Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90138/Gau-10026.inp" -scrdir="/home/scan-user-1/run/90138/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10027. 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 13-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6685494.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiric alDispersion=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 C 6.24492 -3.07445 4.00058 C 6.2831 -4.13166 2.82869 H 6.89614 -3.3652 4.82762 H 6.69065 -2.13979 3.63292 C 4.99876 -5.06644 2.5898 C 4.47641 -5.78696 3.87302 C 3.02883 -5.61891 4.4024 C 4.89557 -2.72022 4.54145 C 3.89691 -4.24298 1.87395 C 7.75838 -5.88188 1.61343 O 5.20189 -6.61812 4.43277 C 4.34154 -3.29483 5.62301 H 2.65925 -6.65292 4.47832 C 2.79877 -4.96147 5.81045 C 3.91445 -5.3472 6.79711 C 6.63376 -6.9007 1.68919 C 5.2892 -6.2076 1.55724 H 6.6876 -7.49194 2.60758 H 6.74544 -7.6155 0.86457 H 4.49829 -6.96847 1.60834 H 5.24298 -5.80273 0.53624 C 5.01329 -4.30897 6.54257 H 1.829 -5.31238 6.18574 C 2.44421 -2.80495 7.21317 H 3.55854 -5.2729 7.83179 H 4.26477 -6.3766 6.67969 H 5.89592 -4.78124 6.1124 H 5.31796 -3.83263 7.48057 C 2.8414 -3.39897 5.83923 C 1.88835 -2.75416 4.82023 H 2.48761 -1.70922 7.18663 H 1.41967 -3.09272 7.476 H 3.08949 -3.11604 8.03974 H 2.04198 -3.08432 3.79585 H 0.84637 -2.9873 5.06988 H 1.99138 -1.66256 4.82189 H 2.37652 -5.17398 3.65317 C 7.69114 -4.84337 2.74557 H 6.26681 -3.49978 1.92384 H 7.68643 -5.37974 0.63771 H 8.71938 -6.41422 1.60605 S 8.25208 -5.67335 4.30834 S 8.99076 -3.56766 2.3245 C 9.75183 -4.70616 4.60914 C 10.33615 -4.30755 3.27449 H 10.46471 -5.30622 5.18274 H 9.49733 -3.8294 5.21511 H 10.74192 -5.16847 2.73242 H 11.14428 -3.58123 3.4019 H 4.30846 -2.04862 3.92061 H 3.54131 -3.40022 2.45448 H 3.02899 -4.86293 1.62102 H 4.26646 -3.82391 0.92948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5788 estimate D2E/DX2 ! ! R2 R(1,3) 1.0921 estimate D2E/DX2 ! ! R3 R(1,4) 1.0988 estimate D2E/DX2 ! ! R4 R(1,8) 1.4963 estimate D2E/DX2 ! ! R5 R(2,5) 1.6064 estimate D2E/DX2 ! ! R6 R(2,38) 1.5799 estimate D2E/DX2 ! ! R7 R(2,39) 1.1038 estimate D2E/DX2 ! ! R8 R(5,6) 1.5616 estimate D2E/DX2 ! ! R9 R(5,9) 1.5507 estimate D2E/DX2 ! ! R10 R(5,17) 1.5661 estimate D2E/DX2 ! ! R11 R(6,7) 1.5505 estimate D2E/DX2 ! ! R12 R(6,11) 1.2371 estimate D2E/DX2 ! ! R13 R(7,13) 1.1007 estimate D2E/DX2 ! ! R14 R(7,14) 1.5709 estimate D2E/DX2 ! ! R15 R(7,37) 1.0885 estimate D2E/DX2 ! ! R16 R(8,12) 1.3442 estimate D2E/DX2 ! ! R17 R(8,50) 1.0868 estimate D2E/DX2 ! ! R18 R(9,51) 1.0834 estimate D2E/DX2 ! ! R19 R(9,52) 1.0962 estimate D2E/DX2 ! ! R20 R(9,53) 1.0974 estimate D2E/DX2 ! ! R21 R(10,16) 1.5194 estimate D2E/DX2 ! ! R22 R(10,38) 1.5378 estimate D2E/DX2 ! ! R23 R(10,40) 1.0997 estimate D2E/DX2 ! ! R24 R(10,41) 1.0986 estimate D2E/DX2 ! ! R25 R(12,22) 1.5249 estimate D2E/DX2 ! ! R26 R(12,29) 1.5192 estimate D2E/DX2 ! ! R27 R(14,15) 1.5385 estimate D2E/DX2 ! ! R28 R(14,23) 1.0975 estimate D2E/DX2 ! ! R29 R(14,29) 1.5633 estimate D2E/DX2 ! ! R30 R(15,22) 1.533 estimate D2E/DX2 ! ! R31 R(15,25) 1.0967 estimate D2E/DX2 ! ! R32 R(15,26) 1.0937 estimate D2E/DX2 ! ! R33 R(16,17) 1.5184 estimate D2E/DX2 ! ! R34 R(16,18) 1.0936 estimate D2E/DX2 ! ! R35 R(16,19) 1.097 estimate D2E/DX2 ! ! R36 R(17,20) 1.0987 estimate D2E/DX2 ! ! R37 R(17,21) 1.0993 estimate D2E/DX2 ! ! R38 R(22,27) 1.0896 estimate D2E/DX2 ! ! R39 R(22,28) 1.0952 estimate D2E/DX2 ! ! R40 R(24,29) 1.5487 estimate D2E/DX2 ! ! R41 R(24,31) 1.0969 estimate D2E/DX2 ! ! R42 R(24,32) 1.0962 estimate D2E/DX2 ! ! R43 R(24,33) 1.0938 estimate D2E/DX2 ! ! R44 R(29,30) 1.537 estimate D2E/DX2 ! ! R45 R(30,34) 1.0872 estimate D2E/DX2 ! ! R46 R(30,35) 1.0965 estimate D2E/DX2 ! ! R47 R(30,36) 1.0965 estimate D2E/DX2 ! ! R48 R(38,42) 1.8563 estimate D2E/DX2 ! ! R49 R(38,43) 1.8692 estimate D2E/DX2 ! ! R50 R(42,44) 1.8097 estimate D2E/DX2 ! ! R51 R(43,45) 1.8055 estimate D2E/DX2 ! ! R52 R(44,45) 1.5105 estimate D2E/DX2 ! ! R53 R(44,46) 1.0942 estimate D2E/DX2 ! ! R54 R(44,47) 1.0958 estimate D2E/DX2 ! ! R55 R(45,48) 1.0953 estimate D2E/DX2 ! ! R56 R(45,49) 1.094 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.6809 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.1451 estimate D2E/DX2 ! ! A3 A(2,1,8) 116.6583 estimate D2E/DX2 ! ! A4 A(3,1,4) 103.7662 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.0895 estimate D2E/DX2 ! ! A6 A(4,1,8) 106.5821 estimate D2E/DX2 ! ! A7 A(1,2,5) 118.7334 estimate D2E/DX2 ! ! A8 A(1,2,38) 111.2397 estimate D2E/DX2 ! ! A9 A(1,2,39) 102.9912 estimate D2E/DX2 ! ! A10 A(5,2,38) 116.2698 estimate D2E/DX2 ! ! A11 A(5,2,39) 101.5033 estimate D2E/DX2 ! ! A12 A(38,2,39) 103.1744 estimate D2E/DX2 ! ! A13 A(2,5,6) 114.4394 estimate D2E/DX2 ! ! A14 A(2,5,9) 109.1321 estimate D2E/DX2 ! ! A15 A(2,5,17) 111.9496 estimate D2E/DX2 ! ! A16 A(6,5,9) 112.7478 estimate D2E/DX2 ! ! A17 A(6,5,17) 105.5218 estimate D2E/DX2 ! ! A18 A(9,5,17) 102.3774 estimate D2E/DX2 ! ! A19 A(5,6,7) 122.8777 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.0538 estimate D2E/DX2 ! ! A21 A(7,6,11) 117.7648 estimate D2E/DX2 ! ! A22 A(6,7,13) 103.6044 estimate D2E/DX2 ! ! A23 A(6,7,14) 119.2175 estimate D2E/DX2 ! ! A24 A(6,7,37) 111.6415 estimate D2E/DX2 ! ! A25 A(13,7,14) 106.3889 estimate D2E/DX2 ! ! A26 A(13,7,37) 103.3118 estimate D2E/DX2 ! ! A27 A(14,7,37) 110.9851 estimate D2E/DX2 ! ! A28 A(1,8,12) 124.1489 estimate D2E/DX2 ! ! A29 A(1,8,50) 115.2755 estimate D2E/DX2 ! ! A30 A(12,8,50) 120.0746 estimate D2E/DX2 ! ! A31 A(5,9,51) 113.5125 estimate D2E/DX2 ! ! A32 A(5,9,52) 111.641 estimate D2E/DX2 ! ! A33 A(5,9,53) 111.1507 estimate D2E/DX2 ! ! A34 A(51,9,52) 107.6802 estimate D2E/DX2 ! ! A35 A(51,9,53) 105.9416 estimate D2E/DX2 ! ! A36 A(52,9,53) 106.5007 estimate D2E/DX2 ! ! A37 A(16,10,38) 112.5674 estimate D2E/DX2 ! ! A38 A(16,10,40) 107.5775 estimate D2E/DX2 ! ! A39 A(16,10,41) 108.8373 estimate D2E/DX2 ! ! A40 A(38,10,40) 109.998 estimate D2E/DX2 ! ! A41 A(38,10,41) 111.742 estimate D2E/DX2 ! ! A42 A(40,10,41) 105.8146 estimate D2E/DX2 ! ! A43 A(8,12,22) 126.0101 estimate D2E/DX2 ! ! A44 A(8,12,29) 123.4221 estimate D2E/DX2 ! ! A45 A(22,12,29) 107.6725 estimate D2E/DX2 ! ! A46 A(7,14,15) 111.3272 estimate D2E/DX2 ! ! A47 A(7,14,23) 107.5839 estimate D2E/DX2 ! ! A48 A(7,14,29) 115.5177 estimate D2E/DX2 ! ! A49 A(15,14,23) 109.9575 estimate D2E/DX2 ! ! A50 A(15,14,29) 102.6503 estimate D2E/DX2 ! ! A51 A(23,14,29) 109.7169 estimate D2E/DX2 ! ! A52 A(14,15,22) 104.0937 estimate D2E/DX2 ! ! A53 A(14,15,25) 110.6536 estimate D2E/DX2 ! ! A54 A(14,15,26) 113.5408 estimate D2E/DX2 ! ! A55 A(22,15,25) 110.083 estimate D2E/DX2 ! ! A56 A(22,15,26) 112.9553 estimate D2E/DX2 ! ! A57 A(25,15,26) 105.605 estimate D2E/DX2 ! ! A58 A(10,16,17) 110.1828 estimate D2E/DX2 ! ! A59 A(10,16,18) 111.5903 estimate D2E/DX2 ! ! A60 A(10,16,19) 108.9106 estimate D2E/DX2 ! ! A61 A(17,16,18) 111.3065 estimate D2E/DX2 ! ! A62 A(17,16,19) 108.7991 estimate D2E/DX2 ! ! A63 A(18,16,19) 105.9018 estimate D2E/DX2 ! ! A64 A(5,17,16) 116.0731 estimate D2E/DX2 ! ! A65 A(5,17,20) 109.9042 estimate D2E/DX2 ! ! A66 A(5,17,21) 109.6445 estimate D2E/DX2 ! ! A67 A(16,17,20) 108.4992 estimate D2E/DX2 ! ! A68 A(16,17,21) 106.6215 estimate D2E/DX2 ! ! A69 A(20,17,21) 105.5445 estimate D2E/DX2 ! ! A70 A(12,22,15) 103.5782 estimate D2E/DX2 ! ! A71 A(12,22,27) 114.0194 estimate D2E/DX2 ! ! A72 A(12,22,28) 110.4721 estimate D2E/DX2 ! ! A73 A(15,22,27) 110.6497 estimate D2E/DX2 ! ! A74 A(15,22,28) 110.5934 estimate D2E/DX2 ! ! A75 A(27,22,28) 107.5357 estimate D2E/DX2 ! ! A76 A(29,24,31) 110.5819 estimate D2E/DX2 ! ! A77 A(29,24,32) 110.5939 estimate D2E/DX2 ! ! A78 A(29,24,33) 114.2072 estimate D2E/DX2 ! ! A79 A(31,24,32) 107.7596 estimate D2E/DX2 ! ! A80 A(31,24,33) 106.2036 estimate D2E/DX2 ! ! A81 A(32,24,33) 107.1899 estimate D2E/DX2 ! ! A82 A(12,29,14) 95.3257 estimate D2E/DX2 ! ! A83 A(12,29,24) 110.6849 estimate D2E/DX2 ! ! A84 A(12,29,30) 119.2855 estimate D2E/DX2 ! ! A85 A(14,29,24) 113.1228 estimate D2E/DX2 ! ! A86 A(14,29,30) 112.9656 estimate D2E/DX2 ! ! A87 A(24,29,30) 105.559 estimate D2E/DX2 ! ! A88 A(29,30,34) 114.1829 estimate D2E/DX2 ! ! A89 A(29,30,35) 110.4308 estimate D2E/DX2 ! ! A90 A(29,30,36) 111.0015 estimate D2E/DX2 ! ! A91 A(34,30,35) 106.5129 estimate D2E/DX2 ! ! A92 A(34,30,36) 106.8872 estimate D2E/DX2 ! ! A93 A(35,30,36) 107.4948 estimate D2E/DX2 ! ! A94 A(2,38,10) 112.4532 estimate D2E/DX2 ! ! A95 A(2,38,42) 115.2422 estimate D2E/DX2 ! ! A96 A(2,38,43) 108.909 estimate D2E/DX2 ! ! A97 A(10,38,42) 107.7366 estimate D2E/DX2 ! ! A98 A(10,38,43) 105.3471 estimate D2E/DX2 ! ! A99 A(42,38,43) 106.5413 estimate D2E/DX2 ! ! A100 A(38,42,44) 98.7079 estimate D2E/DX2 ! ! A101 A(38,43,45) 96.8855 estimate D2E/DX2 ! ! A102 A(42,44,45) 108.3456 estimate D2E/DX2 ! ! A103 A(42,44,46) 109.509 estimate D2E/DX2 ! ! A104 A(42,44,47) 109.0907 estimate D2E/DX2 ! ! A105 A(45,44,46) 110.8473 estimate D2E/DX2 ! ! A106 A(45,44,47) 111.5511 estimate D2E/DX2 ! ! A107 A(46,44,47) 107.4705 estimate D2E/DX2 ! ! A108 A(43,45,44) 106.5461 estimate D2E/DX2 ! ! A109 A(43,45,48) 109.7401 estimate D2E/DX2 ! ! A110 A(43,45,49) 109.8552 estimate D2E/DX2 ! ! A111 A(44,45,48) 111.9117 estimate D2E/DX2 ! ! A112 A(44,45,49) 110.9805 estimate D2E/DX2 ! ! A113 A(48,45,49) 107.8076 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 108.3752 estimate D2E/DX2 ! ! D2 D(3,1,2,38) -30.6172 estimate D2E/DX2 ! ! D3 D(3,1,2,39) -140.5317 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -138.0612 estimate D2E/DX2 ! ! D5 D(4,1,2,38) 82.9464 estimate D2E/DX2 ! ! D6 D(4,1,2,39) -26.9681 estimate D2E/DX2 ! ! D7 D(8,1,2,5) -18.0232 estimate D2E/DX2 ! ! D8 D(8,1,2,38) -157.0155 estimate D2E/DX2 ! ! D9 D(8,1,2,39) 93.07 estimate D2E/DX2 ! ! D10 D(2,1,8,12) 95.3611 estimate D2E/DX2 ! ! D11 D(2,1,8,50) -76.4951 estimate D2E/DX2 ! ! D12 D(3,1,8,12) -32.3137 estimate D2E/DX2 ! ! D13 D(3,1,8,50) 155.8301 estimate D2E/DX2 ! ! D14 D(4,1,8,12) -143.7697 estimate D2E/DX2 ! ! D15 D(4,1,8,50) 44.3741 estimate D2E/DX2 ! ! D16 D(1,2,5,6) -50.4825 estimate D2E/DX2 ! ! D17 D(1,2,5,9) 76.906 estimate D2E/DX2 ! ! D18 D(1,2,5,17) -170.4864 estimate D2E/DX2 ! ! D19 D(38,2,5,6) 86.5151 estimate D2E/DX2 ! ! D20 D(38,2,5,9) -146.0964 estimate D2E/DX2 ! ! D21 D(38,2,5,17) -33.4888 estimate D2E/DX2 ! ! D22 D(39,2,5,6) -162.3955 estimate D2E/DX2 ! ! D23 D(39,2,5,9) -35.007 estimate D2E/DX2 ! ! D24 D(39,2,5,17) 77.6006 estimate D2E/DX2 ! ! D25 D(1,2,38,10) 179.9027 estimate D2E/DX2 ! ! D26 D(1,2,38,42) 55.8978 estimate D2E/DX2 ! ! D27 D(1,2,38,43) -63.7205 estimate D2E/DX2 ! ! D28 D(5,2,38,10) 39.8163 estimate D2E/DX2 ! ! D29 D(5,2,38,42) -84.1886 estimate D2E/DX2 ! ! D30 D(5,2,38,43) 156.1931 estimate D2E/DX2 ! ! D31 D(39,2,38,10) -70.3007 estimate D2E/DX2 ! ! D32 D(39,2,38,42) 165.6944 estimate D2E/DX2 ! ! D33 D(39,2,38,43) 46.0762 estimate D2E/DX2 ! ! D34 D(2,5,6,7) 122.2535 estimate D2E/DX2 ! ! D35 D(2,5,6,11) -64.2212 estimate D2E/DX2 ! ! D36 D(9,5,6,7) -3.2614 estimate D2E/DX2 ! ! D37 D(9,5,6,11) 170.2639 estimate D2E/DX2 ! ! D38 D(17,5,6,7) -114.2191 estimate D2E/DX2 ! ! D39 D(17,5,6,11) 59.3063 estimate D2E/DX2 ! ! D40 D(2,5,9,51) -62.4504 estimate D2E/DX2 ! ! D41 D(2,5,9,52) 175.616 estimate D2E/DX2 ! ! D42 D(2,5,9,53) 56.8563 estimate D2E/DX2 ! ! D43 D(6,5,9,51) 65.8884 estimate D2E/DX2 ! ! D44 D(6,5,9,52) -56.0453 estimate D2E/DX2 ! ! D45 D(6,5,9,53) -174.8049 estimate D2E/DX2 ! ! D46 D(17,5,9,51) 178.7866 estimate D2E/DX2 ! ! D47 D(17,5,9,52) 56.8529 estimate D2E/DX2 ! ! D48 D(17,5,9,53) -61.9067 estimate D2E/DX2 ! ! D49 D(2,5,17,16) 41.9553 estimate D2E/DX2 ! ! D50 D(2,5,17,20) 165.5182 estimate D2E/DX2 ! ! D51 D(2,5,17,21) -78.8953 estimate D2E/DX2 ! ! D52 D(6,5,17,16) -83.1357 estimate D2E/DX2 ! ! D53 D(6,5,17,20) 40.4272 estimate D2E/DX2 ! ! D54 D(6,5,17,21) 156.0137 estimate D2E/DX2 ! ! D55 D(9,5,17,16) 158.7124 estimate D2E/DX2 ! ! D56 D(9,5,17,20) -77.7247 estimate D2E/DX2 ! ! D57 D(9,5,17,21) 37.8618 estimate D2E/DX2 ! ! D58 D(5,6,7,13) 125.5633 estimate D2E/DX2 ! ! D59 D(5,6,7,14) -116.5341 estimate D2E/DX2 ! ! D60 D(5,6,7,37) 15.022 estimate D2E/DX2 ! ! D61 D(11,6,7,13) -48.0407 estimate D2E/DX2 ! ! D62 D(11,6,7,14) 69.8619 estimate D2E/DX2 ! ! D63 D(11,6,7,37) -158.582 estimate D2E/DX2 ! ! D64 D(6,7,14,15) -35.3903 estimate D2E/DX2 ! ! D65 D(6,7,14,23) -155.928 estimate D2E/DX2 ! ! D66 D(6,7,14,29) 81.1538 estimate D2E/DX2 ! ! D67 D(13,7,14,15) 81.0591 estimate D2E/DX2 ! ! D68 D(13,7,14,23) -39.4786 estimate D2E/DX2 ! ! D69 D(13,7,14,29) -162.3968 estimate D2E/DX2 ! ! D70 D(37,7,14,15) -167.2338 estimate D2E/DX2 ! ! D71 D(37,7,14,23) 72.2284 estimate D2E/DX2 ! ! D72 D(37,7,14,29) -50.6898 estimate D2E/DX2 ! ! D73 D(1,8,12,22) 5.1259 estimate D2E/DX2 ! ! D74 D(1,8,12,29) -153.1984 estimate D2E/DX2 ! ! D75 D(50,8,12,22) 176.6134 estimate D2E/DX2 ! ! D76 D(50,8,12,29) 18.2892 estimate D2E/DX2 ! ! D77 D(38,10,16,17) 61.3613 estimate D2E/DX2 ! ! D78 D(38,10,16,18) -62.8194 estimate D2E/DX2 ! ! D79 D(38,10,16,19) -179.3737 estimate D2E/DX2 ! ! D80 D(40,10,16,17) -59.9802 estimate D2E/DX2 ! ! D81 D(40,10,16,18) 175.8391 estimate D2E/DX2 ! ! D82 D(40,10,16,19) 59.2848 estimate D2E/DX2 ! ! D83 D(41,10,16,17) -174.1928 estimate D2E/DX2 ! ! D84 D(41,10,16,18) 61.6265 estimate D2E/DX2 ! ! D85 D(41,10,16,19) -54.9278 estimate D2E/DX2 ! ! D86 D(16,10,38,2) -53.5698 estimate D2E/DX2 ! ! D87 D(16,10,38,42) 74.5007 estimate D2E/DX2 ! ! D88 D(16,10,38,43) -172.0616 estimate D2E/DX2 ! ! D89 D(40,10,38,2) 66.3818 estimate D2E/DX2 ! ! D90 D(40,10,38,42) -165.5477 estimate D2E/DX2 ! ! D91 D(40,10,38,43) -52.11 estimate D2E/DX2 ! ! D92 D(41,10,38,2) -176.4015 estimate D2E/DX2 ! ! D93 D(41,10,38,42) -48.3309 estimate D2E/DX2 ! ! D94 D(41,10,38,43) 65.1067 estimate D2E/DX2 ! ! D95 D(8,12,22,15) -137.5833 estimate D2E/DX2 ! ! D96 D(8,12,22,27) -17.264 estimate D2E/DX2 ! ! D97 D(8,12,22,28) 103.9656 estimate D2E/DX2 ! ! D98 D(29,12,22,15) 23.5393 estimate D2E/DX2 ! ! D99 D(29,12,22,27) 143.8586 estimate D2E/DX2 ! ! D100 D(29,12,22,28) -94.9118 estimate D2E/DX2 ! ! D101 D(8,12,29,14) 116.6339 estimate D2E/DX2 ! ! D102 D(8,12,29,24) -126.1867 estimate D2E/DX2 ! ! D103 D(8,12,29,30) -3.4703 estimate D2E/DX2 ! ! D104 D(22,12,29,14) -45.0914 estimate D2E/DX2 ! ! D105 D(22,12,29,24) 72.088 estimate D2E/DX2 ! ! D106 D(22,12,29,30) -165.1956 estimate D2E/DX2 ! ! D107 D(7,14,15,22) 86.2604 estimate D2E/DX2 ! ! D108 D(7,14,15,25) -155.511 estimate D2E/DX2 ! ! D109 D(7,14,15,26) -36.9695 estimate D2E/DX2 ! ! D110 D(23,14,15,22) -154.6086 estimate D2E/DX2 ! ! D111 D(23,14,15,25) -36.3799 estimate D2E/DX2 ! ! D112 D(23,14,15,26) 82.1616 estimate D2E/DX2 ! ! D113 D(29,14,15,22) -37.9059 estimate D2E/DX2 ! ! D114 D(29,14,15,25) 80.3228 estimate D2E/DX2 ! ! D115 D(29,14,15,26) -161.1357 estimate D2E/DX2 ! ! D116 D(7,14,29,12) -71.6102 estimate D2E/DX2 ! ! D117 D(7,14,29,24) 173.2041 estimate D2E/DX2 ! ! D118 D(7,14,29,30) 53.3549 estimate D2E/DX2 ! ! D119 D(15,14,29,12) 49.7336 estimate D2E/DX2 ! ! D120 D(15,14,29,24) -65.452 estimate D2E/DX2 ! ! D121 D(15,14,29,30) 174.6988 estimate D2E/DX2 ! ! D122 D(23,14,29,12) 166.6083 estimate D2E/DX2 ! ! D123 D(23,14,29,24) 51.4226 estimate D2E/DX2 ! ! D124 D(23,14,29,30) -68.4266 estimate D2E/DX2 ! ! D125 D(14,15,22,12) 9.4164 estimate D2E/DX2 ! ! D126 D(14,15,22,27) -113.1666 estimate D2E/DX2 ! ! D127 D(14,15,22,28) 127.7835 estimate D2E/DX2 ! ! D128 D(25,15,22,12) -109.2037 estimate D2E/DX2 ! ! D129 D(25,15,22,27) 128.2133 estimate D2E/DX2 ! ! D130 D(25,15,22,28) 9.1635 estimate D2E/DX2 ! ! D131 D(26,15,22,12) 133.0274 estimate D2E/DX2 ! ! D132 D(26,15,22,27) 10.4444 estimate D2E/DX2 ! ! D133 D(26,15,22,28) -108.6055 estimate D2E/DX2 ! ! D134 D(10,16,17,5) -56.1106 estimate D2E/DX2 ! ! D135 D(10,16,17,20) 179.5991 estimate D2E/DX2 ! ! D136 D(10,16,17,21) 66.3461 estimate D2E/DX2 ! ! D137 D(18,16,17,5) 68.2338 estimate D2E/DX2 ! ! D138 D(18,16,17,20) -56.0566 estimate D2E/DX2 ! ! D139 D(18,16,17,21) -169.3095 estimate D2E/DX2 ! ! D140 D(19,16,17,5) -175.4434 estimate D2E/DX2 ! ! D141 D(19,16,17,20) 60.2662 estimate D2E/DX2 ! ! D142 D(19,16,17,21) -52.9867 estimate D2E/DX2 ! ! D143 D(31,24,29,12) 74.4247 estimate D2E/DX2 ! ! D144 D(31,24,29,14) -179.9645 estimate D2E/DX2 ! ! D145 D(31,24,29,30) -55.9576 estimate D2E/DX2 ! ! D146 D(32,24,29,12) -166.2897 estimate D2E/DX2 ! ! D147 D(32,24,29,14) -60.6788 estimate D2E/DX2 ! ! D148 D(32,24,29,30) 63.3281 estimate D2E/DX2 ! ! D149 D(33,24,29,12) -45.2869 estimate D2E/DX2 ! ! D150 D(33,24,29,14) 60.324 estimate D2E/DX2 ! ! D151 D(33,24,29,30) -175.6691 estimate D2E/DX2 ! ! D152 D(12,29,30,34) 55.2773 estimate D2E/DX2 ! ! D153 D(12,29,30,35) 175.2619 estimate D2E/DX2 ! ! D154 D(12,29,30,36) -65.6188 estimate D2E/DX2 ! ! D155 D(14,29,30,34) -55.4086 estimate D2E/DX2 ! ! D156 D(14,29,30,35) 64.576 estimate D2E/DX2 ! ! D157 D(14,29,30,36) -176.3047 estimate D2E/DX2 ! ! D158 D(24,29,30,34) -179.5144 estimate D2E/DX2 ! ! D159 D(24,29,30,35) -59.5298 estimate D2E/DX2 ! ! D160 D(24,29,30,36) 59.5895 estimate D2E/DX2 ! ! D161 