 11.5212 Dip. str. -- 21.9710 37.5237 45.0283 Rot. str. -- -3.0852 -24.5481 -17.2710 E-M angle -- 95.1732 123.6028 113.6599 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 2 6 -0.03 -0.01 0.03 0.03 -0.01 0.04 -0.01 0.01 0.00 3 6 -0.01 -0.01 -0.01 -0.01 0.03 -0.05 0.05 -0.03 -0.01 4 6 -0.07 -0.03 -0.08 0.00 0.02 0.04 -0.02 -0.02 0.00 5 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.02 0.07 0.01 6 6 0.00 0.03 -0.01 0.02 0.03 0.01 -0.03 -0.08 0.00 7 6 0.03 -0.01 -0.01 0.01 0.00 -0.01 -0.04 0.01 0.03 8 6 0.05 0.03 0.00 -0.04 -0.03 -0.01 -0.07 0.00 0.00 9 6 0.07 -0.09 0.03 -0.03 0.09 -0.01 0.03 -0.02 -0.01 10 6 0.03 0.03 0.09 0.00 -0.06 -0.03 0.00 0.02 0.01 11 6 0.02 -0.01 -0.04 0.02 0.08 0.03 0.02 -0.01 0.01 12 6 -0.01 0.01 -0.08 -0.04 -0.06 -0.04 -0.01 -0.01 -0.03 13 6 -0.01 -0.03 0.13 0.07 -0.03 0.04 0.02 0.03 0.04 14 6 -0.09 0.00 -0.07 -0.07 0.00 -0.06 -0.02 -0.03 -0.02 15 6 0.04 0.00 0.03 0.00 0.02 0.02 0.00 0.04 0.01 16 6 0.02 -0.01 0.06 0.01 -0.01 0.03 0.03 0.03 -0.02 17 6 -0.04 0.00 -0.06 0.03 0.02 -0.02 0.05 -0.05 0.01 18 6 0.03 0.03 0.01 -0.03 -0.02 0.03 -0.06 0.03 0.00 19 1 0.05 0.13 0.18 0.13 0.06 0.07 0.06 0.09 0.06 20 6 -0.02 0.07 0.01 0.02 -0.05 -0.07 0.01 0.02 -0.03 21 16 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.03 -0.05 0.00 0.02 0.00 0.00 0.00 0.00 23 6 -0.01 -0.04 0.05 0.00 -0.02 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.05 -0.13 -0.05 -0.05 -0.02 -0.04 -0.09 0.03 -0.03 26 1 0.00 0.11 -0.02 0.13 0.03 0.04 0.11 -0.03 0.04 27 1 -0.05 0.07 -0.06 0.02 -0.01 -0.11 0.09 -0.10 -0.03 28 1 -0.10 -0.06 0.01 0.07 0.08 -0.20 -0.04 -0.04 0.03 29 1 0.00 0.04 -0.20 -0.04 -0.13 0.27 0.00 0.00 -0.03 30 1 0.01 0.06 -0.09 0.01 0.06 -0.08 -0.04 -0.20 0.28 31 1 -0.01 0.00 0.08 -0.01 0.00 0.08 0.02 0.00 -0.25 32 1 0.02 0.02 0.06 0.01 0.01 0.07 -0.05 -0.05 -0.19 33 1 -0.08 0.00 0.01 -0.12 0.04 0.00 0.29 -0.06 -0.02 34 1 -0.11 0.03 -0.01 -0.06 -0.03 -0.02 0.24 0.01 0.05 35 1 0.07 -0.08 0.02 0.10 -0.11 -0.01 -0.27 0.30 -0.01 36 1 0.26 -0.20 0.15 -0.09 0.15 -0.06 0.05 -0.04 0.02 37 1 0.08 0.08 -0.19 -0.20 -0.13 0.18 0.01 0.03 -0.05 38 1 -0.04 -0.01 -0.12 -0.15 0.01 0.15 0.02 0.00 -0.04 39 1 -0.02 0.00 -0.10 0.20 -0.13 0.07 0.01 0.02 0.04 40 1 -0.18 -0.24 0.22 -0.15 -0.15 0.14 -0.04 -0.08 0.05 41 1 0.15 0.25 0.06 0.09 0.19 0.04 0.04 0.06 0.03 42 1 0.25 0.08 0.07 0.13 -0.03 0.01 0.04 -0.30 -0.11 43 1 -0.01 0.01 -0.11 -0.01 0.01 0.01 -0.04 -0.06 0.22 44 1 -0.07 -0.09 -0.15 -0.01 0.03 -0.09 -0.05 0.08 -0.17 45 1 0.03 0.09 -0.03 -0.02 -0.11 0.10 0.11 -0.02 0.13 46 1 0.00 -0.03 0.04 -0.03 -0.07 -0.03 0.00 -0.02 -0.19 47 1 -0.08 0.12 -0.01 0.08 -0.20 0.14 -0.06 0.05 0.05 48 1 -0.04 0.02 -0.02 0.15 -0.20 0.14 0.05 -0.16 0.04 49 1 -0.02 0.01 -0.01 -0.14 0.29 0.05 -0.09 0.09 0.01 50 1 0.07 0.07 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 51 1 -0.13 0.11 -0.03 0.00 0.04 -0.06 0.00 0.00 0.00 52 1 -0.08 -0.16 -0.01 0.00 -0.05 0.04 0.00 -0.01 0.00 53 1 0.10 -0.02 0.06 -0.05 -0.04 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1021.8544 1027.2733 1051.0705 Red. masses -- 1.9747 2.6606 2.0225 Frc consts -- 1.2149 1.6542 1.3164 IR Inten -- 14.2154 1.8557 32.2839 Dip. str. -- 55.4979 7.2066 122.5352 Rot. str. -- -17.9437 -7.4943 57.1964 E-M angle -- 123.5759 105.5886 64.5478 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 0.03 0.00 -0.01 0.00 -0.01 -0.01 0.02 2 6 -0.05 0.05 -0.04 0.02 -0.04 -0.01 -0.07 0.03 -0.03 3 6 -0.03 -0.09 0.07 0.01 0.06 -0.01 0.04 -0.09 0.04 4 6 0.02 0.01 0.00 0.01 -0.07 0.02 0.01 0.01 0.01 5 6 0.04 0.04 0.02 -0.03 -0.04 -0.01 -0.08 -0.02 -0.03 6 6 -0.04 -0.02 -0.04 0.03 0.03 0.01 0.01 0.00 0.06 7 6 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.01 0.02 8 6 0.10 0.00 0.01 -0.01 0.04 0.01 0.07 0.02 0.01 9 6 -0.04 0.03 -0.01 -0.02 -0.05 -0.06 0.00 0.02 0.00 10 6 0.02 -0.03 0.01 0.00 0.06 0.04 0.01 -0.01 -0.01 11 6 -0.01 0.04 -0.03 0.02 -0.04 -0.04 -0.01 0.01 0.01 12 6 -0.02 -0.03 0.02 -0.05 -0.03 0.04 0.02 -0.02 0.00 13 6 0.00 0.06 0.02 0.01 0.26 0.03 0.00 -0.01 -0.01 14 6 0.04 -0.03 -0.04 0.07 -0.16 0.01 -0.10 -0.02 0.04 15 6 -0.01 -0.01 0.05 -0.03 0.06 0.01 0.06 0.04 -0.05 16 6 -0.03 -0.03 0.02 -0.01 -0.02 -0.02 0.11 0.08 -0.06 17 6 -0.07 -0.02 -0.05 0.00 0.01 0.02 0.00 -0.05 0.06 18 6 0.09 0.06 -0.04 -0.01 -0.03 0.01 0.00 0.01 -0.05 19 1 -0.03 0.14 0.06 0.02 0.32 0.05 0.02 -0.01 -0.01 20 6 -0.03 -0.04 -0.04 -0.03 -0.01 -0.07 -0.02 -0.02 -0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.10 0.04 0.06 0.00 -0.01 0.01 0.03 -0.01 0.00 26 1 -0.29 0.03 -0.08 0.08 -0.07 0.01 -0.28 0.09 -0.09 27 1 -0.08 -0.01 0.11 -0.02 0.10 0.02 0.04 -0.12 0.10 28 1 0.09 0.10 -0.12 0.03 0.02 0.15 0.01 0.01 -0.03 29 1 -0.04 -0.03 0.08 -0.07 0.03 -0.15 -0.01 -0.03 0.07 30 1 -0.08 -0.14 0.21 0.06 0.12 -0.17 0.14 0.09 -0.16 31 1 -0.01 0.07 -0.30 0.01 -0.05 0.22 0.04 -0.15 0.37 32 1 -0.09 -0.11 -0.02 0.06 0.07 0.03 0.12 0.16 -0.14 33 1 0.20 -0.10 0.04 -0.15 0.05 -0.01 -0.15 0.14 -0.07 34 1 -0.05 0.13 0.05 -0.05 -0.05 -0.03 0.18 -0.16 -0.05 35 1 -0.12 0.13 0.06 0.13 -0.14 -0.02 -0.01 0.01 -0.09 36 1 -0.06 0.02 0.00 -0.01 -0.18 0.07 0.02 0.03 -0.01 37 1 -0.10 -0.07 0.06 -0.02 0.08 -0.18 -0.03 -0.03 0.04 38 1 -0.14 0.00 0.00 -0.01 -0.02 -0.25 -0.03 0.01 0.01 39 1 0.09 -0.09 -0.03 0.05 0.04 0.12 0.00 -0.02 0.00 40 1 0.09 -0.13 0.02 0.06 -0.11 -0.02 -0.12 0.00 0.04 41 1 0.07 0.07 0.02 0.08 -0.13 0.03 -0.17 0.01 0.05 42 1 0.02 0.04 0.08 -0.11 -0.23 -0.10 -0.03 -0.14 -0.13 43 1 -0.01 0.00 -0.18 0.00 0.01 -0.01 0.09 0.02 0.21 44 1 -0.02 -0.09 0.03 0.05 0.02 0.11 -0.08 -0.09 -0.11 45 1 0.04 0.25 -0.20 -0.06 -0.09 0.03 0.18 0.32 -0.15 46 1 0.05 0.12 0.11 -0.01 -0.01 0.03 -0.03 -0.05 -0.03 47 1 0.15 -0.24 0.07 0.11 -0.22 0.10 0.10 -0.13 0.01 48 1 0.05 0.09 0.08 0.07 0.00 0.10 0.00 0.12 0.03 49 1 -0.03 0.21 0.02 -0.10 0.30 0.02 0.02 0.08 0.01 50 1 -0.02 -0.01 0.00 -0.04 0.01 0.00 0.00 0.01 0.00 51 1 0.01 0.01 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.01 52 1 0.00 -0.02 0.02 0.00 -0.03 0.05 -0.01 -0.01 0.00 53 1 -0.03 -0.01 0.00 -0.04 0.01 -0.02 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1069.9882 1079.4836 1091.8367 Red. masses -- 2.1053 2.1338 2.2472 Frc consts -- 1.4201 1.4650 1.5784 IR Inten -- 21.2923 26.6526 2.4544 Dip. str. -- 79.3872 98.4988 8.9680 Rot. str. -- -17.8710 -3.6973 3.2669 E-M angle -- 108.2944 96.9707 84.4970 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 2 6 -0.05 -0.04 0.06 0.00 -0.05 0.04 -0.06 0.01 0.02 3 6 0.02 0.07 -0.08 -0.02 0.10 -0.06 0.08 -0.06 0.00 4 6 0.03 0.04 -0.06 -0.06 -0.06 0.07 -0.06 -0.04 0.03 5 6 0.02 0.01 0.03 0.01 0.01 0.02 0.02 -0.01 0.01 6 6 -0.01 -0.04 0.00 -0.02 -0.05 -0.01 0.04 0.06 0.02 7 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 -0.02 -0.01 -0.03 8 6 0.13 0.02 -0.01 0.09 0.03 -0.01 0.05 0.01 0.00 9 6 0.02 0.02 -0.01 0.00 0.02 0.01 0.01 0.03 0.00 10 6 -0.07 -0.03 0.06 0.12 0.03 -0.03 0.10 0.02 0.03 11 6 0.07 0.01 -0.04 -0.10 0.01 -0.01 -0.05 0.01 -0.09 12 6 -0.10 -0.01 0.07 0.08 0.01 -0.04 -0.04 0.03 0.07 13 6 0.06 -0.01 -0.01 -0.07 -0.01 0.00 0.02 -0.03 -0.01 14 6 -0.01 0.01 -0.01 -0.01 0.01 0.02 0.09 0.04 -0.04 15 6 0.00 0.01 0.00 0.03 -0.01 -0.01 -0.09 -0.04 0.03 16 6 0.03 0.01 -0.03 0.04 -0.01 -0.03 -0.08 0.04 0.01 17 6 0.01 0.01 0.05 -0.03 0.03 0.05 0.09 -0.05 -0.03 18 6 -0.04 -0.06 0.02 0.00 -0.07 0.01 -0.08 0.06 0.02 19 1 -0.01 -0.01 -0.01 -0.11 -0.03 0.00 -0.12 -0.05 -0.01 20 6 -0.05 -0.02 0.06 -0.03 -0.02 -0.04 -0.01 -0.01 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.01 23 6 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.04 -0.19 -0.13 0.04 -0.16 -0.06 -0.07 -0.07 -0.09 26 1 -0.03 0.21 -0.05 0.03 0.11 -0.02 -0.20 0.16 -0.08 27 1 0.00 0.15 -0.28 -0.07 0.22 -0.20 0.16 -0.19 -0.13 28 1 0.07 0.10 -0.10 -0.08 -0.11 0.07 -0.04 -0.03 -0.03 29 1 0.04 0.09 -0.14 -0.07 -0.16 0.23 -0.04 -0.09 0.10 30 1 -0.06 -0.04 0.09 -0.04 -0.04 0.07 -0.05 0.01 -0.01 31 1 -0.01 0.04 -0.10 -0.01 0.03 -0.07 -0.02 0.04 -0.06 32 1 -0.04 -0.06 0.04 -0.03 -0.04 0.02 -0.03 -0.05 0.09 33 1 0.10 -0.01 -0.02 0.18 -0.04 -0.02 -0.23 0.06 0.01 34 1 0.11 -0.01 0.01 0.12 0.03 0.03 -0.10 -0.08 -0.05 35 1 -0.10 0.11 -0.02 -0.15 0.16 0.00 0.20 -0.21 -0.03 36 1 -0.28 -0.20 0.06 0.39 0.20 -0.03 0.20 0.04 0.03 37 1 -0.13 -0.03 -0.09 0.18 0.03 0.11 0.17 0.03 0.02 38 1 -0.06 -0.04 0.02 -0.05 0.03 -0.10 -0.13 0.00 -0.12 39 1 0.17 -0.10 -0.02 -0.17 0.06 -0.07 -0.07 0.00 -0.13 40 1 0.00 -0.02 0.00 0.05 0.00 -0.03 0.18 -0.01 -0.07 41 1 -0.02 0.04 0.01 -0.07 -0.02 0.00 0.11 0.03 -0.05 42 1 -0.06 -0.04 -0.02 -0.04 0.05 0.00 -0.13 -0.04 0.03 43 1 0.08 0.06 0.12 0.09 0.08 -0.01 -0.08 -0.09 0.27 44 1 -0.01 -0.04 0.00 0.01 -0.11 0.11 -0.02 0.19 -0.20 45 1 -0.04 -0.10 0.05 -0.11 -0.10 -0.04 0.15 -0.02 0.20 46 1 -0.10 -0.18 0.03 -0.07 -0.11 0.13 -0.03 -0.10 -0.24 47 1 0.14 -0.08 -0.12 0.11 -0.20 0.07 0.03 -0.05 0.00 48 1 -0.13 0.37 -0.08 0.05 0.07 0.08 0.00 0.06 0.01 49 1 0.21 -0.17 -0.03 -0.05 0.22 0.02 0.02 0.02 0.00 50 1 -0.02 -0.04 0.02 0.01 0.03 -0.02 -0.01 -0.02 0.01 51 1 0.00 0.03 -0.05 0.00 -0.03 0.04 -0.01 0.02 -0.02 52 1 0.01 -0.01 0.03 -0.01 0.01 -0.02 0.01 0.02 0.00 53 1 -0.06 -0.03 -0.01 0.04 0.02 0.01 -0.02 -0.02 0.00 73 74 75 A A A Frequencies -- 1103.5319 1104.1352 1131.6592 Red. masses -- 2.7923 2.5059 1.2089 Frc consts -- 2.0035 1.8000 0.9122 IR Inten -- 16.9288 2.8946 8.5647 Dip. str. -- 61.1998 10.4587 30.1930 Rot. str. -- -0.1154 -21.7406 48.0846 E-M angle -- 90.0581 157.4593 32.5524 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.05 0.00 -0.02 0.01 0.02 0.01 0.01 0.00 0.00 3 6 -0.04 0.03 0.01 -0.02 -0.02 0.00 -0.01 0.01 0.00 4 6 -0.08 0.00 0.00 0.00 -0.10 0.04 0.02 -0.02 -0.01 5 6 -0.03 -0.02 0.00 0.01 0.02 -0.01 0.00 -0.01 0.01 6 6 -0.01 -0.04 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 7 6 0.00 0.04 0.00 0.02 -0.03 0.03 -0.01 0.02 -0.02 8 6 -0.09 -0.02 -0.01 -0.01 -0.04 -0.01 -0.01 -0.01 0.00 9 6 0.00 -0.06 0.05 -0.06 0.14 -0.06 -0.01 0.04 0.00 10 6 0.11 -0.04 0.05 0.05 0.08 0.03 -0.02 0.03 0.01 11 6 -0.05 0.06 -0.15 -0.02 -0.06 -0.07 0.01 -0.04 0.01 12 6 -0.11 0.01 0.17 -0.06 0.05 0.10 0.01 0.02 -0.02 13 6 0.13 -0.04 -0.04 0.10 0.00 -0.05 0.00 -0.02 0.02 14 6 0.00 0.02 -0.03 -0.12 -0.03 0.05 0.02 0.02 -0.03 15 6 -0.01 0.00 0.04 0.08 0.06 -0.06 -0.02 -0.02 0.03 16 6 0.06 0.01 -0.08 0.00 -0.03 0.08 0.01 0.01 -0.03 17 6 -0.06 0.01 0.05 0.00 0.02 -0.04 -0.01 0.00 0.01 18 6 0.05 -0.03 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 19 1 0.01 0.11 0.03 0.01 -0.35 -0.17 -0.05 -0.01 0.03 20 6 0.04 0.05 0.00 0.02 -0.05 0.03 0.01 -0.01 -0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 22 6 0.01 0.00 0.02 0.01 0.00 0.01 0.02 0.00 -0.04 23 6 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.02 -0.02 -0.01 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 25 1 0.03 0.08 0.07 -0.03 0.04 -0.01 0.01 0.02 0.02 26 1 0.15 -0.14 0.06 0.00 0.00 0.01 -0.01 -0.01 0.00 27 1 -0.07 0.05 0.18 0.00 -0.06 -0.02 -0.01 0.00 0.04 28 1 -0.02 0.03 -0.25 0.06 0.05 0.12 0.04 0.03 0.05 29 1 0.05 -0.02 0.02 -0.18 -0.09 0.04 -0.08 -0.02 0.00 30 1 0.05 0.04 -0.07 0.00 -0.04 0.05 0.00 0.02 -0.02 31 1 0.01 -0.05 0.16 0.00 0.01 -0.10 0.00 0.00 0.04 32 1 0.05 0.06 -0.01 -0.01 0.00 -0.06 0.00 0.00 0.04 33 1 0.08 0.01 -0.03 0.05 -0.05 0.03 0.01 0.01 -0.01 34 1 0.13 -0.02 0.01 -0.08 0.07 0.02 0.05 -0.02 0.00 35 1 -0.11 0.11 -0.02 -0.01 0.01 0.05 -0.02 0.02 -0.01 36 1 0.04 -0.01 0.03 0.08 -0.12 0.06 0.03 -0.05 0.02 37 1 0.19 -0.02 0.07 0.02 0.09 -0.14 -0.07 0.03 -0.07 38 1 -0.26 -0.01 -0.05 -0.04 -0.02 -0.34 0.05 -0.01 -0.09 39 1 0.03 -0.09 -0.23 -0.04 0.09 0.10 -0.01 0.05 0.10 40 1 0.07 -0.06 -0.02 -0.40 0.13 0.13 0.04 -0.04 0.00 41 1 -0.15 0.19 0.06 0.00 -0.11 0.01 0.04 0.07 -0.01 42 1 -0.21 -0.03 0.01 0.36 0.01 -0.05 -0.07 -0.01 0.03 43 1 0.06 0.05 -0.07 -0.03 -0.01 -0.14 0.02 0.01 0.02 44 1 0.01 -0.14 0.16 0.00 0.01 -0.06 -0.01 -0.03 0.00 45 1 -0.03 0.11 -0.15 -0.04 -0.06 0.01 0.02 0.07 -0.04 46 1 0.04 0.09 0.13 0.02 0.04 0.00 -0.01 0.00 0.04 47 1 -0.18 0.22 0.01 0.03 -0.03 -0.04 0.01 -0.03 0.02 48 1 0.02 -0.22 -0.02 -0.02 0.03 -0.04 0.02 -0.02 0.02 49 1 -0.09 -0.07 0.00 0.08 -0.15 -0.01 -0.01 0.02 0.00 50 1 -0.01 -0.05 0.03 -0.01 -0.02 0.01 0.40 -0.30 0.14 51 1 -0.03 0.06 -0.05 -0.02 0.03 -0.03 -0.22 0.21 -0.13 52 1 0.00 -0.01 0.03 0.02 0.02 0.01 0.20 0.41 -0.11 53 1 -0.06 -0.04 -0.01 -0.03 -0.01 -0.01 -0.25 -0.47 0.09 76 77 78 A A A Frequencies -- 1137.6535 1164.2559 1166.9311 Red. masses -- 2.0112 1.6024 1.5166 Frc consts -- 1.5337 1.2797 1.2168 IR Inten -- 11.4975 1.2595 0.4882 Dip. str. -- 40.3180 4.3158 1.6690 Rot. str. -- -86.5085 -2.4290 -0.3054 E-M angle -- 138.1373 104.5397 92.2703 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 2 6 0.03 0.00 -0.01 -0.02 0.02 0.02 -0.01 0.02 0.00 3 6 -0.02 0.01 0.01 0.02 -0.03 -0.02 -0.01 -0.03 -0.06 4 6 0.04 -0.06 -0.02 -0.02 0.02 -0.03 -0.02 0.00 0.03 5 6 0.00 -0.03 0.02 -0.04 0.03 -0.02 -0.02 -0.04 0.00 6 6 0.01 -0.03 0.02 -0.03 0.01 0.00 -0.01 -0.03 0.00 7 6 -0.02 0.06 -0.04 0.06 -0.05 0.05 0.02 0.08 0.00 8 6 -0.04 -0.02 0.00 -0.04 -0.04 0.00 0.01 -0.03 0.00 9 6 -0.02 0.12 0.00 0.13 0.06 0.00 0.02 0.02 -0.09 10 6 -0.05 0.07 0.02 -0.01 -0.01 0.03 0.03 -0.02 -0.01 11 6 0.04 -0.08 0.02 0.03 0.00 -0.01 -0.02 0.04 0.00 12 6 -0.01 0.07 -0.03 -0.02 0.00 -0.01 0.00 -0.03 -0.02 13 6 0.02 -0.08 0.04 -0.02 -0.02 0.00 0.00 0.05 0.02 14 6 0.04 0.05 -0.08 0.00 0.01 0.00 0.03 -0.01 -0.02 15 6 -0.06 -0.04 0.07 0.00 -0.02 0.00 -0.05 0.00 0.02 16 6 0.02 0.02 -0.06 0.01 -0.01 -0.03 -0.04 -0.03 0.03 17 6 -0.02 -0.01 0.03 -0.01 0.01 0.01 0.03 0.00 -0.04 18 6 0.02 -0.03 0.00 -0.01 0.02 0.01 0.01 -0.02 0.04 19 1 -0.06 -0.06 0.05 -0.08 0.06 0.04 -0.08 -0.16 -0.05 20 6 0.01 -0.03 -0.01 -0.07 -0.03 0.00 -0.02 -0.01 0.04 21 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 23 6 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 24 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.06 0.04 -0.22 0.06 -0.09 -0.05 0.03 -0.03 26 1 -0.03 -0.04 0.00 0.28 -0.06 0.11 0.27 -0.08 0.09 27 1 -0.02 -0.02 0.11 0.02 -0.07 0.18 -0.18 0.19 0.43 28 1 0.08 0.08 0.12 -0.08 -0.07 0.07 -0.09 -0.12 0.11 29 1 -0.19 -0.06 0.00 -0.01 -0.07 0.11 0.07 0.02 0.00 30 1 -0.01 0.04 -0.05 0.10 -0.04 0.03 0.03 0.08 -0.11 31 1 -0.01 0.01 0.08 0.04 -0.10 0.09 -0.02 0.00 0.14 32 1 0.00 -0.01 0.10 0.05 0.09 -0.19 0.04 0.05 0.07 33 1 0.02 0.03 -0.03 -0.03 0.02 -0.01 0.11 -0.01 -0.02 34 1 0.11 -0.05 0.00 -0.02 0.02 0.00 0.10 0.02 0.03 35 1 -0.04 0.04 -0.04 -0.04 0.04 0.00 -0.09 0.09 0.01 36 1 0.07 -0.12 0.06 0.21 0.01 0.05 -0.02 0.05 -0.02 37 1 -0.17 0.06 -0.17 -0.07 -0.02 -0.02 0.14 0.00 0.07 38 1 0.12 -0.02 -0.20 -0.04 -0.01 -0.06 -0.02 0.01 0.15 39 1 -0.03 0.10 0.14 0.00 -0.03 -0.09 0.01 -0.04 -0.07 40 1 0.13 -0.11 -0.01 0.17 -0.07 -0.06 -0.12 0.07 0.05 41 1 0.11 0.17 -0.02 -0.09 0.04 0.02 0.22 -0.08 -0.06 42 1 -0.14 -0.02 0.07 -0.13 0.07 0.02 0.09 -0.07 0.00 43 1 0.05 0.03 0.06 -0.11 -0.08 -0.26 0.01 0.01 0.12 44 1 -0.03 -0.07 -0.01 0.09 0.05 0.21 -0.07 0.00 -0.24 45 1 0.07 0.18 -0.11 -0.05 -0.14 0.10 0.17 0.30 -0.08 46 1 -0.01 -0.01 0.09 0.13 0.23 -0.12 -0.05 -0.14 0.07 47 1 0.04 -0.08 0.03 0.20 -0.24 -0.03 0.06 -0.02 -0.08 48 1 0.04 -0.03 0.03 -0.04 0.29 0.03 -0.08 0.14 -0.06 49 1 0.00 0.02 0.01 0.15 0.07 -0.02 0.12 -0.13 -0.02 50 1 -0.29 0.22 -0.10 0.00 -0.02 0.01 0.02 -0.01 0.00 51 1 0.15 -0.13 0.08 -0.06 0.05 -0.03 0.01 -0.01 0.01 52 1 -0.11 -0.21 0.06 -0.02 -0.04 0.01 0.00 -0.01 0.00 53 1 0.20 0.35 -0.07 -0.02 0.00 -0.01 -0.01 -0.02 0.01 79 80 81 A A A Frequencies -- 1174.8393 1188.0178 1193.8219 Red. masses -- 1.3968 2.1379 1.9697 Frc consts -- 1.1359 1.7778 1.6540 IR Inten -- 1.1543 59.2336 9.0532 Dip. str. -- 3.9198 198.9080 30.2531 Rot. str. -- -10.6009 -12.7159 -30.9397 E-M angle -- 144.4645 94.2440 136.4322 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 0.01 -0.02 2 6 0.01 0.00 0.00 -0.07 0.01 0.04 0.00 0.01 0.00 3 6 -0.01 0.01 0.00 0.03 -0.03 -0.09 -0.02 0.00 -0.02 4 6 0.01 0.00 0.00 0.02 -0.02 0.00 0.00 0.04 -0.06 5 6 0.01 -0.01 0.00 -0.07 0.03 -0.02 0.03 -0.03 -0.01 6 6 0.01 0.00 0.00 -0.05 0.01 0.00 0.01 -0.01 -0.02 7 6 -0.01 0.01 -0.01 0.13 -0.05 0.05 -0.04 0.05 0.02 8 6 0.00 0.00 0.00 0.13 0.01 -0.01 -0.02 -0.02 -0.01 9 6 0.00 0.00 0.01 -0.11 -0.04 0.06 0.07 -0.02 0.14 10 6 -0.01 0.00 -0.01 0.00 0.03 -0.01 -0.03 0.00 0.02 11 6 0.00 -0.01 0.01 -0.01 -0.04 0.01 0.04 -0.04 -0.01 12 6 0.03 0.00 -0.01 0.03 0.04 0.01 -0.02 0.03 0.06 13 6 -0.01 0.00 0.00 0.00 -0.03 -0.02 -0.04 -0.03 -0.08 14 6 0.00 0.00 0.01 0.02 0.02 -0.01 0.00 0.01 0.08 15 6 0.00 0.00 0.00 -0.04 -0.01 0.00 0.02 0.01 -0.07 16 6 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.06 -0.03 0.07 17 6 0.00 0.00 0.00 0.03 0.00 -0.02 0.04 0.00 -0.04 18 6 0.00 0.00 0.00 -0.03 0.01 0.04 0.02 -0.01 0.01 19 1 0.00 0.00 0.00 0.08 0.05 0.00 0.19 0.17 -0.03 20 6 0.00 0.00 -0.01 0.05 0.02 -0.02 -0.03 0.00 -0.05 21 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 -0.07 0.10 0.00 -0.01 0.01 0.00 0.00 -0.01 23 6 0.01 0.08 -0.10 0.00 0.00 -0.01 0.00 -0.01 0.01 24 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.03 0.00 0.02 0.01 -0.12 -0.07 0.03 0.01 0.03 26 1 -0.03 0.00 -0.01 0.18 0.07 0.06 0.12 -0.05 0.05 27 1 0.00 0.00 -0.02 -0.18 0.31 0.25 -0.09 0.10 0.15 28 1 -0.01 -0.01 0.03 0.17 0.20 -0.23 0.03 0.06 -0.15 29 1 0.00 0.01 -0.01 -0.08 -0.03 0.02 -0.05 -0.06 0.12 30 1 -0.02 0.01 -0.01 0.15 -0.04 0.03 -0.05 0.07 -0.09 31 1 -0.01 0.02 -0.02 0.06 -0.16 0.16 -0.04 0.10 -0.04 32 1 -0.01 -0.02 0.04 0.09 0.14 -0.26 -0.01 -0.03 0.14 33 1 0.01 -0.01 0.00 -0.01 0.05 -0.03 0.08 -0.07 0.03 34 1 0.00 0.00 0.00 0.02 0.04 0.01 -0.02 0.05 0.02 35 1 0.01 -0.01 0.00 -0.11 0.11 -0.01 0.02 -0.02 0.05 36 1 0.04 0.02 0.00 -0.14 -0.04 -0.02 0.25 0.02 0.04 37 1 0.00 0.00 0.00 -0.13 0.00 -0.05 -0.29 -0.06 -0.05 38 1 0.02 0.00 0.02 0.02 0.00 -0.17 -0.08 -0.03 -0.28 39 1 -0.03 0.01 -0.04 0.01 0.07 0.20 -0.01 0.01 -0.04 40 1 0.00 0.01 0.00 0.07 -0.01 -0.03 0.16 0.03 -0.08 41 1 0.01 -0.02 -0.01 0.01 0.01 -0.01 -0.17 -0.13 0.00 42 1 0.03 0.00 0.00 -0.09 0.02 0.01 0.10 0.00 -0.07 43 1 0.02 0.01 0.04 -0.08 -0.06 -0.07 0.07 0.05 0.22 44 1 -0.02 -0.01 -0.04 0.05 0.09 0.03 -0.08 0.00 -0.28 45 1 0.01 0.03 -0.02 0.06 0.00 0.10 0.09 0.17 -0.07 46 1 -0.02 -0.04 0.02 -0.01 -0.03 -0.05 -0.10 -0.20 0.09 47 1 0.00 -0.01 0.01 -0.16 0.15 0.06 0.04 -0.13 0.09 48 1 0.01 -0.02 0.01 0.05 -0.21 0.00 0.06 0.04 0.10 49 1 -0.02 0.02 0.00 -0.16 0.01 0.02 -0.05 0.21 0.01 50 1 0.00 -0.20 0.13 -0.03 0.00 0.00 -0.01 0.02 -0.01 51 1 -0.50 0.44 -0.26 -0.04 0.04 -0.03 0.03 -0.02 0.02 52 1 -0.28 -0.51 0.11 -0.02 -0.03 0.01 0.04 0.07 -0.01 53 1 -0.11 0.06 -0.11 0.01 0.04 -0.02 0.01 -0.01 0.01 82 83 84 A A A Frequencies -- 1210.6381 1225.0881 1230.8865 Red. masses -- 1.6943 1.8035 1.4251 Frc consts -- 1.4631 1.5948 1.2721 IR Inten -- 3.8734 1.3386 0.3930 Dip. str. -- 12.7640 4.3590 1.2737 Rot. str. -- 33.6464 -1.9789 5.4723 E-M angle -- 19.7656 95.9034 58.5050 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 -0.03 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.00 0.01 3 6 0.04 -0.05 -0.04 -0.03 -0.04 0.03 0.00 0.01 -0.03 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.08 -0.05 5 6 0.02 -0.08 0.00 -0.01 -0.04 -0.07 0.00 0.00 0.00 6 6 0.01 -0.05 -0.02 -0.02 -0.02 -0.08 0.00 0.00 0.00 7 6 -0.05 0.17 0.00 0.07 0.05 0.20 0.01 0.00 0.01 8 6 0.04 0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 9 6 -0.01 -0.02 0.02 -0.01 0.02 -0.01 -0.03 0.08 0.09 10 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.04 0.01 11 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 12 6 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.02 13 6 -0.01 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.03 -0.02 14 6 -0.02 0.00 0.01 0.01 0.01 -0.02 -0.01 0.00 0.02 15 6 0.03 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 -0.02 16 6 0.01 -0.06 -0.02 0.00 0.02 0.00 -0.01 -0.01 0.01 17 6 0.00 0.01 0.00 -0.01 -0.02 -0.04 0.02 0.01 0.00 18 6 -0.06 0.02 0.04 0.00 0.01 -0.02 -0.01 -0.01 0.01 19 1 0.04 0.01 -0.01 -0.07 0.01 0.03 0.07 0.09 0.02 20 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.05 21 16 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 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.07 -0.04 -0.06 0.12 -0.02 0.04 0.01 -0.02 -0.01 26 1 -0.13 0.10 -0.05 0.03 -0.04 0.02 -0.05 0.05 -0.02 27 1 0.14 -0.26 0.07 0.03 -0.04 -0.54 -0.02 0.01 0.09 28 1 0.04 0.05 -0.08 0.00 0.00 0.04 0.01 0.01 0.23 29 1 0.00 -0.01 0.01 -0.01 0.00 -0.02 -0.04 0.08 -0.29 30 1 -0.07 0.14 -0.20 0.05 0.19 -0.30 0.01 0.00 0.01 31 1 -0.07 0.13 0.10 -0.04 0.06 0.11 0.00 0.00 0.00 32 1 0.01 -0.02 0.29 0.09 0.11 0.07 0.00 0.00 -0.02 33 1 0.18 -0.06 -0.01 0.22 -0.18 0.07 0.01 0.00 0.00 34 1 0.09 0.05 0.05 -0.14 0.25 0.08 0.00 0.01 0.00 35 1 -0.06 0.06 0.04 -0.05 0.07 0.19 -0.01 0.01 0.00 36 1 -0.03 0.00 -0.01 -0.04 -0.02 0.00 -0.16 -0.09 0.01 37 1 -0.03 -0.01 0.00 0.06 0.02 -0.01 0.45 0.17 -0.06 38 1 -0.01 0.00 -0.05 0.03 0.00 0.06 0.18 -0.01 0.49 39 1 0.01 0.01 0.04 0.00 0.00 0.00 -0.13 -0.02 -0.32 40 1 -0.05 0.04 0.00 0.07 -0.03 -0.03 0.10 -0.06 -0.03 41 1 0.01 -0.03 0.00 -0.04 0.07 0.02 -0.12 0.01 0.02 42 1 0.12 0.00 0.01 -0.16 -0.06 -0.03 -0.01 0.03 -0.02 43 1 -0.22 -0.17 -0.45 0.14 0.11 0.31 -0.06 -0.05 -0.08 44 1 0.13 0.12 0.28 0.05 0.06 0.08 0.01 0.02 -0.03 45 1 0.06 0.00 0.13 -0.07 -0.13 0.02 0.06 0.08 0.00 46 1 0.13 0.24 -0.20 -0.05 -0.08 0.00 -0.02 -0.03 0.00 47 1 -0.03 0.02 0.02 0.01 0.00 -0.01 0.03 -0.10 0.08 48 1 0.01 -0.03 0.01 0.00 0.00 -0.01 0.08 -0.07 0.08 49 1 -0.04 0.02 0.01 0.01 -0.02 0.00 -0.07 0.15 0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 51 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 -0.04 0.04 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 0.02 85 86 87 A A A Frequencies -- 1247.8722 1257.8865 1264.3094 Red. masses -- 1.3150 1.2634 1.4533 Frc consts -- 1.2065 1.1778 1.3688 IR Inten -- 0.8243 4.1753 4.9427 Dip. str. -- 2.6352 13.2420 15.5962 Rot. str. -- -0.4120 15.7651 6.2834 E-M angle -- 94.1221 44.6439 79.0940 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 2 6 0.02 0.00 0.00 0.03 -0.01 0.00 -0.01 -0.01 0.01 3 6 -0.02 0.02 0.00 -0.02 0.04 0.00 0.02 0.00 -0.04 4 6 0.02 0.04 -0.01 -0.01 0.01 0.01 0.04 0.04 0.02 5 6 -0.03 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 6 6 -0.02 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 7 6 0.07 -0.01 -0.01 -0.02 -0.04 0.04 -0.01 0.00 0.03 8 6 -0.03 0.00 0.00 -0.03 0.00 0.00 0.04 0.02 0.00 9 6 -0.01 -0.01 0.03 0.00 0.00 -0.05 -0.10 -0.01 -0.07 10 6 -0.04 -0.01 -0.01 0.01 -0.01 0.00 -0.04 0.00 -0.02 11 6 0.04 -0.01 0.00 0.00 0.00 0.00 0.05 -0.02 0.00 12 6 -0.04 -0.01 0.04 0.00 0.01 -0.02 -0.04 -0.01 0.01 13 6 -0.01 0.01 -0.04 0.02 -0.01 0.03 0.04 0.00 0.03 14 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 -0.02 -0.01 15 6 -0.04 -0.01 0.05 0.03 0.01 -0.03 0.01 0.01 -0.03 16 6 0.02 0.01 -0.03 0.00 -0.02 0.00 -0.02 -0.02 0.02 17 6 0.01 -0.02 -0.01 0.07 -0.01 0.01 0.01 0.03 0.02 18 6 -0.03 0.01 0.01 -0.05 0.01 0.00 0.01 -0.02 0.01 19 1 0.17 -0.09 -0.09 -0.13 0.09 0.08 0.01 0.13 0.08 20 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.03 0.01 0.02 21 16 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 0.01 0.00 0.00 23 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.19 -0.05 0.08 0.11 -0.01 0.06 -0.02 -0.04 -0.04 26 1 -0.21 0.08 -0.07 -0.09 0.02 -0.03 -0.08 0.05 -0.03 27 1 0.00 0.02 -0.21 -0.05 0.09 -0.05 0.02 -0.04 0.15 28 1 -0.08 -0.11 0.16 -0.03 -0.03 0.01 -0.12 -0.18 0.28 29 1 0.04 0.02 0.02 0.01 -0.02 0.05 0.01 0.00 0.08 30 1 0.08 -0.03 0.03 -0.02 0.01 0.00 -0.02 0.02 -0.03 31 1 0.03 -0.08 0.07 0.00 0.02 -0.06 -0.01 0.03 -0.02 32 1 0.03 0.05 -0.08 -0.01 -0.01 -0.03 0.00 -0.01 0.01 33 1 0.01 0.04 -0.03 0.00 -0.04 0.03 0.01 -0.03 0.02 34 1 0.04 0.00 0.01 -0.06 0.03 0.00 -0.03 0.03 0.01 35 1 -0.06 0.06 -0.02 0.03 -0.03 0.04 0.01 -0.01 0.03 36 1 0.34 0.14 0.01 0.00 -0.02 0.00 0.44 0.11 0.02 37 1 -0.15 -0.04 -0.01 -0.03 -0.02 0.02 -0.23 -0.06 0.02 38 1 0.00 -0.03 0.00 -0.03 0.01 -0.05 0.04 -0.03 0.06 39 1 -0.11 -0.02 -0.29 0.05 0.00 0.10 -0.13 -0.01 -0.34 40 1 -0.24 0.14 0.07 0.15 -0.08 -0.07 0.08 -0.05 -0.03 41 1 0.38 -0.15 -0.10 -0.26 0.14 0.09 -0.27 0.16 0.09 42 1 0.10 -0.02 0.05 -0.11 0.04 -0.02 -0.15 0.00 -0.04 43 1 -0.08 -0.07 -0.09 -0.23 -0.21 -0.34 0.01 0.02 -0.02 44 1 0.11 0.10 0.21 0.11 0.17 0.12 -0.12 -0.11 -0.25 45 1 0.09 0.12 0.00 0.26 0.39 -0.07 -0.07 -0.09 0.00 46 1 -0.10 -0.18 0.00 -0.23 -0.40 0.04 0.13 0.21 -0.05 47 1 0.00 -0.02 0.03 0.00 0.03 -0.04 -0.06 0.10 -0.03 48 1 0.02 -0.03 0.03 -0.03 0.01 -0.03 -0.02 -0.09 -0.06 49 1 -0.03 0.04 0.00 0.03 -0.06 -0.01 -0.04 -0.09 0.01 50 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.02 -0.02 51 1 0.02 -0.02 0.02 -0.02 0.02 -0.02 -0.02 0.01 0.01 52 1 0.00 0.00 0.00 0.01 0.02 0.00 0.02 0.04 -0.01 53 1 -0.02 -0.04 0.01 0.02 0.03 -0.01 0.00 -0.02 0.01 88 89 90 A A A Frequencies -- 1279.2987 1282.3102 1287.4079 Red. masses -- 1.5228 1.3158 1.8161 Frc consts -- 1.4683 1.2748 1.7735 IR Inten -- 17.9153 5.6266 3.2701 Dip. str. -- 55.8674 17.5048 10.1332 Rot. str. -- 6.9576 -23.6914 -18.1917 E-M angle -- 86.8865 111.3921 120.0536 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 2 6 -0.06 0.04 -0.03 0.00 0.00 0.00 -0.04 -0.01 -0.01 3 6 0.03 -0.06 0.06 0.00 0.01 0.00 0.01 0.03 0.04 4 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.01 0.01 0.01 0.00 -0.01 0.04 0.01 -0.03 6 6 0.02 0.00 0.02 0.00 0.00 -0.01 0.03 0.03 -0.04 7 6 -0.07 0.03 -0.07 -0.01 -0.01 0.03 -0.11 -0.08 0.12 8 6 0.06 -0.02 0.00 0.01 0.00 0.00 0.07 0.01 0.00 9 6 -0.04 0.01 -0.02 0.00 -0.01 -0.01 -0.02 -0.01 0.05 10 6 -0.02 0.02 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 11 6 0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.01 12 6 -0.02 -0.01 0.01 0.00 0.02 0.00 0.00 -0.01 0.01 13 6 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.02 0.00 -0.02 14 6 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.01 0.01 -0.03 15 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 0.05 16 6 0.02 0.02 -0.02 0.01 0.00 -0.01 0.07 0.03 -0.06 17 6 -0.03 -0.05 -0.04 0.01 0.01 0.01 0.02 0.02 0.06 18 6 0.00 0.07 -0.01 0.00 -0.01 0.00 -0.02 -0.05 -0.03 19 1 0.05 0.04 0.02 0.04 -0.01 0.00 0.05 -0.13 -0.08 20 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 21 16 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 -0.09 0.05 -0.04 0.02 -0.01 0.01 23 6 0.00 0.01 0.00 0.07 0.08 -0.02 -0.01 -0.01 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 -0.02 -0.04 0.01 -0.01 -0.31 0.08 -0.11 26 1 0.48 -0.23 0.18 0.02 -0.01 0.00 0.38 -0.14 0.12 27 1 -0.14 0.29 -0.07 0.01 -0.01 0.01 0.02 0.02 -0.02 28 1 0.00 -0.01 0.06 0.02 0.02 -0.05 0.03 0.03 -0.02 29 1 -0.02 -0.03 0.06 -0.03 -0.04 0.07 0.01 0.03 -0.05 30 1 -0.07 -0.01 0.02 -0.01 0.01 -0.01 -0.11 0.05 -0.06 31 1 -0.02 0.04 -0.02 0.00 0.02 -0.03 -0.03 0.11 -0.16 32 1 -0.03 -0.06 0.09 0.00 -0.01 0.00 -0.04 -0.06 0.00 33 1 -0.04 0.03 -0.01 0.00 -0.02 0.02 -0.05 -0.12 0.09 34 1 0.03 -0.08 -0.03 -0.03 0.02 0.00 -0.18 0.05 -0.01 35 1 0.04 -0.04 -0.05 0.02 -0.01 0.02 0.11 -0.09 0.10 36 1 0.13 0.03 0.01 0.02 0.00 0.01 0.02 0.04 -0.01 37 1 -0.06 0.01 -0.02 -0.07 0.00 -0.02 -0.01 0.00 -0.02 38 1 0.06 -0.01 0.09 0.03 -0.01 -0.01 0.01 0.00 0.02 39 1 -0.09 0.00 -0.18 -0.01 0.02 0.02 -0.04 0.00 -0.08 40 1 0.04 -0.02 -0.03 -0.02 0.01 0.01 -0.28 0.12 0.10 41 1 -0.10 0.08 0.05 0.00 0.01 0.00 0.28 -0.08 -0.08 42 1 0.08 -0.01 0.01 -0.04 0.00 0.00 -0.07 -0.02 0.04 43 1 0.04 0.01 0.10 -0.02 -0.02 -0.05 -0.09 -0.08 -0.22 44 1 0.18 0.18 0.41 -0.02 -0.02 -0.05 -0.07 -0.08 -0.15 45 1 -0.04 -0.14 0.10 0.03 0.05 -0.03 0.12 0.25 -0.14 46 1 -0.15 -0.25 0.04 0.01 0.02 0.00 0.03 0.09 -0.01 47 1 -0.01 0.03 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 0.04 48 1 -0.01 -0.03 -0.03 0.00 0.01 0.00 0.02 -0.01 0.02 49 1 -0.02 -0.04 0.00 0.00 -0.01 0.00 -0.05 0.04 0.01 50 1 0.00 0.00 0.00 0.31 -0.22 0.14 -0.07 0.04 -0.03 51 1 0.02 -0.02 0.02 0.34 -0.36 0.19 -0.06 0.07 -0.03 52 1 -0.01 -0.02 0.00 -0.22 -0.49 0.11 0.04 0.09 -0.02 53 1 -0.03 -0.05 0.01 -0.24 -0.35 0.08 0.04 0.06 -0.01 91 92 93 A A A Frequencies -- 1302.3570 1311.8127 1313.2790 Red. masses -- 1.2752 1.2240 1.3015 Frc consts -- 1.2744 1.2410 1.3226 IR Inten -- 