D(2,38,42,44) -118.3461 estimate D2E/DX2 ! ! D162 D(10,38,42,44) 115.2043 estimate D2E/DX2 ! ! D163 D(43,38,42,44) 2.569 estimate D2E/DX2 ! ! D164 D(2,38,43,45) 146.3865 estimate D2E/DX2 ! ! D165 D(10,38,43,45) -92.7724 estimate D2E/DX2 ! ! D166 D(42,38,43,45) 21.4988 estimate D2E/DX2 ! ! D167 D(38,42,44,45) -32.3496 estimate D2E/DX2 ! ! D168 D(38,42,44,46) -153.3641 estimate D2E/DX2 ! ! D169 D(38,42,44,47) 89.2708 estimate D2E/DX2 ! ! D170 D(38,43,45,44) -44.2002 estimate D2E/DX2 ! ! D171 D(38,43,45,48) 77.1463 estimate D2E/DX2 ! ! D172 D(38,43,45,49) -164.4922 estimate D2E/DX2 ! ! D173 D(42,44,45,43) 50.7574 estimate D2E/DX2 ! ! D174 D(42,44,45,48) -69.195 estimate D2E/DX2 ! ! D175 D(42,44,45,49) 170.3217 estimate D2E/DX2 ! ! D176 D(46,44,45,43) 170.9402 estimate D2E/DX2 ! ! D177 D(46,44,45,48) 50.9878 estimate D2E/DX2 ! ! D178 D(46,44,45,49) -69.4955 estimate D2E/DX2 ! ! D179 D(47,44,45,43) -69.338 estimate D2E/DX2 ! ! D180 D(47,44,45,48) 170.7096 estimate D2E/DX2 ! ! D181 D(47,44,45,49) 50.2263 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 6 0 0.167942 -0.926562 1.302839 2 6 0 0.878397 0.433193 0.930284 3 1 0 0.424621 -1.721756 0.599703 4 1 0 0.581836 -1.278437 2.257990 5 6 0 -0.010735 1.631213 0.334799 6 6 0 -0.927916 1.222366 -0.861142 7 6 0 -2.467525 1.404571 -0.841713 8 6 0 -1.318146 -0.883338 1.471478 9 6 0 -0.796267 2.303975 1.490190 10 6 0 2.985282 1.485574 -0.151432 11 8 0 -0.405603 0.844364 -1.916969 12 6 0 -2.196851 -1.190826 0.501825 13 1 0 -2.670526 1.989418 -1.751810 14 6 0 -3.390823 0.135753 -0.915067 15 6 0 -2.778878 -0.950181 -1.816898 16 6 0 2.111844 2.409187 -0.983628 17 6 0 0.874443 2.807768 -0.199020 18 1 0 1.845422 1.955426 -1.942286 19 1 0 2.682391 3.313842 -1.227523 20 1 0 0.267897 3.479294 -0.822099 21 1 0 1.221142 3.421588 0.644498 22 6 0 -1.852544 -1.734639 -0.880578 23 1 0 -4.360742 0.454345 -1.317796 24 6 0 -4.650259 -1.758539 0.337688 25 1 0 -3.560449 -1.609803 -2.212879 26 1 0 -2.260411 -0.549623 -2.692638 27 1 0 -0.810227 -1.594537 -1.165300 28 1 0 -2.068204 -2.807066 -0.934967 29 6 0 -3.603723 -0.621258 0.436103 30 6 0 -4.096970 0.296233 1.566308 31 1 0 -4.767048 -2.259981 1.306258 32 1 0 -5.628779 -1.358090 0.048357 33 1 0 -4.395532 -2.541341 -0.382532 34 1 0 -3.459978 1.157768 1.750592 35 1 0 -5.093445 0.689690 1.332574 36 1 0 -4.172768 -0.252103 2.512770 37 1 0 -2.782888 2.070358 -0.040408 38 6 0 2.269447 0.177978 0.226109 39 1 0 1.165903 0.840836 1.914895 40 1 0 3.274472 2.032119 0.757968 41 1 0 3.920066 1.295116 -0.696285 42 16 0 2.204615 -0.889628 -1.291054 43 16 0 3.410577 -0.680230 1.432364 44 6 0 3.252203 -2.248269 -0.714997 45 6 0 4.295882 -1.681171 0.218139 46 1 0 3.722075 -2.736894 -1.573922 47 1 0 2.626808 -2.995096 -0.213191 48 1 0 5.024618 -1.059535 -0.313073 49 1 0 4.844380 -2.480795 0.724695 50 1 0 -1.666824 -0.449044 2.404752 51 1 0 -1.494761 1.638383 1.982942 52 1 0 -1.358646 3.177909 1.141527 53 1 0 -0.117458 2.662662 2.274265 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4219248 0.1716659 0.1571143 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 2553.9187798222 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 = 2553.8381652348 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= 1.58D-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= 25737123. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2905. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 2927 2169. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2929 251. Error on total polarization charges = 0.01145 SCF Done: E(RB3LYP) = -1651.87313284 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 -- -88.87232 -88.86818 -19.13766 -10.27789 -10.25422 Alpha occ. eigenvalues -- -10.22013 -10.21658 -10.21494 -10.21378 -10.19668 Alpha occ. eigenvalues -- -10.19378 -10.18919 -10.18377 -10.18269 -10.18211 Alpha occ. eigenvalues -- -10.18050 -10.17580 -10.17362 -10.17168 -10.17155 Alpha occ. eigenvalues -- -10.17125 -10.17061 -10.16839 -7.93419 -7.92926 Alpha occ. eigenvalues -- -5.89925 -5.89581 -5.89445 -5.89081 -5.88861 Alpha occ. eigenvalues -- -5.88377 -1.02986 -0.86674 -0.85891 -0.82738 Alpha occ. eigenvalues -- -0.78492 -0.77910 -0.75845 -0.75238 -0.73202 Alpha occ. eigenvalues -- -0.72616 -0.69895 -0.67551 -0.66809 -0.65504 Alpha occ. eigenvalues -- -0.64575 -0.61463 -0.59417 -0.58717 -0.58125 Alpha occ. eigenvalues -- -0.55088 -0.53275 -0.50074 -0.49440 -0.47956 Alpha occ. eigenvalues -- -0.47360 -0.47038 -0.46741 -0.45962 -0.45311 Alpha occ. eigenvalues -- -0.44656 -0.43760 -0.43290 -0.42772 -0.41773 Alpha occ. eigenvalues -- -0.41216 -0.40562 -0.39787 -0.39145 -0.38968 Alpha occ. eigenvalues -- -0.38424 -0.38373 -0.37485 -0.37355 -0.36795 Alpha occ. eigenvalues -- -0.36246 -0.35544 -0.35240 -0.35035 -0.34600 Alpha occ. eigenvalues -- -0.34003 -0.33359 -0.32750 -0.32490 -0.31808 Alpha occ. eigenvalues -- -0.31691 -0.31033 -0.30422 -0.30089 -0.28887 Alpha occ. eigenvalues -- -0.28667 -0.23823 -0.23273 -0.22241 -0.21945 Alpha virt. eigenvalues -- -0.02442 0.00619 0.01863 0.04867 0.07184 Alpha virt. eigenvalues -- 0.07936 0.08044 0.09542 0.10008 0.10667 Alpha virt. eigenvalues -- 0.11641 0.11643 0.12219 0.12474 0.12915 Alpha virt. eigenvalues -- 0.13408 0.13846 0.14379 0.14742 0.15338 Alpha virt. eigenvalues -- 0.16135 0.16437 0.16776 0.17211 0.17661 Alpha virt. eigenvalues -- 0.17727 0.18434 0.18604 0.19260 0.19703 Alpha virt. eigenvalues -- 0.19979 0.20183 0.20810 0.21370 0.21549 Alpha virt. eigenvalues -- 0.22048 0.22304 0.22792 0.23081 0.23315 Alpha virt. eigenvalues -- 0.24055 0.24364 0.24588 0.25226 0.26428 Alpha virt. eigenvalues -- 0.26643 0.27426 0.27934 0.28908 0.29512 Alpha virt. eigenvalues -- 0.30212 0.31773 0.32978 0.33032 0.34077 Alpha virt. eigenvalues -- 0.35531 0.36478 0.37696 0.39134 0.40156 Alpha virt. eigenvalues -- 0.40480 0.41686 0.42845 0.45338 0.45847 Alpha virt. eigenvalues -- 0.47098 0.48031 0.49848 0.49980 0.51286 Alpha virt. eigenvalues -- 0.51496 0.51986 0.52509 0.54314 0.55231 Alpha virt. eigenvalues -- 0.55929 0.56520 0.57381 0.57650 0.57860 Alpha virt. eigenvalues -- 0.58806 0.59529 0.60148 0.60613 0.61478 Alpha virt. eigenvalues -- 0.62367 0.62853 0.64367 0.64662 0.64801 Alpha virt. eigenvalues -- 0.65785 0.66261 0.67184 0.67779 0.68184 Alpha virt. eigenvalues -- 0.68588 0.69794 0.70535 0.71278 0.72640 Alpha virt. eigenvalues -- 0.72908 0.73255 0.74326 0.74599 0.74845 Alpha virt. eigenvalues -- 0.76542 0.77690 0.78915 0.79144 0.80427 Alpha virt. eigenvalues -- 0.81054 0.82113 0.82359 0.83073 0.83216 Alpha virt. eigenvalues -- 0.83481 0.84253 0.84804 0.85350 0.85862 Alpha virt. eigenvalues -- 0.86223 0.86642 0.87088 0.87206 0.88162 Alpha virt. eigenvalues -- 0.88428 0.88811 0.89002 0.89672 0.90222 Alpha virt. eigenvalues -- 0.90481 0.90794 0.90919 0.91671 0.92619 Alpha virt. eigenvalues -- 0.92838 0.93446 0.93478 0.94190 0.94517 Alpha virt. eigenvalues -- 0.95346 0.95903 0.96265 0.96587 0.97703 Alpha virt. eigenvalues -- 0.97968 0.99034 0.99489 0.99793 1.00610 Alpha virt. eigenvalues -- 1.01214 1.01851 1.02215 1.03429 1.04999 Alpha virt. eigenvalues -- 1.06350 1.06958 1.08198 1.09228 1.10202 Alpha virt. eigenvalues -- 1.10929 1.11832 1.12924 1.14655 1.16482 Alpha virt. eigenvalues -- 1.17259 1.17734 1.19832 1.22535 1.23859 Alpha virt. eigenvalues -- 1.25459 1.26161 1.28389 1.29812 1.32838 Alpha virt. eigenvalues -- 1.34949 1.36711 1.38418 1.40667 1.41459 Alpha virt. eigenvalues -- 1.42060 1.43842 1.44731 1.45501 1.47337 Alpha virt. eigenvalues -- 1.48001 1.49823 1.50685 1.51465 1.52922 Alpha virt. eigenvalues -- 1.54671 1.56006 1.56687 1.59400 1.60881 Alpha virt. eigenvalues -- 1.61430 1.63485 1.64932 1.66337 1.67434 Alpha virt. eigenvalues -- 1.69226 1.69886 1.72018 1.72340 1.73244 Alpha virt. eigenvalues -- 1.73718 1.74714 1.75466 1.76905 1.77571 Alpha virt. eigenvalues -- 1.78930 1.79419 1.80034 1.81125 1.81739 Alpha virt. eigenvalues -- 1.82389 1.83440 1.84699 1.85044 1.85952 Alpha virt. eigenvalues -- 1.86347 1.86999 1.88705 1.89731 1.90575 Alpha virt. eigenvalues -- 1.90742 1.91135 1.91809 1.93689 1.94180 Alpha virt. eigenvalues -- 1.94711 1.96001 1.96121 1.97453 1.98312 Alpha virt. eigenvalues -- 1.98785 2.00033 2.00749 2.01679 2.02150 Alpha virt. eigenvalues -- 2.03864 2.04661 2.05322 2.06141 2.06778 Alpha virt. eigenvalues -- 2.07405 2.07815 2.08070 2.09170 2.10134 Alpha virt. eigenvalues -- 2.10554 2.11504 2.12956 2.13073 2.13729 Alpha virt. eigenvalues -- 2.13955 2.14149 2.14622 2.15505 2.16117 Alpha virt. eigenvalues -- 2.17409 2.17843 2.18701 2.19960 2.20379 Alpha virt. eigenvalues -- 2.22023 2.22126 2.23167 2.24714 2.25346 Alpha virt. eigenvalues -- 2.26084 2.27157 2.27828 2.29472 2.30228 Alpha virt. eigenvalues -- 2.30698 2.31715 2.32609 2.33179 2.34704 Alpha virt. eigenvalues -- 2.36152 2.36641 2.37645 2.38357 2.39346 Alpha virt. eigenvalues -- 2.39650 2.40555 2.42532 2.42881 2.44246 Alpha virt. eigenvalues -- 2.45564 2.46069 2.46799 2.48107 2.48845 Alpha virt. eigenvalues -- 2.49878 2.50734 2.51165 2.52137 2.52632 Alpha virt. eigenvalues -- 2.54180 2.55370 2.55865 2.57985 2.58808 Alpha virt. eigenvalues -- 2.60099 2.60701 2.61673 2.62131 2.62578 Alpha virt. eigenvalues -- 2.64866 2.65481 2.66021 2.67113 2.67745 Alpha virt. eigenvalues -- 2.68891 2.69467 2.70334 2.71347 2.72305 Alpha virt. eigenvalues -- 2.73290 2.73749 2.75033 2.76626 2.76966 Alpha virt. eigenvalues -- 2.78101 2.79039 2.79990 2.80772 2.80946 Alpha virt. eigenvalues -- 2.82286 2.82648 2.83428 2.83989 2.85084 Alpha virt. eigenvalues -- 2.85982 2.86677 2.88012 2.88463 2.89042 Alpha virt. eigenvalues -- 2.89529 2.89968 2.91701 2.92219 2.93667 Alpha virt. eigenvalues -- 2.95291 2.96192 2.97218 2.99198 3.01092 Alpha virt. eigenvalues -- 3.02060 3.05891 3.07221 3.08738 3.12578 Alpha virt. eigenvalues -- 3.20309 3.23394 3.24001 3.25610 3.26161 Alpha virt. eigenvalues -- 3.27644 3.31064 3.32188 3.33522 3.34793 Alpha virt. eigenvalues -- 3.35995 3.37327 3.40177 3.43277 3.43404 Alpha virt. eigenvalues -- 3.44294 3.45258 3.45936 3.46337 3.47262 Alpha virt. eigenvalues -- 3.48019 3.48638 3.49929 3.50701 3.52563 Alpha virt. eigenvalues -- 3.52832 3.54902 3.55744 3.57957 3.58690 Alpha virt. eigenvalues -- 3.93879 4.01201 4.12096 4.20047 4.25462 Alpha virt. eigenvalues -- 4.36429 4.37142 4.39263 4.43162 4.48322 Alpha virt. eigenvalues -- 4.50669 4.56292 4.58226 4.60621 4.63133 Alpha virt. eigenvalues -- 4.65770 4.66865 4.75648 4.77303 4.83041 Alpha virt. eigenvalues -- 4.86044 4.86756 4.94163 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.215105 2 C -0.027086 3 H 0.117898 4 H 0.108363 5 C -0.026219 6 C 0.439178 7 C -0.234785 8 C -0.173055 9 C -0.337222 10 C -0.149673 11 O -0.488552 12 C 0.114790 13 H 0.126596 14 C -0.065523 15 C -0.197981 16 C -0.192411 17 C -0.176028 18 H 0.120667 19 H 0.093312 20 H 0.100594 21 H 0.100434 22 C -0.243117 23 H 0.087277 24 C -0.315616 25 H 0.093079 26 H 0.109218 27 H 0.138124 28 H 0.102971 29 C 0.017590 30 C -0.329089 31 H 0.106508 32 H 0.100126 33 H 0.105274 34 H 0.103735 35 H 0.103563 36 H 0.104514 37 H 0.108071 38 C -0.293696 39 H 0.117928 40 H 0.105493 41 H 0.108684 42 S 0.104888 43 S 0.073684 44 C -0.344405 45 C -0.331610 46 H 0.151139 47 H 0.151279 48 H 0.153092 49 H 0.154644 50 H 0.086386 51 H 0.112344 52 H 0.110470 53 H 0.109255 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011156 2 C 0.090842 5 C -0.026219 6 C 0.439178 7 C -0.000118 8 C -0.086669 9 C -0.005152 10 C 0.064505 11 O -0.488552 12 C 0.114790 14 C 0.021755 15 C 0.004316 16 C 0.021568 17 C 0.025001 22 C -0.002022 24 C -0.003708 29 C 0.017590 30 C -0.017277 38 C -0.293696 42 S 0.104888 43 S 0.073684 44 C -0.041986 45 C -0.023875 Electronic spatial extent (au): = 7794.1446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7002 Y= 0.6238 Z= 1.7745 Tot= 2.0070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -141.5156 YY= -144.3599 ZZ= -164.0000 XY= -7.6671 XZ= -2.5918 YZ= 3.6132 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4429 YY= 5.5986 ZZ= -14.0415 XY= -7.6671 XZ= -2.5918 YZ= 3.6132 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.0995 YYY= -0.3026 ZZZ= 6.2995 XYY= 25.6001 XXY= -28.1493 XXZ= -25.1310 XZZ= -12.4856 YZZ= 0.7070 YYZ= -10.7510 XYZ= 4.2077 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6655.7621 YYYY= -2188.7604 ZZZZ= -1469.0731 XXXY= -192.8442 XXXZ= -51.5982 YYYX= -70.9171 YYYZ= 7.3560 ZZZX= -13.8525 ZZZY= 11.5855 XXYY= -1420.0787 XXZZ= -1440.3364 YYZZ= -609.9838 XXYZ= 2.1461 YYXZ= 1.7658 ZZXY= -5.4967 N-N= 2.553838165235D+03 E-N=-8.983061214344D+03 KE= 1.640900832040D+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 6 0.005975460 0.011193016 0.004078046 2 6 0.001731951 0.006040416 -0.008032711 3 1 0.000122199 -0.006952031 -0.002196341 4 1 0.002277227 -0.004959832 -0.004003397 5 6 -0.004325778 -0.000099180 -0.002729691 6 6 0.008405157 -0.004861139 0.010170797 7 6 -0.004633150 -0.006567240 -0.003493660 8 6 -0.003119924 -0.010464479 0.002601517 9 6 -0.000830929 0.005923159 0.001217765 10 6 -0.002907313 -0.008832709 -0.007542549 11 8 -0.009053624 0.015626888 -0.010884606 12 6 0.004819476 0.005787572 -0.015973190 13 1 0.003925853 0.001387075 0.003533151 14 6 -0.005086040 -0.007463431 0.007942832 15 6 -0.003392021 -0.009572266 0.010987241 16 6 0.000048390 -0.007291511 0.000392454 17 6 0.004237596 -0.008084625 -0.001079725 18 1 0.000011077 0.002113832 0.002182090 19 1 -0.000087347 -0.000083674 -0.000494021 20 1 -0.002259419 0.004053953 0.001348930 21 1 -0.001302735 0.003477999 0.003300320 22 6 0.003780662 0.003913175 -0.000363563 23 1 -0.001406503 -0.000400508 -0.003919571 24 6 -0.002155373 -0.003928080 0.006549449 25 1 -0.002800751 0.000130447 -0.002486816 26 1 -0.000445254 0.002201124 -0.003761193 27 1 0.001477102 0.003287913 -0.002237861 28 1 0.002006178 0.001377373 -0.000148449 29 6 -0.001753656 0.004100153 0.000521132 30 6 0.003482504 0.003324821 -0.002919273 31 1 -0.000121823 -0.001707247 -0.002787015 32 1 -0.000426389 0.000334147 0.000050379 33 1 0.000233561 -0.001287357 -0.001598643 34 1 0.002405569 -0.001448005 -0.001686066 35 1 0.001543265 -0.000137909 0.002242632 36 1 0.000014269 -0.000691370 0.000586726 37 1 0.001568106 0.005121945 0.000862136 38 6 0.001503285 -0.000097215 -0.006742380 39 1 0.000356047 -0.005935328 -0.000126208 40 1 -0.000843372 0.003020616 0.002735751 41 1 0.000053725 0.006199657 0.003587517 42 16 -0.009268489 -0.011022941 0.010589035 43 16 -0.004978216 0.014721845 -0.003713030 44 6 0.004996662 0.004317614 0.008719941 45 6 0.008254649 -0.002703978 -0.001315889 46 1 -0.001870167 -0.003364561 0.000024004 47 1 0.001975094 0.000984731 -0.002378950 48 1 -0.000363981 -0.000797356 0.002352974 49 1 -0.001745268 0.002760673 -0.001886321 50 1 -0.003543315 -0.000952489 0.001276409 51 1 -0.001332036 0.001901176 0.003801551 52 1 0.002145610 -0.000915092 0.000811098 53 1 0.002702200 -0.002679763 0.002035238 ------------------------------------------------------------------- Cartesian Forces: Max 0.015973190 RMS 0.004791222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020733834 RMS 0.002918480 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 0.00242 0.00276 0.00320 Eigenvalues --- 0.00340 0.00382 0.00443 0.00484 0.00720 Eigenvalues --- 0.00911 0.00981 0.01150 0.01363 0.01575 Eigenvalues --- 0.01749 0.02023 0.02235 0.02666 0.02813 Eigenvalues --- 0.03134 0.03646 0.03819 0.03900 0.04005 Eigenvalues --- 0.04158 0.04170 0.04300 0.04407 0.04657 Eigenvalues --- 0.04747 0.04833 0.04877 0.04951 0.05009 Eigenvalues --- 0.05078 0.05096 0.05114 0.05119 0.05323 Eigenvalues --- 0.05374 0.05414 0.05465 0.05482 0.05541 Eigenvalues --- 0.05675 0.05872 0.05968 0.06031 0.06337 Eigenvalues --- 0.06431 0.06850 0.06992 0.07174 0.07542 Eigenvalues --- 0.07738 0.07921 0.08061 0.08385 0.08453 Eigenvalues --- 0.08942 0.09103 0.09447 0.09726 0.09874 Eigenvalues --- 0.09961 0.10184 0.10354 0.10425 0.10817 Eigenvalues --- 0.10917 0.11025 0.11233 0.12104 0.12356 Eigenvalues --- 0.13004 0.13798 0.14417 0.15557 0.15905 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17038 Eigenvalues --- 0.18363 0.18743 0.18953 0.20294 0.20882 Eigenvalues --- 0.21026 0.21727 0.22168 0.23165 0.24445 Eigenvalues --- 0.24667 0.24840 0.24908 0.25135 0.25397 Eigenvalues --- 0.25463 0.25692 0.26093 0.26667 0.27005 Eigenvalues --- 0.27414 0.27594 0.27766 0.28005 0.28784 Eigenvalues --- 0.29049 0.29307 0.29463 0.29669 0.30041 Eigenvalues --- 0.32212 0.33269 0.33605 0.33715 0.33758 Eigenvalues --- 0.33811 0.33830 0.33835 0.33964 0.33975 Eigenvalues --- 0.34016 0.34026 0.34049 0.34068 0.34077 Eigenvalues --- 0.34109 0.34110 0.34156 0.34208 0.34213 Eigenvalues --- 0.34331 0.34354 0.34378 0.34389 0.34403 Eigenvalues --- 0.34574 0.34865 0.34987 0.35140 0.35182 Eigenvalues --- 0.35589 0.53864 0.88183 RFO step: Lambda=-1.93775317D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08856185 RMS(Int)= 0.00152065 Iteration 2 RMS(Cart)= 0.00448233 RMS(Int)= 0.00036308 Iteration 3 RMS(Cart)= 0.00000877 RMS(Int)= 0.00036306 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98342 -0.00730 0.00000 -0.02760 -0.02765 2.95577 R2 2.06371 0.00026 0.00000 0.00072 0.00072 2.06443 R3 2.07650 -0.00196 0.00000 -0.00547 -0.00547 2.07103 R4 2.82750 0.00331 0.00000 0.01110 0.01064 2.83814 R5 3.03559 -0.00641 0.00000 -0.03057 -0.02967 3.00592 R6 2.98554 -0.00874 0.00000 -0.03356 -0.03337 2.95217 R7 2.08581 -0.00330 0.00000 -0.00937 -0.00937 2.07644 R8 2.95103 -0.00526 0.00000 -0.02143 -0.02087 2.93016 R9 2.93036 -0.00329 0.00000 -0.01115 -0.01115 2.91921 R10 2.95957 0.00016 0.00000 -0.00070 -0.00050 2.95907 R11 2.92997 -0.00388 0.00000 -0.01536 -0.01484 2.91513 R12 2.33782 -0.02073 0.00000 -0.02301 -0.02301 2.31481 R13 2.08001 -0.00238 0.00000 -0.00669 -0.00669 2.07332 R14 2.96859 -0.00673 0.00000 -0.02447 -0.02423 2.94436 R15 2.05695 0.00056 0.00000 0.00152 0.00152 2.05847 R16 2.54019 -0.00654 0.00000 -0.00970 -0.01028 2.52991 R17 2.05380 0.00060 0.00000 0.00161 0.00161 2.05541 R18 2.04729 0.00395 0.00000 0.01054 0.01054 2.05783 R19 2.07147 -0.00137 0.00000 -0.00380 -0.00380 2.06767 R20 2.07372 -0.00186 0.00000 -0.00519 -0.00519 2.06853 R21 2.87120 0.00417 0.00000 0.01356 0.01320 2.88440 R22 2.90598 0.00112 0.00000 0.00523 0.00499 2.91097 R23 2.07814 -0.00099 0.00000 -0.00279 -0.00279 2.07535 R24 2.07609 -0.00298 0.00000 -0.00833 -0.00833 2.06775 R25 2.88164 0.00000 0.00000 -0.00298 -0.00317 2.87847 R26 2.87090 0.00318 0.00000 0.00888 0.00841 2.87931 R27 2.90737 0.00119 0.00000 0.00921 0.00934 2.91671 R28 2.07391 0.00003 0.00000 0.00008 0.00008 2.07400 R29 2.95430 0.00099 0.00000 0.00367 0.00351 2.95781 R30 2.89699 0.01239 0.00000 0.04342 0.04327 2.94026 R31 2.07247 -0.00143 0.00000 -0.00397 -0.00397 2.06850 R32 2.06679 -0.00181 0.00000 -0.00499 -0.00499 2.06180 R33 2.86942 0.00387 0.00000 0.01343 0.01323 2.88266 R34 2.06656 0.00069 0.00000 0.00190 0.00190 2.06846 R35 2.07303 0.00042 0.00000 0.00116 0.00116 2.07419 R36 2.07618 -0.00112 0.00000 -0.00312 -0.00312 2.07306 R37 2.07741 -0.00173 0.00000 -0.00484 -0.00484 2.07256 R38 2.05895 0.00065 0.00000 0.00178 0.00178 2.06073 R39 2.06972 0.00103 0.00000 0.00285 0.00285 2.07257 R40 2.92653 0.00007 0.00000 0.00024 0.00024 2.92678 R41 2.07286 -0.00164 0.00000 -0.00456 -0.00456 2.06830 R42 2.07145 0.00032 0.00000 0.00089 0.00089 2.07234 R43 2.06697 -0.00070 0.00000 -0.00194 -0.00194 2.06503 R44 2.90456 -0.00300 0.00000 -0.00976 -0.00976 2.89479 R45 2.05447 0.00237 0.00000 0.00639 0.00639 2.06086 R46 2.07216 -0.00093 0.00000 -0.00258 -0.00258 2.06958 R47 2.07200 -0.00068 0.00000 -0.00190 -0.00190 2.07010 R48 3.50786 0.01086 0.00000 0.04259 0.04291 3.55076 R49 3.53219 0.00656 0.00000 0.02303 0.02338 3.55557 R50 3.41993 0.00848 0.00000 0.03461 0.03439 3.45432 R51 3.41199 0.00825 0.00000 0.03055 0.03033 3.44232 R52 2.85443 0.00646 0.00000 0.02195 0.02166 2.87609 R53 2.06775 0.00064 0.00000 0.00177 0.00177 2.06952 R54 2.07068 -0.00099 0.00000 -0.00274 -0.00274 2.06794 R55 2.06981 -0.00067 0.00000 -0.00185 -0.00185 2.06795 R56 2.06737 0.00032 0.00000 0.00089 0.00089 2.06826 A1 1.94920 -0.00332 0.00000 -0.04181 -0.04264 1.90656 A2 1.88749 -0.00364 0.00000 -0.01974 -0.01931 1.86818 A3 2.03607 -0.00414 0.00000 -0.03007 -0.02989 2.00618 A4 1.81106 0.00197 0.00000 0.02702 0.02585 1.83692 A5 1.90397 0.00309 0.00000 0.01083 0.00869 1.91267 A6 1.86021 0.00716 0.00000 0.06555 0.06516 1.92536 A7 2.07229 0.00071 0.00000 -0.02170 -0.02162 2.05067 A8 1.94150 -0.00680 0.00000 -0.03540 -0.03672 1.90478 A9 1.79754 0.00335 0.00000 0.04540 0.04588 1.84341 A10 2.02929 0.00430 0.00000 0.00810 0.00677 2.03606 A11 1.77157 -0.00187 0.00000 0.00642 0.00626 1.77782 A12 1.80073 0.00119 0.00000 0.01828 0.01879 1.81952 A13 1.99734 0.00281 0.00000 -0.00651 -0.00607 1.99128 A14 1.90472 -0.00376 0.00000 -0.01669 -0.01698 1.88774 A15 1.95389 -0.00086 0.00000 -0.00735 -0.00741 1.94648 A16 1.96782 0.00060 0.00000 0.01141 0.01146 1.97928 A17 1.84170 -0.00433 0.00000 -0.02541 -0.02646 1.81524 A18 1.78682 0.00588 0.00000 0.05065 0.05091 1.83773 A19 2.14462 0.00602 0.00000 0.02370 0.02328 2.16790 A20 2.07788 -0.00720 0.00000 -0.02960 -0.02986 2.04802 A21 2.05538 0.00101 0.00000 0.00111 0.00071 2.05609 A22 1.80824 0.00114 0.00000 0.00695 0.00630 1.81454 A23 2.08074 -0.00123 0.00000 -0.02407 -0.02265 2.05808 A24 1.94851 0.00004 0.00000 0.00028 -0.00075 1.94776 A25 1.85684 -0.00186 0.00000 -0.00928 -0.00985 1.84698 A26 1.80313 0.00300 0.00000 0.04324 0.04343 1.84656 A27 1.93706 -0.00041 0.00000 -0.00568 -0.00635 1.93071 A28 2.16681 -0.00070 0.00000 0.00535 0.00447 2.17128 A29 2.01194 0.00411 0.00000 0.01921 0.01958 2.03152 A30 2.09570 -0.00329 0.00000 -0.02201 -0.02170 2.07400 A31 1.98117 -0.00048 0.00000 -0.00065 -0.00064 1.98053 A32 1.94850 -0.00185 0.00000 -0.01176 -0.01189 1.93662 A33 1.93995 -0.00470 0.00000 -0.02673 -0.02686 1.91309 A34 1.87937 0.00149 0.00000 0.00929 0.00929 1.88867 A35 1.84903 0.00330 0.00000 0.02113 0.02113 1.87016 A36 1.85879 0.00284 0.00000 0.01193 0.01166 1.87045 A37 1.96467 -0.00013 0.00000 -0.00209 -0.00200 1.96267 A38 1.87758 0.00153 0.00000 0.01772 0.01758 1.89516 A39 1.89957 0.00392 0.00000 0.03382 0.03362 1.93319 A40 1.91983 -0.00220 0.00000 -0.02269 -0.02288 1.89695 A41 1.95027 -0.00396 0.00000 -0.03713 -0.03699 1.91327 A42 1.84681 0.00114 0.00000 0.01359 0.01243 1.85924 A43 2.19929 -0.00120 0.00000 0.00157 0.00121 2.20050 A44 2.15412 0.00303 0.00000 0.01321 0.01346 2.16758 A45 1.87924 -0.00152 0.00000 -0.00874 -0.00884 1.87040 A46 1.94303 0.00093 0.00000 -0.00306 -0.00333 1.93970 A47 1.87769 -0.00032 0.00000 -0.00476 -0.00465 1.87305 A48 2.01616 -0.00459 0.00000 -0.03597 -0.03617 1.98000 A49 1.91912 0.00112 0.00000 0.02815 0.02793 1.94705 A50 1.79159 0.00079 0.00000 -0.00257 -0.00285 1.78874 A51 1.91492 0.00236 0.00000 0.02187 0.02156 1.93648 A52 1.81678 -0.00242 0.00000 -0.00631 -0.00621 1.81056 A53 1.93127 -0.00136 0.00000 -0.01461 -0.01460 1.91667 A54 1.98166 -0.00003 0.00000 -0.01592 -0.01616 1.96551 A55 1.92131 0.00313 0.00000 0.02694 0.02690 1.94821 A56 1.97144 -0.00016 0.00000 -0.00868 -0.00902 1.96242 A57 1.84315 0.00093 0.00000 0.01900 0.01888 1.86204 A58 1.92305 -0.00322 0.00000 -0.01013 -0.01052 1.91254 A59 1.94762 0.00060 0.00000 -0.01035 -0.01034 1.93728 A60 1.90085 0.00081 0.00000 0.00877 0.00879 1.90964 A61 1.94266 0.00026 0.00000 -0.00777 -0.00802 1.93464 A62 1.89890 0.00144 0.00000 0.00879 0.00905 1.90795 A63 1.84834 0.00033 0.00000 0.01257 0.01258 1.86092 A64 2.02586 -0.00016 0.00000 -0.00121 -0.00100 2.02486 A65 1.91819 -0.00324 0.00000 -0.02681 -0.02698 1.89121 A66 1.91366 -0.00257 0.00000 -0.02698 -0.02698 1.88668 A67 1.89367 0.00317 0.00000 0.02363 0.02345 1.91711 A68 1.86090 0.00248 0.00000 0.02765 0.02753 1.88842 A69 1.84210 0.00057 0.00000 0.00619 0.00520 1.84730 A70 1.80778 0.00100 0.00000 0.00400 0.00393 1.81171 A71 1.99001 -0.00352 0.00000 -0.03169 -0.03168 1.95833 A72 1.92810 -0.00003 0.00000 -0.00048 -0.00061 1.92749 A73 1.93120 0.00300 0.00000 0.02201 0.02199 1.95319 A74 1.93022 0.00032 0.00000 0.01517 0.01514 1.94536 A75 1.87685 -0.00063 0.00000 -0.00718 -0.00765 1.86920 A76 1.93002 -0.00350 0.00000 -0.02086 -0.02092 1.90910 A77 1.93023 0.00123 0.00000 0.00729 0.00731 1.93754 A78 1.99329 -0.00190 0.00000 -0.00963 -0.00967 1.98362 A79 1.88076 0.00087 0.00000 0.00300 0.00301 1.88377 A80 1.85360 0.00289 0.00000 0.01538 0.01526 1.86886 A81 1.87082 0.00070 0.00000 0.00636 0.00639 1.87720 A82 1.66375 0.00268 0.00000 0.01316 0.01340 1.67714 A83 1.93182 0.00246 0.00000 0.02692 0.02728 1.95909 A84 2.08193 -0.00612 0.00000 -0.04686 -0.04690 2.03502 A85 1.97436 -0.00536 0.00000 -0.03767 -0.03764 1.93673 A86 1.97162 0.00156 0.00000 0.01492 0.01504 1.98667 A87 1.84235 0.00393 0.00000 0.02405 0.02430 1.86666 A88 1.99287 -0.00220 0.00000 -0.01126 -0.01129 1.98158 A89 1.92738 -0.00268 0.00000 -0.01533 -0.01538 1.91200 A90 1.93734 0.00021 0.00000 0.00053 0.00052 1.93786 A91 1.85900 0.00288 0.00000 0.01722 0.01716 1.87616 A92 1.86553 0.00120 0.00000 0.00744 0.00745 1.87298 A93 1.87614 0.00097 0.00000 0.00337 0.00335 1.87948 A94 1.96268 -0.00043 0.00000 -0.00748 -0.00685 1.95582 A95 2.01136 -0.00327 0.00000 -0.03435 -0.03447 1.97688 A96 1.90082 -0.00448 0.00000 -0.03353 -0.03376 1.86706 A97 1.88036 0.00156 0.00000 0.02040 0.01955 1.89991 A98 1.83865 0.00462 0.00000 0.04884 0.04828 1.88693 A99 1.85950 0.00290 0.00000 0.01494 0.01368 1.87317 A100 1.72278 -0.00285 0.00000 -0.01337 -0.01275 1.71003 A101 1.69097 -0.00265 0.00000 -0.01760 -0.01705 1.67392 A102 1.89099 0.00109 0.00000 0.00356 0.00333 1.89432 A103 1.91129 -0.00265 0.00000 -0.02229 -0.02209 1.88920 A104 1.90399 0.00168 0.00000 0.01486 0.01487 1.91886 A105 1.93465 0.00267 0.00000 0.01414 0.01418 1.94883 A106 1.94693 -0.00405 0.00000 -0.02179 -0.02163 1.92530 A107 1.87571 0.00122 0.00000 0.01123 0.01131 1.88703 A108 1.85958 0.00108 0.00000 0.00776 0.00742 1.86700 A109 1.91533 0.00105 0.00000 0.01053 0.01059 1.92592 A110 1.91734 -0.00251 0.00000 -0.02434 -0.02410 1.89323 A111 1.95323 -0.00174 0.00000 -0.01472 -0.01450 1.93872 A112 1.93698 0.00109 0.00000 0.01109 0.01108 1.94806 A113 1.88160 0.00098 0.00000 0.00901 0.00904 1.89063 D1 1.89150 0.00006 0.00000 -0.01970 -0.01871 1.87279 D2 -0.53437 0.00073 0.00000 0.03869 0.03837 -0.49600 D3 -2.45274 0.00034 0.00000 0.00895 0.00956 -2.44318 D4 -2.40962 -0.00144 0.00000 -0.02085 -0.02033 -2.42995 D5 1.44769 -0.00077 0.00000 0.03753 0.03675 1.48444 D6 -0.47068 -0.00116 0.00000 0.00780 0.00794 -0.46274 D7 -0.31456 0.00231 0.00000 0.02931 0.02947 -0.28510 D8 -2.74044 0.00298 0.00000 0.08770 0.08655 -2.65389 D9 1.62438 0.00259 0.00000 0.05796 0.05774 1.68211 D10 1.66437 0.00007 0.00000 0.01020 0.01031 1.67468 D11 -1.33509 -0.00063 0.00000 -0.00874 -0.00882 -1.34391 D12 -0.56398 0.00531 0.00000 0.08337 0.08401 -0.47997 D13 2.71975 0.00461 0.00000 0.06443 0.06488 2.78463 D14 -2.50925 -0.00187 0.00000 0.01525 0.01467 -2.49459 D15 0.77447 -0.00256 0.00000 -0.00369 -0.00447 0.77001 D16 -0.88109 0.00027 0.00000 -0.00621 -0.00627 -0.88735 D17 1.34226 0.00015 0.00000 -0.00988 -0.00957 1.33269 D18 -2.97555 0.00459 0.00000 0.03758 0.03789 -2.93766 D19 1.50997 -0.00489 0.00000 -0.08539 -0.08586 1.42412 D20 -2.54986 -0.00502 0.00000 -0.08907 -0.08916 -2.63902 D21 -0.58449 -0.00057 0.00000 -0.04160 -0.04170 -0.62619 D22 -2.83434 -0.00287 0.00000 -0.05647 -0.05667 -2.89101 D23 -0.61099 -0.00299 0.00000 -0.06014 -0.05998 -0.67096 D24 1.35439 0.00145 0.00000 -0.01268 -0.01252 1.34187 D25 3.13989 -0.00196 0.00000 -0.03004 -0.02947 3.11043 D26 0.97560 -0.00107 0.00000 -0.02368 -0.02296 0.95264 D27 -1.11213 0.00066 0.00000 0.00453 0.00449 -1.10764 D28 0.69493 0.00014 0.00000 0.03943 0.03948 0.73440 D29 -1.46937 0.00103 0.00000 0.04579 0.04598 -1.42339 D30 2.72608 0.00276 0.00000 0.07400 0.07344 2.79952 D31 -1.22698 -0.00019 0.00000 0.01710 0.01716 -1.20981 D32 2.89191 0.00069 0.00000 0.02346 0.02367 2.91558 D33 0.80418 0.00242 0.00000 0.05167 0.05112 0.85530 D34 2.13373 0.00272 0.00000 0.09300 0.09318 2.22690 D35 -1.12087 0.00103 0.00000 0.04204 0.04217 -1.07870 D36 -0.05692 0.00504 0.00000 0.11175 0.11194 0.05501 D37 2.97167 0.00335 0.00000 0.06079 0.06093 3.03260 D38 -1.99350 0.00024 0.00000 0.06103 0.06162 -1.93188 D39 1.03509 -0.00144 0.00000 0.01006 0.01062 1.04571 D40 -1.08997 -0.00066 0.00000 -0.00675 -0.00696 -1.09692 D41 3.06508 -0.00087 0.00000 -0.00957 -0.00970 3.05537 D42 0.99233 -0.00010 0.00000 0.00090 0.00062 0.99295 D43 1.14997 0.00051 0.00000 -0.02009 -0.01994 1.13003 D44 -0.97817 0.00030 0.00000 -0.02291 -0.02269 -1.00086 D45 -3.05092 0.00107 0.00000 -0.01244 -0.01236 -3.06329 D46 3.12041 -0.00105 0.00000 -0.01711 -0.01705 3.10336 D47 0.99227 -0.00126 0.00000 -0.01993 -0.01979 0.97248 D48 -1.08048 -0.00049 0.00000 -0.00946 -0.00947 -1.08995 D49 0.73226 0.00061 0.00000 0.01987 0.02025 0.75250 D50 2.88884 0.00208 0.00000 0.02861 0.02876 2.91760 D51 -1.37698 -0.00054 0.00000 0.00538 0.00582 -1.37117 D52 -1.45099 0.00063 0.00000 0.05002 0.04959 -1.40140 D53 0.70559 0.00210 0.00000 0.05876 0.05811 0.76369 D54 2.72295 -0.00052 0.00000 0.03553 0.03516 2.75811 D55 2.77005 -0.00086 0.00000 0.02554 0.02582 2.79588 D56 -1.35655 0.00061 0.00000 0.03428 0.03434 -1.32221 D57 0.66081 -0.00201 0.00000 0.01105 0.01139 0.67221 D58 2.19149 -0.00016 0.00000 -0.03999 -0.04057 2.15092 D59 -2.03390 -0.00237 0.00000 -0.06030 -0.06103 -2.09494 D60 0.26218 -0.00422 0.00000 -0.09342 -0.09381 0.16837 D61 -0.83847 0.00201 0.00000 0.01226 0.01250 -0.82597 D62 1.21932 -0.00020 0.00000 -0.00805 -0.00796 1.21136 D63 -2.76778 -0.00205 0.00000 -0.04117 -0.04074 -2.80852 D64 -0.61768 -0.00010 0.00000 -0.01345 -0.01365 -0.63133 D65 -2.72146 -0.00183 0.00000 -0.04317 -0.04304 -2.76450 D66 1.41640 -0.00150 0.00000 -0.04329 -0.04311 1.37329 D67 1.41475 -0.00080 0.00000 -0.02619 -0.02627 1.38848 D68 -0.68903 -0.00253 0.00000 -0.05591 -0.05566 -0.74469 D69 -2.83436 -0.00220 0.00000 -0.05604 -0.05573 -2.89009 D70 -2.91878 0.00153 0.00000 0.01678 0.01627 -2.90251 D71 1.26062 -0.00020 0.00000 -0.01293 -0.01312 1.24751 D72 -0.88470 0.00013 0.00000 -0.01306 -0.01319 -0.89789 D73 0.08946 -0.00140 0.00000 -0.02267 -0.02257 0.06690 D74 -2.67382 -0.00220 0.00000 -0.04287 -0.04284 -2.71665 D75 3.08249 -0.00010 0.00000 0.00040 0.00022 3.08271 D76 0.31921 -0.00090 0.00000 -0.01980 -0.02005 0.29916 D77 1.07096 -0.00066 0.00000 -0.00998 -0.01018 1.06077 D78 -1.09640 0.00092 0.00000 0.01481 0.01464 -1.08177 D79 -3.13066 -0.00032 0.00000 0.00008 -0.00009 -3.13075 D80 -1.04685 0.00113 0.00000 0.00765 0.00779 -1.03906 D81 3.06897 0.00271 0.00000 0.03244 0.03261 3.10158 D82 1.03472 0.00147 0.00000 0.01770 0.01789 1.05260 D83 -3.04024 -0.00295 0.00000 -0.03432 -0.03464 -3.07488 D84 1.07559 -0.00137 0.00000 -0.00954 -0.00982 1.06576 D85 -0.95867 -0.00262 0.00000 -0.02427 -0.02455 -0.98322 D86 -0.93497 0.00031 0.00000 -0.01406 -0.01409 -0.94906 D87 1.30028 -0.00306 0.00000 -0.04854 -0.04897 1.25131 D88 -3.00304 0.00308 0.00000 0.00022 0.00068 -3.00236 D89 1.15858 0.00064 0.00000 -0.00861 -0.00884 1.14974 D90 -2.88935 -0.00272 0.00000 -0.04309 -0.04372 -2.93307 D91 -0.90949 0.00342 0.00000 0.00566 0.00594 -0.90356 D92 -3.07879 -0.00177 0.00000 -0.02900 -0.02893 -3.10772 D93 -0.84353 -0.00514 0.00000 -0.06348 -0.06381 -0.90735 D94 1.13633 0.00100 0.00000 -0.01473 -0.01415 1.12217 D95 -2.40128 -0.00183 0.00000 -0.01421 -0.01410 -2.41538 D96 -0.30131 0.00059 0.00000 -0.00183 -0.00191 -0.30322 D97 1.81454 -0.00274 0.00000 -0.03394 -0.03376 1.78078 D98 0.41084 -0.00029 0.00000 0.00710 0.00714 0.41798 D99 2.51081 0.00212 0.00000 0.01948 0.01933 2.53013 D100 -1.65652 -0.00120 0.00000 -0.01263 -0.01252 -1.66905 D101 2.03565 0.00054 0.00000 0.01066 0.01035 2.04600 D102 -2.20237 -0.00340 0.00000 -0.01689 -0.01679 -2.21917 D103 -0.06057 -0.00061 0.00000 0.00342 0.00312 -0.05745 D104 -0.78699 0.00000 0.00000 -0.00742 -0.00764 -0.79464 D105 1.25817 -0.00394 0.00000 -0.03497 -0.03479 1.22338 D106 -2.88321 -0.00114 0.00000 -0.01465 -0.01488 -2.89809 D107 1.50553 -0.00305 0.00000 -0.03518 -0.03520 1.47033 D108 -2.71418 -0.00140 0.00000 -0.01421 -0.01425 -2.72843 D109 -0.64524 -0.00118 0.00000 -0.01079 -0.01088 -0.65612 D110 -2.69843 -0.00213 0.00000 -0.02478 -0.02478 -2.72321 D111 -0.63495 -0.00048 0.00000 -0.00381 -0.00383 -0.63878 D112 1.43399 -0.00026 0.00000 -0.00038 -0.00046 1.43353 D113 -0.66158 0.00147 0.00000 0.01123 0.01130 -0.65028 D114 1.40190 0.00312 0.00000 0.03220 0.03225 1.43415 D115 -2.81235 0.00334 0.00000 0.03563 0.03562 -2.77673 D116 -1.24983 0.00165 0.00000 0.02855 0.02813 -1.22170 D117 3.02298 -0.00088 0.00000 0.00281 0.00243 3.02541 D118 0.93122 -0.00326 0.00000 -0.01207 -0.01243 0.91879 D119 0.86802 0.00081 0.00000 0.00306 0.00307 0.87109 D120 -1.14235 -0.00172 0.00000 -0.02268 -0.02263 -1.16498 D121 3.04907 -0.00410 0.00000 -0.03756 -0.03749 3.01158 D122 2.90786 0.00352 0.00000 0.04350 0.04358 2.95144 D123 0.89749 0.00099 0.00000 0.01777 0.01788 0.91537 D124 -1.19427 -0.00139 0.00000 0.00288 0.00302 -1.19125 D125 0.16435 -0.00099 0.00000 -0.01091 -0.01098 0.15337 D126 -1.97513 0.00102 0.00000 0.01284 0.01289 -1.96224 D127 2.23024 -0.00032 0.00000 -0.00200 -0.00208 2.22816 D128 -1.90596 0.00042 0.00000 -0.00340 -0.00340 -1.90937 D129 2.23774 0.00243 0.00000 0.02035 0.02047 2.25821 D130 0.15993 0.00109 0.00000 0.00551 0.00550 0.16543 D131 2.32177 -0.00276 0.00000 -0.03986 -0.03989 2.28187 D132 0.18229 -0.00074 0.00000 -0.01612 -0.01602 0.16627 D133 -1.89552 -0.00208 0.00000 -0.03095 -0.03099 -1.92652 D134 -0.97931 -0.00014 0.00000 0.00512 0.00488 -0.97443 D135 3.13459 0.00169 0.00000 0.02245 0.02253 -3.12606 D136 1.15796 -0.00167 0.00000 -0.00939 -0.00965 1.14831 D137 1.19090 -0.00151 0.00000 -0.02107 -0.02123 1.16968 D138 -0.97837 0.00032 0.00000 -0.00375 -0.00358 -0.98195 D139 -2.95501 -0.00304 0.00000 -0.03558 -0.03576 -2.99077 D140 -3.06207 -0.00010 0.00000 -0.00492 -0.00507 -3.06713 D141 1.05184 0.00174 0.00000 0.01240 0.01258 1.06443 D142 -0.92479 -0.00163 0.00000 -0.01944 -0.01960 -0.94439 D143 1.29896 -0.00163 0.00000 -0.01174 -0.01133 1.28763 D144 -3.14097 0.00021 0.00000 -0.00042 -0.00045 -3.14142 D145 -0.97664 0.00159 0.00000 0.01168 0.01140 -0.96524 D146 -2.90230 -0.00200 0.00000 -0.01672 -0.01634 -2.91864 D147 -1.05904 -0.00016 0.00000 -0.00539 -0.00545 -1.06450 D148 1.10528 0.00122 0.00000 0.00671 0.00640 1.11168 D149 -0.79040 -0.00150 0.00000 -0.00976 -0.00942 -0.79982 D150 1.05285 0.00034 0.00000 0.00157 0.00147 1.05432 D151 -3.06600 0.00172 0.00000 0.01367 0.01332 -3.05269 D152 0.96477 -0.00057 0.00000 -0.00884 -0.00880 0.95597 D153 3.05890 -0.00033 0.00000 -0.00555 -0.00548 3.05342 D154 -1.14526 -0.00073 0.00000 -0.01092 -0.01085 -1.15612 D155 -0.96706 -0.00124 0.00000 -0.00646 -0.00630 -0.97336 D156 1.12706 -0.00100 0.00000 -0.00317 -0.00298 1.12408 D157 -3.07710 -0.00140 0.00000 -0.00854 -0.00835 -3.08545 D158 -3.13312 0.00174 0.00000 0.01457 0.01432 -3.11880 D159 -1.03899 0.00198 0.00000 0.01786 0.01763 -1.02136 D160 1.04003 0.00158 0.00000 0.01249 0.01226 1.05229 D161 -2.06553 0.00225 0.00000 0.02378 0.02382 -2.04171 D162 2.01069 0.00398 0.00000 0.04261 0.04264 2.05333 D163 0.04484 -0.00338 0.00000 -0.02959 -0.02982 0.01501 D164 2.55493 -0.00204 0.00000 -0.02666 -0.02657 2.52835 D165 -1.61918 -0.00228 0.00000 -0.02558 -0.02616 -1.64534 D166 0.37523 0.00282 0.00000 0.02593 0.02626 0.40148 D167 -0.56461 0.00256 0.00000 0.02216 0.02202 -0.54259 D168 -2.67671 0.00023 0.00000 0.01611 0.01599 -2.66072 D169 1.55807 -0.00069 0.00000 0.00676 0.00665 1.56472 D170 -0.77144 -0.00139 0.00000 -0.01553 -0.01584 -0.78728 D171 1.34646 -0.00225 0.00000 -0.02261 -0.02280 1.32366 D172 -2.87093 -0.00194 0.00000 -0.01991 -0.02005 -2.89098 D173 0.88588 0.00070 0.00000 0.00347 0.00328 0.88916 D174 -1.20768 -0.00026 0.00000 -0.00586 -0.00594 -1.21362 D175 2.97267 -0.00107 0.00000 -0.01500 -0.01515 2.95753 D176 2.98347 -0.00026 0.00000 -0.01311 -0.01322 2.97025 D177 0.88991 -0.00122 0.00000 -0.02245 -0.02245 0.86746 D178 -1.21292 -0.00203 0.00000 -0.03159 -0.03165 -1.24457 D179 -1.21018 0.00038 0.00000 -0.00389 -0.00398 -1.21415 D180 2.97945 -0.00058 0.00000 -0.01322 -0.01320 2.96624 D181 0.87662 -0.00139 0.00000 -0.02236 -0.02240 0.85421 Item Value Threshold Converged? Maximum Force 0.020734 0.000450 NO RMS Force 0.002918 0.000300 NO Maximum Displacement 0.420837 0.001800 NO RMS Displacement 0.091272 0.001200 NO Predicted change in Energy=-1.212366D-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 6 0 0.252344 -0.815742 1.387220 2 6 0 0.924935 0.532097 0.965973 3 1 0 0.532747 -1.595780 0.675630 4 1 0 0.705325 -1.117121 2.338568 5 6 0 -0.011602 1.657098 0.343492 6 6 0 -0.909889 1.161026 -0.818950 7 6 0 -2.438410 1.360073 -0.879648 8 6 0 -1.243229 -0.764628 1.514845 9 6 0 -0.804949 2.314303 1.494589 10 6 0 2.951591 1.509394 -0.282482 11 8 0 -0.348940 0.734712 -1.820991 12 6 0 -2.097611 -1.130225 0.551167 13 1 0 -2.598726 1.892642 -1.825384 14 6 0 -3.337364 0.089411 -0.949906 15 6 0 -2.674145 -1.015264 -1.799664 16 6 0 2.032650 2.388927 -1.126131 17 6 0 0.827553 2.815401 -0.293774 18 1 0 1.714008 1.866284 -2.033554 19 1 0 2.581548 3.281104 -1.453983 20 1 0 0.156034 3.434906 -0.900996 21 1 0 1.182877 3.464112 0.516032 22 6 0 -1.724561 -1.732486 -0.797283 23 1 0 -4.303857 0.395814 -1.370073 24 6 0 -4.557776 -1.768075 0.332180 25 1 0 -3.439486 -1.695123 -2.187217 26 1 0 -2.142147 -0.616583 -2.664791 27 1 0 -0.674823 -1.570957 -1.044533 28 1 0 -1.891464 -2.816454 -0.791918 29 6 0 -3.527248 -0.616406 0.434156 30 6 0 -4.012547 0.320120 1.545010 31 1 0 -4.670502 -2.242479 1.312054 32 1 0 -5.540390 -1.390427 0.024835 33 1 0 -4.270717 -2.552096 -0.372835 34 1 0 -3.370568 1.189126 1.693374 35 1 0 -5.014697 0.688798 1.301733 36 1 0 -4.075235 -0.206355 2.503603 37 1 0 -2.786454 2.033468 -0.097361 38 6 0 2.253448 0.225142 0.203502 39 1 0 1.253313 1.004188 1.902276 40 1 0 3.279369 2.084809 0.593629 41 1 0 3.856451 1.247568 -0.839229 42 16 0 2.019455 -0.929886 -1.259965 43 16 0 3.398770 -0.638301 1.421225 44 6 0 3.050224 -2.314239 -0.657908 45 6 0 4.172231 -1.745192 0.198623 46 1 0 3.439625 -2.854961 -1.527000 47 1 0 2.438984 -3.007287 -0.071755 48 1 0 4.892616 -1.192906 -0.412565 49 1 0 4.709223 -2.533519 0.735331 50 1 0 -1.636087 -0.293893 2.413235 51 1 0 -1.470745 1.624857 2.011505 52 1 0 -1.401034 3.155703 1.128636 53 1 0 -0.109144 2.711458 2.240451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4226349 0.1796305 0.1637018 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 2580.9757849569 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 = 2580.8932957101 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= 1.45D-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= 0.999872 0.015593 -0.003510 -0.000108 Ang= 1.83 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= 25404300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2904. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 2200 1155. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2904. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 2231 1502. Error on total polarization charges = 0.01147 SCF Done: E(RB3LYP) = -1651.88189095 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 6 -0.002517783 0.009450144 0.003352710 2 6 0.000507716 0.000468384 -0.002618997 3 1 -0.002135101 -0.001271885 -0.001412089 4 1 -0.001822508 -0.000679953 0.000497022 5 6 -0.002384944 0.001738918 0.001458505 6 6 0.000095592 -0.000262018 -0.000729540 7 6 -0.002997147 -0.005113391 -0.004124870 8 6 0.002291634 0.000239644 0.000636246 9 6 -0.000281440 0.000999429 -0.000691135 10 6 0.000906972 -0.002708335 -0.001268542 11 8 -0.000343891 0.000449608 0.001931877 12 6 -0.000467796 -0.000276857 -0.001407564 13 1 0.001858470 -0.000045629 -0.000194748 14 6 0.000552030 -0.000856971 0.002833041 15 6 0.000097563 -0.002281998 0.004834758 16 6 0.000112601 -0.002093392 0.000335847 17 6 -0.000095750 -0.002674430 -0.001607150 18 1 0.000126812 0.001666333 -0.000493367 19 1 -0.000205563 0.000938185 -0.000149131 20 1 -0.000862547 0.000944490 -0.000602935 21 1 0.000475695 0.001453658 0.000146562 22 6 0.000576084 0.000624085 0.001914335 23 1 -0.000221134 0.001029570 -0.001235405 24 6 0.000700567 0.000428328 0.001522995 25 1 0.000369134 0.000774571 -0.000752207 26 1 0.000291484 0.000989429 -0.001796675 27 1 -0.001111100 0.000391693 0.001553530 28 1 -0.000279405 0.000223943 0.000230490 29 6 -0.000779771 0.001435979 0.000085319 30 6 -0.000461113 0.000575442 -0.001017502 31 1 -0.000416048 0.000292691 0.000089725 32 1 0.000279502 -0.000082257 -0.001004526 33 1 -0.000105876 -0.000081620 -0.001048887 34 1 -0.000037900 0.000213026 0.001240823 35 1 -0.000290223 0.000474811 -0.000032695 36 1 0.000038898 -0.000163467 0.000490342 37 1 0.000436647 0.001416117 0.000821543 38 6 -0.000227000 -0.001234586 -0.004261151 39 1 0.000997232 -0.002488627 -0.001170161 40 1 -0.000717573 0.001405529 0.000951871 41 1 0.000483876 0.001242996 0.000811506 42 16 0.002313059 -0.004186161 0.001695190 43 16 -0.000620751 -0.000546265 -0.000392043 44 6 0.002717424 0.002660081 0.001195883 45 6 0.004232600 -0.002245225 0.001188242 46 1 -0.000584894 -0.001146998 -0.001013385 47 1 -0.000156453 0.000106494 -0.000183945 48 1 -0.000446226 0.000021952 0.000179878 49 1 -0.001038119 0.001017775 -0.000541759 50 1 0.000319908 -0.000059167 0.001264024 51 1 0.000468340 -0.002465905 -0.001007384 52 1 0.000042873 -0.000232977 -0.000426126 53 1 0.000315343 -0.000475194 -0.000078345 ------------------------------------------------------------------- Cartesian Forces: Max 0.009450144 RMS 0.001633839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009980143 RMS 0.001365024 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= -8.76D-03 DEPred=-1.21D-02 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 5.0454D-01 1.4976D+00 Trust test= 7.22D-01 RLast= 4.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00255 0.00276 0.00333 Eigenvalues --- 0.00346 0.00396 0.00450 0.00489 0.00722 Eigenvalues --- 0.00916 0.00970 0.01259 0.01385 0.01627 Eigenvalues --- 0.01737 0.02085 0.02230 0.02689 0.03029 Eigenvalues --- 0.03216 0.03672 0.03929 0.04029 0.04036 Eigenvalues --- 0.04117 0.04211 0.04404 0.04423 0.04655 Eigenvalues --- 0.04735 0.04842 0.04854 0.04948 0.04961 Eigenvalues --- 0.05026 0.05142 0.05157 0.05197 0.05313 Eigenvalues --- 0.05447 0.05565 0.05573 0.05581 0.05620 Eigenvalues --- 0.05746 0.05881 0.05889 0.06057 0.06316 Eigenvalues --- 0.06443 0.06889 0.06905 0.07455 0.07706 Eigenvalues --- 0.07761 0.07929 0.08044 0.08151 0.08442 Eigenvalues --- 0.08846 0.09230 0.09309 0.09633 0.09751 Eigenvalues --- 0.09900 0.10149 0.10333 0.10465 0.10842 Eigenvalues --- 0.10919 0.11041 0.11207 0.12015 0.12457 Eigenvalues --- 0.12893 0.13664 0.14328 0.15377 0.15739 Eigenvalues --- 0.15947 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16050 0.17009 Eigenvalues --- 0.18183 0.18628 0.19156 0.20272 0.20580 Eigenvalues --- 0.21092 0.21863 0.21950 0.23429 0.24283 Eigenvalues --- 0.24525 0.24689 0.24916 0.25339 0.25366 Eigenvalues --- 0.25464 0.26057 0.26701 0.27005 0.27263 Eigenvalues --- 0.27577 0.27765 0.27999 0.28698 0.28903 Eigenvalues --- 0.29067 0.29307 0.29619 0.29900 0.30781 Eigenvalues --- 0.32202 0.33248 0.33587 0.33711 0.33755 Eigenvalues --- 0.33790 0.33830 0.33845 0.33964 0.33976 Eigenvalues --- 0.34019 0.34029 0.34048 0.34071 0.34077 Eigenvalues --- 0.34108 0.34120 0.34156 0.34206 0.34212 Eigenvalues --- 0.34333 0.34354 0.34375 0.34384 0.34429 Eigenvalues --- 0.34630 0.34912 0.34990 0.35166 0.35230 Eigenvalues --- 0.35946 0.53812 0.87484 RFO step: Lambda=-4.41067308D-03 EMin= 2.29982114D-03 Quartic linear search produced a step of -0.09956. Iteration 1 RMS(Cart)= 0.08810688 RMS(Int)= 0.00179652 Iteration 2 RMS(Cart)= 0.00311502 RMS(Int)= 0.00009283 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00009279 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95577 0.00998 0.00275 0.02403 0.02685 2.98262 R2 2.06443 -0.00193 -0.00007 -0.00466 -0.00473 2.05970 R3 2.07103 -0.00152 0.00054 -0.00559 -0.00504 2.06598 R4 2.83814 -0.00001 -0.00106 0.00507 0.00404 2.84218 R5 3.00592 0.00339 0.00295 0.00006 0.00303 3.00895 R6 2.95217 0.00880 0.00332 0.02033 0.02365 2.97582 R7 2.07644 -0.00033 0.00093 -0.00369 -0.00276 2.07368 R8 2.93016 0.00277 0.00208 0.00059 0.00258 2.93274 R9 2.91921 -0.00061 0.00111 -0.00532 -0.00421 2.91500 R10 2.95907 0.00124 0.00005 0.00526 0.00532 2.96439 R11 2.91513 0.00138 0.00148 -0.00285 -0.00140 2.91373 R12 2.31481 0.00033 0.00229 -0.00657 -0.00428 2.31053 R13 2.07332 -0.00050 0.00067 -0.00333 -0.00267 2.07065 R14 2.94436 0.00573 0.00241 0.01253 0.01486 2.95922 R15 2.05847 -0.00022 -0.00015 -0.00008 -0.00023 2.05824 R16 2.52991 0.00149 0.00102 0.00039 0.00149 2.53140 R17 2.05541 -0.00092 -0.00016 -0.00180 -0.00196 2.05345 R18 2.05783 -0.00262 -0.00105 -0.00325 -0.00430 2.05353 R19 2.06767 0.00018 0.00038 -0.00069 -0.00032 2.06735 R20 2.06853 0.00001 0.00052 -0.00155 -0.00103 2.06749 R21 2.88440 -0.00011 -0.00131 0.00304 0.00173 2.88613 R22 2.91097 -0.00031 -0.00050 -0.00075 -0.00127 2.90970 R23 2.07535 -0.00020 0.00028 -0.00136 -0.00108 2.07428 R24 2.06775 -0.00012 0.00083 -0.00284 -0.00201 2.06574 R25 2.87847 0.00137 0.00032 0.00240 0.00274 2.88121 R26 2.87931 0.00058 -0.00084 0.00238 0.00149 2.88080 R27 2.91671 0.00159 -0.00093 0.01075 0.00979 2.92650 R28 2.07400 -0.00057 -0.00001 -0.00145 -0.00145 2.07254 R29 2.95781 0.00323 -0.00035 0.01169 0.01137 2.96918 R30 2.94026 -0.00058 -0.00431 0.01641 0.01213 2.95239 R31 2.06850 -0.00079 0.00040 -0.00323 -0.00283 2.06566 R32 2.06180 -0.00056 0.00050 -0.00294 -0.00244 2.05936 R33 2.88266 -0.00037 -0.00132 0.00272 0.00141 2.88407 R34 2.06846 -0.00126 -0.00019 -0.00262 -0.00281 2.06565 R35 2.07419 -0.00056 -0.00012 -0.00108 -0.00120 2.07299 R36 2.07306 -0.00001 0.00031 -0.00097 -0.00066 2.07240 R37 2.07256 0.00037 0.00048 -0.00051 -0.00002 2.07254 R38 2.06073 -0.00173 -0.00018 -0.00380 -0.00398 2.05676 R39 2.07257 0.00020 -0.00028 0.00138 0.00109 2.07366 R40 2.92678 -0.00030 -0.00002 -0.00087 -0.00090 2.92588 R41 2.06830 0.00027 0.00045 -0.00070 -0.00024 2.06805 R42 2.07234 -0.00049 -0.00009 -0.00099 -0.00107 2.07127 R43 2.06503 -0.00080 0.00019 -0.00262 -0.00243 2.06260 R44 2.89479 0.00046 0.00097 -0.00155 -0.00058 2.89421 R45 2.06086 -0.00124 -0.00064 -0.00117 -0.00180 2.05906 R46 2.06958 0.00017 0.00026 -0.00035 -0.00009 2.06949 R47 2.07010 -0.00016 0.00019 -0.00097 -0.00078 2.06931 R48 3.55076 0.00432 -0.00427 0.02942 0.02507 3.57583 R49 3.55557 0.00032 -0.00233 0.00632 0.00395 3.55952 R50 3.45432 0.00271 -0.00342 0.02134 0.01793 3.47225 R51 3.44232 0.00204 -0.00302 0.01588 0.01292 3.45523 R52 2.87609 -0.00033 -0.00216 0.00662 0.00454 2.88063 R53 2.06952 -0.00031 -0.00018 -0.00027 -0.00044 2.06908 R54 2.06794 0.00003 0.00027 -0.00075 -0.00048 2.06746 R55 2.06795 -0.00027 0.00018 -0.00125 -0.00107 2.06688 R56 2.06826 -0.00014 -0.00009 -0.00008 -0.00016 2.06809 A1 1.90656 -0.00155 0.00424 -0.02467 -0.02040 1.88616 A2 1.86818 -0.00026 0.00192 -0.00196 -0.00016 1.86802 A3 2.00618 0.00268 0.00298 -0.00211 0.00095 2.00714 A4 1.83692 0.00122 -0.00257 0.01957 0.01713 1.85404 A5 1.91267 -0.00106 -0.00087 -0.00163 -0.00247 1.91020 A6 1.92536 -0.00113 -0.00649 0.01263 0.00615 1.93151 A7 2.05067 -0.00297 0.00215 -0.01781 -0.01569 2.03499 A8 1.90478 0.00577 0.00366 0.02993 0.03361 1.93839 A9 1.84341 0.00033 -0.00457 0.02222 0.01774 1.86115 A10 2.03606 -0.00158 -0.00067 0.00136 0.00072 2.03678 A11 1.77782 0.00044 -0.00062 -0.01390 -0.01466 1.76317 A12 1.81952 -0.00244 -0.00187 -0.02542 -0.02758 1.79194 A13 1.99128 0.00006 0.00060 -0.00383 -0.00325 1.98802 A14 1.88774 0.00114 0.00169 -0.00134 0.00033 1.88807 A15 1.94648 -0.00042 0.00074 -0.00112 -0.00042 1.94605 A16 1.97928 -0.00035 -0.00114 0.00709 0.00600 1.98528 A17 1.81524 0.00204 0.00263 0.01145 0.01419 1.82943 A18 1.83773 -0.00275 -0.00507 -0.01277 -0.01789 1.81984 A19 2.16790 -0.00166 -0.00232 0.00966 0.00716 2.17506 A20 2.04802 0.00253 0.00297 -0.00079 0.00190 2.04992 A21 2.05609 -0.00085 -0.00007 -0.00334 -0.00371 2.05238 A22 1.81454 -0.00110 -0.00063 -0.00526 -0.00582 1.80871 A23 2.05808 0.00209 0.00226 -0.00275 -0.00078 2.05731 A24 1.94776 -0.00074 0.00007 -0.00391 -0.00375 1.94401 A25 1.84698 0.00043 0.00098 0.00413 0.00523 1.85221 A26 1.84656 0.00102 -0.00432 0.02548 0.02116 1.86772 A27 1.93071 -0.00162 0.00063 -0.01242 -0.01176 1.91894 A28 2.17128 0.00310 -0.00045 0.02533 0.02502 2.19630 A29 2.03152 -0.00110 -0.00195 -0.00315 -0.00516 2.02636 A30 2.07400 -0.00202 0.00216 -0.02176 -0.01965 2.05435 A31 1.98053 -0.00011 0.00006 0.00015 0.00022 1.98075 A32 1.93662 0.00001 0.00118 -0.00455 -0.00337 1.93325 A33 1.91309 -0.00062 0.00267 -0.01165 -0.00898 1.90411 A34 1.88867 0.00009 -0.00093 0.00346 0.00253 1.89120 A35 1.87016 0.00063 -0.00210 0.01160 0.00950 1.87967 A36 1.87045 0.00005 -0.00116 0.00175 0.00058 1.87103 A37 1.96267 0.00155 0.00020 0.00014 0.00032 1.96299 A38 1.89516 -0.00014 -0.00175 0.00722 0.00543 1.90059 A39 1.93319 0.00066 -0.00335 0.02167 0.01833 1.95153 A40 1.89695 -0.00107 0.00228 -0.01822 -0.01594 1.88101 A41 1.91327 -0.00172 0.00368 -0.02103 -0.01735 1.89592 A42 1.85924 0.00067 -0.00124 0.01034 0.00890 1.86815 A43 2.20050 0.00248 -0.00012 0.02086 0.02093 2.22144 A44 2.16758 -0.00183 -0.00134 -0.00004 -0.00158 2.16601 A45 1.87040 -0.00051 0.00088 -0.01232 -0.01180 1.85860 A46 1.93970 0.00174 0.00033 0.01349 0.01380 1.95350 A47 1.87305 -0.00072 0.00046 -0.01371 -0.01330 1.85975 A48 1.98000 -0.00016 0.00360 -0.00230 0.00131 1.98130 A49 1.94705 -0.00022 -0.00278 0.01155 0.00886 1.95592 A50 1.78874 -0.00076 0.00028 -0.00531 -0.00504 1.78370 A51 1.93648 0.00017 -0.00215 -0.00233 -0.00446 1.93202 A52 1.81056 -0.00004 0.00062 -0.00121 -0.00082 1.80974 A53 1.91667 0.00006 0.00145 -0.00555 -0.00406 1.91261 A54 1.96551 -0.00022 0.00161 -0.00806 -0.00636 1.95914 A55 1.94821 -0.00011 -0.00268 0.00399 0.00136 1.94956 A56 1.96242 -0.00047 0.00090 -0.00689 -0.00591 1.95651 A57 1.86204 0.00074 -0.00188 0.01679 0.01490 1.87694 A58 1.91254 -0.00055 0.00105 -0.01095 -0.00993 1.90261 A59 1.93728 -0.00017 0.00103 -0.00275 -0.00170 1.93558 A60 1.90964 0.00013 -0.00088 0.00061 -0.00031 1.90934 A61 1.93464 0.00060 0.00080 0.00208 0.00288 1.93753 A62 1.90795 -0.00045 -0.00090 -0.00143 -0.00237 1.90558 A63 1.86092 0.00045 -0.00125 0.01308 0.01182 1.87274 A64 2.02486 0.00214 0.00010 0.00859 0.00863 2.03349 A65 1.89121 -0.00103 0.00269 -0.00780 -0.00537 1.88584 A66 1.88668 -0.00152 0.00269 -0.02542 -0.02277 1.86391 A67 1.91711 0.00052 -0.00233 0.02295 0.02057 1.93769 A68 1.88842 -0.00065 -0.00274 -0.00088 -0.00361 1.88482 A69 1.84730 0.00038 -0.00052 0.00125 0.00073 1.84803 A70 1.81171 0.00059 -0.00039 0.00134 0.00074 1.81246 A71 1.95833 0.00026 0.00315 -0.00692 -0.00374 1.95459 A72 1.92749 -0.00026 0.00006 0.00102 0.00118 1.92867 A73 1.95319 -0.00101 -0.00219 0.00269 0.00064 1.95384 A74 1.94536 0.00038 -0.00151 0.00556 0.00403 1.94939 A75 1.86920 0.00004 0.00076 -0.00343 -0.00266 1.86655 A76 1.90910 0.00068 0.00208 -0.00210 -0.00001 1.90909 A77 1.93754 -0.00122 -0.00073 -0.00550 -0.00625 1.93129 A78 1.98362 -0.00074 0.00096 -0.00651 -0.00555 1.97806 A79 1.88377 0.00013 -0.00030 0.00064 0.00033 1.88410 A80 1.86886 0.00029 -0.00152 0.00839 0.00688 1.87575 A81 1.87720 0.00096 -0.00064 0.00595 0.00529 1.88250 A82 1.67714 -0.00060 -0.00133 0.00001 -0.00145 1.67569 A83 1.95909 0.00029 -0.00272 0.00528 0.00257 1.96167 A84 2.03502 0.00022 0.00467 -0.01093 -0.00623 2.02880 A85 1.93673 0.00033 0.00375 -0.01263 -0.00885 1.92787 A86 1.98667 0.00066 -0.00150 0.01432 0.01287 1.99954 A87 1.86666 -0.00078 -0.00242 0.00319 0.00071 1.86736 A88 1.98158 -0.00023 0.00112 -0.00401 -0.00288 1.97870 A89 1.91200 0.00065 0.00153 -0.00098 0.00055 1.91255 A90 1.93786 -0.00066 -0.00005 -0.00435 -0.00441 1.93345 A91 1.87616 -0.00001 -0.00171 0.00698 0.00528 1.88144 A92 1.87298 0.00045 -0.00074 0.00433 0.00358 1.87656 A93 1.87948 -0.00019 -0.00033 -0.00147 -0.00181 1.87767 A94 1.95582 -0.00111 0.00068 -0.00772 -0.00715 1.94868 A95 1.97688 0.00451 0.00343 0.03034 0.03389 2.01078 A96 1.86706 0.00043 0.00336 -0.00417 -0.00076 1.86630 A97 1.89991 -0.00208 -0.00195 -0.00923 -0.01116 1.88875 A98 1.88693 -0.00052 -0.00481 -0.00258 -0.00742 1.87951 A99 1.87317 -0.00140 -0.00136 -0.00786 -0.00941 1.86376 A100 1.71003 0.00031 0.00127 0.00209 0.00281 1.71284 A101 1.67392 0.00171 0.00170 -0.00117 0.00006 1.67397 A102 1.89432 -0.00004 -0.00033 0.00373 0.00332 1.89764 A103 1.88920 -0.00019 0.00220 -0.01492 -0.01266 1.87654 A104 1.91886 -0.00028 -0.00148 0.00433 0.00284 1.92170 A105 1.94883 -0.00050 -0.00141 0.00225 0.00089 1.94971 A106 1.92530 0.00043 0.00215 -0.00578 -0.00366 1.92164 A107 1.88703 0.00056 -0.00113 0.01027 0.00913 1.89616 A108 1.86700 -0.00018 -0.00074 -0.00289 -0.00375 1.86325 A109 1.92592 -0.00023 -0.00105 0.00392 0.00287 1.92878 A110 1.89323 -0.00039 0.00240 -0.01510 -0.01262 1.88061 A111 1.93872 -0.00027 0.00144 -0.00257 -0.00109 1.93763 A112 1.94806 0.00065 -0.00110 0.00649 0.00536 1.95342 A113 1.89063 0.00040 -0.00090 0.00963 0.00870 1.89933 D1 1.87279 0.00041 0.00186 -0.00931 -0.00742 1.86537 D2 -0.49600 -0.00047 -0.00382 -0.02599 -0.02958 -0.52558 D3 -2.44318 -0.00036 -0.00095 -0.02072 -0.02187 -2.46505 D4 -2.42995 0.00095 0.00202 0.00050 0.00253 -2.42743 D5 1.48444 0.00007 -0.00366 -0.01618 -0.01963 1.46481 D6 -0.46274 0.00018 -0.00079 -0.01092 -0.01192 -0.47466 D7 -0.28510 0.00109 -0.00293 0.01389 0.01098 -0.27412 D8 -2.65389 0.00021 -0.00862 -0.00279 -0.01118 -2.66507 D9 1.68211 0.00031 -0.00575 0.00248 -0.00347 1.67865 D10 1.67468 -0.00037 -0.00103 0.00472 0.00376 1.67843 D11 -1.34391 0.00007 0.00088 0.00241 0.00333 -1.34058 D12 -0.47997 0.00055 -0.00836 0.04024 0.03186 -0.44810 D13 2.78463 0.00099 -0.00646 0.03793 0.03144 2.81607 D14 -2.49459 0.00033 -0.00146 0.01032 0.00898 -2.48561 D15 0.77001 0.00077 0.00044 0.00802 0.00855 0.77856 D16 -0.88735 -0.00059 0.00062 -0.00231 -0.00153 -0.88888 D17 1.33269 -0.00008 0.00095 0.00315 0.00427 1.33696 D18 -2.93766 -0.00295 -0.00377 -0.01367 -0.01732 -2.95498 D19 1.42412 0.00346 0.00855 0.02701 0.03553 1.45964 D20 -2.63902 0.00396 0.00888 0.03247 0.04132 -2.59770 D21 -0.62619 0.00109 0.00415 0.01565 0.01974 -0.60645 D22 -2.89101 0.00012 0.00564 -0.01174 -0.00620 -2.89721 D23 -0.67096 0.00062 0.00597 -0.00627 -0.00040 -0.67137 D24 1.34187 -0.00225 0.00125 -0.02310 -0.02199 1.31988 D25 3.11043 -0.00018 0.00293 0.00605 0.00925 3.11968 D26 0.95264 -0.00002 0.00229 0.00100 0.00351 0.95614 D27 -1.10764 -0.00117 -0.00045 -0.00406 -0.00420 -1.11184 D28 0.73440 -0.00032 -0.00393 -0.00082 -0.00483 0.72957 D29 -1.42339 -0.00016 -0.00458 -0.00588 -0.01058 -1.43396 D30 2.79952 -0.00131 -0.00731 -0.01093 -0.01829 2.78123 D31 -1.20981 0.00144 -0.00171 0.03165 0.02973 -1.18008 D32 2.91558 0.00160 -0.00236 0.02659 0.02399 2.93957 D33 0.85530 0.00045 -0.00509 0.02154 0.01628 0.87158 D34 2.22690 0.00053 -0.00928 0.04998 0.04070 2.26760 D35 -1.07870 0.00064 -0.00420 0.08993 0.08579 -0.99291 D36 0.05501 -0.00080 -0.01114 0.04905 0.03791 0.09293 D37 3.03260 -0.00068 -0.00607 0.08900 0.08301 3.11561 D38 -1.93188 0.00143 -0.00613 0.05421 0.04800 -1.88387 D39 1.04571 0.00154 -0.00106 0.09415 0.09310 1.13880 D40 -1.09692 -0.00095 0.00069 -0.03205 -0.03133 -1.12825 D41 3.05537 -0.00098 0.00097 -0.03326 -0.03227 3.02311 D42 0.99295 -0.00066 -0.00006 -0.02537 -0.02541 0.96754 D43 1.13003 -0.00022 0.00199 -0.03287 -0.03087 1.09916 D44 -1.00086 -0.00025 0.00226 -0.03408 -0.03181 -1.03267 D45 -3.06329 0.00007 0.00123 -0.02619 -0.02495 -3.08823 D46 3.10336 0.00043 0.00170 -0.02331 -0.02166 3.08171 D47 0.97248 0.00039 0.00197 -0.02453 -0.02260 0.94988 D48 -1.08995 0.00072 0.00094 -0.01663 -0.01574 -1.10568 D49 0.75250 -0.00014 -0.00202 -0.01059 -0.01261 0.73990 D50 2.91760 0.00127 -0.00286 0.01988 0.01695 2.93455 D51 -1.37117 0.00042 -0.00058 0.00439 0.00380 -1.36736 D52 -1.40140 -0.00128 -0.00494 -0.01262 -0.01754 -1.41894 D53 0.76369 0.00014 -0.00578 0.01785 0.01202 0.77571 D54 2.75811 -0.00071 -0.00350 0.00236 -0.00113 2.75698 D55 2.79588 -0.00060 -0.00257 -0.02019 -0.02271 2.77317 D56 -1.32221 0.00081 -0.00342 0.01029 0.00684 -1.31537 D57 0.67221 -0.00004 -0.00113 -0.00521 -0.00630 0.66591 D58 2.15092 -0.00020 0.00404 -0.00379 0.00030 2.15122 D59 -2.09494 0.00070 0.00608 -0.00388 0.00226 -2.09267 D60 0.16837 -0.00046 0.00934 -0.02886 -0.01950 0.14887 D61 -0.82597 -0.00060 -0.00124 -0.04414 -0.04534 -0.87131 D62 1.21136 0.00029 0.00079 -0.04422 -0.04338 1.16799 D63 -2.80852 -0.00087 0.00406 -0.06921 -0.06514 -2.87365 D64 -0.63133 -0.00073 0.00136 -0.03654 -0.03510 -0.66643 D65 -2.76450 -0.00105 0.00429 -0.05010 -0.04572 -2.81022 D66 1.37329 -0.00064 0.00429 -0.03579 -0.03149 1.34180 D67 1.38848 -0.00062 0.00262 -0.04177 -0.03913 1.34935 D68 -0.74469 -0.00094 0.00554 -0.05533 -0.04976 -0.79444 D69 -2.89009 -0.00053 0.00555 -0.04103 -0.03553 -2.92561 D70 -2.90251 0.00003 -0.00162 -0.01566 -0.01724 -2.91975 D71 1.24751 -0.00029 0.00131 -0.02922 -0.02786 1.21965 D72 -0.89789 0.00012 0.00131 -0.01492 -0.01363 -0.91152 D73 0.06690 0.00222 0.00225 0.03402 0.03635 0.10324 D74 -2.71665 0.00178 0.00426 0.00339 0.00762 -2.70903 D75 3.08271 0.00184 -0.00002 0.03770 0.03779 3.12049 D76 0.29916 0.00140 0.00200 0.00707 0.00906 0.30822 D77 1.06077 0.00075 0.00101 0.01835 0.01936 1.08014 D78 -1.08177 0.00048 -0.00146 0.02506 0.02360 -1.05817 D79 -3.13075 -0.00005 0.00001 0.01029 0.01030 -3.12045 D80 -1.03906 0.00121 -0.00078 0.03620 0.03547 -1.00359 D81 3.10158 0.00094 -0.00325 0.04291 0.03970 3.14128 D82 1.05260 0.00041 -0.00178 0.02814 0.02640 1.07900 D83 -3.07488 0.00011 0.00345 0.00714 0.01056 -3.06432 D84 1.06576 -0.00016 0.00098 0.01385 0.01479 1.08055 D85 -0.98322 -0.00069 0.00244 -0.00093 0.00149 -0.98172 D86 -0.94906 -0.00112 0.00140 -0.01860 -0.01718 -0.96624 D87 1.25131 0.00237 0.00488 0.00826 0.01320 1.26451 D88 -3.00236 -0.00067 -0.00007 -0.00738 -0.00758 -3.00994 D89 1.14974 -0.00104 0.00088 -0.02177 -0.02088 1.12886 D90 -2.93307 0.00245 0.00435 0.00509 0.00950 -2.92357 D91 -0.90356 -0.00059 -0.00059 -0.01055 -0.01128 -0.91483 D92 -3.10772 -0.00179 0.00288 -0.03123 -0.02828 -3.13600 D93 -0.90735 0.00169 0.00635 -0.00438 0.00210 -0.90525 D94 1.12217 -0.00135 0.00141 -0.02001 -0.01868 1.10349 D95 -2.41538 0.00108 0.00140 0.01373 0.01498 -2.40040 D96 -0.30322 0.00037 0.00019 0.01413 0.01423 -0.28899 D97 1.78078 0.00042 0.00336 0.00593 0.00922 1.79001 D98 0.41798 0.00111 -0.00071 0.04099 0.04018 0.45816 D99 2.53013 0.00040 -0.00192 0.04139 0.03943 2.56957 D100 -1.66905 0.00045 0.00125 0.03319 0.03443 -1.63462 D101 2.04600 -0.00008 -0.00103 -0.00113 -0.00226 2.04374 D102 -2.21917 0.00008 0.00167 -0.01368 -0.01216 -2.23132 D103 -0.05745 -0.00057 -0.00031 -0.01366 -0.01407 -0.07152 D104 -0.79464 -0.00106 0.00076 -0.03243 -0.03152 -0.82616 D105 1.22338 -0.00090 0.00346 -0.04498 -0.04141 1.18197 D106 -2.89809 -0.00155 0.00148 -0.04496 -0.04333 -2.94142 D107 1.47033 -0.00015 0.00350 0.01916 0.02264 1.49297 D108 -2.72843 -0.00027 0.00142 0.02046 0.02182 -2.70661 D109 -0.65612 0.00056 0.00108 0.03270 0.03374 -0.62237 D110 -2.72321 -0.00004 0.00247 0.01865 0.02120 -2.70201 D111 -0.63878 -0.00015 0.00038 0.01996 0.02037 -0.61841 D112 1.43353 0.00067 0.00005 0.03219 0.03230 1.46583 D113 -0.65028 -0.00038 -0.00113 0.01830 0.01721 -0.63307 D114 1.43415 -0.00050 -0.00321 0.01961 0.01638 1.45053 D115 -2.77673 0.00033 -0.00355 0.03184 0.02831 -2.74842 D116 -1.22170 -0.00061 -0.00280 -0.00114 -0.00384 -1.22554 D117 3.02541 -0.00074 -0.00024 -0.00310 -0.00328 3.02214 D118 0.91879 -0.00043 0.00124 -0.00803 -0.00669 0.91210 D119 0.87109 0.00093 -0.00031 0.01057 0.01024 0.88133 D120 -1.16498 0.00079 0.00225 0.00861 0.01080 -1.15418 D121 3.01158 0.00110 0.00373 0.00369 0.00739 3.01896 D122 2.95144 0.00032 -0.00434 0.01999 0.01568 2.96713 D123 0.91537 0.00018 -0.00178 0.01803 0.01624 0.93162 D124 -1.19125 0.00049 -0.00030 0.01310 0.01283 -1.17842 D125 0.15337 -0.00006 0.00109 -0.03364 -0.03260 0.12077 D126 -1.96224 -0.00020 -0.00128 -0.02758 -0.02891 -1.99115 D127 2.22816 0.00018 0.00021 -0.02888 -0.02874 2.19942 D128 -1.90937 -0.00005 0.00034 -0.02833 -0.02798 -1.93735 D129 2.25821 -0.00020 -0.00204 -0.02227 -0.02429 2.23392 D130 0.16543 0.00018 -0.00055 -0.02357 -0.02413 0.14130 D131 2.28187 -0.00060 0.00397 -0.04794 -0.04398 2.23789 D132 0.16627 -0.00075 0.00160 -0.04188 -0.04030 0.12597 D133 -1.92652 -0.00037 0.00309 -0.04318 -0.04013 -1.96665 D134 -0.97443 0.00038 -0.00049 -0.00187 -0.00227 -0.97670 D135 -3.12606 -0.00027 -0.00224 -0.01669 -0.01901 3.13812 D136 1.14831 -0.00064 0.00096 -0.02990 -0.02891 1.11940 D137 1.16968 0.00019 0.00211 -0.01142 -0.00924 1.16044 D138 -0.98195 -0.00046 0.00036 -0.02624 -0.02598 -1.00793 D139 -2.99077 -0.00083 0.00356 -0.03945 -0.03588 -3.02664 D140 -3.06713 0.00083 0.00050 0.00492 0.00550 -3.06163 D141 1.06443 0.00018 -0.00125 -0.00989 -0.01124 1.05319 D142 -0.94439 -0.00019 0.00195 -0.02310 -0.02114 -0.96553 D143 1.28763 0.00030 0.00113 0.00569 0.00682 1.29444 D144 -3.14142 -0.00009 0.00004 0.00165 0.00165 -3.13977 D145 -0.96524 0.00041 -0.00114 0.01361 0.01251 -0.95273 D146 -2.91864 0.00014 0.00163 0.00176 0.00339 -2.91525 D147 -1.06450 -0.00025 0.00054 -0.00228 -0.00178 -1.06628 D148 1.11168 0.00025 -0.00064 0.00968 0.00908 1.12076 D149 -0.79982 -0.00006 0.00094 0.00075 0.00170 -0.79812 D150 1.05432 -0.00045 -0.00015 -0.00329 -0.00347 1.05085 D151 -3.05269 0.00005 -0.00133 0.00867 0.00739 -3.04530 D152 0.95597 -0.00012 0.00088 0.00149 0.00231 0.95828 D153 3.05342 0.00018 0.00055 0.00705 0.00752 3.06094 D154 -1.15612 -0.00006 0.00108 0.00192 0.00293 -1.15319 D155 -0.97336 0.00006 0.00063 -0.00135 -0.00066 -0.97402 D156 1.12408 0.00035 0.00030 0.00421 0.00456 1.12864 D157 -3.08545 0.00012 0.00083 -0.00092 -0.00004 -3.08549 D158 -3.11880 -0.00022 -0.00143 0.00311 0.00171 -3.11710 D159 -1.02136 0.00007 -0.00176 0.00867 0.00692 -1.01443 D160 1.05229 -0.00016 -0.00122 0.00354 0.00233 1.05462 D161 -2.04171 -0.00101 -0.00237 -0.05802 -0.06035 -2.10205 D162 2.05333 -0.00122 -0.00425 -0.06280 -0.06695 1.98639 D163 0.01501 0.00123 0.00297 -0.05069 -0.04766 -0.03265 D164 2.52835 0.00344 0.00265 0.07564 0.07823 2.60658 D165 -1.64534 0.00208 0.00260 0.06271 0.06531 -1.58003 D166 0.40148 -0.00136 -0.00261 0.04637 0.04370 0.44518 D167 -0.54259 -0.00093 -0.00219 0.03644 0.03435 -0.50823 D168 -2.66072 -0.00018 -0.00159 0.04039 0.03883 -2.62189 D169 1.56472 -0.00059 -0.00066 0.03431 0.03366 1.59838 D170 -0.78728 0.00040 0.00158 -0.02694 -0.02537 -0.81265 D171 1.32366 -0.00018 0.00227 -0.02957 -0.02735 1.29631 D172 -2.89098 -0.00006 0.00200 -0.02470 -0.02276 -2.91374 D173 0.88916 -0.00040 -0.00033 -0.00893 -0.00935 0.87981 D174 -1.21362 0.00015 0.00059 -0.01041 -0.00986 -1.22349 D175 2.95753 -0.00061 0.00151 -0.02539 -0.02397 2.93356 D176 2.97025 -0.00096 0.00132 -0.02361 -0.02232 2.94793 D177 0.86746 -0.00041 0.00223 -0.02508 -0.02284 0.84462 D178 -1.24457 -0.00118 0.00315 -0.04006 -0.03694 -1.28151 D179 -1.21415 -0.00029 0.00040 -0.01307 -0.01268 -1.22684 D180 2.96624 0.00026 0.00131 -0.01454 -0.01320 2.95305 D181 0.85421 -0.00051 0.00223 -0.02952 -0.02730 0.82691 Item Value Threshold Converged? Maximum Force 0.009980 0.000450 NO RMS Force 0.001365 0.000300 NO Maximum Displacement 0.518868 0.001800 NO RMS Displacement 0.088720 0.001200 NO Predicted change in Energy=-2.653040D-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 6 0 0.207426 -0.815067 1.401892 2 6 0 0.908771 0.521994 0.941969 3 1 0 0.481191 -1.600154 0.697144 4 1 0 0.651710 -1.096369 2.360392 5 6 0 -0.029407 1.631697 0.291050 6 6 0 -0.931714 1.099556 -0.854020 7 6 0 -2.452530 1.333961 -0.951862 8 6 0 -1.290720 -0.741546 1.512420 9 6 0 -0.810246 2.327234 1.425064 10 6 0 2.948832 1.517644 -0.277307 11 8 0 -0.379649 0.560277 -1.802361 12 6 0 -2.166115 -1.121788 0.572466 13 1 0 -2.577235 1.816189 -1.927853 14 6 0 -3.387595 0.077898 -0.964744 15 6 0 -2.777169 -1.089159 -1.779384 16 6 0 2.037196 2.360399 -1.166830 17 6 0 0.811004 2.783665 -0.362759 18 1 0 1.746109 1.806315 -2.062995 19 1 0 2.577669 3.255699 -1.498031 20 1 0 0.133732 3.395345 -0.970895 21 1 0 1.149121 3.432306 0.454420 22 6 0 -1.858504 -1.819291 -0.747947 23 1 0 -4.349271 0.408403 -1.375586 24 6 0 -4.647469 -1.695549 0.389604 25 1 0 -3.576612 -1.741044 -2.141058 26 1 0 -2.220494 -0.739002 -2.648346 27 1 0 -0.806060 -1.741773 -1.014296 28 1 0 -2.093629 -2.889075 -0.681452 29 6 0 -3.583165 -0.572774 0.451983 30 6 0 -4.026307 0.403752 1.545450 31 1 0 -4.770881 -2.134682 1.384375 32 1 0 -5.617075 -1.292156 0.075756 33 1 0 -4.383724 -2.503721 -0.294963 34 1 0 -3.356852 1.255588 1.661411 35 1 0 -5.023140 0.791075 1.309629 36 1 0 -4.088455 -0.101055 2.515194 37 1 0 -2.794138 2.043805 -0.199715 38 6 0 2.267957 0.223526 0.204869 39 1 0 1.237536 1.034427 1.854924 40 1 0 3.220585 2.103930 0.609978 41 1 0 3.880525 1.253895 -0.784600 42 16 0 2.144541 -0.962747 -1.264188 43 16 0 3.408697 -0.588048 1.465055 44 6 0 3.288540 -2.261291 -0.646757 45 6 0 4.327508 -1.608434 0.257678 46 1 0 3.751072 -2.734834 -1.518906 47 1 0 2.730546 -3.020877 -0.091218 48 1 0 5.017649 -0.988356 -0.321539 49 1 0 4.904820 -2.350011 0.818445 50 1 0 -1.680999 -0.234922 2.390939 51 1 0 -1.496154 1.665869 1.947558 52 1 0 -1.379024 3.178306 1.039064 53 1 0 -0.100892 2.718812 2.160234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4280536 0.1730158 0.1592807 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 2564.2746376463 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 = 2564.1928991374 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= 1.46D-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= 0.999903 0.013651 0.001329 -0.002490 Ang= 1.60 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 4.66D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2905 1787. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2145 1055. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88343705 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 6 -0.001031511 -0.000564655 0.000884118 2 6 0.000415551 -0.001091154 -0.000515921 3 1 0.000784752 -0.001382439 0.000519663 4 1 -0.000584841 0.000451713 0.000456100 5 6 -0.001479572 -0.001161463 0.000898281 6 6 0.001948720 0.005971705 0.001323146 7 6 -0.001012263 -0.001538300 -0.002603613 8 6 0.001897932 0.000450934 -0.000522890 9 6 -0.000599260 0.000428431 -0.000382687 10 6 0.000085182 0.000024178 0.000088452 11 8 0.003445065 -0.003872378 0.000622847 12 6 0.000655018 -0.000343773 0.002883395 13 1 -0.000188216 -0.000184141 -0.000300664 14 6 0.001675578 0.000643227 -0.000423585 15 6 0.000143654 0.000278400 -0.000042630 16 6 -0.000604457 0.000563309 0.000109317 17 6 -0.000107992 -0.000377860 -0.000719180 18 1 -0.000019080 0.000288999 0.000630307 19 1 -0.000144904 0.000075549 0.000523212 20 1 0.000112860 -0.000453046 -0.000397103 21 1 0.000442381 -0.000389772 -0.000502763 22 6 0.000068028 -0.000872547 -0.001074710 23 1 -0.000065307 0.000625068 0.000012606 24 6 0.000316924 0.000642305 0.000010235 25 1 0.000745351 0.000066999 0.000036414 26 1 0.000387211 0.000306266 -0.000923630 27 1 0.000771945 -0.001113104 -0.000234135 28 1 -0.000969584 0.000186566 -0.000385690 29 6 -0.000230980 0.000543525 -0.000723875 30 6 -0.000910007 -0.000869206 0.000257990 31 1 -0.000181082 0.000308930 0.000467659 32 1 0.000141386 -0.000047092 -0.000397314 33 1 -0.000478278 0.000513754 0.000032443 34 1 -0.000887948 0.000128282 0.000723108 35 1 -0.000349843 0.000261270 -0.000433119 36 1 0.000096844 0.000070938 0.000182086 37 1 -0.000765692 -0.000031117 0.000340643 38 6 -0.001191599 0.001662179 0.000279063 39 1 0.001027541 0.000491844 -0.000341378 40 1 -0.000400230 -0.000334995 -0.000275755 41 1 -0.000141368 -0.000794663 -0.000572907 42 16 -0.001685074 0.002491442 0.001191485 43 16 -0.001228067 -0.001120476 0.001626938 44 6 0.001283450 0.001550209 -0.000690835 45 6 0.000596261 -0.001334573 0.000869724 46 1 -0.000178307 -0.000298874 -0.000668641 47 1 -0.000609227 -0.000595683 0.000199063 48 1 -0.000123998 0.000359468 -0.000422695 49 1 -0.000545697 0.000144927 0.000029262 50 1 0.000362586 -0.000041298 -0.000169548 51 1 0.000327465 -0.001201644 -0.001033269 52 1 -0.000444102 -0.000002976 -0.000227070 53 1 -0.000573199 0.000486813 -0.000211948 ------------------------------------------------------------------- Cartesian Forces: Max 0.005971705 RMS 0.001003670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004808036 RMS 0.000880474 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.55D-03 DEPred=-2.65D-03 R= 5.83D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 8.4853D-01 1.1825D+00 Trust test= 5.83D-01 RLast= 3.94D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00268 0.00276 0.00329 Eigenvalues --- 0.00349 0.00394 0.00452 0.00541 0.00715 Eigenvalues --- 0.00922 0.00932 0.01252 0.01393 0.01648 Eigenvalues --- 0.01727 0.02151 0.02262 0.02663 0.03072 Eigenvalues --- 0.03290 0.03599 0.03916 0.04012 0.04042 Eigenvalues --- 0.04112 0.04230 0.04308 0.04458 0.04602 Eigenvalues --- 0.04791 0.04832 0.04883 0.04955 0.04970 Eigenvalues --- 0.05064 0.05156 0.05207 0.05221 0.05373 Eigenvalues --- 0.05463 0.05590 0.05603 0.05635 0.05651 Eigenvalues --- 0.05777 0.05863 0.05874 0.06117 0.06216 Eigenvalues --- 0.06427 0.06825 0.06884 0.07391 0.07684 Eigenvalues --- 0.07811 0.07851 0.08155 0.08283 0.08678 Eigenvalues --- 0.08942 0.09231 0.09399 0.09687 0.09729 Eigenvalues --- 0.09949 0.10106 0.10321 0.10454 0.10842 Eigenvalues --- 0.10962 0.11087 0.11220 0.11991 0.12476 Eigenvalues --- 0.12873 0.13685 0.14676 0.15505 0.15833 Eigenvalues --- 0.15975 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16036 0.17032 Eigenvalues --- 0.18587 0.18953 0.19381 0.20370 0.20668 Eigenvalues --- 0.21092 0.21701 0.22035 0.23443 0.23962 Eigenvalues --- 0.24611 0.24819 0.24987 0.25330 0.25396 Eigenvalues --- 0.25541 0.25977 0.26698 0.27027 0.27358 Eigenvalues --- 0.27558 0.27752 0.27937 0.28778 0.28894 Eigenvalues --- 0.29281 0.29337 0.29628 0.30066 0.31389 Eigenvalues --- 0.33178 0.33308 0.33589 0.33712 0.33755 Eigenvalues --- 0.33775 0.33829 0.33837 0.33960 0.33973 Eigenvalues --- 0.34014 0.34025 0.34038 0.34067 0.34077 Eigenvalues --- 0.34108 0.34109 0.34161 0.34205 0.34221 Eigenvalues --- 0.34330 0.34353 0.34362 0.34385 0.34430 Eigenvalues --- 0.34734 0.34983 0.35131 0.35174 0.35551 Eigenvalues --- 0.36170 0.53865 0.87757 RFO step: Lambda=-1.78832363D-03 EMin= 2.29609174D-03 Quartic linear search produced a step of -0.24662. Iteration 1 RMS(Cart)= 0.05103339 RMS(Int)= 0.00085081 Iteration 2 RMS(Cart)= 0.00153855 RMS(Int)= 0.00018731 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00018730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98262 -0.00064 -0.00662 0.02194 0.01533 2.99795 R2 2.05970 0.00130 0.00117 -0.00042 0.00075 2.06045 R3 2.06598 -0.00003 0.00124 -0.00290 -0.00165 2.06433 R4 2.84218 -0.00275 -0.00100 -0.00322 -0.00431 2.83787 R5 3.00895 -0.00041 -0.00075 0.00680 0.00630 3.01525 R6 2.97582 -0.00457 -0.00583 0.00803 0.00229 2.97811 R7 2.07368 0.00055 0.00068 0.00021 0.00089 2.07457 R8 2.93274 -0.00214 -0.00064 -0.00395 -0.00438 2.92836 R9 2.91500 0.00158 0.00104 0.00241 0.00345 2.91845 R10 2.96439 0.00053 -0.00131 0.00422 0.00284 2.96724 R11 2.91373 0.00054 0.00034 0.00077 0.00123 2.91497 R12 2.31053 0.00481 0.00106 0.00321 0.00427 2.31480 R13 2.07065 0.00020 0.00066 -0.00073 -0.00007 2.07058 R14 2.95922 0.00115 -0.00367 0.01155 0.00795 2.96717 R15 2.05824 0.00023 0.00006 0.00020 0.00026 2.05850 R16 2.53140 -0.00051 -0.00037 0.00194 0.00136 2.53276 R17 2.05345 -0.00014 0.00048 -0.00172 -0.00124 2.05221 R18 2.05353 -0.00160 0.00106 -0.00705 -0.00599 2.04754 R19 2.06735 0.00041 0.00008 0.00100 0.00108 2.06843 R20 2.06749 0.00015 0.00025 0.00010 0.00035 2.06785 R21 2.88613 -0.00055 -0.00043 -0.00240 -0.00294 2.88319 R22 2.90970 0.00120 0.00031 0.00209 0.00245 2.91215 R23 2.07428 0.00011 0.00027 -0.00022 0.00005 2.07432 R24 2.06574 0.00022 0.00050 -0.00012 0.00037 2.06612 R25 2.88121 -0.00078 -0.00068 0.00124 0.00052 2.88173 R26 2.88080 0.00111 -0.00037 0.00311 0.00262 2.88342 R27 2.92650 0.00014 -0.00242 0.00473 0.00237 2.92887 R28 2.07254 -0.00015 0.00036 -0.00128 -0.00092 2.07163 R29 2.96918 0.00091 -0.00280 0.00789 0.00491 2.97408 R30 2.95239 -0.00170 -0.00299 -0.00008 -0.00306 2.94933 R31 2.06566 -0.00023 0.00070 -0.00201 -0.00131 2.06436 R32 2.05936 -0.00002 0.00060 -0.00121 -0.00060 2.05876 R33 2.88407 -0.00089 -0.00035 -0.00477 -0.00519 2.87888 R34 2.06565 0.00040 0.00069 -0.00115 -0.00046 2.06519 R35 2.07299 -0.00045 0.00030 -0.00185 -0.00155 2.07144 R36 2.07240 0.00017 0.00016 0.00022 0.00038 2.07278 R37 2.07254 0.00030 0.00001 0.00105 0.00106 2.07360 R38 2.05676 0.00117 0.00098 -0.00030 0.00068 2.05743 R39 2.07366 -0.00048 -0.00027 -0.00055 -0.00082 2.07284 R40 2.92588 0.00067 0.00022 0.00115 0.00137 2.92725 R41 2.06805 0.00029 0.00006 0.00087 0.00093 2.06898 R42 2.07127 -0.00021 0.00027 -0.00123 -0.00096 2.07030 R43 2.06260 -0.00041 0.00060 -0.00230 -0.00170 2.06090 R44 2.89421 0.00054 0.00014 0.00186 0.00200 2.89621 R45 2.05906 -0.00088 0.00044 -0.00357 -0.00313 2.05593 R46 2.06949 0.00019 0.00002 0.00057 0.00060 2.07009 R47 2.06931 0.00008 0.00019 -0.00017 0.00002 2.06933 R48 3.57583 -0.00060 -0.00618 0.01130 0.00498 3.58081 R49 3.55952 -0.00170 -0.00097 -0.00657 -0.00766 3.55186 R50 3.47225 0.00004 -0.00442 0.01021 0.00585 3.47810 R51 3.45523 -0.00023 -0.00319 0.00423 0.00114 3.45637 R52 2.88063 -0.00095 -0.00112 -0.00100 -0.00198 2.87865 R53 2.06908 -0.00026 0.00011 -0.00101 -0.00090 2.06818 R54 2.06746 -0.00027 0.00012 -0.00066 -0.00054 2.06692 R55 2.06688 -0.00012 0.00026 -0.00080 -0.00053 2.06635 R56 2.06809 -0.00031 0.00004 -0.00084 -0.00080 2.06729 A1 1.88616 -0.00154 0.00503 -0.02289 -0.01783 1.86833 A2 1.86802 0.00089 0.00004 0.00736 0.00745 1.87548 A3 2.00714 0.00090 -0.00023 0.01765 0.01734 2.02447 A4 1.85404 0.00036 -0.00422 0.00961 0.00539 1.85944 A5 1.91020 0.00014 0.00061 -0.00830 -0.00744 1.90275 A6 1.93151 -0.00080 -0.00152 -0.00395 -0.00572 1.92579 A7 2.03499 0.00173 0.00387 -0.00437 -0.00072 2.03427 A8 1.93839 -0.00311 -0.00829 -0.00575 -0.01420 1.92419 A9 1.86115 0.00075 -0.00437 0.02321 0.01871 1.87986 A10 2.03678 0.00025 -0.00018 -0.00908 -0.00940 2.02738 A11 1.76317 -0.00003 0.00361 0.00916 0.01281 1.77597 A12 1.79194 0.00084 0.00680 -0.00704 -0.00005 1.79189 A13 1.98802 -0.00222 0.00080 -0.02127 -0.02049 1.96753 A14 1.88807 0.00093 -0.00008 0.01644 0.01638 1.90445 A15 1.94605 0.00093 0.00010 0.00284 0.00290 1.94895 A16 1.98528 0.00173 -0.00148 0.01556 0.01420 1.99948 A17 1.82943 -0.00055 -0.00350 0.00018 -0.00350 1.82593 A18 1.81984 -0.00069 0.00441 -0.01386 -0.00939 1.81045 A19 2.17506 0.00070 -0.00177 -0.00149 -0.00453 2.17052 A20 2.04992 -0.00180 -0.00047 -0.00490 -0.00726 2.04266 A21 2.05238 0.00099 0.00091 -0.00356 -0.00455 2.04783 A22 1.80871 0.00041 0.00144 -0.00254 -0.00111 1.80760 A23 2.05731 -0.00243 0.00019 -0.01636 -0.01612 2.04119 A24 1.94401 0.00152 0.00092 0.00803 0.00891 1.95293 A25 1.85221 0.00017 -0.00129 0.00826 0.00690 1.85911 A26 1.86772 -0.00043 -0.00522 0.01042 0.00518 1.87290 A27 1.91894 0.00079 0.00290 -0.00475 -0.00181 1.91713 A28 2.19630 -0.00259 -0.00617 0.00800 0.00201 2.19830 A29 2.02636 0.00094 0.00127 -0.00230 -0.00112 2.02524 A30 2.05435 0.00162 0.00485 -0.00496 -0.00022 2.05413 A31 1.98075 0.00004 -0.00005 0.00006 0.00000 1.98075 A32 1.93325 0.00020 0.00083 -0.00039 0.00044 1.93369 A33 1.90411 0.00101 0.00221 0.00158 0.00380 1.90791 A34 1.89120 -0.00026 -0.00063 -0.00119 -0.00181 1.88939 A35 1.87967 -0.00055 -0.00234 0.00210 -0.00025 1.87942 A36 1.87103 -0.00051 -0.00014 -0.00225 -0.00239 1.86864 A37 1.96299 -0.00068 -0.00008 -0.00005 -0.00012 1.96287 A38 1.90059 -0.00011 -0.00134 -0.00217 -0.00352 1.89707 A39 1.95153 -0.00038 -0.00452 0.00581 0.00131 1.95284 A40 1.88101 0.00063 0.00393 -0.00627 -0.00233 1.87868 A41 1.89592 0.00069 0.00428 -0.00221 0.00205 1.89797 A42 1.86815 -0.00009 -0.00220 0.00470 0.00258 1.87073 A43 2.22144 -0.00243 -0.00516 0.00467 -0.00039 2.22104 A44 2.16601 0.00129 0.00039 0.00057 0.00075 2.16676 A45 1.85860 0.00102 0.00291 -0.00431 -0.00123 1.85738 A46 1.95350 -0.00180 -0.00340 -0.00255 -0.00595 1.94755 A47 1.85975 -0.00017 0.00328 -0.00326 0.00010 1.85985 A48 1.98130 0.00218 -0.00032 0.00470 0.00431 1.98561 A49 1.95592 0.00064 -0.00219 0.00790 0.00569 1.96161 A50 1.78370 0.00012 0.00124 0.00048 0.00179 1.78548 A51 1.93202 -0.00095 0.00110 -0.00689 -0.00580 1.92622 A52 1.80974 0.00058 0.00020 -0.00133 -0.00114 1.80860 A53 1.91261 0.00040 0.00100 0.00566 0.00667 1.91928 A54 1.95914 -0.00044 0.00157 -0.00618 -0.00464 1.95450 A55 1.94956 -0.00082 -0.00033 -0.00153 -0.00181 1.94775 A56 1.95651 -0.00008 0.00146 -0.00857 -0.00717 1.94934 A57 1.87694 0.00035 -0.00367 0.01146 0.00779 1.88472 A58 1.90261 0.00117 0.00245 -0.00970 -0.00738 1.89523 A59 1.93558 -0.00064 0.00042 0.00017 0.00059 1.93616 A60 1.90934 -0.00002 0.00008 0.00058 0.00072 1.91006 A61 1.93753 -0.00029 -0.00071 0.00216 0.00150 1.93903 A62 1.90558 -0.00050 0.00058 -0.00110 -0.00049 1.90509 A63 1.87274 0.00026 -0.00292 0.00816 0.00522 1.87796 A64 2.03349 -0.00210 -0.00213 -0.00626 -0.00848 2.02501 A65 1.88584 0.00114 0.00132 0.00092 0.00237 1.88821 A66 1.86391 0.00101 0.00562 -0.00197 0.00364 1.86755 A67 1.93769 -0.00025 -0.00507 0.00754 0.00248 1.94016 A68 1.88482 0.00073 0.00089 -0.00130 -0.00035 1.88447 A69 1.84803 -0.00035 -0.00018 0.00134 0.00117 1.84920 A70 1.81246 -0.00014 -0.00018 0.00037 0.00010 1.81256 A71 1.95459 0.00055 0.00092 0.00479 0.00576 1.96035 A72 1.92867 -0.00033 -0.00029 -0.00320 -0.00348 1.92519 A73 1.95384 -0.00023 -0.00016 -0.00435 -0.00458 1.94926 A74 1.94939 -0.00023 -0.00099 -0.00062 -0.00150 1.94789 A75 1.86655 0.00036 0.00066 0.00285 0.00349 1.87004 A76 1.90909 0.00067 0.00000 0.00505 0.00504 1.91414 A77 1.93129 -0.00081 0.00154 -0.00906 -0.00751 1.92378 A78 1.97806 0.00082 0.00137 0.00144 0.00280 1.98086 A79 1.88410 -0.00010 -0.00008 -0.00150 -0.00157 1.88253 A80 1.87575 -0.00061 -0.00170 0.00160 -0.00011 1.87564 A81 1.88250 -0.00002 -0.00131 0.00258 0.00128 1.88378 A82 1.67569 -0.00103 0.00036 -0.00703 -0.00674 1.66895 A83 1.96167 -0.00008 -0.00063 -0.00058 -0.00115 1.96052 A84 2.02880 0.00166 0.00154 0.01088 0.01243 2.04123 A85 1.92787 0.00109 0.00218 0.00305 0.00528 1.93316 A86 1.99954 0.00000 -0.00317 0.00354 0.00037 1.99991 A87 1.86736 -0.00147 -0.00017 -0.00901 -0.00921 1.85815 A88 1.97870 0.00061 0.00071 0.00218 0.00288 1.98158 A89 1.91255 0.00070 -0.00014 0.00452 0.00438 1.91693 A90 1.93345 -0.00048 0.00109 -0.00499 -0.00390 1.92956 A91 1.88144 -0.00073 -0.00130 -0.00160 -0.00291 1.87853 A92 1.87656 0.00004 -0.00088 0.00259 0.00171 1.87827 A93 1.87767 -0.00020 0.00045 -0.00295 -0.00250 1.87518 A94 1.94868 0.00034 0.00176 0.00448 0.00625 1.95493 A95 2.01078 -0.00195 -0.00836 0.00963 0.00132 2.01210 A96 1.86630 0.00026 0.00019 0.00167 0.00198 1.86829 A97 1.88875 0.00134 0.00275 -0.00094 0.00185 1.89061 A98 1.87951 0.00033 0.00183 -0.00335 -0.00152 1.87799 A99 1.86376 -0.00025 0.00232 -0.01313 -0.01105 1.85271 A100 1.71284 -0.00014 -0.00069 0.00601 0.00446 1.71729 A101 1.67397 0.00042 -0.00001 -0.00143 -0.00213 1.67185 A102 1.89764 0.00028 -0.00082 0.00475 0.00373 1.90136 A103 1.87654 -0.00006 0.00312 -0.00754 -0.00434 1.87220 A104 1.92170 -0.00070 -0.00070 -0.00510 -0.00575 1.91595 A105 1.94971 -0.00024 -0.00022 -0.00284 -0.00297 1.94675 A106 1.92164 0.00051 0.00090 0.00336 0.00428 1.92592 A107 1.89616 0.00018 -0.00225 0.00697 0.00469 1.90084 A108 1.86325 -0.00076 0.00093 -0.00561 -0.00483 1.85842 A109 1.92878 -0.00017 -0.00071 -0.00173 -0.00239 1.92640 A110 1.88061 0.00018 0.00311 -0.00701 -0.00385 1.87677 A111 1.93763 0.00100 0.00027 0.00541 0.00565 1.94329 A112 1.95342 -0.00023 -0.00132 0.00174 0.00049 1.95391 A113 1.89933 -0.00005 -0.00214 0.00650 0.00433 1.90366 D1 1.86537 -0.00091 0.00183 0.00184 0.00353 1.86890 D2 -0.52558 0.00036 0.00729 0.02750 0.03460 -0.49098 D3 -2.46505 0.00045 0.00539 0.02617 0.03163 -2.43342 D4 -2.42743 -0.00079 -0.00062 0.00558 0.00479 -2.42264 D5 1.46481 0.00048 0.00484 0.03124 0.03586 1.50067 D6 -0.47466 0.00056 0.00294 0.02991 0.03289 -0.44178 D7 -0.27412 -0.00054 -0.00271 0.01797 0.01510 -0.25902 D8 -2.66507 0.00073 0.00276 0.04364 0.04617 -2.61890 D9 1.67865 0.00081 0.00086 0.04230 0.04320 1.72184 D10 1.67843 -0.00111 -0.00093 -0.01274 -0.01379 1.66464 D11 -1.34058 -0.00104 -0.00082 -0.01969 -0.02055 -1.36113 D12 -0.44810 0.00015 -0.00786 0.01117 0.00319 -0.44492 D13 2.81607 0.00023 -0.00775 0.00422 -0.00356 2.81250 D14 -2.48561 0.00010 -0.00221 0.00675 0.00437 -2.48124 D15 0.77856 0.00017 -0.00211 -0.00019 -0.00238 0.77618 D16 -0.88888 0.00047 0.00038 0.01675 0.01704 -0.87184 D17 1.33696 0.00184 -0.00105 0.03471 0.03354 1.37050 D18 -2.95498 0.00205 0.00427 0.02911 0.03336 -2.92161 D19 1.45964 -0.00226 -0.00876 -0.00880 -0.01762 1.44202 D20 -2.59770 -0.00088 -0.01019 0.00916 -0.00112 -2.59882 D21 -0.60645 -0.00068 -0.00487 0.00356 -0.00130 -0.60775 D22 -2.89721 -0.00119 0.00153 -0.01516 -0.01368 -2.91089 D23 -0.67137 0.00019 0.00010 0.00280 0.00282 -0.66855 D24 1.31988 0.00039 0.00542 -0.00280 0.00264 1.32252 D25 3.11968 -0.00056 -0.00228 -0.03778 -0.03996 3.07972 D26 0.95614 -0.00112 -0.00087 -0.04791 -0.04883 0.90732 D27 -1.11184 0.00019 0.00104 -0.03836 -0.03712 -1.14896 D28 0.72957 0.00001 0.00119 -0.01430 -0.01310 0.71647 D29 -1.43396 -0.00054 0.00261 -0.02443 -0.02197 -1.45593 D30 2.78123 0.00077 0.00451 -0.01487 -0.01026 2.77098 D31 -1.18008 -0.00056 -0.00733 -0.01715 -0.02442 -1.20450 D32 2.93957 -0.00111 -0.00592 -0.02728 -0.03328 2.90628 D33 0.87158 0.00019 -0.00401 -0.01772 -0.02157 0.85000 D34 2.26760 0.00040 -0.01004 0.02478 0.01466 2.28226 D35 -0.99291 -0.00070 -0.02116 -0.07658 -0.09771 -1.09062 D36 0.09293 -0.00047 -0.00935 0.00687 -0.00250 0.09043 D37 3.11561 -0.00157 -0.02047 -0.09449 -0.11487 3.00074 D38 -1.88387 -0.00015 -0.01184 0.01586 0.00406 -1.87981 D39 1.13880 -0.00125 -0.02296 -0.08550 -0.10831 1.03049 D40 -1.12825 0.00058 0.00773 -0.01994 -0.01236 -1.14061 D41 3.02311 0.00074 0.00796 -0.01814 -0.01033 3.01278 D42 0.96754 0.00062 0.00627 -0.01612 -0.00999 0.95754 D43 1.09916 -0.00032 0.00761 -0.02315 -0.01537 1.08379 D44 -1.03267 -0.00016 0.00784 -0.02135 -0.01333 -1.04600 D45 -3.08823 -0.00028 0.00615 -0.01933 -0.01300 -3.10123 D46 3.08171 -0.00057 0.00534 -0.02383 -0.01852 3.06319 D47 0.94988 -0.00041 0.00557 -0.02202 -0.01649 0.93340 D48 -1.10568 -0.00053 0.00388 -0.02001 -0.01615 -1.12184 D49 0.73990 -0.00023 0.00311 0.02052 0.02365 0.76354 D50 2.93455 -0.00121 -0.00418 0.02673 0.02256 2.95711 D51 -1.36736 -0.00058 -0.00094 0.02776 0.02682 -1.34054 D52 -1.41894 0.00231 0.00433 0.04474 0.04918 -1.36976 D53 0.77571 0.00133 -0.00296 0.05095 0.04810 0.82381 D54 2.75698 0.00196 0.00028 0.05198 0.05236 2.80934 D55 2.77317 0.00091 0.00560 0.03339 0.03898 2.81214 D56 -1.31537 -0.00006 -0.00169 0.03960 0.03789 -1.27748 D57 0.66591 0.00057 0.00155 0.04063 0.04215 0.70806 D58 2.15122 -0.00089 -0.00007 -0.05736 -0.05747 2.09374 D59 -2.09267 -0.00170 -0.00056 -0.05764 -0.05826 -2.15093 D60 0.14887 -0.00129 0.00481 -0.07169 -0.06693 0.08194 D61 -0.87131 0.00038 0.01118 0.04422 0.05537 -0.81593 D62 1.16799 -0.00043 0.01070 0.04393 0.05459 1.22257 D63 -2.87365 -0.00002 0.01606 0.02988 0.04591 -2.82774 D64 -0.66643 0.00031 0.00866 0.00161 0.01032 -0.65610 D65 -2.81022 0.00072 0.01128 -0.00445 0.00685 -2.80337 D66 1.34180 0.00067 0.00777 0.00356 0.01138 1.35318 D67 1.34935 -0.00044 0.00965 -0.00500 0.00465 1.35400 D68 -0.79444 -0.00003 0.01227 -0.01105 0.00118 -0.79326 D69 -2.92561 -0.00008 0.00876 -0.00304 0.00571 -2.91990 D70 -2.91975 -0.00047 0.00425 0.00933 0.01357 -2.90618 D71 1.21965 -0.00006 0.00687 0.00328 0.01010 1.22975 D72 -0.91152 -0.00011 0.00336 0.01128 0.01463 -0.89689 D73 0.10324 -0.00045 -0.00896 0.00300 -0.00600 0.09724 D74 -2.70903 -0.00008 -0.00188 -0.00025 -0.00207 -2.71110 D75 3.12049 -0.00057 -0.00932 0.01023 0.00080 3.12129 D76 0.30822 -0.00020 -0.00224 0.00699 0.00473 0.31295 D77 1.08014 0.00022 -0.00478 0.01651 0.01175 1.09189 D78 -1.05817 0.00022 -0.00582 0.02022 0.01443 -1.04374 D79 -3.12045 0.00030 -0.00254 0.00973 0.00719 -3.11325 D80 -1.00359 -0.00007 -0.00875 0.02582 0.01706 -0.98653 D81 3.14128 -0.00007 -0.00979 0.02953 0.01974 -3.12216 D82 1.07900 0.00002 -0.00651 0.01904 0.01251 1.09151 D83 -3.06432 0.00035 -0.00260 0.01791 0.01533 -3.04899 D84 1.08055 0.00034 -0.00365 0.02162 0.01801 1.09857 D85 -0.98172 0.00043 -0.00037 0.01113 0.01078 -0.97095 D86 -0.96624 0.00051 0.00424 -0.00011 0.00413 -0.96211 D87 1.26451 -0.00076 -0.00326 0.01492 0.01186 1.27637 D88 -3.00994 -0.00021 0.00187 -0.00261 -0.00087 -3.01081 D89 1.12886 0.00037 0.00515 -0.00699 -0.00184 1.12702 D90 -2.92357 -0.00090 -0.00234 0.00804 0.00588 -2.91769 D91 -0.91483 -0.00034 0.00278 -0.00949 -0.00685 -0.92168 D92 -3.13600 0.00096 0.00697 -0.00593 0.00103 -3.13497 D93 -0.90525 -0.00032 -0.00052 0.00910 0.00875 -0.89650 D94 1.10349 0.00024 0.00461 -0.00843 -0.00398 1.09951 D95 -2.40040 -0.00025 -0.00369 0.02150 0.01801 -2.38239 D96 -0.28899 -0.00032 -0.00351 0.01903 0.01562 -0.27337 D97 1.79001 0.00027 -0.00227 0.02361 0.02145 1.81146 D98 0.45816 -0.00040 -0.00991 0.02474 0.01493 0.47309 D99 2.56957 -0.00047 -0.00973 0.02228 0.01254 2.58211 D100 -1.63462 0.00013 -0.00849 0.02686 0.01837 -1.61625 D101 2.04374 -0.00023 0.00056 -0.01353 -0.01302 2.03072 D102 -2.23132 