10.9993 2.6328 2.6933 Dip. str. -- 33.6931 8.0068 8.1815 Rot. str. -- -18.8161 -7.7788 18.9688 E-M angle -- 107.0706 142.1490 19.5817 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 2 6 0.02 -0.02 0.01 0.03 -0.02 0.01 -0.04 0.03 -0.02 3 6 -0.02 0.02 0.01 -0.02 0.01 -0.01 0.04 -0.03 0.01 4 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.02 0.01 -0.01 0.00 -0.01 0.02 0.00 8 6 0.01 0.02 0.01 -0.01 0.02 0.00 -0.03 -0.03 0.00 9 6 -0.02 0.00 -0.07 0.04 -0.05 -0.03 0.03 0.00 -0.04 10 6 0.02 0.01 0.00 -0.01 0.08 0.01 0.02 0.03 0.01 11 6 0.00 0.00 0.02 0.01 -0.02 0.01 0.00 -0.01 0.01 12 6 0.01 -0.01 0.03 -0.01 -0.02 -0.01 0.00 -0.01 0.01 13 6 -0.02 0.01 0.02 0.00 0.00 0.00 -0.02 0.01 0.00 14 6 -0.08 0.04 0.02 0.04 -0.02 0.00 -0.01 0.02 -0.01 15 6 0.00 -0.03 0.00 0.00 0.01 0.01 -0.02 -0.01 0.00 16 6 -0.01 0.02 -0.02 0.00 0.00 0.01 0.01 -0.02 0.00 17 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 0.03 0.03 0.09 18 6 -0.01 -0.03 0.01 0.00 -0.01 0.01 0.00 0.03 -0.04 19 1 0.54 0.10 0.00 -0.12 0.09 0.04 0.26 0.03 -0.02 20 6 0.01 0.00 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 -0.01 0.00 0.02 -0.02 0.00 0.01 -0.02 0.00 23 6 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.24 0.09 -0.07 -0.17 0.07 -0.03 0.47 -0.15 0.15 26 1 -0.03 0.02 -0.02 -0.09 0.05 -0.04 0.06 -0.07 0.04 27 1 0.04 -0.08 -0.02 0.03 -0.11 0.06 -0.06 0.18 -0.11 28 1 0.00 -0.01 0.01 0.17 0.18 -0.34 0.05 0.05 -0.12 29 1 -0.05 -0.06 0.09 -0.25 -0.27 0.41 -0.14 -0.14 0.20 30 1 0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 31 1 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.02 32 1 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 33 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.00 35 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.12 -0.01 -0.02 -0.07 -0.06 0.02 -0.16 -0.04 0.00 37 1 0.02 0.01 -0.01 -0.03 0.09 -0.11 0.03 0.04 -0.05 38 1 -0.03 0.00 -0.05 0.18 -0.02 0.28 0.03 0.00 0.05 39 1 -0.06 0.01 -0.10 -0.18 0.03 -0.27 -0.09 0.02 -0.12 40 1 0.46 -0.31 -0.11 -0.23 0.17 0.04 0.08 -0.08 0.01 41 1 0.19 -0.15 -0.08 -0.08 0.06 0.04 0.13 -0.09 -0.06 42 1 0.21 0.04 0.03 -0.02 -0.02 -0.01 -0.09 0.02 0.00 43 1 0.05 0.04 0.11 0.05 0.04 0.09 -0.14 -0.11 -0.29 44 1 0.05 0.04 0.10 0.05 0.05 0.09 -0.17 -0.16 -0.33 45 1 0.08 0.17 -0.06 0.04 0.08 -0.02 -0.11 -0.21 0.06 46 1 0.04 0.07 0.00 -0.01 -0.02 0.03 -0.03 -0.02 -0.02 47 1 -0.01 0.05 -0.05 0.02 0.02 -0.04 0.03 -0.01 -0.04 48 1 -0.04 0.00 -0.05 -0.03 0.03 -0.03 -0.03 0.02 -0.02 49 1 0.02 -0.06 0.00 0.02 -0.04 -0.01 0.04 -0.05 -0.01 50 1 -0.05 0.05 -0.04 -0.10 0.09 -0.06 -0.08 0.08 -0.05 51 1 -0.04 0.01 0.01 -0.05 0.03 0.02 -0.04 0.02 0.02 52 1 0.00 0.02 -0.02 0.00 0.03 -0.03 0.00 0.02 -0.03 53 1 -0.03 -0.07 0.02 -0.03 -0.08 0.03 -0.04 -0.09 0.03 94 95 96 A A A Frequencies -- 1323.8608 1333.8865 1338.6598 Red. masses -- 1.2024 1.3105 1.3644 Frc consts -- 1.2416 1.3738 1.4406 IR Inten -- 28.4431 11.1712 1.4981 Dip. str. -- 85.7120 33.4108 4.4645 Rot. str. -- -46.3648 -15.5160 3.9493 E-M angle -- 144.3450 127.8321 77.2231 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.02 0.00 3 6 0.00 0.00 0.00 -0.04 -0.01 0.01 0.05 0.00 -0.02 4 6 0.01 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.03 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 7 6 0.00 0.00 0.00 0.02 0.02 -0.01 -0.04 -0.03 0.01 8 6 0.00 0.00 0.00 0.03 0.02 0.01 -0.03 -0.02 0.00 9 6 0.00 -0.01 -0.02 -0.01 0.03 -0.03 0.01 0.03 -0.02 10 6 0.00 0.02 0.01 0.03 -0.02 0.00 0.02 -0.01 0.01 11 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.01 12 6 0.00 -0.01 0.01 0.01 0.01 0.02 0.01 0.01 0.01 13 6 -0.01 -0.01 0.00 -0.06 -0.06 -0.01 -0.04 -0.04 -0.01 14 6 0.00 0.00 0.00 0.06 -0.02 -0.02 0.05 -0.02 -0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 16 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.01 -0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 -0.05 18 6 0.00 0.00 0.00 0.04 0.06 -0.02 -0.06 -0.08 0.04 19 1 0.15 0.09 0.02 0.40 0.32 0.08 0.20 0.23 0.07 20 6 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.05 0.07 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 23 6 -0.01 -0.08 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 24 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.03 -0.01 0.01 -0.29 0.09 -0.11 0.35 -0.12 0.11 26 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 27 1 -0.01 0.02 -0.01 0.05 -0.18 0.05 -0.09 0.28 -0.03 28 1 0.02 0.02 -0.03 -0.11 -0.13 0.22 -0.08 -0.09 0.16 29 1 -0.09 -0.09 0.14 -0.02 -0.02 0.01 -0.03 -0.06 0.07 30 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 31 1 0.00 0.00 0.00 0.01 -0.01 0.04 0.00 0.02 -0.05 32 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.03 -0.01 33 1 0.00 0.00 0.00 0.02 0.01 -0.01 -0.05 -0.02 0.02 34 1 0.00 0.00 0.00 0.03 0.01 0.01 -0.05 -0.01 -0.01 35 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.03 -0.01 0.01 36 1 -0.01 -0.02 0.01 -0.22 -0.06 -0.02 -0.17 -0.07 -0.01 37 1 0.04 0.03 -0.03 0.10 -0.01 0.05 0.09 0.00 0.03 38 1 0.04 -0.01 0.09 -0.15 0.01 -0.22 -0.10 0.01 -0.14 39 1 -0.04 0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.03 40 1 -0.01 0.00 0.01 -0.30 0.19 0.08 -0.24 0.18 0.05 41 1 0.01 -0.02 -0.01 -0.08 0.08 0.03 -0.14 0.11 0.06 42 1 0.01 0.00 0.00 -0.20 -0.03 -0.02 0.06 -0.01 0.02 43 1 0.00 0.00 -0.01 -0.04 -0.04 -0.07 0.09 0.09 0.16 44 1 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 0.09 0.07 0.17 45 1 0.00 0.00 0.00 -0.09 -0.15 0.03 0.12 0.21 -0.05 46 1 0.01 0.01 -0.01 -0.15 -0.28 0.09 0.22 0.38 -0.15 47 1 0.01 0.01 -0.02 -0.03 0.03 -0.03 0.01 0.00 -0.02 48 1 -0.02 0.00 -0.02 -0.01 0.03 -0.02 0.00 0.01 0.00 49 1 0.01 -0.02 0.00 0.00 0.02 0.01 0.03 0.00 0.00 50 1 0.40 -0.44 0.27 -0.02 0.02 -0.01 -0.03 0.04 -0.02 51 1 0.10 0.02 -0.09 -0.01 0.00 0.00 -0.01 0.00 0.00 52 1 0.09 0.04 0.11 -0.01 0.00 0.00 -0.01 -0.01 -0.01 53 1 0.25 0.57 -0.19 -0.01 -0.03 0.01 -0.02 -0.04 0.01 97 98 99 A A A Frequencies -- 1344.9671 1372.8085 1377.3011 Red. masses -- 1.6604 1.3503 1.3401 Frc consts -- 1.7696 1.4993 1.4978 IR Inten -- 12.3095 0.9990 6.7554 Dip. str. -- 36.5120 2.9030 19.5672 Rot. str. -- 26.8920 -2.7176 3.1053 E-M angle -- 20.6942 105.4868 81.0313 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.00 0.00 0.00 0.11 0.00 0.03 3 6 0.01 0.01 -0.14 0.00 0.00 -0.01 0.03 -0.11 -0.01 4 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.01 0.02 5 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 6 6 0.03 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 7 6 -0.09 -0.04 0.09 -0.01 0.00 0.01 -0.04 0.01 0.02 8 6 -0.03 0.00 -0.01 0.01 0.00 0.00 -0.03 0.00 0.01 9 6 0.01 0.00 0.00 -0.02 0.00 -0.03 0.02 0.00 0.00 10 6 0.00 0.00 0.00 -0.04 0.00 0.04 -0.02 0.00 0.00 11 6 0.00 0.00 0.01 -0.06 0.00 -0.13 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.01 13 6 -0.01 0.01 0.00 -0.01 -0.04 -0.03 -0.01 0.01 0.01 14 6 -0.03 0.01 -0.02 -0.01 0.01 0.02 0.00 0.00 -0.01 15 6 0.02 -0.01 0.02 -0.01 0.00 0.01 0.01 0.00 0.00 16 6 0.06 0.04 -0.04 0.01 0.01 -0.01 0.01 0.00 0.00 17 6 -0.03 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 18 6 0.05 0.06 0.02 0.01 0.01 0.00 -0.01 0.02 -0.01 19 1 0.08 -0.09 -0.04 0.04 0.35 0.10 0.11 -0.10 -0.04 20 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 21 16 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 -0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.28 -0.15 0.05 0.00 -0.01 -0.02 -0.36 0.21 -0.07 26 1 -0.22 0.09 -0.06 0.00 -0.01 0.01 -0.34 0.18 -0.12 27 1 0.00 -0.13 0.61 0.00 0.00 0.03 -0.35 0.63 -0.07 28 1 0.00 0.00 -0.02 -0.04 -0.05 0.10 0.04 0.05 -0.07 29 1 0.00 0.01 -0.02 -0.05 -0.08 0.15 0.03 0.04 -0.05 30 1 -0.10 0.02 -0.02 0.00 0.01 -0.01 -0.04 -0.03 0.02 31 1 -0.02 0.08 -0.07 0.00 0.01 -0.01 0.00 0.02 0.05 32 1 -0.04 -0.06 -0.01 0.00 0.00 -0.01 -0.02 -0.02 0.06 33 1 -0.09 -0.07 0.05 -0.01 -0.01 0.00 -0.05 -0.03 0.02 34 1 -0.14 0.04 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 35 1 0.03 0.02 0.08 0.00 0.01 0.01 0.00 0.02 0.04 36 1 -0.01 0.02 -0.01 0.31 0.00 0.09 0.08 0.02 0.00 37 1 0.03 0.00 0.00 0.02 0.02 -0.03 0.03 0.01 0.00 38 1 -0.03 0.00 -0.04 0.29 0.01 0.39 0.02 0.00 0.01 39 1 -0.01 0.00 -0.02 0.32 -0.06 0.51 0.03 -0.01 0.03 40 1 0.01 -0.03 -0.01 -0.04 0.04 0.02 -0.02 -0.01 0.01 41 1 0.16 -0.02 -0.03 0.15 -0.14 -0.06 0.01 0.03 0.00 42 1 -0.12 -0.04 0.00 0.08 0.00 0.01 -0.11 -0.01 -0.01 43 1 0.06 0.04 0.13 0.00 0.00 -0.01 0.00 0.00 -0.04 44 1 0.09 0.04 0.22 -0.01 -0.01 -0.01 -0.02 0.00 -0.02 45 1 -0.13 -0.25 0.12 -0.02 -0.03 0.01 -0.08 -0.10 0.02 46 1 -0.11 -0.23 0.12 -0.01 -0.02 0.01 0.02 0.01 -0.09 47 1 0.01 -0.01 0.00 -0.02 0.04 -0.04 0.00 0.00 0.00 48 1 0.00 0.00 0.01 -0.03 0.01 -0.05 0.00 0.02 0.01 49 1 0.01 0.00 0.00 -0.03 0.02 0.02 0.01 0.02 0.00 50 1 0.00 0.00 0.00 -0.04 0.09 -0.04 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.02 -0.04 0.02 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1380.2459 1385.7669 1390.9531 Red. masses -- 1.3773 1.2610 1.3514 Frc consts -- 1.5459 1.4267 1.5405 IR Inten -- 0.3675 1.2907 1.4618 Dip. str. -- 1.0623 3.7156 4.1926 Rot. str. -- 3.7937 -0.0118 -12.0170 E-M angle -- 55.7075 90.0625 143.5582 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 -0.05 -0.06 0.11 -0.04 -0.01 0.02 0.02 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 8 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.04 0.04 -0.04 0.00 0.03 -0.01 0.00 0.01 -0.04 10 6 -0.01 0.01 -0.03 0.09 0.02 -0.01 -0.12 -0.03 -0.03 11 6 -0.01 -0.02 -0.02 -0.01 -0.02 0.02 0.05 0.02 0.05 12 6 0.00 -0.01 0.02 -0.01 0.00 -0.02 -0.01 0.01 -0.01 13 6 -0.05 -0.02 0.02 0.03 -0.05 -0.04 0.02 -0.03 -0.02 14 6 0.03 -0.01 -0.02 -0.03 0.01 0.04 -0.01 0.01 0.03 15 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.00 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 17 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.41 0.02 -0.01 -0.34 0.52 0.20 -0.22 0.36 0.15 20 6 0.00 -0.03 0.02 0.01 -0.02 0.01 0.01 -0.02 0.01 21 16 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 0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.11 -0.02 0.06 -0.01 0.02 0.00 0.01 0.00 0.01 26 1 0.05 0.00 0.01 -0.05 0.02 -0.02 0.01 0.00 0.00 27 1 0.06 -0.10 0.00 -0.05 0.08 0.01 0.00 0.01 0.00 28 1 0.20 0.26 -0.32 -0.03 -0.01 0.03 0.16 0.15 -0.21 29 1 0.24 0.26 -0.39 0.13 0.13 -0.20 -0.04 0.01 -0.01 30 1 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 31 1 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 32 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 33 1 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 34 1 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 35 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 36 1 0.25 0.08 -0.01 -0.22 0.00 -0.04 0.24 0.08 -0.01 37 1 -0.18 -0.03 0.00 -0.43 -0.10 -0.05 0.57 0.13 0.08 38 1 0.17 0.00 0.13 0.05 -0.01 0.06 -0.22 0.01 -0.31 39 1 0.02 -0.04 -0.01 -0.15 0.03 -0.18 0.02 -0.02 -0.07 40 1 -0.09 0.06 0.02 -0.01 0.01 0.03 -0.01 0.00 0.04 41 1 -0.13 0.13 0.05 0.22 -0.25 -0.09 0.11 -0.16 -0.06 42 1 -0.13 0.00 -0.02 0.06 -0.01 0.01 0.10 0.00 0.01 43 1 0.03 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 44 1 0.01 0.04 0.01 -0.01 -0.01 -0.02 -0.02 -0.03 -0.03 45 1 0.04 0.05 -0.01 -0.02 -0.03 0.01 0.00 -0.01 0.01 46 1 0.01 0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 0.02 47 1 -0.04 0.07 -0.10 -0.03 0.06 -0.08 -0.08 0.11 -0.08 48 1 -0.04 0.12 -0.05 -0.02 0.04 -0.03 -0.04 0.10 -0.07 49 1 0.02 0.12 0.04 0.01 0.09 0.03 -0.03 0.09 0.04 50 1 -0.01 0.00 0.00 0.02 -0.03 0.01 0.01 -0.01 0.00 51 1 -0.01 0.01 0.00 0.01 -0.01 0.01 0.02 -0.01 0.01 52 1 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 53 1 0.01 0.01 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 103 104 105 A A A Frequencies -- 1397.3501 1422.6023 1427.1364 Red. masses -- 1.3776 1.2628 1.1992 Frc consts -- 1.5848 1.5057 1.4390 IR Inten -- 4.0726 1.8914 7.7475 Dip. str. -- 11.6273 5.3040 21.6573 Rot. str. -- -0.7798 -3.2423 7.4767 E-M angle -- 91.1314 107.6589 63.3160 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 0.03 5 6 -0.02 -0.02 0.03 0.01 0.03 -0.07 0.00 0.00 0.00 6 6 0.03 -0.01 0.00 -0.08 0.07 -0.01 0.00 0.00 0.00 7 6 0.01 -0.01 0.03 0.00 -0.02 0.03 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 9 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 10 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 14 6 0.05 -0.03 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 15 6 -0.06 -0.01 0.03 -0.02 0.00 0.01 0.00 0.00 0.00 16 6 -0.04 0.03 -0.12 -0.01 0.02 -0.05 0.00 0.00 0.00 17 6 0.01 0.00 0.06 0.00 -0.01 0.02 0.00 0.00 0.00 18 6 0.01 0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 19 1 0.04 -0.03 0.00 0.00 0.00 0.00 0.02 0.19 0.06 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.10 -0.01 21 16 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.03 0.01 -0.02 0.02 0.00 0.01 -0.01 0.01 0.01 26 1 -0.04 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.02 -0.01 27 1 -0.02 0.03 0.04 -0.01 0.00 0.05 0.00 -0.01 0.00 28 1 0.00 0.00 -0.02 0.00 -0.01 0.00 0.07 0.11 -0.06 29 1 0.01 0.04 -0.06 -0.01 0.00 -0.01 0.11 0.06 -0.09 30 1 0.09 0.10 -0.10 -0.08 -0.23 0.20 0.00 -0.01 0.00 31 1 -0.05 0.02 -0.16 0.06 -0.01 0.30 0.00 0.00 0.01 32 1 0.08 0.07 -0.10 -0.11 -0.02 0.26 0.00 0.00 0.01 33 1 -0.13 0.02 -0.03 0.42 -0.14 0.15 0.00 0.00 0.00 34 1 -0.13 0.05 0.04 0.35 -0.16 -0.14 0.00 0.00 0.00 35 1 -0.06 0.12 0.01 0.24 -0.41 0.00 0.00 0.00 0.00 36 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.08 0.04 -0.01 37 1 -0.06 -0.02 0.03 0.00 0.00 0.01 0.03 0.00 0.01 38 1 0.02 0.00 0.01 0.00 0.00 0.00 -0.09 -0.03 0.02 39 1 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.04 0.10 0.04 40 1 0.00 0.09 -0.05 0.00 0.03 -0.02 -0.04 0.03 0.02 41 1 -0.29 0.17 0.12 -0.06 0.05 0.03 0.01 -0.05 -0.01 42 1 0.78 0.04 0.10 0.26 0.02 0.04 0.03 0.00 0.00 43 1 -0.06 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 44 1 -0.05 -0.10 -0.06 -0.02 0.01 -0.02 -0.01 0.01 -0.01 45 1 -0.03 -0.11 0.04 -0.05 -0.02 -0.01 0.00 0.00 0.00 46 1 -0.06 -0.08 0.06 -0.01 -0.04 -0.01 -0.01 0.00 0.01 47 1 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.34 -0.32 0.13 48 1 0.00 0.02 0.00 0.00 0.02 -0.01 0.08 -0.48 0.21 49 1 0.00 0.02 0.01 0.00 0.01 0.01 0.26 -0.48 -0.20 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 106 107 108 A A A Frequencies -- 1440.9940 1477.1648 1486.6199 Red. masses -- 1.1998 1.0806 1.0842 Frc consts -- 1.4678 1.3892 1.4118 IR Inten -- 9.5578 8.4594 8.9485 Dip. str. -- 26.4608 22.8464 24.0136 Rot. str. -- -1.4652 6.7209 -11.5519 E-M angle -- 93.3296 79.8196 123.5910 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.01 3 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.03 5 6 0.02 0.03 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.06 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 11 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 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 0.01 0.01 0.00 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 0.03 18 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 16 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 -0.04 -0.05 0.04 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.16 0.24 26 1 0.05 0.00 0.00 0.00 0.00 0.00 0.13 0.24 -0.09 27 1 0.04 -0.06 -0.03 0.00 0.00 0.00 0.00 -0.01 0.02 28 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.08 0.28 0.26 29 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.35 -0.13 0.17 30 1 -0.18 -0.34 0.30 0.00 0.00 0.00 0.02 0.00 0.00 31 1 0.09 0.00 0.49 0.00 0.00 0.00 0.00 -0.01 -0.02 32 1 -0.15 -0.05 0.35 0.00 0.00 0.00 0.00 0.00 0.01 33 1 -0.33 0.07 -0.09 0.00 0.00 0.00 -0.09 0.03 -0.04 34 1 -0.24 0.13 0.10 0.00 0.00 0.00 0.10 0.09 0.04 35 1 -0.17 0.30 0.05 0.00 0.00 0.00 0.02 -0.02 0.15 36 1 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.03 0.09 -0.01 37 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.02 0.01 -0.10 38 1 0.00 0.00 0.00 -0.03 -0.01 0.01 0.10 0.04 -0.08 39 1 0.00 0.00 0.00 -0.04 0.03 -0.03 0.05 -0.11 -0.05 40 1 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.06 0.08 41 1 -0.03 0.01 0.01 -0.01 -0.01 0.00 -0.07 -0.06 -0.03 42 1 0.08 0.01 0.01 0.00 0.00 0.00 0.04 0.00 0.00 43 1 -0.03 -0.01 0.02 0.00 0.00 0.00 0.32 0.12 -0.19 44 1 0.00 -0.05 -0.01 0.00 0.00 0.00 -0.10 0.36 -0.11 45 1 0.05 0.02 0.01 0.00 0.00 0.00 0.09 -0.05 0.08 46 1 -0.01 0.01 0.04 0.00 0.00 0.00 -0.03 0.05 0.12 47 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.10 48 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.07 -0.04 49 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.10 -0.07 0.00 50 1 0.00 0.00 0.00 0.41 0.52 0.02 0.01 0.01 0.00 51 1 0.00 0.00 0.00 0.27 0.01 -0.56 0.01 0.00 -0.01 52 1 0.00 0.00 0.00 -0.06 -0.03 -0.28 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.25 0.13 -0.05 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1487.9521 1493.4380 1497.5153 Red. masses -- 1.0802 1.0978 1.0757 Frc consts -- 1.4090 1.4427 1.4213 IR Inten -- 3.0220 1.0768 8.5943 Dip. str. -- 8.1023 2.8763 22.8954 Rot. str. -- -1.6043 4.0829 -18.2424 E-M angle -- 97.1910 60.3458 151.7991 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.05 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.02 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 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 0.01 0.02 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 18 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.05 0.02 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 21 16 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 0.02 0.03 -0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.05 -0.03 0.06 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.32 0.46 0.00 0.00 -0.01 0.00 -0.05 -0.08 26 1 0.27 0.47 -0.17 0.00 -0.01 0.00 -0.05 -0.08 0.03 27 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 28 1 -0.02 -0.03 0.00 0.00 0.01 0.01 0.01 0.02 -0.02 29 1 -0.04 0.01 -0.01 0.01 0.00 0.01 0.01 0.01 -0.01 30 1 0.05 -0.04 0.03 0.00 0.00 0.00 -0.04 0.00 0.01 31 1 -0.05 0.07 -0.04 0.00 0.00 0.00 -0.02 0.04 0.02 32 1 0.08 0.09 0.03 0.00 0.00 0.00 0.02 0.01 -0.03 33 1 0.03 -0.11 0.10 0.00 0.00 0.00 0.07 0.01 0.00 34 1 -0.11 -0.15 -0.09 0.00 0.00 0.00 -0.07 -0.03 -0.01 35 1 -0.05 0.08 -0.11 0.00 0.00 0.00 -0.01 0.00 -0.11 36 1 0.00 -0.03 0.00 0.01 -0.03 0.01 0.01 -0.13 0.02 37 1 0.00 0.00 0.03 0.00 0.00 0.03 0.00 -0.01 0.13 38 1 0.00 0.00 0.00 0.05 0.02 -0.03 0.45 0.18 -0.28 39 1 0.00 0.00 0.01 0.03 -0.05 -0.01 0.21 -0.45 -0.21 40 1 0.02 0.05 -0.06 0.01 0.02 -0.03 0.02 0.08 -0.09 41 1 0.06 0.05 0.03 0.03 0.02 0.01 0.10 0.06 0.04 42 1 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 43 1 -0.16 -0.06 0.10 0.00 0.00 0.00 -0.09 -0.03 0.05 44 1 0.05 -0.20 0.05 0.00 0.00 0.00 0.02 -0.11 0.02 45 1 -0.21 0.04 -0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 46 1 0.05 -0.12 -0.22 0.00 0.00 0.00 0.00 0.00 -0.01 47 1 0.01 -0.01 0.00 -0.02 0.00 0.03 0.03 -0.15 0.28 48 1 -0.01 0.00 -0.02 0.02 0.01 0.03 -0.03 0.08 -0.08 49 1 -0.02 -0.01 0.00 0.01 -0.02 -0.01 -0.25 -0.26 -0.02 50 1 0.00 0.00 0.00 -0.17 -0.23 0.00 0.05 0.04 0.01 51 1 0.00 0.00 0.00 -0.10 0.01 0.24 0.03 0.00 -0.05 52 1 0.00 0.00 0.00 -0.10 -0.07 -0.62 0.01 0.01 0.05 53 1 0.00 0.00 0.00 -0.56 0.32 -0.12 0.04 -0.02 0.01 112 113 114 A A A Frequencies -- 1501.5707 1503.0518 1508.8451 Red. masses -- 1.0530 1.0812 1.0661 Frc consts -- 1.3988 1.4391 1.4300 IR Inten -- 7.2808 7.1130 1.8574 Dip. str. -- 19.3439 18.8793 4.9109 Rot. str. -- 10.3170 14.1283 3.7064 E-M angle -- 48.8942 62.6117 69.8052 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.02 5 6 -0.02 0.02 0.00 0.01 0.00 0.01 0.01 0.01 0.01 6 6 0.01 0.01 -0.04 -0.01 -0.02 -0.01 -0.02 -0.02 -0.01 7 6 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 10 6 0.00 0.01 -0.01 0.00 0.03 -0.03 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 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 -0.04 -0.04 0.02 0.03 0.03 -0.01 15 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 18 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 0.00 20 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 21 16 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 -0.03 -0.04 -0.01 0.07 0.10 0.00 0.10 0.14 26 1 -0.01 -0.05 0.02 0.06 0.11 -0.04 0.08 0.15 -0.05 27 1 0.02 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 28 1 -0.02 -0.06 -0.06 -0.02 -0.03 -0.01 -0.08 -0.24 -0.17 29 1 -0.08 0.03 -0.04 -0.02 0.00 -0.01 -0.27 0.09 -0.12 30 1 0.37 0.03 -0.04 -0.08 0.05 -0.03 -0.09 0.07 -0.05 31 1 0.14 -0.33 -0.18 0.02 -0.03 0.03 0.05 -0.08 0.04 32 1 -0.15 -0.07 0.26 -0.05 -0.08 -0.08 -0.10 -0.13 -0.09 33 1 -0.32 -0.24 0.20 -0.03 0.17 -0.16 -0.05 0.22 -0.21 34 1 0.27 -0.11 -0.10 0.15 0.24 0.13 0.22 0.32 0.18 35 1 -0.04 0.14 0.44 0.08 -0.13 0.14 0.11 -0.18 0.21 36 1 0.02 -0.09 0.01 0.07 -0.35 0.04 0.00 0.01 0.00 37 1 0.00 -0.01 0.09 -0.01 -0.04 0.36 -0.01 0.00 -0.01 38 1 0.05 0.02 -0.03 -0.07 -0.02 0.04 0.06 0.02 -0.03 39 1 0.02 -0.05 -0.03 -0.03 0.07 0.01 0.03 -0.06 -0.02 40 1 0.01 0.02 -0.03 0.09 0.27 -0.35 -0.08 -0.19 0.26 41 1 0.03 0.02 0.01 0.32 0.27 0.16 -0.21 -0.21 -0.13 42 1 -0.01 0.01 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 43 1 0.03 0.01 -0.02 0.04 0.02 -0.03 -0.08 -0.03 0.06 44 1 -0.01 0.05 -0.01 -0.03 0.04 -0.05 0.04 -0.07 0.06 45 1 -0.11 0.03 -0.08 0.09 -0.04 0.07 0.01 -0.01 0.01 46 1 0.03 -0.06 -0.12 -0.02 0.06 0.10 0.00 0.00 0.00 47 1 0.01 -0.02 0.02 -0.02 0.04 -0.05 0.11 -0.09 0.01 48 1 -0.01 0.00 -0.01 0.03 -0.02 0.05 -0.09 -0.04 -0.14 49 1 -0.02 -0.02 0.00 0.08 0.05 0.00 -0.15 -0.04 0.02 50 1 0.01 0.01 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 51 1 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 53 1 0.00 0.00 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 115 116 117 A A A Frequencies -- 1511.8509 1513.6718 1518.2302 Red. masses -- 1.0545 1.0749 1.0676 Frc consts -- 1.4201 1.4510 1.4499 IR Inten -- 16.6159 2.4753 4.3633 Dip. str. -- 43.8453 6.5239 11.4652 Rot. str. -- -8.2627 -1.9393 -1.3243 E-M angle -- 96.2958 100.2255 100.3223 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 0.01 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.02 -0.02 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.03 7 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.01 0.03 8 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 6 -0.02 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.04 -0.04 0.00 0.01 -0.01 11 6 -0.02 0.01 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 -0.01 0.02 0.02 -0.01 0.00 0.01 -0.01 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 -0.01 -0.03 0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 19 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 20 6 -0.03 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 21 16 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.03 0.04 0.00 0.00 0.00 0.00 0.04 0.06 26 1 0.03 0.04 -0.01 0.00 0.00 0.00 0.02 0.07 -0.03 27 1 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 0.02 28 1 -0.02 -0.06 -0.03 -0.05 -0.14 -0.10 -0.02 -0.03 0.00 29 1 -0.08 0.01 0.00 -0.15 0.05 -0.06 -0.02 0.00 0.00 30 1 -0.02 0.01 0.00 -0.10 -0.06 0.06 0.43 -0.01 -0.02 31 1 0.00 0.01 0.01 -0.11 0.21 0.05 0.14 -0.32 -0.21 32 1 0.00 -0.01 -0.02 0.15 0.13 -0.07 -0.14 -0.03 0.36 33 1 -0.01 0.02 -0.02 -0.01 -0.13 0.13 0.24 0.12 -0.10 34 1 0.02 0.03 0.02 -0.08 -0.18 -0.10 -0.28 0.02 0.04 35 1 0.01 -0.02 0.02 -0.06 0.10 -0.06 0.01 -0.06 -0.37 36 1 0.01 -0.06 0.01 0.08 -0.42 0.05 0.02 -0.13 0.02 37 1 -0.01 0.00 0.06 -0.04 -0.05 0.45 -0.02 -0.02 0.14 38 1 0.19 0.07 -0.08 -0.02 -0.01 0.03 0.00 0.00 0.01 39 1 0.08 -0.17 -0.07 -0.01 0.03 0.00 0.00 0.00 0.00 40 1 -0.02 -0.10 0.12 -0.05 -0.14 0.18 -0.02 -0.06 0.08 41 1 -0.09 -0.10 -0.06 -0.11 -0.17 -0.10 -0.04 -0.07 -0.05 42 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.00 43 1 0.00 0.00 0.00 0.24 0.09 -0.15 0.00 0.00 0.00 44 1 0.01 0.01 0.01 -0.06 0.30 -0.05 0.01 0.00 0.01 45 1 -0.01 0.00 -0.01 0.01 0.00 0.01 0.19 -0.06 0.14 46 1 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.06 0.10 0.21 47 1 -0.34 0.22 0.06 0.07 -0.04 -0.04 0.01 0.00 -0.02 48 1 0.31 0.11 0.53 -0.05 -0.05 -0.08 -0.01 -0.01 -0.01 49 1 0.51 0.01 -0.12 -0.06 0.02 0.02 0.00 0.01 0.00 50 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1526.6361 1529.1474 1534.0158 Red. masses -- 1.0640 1.0736 1.0859 Frc consts -- 1.4610 1.4791 1.5056 IR Inten -- 11.1429 6.4722 19.3993 Dip. str. -- 29.1186 16.8854 50.4502 Rot. str. -- -3.2701 4.4371 -37.1793 E-M angle -- 101.0965 73.7573 129.9831 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.01 0.01 0.02 0.03 0.01 0.03 5 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 -0.02 0.01 0.01 -0.01 0.00 0.01 0.00 10 6 0.00 0.01 -0.02 0.01 -0.01 0.01 0.00 -0.02 0.02 11 6 0.03 -0.01 -0.02 0.01 0.00 -0.01 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 -0.01 0.00 14 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.04 0.03 18 6 0.01 0.00 0.02 -0.02 -0.01 -0.05 0.01 0.00 0.02 19 1 0.02 0.04 0.01 0.01 0.04 0.01 0.00 0.04 0.01 20 6 0.03 0.00 -0.03 0.01 0.00 -0.02 0.00 0.00 -0.01 21 16 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 -0.03 -0.04 -0.01 0.06 0.07 0.01 0.00 0.01 26 1 -0.02 -0.05 0.02 0.03 0.09 -0.04 0.01 0.01 0.00 27 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.01 28 1 0.04 0.11 0.04 -0.06 -0.18 -0.13 -0.09 -0.27 -0.21 29 1 0.11 -0.02 0.02 -0.18 0.07 -0.09 -0.31 0.11 -0.14 30 1 -0.02 0.04 -0.03 0.05 -0.08 0.07 0.06 -0.02 0.01 31 1 0.05 -0.08 0.02 -0.10 0.16 -0.05 0.01 -0.02 -0.03 32 1 -0.08 -0.09 -0.02 0.16 0.17 0.03 0.00 0.02 0.06 33 1 0.03 0.06 -0.05 -0.09 -0.13 0.12 0.08 0.10 -0.09 34 1 -0.02 0.06 0.04 0.12 -0.12 -0.08 -0.14 0.07 0.06 35 1 0.01 -0.03 -0.03 -0.01 0.04 0.14 0.00 -0.02 -0.16 36 1 0.04 -0.14 0.01 -0.02 0.14 -0.01 -0.05 0.23 -0.02 37 1 -0.03 -0.02 0.15 0.00 0.01 -0.14 0.03 0.03 -0.25 38 1 -0.24 -0.11 0.18 -0.07 -0.03 0.06 0.00 0.00 -0.01 39 1 -0.12 0.25 0.09 -0.03 0.07 0.04 0.00 -0.01 0.01 40 1 -0.02 -0.05 0.07 0.00 0.04 -0.05 0.04 0.12 -0.16 41 1 -0.04 -0.07 -0.04 0.04 0.04 0.03 0.11 0.14 0.09 42 1 0.01 0.00 0.00 -0.04 -0.01 -0.01 0.02 0.01 0.00 43 1 -0.04 -0.02 0.03 -0.06 -0.02 0.04 0.32 0.12 -0.20 44 1 0.01 -0.05 0.02 0.02 -0.06 0.02 -0.11 0.39 -0.12 45 1 -0.14 0.04 -0.11 0.36 -0.11 0.27 -0.16 0.05 -0.12 46 1 0.04 -0.08 -0.16 -0.10 0.21 0.40 0.05 -0.09 -0.18 47 1 -0.24 -0.04 0.47 -0.12 -0.03 0.25 -0.04 -0.03 0.12 48 1 0.08 0.40 0.08 0.05 0.20 0.05 0.03 0.08 0.03 49 1 -0.23 -0.31 -0.05 -0.11 -0.18 -0.03 -0.04 -0.09 -0.02 50 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 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 -- 1544.2985 1727.3448 1744.7765 Red. masses -- 1.0525 10.2141 7.7542 Frc consts -- 1.4789 17.9559 13.9080 IR Inten -- 3.3226 167.5596 12.1366 Dip. str. -- 8.5834 386.9880 27.7501 Rot. str. -- 4.5735 -23.1931 -30.7041 E-M angle -- 78.9266 92.6602 133.6513 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.03 0.12 -0.44 -0.01 0.04 -0.13 2 6 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 3 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.02 0.00 4 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 6 6 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 6 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.05 0.01 0.01 8 6 0.00 0.00 0.00 0.05 -0.16 0.66 0.01 -0.06 0.19 9 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.00 -0.01 10 6 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 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 -0.01 15 6 0.01 0.00 0.00 -0.18 0.00 -0.08 0.46 -0.01 0.21 16 6 0.01 0.00 0.00 0.17 0.00 0.11 -0.44 0.01 -0.28 17 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.04 -0.01 0.05 18 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 19 1 0.00 -0.01 0.00 -0.05 -0.04 0.01 0.00 -0.02 -0.01 20 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 21 16 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 -0.05 -0.07 0.19 0.02 0.17 0.06 0.01 0.06 26 1 -0.03 -0.08 0.03 -0.20 0.05 -0.08 -0.04 0.01 -0.02 27 1 0.00 0.01 0.03 0.02 -0.06 0.01 0.02 -0.03 0.00 28 1 0.02 0.06 0.04 0.01 0.01 0.02 0.01 0.01 0.01 29 1 0.06 -0.02 0.02 0.00 -0.01 0.02 0.01 -0.01 0.01 