0.00046 0.00300 -0.01381 -0.01082 -2.24214 D103 -0.07152 -0.00027 0.00347 -0.01783 -0.01435 -0.08588 D104 -0.82616 0.00067 0.00777 -0.01752 -0.00984 -0.83600 D105 1.18197 0.00136 0.01021 -0.01781 -0.00764 1.17433 D106 -2.94142 0.00062 0.01069 -0.02183 -0.01117 -2.95259 D107 1.49297 0.00141 -0.00558 0.01271 0.00702 1.49999 D108 -2.70661 0.00097 -0.00538 0.01291 0.00749 -2.69912 D109 -0.62237 0.00138 -0.00832 0.02715 0.01878 -0.60359 D110 -2.70201 0.00040 -0.00523 0.01224 0.00694 -2.69507 D111 -0.61841 -0.00005 -0.00502 0.01245 0.00741 -0.61100 D112 1.46583 0.00037 -0.00797 0.02668 0.01870 1.48453 D113 -0.63307 -0.00035 -0.00424 0.00810 0.00382 -0.62926 D114 1.45053 -0.00079 -0.00404 0.00831 0.00428 1.45481 D115 -2.74842 -0.00038 -0.00698 0.02255 0.01558 -2.73284 D116 -1.22554 0.00007 0.00095 0.00580 0.00678 -1.21876 D117 3.02214 0.00031 0.00081 0.00882 0.00964 3.03177 D118 0.91210 0.00139 0.00165 0.01579 0.01744 0.92954 D119 0.88133 -0.00091 -0.00253 0.00544 0.00295 0.88428 D120 -1.15418 -0.00067 -0.00266 0.00845 0.00581 -1.14838 D121 3.01896 0.00042 -0.00182 0.01542 0.01361 3.03257 D122 2.96713 -0.00053 -0.00387 0.01172 0.00787 2.97500 D123 0.93162 -0.00029 -0.00401 0.01474 0.01073 0.94235 D124 -1.17842 0.00080 -0.00316 0.02170 0.01853 -1.15989 D125 0.12077 0.00047 0.00804 -0.01909 -0.01105 0.10972 D126 -1.99115 0.00002 0.00713 -0.02277 -0.01560 -2.00674 D127 2.19942 -0.00012 0.00709 -0.02299 -0.01588 2.18354 D128 -1.93735 0.00007 0.00690 -0.02427 -0.01739 -1.95474 D129 2.23392 -0.00038 0.00599 -0.02794 -0.02193 2.21199 D130 0.14130 -0.00053 0.00595 -0.02816 -0.02221 0.11909 D131 2.23789 0.00026 0.01085 -0.03192 -0.02109 2.21680 D132 0.12597 -0.00019 0.00994 -0.03559 -0.02563 0.10034 D133 -1.96665 -0.00034 0.00990 -0.03581 -0.02591 -1.99256 D134 -0.97670 -0.00006 0.00056 -0.02620 -0.02561 -1.00230 D135 3.13812 0.00028 0.00469 -0.02895 -0.02419 3.11393 D136 1.11940 0.00042 0.00713 -0.03392 -0.02675 1.09266 D137 1.16044 -0.00027 0.00228 -0.03112 -0.02885 1.13159 D138 -1.00793 0.00007 0.00641 -0.03387 -0.02744 -1.03536 D139 -3.02664 0.00021 0.00885 -0.03884 -0.03000 -3.05664 D140 -3.06163 -0.00043 -0.00136 -0.02049 -0.02184 -3.08347 D141 1.05319 -0.00009 0.00277 -0.02324 -0.02042 1.03277 D142 -0.96553 0.00004 0.00521 -0.02821 -0.02298 -0.98851 D143 1.29444 0.00071 -0.00168 0.01357 0.01192 1.30637 D144 -3.13977 0.00002 -0.00041 0.00652 0.00611 -3.13367 D145 -0.95273 -0.00026 -0.00308 0.00680 0.00372 -0.94902 D146 -2.91525 0.00051 -0.00084 0.00936 0.00854 -2.90671 D147 -1.06628 -0.00017 0.00044 0.00230 0.00273 -1.06355 D148 1.12076 -0.00045 -0.00224 0.00259 0.00034 1.12110 D149 -0.79812 0.00047 -0.00042 0.00706 0.00666 -0.79146 D150 1.05085 -0.00021 0.00086 0.00001 0.00084 1.05169 D151 -3.04530 -0.00049 -0.00182 0.00029 -0.00154 -3.04684 D152 0.95828 0.00012 -0.00057 0.01909 0.01849 0.97677 D153 3.06094 0.00009 -0.00186 0.02171 0.01983 3.08078 D154 -1.15319 -0.00001 -0.00072 0.01785 0.01711 -1.13608 D155 -0.97402 0.00034 0.00016 0.01842 0.01862 -0.95541 D156 1.12864 0.00031 -0.00112 0.02105 0.01996 1.14860 D157 -3.08549 0.00021 0.00001 0.01719 0.01723 -3.06825 D158 -3.11710 0.00002 -0.00042 0.01885 0.01842 -3.09868 D159 -1.01443 -0.00001 -0.00171 0.02148 0.01976 -0.99467 D160 1.05462 -0.00011 -0.00057 0.01762 0.01703 1.07166 D161 -2.10205 -0.00001 0.01488 -0.07249 -0.05756 -2.15961 D162 1.98639 -0.00011 0.01651 -0.08487 -0.06844 1.91795 D163 -0.03265 -0.00103 0.01175 -0.07381 -0.06198 -0.09463 D164 2.60658 -0.00119 -0.01929 0.07151 0.05213 2.65871 D165 -1.58003 -0.00046 -0.01611 0.07590 0.05977 -1.52026 D166 0.44518 0.00113 -0.01078 0.06657 0.05569 0.50087 D167 -0.50823 0.00037 -0.00847 0.05587 0.04750 -0.46074 D168 -2.62189 0.00053 -0.00958 0.06098 0.05148 -2.57041 D169 1.59838 0.00074 -0.00830 0.05985 0.05155 1.64993 D170 -0.81265 -0.00072 0.00626 -0.03518 -0.02880 -0.84145 D171 1.29631 -0.00008 0.00675 -0.03306 -0.02628 1.27003 D172 -2.91374 -0.00012 0.00561 -0.03040 -0.02471 -2.93845 D173 0.87981 -0.00011 0.00231 -0.01881 -0.01657 0.86325 D174 -1.22349 -0.00001 0.00243 -0.01633 -0.01389 -1.23738 D175 2.93356 -0.00049 0.00591 -0.02977 -0.02389 2.90967 D176 2.94793 -0.00014 0.00551 -0.02680 -0.02134 2.92659 D177 0.84462 -0.00004 0.00563 -0.02432 -0.01866 0.82596 D178 -1.28151 -0.00053 0.00911 -0.03775 -0.02866 -1.31017 D179 -1.22684 0.00027 0.00313 -0.01758 -0.01447 -1.24130 D180 2.95305 0.00038 0.00325 -0.01510 -0.01179 2.94126 D181 0.82691 -0.00011 0.00673 -0.02854 -0.02179 0.80512 Item Value Threshold Converged? Maximum Force 0.004808 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.217802 0.001800 NO RMS Displacement 0.050780 0.001200 NO Predicted change in Energy=-1.225859D-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 6 0 0.193557 -0.788889 1.438632 2 6 0 0.910737 0.547572 0.973507 3 1 0 0.479952 -1.568044 0.731710 4 1 0 0.621250 -1.071701 2.403217 5 6 0 -0.018471 1.661891 0.309577 6 6 0 -0.921269 1.096047 -0.815637 7 6 0 -2.439654 1.346176 -0.922188 8 6 0 -1.304590 -0.735306 1.527477 9 6 0 -0.777293 2.416700 1.422932 10 6 0 2.933714 1.478408 -0.337903 11 8 0 -0.358979 0.623329 -1.795863 12 6 0 -2.163768 -1.123634 0.574924 13 1 0 -2.550271 1.847570 -1.890143 14 6 0 -3.368012 0.080630 -0.966268 15 6 0 -2.728009 -1.067720 -1.787152 16 6 0 2.009226 2.304808 -1.226838 17 6 0 0.830004 2.783139 -0.389285 18 1 0 1.670199 1.721584 -2.086624 19 1 0 2.554175 3.174995 -1.610722 20 1 0 0.150346 3.407223 -0.982336 21 1 0 1.219930 3.432352 0.404784 22 6 0 -1.829680 -1.806961 -0.746783 23 1 0 -4.325829 0.410149 -1.385534 24 6 0 -4.633271 -1.733110 0.343027 25 1 0 -3.507541 -1.722838 -2.182767 26 1 0 -2.145283 -0.692533 -2.627723 27 1 0 -0.773433 -1.726738 -0.998328 28 1 0 -2.069163 -2.876083 -0.693755 29 6 0 -3.588145 -0.593777 0.438588 30 6 0 -4.082726 0.358704 1.532692 31 1 0 -4.778433 -2.183848 1.330183 32 1 0 -5.598164 -1.335017 0.010234 33 1 0 -4.345007 -2.531207 -0.342038 34 1 0 -3.448507 1.232349 1.667398 35 1 0 -5.089737 0.714173 1.288619 36 1 0 -4.141997 -0.159452 2.495564 37 1 0 -2.792208 2.036921 -0.157220 38 6 0 2.247298 0.211715 0.209038 39 1 0 1.271021 1.063654 1.872982 40 1 0 3.235274 2.090847 0.521685 41 1 0 3.847385 1.184622 -0.861630 42 16 0 2.077530 -1.033421 -1.209199 43 16 0 3.413492 -0.572884 1.456898 44 6 0 3.311432 -2.270198 -0.630042 45 6 0 4.347022 -1.566503 0.237634 46 1 0 3.767975 -2.714852 -1.519779 47 1 0 2.808032 -3.056014 -0.059599 48 1 0 4.996412 -0.922154 -0.361344 49 1 0 4.964355 -2.277090 0.795057 50 1 0 -1.712772 -0.242253 2.404769 51 1 0 -1.480292 1.794909 1.964378 52 1 0 -1.322517 3.271614 1.010703 53 1 0 -0.058283 2.812955 2.146398 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4266387 0.1737679 0.1594724 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 2564.8390917777 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 = 2564.7575247998 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= 1.50D-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= 0.999995 0.003132 0.000362 -0.000020 Ang= 0.36 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= 25649328. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2817 2160. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2236 1462. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88309847 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 6 0.000146641 -0.002004258 -0.000448708 2 6 -0.000259966 -0.001131915 0.001384183 3 1 0.001004479 -0.000041136 0.000003702 4 1 0.000174623 0.000473938 -0.000573587 5 6 0.001048260 0.001059890 0.000880830 6 6 -0.004436773 -0.006498173 -0.007071853 7 6 0.000734212 0.003248805 0.002178743 8 6 -0.000218778 -0.000841916 -0.002357367 9 6 0.000840933 0.000282111 0.001810346 10 6 0.000113788 0.000789383 0.000380556 11 8 0.003265497 0.003101832 0.005237125 12 6 0.000208350 -0.000040052 0.001709801 13 1 -0.000224661 0.000309919 0.000077815 14 6 0.000019144 -0.000121165 -0.000135268 15 6 -0.000768791 0.000607293 -0.000480277 16 6 0.000554662 -0.000625568 -0.000804217 17 6 0.000328726 -0.000026229 0.000293720 18 1 0.000086314 0.000241881 -0.000686748 19 1 0.000202207 -0.000362816 -0.000029503 20 1 0.000123867 -0.000034060 0.000151165 21 1 0.000020818 -0.000075804 -0.000088557 22 6 0.000155104 -0.000717663 -0.001546314 23 1 -0.000142734 0.000105769 0.000621437 24 6 -0.000103326 -0.000361931 -0.000029752 25 1 0.000150689 -0.000255201 0.000208265 26 1 -0.000076294 0.000019314 0.000064207 27 1 0.000607315 -0.000157436 -0.000038234 28 1 -0.000431321 0.000150147 -0.000292609 29 6 0.000430688 -0.000044175 -0.001100047 30 6 0.000482394 -0.000358924 0.000316279 31 1 0.000091198 -0.000105019 -0.000030697 32 1 -0.000120547 -0.000020098 0.000252448 33 1 -0.000165646 0.000150832 0.000404172 34 1 0.000635059 -0.000319566 -0.001385787 35 1 0.000149625 -0.000144397 -0.000070034 36 1 0.000123119 0.000094886 -0.000209130 37 1 0.000029148 0.000094312 -0.000158090 38 6 0.001042568 0.000665669 -0.000243405 39 1 0.000179350 0.001061016 0.000635373 40 1 0.000155883 -0.000238869 -0.000363767 41 1 -0.000463503 -0.000611540 -0.000576382 42 16 -0.001659538 -0.000195309 0.000041931 43 16 -0.001379072 0.000305083 0.000581341 44 6 0.000427241 0.000506774 -0.000090218 45 6 -0.001091311 -0.000071095 0.000334241 46 1 -0.000009104 -0.000079714 -0.000091931 47 1 -0.000163279 -0.000403689 0.000016378 48 1 0.000335933 0.000386183 -0.000031172 49 1 -0.000122488 -0.000151179 0.000098205 50 1 -0.001018647 -0.000264187 -0.001414272 51 1 -0.000921791 0.002287199 0.001974605 52 1 -0.000053769 -0.000026841 0.000424187 53 1 -0.000036496 0.000387688 0.000266871 ------------------------------------------------------------------- Cartesian Forces: Max 0.007071853 RMS 0.001227638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004670088 RMS 0.000886303 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= 3.39D-04 DEPred=-1.23D-03 R=-2.76D-01 Trust test=-2.76D-01 RLast= 3.89D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00219 0.00230 0.00246 0.00282 0.00328 Eigenvalues --- 0.00380 0.00442 0.00466 0.00600 0.00784 Eigenvalues --- 0.00930 0.01164 0.01384 0.01415 0.01666 Eigenvalues --- 0.01733 0.02175 0.02309 0.02768 0.03142 Eigenvalues --- 0.03320 0.03680 0.03927 0.03959 0.04073 Eigenvalues --- 0.04130 0.04247 0.04366 0.04534 0.04716 Eigenvalues --- 0.04782 0.04829 0.04913 0.04969 0.05002 Eigenvalues --- 0.05117 0.05170 0.05198 0.05205 0.05466 Eigenvalues --- 0.05569 0.05601 0.05616 0.05634 0.05717 Eigenvalues --- 0.05820 0.05854 0.05914 0.06113 0.06327 Eigenvalues --- 0.06659 0.06780 0.06853 0.07636 0.07740 Eigenvalues --- 0.07782 0.07912 0.08137 0.08286 0.08696 Eigenvalues --- 0.08873 0.09260 0.09421 0.09725 0.09768 Eigenvalues --- 0.09894 0.10103 0.10358 0.10599 0.10839 Eigenvalues --- 0.11014 0.11139 0.11273 0.11930 0.12536 Eigenvalues --- 0.12821 0.13653 0.14744 0.15571 0.15831 Eigenvalues --- 0.15901 0.15982 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16052 0.17182 Eigenvalues --- 0.18534 0.18652 0.19646 0.20444 0.20679 Eigenvalues --- 0.21140 0.21345 0.22060 0.23269 0.24173 Eigenvalues --- 0.24441 0.24814 0.25215 0.25288 0.25432 Eigenvalues --- 0.25736 0.26369 0.26999 0.27143 0.27351 Eigenvalues --- 0.27528 0.27801 0.28017 0.28769 0.29206 Eigenvalues --- 0.29315 0.29337 0.29532 0.30082 0.30677 Eigenvalues --- 0.33153 0.33288 0.33585 0.33714 0.33751 Eigenvalues --- 0.33769 0.33830 0.33841 0.33959 0.33974 Eigenvalues --- 0.34011 0.34023 0.34035 0.34067 0.34077 Eigenvalues --- 0.34105 0.34109 0.34165 0.34205 0.34225 Eigenvalues --- 0.34325 0.34346 0.34359 0.34385 0.34440 Eigenvalues --- 0.34727 0.34982 0.35156 0.35229 0.35863 Eigenvalues --- 0.36217 0.53866 0.87550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.28561462D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.43228 0.56772 Iteration 1 RMS(Cart)= 0.05460058 RMS(Int)= 0.00235010 Iteration 2 RMS(Cart)= 0.00349705 RMS(Int)= 0.00035955 Iteration 3 RMS(Cart)= 0.00001383 RMS(Int)= 0.00035922 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99795 -0.00467 -0.00870 0.01419 0.00543 3.00338 R2 2.06045 0.00062 -0.00043 0.00119 0.00077 2.06121 R3 2.06433 0.00067 0.00094 -0.00165 -0.00071 2.06362 R4 2.83787 -0.00138 0.00245 -0.00837 -0.00603 2.83184 R5 3.01525 -0.00172 -0.00358 0.00305 -0.00056 3.01469 R6 2.97811 -0.00225 -0.00130 0.00006 -0.00129 2.97682 R7 2.07457 -0.00001 -0.00051 0.00129 0.00078 2.07535 R8 2.92836 -0.00048 0.00249 -0.00426 -0.00168 2.92668 R9 2.91845 -0.00049 -0.00196 0.00398 0.00202 2.92047 R10 2.96724 0.00136 -0.00161 0.00584 0.00419 2.97143 R11 2.91497 -0.00050 -0.00070 0.00274 0.00214 2.91711 R12 2.31480 0.00244 -0.00242 0.00693 0.00451 2.31931 R13 2.07058 -0.00024 0.00004 -0.00028 -0.00024 2.07034 R14 2.96717 -0.00274 -0.00451 0.01115 0.00672 2.97389 R15 2.05850 0.00012 -0.00015 0.00038 0.00023 2.05873 R16 2.53276 -0.00050 -0.00077 0.00149 0.00062 2.53338 R17 2.05221 0.00120 0.00070 -0.00067 0.00004 2.05224 R18 2.04754 0.00314 0.00340 -0.00551 -0.00211 2.04543 R19 2.06843 -0.00005 -0.00061 0.00146 0.00085 2.06928 R20 2.06785 -0.00011 -0.00020 0.00046 0.00026 2.06811 R21 2.88319 -0.00046 0.00167 -0.00222 -0.00046 2.88273 R22 2.91215 0.00059 -0.00139 0.00398 0.00263 2.91479 R23 2.07432 0.00022 -0.00003 0.00030 0.00027 2.07460 R24 2.06612 -0.00018 -0.00021 0.00047 0.00026 2.06637 R25 2.88173 -0.00058 -0.00029 -0.00030 -0.00053 2.88120 R26 2.88342 -0.00164 -0.00149 0.00225 0.00055 2.88397 R27 2.92887 -0.00060 -0.00134 0.00256 0.00125 2.93012 R28 2.07163 0.00028 0.00052 -0.00102 -0.00050 2.07113 R29 2.97408 -0.00232 -0.00279 0.00688 0.00393 2.97801 R30 2.94933 0.00048 0.00174 -0.00605 -0.00412 2.94521 R31 2.06436 0.00014 0.00074 -0.00161 -0.00087 2.06348 R32 2.05876 -0.00005 0.00034 -0.00083 -0.00048 2.05827 R33 2.87888 0.00020 0.00294 -0.00446 -0.00147 2.87741 R34 2.06519 -0.00073 0.00026 -0.00156 -0.00130 2.06389 R35 2.07144 0.00030 0.00088 -0.00185 -0.00096 2.07047 R36 2.07278 -0.00007 -0.00022 0.00049 0.00028 2.07306 R37 2.07360 0.00006 -0.00060 0.00160 0.00100 2.07459 R38 2.05743 0.00059 -0.00038 0.00108 0.00070 2.05813 R39 2.07284 -0.00028 0.00047 -0.00136 -0.00090 2.07194 R40 2.92725 0.00051 -0.00078 0.00230 0.00152 2.92877 R41 2.06898 -0.00011 -0.00053 0.00124 0.00072 2.06970 R42 2.07030 0.00017 0.00055 -0.00118 -0.00064 2.06967 R43 2.06090 0.00015 0.00097 -0.00216 -0.00119 2.05971 R44 2.89621 -0.00030 -0.00114 0.00255 0.00142 2.89763 R45 2.05593 0.00149 0.00178 -0.00300 -0.00122 2.05470 R46 2.07009 -0.00013 -0.00034 0.00073 0.00039 2.07049 R47 2.06933 0.00010 -0.00001 0.00014 0.00013 2.06946 R48 3.58081 -0.00049 -0.00283 0.00526 0.00241 3.58322 R49 3.55186 -0.00120 0.00435 -0.01312 -0.00878 3.54308 R50 3.47810 -0.00011 -0.00332 0.00790 0.00457 3.48267 R51 3.45637 -0.00023 -0.00065 0.00109 0.00047 3.45684 R52 2.87865 -0.00023 0.00112 -0.00257 -0.00144 2.87721 R53 2.06818 0.00000 0.00051 -0.00126 -0.00075 2.06743 R54 2.06692 -0.00031 0.00031 -0.00093 -0.00063 2.06629 R55 2.06635 -0.00020 0.00030 -0.00089 -0.00059 2.06576 R56 2.06729 -0.00018 0.00046 -0.00126 -0.00080 2.06649 A1 1.86833 0.00118 0.01012 -0.01642 -0.00630 1.86203 A2 1.87548 -0.00035 -0.00423 0.00951 0.00558 1.88106 A3 2.02447 -0.00224 -0.00984 0.00818 -0.00220 2.02227 A4 1.85944 -0.00033 -0.00306 0.00953 0.00640 1.86584 A5 1.90275 0.00177 0.00423 -0.00215 0.00239 1.90514 A6 1.92579 0.00011 0.00325 -0.00840 -0.00510 1.92069 A7 2.03427 -0.00023 0.00041 -0.00401 -0.00353 2.03073 A8 1.92419 0.00028 0.00806 -0.00547 0.00289 1.92708 A9 1.87986 -0.00167 -0.01062 0.01635 0.00568 1.88554 A10 2.02738 0.00042 0.00534 -0.01577 -0.01064 2.01674 A11 1.77597 0.00100 -0.00727 0.01760 0.01054 1.78651 A12 1.79189 0.00005 0.00003 -0.00242 -0.00251 1.78938 A13 1.96753 0.00133 0.01163 -0.02407 -0.01261 1.95492 A14 1.90445 -0.00077 -0.00930 0.01732 0.00818 1.91262 A15 1.94895 -0.00100 -0.00165 -0.00276 -0.00449 1.94447 A16 1.99948 -0.00215 -0.00806 0.00953 0.00158 2.00106 A17 1.82593 0.00027 0.00199 0.00513 0.00716 1.83309 A18 1.81045 0.00240 0.00533 -0.00445 0.00084 1.81129 A19 2.17052 -0.00325 0.00257 0.00256 0.00269 2.17321 A20 2.04266 0.00274 0.00412 0.01003 0.01007 2.05273 A21 2.04783 0.00098 0.00258 0.00986 0.00835 2.05618 A22 1.80760 0.00010 0.00063 -0.00170 -0.00115 1.80645 A23 2.04119 0.00089 0.00915 -0.01399 -0.00524 2.03595 A24 1.95293 -0.00052 -0.00506 0.00863 0.00390 1.95682 A25 1.85911 -0.00018 -0.00392 0.00723 0.00343 1.86254 A26 1.87290 0.00008 -0.00294 0.00542 0.00245 1.87535 A27 1.91713 -0.00037 0.00103 -0.00370 -0.00257 1.91456 A28 2.19830 0.00163 -0.00114 0.00184 0.00152 2.19982 A29 2.02524 -0.00095 0.00064 -0.00252 -0.00231 2.02293 A30 2.05413 -0.00063 0.00012 -0.00004 -0.00036 2.05377 A31 1.98075 -0.00067 0.00000 -0.00191 -0.00192 1.97883 A32 1.93369 -0.00014 -0.00025 0.00057 0.00031 1.93400 A33 1.90791 0.00043 -0.00216 0.00663 0.00447 1.91238 A34 1.88939 0.00019 0.00103 -0.00297 -0.00194 1.88745 A35 1.87942 0.00002 0.00014 -0.00059 -0.00045 1.87897 A36 1.86864 0.00023 0.00136 -0.00184 -0.00048 1.86816 A37 1.96287 -0.00050 0.00007 -0.00203 -0.00206 1.96081 A38 1.89707 0.00030 0.00200 -0.00451 -0.00245 