30 1 0.31 -0.25 0.20 -0.05 0.02 -0.02 -0.01 0.01 -0.01 31 1 -0.19 0.27 -0.20 -0.03 0.06 -0.03 0.00 -0.01 0.05 32 1 0.33 0.43 0.28 0.04 0.03 -0.11 0.01 0.01 -0.03 33 1 -0.04 0.18 -0.17 0.02 -0.01 0.01 -0.02 0.00 0.00 34 1 0.11 0.24 0.14 0.00 0.00 0.00 -0.01 0.00 0.00 35 1 0.09 -0.13 0.12 0.00 -0.01 0.00 0.01 0.01 0.00 36 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 1 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.01 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.01 0.02 0.08 -0.03 -0.02 -0.18 0.02 0.07 41 1 0.00 -0.02 -0.01 -0.08 0.01 0.01 0.21 -0.02 -0.02 42 1 -0.05 -0.01 -0.01 0.17 0.03 -0.06 -0.44 -0.13 0.16 43 1 -0.04 -0.01 0.03 0.00 0.00 -0.05 0.02 0.01 0.12 44 1 0.02 -0.05 0.02 0.03 0.00 0.07 -0.09 0.00 -0.19 45 1 -0.11 0.04 -0.09 0.00 0.00 0.00 -0.02 0.01 -0.01 46 1 0.03 -0.06 -0.13 -0.01 -0.01 0.01 0.01 -0.01 0.00 47 1 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.00 -0.01 0.00 48 1 0.00 -0.01 0.00 -0.04 0.10 -0.08 -0.02 0.03 -0.03 49 1 0.00 0.01 0.00 -0.10 0.02 0.05 -0.03 0.01 0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3039.2549 3045.2343 3046.6269 Red. masses -- 1.0414 1.0638 1.0485 Frc consts -- 5.6679 5.8122 5.7339 IR Inten -- 31.1640 1.7836 89.7750 Dip. str. -- 40.9066 2.3366 117.5557 Rot. str. -- 13.3705 4.4683 -52.7167 E-M angle -- 80.7152 24.7820 110.8595 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.03 0.02 3 6 0.00 0.00 0.00 -0.05 -0.02 0.00 -0.02 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 0.00 0.04 0.01 0.00 -0.01 -0.01 0.00 0.02 6 6 0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.04 0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 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 16 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.01 0.00 -0.14 -0.22 0.18 -0.12 -0.18 0.15 26 1 0.00 -0.01 -0.02 0.08 -0.16 -0.41 0.07 -0.14 -0.37 27 1 -0.05 -0.03 -0.01 0.54 0.28 0.06 0.24 0.13 0.03 28 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.04 0.02 0.00 0.05 0.03 30 1 -0.04 -0.45 -0.44 0.01 0.09 0.09 -0.01 -0.16 -0.16 31 1 0.54 0.29 -0.05 -0.11 -0.06 0.01 0.18 0.10 -0.02 32 1 -0.21 0.18 -0.03 0.04 -0.03 0.01 -0.08 0.07 -0.02 33 1 0.01 0.15 0.18 0.01 0.20 0.23 -0.01 -0.30 -0.34 34 1 0.00 0.07 -0.13 0.00 0.10 -0.17 0.00 -0.15 0.26 35 1 -0.22 -0.15 0.02 -0.30 -0.20 0.03 0.42 0.28 -0.04 36 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 37 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 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 0.01 -0.01 0.00 0.06 -0.11 0.01 -0.07 0.13 -0.02 44 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.03 0.00 -0.01 45 1 0.00 0.00 0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.02 46 1 0.01 0.00 0.00 -0.08 0.03 -0.03 -0.05 0.02 -0.02 47 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3049.7696 3052.0836 3053.9130 Red. masses -- 1.0635 1.0713 1.0610 Frc consts -- 5.8279 5.8797 5.8299 IR Inten -- 1.7731 57.7069 24.0820 Dip. str. -- 2.3194 75.4290 31.4589 Rot. str. -- 2.3346 7.1202 -1.4891 E-M angle -- 78.5005 84.8825 91.1465 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 4 6 -0.01 -0.05 -0.03 0.00 0.00 0.00 -0.01 -0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 -0.07 0.02 0.00 0.01 0.00 18 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 6 0.01 0.04 0.01 0.00 -0.01 0.00 -0.01 -0.04 0.00 21 16 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.03 -0.05 0.04 26 1 0.00 0.00 0.00 0.01 -0.01 -0.03 0.03 -0.06 -0.16 27 1 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.25 -0.13 -0.03 28 1 0.09 -0.06 0.01 0.01 0.00 0.00 0.07 -0.05 0.01 29 1 0.00 0.60 0.38 0.00 0.03 0.02 0.00 0.42 0.27 30 1 0.00 0.01 0.01 0.00 0.03 0.03 0.00 0.02 0.02 31 1 -0.01 -0.01 0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.00 32 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 33 1 0.00 0.02 0.02 0.00 0.08 0.09 0.00 0.01 0.01 34 1 0.00 0.01 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 35 1 -0.02 -0.01 0.00 -0.11 -0.07 0.01 -0.01 -0.01 0.00 36 1 0.02 -0.03 -0.18 0.00 0.00 -0.03 0.04 -0.05 -0.33 37 1 0.01 -0.04 0.00 -0.01 0.03 0.01 -0.05 0.20 0.03 38 1 -0.02 0.05 0.01 0.00 -0.01 0.00 0.01 -0.03 -0.01 39 1 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 40 1 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 -0.01 0.01 42 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 43 1 -0.03 0.05 -0.01 -0.43 0.81 -0.11 0.07 -0.14 0.02 44 1 0.01 0.00 0.00 0.18 -0.01 -0.08 -0.03 0.00 0.01 45 1 -0.01 0.01 0.01 -0.03 0.03 0.04 -0.02 0.02 0.03 46 1 0.02 -0.01 0.01 0.14 -0.06 0.06 0.04 -0.01 0.01 47 1 -0.34 -0.39 -0.21 0.08 0.09 0.05 0.34 0.39 0.21 48 1 0.20 0.01 -0.12 -0.04 0.00 0.03 -0.19 -0.01 0.11 49 1 0.05 -0.05 0.25 -0.01 0.01 -0.06 -0.06 0.06 -0.27 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3055.6434 3056.1973 3068.3502 Red. masses -- 1.0648 1.0689 1.0627 Frc consts -- 5.8576 5.8826 5.8950 IR Inten -- 40.8059 82.4086 39.2242 Dip. str. -- 53.2755 107.5718 50.9984 Rot. str. -- -55.3496 116.0559 -100.9477 E-M angle -- 126.3686 31.9261 136.3493 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 -0.02 0.00 -0.03 -0.03 0.00 0.00 0.00 3 6 -0.03 -0.01 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.04 0.04 0.00 0.02 -0.01 0.00 0.00 0.01 11 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.04 -0.02 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 0.01 0.01 0.00 0.01 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 20 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 21 16 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 -0.03 -0.02 0.03 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.07 0.11 -0.09 0.10 0.16 -0.13 0.00 0.00 0.00 26 1 -0.06 0.12 0.30 -0.08 0.18 0.45 0.00 0.00 -0.01 27 1 0.31 0.16 0.03 0.45 0.23 0.05 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.03 -0.02 0.00 -0.01 0.00 0.00 29 1 0.00 -0.12 -0.08 0.00 0.30 0.19 0.00 -0.04 -0.02 30 1 0.00 -0.03 -0.03 0.00 -0.04 -0.04 0.00 0.00 0.00 31 1 0.03 0.02 0.00 0.05 0.03 -0.01 0.00 0.00 0.00 32 1 -0.01 0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 33 1 0.00 -0.02 -0.03 0.00 -0.03 -0.04 0.00 0.00 0.00 34 1 0.00 -0.01 0.02 0.00 -0.02 0.04 0.00 0.00 0.00 35 1 0.03 0.02 0.00 0.04 0.03 0.00 -0.01 0.00 0.00 36 1 0.06 -0.09 -0.51 -0.02 0.03 0.17 0.01 -0.01 -0.08 37 1 -0.15 0.61 0.10 0.08 -0.33 -0.05 -0.01 0.03 0.01 38 1 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.06 0.01 39 1 -0.08 -0.06 0.04 0.05 0.04 -0.03 -0.05 -0.04 0.03 40 1 -0.04 -0.04 -0.05 0.04 0.04 0.05 0.34 0.37 0.42 41 1 0.00 -0.04 0.08 0.00 0.03 -0.05 -0.01 0.10 -0.21 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 43 1 -0.01 0.02 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 44 1 0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 0.01 45 1 0.04 -0.04 -0.06 0.05 -0.06 -0.08 -0.01 0.01 0.01 46 1 -0.09 0.04 -0.03 -0.13 0.05 -0.05 0.03 -0.01 0.01 47 1 -0.05 -0.05 -0.03 0.17 0.20 0.11 -0.01 -0.01 0.00 48 1 0.02 0.00 -0.01 -0.09 0.00 0.05 0.01 0.00 0.00 49 1 0.01 -0.01 0.03 -0.03 0.03 -0.14 0.00 0.00 0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.12 -0.48 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.31 0.14 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.10 0.03 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.12 133 134 135 A A A Frequencies -- 3069.3931 3073.9308 3074.5165 Red. masses -- 1.0621 1.0586 1.0661 Frc consts -- 5.8954 5.8935 5.9374 IR Inten -- 13.8463 45.8792 15.7397 Dip. str. -- 17.9966 59.5428 20.4233 Rot. str. -- 48.8615 -17.0260 -18.8218 E-M angle -- 37.8201 114.8125 137.4028 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.03 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 -0.03 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 -0.01 0.03 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 0.02 -0.03 -0.02 -0.01 0.02 0.00 0.00 0.00 23 6 -0.02 0.01 -0.01 -0.04 0.01 -0.04 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 29 1 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.07 -0.05 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 -0.01 -0.08 0.00 0.00 0.00 0.02 -0.02 -0.19 37 1 -0.01 0.04 0.01 0.00 0.00 0.00 0.06 -0.26 -0.03 38 1 0.00 0.01 0.00 -0.01 0.02 0.00 -0.16 0.66 0.10 39 1 -0.02 -0.02 0.01 -0.02 -0.01 0.01 -0.45 -0.36 0.24 40 1 0.34 0.36 0.41 -0.02 -0.03 -0.03 -0.05 -0.06 -0.06 41 1 -0.01 0.09 -0.20 0.00 -0.01 0.01 0.00 0.00 0.00 42 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.05 0.06 0.03 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 49 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 50 1 -0.13 0.12 0.48 0.09 -0.08 -0.33 -0.01 0.01 0.04 51 1 -0.21 -0.31 -0.14 0.09 0.14 0.06 -0.02 -0.03 -0.01 52 1 0.23 -0.12 -0.04 0.56 -0.32 -0.10 -0.01 0.00 0.00 53 1 -0.02 0.05 0.16 -0.07 0.18 0.62 0.00 0.00 -0.01 136 137 138 A A A Frequencies -- 3078.2648 3092.9804 3096.6151 Red. masses -- 1.0637 1.0974 1.1016 Frc consts -- 5.9385 6.1852 6.2235 IR Inten -- 74.7920 79.2232 24.4560 Dip. str. -- 96.9296 102.1839 31.5069 Rot. str. -- 25.6011 22.9175 8.3973 E-M angle -- 82.2108 82.6688 86.8043 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.06 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.03 0.01 -0.01 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 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.01 0.03 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 16 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.02 -0.02 0.00 0.01 0.00 -0.01 -0.02 0.01 26 1 -0.02 0.03 0.08 0.00 0.00 0.01 0.00 0.00 0.01 27 1 0.20 0.10 0.02 0.01 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.01 0.00 0.05 -0.03 0.01 0.00 0.00 0.00 29 1 0.00 0.01 0.00 0.00 0.17 0.11 0.00 0.00 0.00 30 1 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.02 0.48 0.48 31 1 0.01 0.01 0.00 -0.01 0.00 0.00 0.62 0.31 -0.07 32 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 33 1 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.11 -0.12 34 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.02 35 1 0.04 0.03 0.00 0.00 0.00 0.00 -0.11 -0.08 0.01 36 1 0.00 0.00 -0.01 -0.07 0.09 0.68 0.00 0.00 0.01 37 1 0.00 -0.01 0.00 -0.13 0.52 0.07 0.00 0.01 0.00 38 1 0.00 -0.01 0.00 -0.02 0.09 0.01 0.00 0.00 0.00 39 1 0.01 0.01 0.00 -0.29 -0.22 0.15 -0.01 0.00 0.00 40 1 -0.02 -0.02 -0.02 0.03 0.04 0.04 0.00 0.00 0.00 41 1 0.00 0.00 0.01 0.00 -0.03 0.06 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 43 1 0.06 -0.12 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 44 1 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 45 1 -0.31 0.33 0.47 -0.01 0.01 0.01 0.00 0.00 0.00 46 1 0.60 -0.26 0.23 0.00 0.00 0.00 0.01 0.00 0.00 47 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3102.0102 3107.8037 3110.4825 Red. masses -- 1.0854 1.1024 1.1022 Frc consts -- 6.1537 6.2731 6.2829 IR Inten -- 1.8290 18.0380 56.0487 Dip. str. -- 2.3523 23.1549 71.8861 Rot. str. -- -0.5928 -36.1933 -1.9031 E-M angle -- 99.5974 116.8367 90.2735 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 -0.03 0.07 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 -0.01 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 19 1 0.09 -0.33 0.91 0.00 0.00 -0.01 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 16 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.02 -0.02 0.34 0.57 -0.43 0.00 0.00 0.00 26 1 0.00 -0.01 -0.02 0.07 -0.17 -0.39 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.05 0.02 0.00 0.01 0.01 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.10 0.11 31 1 0.00 0.00 0.00 0.02 0.01 0.00 0.14 0.07 -0.02 32 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.47 0.54 34 1 0.00 0.00 0.00 0.00 -0.02 0.04 -0.01 0.01 -0.06 35 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.55 0.35 -0.06 36 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 39 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 1 -0.02 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 41 1 0.00 0.08 -0.17 0.00 -0.01 0.01 0.00 0.00 0.00 42 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 44 1 -0.04 0.00 0.02 0.08 0.00 -0.04 0.00 0.00 0.00 45 1 0.01 -0.01 -0.02 -0.13 0.15 0.22 0.00 0.00 0.01 46 1 0.02 -0.01 0.01 -0.23 0.10 -0.10 -0.01 0.01 0.00 47 1 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3112.5311 3113.6675 3124.7092 Red. masses -- 1.1036 1.1039 1.1076 Frc consts -- 6.2992 6.3054 6.3715 IR Inten -- 44.9950 50.5047 1.3054 Dip. str. -- 57.6711 64.7093 1.6666 Rot. str. -- 19.2927 -99.1607 -7.4618 E-M angle -- 85.3446 112.5118 160.1020 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.03 -0.08 0.01 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 -0.01 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 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.07 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.02 -0.05 0.00 -0.01 0.04 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 16 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 0.02 0.05 0.05 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.04 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.15 0.25 -0.19 -0.01 -0.02 0.01 0.00 0.00 0.00 26 1 0.03 -0.08 -0.19 0.00 0.01 0.01 0.00 0.00 0.00 27 1 0.08 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 29 1 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.02 -0.01 0.01 0.09 0.00 0.00 0.00 37 1 0.00 0.01 0.00 -0.05 0.21 0.03 0.00 0.00 0.00 38 1 -0.01 0.04 0.01 -0.18 0.66 0.11 0.00 0.00 0.00 39 1 0.02 0.01 -0.01 0.48 0.36 -0.25 0.01 0.01 0.00 40 1 -0.01 -0.01 -0.02 0.02 0.02 0.02 0.00 0.00 0.00 41 1 0.00 0.01 -0.02 0.00 -0.02 0.05 0.00 0.00 0.00 42 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 43 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.20 -0.01 0.10 0.02 0.00 -0.01 0.00 0.00 0.00 45 1 0.29 -0.32 -0.48 -0.01 0.01 0.02 0.00 0.00 0.00 46 1 0.50 -0.21 0.21 -0.02 0.01 -0.01 0.00 0.00 0.00 47 1 0.01 0.01 0.01 0.05 0.07 0.04 0.00 0.00 0.00 48 1 0.01 0.00 -0.01 0.11 0.00 -0.07 0.00 0.00 0.00 49 1 0.00 0.00 0.01 0.00 -0.01 0.05 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.01 0.11 -0.09 -0.37 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 -0.49 -0.20 52 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.42 0.23 0.06 53 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.12 0.42 145 146 147 A A A Frequencies -- 3132.2433 3133.6607 3137.5853 Red. masses -- 1.0908 1.0940 1.1095 Frc consts -- 6.3052 6.3293 6.4356 IR Inten -- 20.5441 46.5769 21.0777 Dip. str. -- 26.1660 59.2961 26.8000 Rot. str. -- -13.8064 23.3147 13.2040 E-M angle -- 96.0580 84.7083 86.0736 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 -0.01 0.01 -0.04 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.01 -0.06 0.01 0.03 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.01 -0.04 0.12 0.00 0.00 0.01 20 6 0.07 0.01 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 21 16 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 0.01 0.04 0.05 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.05 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 26 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 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 -0.01 -0.01 0.00 -0.04 -0.04 0.00 0.00 0.00 34 1 0.00 0.02 -0.03 0.00 0.08 -0.15 0.00 0.01 -0.01 35 1 0.01 0.00 0.00 0.04 0.02 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.02 -0.07 -0.01 0.00 0.00 0.00 38 1 -0.03 0.13 0.02 0.01 -0.06 -0.01 0.00 0.00 0.00 39 1 0.04 0.03 -0.02 -0.02 -0.02 0.01 0.00 0.00 0.00 40 1 0.03 0.03 0.03 0.10 0.11 0.11 0.00 0.00 0.00 41 1 0.00 -0.06 0.12 0.00 -0.21 0.40 0.00 0.00 0.00 42 1 0.00 0.01 -0.02 0.00 0.03 -0.07 0.00 0.00 0.00 43 1 0.01 -0.03 0.01 0.06 -0.14 0.03 0.00 0.00 0.00 44 1 0.14 0.01 -0.07 0.68 0.04 -0.34 0.02 0.00 -0.01 45 1 0.02 -0.02 -0.03 0.07 -0.08 -0.11 0.00 0.00 0.00 46 1 0.03 -0.01 0.01 0.10 -0.04 0.04 0.00 0.00 0.00 47 1 -0.29 -0.34 -0.18 0.06 0.07 0.04 0.00 0.00 0.00 48 1 -0.40 0.01 0.27 0.08 0.00 -0.06 0.00 0.00 0.00 49 1 -0.11 0.16 -0.65 0.03 -0.03 0.14 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.01 0.12 -0.09 -0.41 51 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.27 -0.38 -0.15 52 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.41 -0.23 -0.06 53 1 0.00 0.00 0.01 0.00 0.00 0.01 0.05 -0.16 -0.56 148 149 150 A A A Frequencies -- 3140.5317 3147.4437 3172.5264 Red. masses -- 1.0986 1.0910 1.1022 Frc consts -- 6.3838 6.3676 6.5361 IR Inten -- 49.3098 28.2534 20.0988 Dip. str. -- 62.6379 35.8114 25.2739 Rot. str. -- -4.4692 25.1345 -0.0828 E-M angle -- 90.8268 69.8900 90.0583 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.03 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 -0.01 0.02 -0.07 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 18 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.03 0.01 -0.05 0.13 0.00 0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.08 21 16 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 30 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 33 1 0.01 0.20 0.20 0.00 -0.02 -0.02 0.00 0.00 0.00 34 1 0.02 -0.45 0.77 0.00 0.04 -0.06 0.00 0.00 0.00 35 1 -0.20 -0.13 0.00 0.02 0.01 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 37 1 0.00 -0.02 0.00 0.02 -0.08 -0.01 0.00 -0.01 0.00 38 1 0.00 -0.01 0.00 0.01 -0.03 0.00 0.02 -0.09 -0.01 39 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 40 1 0.03 0.03 0.03 0.12 0.14 0.14 0.00 0.00 0.00 41 1 0.00 -0.07 0.13 0.01 -0.34 0.67 0.00 0.00 0.00 42 1 0.00 0.01 -0.03 0.01 0.05 -0.15 0.00 0.00 0.01 43 1 0.03 -0.05 0.01 -0.04 0.09 -0.02 0.00 0.00 0.00 44 1 0.07 0.00 -0.03 -0.48 -0.03 0.24 0.00 0.00 0.00 45 1 0.03 -0.03 -0.05 -0.03 0.04 0.05 0.00 0.00 0.00 46 1 0.10 -0.04 0.04 -0.05 0.02 -0.02 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.02 48 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.68 0.00 -0.41 49 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.12 0.13 -0.56 50 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 3177.4545 3182.5491 3202.8074 Red. masses -- 1.0965 1.0887 1.0849 Frc consts -- 6.5224 6.4972 6.5570 IR Inten -- 0.1300 18.8550 11.0518 Dip. str. -- 0.1632 23.6351 13.7661 Rot. str. -- -0.3892 18.6569 -7.0184 E-M angle -- 98.8335 65.9242 99.2712 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.05 -0.01 5 6 -0.07 0.06 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 -0.01 0.00 0.00 0.00 15 6 0.00 -0.01 0.02 0.00 0.03 -0.08 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 1 0.00 0.00 -0.01 0.00 -0.01 0.02 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 16 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.86 -0.46 0.15 29 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.10 -0.07 30 1 -0.02 -0.14 -0.14 0.00 -0.03 -0.03 0.00 0.00 0.00 31 1 0.16 0.09 -0.02 0.04 0.03 0.00 0.00 0.00 0.00 32 1 0.67 -0.61 0.14 0.18 -0.16 0.04 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 -0.01 0.02 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 37 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.01 -0.01 0.04 0.04 0.04 0.00 0.00 0.00 41 1 0.00 0.02 -0.04 0.00 -0.07 0.14 0.00 0.00 0.01 42 1 0.02 0.08 -0.23 -0.06 -0.32 0.89 0.00 0.00 0.01 43 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 44 1 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 49 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 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 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 16 and mass 31.97207 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 16 and mass 31.97207 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 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 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 350.17381 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3641.88579******************** X 0.99998 -0.00383 -0.00394 Y 0.00402 0.99886 0.04762 Z 0.00376 -0.04764 0.99886 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02378 0.00709 0.00685 Rotational constants (GHZ): 0.49555 0.14783 0.14273 Zero-point vibrational energy 1229235.5 (Joules/Mol) 293.79433 (Kcal/Mol) Warning -- explicit consideration of 37 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.79 98.40 119.28 174.66 217.28 (Kelvin) 222.12 238.48 256.57 279.64 292.77 318.97 343.11 355.58 370.30 380.29 401.89 412.52 414.75 457.83 482.84 487.07 500.42 527.01 540.37 558.68 581.40 592.86 626.92 641.83 643.70 679.52 697.34 708.19 736.88 756.66 782.44 811.02 915.75 951.27 974.82 989.41 997.23 1006.32 1059.16 1091.11 1112.23 1116.34 1165.05 1217.07 1235.64 1257.34 1263.79 1278.49 1299.65 1338.86 1347.61 1362.70 1374.82 1384.08 1389.80 1403.35 1409.37 1425.83 1431.44 1450.55 1468.63 1470.22 1478.02 1512.25 1539.47 1553.13 1570.91 1587.73 1588.60 1628.20 1636.83 1675.10 1678.95 1690.33 1709.29 1717.64 1741.84 1762.63 1770.97 1795.41 1809.82 1819.06 1840.62 1844.96 1852.29 1873.80 1887.40 1889.51 1904.74 1919.16 1926.03 1935.11 1975.16 1981.63 1985.86 1993.81 2001.27 2010.47 2046.80 2053.33 2073.27 2125.31 2138.91 2140.83 2148.72 2154.59 2160.42 2162.55 2170.89 2175.21 2177.83 2184.39 2196.49 2200.10 2207.10 2221.90 2485.26 2510.34 4372.80 4381.41 4383.41 4387.93 4391.26 4393.89 4396.38 4397.18 4414.67 4416.17 4422.70 4423.54 4428.93 4450.10 4455.33 4463.10 4471.43 4475.28 4478.23 4479.87 4495.75 4506.59 4508.63 4514.28 4518.52 4528.46 4564.55 4571.64 4578.97 4608.12 Zero-point correction= 0.468191 (Hartree/Particle) Thermal correction to Energy= 0.489650 Thermal correction to Enthalpy= 0.490594 Thermal correction to Gibbs Free Energy= 0.421535 Sum of electronic and zero-point Energies= -1651.405967 Sum of electronic and thermal Energies= -1651.384509 Sum of electronic and thermal Enthalpies= -1651.383565 Sum of electronic and thermal Free Energies= -1651.452624 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 307.260 91.138 145.346 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.685 Vibrational 305.482 85.176 67.208 Vibration 1 0.597 1.973 4.447 Vibration 2 0.598 1.969 4.199 Vibration 3 0.600 1.961 3.821 Vibration 4 0.609 1.931 3.078 Vibration 5 0.618 1.902 2.659 Vibration 6 0.620 1.898 2.618 Vibration 7 0.624 1.885 2.483 Vibration 8 0.629 1.869 2.346 Vibration 9 0.635 1.848 2.186 Vibration 10 0.639 1.835 2.101 Vibration 11 0.648 1.808 1.945 Vibration 12 0.656 1.782 1.814 Vibration 13 0.661 1.768 1.751 Vibration 14 0.667 1.750 1.680 Vibration 15 0.671 1.738 1.633 Vibration 16 0.680 1.712 1.538 Vibration 17 0.684 1.698 1.493 Vibration 18 0.685 1.696 1.484 Vibration 19 0.705 1.639 1.319 Vibration 20 0.717 1.604 1.233 Vibration 21 0.719 1.599 1.219 Vibration 22 0.725 1.580 1.176 Vibration 23 0.739 1.542 1.095 Vibration 24 0.746 1.522 1.057 Vibration 25 0.756 1.495 1.007 Vibration 26 0.769 1.461 0.948 Vibration 27 0.776 1.444 0.919 Vibration 28 0.796 1.392 0.840 Vibration 29 0.805 1.370 0.808 Vibration 30 0.807 1.367 0.804 Vibration 31 0.829 1.312 0.731 Vibration 32 0.841 1.284 0.698 Vibration 33 0.848 1.267 0.678 Vibration 34 0.867 1.223 0.628 Vibration 35 0.881 1.193 0.596 Vibration 36 0.899 1.153 0.557 Vibration 37 0.919 1.110 0.517 Q Log10(Q) Ln(Q) Total Bot 0.128161-193 -193.892246 -446.453395 Total V=0 0.288559D+22 21.460234 49.414015 Vib (Bot) 0.586258-209 -209.231911 -481.774280 Vib (Bot) 1 0.342337D+01 0.534454 1.230625 Vib (Bot) 2 0.301616D+01 0.479454 1.103985 Vib (Bot) 3 0.248299D+01 0.394974 0.909462 Vib (Bot) 4 0.168288D+01 0.226052 0.520504 Vib (Bot) 5 0.134228D+01 0.127843 0.294369 Vib (Bot) 6 0.131175D+01 0.117851 0.271362 Vib (Bot) 7 0.121752D+01 0.085475 0.196814 Vib (Bot) 8 0.112698D+01 0.051918 0.119546 Vib (Bot) 9 0.102808D+01 0.012029 0.027698 Vib (Bot) 10 0.978587D+00 -0.009401 -0.021646 Vib (Bot) 11 0.891601D+00 -0.049830 -0.114737 Vib (Bot) 12 0.822795D+00 -0.084709 -0.195049 Vib (Bot) 13 0.790774D+00 -0.101947 -0.234743 Vib (Bot) 14 0.755648D+00 -0.121680 -0.280179 Vib (Bot) 15 0.733274D+00 -0.134734 -0.310235 Vib (Bot) 16 0.688540D+00 -0.162071 -0.373182 Vib (Bot) 17 0.668175D+00 -0.175110 -0.403206 Vib (Bot) 18 0.664010D+00 -0.177826 -0.409459 Vib (Bot) 19 0.591392D+00 -0.228125 -0.525276 Vib (Bot) 20 0.554836D+00 -0.255836 -0.589083 Vib (Bot) 21 0.549017D+00 -0.260415 -0.599627 Vib (Bot) 22 0.531220D+00 -0.274726 -0.632579 Vib (Bot) 23 0.498283D+00 -0.302524 -0.696587 Vib (Bot) 24 0.482890D+00 -0.316152 -0.727967 Vib (Bot) 25 0.462911D+00 -0.334502 -0.770220 Vib (Bot) 26 0.439755D+00 -0.356790 -0.821538 Vib (Bot) 27 0.428696D+00 -0.367850 -0.847007 Vib (Bot) 28 0.398085D+00 -0.400025 -0.921091 Vib (Bot) 29 0.385634D+00 -0.413825 -0.952867 Vib (Bot) 30 0.384112D+00 -0.415543 -0.956822 Vib (Bot) 31 0.356451D+00 -0.448000 -1.031559 Vib (Bot) 32 0.343683D+00 -0.463842 -1.068036 Vib (Bot) 33 0.336203D+00 -0.473398 -1.090039 Vib (Bot) 34 0.317422D+00 -0.498363 -1.147523 Vib (Bot) 35 0.305258D+00 -0.515333 -1.186599 Vib (Bot) 36 0.290280D+00 -0.537183 -1.236909 Vib (Bot) 37 0.274734D+00 -0.561088 -1.291952 Vib (V=0) 0.131998D+07 6.120569 14.093130 Vib (V=0) 1 0.395969D+01 0.597661 1.376166 Vib (V=0) 2 0.355732D+01 0.551123 1.269008 Vib (V=0) 3 0.303283D+01 0.481848 1.109496 Vib (V=0) 4 0.225558D+01 0.353259 0.813408 Vib (V=0) 5 0.193238D+01 0.286092 0.658752 Vib (V=0) 6 0.190381D+01 0.279624 0.643858 Vib (V=0) 7 0.181619D+01 0.259161 0.596740 Vib (V=0) 8 0.173292D+01 0.238779 0.549809 Vib (V=0) 9 0.164322D+01 0.215696 0.496659 Vib (V=0) 10 0.159892D+01 0.203828 0.469331 Vib (V=0) 11 0.152223D+01 0.182480 0.420176 Vib (V=0) 12 0.146280D+01 0.165186 0.380355 Vib (V=0) 13 0.143559D+01 0.157030 0.361574 Vib (V=0) 14 0.140609D+01 0.148014 0.340815 Vib (V=0) 15 0.138752D+01 0.142239 0.327518 Vib (V=0) 16 0.135093D+01 0.130634 0.300795 Vib (V=0) 17 0.133454D+01 0.125332 0.288587 Vib (V=0) 18 0.133121D+01 0.124246 0.286088 Vib (V=0) 19 0.127443D+01 0.105317 0.242500 Vib (V=0) 20 0.124689D+01 0.095828 0.220651 Vib (V=0) 21 0.124258D+01 0.094323 0.217187 Vib (V=0) 22 0.122952D+01 0.089734 0.206621 Vib (V=0) 23 0.120589D+01 0.081309 0.187221 Vib (V=0) 24 0.119511D+01 0.077409 0.178241 Vib (V=0) 25 0.118139D+01 0.072392 0.166688 Vib (V=0) 26 0.116587D+01 0.066650 0.153468 Vib (V=0) 27 0.115862D+01 0.063941 0.147230 Vib (V=0) 28 0.113912D+01 0.056569 0.130254 Vib (V=0) 29 0.113144D+01 0.053631 0.123489 Vib (V=0) 30 0.113051D+01 0.053274 0.122668 Vib (V=0) 31 0.111405D+01 0.046905 0.108002 Vib (V=0) 32 0.110673D+01 0.044041 0.101407 Vib (V=0) 33 0.110252D+01 0.042387 0.097600 Vib (V=0) 34 0.109225D+01 0.038321 0.088237 Vib (V=0) 35 0.108582D+01 0.035757 0.082333 Vib (V=0) 36 0.107815D+01 0.032681 0.075251 Vib (V=0) 37 0.107051D+01 0.029590 0.068133 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.848759D+07 6.928785 15.954116 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000008641 0.000022926 -0.000000545 2 6 0.000006453 0.000006559 -0.000002053 3 6 -0.000014913 0.000006345 0.000006982 4 6 0.000003353 0.000002420 0.000013501 5 6 -0.000007143 0.000002388 -0.000006315 6 6 0.000004508 0.000002615 -0.000007339 7 6 0.000001238 -0.000007512 -0.000001692 8 6 -0.000014705 0.000008127 -0.000011103 9 6 0.000017591 -0.000002961 0.000000904 10 6 -0.000000810 -0.000002714 0.000007444 11 6 0.000008828 0.000007071 -0.000008482 12 6 0.000008257 0.000006091 0.000002041 13 6 -0.000017633 -0.000016960 0.000007208 14 6 -0.000001053 0.000013369 -0.000001393 15 6 0.000003165 -0.000011490 -0.000009507 16 6 -0.000000932 0.000004492 -0.000001865 17 6 -0.000005180 -0.000007572 0.000004092 18 6 0.000007928 -0.000008627 -0.000001332 19 1 0.000000104 0.000000377 -0.000002744 20 6 -0.000005331 -0.000001820 0.000005377 21 16 0.000003501 -0.000005319 -0.000001518 22 6 0.000015076 -0.000003965 0.000005480 23 6 0.000001663 -0.000001643 0.000008903 24 16 -0.000001839 0.000005606 -0.000001585 25 1 -0.000003108 -0.000002411 -0.000000584 26 1 0.000000544 -0.000004829 0.000002252 27 1 -0.000003989 -0.000000771 -0.000004458 28 1 -0.000005928 -0.000000131 -0.000002169 29 1 -0.000002327 -0.000008093 0.000007332 30 1 0.000001744 -0.000002174 -0.000003866 31 1 -0.000002698 -0.000002259 -0.000002868 32 1 -0.000002848 -0.000002496 -0.000008720 33 1 -0.000001547 0.000002867 -0.000004889 34 1 0.000004219 0.000003104 -0.000001196 35 1 -0.000002778 0.000001639 -0.000001879 36 1 0.000000739 0.000002210 0.000004169 37 1 -0.000008565 -0.000007158 0.000000095 38 1 0.000005769 -0.000004355 -0.000012859 39 1 0.000003200 0.000000839 0.000004617 40 1 0.000007681 0.000011424 -0.000000689 41 1 0.000010687 0.000006065 -0.000004751 42 1 -0.000002381 0.000001872 0.000001907 43 1 0.000003093 0.000004861 0.000004921 44 1 0.000003621 0.000006960 0.000005491 45 1 -0.000004541 -0.000002291 0.000003270 46 1 -0.000006258 -0.000006066 0.000001442 47 1 -0.000007056 -0.000006628 0.000002173 48 1 -0.000010738 -0.000014852 0.000012107 49 1 -0.000010190 -0.000004611 0.000004567 50 1 0.000000902 0.000004276 0.000004778 51 1 0.000004487 0.000000073 -0.000006625 52 1 0.000002436 0.000002876 -0.000003697 53 1 0.000005064 0.000002257 -0.000004330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022926 RMS 0.000006528 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033053 RMS 0.000007061 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 --- 0.00204 0.00248 0.00325 0.00364 0.00489 Eigenvalues --- 0.00552 0.00587 0.00731 0.00899 0.01119 Eigenvalues --- 0.01221 0.01616 0.01757 0.01944 0.01974 Eigenvalues --- 0.02127 0.02729 0.02939 0.03208 0.03413 Eigenvalues --- 0.03530 0.03806 0.03844 0.03861 0.03926 Eigenvalues --- 0.03965 0.04023 0.04070 0.04117 0.04191 Eigenvalues --- 0.04231 0.04332 0.04395 0.04465 0.04524 Eigenvalues --- 0.04553 0.04649 0.04665 0.04732 0.04747 Eigenvalues --- 0.04811 0.04863 0.05005 0.05162 0.05207 Eigenvalues --- 0.05308 0.05902 0.05994 0.06072 0.06233 Eigenvalues --- 0.06354 0.06585 0.06745 0.06936 0.07172 Eigenvalues --- 0.07237 0.07399 0.07471 0.07609 0.07814 Eigenvalues --- 0.08024 0.08211 0.08251 0.08559 0.08888 Eigenvalues --- 0.08944 0.09009 0.09204 0.09478 0.09762 Eigenvalues --- 0.10158 0.10302 0.10458 0.10591 0.11310 Eigenvalues --- 0.11636 0.12003 0.12049 0.12542 0.12832 Eigenvalues --- 0.13219 0.14274 0.14952 0.15181 0.15372 Eigenvalues --- 0.15451 0.15721 0.15949 0.16517 0.16916 Eigenvalues --- 0.17055 0.17592 0.17809 0.18002 0.18500 Eigenvalues --- 0.19134 0.20054 0.20270 0.20885 0.21519 Eigenvalues --- 0.21784 0.22032 0.23141 0.23654 0.24059 Eigenvalues --- 0.24506 0.24944 0.25595 0.25967 0.26263 Eigenvalues --- 0.26789 0.26960 0.27360 0.28095 0.28837 Eigenvalues --- 0.29305 0.30284 0.30936 0.31941 0.32891 Eigenvalues --- 0.33033 0.33085 0.33108 0.33310 0.33328 Eigenvalues --- 0.33456 0.33535 0.33588 0.33704 0.33730 Eigenvalues --- 0.33754 0.33828 0.33914 0.33965 0.33990 Eigenvalues --- 0.34030 0.34111 0.34238 0.34301 0.34364 Eigenvalues --- 0.34400 0.34486 0.34762 0.34975 0.35070 Eigenvalues --- 0.35263 0.35591 0.36016 0.36138 0.38192 Eigenvalues --- 0.43416 0.59992 0.79587 Angle between quadratic step and forces= 72.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027484 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31650 0.00001 0.00000 0.00001 0.00001 2.31651 R2 2.96878 0.00000 0.00000 0.00000 0.00000 2.96879 R3 2.92543 -0.00001 0.00000 -0.00003 -0.00003 2.92540 R4 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R5 2.07168 0.00000 0.00000 -0.00001 -0.00001 2.07168 R6 2.97287 0.00000 0.00000 0.00003 0.00003 2.97290 R7 2.93220 0.00000 0.00000 0.00000 0.00000 2.93220 R8 2.07178 0.00000 0.00000 0.00001 0.00001 2.07179 R9 2.93072 0.00000 0.00000 0.00002 0.00002 2.93075 R10 2.91974 -0.00001 0.00000 0.00002 0.00002 2.91976 R11 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R12 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 R13 2.89872 0.00000 0.00000 0.00002 0.00002 2.89873 R14 2.07084 0.00000 0.00000 0.00001 0.00001 2.07085 R15 2.07051 0.00000 0.00000 -0.00001 -0.00001 2.07050 R16 2.05580 0.00000 0.00000 0.00000 0.00000 2.05581 R17 2.92700 0.00001 0.00000 0.00001 0.00001 2.92702 R18 2.06878 0.00000 0.00000 0.00000 0.00000 2.06877 R19 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 R20 2.07002 0.00000 0.00000 0.00000 0.00000 2.07002 R21 2.88911 0.00000 0.00000 0.00002 0.00002 2.88913 R22 2.95011 0.00003 0.00000 0.00007 0.00007 2.95017 R23 2.97422 -0.00001 0.00000 -0.00001 -0.00001 2.97421 R24 2.94832 0.00001 0.00000 0.00001 0.00001 2.94833 R25 2.88989 0.00000 0.00000 -0.00001 -0.00001 2.88988 R26 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R27 2.06983 -0.00001 0.00000 -0.00001 -0.00001 2.06982 R28 2.94397 0.00000 0.00000 -0.00001 -0.00001 2.94396 R29 2.06469 0.00001 0.00000 0.00002 0.00002 2.06470 R30 2.06612 0.00000 0.00000 0.00000 0.00000 2.06612 R31 2.98380 -0.00001 0.00000 -0.00005 -0.00005 2.98376 R32 3.53738 0.00000 0.00000 -0.00004 -0.00004 3.53733 R33 3.59081 -0.00001 0.00000 -0.00002 -0.00002 3.59079 R34 2.97047 0.00002 0.00000 0.00003 0.00003 2.97049 R35 2.06395 0.00000 0.00000 0.00001 0.00001 2.06395 R36 2.83246 -0.00001 0.00000 -0.00002 -0.00002 2.83245 R37 2.06792 0.00000 0.00000 0.00001 0.00001 2.06793 R38 2.05991 -0.00001 0.00000 -0.00002 -0.00002 2.05989 R39 2.53120 0.00000 0.00000 0.00001 0.00001 2.53120 R40 2.05313 0.00000 0.00000 -0.00001 -0.00001 2.05312 R41 2.87002 0.00000 0.00000 -0.00001 -0.00001 2.87001 R42 2.94652 0.00001 0.00000 -0.00001 -0.00001 2.94651 R43 2.07085 0.00001 0.00000 0.00002 0.00002 2.07087 R44 2.05981 0.00000 0.00000 0.00000 0.00000 2.05980 R45 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R46 2.06541 0.00000 0.00000 0.00000 0.00000 2.06541 R47 2.07075 0.00000 0.00000 0.00000 0.00000 2.07075 R48 2.05881 0.00002 0.00000 0.00002 0.00002 2.05884 R49 2.06172 -0.00001 0.00000 -0.00001 -0.00001 2.06171 R50 3.44976 0.00000 0.00000 0.00002 0.00002 3.44978 R51 2.88009 0.00000 0.00000 -0.00001 -0.00001 2.88008 R52 2.06719 0.00000 0.00000 0.00001 0.00001 2.06719 R53 2.06664 -0.00001 0.00000 -0.00002 -0.00002 2.06661 R54 3.47881 0.00000 0.00000 0.00002 0.00002 3.47883 R55 2.06703 0.00000 0.00000 -0.00001 -0.00001 2.06702 R56 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 A1 2.14010 0.00000 0.00000 -0.00001 -0.00001 2.14009 A2 1.87481 -0.00001 0.00000 0.00002 0.00002 1.87482 A3 1.87537 0.00001 0.00000 0.00003 0.00003 1.87540 A4 1.79548 0.00000 0.00000 -0.00001 -0.00001 1.79547 A5 1.89324 -0.00001 0.00000 -0.00003 -0.00003 1.89321 A6 1.86852 0.00000 0.00000 0.00001 0.00001 1.86853 A7 2.00217 -0.00001 0.00000 -0.00005 -0.00005 2.00212 A8 1.97976 0.00001 0.00000 0.00000 0.00000 1.97976 A9 1.84039 0.00000 0.00000 -0.00003 -0.00003 1.84036 A10 1.78957 0.00000 0.00000 0.00006 0.00006 1.78963 A11 1.92705 0.00000 0.00000 0.00001 0.00001 1.92707 A12 1.92675 0.00000 0.00000 0.00002 0.00002 1.92677 A13 1.98297 0.00000 0.00000 0.00001 0.00001 1.98298 A14 1.93512 0.00000 0.00000 0.00006 0.00006 1.93517 A15 1.89159 0.00000 0.00000 -0.00004 -0.00004 1.89155 A16 1.89564 0.00001 0.00000 0.00006 0.00006 1.89569 A17 1.90633 -0.00001 0.00000 -0.00009 -0.00009 1.90624 A18 1.84717 0.00000 0.00000 0.00001 0.00001 1.84718 A19 1.92268 0.00000 0.00000 -0.00001 -0.00001 1.92267 A20 1.90814 0.00000 0.00000 0.00002 0.00002 1.90816 A21 1.97985 0.00000 0.00000 0.00003 0.00003 1.97989 A22 1.87347 0.00000 0.00000 -0.00001 -0.00001 1.87347 A23 1.89197 0.00000 0.00000 -0.00003 -0.00003 1.89194 A24 1.88442 0.00000 0.00000 -0.00001 -0.00001 1.88441 A25 1.91246 0.00000 0.00000 0.00002 0.00002 1.91248 A26 1.99071 0.00001 0.00000 0.00002 0.00002 1.99072 A27 1.92081 0.00000 0.00000 0.00001 0.00001 1.92082 A28 1.87554 0.00000 0.00000 -0.00002 -0.00002 1.87552 A29 1.88210 0.00000 0.00000 -0.00002 -0.00002 1.88208 A30 1.87869 0.00000 0.00000 -0.00001 -0.00001 1.87868 A31 1.99892 0.00000 0.00000 0.00003 0.00003 1.99895 A32 1.92689 0.00001 0.00000 0.00000 0.00000 1.92689 A33 1.66554 0.00000 0.00000 -0.00002 -0.00002 1.66553 A34 1.86350 0.00000 0.00000 -0.00004 -0.00004 1.86346 A35 2.04181 0.00000 0.00000 -0.00002 -0.00002 2.04179 A36 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1.93749 0.00000 0.00000 0.00000 0.00000 1.93749 A93 1.85524 0.00000 0.00000 -0.00004 -0.00004 1.85520 A94 1.91320 0.00001 0.00000 0.00005 0.00005 1.91325 A95 1.96196 -0.00001 0.00000 0.00000 0.00000 1.96196 A96 1.93278 0.00000 0.00000 0.00001 0.00001 1.93279 A97 1.86334 0.00000 0.00000 -0.00003 -0.00003 1.86331 A98 1.88601 0.00000 0.00000 0.00003 0.00003 1.88604 A99 1.90383 0.00000 0.00000 -0.00006 -0.00006 1.90377 A100 1.64867 0.00000 0.00000 -0.00001 -0.00001 1.64866 A101 1.86995 0.00000 0.00000 0.00003 0.00003 1.86998 A102 1.92799 0.00000 0.00000 -0.00006 -0.00006 1.92793 A103 1.87430 0.00000 0.00000 0.00004 0.00004 1.87433 A104 1.94106 0.00000 0.00000 0.00003 0.00003 1.94109 A105 1.94999 0.00000 0.00000 -0.00002 -0.00002 1.94997 A106 1.89947 0.00000 0.00000 -0.00001 -0.00001 1.89945 A107 1.88921 0.00000 0.00000 0.00004 0.00004 1.88925 A108 1.94426 0.00000 0.00000 0.00001 0.00001 1.94427 A109 1.93192 0.00000 0.00000 0.00001 0.00001 1.93193 A110 1.88106 0.00000 0.00000 -0.00003 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0.00000 -0.00010 -0.00010 1.06599 D109 -0.46636 -0.00001 0.00000 -0.00024 -0.00024 -0.46660 D110 1.68706 0.00000 0.00000 -0.00014 -0.00014 1.68692 D111 -2.60207 0.00000 0.00000 -0.00015 -0.00015 -2.60222 D112 1.65101 -0.00001 0.00000 -0.00022 -0.00022 1.65079 D113 -2.47875 0.00001 0.00000 -0.00013 -0.00013 -2.47888 D114 -0.48469 0.00000 0.00000 -0.00014 -0.00014 -0.48483 D115 -2.61651 -0.00001 0.00000 -0.00023 -0.00023 -2.61674 D116 -0.46309 0.00000 0.00000 -0.00013 -0.00013 -0.46322 D117 1.53097 0.00000 0.00000 -0.00014 -0.00014 1.53083 D118 -0.56459 0.00000 0.00000 0.00016 0.00016 -0.56443 D119 1.66940 0.00001 0.00000 0.00016 0.00016 1.66956 D120 -2.58630 0.00001 0.00000 0.00019 0.00019 -2.58611 D121 -2.70729 -0.00001 0.00000 0.00006 0.00006 -2.70723 D122 -0.47330 0.00000 0.00000 0.00007 0.00007 -0.47324 D123 1.55418 0.00000 0.00000 0.00010 0.00010 1.55427 D124 1.55703 -0.00001 0.00000 0.00007 0.00007 1.55710 D125 -2.49216 0.00000 0.00000 0.00007 0.00007 -2.49209 D126 -0.46468 0.00000 0.00000 0.00010 0.00010 -0.46458 D127 1.43051 -0.00001 0.00000 -0.00016 -0.00016 1.43034 D128 -2.68054 0.00000 0.00000 -0.00011 -0.00011 -2.68065 D129 -0.60572 0.00000 0.00000 -0.00013 -0.00013 -0.60584 D130 -1.82765 0.00000 0.00000 0.00019 0.00019 -1.82746 D131 2.29656 0.00001 0.00000 0.00025 0.00025 2.29682 D132 0.21715 0.00000 0.00000 0.00022 0.00022 0.21737 D133 -0.91298 0.00000 0.00000 -0.00013 -0.00013 -0.91311 D134 -3.00045 0.00000 0.00000 -0.00010 -0.00010 -3.00055 D135 1.25806 0.00000 0.00000 -0.00019 -0.00019 1.25787 D136 -3.12363 0.00000 0.00000 -0.00016 -0.00016 -3.12379 D137 1.07209 0.00001 0.00000 -0.00013 -0.00013 1.07196 D138 -0.95259 0.00000 0.00000 -0.00022 -0.00022 -0.95281 D139 1.11718 0.00000 0.00000 -0.00019 -0.00019 1.11699 D140 -0.97028 0.00000 0.00000 -0.00017 -0.00017 -0.97045 D141 -2.99496 0.00000 0.00000 -0.00025 -0.00025 -2.99521 D142 1.84871 0.00001 0.00000 0.00027 0.00027 1.84898 D143 -1.13001 0.00000 0.00000 0.00016 0.00016 -1.12984 D144 -2.37195 0.00001 0.00000 0.00033 0.00033 -2.37162 D145 0.93252 0.00000 0.00000 0.00022 0.00022 0.93274 D146 -0.32070 0.00000 0.00000 0.00031 0.00031 -0.32039 D147 2.98377 0.00000 0.00000 0.00020 0.00020 2.98397 D148 -2.68450 0.00000 0.00000 0.00005 0.00005 -2.68445 D149 0.05246 0.00000 0.00000 -0.00003 -0.00003 0.05243 D150 0.28911 0.00000 0.00000 0.00017 0.00017 0.28928 D151 3.02608 0.00001 0.00000 0.00009 0.00009 3.02616 D152 0.54370 0.00000 0.00000 0.00021 0.00021 0.54391 D153 -1.52537 0.00000 0.00000 0.00026 0.00026 -1.52512 D154 2.68256 0.00000 0.00000 0.00026 0.00026 2.68282 D155 -2.25114 0.00000 0.00000 0.00028 0.00028 -2.25086 D156 1.96297 0.00000 0.00000 0.00033 0.00033 1.96330 D157 -0.11228 0.00000 0.00000 0.00034 0.00034 -0.11194 D158 0.02873 0.00000 0.00000 -0.00027 -0.00027 0.02846 D159 2.15947 0.00000 0.00000 -0.00028 -0.00028 2.15919 D160 -2.04329 0.00000 0.00000 -0.00034 -0.00034 -2.04363 D161 2.09094 0.00000 0.00000 -0.00035 -0.00035 2.09059 D162 -2.06150 0.00000 0.00000 -0.00035 -0.00035 -2.06185 D163 0.01893 0.00000 0.00000 -0.00042 -0.00042 0.01851 D164 -2.11291 0.00000 0.00000 -0.00033 -0.00033 -2.11324 D165 0.01784 0.00000 0.00000 -0.00034 -0.00034 0.01750 D166 2.09826 0.00000 0.00000 -0.00040 -0.00040 2.09786 D167 0.90207 0.00000 0.00000 -0.00002 -0.00002 0.90205 D168 -1.21474 0.00000 0.00000 -0.00004 -0.00004 -1.21479 D169 2.99937 0.00000 0.00000 -0.00001 -0.00001 2.99936 D170 -0.83272 0.00000 0.00000 0.00018 0.00018 -0.83253 D171 -2.89784 0.00000 0.00000 0.00019 0.00019 -2.89764 D172 1.26298 0.00000 0.00000 0.00016 0.00016 1.26314 D173 1.27584 0.00000 0.00000 0.00014 0.00014 1.27598 D174 -0.78928 0.00000 0.00000 0.00015 0.00015 -0.78913 D175 -2.91165 0.00000 0.00000 0.00012 0.00012 -2.91154 D176 -2.88101 0.00000 0.00000 0.00013 0.00013 -2.88088 D177 1.33705 0.00000 0.00000 0.00014 0.00014 1.33719 D178 -0.78532 0.00000 0.00000 0.00011 0.00011 -0.78521 D179 0.35957 0.00000 0.00000 -0.00024 -0.00024 0.35933 D180 2.46450 0.00000 0.00000 -0.00023 -0.00023 2.46428 D181 -1.74855 0.00000 0.00000 -0.00025 -0.00025 -1.74880 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-5.780518D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2258 -DE/DX = 0.0 ! ! R2 R(2,3) 1.571 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5481 -DE/DX = 0.0 ! ! R4 R(2,25) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0963 -DE/DX = 0.0 ! ! R6 R(3,7) 1.5732 -DE/DX = 0.0 ! ! R7 R(3,18) 1.5517 -DE/DX = 0.0 ! ! R8 R(3,27) 1.0963 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5509 -DE/DX = 0.0 ! ! R10 R(4,10) 1.5451 -DE/DX = 0.0 ! ! R11 R(4,28) 1.0853 -DE/DX = 0.0 ! ! R12 R(4,29) 1.0958 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5339 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0958 -DE/DX = 0.0 ! ! R15 R(5,31) 1.0957 -DE/DX = 0.0 ! ! R16 R(5,32) 1.0879 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5489 -DE/DX = 0.0 ! ! R18 R(6,33) 1.0947 -DE/DX = 0.0 ! ! R19 R(6,34) 1.0913 -DE/DX = 0.0 ! ! R20 R(6,35) 1.0954 -DE/DX = 0.0 ! ! R21 R(7,16) 1.5289 -DE/DX = 0.0 ! ! R22 R(8,9) 1.5611 -DE/DX = 0.0 ! ! R23 R(9,13) 1.5739 -DE/DX = 0.0 ! ! R24 R(9,20) 1.5602 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5293 -DE/DX = 0.0 ! ! R26 R(10,36) 1.0949 -DE/DX = 0.0 ! ! R27 R(10,37) 1.0953 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5579 -DE/DX = 0.0 ! ! R29 R(11,38) 1.0926 -DE/DX = 0.0 ! ! R30 R(11,39) 1.0933 -DE/DX = 0.0 ! ! R31 R(12,13) 1.579 -DE/DX = 0.0 ! ! R32 R(12,21) 1.8719 -DE/DX = 0.0 ! ! R33 R(12,24) 1.9002 -DE/DX = 0.0 ! ! R34 R(13,14) 1.5719 -DE/DX = 0.0 ! ! R35 R(13,19) 1.0922 -DE/DX = 0.0 ! ! R36 R(14,15) 1.4989 -DE/DX = 0.0 ! ! R37 R(14,40) 1.0943 -DE/DX = 0.0 ! ! R38 R(14,41) 1.0901 -DE/DX = 0.0 ! ! R39 R(15,16) 1.3395 -DE/DX = 0.0 ! ! R40 R(15,42) 1.0865 -DE/DX = 0.0 ! ! R41 R(16,17) 1.5187 -DE/DX = 0.0 ! ! R42 R(17,18) 1.5592 -DE/DX = 0.0 ! ! R43 R(17,43) 1.0958 -DE/DX = 0.0 ! ! R44 R(17,44) 1.09 -DE/DX = 0.0 ! ! R45 R(18,45) 1.0929 -DE/DX = 0.0 ! ! R46 R(18,46) 1.093 -DE/DX = 0.0 ! ! R47 R(20,47) 1.0958 -DE/DX = 0.0 ! ! R48 R(20,48) 1.0895 -DE/DX = 0.0 ! ! R49 R(20,49) 1.091 -DE/DX = 0.0 ! ! R50 R(21,22) 1.8255 -DE/DX = 0.0 ! ! R51 R(22,23) 1.5241 -DE/DX = 0.0 ! ! R52 R(22,50) 1.0939 -DE/DX = 0.0 ! ! R53 R(22,51) 1.0936 -DE/DX = 0.0 ! ! R54 R(23,24) 1.8409 -DE/DX = 0.0 ! ! R55 R(23,52) 1.0938 -DE/DX = 0.0 ! ! R56 R(23,53) 1.0925 -DE/DX = 0.0 ! ! A1 A(3,2,8) 122.6188 -DE/DX = 0.0 ! ! A2 A(3,2,25) 107.4186 -DE/DX = 0.0 ! ! A3 A(3,2,26) 107.451 -DE/DX = 0.0 ! ! A4 A(8,2,25) 102.8733 -DE/DX = 0.0 ! ! A5 A(8,2,26) 108.4745 -DE/DX = 0.0 ! ! A6 A(25,2,26) 107.0581 -DE/DX = 0.0 ! ! A7 A(2,3,7) 114.7159 -DE/DX = 0.0 ! ! A8 A(2,3,18) 113.4321 -DE/DX = 0.0 ! ! A9 A(2,3,27) 105.4468 -DE/DX = 0.0 ! ! A10 A(7,3,18) 102.535 -DE/DX = 0.0 ! ! A11 A(7,3,27) 110.4121 -DE/DX = 0.0 ! ! A12 A(18,3,27) 110.3944 -DE/DX = 0.0 ! ! A13 A(9,4,10) 113.6159 -DE/DX = 0.0 ! ! A14 A(9,4,28) 110.874 -DE/DX = 0.0 ! ! A15 A(9,4,29) 108.3801 -DE/DX = 0.0 ! ! A16 A(10,4,28) 108.612 -DE/DX = 0.0 ! ! A17 A(10,4,29) 109.2246 -DE/DX = 0.0 ! ! A18 A(28,4,29) 105.8352 -DE/DX = 0.0 ! ! A19 A(7,5,30) 110.1613 -DE/DX = 0.0 ! ! A20 A(7,5,31) 109.3286 -DE/DX = 0.0 ! ! A21 A(7,5,32) 113.4373 -DE/DX = 0.0 ! ! A22 A(30,5,31) 107.3421 -DE/DX = 0.0 ! ! A23 A(30,5,32) 108.4017 -DE/DX = 0.0 ! ! A24 A(31,5,32) 107.9693 -DE/DX = 0.0 ! ! A25 A(7,6,33) 109.576 -DE/DX = 0.0 ! ! A26 A(7,6,34) 114.059 -DE/DX = 0.0 ! ! A27 A(7,6,35) 110.0544 -DE/DX = 0.0 ! ! A28 A(33,6,34) 107.4606 -DE/DX = 0.0 ! ! A29 A(33,6,35) 107.8365 -DE/DX = 0.0 ! ! A30 A(34,6,35) 107.6412 -DE/DX = 0.0 ! ! A31 A(3,7,5) 114.5297 -DE/DX = 0.0 ! ! A32 A(3,7,6) 110.4029 -DE/DX = 0.0 ! ! A33 A(3,7,16) 95.4286 -DE/DX = 0.0 ! ! A34 A(5,7,6) 106.7708 -DE/DX = 0.0 ! ! A35 A(5,7,16) 116.9874 -DE/DX = 0.0 ! ! A36 A(6,7,16) 112.5179 -DE/DX = 0.0 ! ! A37 A(1,8,2) 118.1661 -DE/DX = 0.0 ! ! A38 A(1,8,9) 116.4226 -DE/DX = 0.0 ! ! A39 A(2,8,9) 124.1067 -DE/DX = 0.0 ! ! A40 A(4,9,8) 115.6061 -DE/DX = 0.0 ! ! A41 A(4,9,13) 111.1284 -DE/DX = 0.0 ! ! A42 A(4,9,20) 108.8729 -DE/DX = 0.0 ! ! A43 A(8,9,13) 109.1998 -DE/DX = 0.0 ! ! A44 A(8,9,20) 100.6253 -DE/DX = 0.0 ! ! A45 A(13,9,20) 110.9476 -DE/DX = 0.0 ! ! A46 A(4,10,11) 112.1842 -DE/DX = 0.0 ! ! A47 A(4,10,36) 109.4893 -DE/DX = 0.0 ! ! A48 A(4,10,37) 110.6676 -DE/DX = 0.0 ! ! A49 A(11,10,36) 109.3264 -DE/DX = 0.0 ! ! A50 A(11,10,37) 109.1232 -DE/DX = 0.0 ! ! A51 A(36,10,37) 105.8456 -DE/DX = 0.0 ! ! A52 A(10,11,12) 112.3809 -DE/DX = 0.0 ! ! A53 A(10,11,38) 108.9652 -DE/DX = 0.0 ! ! A54 A(10,11,39) 110.5684 -DE/DX = 0.0 ! ! A55 A(12,11,38) 109.605 -DE/DX = 0.0 ! ! A56 A(12,11,39) 109.3669 -DE/DX = 0.0 ! ! A57 A(38,11,39) 105.7349 -DE/DX = 0.0 ! ! A58 A(11,12,13) 112.4338 -DE/DX = 0.0 ! ! A59 A(11,12,21) 109.5102 -DE/DX = 0.0 ! ! A60 A(11,12,24) 108.7917 -DE/DX = 0.0 ! ! A61 A(13,12,21) 110.6052 -DE/DX = 0.0 ! ! A62 A(13,12,24) 110.2134 -DE/DX = 0.0 ! ! A63 A(21,12,24) 105.0069 -DE/DX = 0.0 ! ! A64 A(9,13,12) 110.9205 -DE/DX = 0.0 ! ! A65 A(9,13,14) 113.4226 -DE/DX = 0.0 ! ! A66 A(9,13,19) 106.334 -DE/DX = 0.0 ! ! A67 A(12,13,14) 112.1997 -DE/DX = 0.0 ! ! A68 A(12,13,19) 107.4518 -DE/DX = 0.0 ! ! A69 A(14,13,19) 106.0324 -DE/DX = 0.0 ! ! A70 A(13,14,15) 111.7112 -DE/DX = 0.0 ! ! A71 A(13,14,40) 106.939 -DE/DX = 0.0 ! ! A72 A(13,14,41) 110.8538 -DE/DX = 0.0 ! ! A73 A(15,14,40) 109.3449 -DE/DX = 0.0 ! ! A74 A(15,14,41) 111.021 -DE/DX = 0.0 ! ! A75 A(40,14,41) 106.7525 -DE/DX = 0.0 ! ! A76 A(14,15,16) 126.2223 -DE/DX = 0.0 ! ! A77 A(14,15,42) 114.8249 -DE/DX = 0.0 ! ! A78 A(16,15,42) 118.3201 -DE/DX = 0.0 ! ! A79 A(7,16,15) 124.0889 -DE/DX = 0.0 ! ! A80 A(7,16,17) 106.3923 -DE/DX = 0.0 ! ! A81 A(15,16,17) 126.2699 -DE/DX = 0.0 ! ! A82 A(16,17,18) 103.019 -DE/DX = 0.0 ! ! A83 A(16,17,43) 110.4068 -DE/DX = 0.0 ! ! A84 A(16,17,44) 113.3251 -DE/DX = 0.0 ! ! A85 A(18,17,43) 110.9687 -DE/DX = 0.0 ! ! A86 A(18,17,44) 113.0874 -DE/DX = 0.0 ! ! A87 A(43,17,44) 106.1357 -DE/DX = 0.0 ! ! A88 A(3,18,17) 104.6794 -DE/DX = 0.0 ! ! A89 A(3,18,45) 112.0383 -DE/DX = 0.0 ! ! A90 A(3,18,46) 110.0629 -DE/DX = 0.0 ! ! A91 A(17,18,45) 112.8307 -DE/DX = 0.0 ! ! A92 A(17,18,46) 111.0102 -DE/DX = 0.0 ! ! A93 A(45,18,46) 106.2976 -DE/DX = 0.0 ! ! A94 A(9,20,47) 109.6183 -DE/DX = 0.0 ! ! A95 A(9,20,48) 112.4118 -DE/DX = 0.0 ! ! A96 A(9,20,49) 110.7401 -DE/DX = 0.0 ! ! A97 A(47,20,48) 106.7617 -DE/DX = 0.0 ! ! A98 A(47,20,49) 108.0605 -DE/DX = 0.0 ! ! A99 A(48,20,49) 109.0814 -DE/DX = 0.0 ! ! A100 A(12,21,22) 94.4618 -DE/DX = 0.0 ! ! A101 A(21,22,23) 107.1403 -DE/DX = 0.0 ! ! A102 A(21,22,50) 110.4658 -DE/DX = 0.0 ! ! A103 A(21,22,51) 107.3892 -DE/DX = 0.0 ! ! A104 A(23,22,50) 111.2145 -DE/DX = 0.0 ! ! A105 A(23,22,51) 111.726 -DE/DX = 0.0 ! ! A106 A(50,22,51) 108.8314 -DE/DX = 0.0 ! ! A107 A(22,23,24) 108.244 -DE/DX = 0.0 ! ! A108 A(22,23,52) 111.3979 -DE/DX = 0.0 ! ! A109 A(22,23,53) 110.6906 -DE/DX = 0.0 ! ! A110 A(24,23,52) 107.7768 -DE/DX = 0.0 ! ! A111 A(24,23,53) 109.5497 -DE/DX = 0.0 ! ! A112 A(52,23,53) 109.119 -DE/DX = 0.0 ! ! A113 A(12,24,23) 98.9802 -DE/DX = 0.0 ! ! D1 D(8,2,3,7) 33.9967 -DE/DX = 0.0 ! ! D2 D(8,2,3,18) -83.3832 -DE/DX = 0.0 ! ! D3 D(8,2,3,27) 155.6999 -DE/DX = 0.0 ! ! D4 D(25,2,3,7) -84.5593 -DE/DX = 0.0 ! ! D5 D(25,2,3,18) 158.0608 -DE/DX = 0.0 ! ! D6 D(25,2,3,27) 37.1438 -DE/DX = 0.0 ! ! D7 D(26,2,3,7) 160.5494 -DE/DX = 0.0 ! ! D8 D(26,2,3,18) 43.1695 -DE/DX = 0.0 ! ! D9 D(26,2,3,27) -77.7475 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) -97.4134 -DE/DX = 0.0 ! ! D11 D(3,2,8,9) 96.1215 -DE/DX = 0.0 ! ! D12 D(25,2,8,1) 23.306 -DE/DX = 0.0 ! ! D13 D(25,2,8,9) -143.1591 -DE/DX = 0.0 ! ! D14 D(26,2,8,1) 136.4853 -DE/DX = 0.0 ! ! D15 D(26,2,8,9) -29.9798 -DE/DX = 0.0 ! ! D16 D(2,3,7,5) 48.5248 -DE/DX = 0.0 ! ! D17 D(2,3,7,6) 169.0649 -DE/DX = 0.0 ! ! D18 D(2,3,7,16) -74.4608 -DE/DX = 0.0 ! ! D19 D(18,3,7,5) 171.9462 -DE/DX = 0.0 ! ! D20 D(18,3,7,6) -67.5136 -DE/DX = 0.0 ! ! D21 D(18,3,7,16) 48.9606 -DE/DX = 0.0 ! ! D22 D(27,3,7,5) -70.4311 -DE/DX = 0.0 ! ! D23 D(27,3,7,6) 50.109 -DE/DX = 0.0 ! ! D24 D(27,3,7,16) 166.5833 -DE/DX = 0.0 ! ! D25 D(2,3,18,17) 91.953 -DE/DX = 0.0 ! ! D26 D(2,3,18,45) -30.6465 -DE/DX = 0.0 ! ! D27 D(2,3,18,46) -148.6902 -DE/DX = 0.0 ! ! D28 D(7,3,18,17) -32.3237 -DE/DX = 0.0 ! ! D29 D(7,3,18,45) -154.9231 -DE/DX = 0.0 ! ! D30 D(7,3,18,46) 87.0332 -DE/DX = 0.0 ! ! D31 D(27,3,18,17) -149.9589 -DE/DX = 0.0 ! ! D32 D(27,3,18,45) 87.4416 -DE/DX = 0.0 ! ! D33 D(27,3,18,46) -30.6021 -DE/DX = 0.0 ! ! D34 D(10,4,9,8) -152.7109 -DE/DX = 0.0 ! ! D35 D(10,4,9,13) -27.5298 -DE/DX = 0.0 ! ! D36 D(10,4,9,20) 94.9607 -DE/DX = 0.0 ! ! D37 D(28,4,9,8) -30.0594 -DE/DX = 0.0 ! ! D38 D(28,4,9,13) 95.1217 -DE/DX = 0.0 ! ! D39 D(28,4,9,20) -142.3878 -DE/DX = 0.0 ! ! D40 D(29,4,9,8) 85.6907 -DE/DX = 0.0 ! ! D41 D(29,4,9,13) -149.1282 -DE/DX = 0.0 ! ! D42 D(29,4,9,20) -26.6377 -DE/DX = 0.0 ! ! D43 D(9,4,10,11) -32.0251 -DE/DX = 0.0 ! ! D44 D(9,4,10,36) -153.5886 -DE/DX = 0.0 ! ! D45 D(9,4,10,37) 90.1118 -DE/DX = 0.0 ! ! D46 D(28,4,10,11) -155.9141 -DE/DX = 0.0 ! ! D47 D(28,4,10,36) 82.5225 -DE/DX = 0.0 ! ! D48 D(28,4,10,37) -33.7771 -DE/DX = 0.0 ! ! D49 D(29,4,10,11) 89.1015 -DE/DX = 0.0 ! ! D50 D(29,4,10,36) -32.4619 -DE/DX = 0.0 ! ! D51 D(29,4,10,37) -148.7615 -DE/DX = 0.0 ! ! D52 D(30,5,7,3) -175.4025 -DE/DX = 0.0 ! ! D53 D(30,5,7,6) 62.0665 -DE/DX = 0.0 ! ! D54 D(30,5,7,16) -64.9706 -DE/DX = 0.0 ! ! D55 D(31,5,7,3) 66.8689 -DE/DX = 0.0 ! ! D56 D(31,5,7,6) -55.6621 -DE/DX = 0.0 ! ! D57 D(31,5,7,16) 177.3008 -DE/DX = 0.0 ! ! D58 D(32,5,7,3) -53.6878 -DE/DX = 0.0 ! ! D59 D(32,5,7,6) -176.2188 -DE/DX = 0.0 ! ! D60 D(32,5,7,16) 56.7441 -DE/DX = 0.0 ! ! D61 D(33,6,7,3) 177.9242 -DE/DX = 0.0 ! ! D62 D(33,6,7,5) -56.9955 -DE/DX = 0.0 ! ! D63 D(33,6,7,16) 72.6479 -DE/DX = 0.0 ! ! D64 D(34,6,7,3) 57.4252 -DE/DX = 0.0 ! ! D65 D(34,6,7,5) -177.4945 -DE/DX = 0.0 ! ! D66 D(34,6,7,16) -47.851 -DE/DX = 0.0 ! ! D67 D(35,6,7,3) -63.6584 -DE/DX = 0.0 ! ! D68 D(35,6,7,5) 61.4219 -DE/DX = 0.0 ! ! D69 D(35,6,7,16) -168.9346 -DE/DX = 0.0 ! ! D70 D(3,7,16,15) 110.9024 -DE/DX = 0.0 ! ! D71 D(3,7,16,17) -49.7775 -DE/DX = 0.0 ! ! D72 D(5,7,16,15) -10.1881 -DE/DX = 0.0 ! ! D73 D(5,7,16,17) -170.8679 -DE/DX = 0.0 ! ! D74 D(6,7,16,15) -134.3583 -DE/DX = 0.0 ! ! D75 D(6,7,16,17) 64.9619 -DE/DX = 0.0 ! ! D76 D(1,8,9,4) -178.7103 -DE/DX = 0.0 ! ! D77 D(1,8,9,13) 55.122 -DE/DX = 0.0 ! ! D78 D(1,8,9,20) -61.6541 -DE/DX = 0.0 ! ! D79 D(2,8,9,4) -12.0304 -DE/DX = 0.0 ! ! D80 D(2,8,9,13) -138.198 -DE/DX = 0.0 ! ! D81 D(2,8,9,20) 105.0259 -DE/DX = 0.0 ! ! D82 D(4,9,13,12) 61.1548 -DE/DX = 0.0 ! ! D83 D(4,9,13,14) -66.1771 -DE/DX = 0.0 ! ! D84 D(4,9,13,19) 177.6808 -DE/DX = 0.0 ! ! D85 D(8,9,13,12) -170.1491 -DE/DX = 0.0 ! ! D86 D(8,9,13,14) 62.519 -DE/DX = 0.0 ! ! D87 D(8,9,13,19) -53.6231 -DE/DX = 0.0 ! ! D88 D(20,9,13,12) -60.1277 -DE/DX = 0.0 ! ! D89 D(20,9,13,14) 172.5404 -DE/DX = 0.0 ! ! D90 D(20,9,13,19) 56.3983 -DE/DX = 0.0 ! ! D91 D(4,9,20,47) 66.8533 -DE/DX = 0.0 ! ! D92 D(4,9,20,48) -51.7134 -DE/DX = 0.0 ! ! D93 D(4,9,20,49) -174.0092 -DE/DX = 0.0 ! ! D94 D(8,9,20,47) -55.0735 -DE/DX = 0.0 ! ! D95 D(8,9,20,48) -173.6402 -DE/DX = 0.0 ! ! D96 D(8,9,20,49) 64.064 -DE/DX = 0.0 ! ! D97 D(13,9,20,47) -170.5473 -DE/DX = 0.0 ! ! D98 D(13,9,20,48) 70.8861 -DE/DX = 0.0 ! ! D99 D(13,9,20,49) -51.4098 -DE/DX = 0.0 ! ! D100 D(4,10,11,12) 61.5762 -DE/DX = 0.0 ! ! D101 D(4,10,11,38) -60.1056 -DE/DX = 0.0 ! ! D102 D(4,10,11,39) -175.9055 -DE/DX = 0.0 ! ! D103 D(36,10,11,12) -176.7671 -DE/DX = 0.0 ! ! D104 D(36,10,11,38) 61.5511 -DE/DX = 0.0 ! ! D105 D(36,10,11,39) -54.2488 -DE/DX = 0.0 ! ! D106 D(37,10,11,12) -61.4356 -DE/DX = 0.0 ! ! D107 D(37,10,11,38) 176.8825 -DE/DX = 0.0 ! ! D108 D(37,10,11,39) 61.0827 -DE/DX = 0.0 ! ! D109 D(10,11,12,13) -26.7207 -DE/DX = 0.0 ! ! D110 D(10,11,12,21) 96.6613 -DE/DX = 0.0 ! ! D111 D(10,11,12,24) -149.0875 -DE/DX = 0.0 ! ! D112 D(38,11,12,13) 94.5959 -DE/DX = 0.0 ! ! D113 D(38,11,12,21) -142.0221 -DE/DX = 0.0 ! ! D114 D(38,11,12,24) -27.7709 -DE/DX = 0.0 ! ! D115 D(39,11,12,13) -149.9149 -DE/DX = 0.0 ! ! D116 D(39,11,12,21) -26.5329 -DE/DX = 0.0 ! ! D117 D(39,11,12,24) 87.7183 -DE/DX = 0.0 ! ! D118 D(11,12,13,9) -32.3485 -DE/DX = 0.0 ! ! D119 D(11,12,13,14) 95.6498 -DE/DX = 0.0 ! ! D120 D(11,12,13,19) -148.184 -DE/DX = 0.0 ! ! D121 D(21,12,13,9) -155.1166 -DE/DX = 0.0 ! ! D122 D(21,12,13,14) -27.1183 -DE/DX = 0.0 ! ! D123 D(21,12,13,19) 89.0479 -DE/DX = 0.0 ! ! D124 D(24,12,13,9) 89.2113 -DE/DX = 0.0 ! ! D125 D(24,12,13,14) -142.7904 -DE/DX = 0.0 ! ! D126 D(24,12,13,19) -26.6242 -DE/DX = 0.0 ! ! D127 D(11,12,21,22) 81.962 -DE/DX = 0.0 ! ! D128 D(13,12,21,22) -153.5837 -DE/DX = 0.0 ! ! D129 D(24,12,21,22) -34.7049 -DE/DX = 0.0 ! ! D130 D(11,12,24,23) -104.7167 -DE/DX = 0.0 ! ! D131 D(13,12,24,23) 131.5834 -DE/DX = 0.0 ! ! D132 D(21,12,24,23) 12.4418 -DE/DX = 0.0 ! ! D133 D(9,13,14,15) -52.3098 -DE/DX = 0.0 ! ! D134 D(9,13,14,40) -171.9129 -DE/DX = 0.0 ! ! D135 D(9,13,14,41) 72.0818 -DE/DX = 0.0 ! ! D136 D(12,13,14,15) -178.9709 -DE/DX = 0.0 ! ! D137 D(12,13,14,40) 61.426 -DE/DX = 0.0 ! ! D138 D(12,13,14,41) -54.5793 -DE/DX = 0.0 ! ! D139 D(19,13,14,15) 64.01 -DE/DX = 0.0 ! ! D140 D(19,13,14,40) -55.5931 -DE/DX = 0.0 ! ! D141 D(19,13,14,41) -171.5985 -DE/DX = 0.0 ! ! D142 D(13,14,15,16) 105.9231 -DE/DX = 0.0 ! ! D143 D(13,14,15,42) -64.7447 -DE/DX = 0.0 ! ! D144 D(40,14,15,16) -135.9026 -DE/DX = 0.0 ! ! D145 D(40,14,15,42) 53.4296 -DE/DX = 0.0 ! ! D146 D(41,14,15,16) -18.3749 -DE/DX = 0.0 ! ! D147 D(41,14,15,42) 170.9574 -DE/DX = 0.0 ! ! D148 D(14,15,16,7) -153.8108 -DE/DX = 0.0 ! ! D149 D(14,15,16,17) 3.0057 -DE/DX = 0.0 ! ! D150 D(42,15,16,7) 16.565 -DE/DX = 0.0 ! ! D151 D(42,15,16,17) 173.3815 -DE/DX = 0.0 ! ! D152 D(7,16,17,18) 31.1519 -DE/DX = 0.0 ! ! D153 D(7,16,17,43) -87.3975 -DE/DX = 0.0 ! ! D154 D(7,16,17,44) 153.6995 -DE/DX = 0.0 ! ! D155 D(15,16,17,18) -128.9807 -DE/DX = 0.0 ! ! D156 D(15,16,17,43) 112.47 -DE/DX = 0.0 ! ! D157 D(15,16,17,44) -6.4331 -DE/DX = 0.0 ! ! D158 D(16,17,18,3) 1.646 -DE/DX = 0.0 ! ! D159 D(16,17,18,45) 123.7288 -DE/DX = 0.0 ! ! D160 D(16,17,18,46) -117.0716 -DE/DX = 0.0 ! ! D161 D(43,17,18,3) 119.8021 -DE/DX = 0.0 ! ! D162 D(43,17,18,45) -118.1151 -DE/DX = 0.0 ! ! D163 D(43,17,18,46) 1.0845 -DE/DX = 0.0 ! ! D164 D(44,17,18,3) -121.0608 -DE/DX = 0.0 ! ! D165 D(44,17,18,45) 1.022 -DE/DX = 0.0 ! ! D166 D(44,17,18,46) 120.2216 -DE/DX = 0.0 ! ! D167 D(12,21,22,23) 51.685 -DE/DX = 0.0 ! ! D168 D(12,21,22,50) -69.5998 -DE/DX = 0.0 ! ! D169 D(12,21,22,51) 171.8513 -DE/DX = 0.0 ! ! D170 D(21,22,23,24) -47.7111 -DE/DX = 0.0 ! ! D171 D(21,22,23,52) -166.0339 -DE/DX = 0.0 ! ! D172 D(21,22,23,53) 72.3633 -DE/DX = 0.0 ! ! D173 D(50,22,23,24) 73.1001 -DE/DX = 0.0 ! ! D174 D(50,22,23,52) -45.2226 -DE/DX = 0.0 ! ! D175 D(50,22,23,53) -166.8255 -DE/DX = 0.0 ! ! D176 D(51,22,23,24) -165.0699 -DE/DX = 0.0 ! ! D177 D(51,22,23,52) 76.6074 -DE/DX = 0.0 ! ! D178 D(51,22,23,53) -44.9955 -DE/DX = 0.0 ! ! D179 D(22,23,24,12) 20.6017 -DE/DX = 0.0 ! ! D180 D(52,23,24,12) 141.2057 -DE/DX = 0.0 ! ! 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TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 7 hours 54 minutes 44.4 seconds. File lengths (MBytes): RWF= 1625 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 16 09:31:30 2013.