1.89462 A39 1.95284 -0.00064 -0.00074 -0.00001 -0.00076 1.95208 A40 1.87868 -0.00010 0.00132 -0.00294 -0.00160 1.87709 A41 1.89797 0.00118 -0.00116 0.00661 0.00548 1.90345 A42 1.87073 -0.00021 -0.00147 0.00293 0.00145 1.87217 A43 2.22104 0.00115 0.00022 -0.00045 0.00046 2.22151 A44 2.16676 -0.00168 -0.00043 -0.00378 -0.00502 2.16174 A45 1.85738 0.00052 0.00070 0.00261 0.00341 1.86079 A46 1.94755 0.00029 0.00338 -0.00472 -0.00161 1.94594 A47 1.85985 0.00055 -0.00006 -0.00273 -0.00271 1.85714 A48 1.98561 -0.00163 -0.00245 0.00724 0.00494 1.99056 A49 1.96161 -0.00014 -0.00323 0.00327 0.00018 1.96178 A50 1.78548 0.00067 -0.00101 0.00808 0.00704 1.79252 A51 1.92622 0.00021 0.00329 -0.01086 -0.00768 1.91854 A52 1.80860 -0.00045 0.00065 0.00141 0.00193 1.81052 A53 1.91928 0.00012 -0.00379 0.00948 0.00578 1.92506 A54 1.95450 0.00026 0.00264 -0.00686 -0.00422 1.95028 A55 1.94775 0.00039 0.00103 -0.00389 -0.00284 1.94491 A56 1.94934 -0.00011 0.00407 -0.00996 -0.00584 1.94350 A57 1.88472 -0.00019 -0.00442 0.00942 0.00497 1.88970 A58 1.89523 -0.00059 0.00419 -0.00585 -0.00149 1.89375 A59 1.93616 0.00019 -0.00033 -0.00233 -0.00276 1.93340 A60 1.91006 0.00008 -0.00041 0.00185 0.00144 1.91150 A61 1.93903 -0.00015 -0.00085 -0.00048 -0.00139 1.93764 A62 1.90509 0.00069 0.00028 0.00086 0.00110 1.90619 A63 1.87796 -0.00019 -0.00297 0.00615 0.00321 1.88118 A64 2.02501 0.00079 0.00481 -0.00975 -0.00506 2.01995 A65 1.88821 -0.00032 -0.00135 0.00503 0.00377 1.89198 A66 1.86755 -0.00009 -0.00207 0.00273 0.00064 1.86819 A67 1.94016 -0.00015 -0.00141 0.00431 0.00291 1.94307 A68 1.88447 -0.00042 0.00020 -0.00300 -0.00274 1.88173 A69 1.84920 0.00015 -0.00066 0.00146 0.00079 1.84999 A70 1.81256 -0.00039 -0.00006 0.00168 0.00151 1.81406 A71 1.96035 0.00012 -0.00327 0.00982 0.00664 1.96699 A72 1.92519 0.00000 0.00198 -0.00706 -0.00510 1.92009 A73 1.94926 0.00042 0.00260 -0.00521 -0.00263 1.94663 A74 1.94789 -0.00014 0.00085 -0.00422 -0.00330 1.94459 A75 1.87004 -0.00001 -0.00198 0.00462 0.00263 1.87267 A76 1.91414 -0.00023 -0.00286 0.00680 0.00394 1.91807 A77 1.92378 0.00021 0.00426 -0.01005 -0.00578 1.91800 A78 1.98086 0.00059 -0.00159 0.00485 0.00326 1.98413 A79 1.88253 -0.00002 0.00089 -0.00228 -0.00139 1.88114 A80 1.87564 -0.00020 0.00006 -0.00063 -0.00057 1.87506 A81 1.88378 -0.00038 -0.00073 0.00112 0.00040 1.88418 A82 1.66895 0.00039 0.00383 -0.00399 -0.00020 1.66875 A83 1.96052 0.00010 0.00065 -0.00087 -0.00012 1.96040 A84 2.04123 -0.00088 -0.00706 0.01206 0.00492 2.04615 A85 1.93316 -0.00064 -0.00300 0.00684 0.00384 1.93700 A86 1.99991 -0.00013 -0.00021 -0.00198 -0.00217 1.99774 A87 1.85815 0.00101 0.00523 -0.01060 -0.00539 1.85276 A88 1.98158 -0.00041 -0.00164 0.00283 0.00119 1.98277 A89 1.91693 0.00002 -0.00249 0.00669 0.00420 1.92113 A90 1.92956 0.00016 0.00221 -0.00514 -0.00293 1.92663 A91 1.87853 0.00022 0.00165 -0.00347 -0.00182 1.87671 A92 1.87827 -0.00006 -0.00097 0.00145 0.00048 1.87875 A93 1.87518 0.00010 0.00142 -0.00272 -0.00130 1.87388 A94 1.95493 0.00074 -0.00355 0.00146 -0.00222 1.95271 A95 2.01210 -0.00089 -0.00075 0.00376 0.00311 2.01521 A96 1.86829 -0.00155 -0.00113 0.00193 0.00084 1.86913 A97 1.89061 0.00017 -0.00105 0.00336 0.00235 1.89296 A98 1.87799 0.00080 0.00086 0.00304 0.00401 1.88200 A99 1.85271 0.00083 0.00627 -0.01450 -0.00832 1.84439 A100 1.71729 -0.00059 -0.00253 0.00523 0.00242 1.71971 A101 1.67185 -0.00059 0.00121 -0.00408 -0.00301 1.66884 A102 1.90136 0.00009 -0.00212 0.00687 0.00462 1.90598 A103 1.87220 0.00000 0.00247 -0.00593 -0.00341 1.86878 A104 1.91595 -0.00026 0.00327 -0.00930 -0.00600 1.90994 A105 1.94675 0.00014 0.00168 -0.00509 -0.00337 1.94338 A106 1.92592 0.00003 -0.00243 0.00671 0.00432 1.93024 A107 1.90084 -0.00001 -0.00266 0.00616 0.00348 1.90433 A108 1.85842 0.00026 0.00274 -0.00395 -0.00125 1.85717 A109 1.92640 -0.00010 0.00136 -0.00407 -0.00271 1.92368 A110 1.87677 -0.00005 0.00218 -0.00527 -0.00306 1.87370 A111 1.94329 0.00025 -0.00321 0.00800 0.00477 1.94806 A112 1.95391 -0.00022 -0.00028 -0.00034 -0.00057 1.95334 A113 1.90366 -0.00014 -0.00246 0.00479 0.00234 1.90599 D1 1.86890 0.00037 -0.00200 0.01002 0.00777 1.87667 D2 -0.49098 -0.00033 -0.01964 0.04399 0.02432 -0.46665 D3 -2.43342 0.00034 -0.01796 0.04098 0.02288 -2.41054 D4 -2.42264 0.00039 -0.00272 0.01761 0.01475 -2.40789 D5 1.50067 -0.00032 -0.02036 0.05158 0.03130 1.53197 D6 -0.44178 0.00036 -0.01867 0.04857 0.02986 -0.41192 D7 -0.25902 -0.00134 -0.00857 0.01993 0.01092 -0.24810 D8 -2.61890 -0.00204 -0.02621 0.05391 0.02747 -2.59142 D9 1.72184 -0.00137 -0.02452 0.05089 0.02603 1.74787 D10 1.66464 0.00207 0.00783 -0.00310 0.00454 1.66918 D11 -1.36113 0.00159 0.01166 0.00448 0.01608 -1.34504 D12 -0.44492 0.00071 -0.00181 0.01443 0.01246 -0.43246 D13 2.81250 0.00022 0.00202 0.02200 0.02400 2.83651 D14 -2.48124 0.00001 -0.00248 0.00896 0.00623 -2.47500 D15 0.77618 -0.00048 0.00135 0.01653 0.01778 0.79396 D16 -0.87184 -0.00056 -0.00967 -0.01766 -0.02757 -0.89941 D17 1.37050 -0.00300 -0.01904 -0.00959 -0.02866 1.34183 D18 -2.92161 -0.00110 -0.01894 -0.00630 -0.02534 -2.94695 D19 1.44202 0.00010 0.01000 -0.04867 -0.03877 1.40325 D20 -2.59882 -0.00234 0.00064 -0.04060 -0.03986 -2.63869 D21 -0.60775 -0.00044 0.00074 -0.03731 -0.03654 -0.64429 D22 -2.91089 0.00093 0.00777 -0.04735 -0.03981 -2.95070 D23 -0.66855 -0.00151 -0.00160 -0.03928 -0.04091 -0.70946 D24 1.32252 0.00039 -0.00150 -0.03599 -0.03758 1.28494 D25 3.07972 0.00150 0.02268 -0.00567 0.01689 3.09661 D26 0.90732 0.00136 0.02772 -0.01459 0.01301 0.92033 D27 -1.14896 0.00192 0.02107 0.00004 0.02104 -1.12792 D28 0.71647 0.00112 0.00744 0.02241 0.02987 0.74635 D29 -1.45593 0.00098 0.01247 0.01349 0.02600 -1.42993 D30 2.77098 0.00154 0.00582 0.02812 0.03403 2.80500 D31 -1.20450 -0.00027 0.01386 0.00954 0.02331 -1.18119 D32 2.90628 -0.00041 0.01890 0.00062 0.01944 2.92572 D33 0.85000 0.00015 0.01225 0.01524 0.02746 0.87747 D34 2.28226 -0.00004 -0.00832 0.03987 0.03176 2.31402 D35 -1.09062 0.00260 0.05547 0.15658 0.21235 -0.87827 D36 0.09043 0.00168 0.00142 0.02860 0.02998 0.12041 D37 3.00074 0.00432 0.06521 0.14531 0.21057 -3.07188 D38 -1.87981 -0.00034 -0.00231 0.02629 0.02384 -1.85598 D39 1.03049 0.00231 0.06149 0.14300 0.20442 1.23492 D40 -1.14061 -0.00001 0.00702 -0.03296 -0.02588 -1.16649 D41 3.01278 0.00033 0.00586 -0.02812 -0.02220 2.99058 D42 0.95754 -0.00013 0.00567 -0.03028 -0.02455 0.93300 D43 1.08379 -0.00054 0.00872 -0.04343 -0.03482 1.04898 D44 -1.04600 -0.00020 0.00757 -0.03859 -0.03114 -1.07713 D45 -3.10123 -0.00066 0.00738 -0.04075 -0.03349 -3.13472 D46 3.06319 0.00023 0.01051 -0.03557 -0.02501 3.03818 D47 0.93340 0.00057 0.00936 -0.03074 -0.02133 0.91207 D48 -1.12184 0.00011 0.00917 -0.03290 -0.02368 -1.14552 D49 0.76354 0.00018 -0.01342 0.04020 0.02668 0.79022 D50 2.95711 0.00031 -0.01281 0.04284 0.02991 2.98702 D51 -1.34054 0.00029 -0.01523 0.04829 0.03295 -1.30759 D52 -1.36976 -0.00105 -0.02792 0.06767 0.03994 -1.32982 D53 0.82381 -0.00092 -0.02731 0.07031 0.04317 0.86698 D54 2.80934 -0.00094 -0.02972 0.07576 0.04622 2.85555 D55 2.81214 0.00018 -0.02213 0.05673 0.03463 2.84677 D56 -1.27748 0.00030 -0.02151 0.05937 0.03786 -1.23961 D57 0.70806 0.00028 -0.02393 0.06482 0.04091 0.74897 D58 2.09374 0.00147 0.03263 -0.00715 0.02559 2.11934 D59 -2.15093 0.00179 0.03307 -0.00673 0.02630 -2.12463 D60 0.08194 0.00156 0.03800 -0.01648 0.02159 0.10352 D61 -0.81593 -0.00139 -0.03144 -0.12419 -0.15553 -0.97146 D62 1.22257 -0.00107 -0.03099 -0.12377 -0.15482 1.06775 D63 -2.82774 -0.00130 -0.02607 -0.13352 -0.15954 -2.98727 D64 -0.65610 -0.00020 -0.00586 -0.02464 -0.03017 -0.68627 D65 -2.80337 -0.00056 -0.00389 -0.02399 -0.02761 -2.83098 D66 1.35318 -0.00020 -0.00646 -0.01292 -0.01911 1.33408 D67 1.35400 0.00031 -0.00264 -0.02964 -0.03218 1.32182 D68 -0.79326 -0.00006 -0.00067 -0.02898 -0.02963 -0.82289 D69 -2.91990 0.00030 -0.00324 -0.01791 -0.02112 -2.94102 D70 -2.90618 0.00011 -0.00770 -0.02118 -0.02873 -2.93491 D71 1.22975 -0.00025 -0.00573 -0.02053 -0.02618 1.20357 D72 -0.89689 0.00011 -0.00831 -0.00946 -0.01767 -0.91456 D73 0.09724 -0.00092 0.00341 0.00863 0.01208 0.10933 D74 -2.71110 -0.00097 0.00118 0.01508 0.01637 -2.69473 D75 3.12129 -0.00045 -0.00045 0.00079 0.00024 3.12153 D76 0.31295 -0.00049 -0.00268 0.00725 0.00453 0.31748 D77 1.09189 -0.00092 -0.00667 0.00523 -0.00145 1.09044 D78 -1.04374 -0.00046 -0.00819 0.01121 0.00302 -1.04072 D79 -3.11325 -0.00039 -0.00408 0.00389 -0.00015 -3.11341 D80 -0.98653 -0.00069 -0.00969 0.01313 0.00342 -0.98311 D81 -3.12216 -0.00022 -0.01121 0.01910 0.00789 -3.11427 D82 1.09151 -0.00015 -0.00710 0.01179 0.00471 1.09622 D83 -3.04899 -0.00023 -0.00871 0.01239 0.00365 -3.04534 D84 1.09857 0.00023 -0.01023 0.01837 0.00812 1.10668 D85 -0.97095 0.00030 -0.00612 0.01105 0.00494 -0.96601 D86 -0.96211 -0.00040 -0.00235 -0.00911 -0.01151 -0.97362 D87 1.27637 -0.00088 -0.00673 -0.00050 -0.00726 1.26911 D88 -3.01081 0.00058 0.00050 -0.01417 -0.01376 -3.02457 D89 1.12702 -0.00040 0.00104 -0.01784 -0.01682 1.11020 D90 -2.91769 -0.00088 -0.00334 -0.00923 -0.01257 -2.93026 D91 -0.92168 0.00058 0.00389 -0.02291 -0.01907 -0.94075 D92 -3.13497 -0.00009 -0.00058 -0.01254 -0.01313 3.13508 D93 -0.89650 -0.00057 -0.00497 -0.00393 -0.00888 -0.90537 D94 1.09951 0.00089 0.00226 -0.01760 -0.01537 1.08414 D95 -2.38239 -0.00023 -0.01023 0.02232 0.01227 -2.37012 D96 -0.27337 0.00009 -0.00887 0.02232 0.01360 -0.25976 D97 1.81146 0.00015 -0.01218 0.02982 0.01780 1.82926 D98 0.47309 -0.00057 -0.00848 0.01585 0.00731 0.48040 D99 2.58211 -0.00025 -0.00712 0.01586 0.00864 2.59075 D100 -1.61625 -0.00019 -0.01043 0.02335 0.01284 -1.60341 D101 2.03072 0.00075 0.00739 -0.00541 0.00203 2.03275 D102 -2.24214 0.00025 0.00614 0.00002 0.00621 -2.23593 D103 -0.08588 0.00102 0.00815 -0.00553 0.00267 -0.08321 D104 -0.83600 0.00051 0.00558 0.00017 0.00571 -0.83028 D105 1.17433 0.00001 0.00434 0.00559 0.00990 1.18423 D106 -2.95259 0.00078 0.00634 0.00004 0.00635 -2.94624 D107 1.49999 -0.00110 -0.00399 0.03096 0.02698 1.52698 D108 -2.69912 -0.00084 -0.00425 0.03178 0.02755 -2.67158 D109 -0.60359 -0.00082 -0.01066 0.04559 0.03497 -0.56862 D110 -2.69507 -0.00029 -0.00394 0.02642 0.02251 -2.67256 D111 -0.61100 -0.00003 -0.00421 0.02724 0.02307 -0.58793 D112 1.48453 -0.00001 -0.01062 0.04105 0.03049 1.51502 D113 -0.62926 0.00028 -0.00217 0.01988 0.01765 -0.61161 D114 1.45481 0.00054 -0.00243 0.02070 0.01821 1.47303 D115 -2.73284 0.00056 -0.00884 0.03451 0.02564 -2.70721 D116 -1.21876 -0.00031 -0.00385 -0.01656 -0.02015 -1.23891 D117 3.03177 -0.00040 -0.00547 -0.01576 -0.02108 3.01069 D118 0.92954 -0.00115 -0.00990 -0.00564 -0.01539 0.91414 D119 0.88428 -0.00036 -0.00167 -0.01339 -0.01498 0.86930 D120 -1.14838 -0.00046 -0.00330 -0.01258 -0.01591 -1.16429 D121 3.03257 -0.00120 -0.00772 -0.00247 -0.01022 3.02235 D122 2.97500 -0.00006 -0.00447 -0.01015 -0.01448 2.96052 D123 0.94235 -0.00015 -0.00609 -0.00935 -0.01541 0.92694 D124 -1.15989 -0.00090 -0.01052 0.00077 -0.00972 -1.16961 D125 0.10972 0.00003 0.00627 -0.02120 -0.01484 0.09488 D126 -2.00674 -0.00009 0.00885 -0.03126 -0.02234 -2.02908 D127 2.18354 -0.00027 0.00901 -0.03069 -0.02163 2.16191 D128 -1.95474 -0.00004 0.00987 -0.03132 -0.02139 -1.97612 D129 2.21199 -0.00016 0.01245 -0.04138 -0.02889 2.18310 D130 0.11909 -0.00034 0.01261 -0.04081 -0.02819 0.09091 D131 2.21680 0.00000 0.01197 -0.03371 -0.02171 2.19509 D132 0.10034 -0.00012 0.01455 -0.04377 -0.02922 0.07112 D133 -1.99256 -0.00030 0.01471 -0.04320 -0.02851 -2.02107 D134 -1.00230 0.00010 0.01454 -0.02164 -0.00701 -1.00932 D135 3.11393 0.00004 0.01373 -0.02441 -0.01061 3.10332 D136 1.09266 0.00019 0.01519 -0.02677 -0.01153 1.08113 D137 1.13159 -0.00015 0.01638 -0.02876 -0.01233 1.11926 D138 -1.03536 -0.00022 0.01558 -0.03153 -0.01592 -1.05129 D139 -3.05664 -0.00007 0.01703 -0.03389 -0.01684 -3.07348 D140 -3.08347 -0.00005 0.01240 -0.02094 -0.00852 -3.09199 D141 1.03277 -0.00011 0.01159 -0.02371 -0.01212 1.02065 D142 -0.98851 0.00003 0.01305 -0.02607 -0.01304 -1.00154 D143 1.30637 -0.00016 -0.00677 0.01534 0.00856 1.31492 D144 -3.13367 0.00001 -0.00347 0.01378 0.01031 -3.12335 D145 -0.94902 0.00013 -0.00211 0.00850 0.00641 -0.94260 D146 -2.90671 -0.00019 -0.00485 0.01061 0.00574 -2.90096 D147 -1.06355 -0.00002 -0.00155 0.00905 0.00750 -1.05605 D148 1.12110 0.00010 -0.00019 0.00377 0.00360 1.12470 D149 -0.79146 -0.00013 -0.00378 0.00808 0.00428 -0.78718 D150 1.05169 0.00004 -0.00048 0.00652 0.00603 1.05773 D151 -3.04684 0.00016 0.00088 0.00124 0.00213 -3.04471 D152 0.97677 -0.00033 -0.01050 0.02527 0.01471 0.99148 D153 3.08078 -0.00031 -0.01126 0.02753 0.01621 3.09699 D154 -1.13608 -0.00007 -0.00971 0.02519 0.01542 -1.12066 D155 -0.95541 -0.00015 -0.01057 0.02371 0.01318 -0.94223 D156 1.14860 -0.00013 -0.01133 0.02597 0.01467 1.16327 D157 -3.06825 0.00011 -0.00978 0.02363 0.01388 -3.05438 D158 -3.09868 0.00001 -0.01046 0.02405 0.01361 -3.08507 D159 -0.99467 0.00003 -0.01122 0.02631 0.01511 -0.97956 D160 1.07166 0.00027 -0.00967 0.02397 0.01432 1.08597 D161 -2.15961 0.00126 0.03268 -0.08703 -0.05438 -2.21398 D162 1.91795 0.00080 0.03885 -0.09463 -0.05572 1.86223 D163 -0.09463 -0.00062 0.03519 -0.09246 -0.05728 -0.15191 D164 2.65871 -0.00099 -0.02959 0.07655 0.04702 2.70573 D165 -1.52026 -0.00054 -0.03393 0.08099 0.04705 -1.47321 D166 0.50087 0.00044 -0.03161 0.07917 0.04754 0.54841 D167 -0.46074 0.00054 -0.02696 0.07599 0.04903 -0.41170 D168 -2.57041 0.00032 -0.02923 0.08168 0.05247 -2.51795 D169 1.64993 0.00047 -0.02926 0.08280 0.05351 1.70344 D170 -0.84145 -0.00006 0.01635 -0.03555 -0.01912 -0.86057 D171 1.27003 0.00035 0.01492 -0.03060 -0.01566 1.25437 D172 -2.93845 0.00009 0.01403 -0.03027 -0.01619 -2.95464 D173 0.86325 -0.00009 0.00941 -0.03223 -0.02285 0.84039 D174 -1.23738 -0.00028 0.00789 -0.02939 -0.02150 -1.25888 D175 2.90967 -0.00011 0.01356 -0.04116 -0.02760 2.88207 D176 2.92659 0.00005 0.01212 -0.03826 -0.02617 2.90041 D177 0.82596 -0.00013 0.01060 -0.03541 -0.02482 0.80114 D178 -1.31017 0.00003 0.01627 -0.04719 -0.03092 -1.34110 D179 -1.24130 0.00015 0.00821 -0.02927 -0.02106 -1.26237 D180 2.94126 -0.00003 0.00669 -0.02642 -0.01971 2.92155 D181 0.80512 0.00013 0.01237 -0.03820 -0.02581 0.77931 Item Value Threshold Converged? Maximum Force 0.004670 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.363653 0.001800 NO RMS Displacement 0.055493 0.001200 NO Predicted change in Energy=-1.500848D-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 6 0 0.175967 -0.708766 1.506880 2 6 0 0.901733 0.602131 0.977018 3 1 0 0.473825 -1.521597 0.843319 4 1 0 0.582700 -0.939265 2.493767 5 6 0 -0.024180 1.680461 0.252525 6 6 0 -0.885806 1.046720 -0.867539 7 6 0 -2.399206 1.289850 -1.050361 8 6 0 -1.320047 -0.647980 1.569221 9 6 0 -0.824436 2.471486 1.311904 10 6 0 2.929094 1.470125 -0.367626 11 8 0 -0.314641 0.343707 -1.695710 12 6 0 -2.167315 -1.091930 0.629930 13 1 0 -2.471409 1.703621 -2.062227 14 6 0 -3.327737 0.019793 -1.013366 15 6 0 -2.675174 -1.182522 -1.743308 16 6 0 2.013271 2.272831 -1.286321 17 6 0 0.834711 2.782889 -0.468193 18 1 0 1.672737 1.661143 -2.124587 19 1 0 2.563651 3.126607 -1.696922 20 1 0 0.163889 3.401206 -1.077396 21 1 0 1.229828 3.444871 0.313399 22 6 0 -1.819164 -1.867626 -0.635648 23 1 0 -4.279009 0.318432 -1.468445 24 6 0 -4.645127 -1.675031 0.410224 25 1 0 -3.444572 -1.855877 -2.126680 26 1 0 -2.056603 -0.859434 -2.579561 27 1 0 -0.756601 -1.831376 -0.871908 28 1 0 -2.090542 -2.923110 -0.515426 29 6 0 -3.580225 -0.549244 0.434354 30 6 0 -4.079596 0.488786 1.446439 31 1 0 -4.820145 -2.044415 1.426330 32 1 0 -5.593857 -1.282482 0.029006 33 1 0 -4.364199 -2.530290 -0.204272 34 1 0 -3.443427 1.367596 1.518607 35 1 0 -5.083626 0.829980 1.170815 36 1 0 -4.147826 0.045449 2.445471 37 1 0 -2.779799 2.043134 -0.361462 38 6 0 2.229204 0.226076 0.216848 39 1 0 1.274997 1.159214 1.846753 40 1 0 3.226262 2.108915 0.474316 41 1 0 3.844805 1.158187 -0.877392 42 16 0 2.041889 -1.061090 -1.162838 43 16 0 3.385441 -0.544940 1.475402 44 6 0 3.335094 -2.249826 -0.605170 45 6 0 4.349442 -1.516222 0.261488 46 1 0 3.803026 -2.660733 -1.504675 47 1 0 2.865008 -3.061678 -0.043462 48 1 0 4.983737 -0.854207 -0.333820 49 1 0 4.981022 -2.208365 0.825287 50 1 0 -1.737959 -0.091927 2.403218 51 1 0 -1.552659 1.868373 1.838708 52 1 0 -1.349117 3.315795 0.852648 53 1 0 -0.137319 2.887060 2.055458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4310125 0.1752489 0.1607524 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 2572.6321245868 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 = 2572.5500564685 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= 1.47D-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= 0.999746 0.022388 0.002417 -0.000051 Ang= 2.58 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= 25544172. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1959 1264. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1824 1414. Error on total polarization charges = 0.01155 SCF Done: E(RB3LYP) = -1651.88248605 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 6 0.001610408 -0.003260060 -0.001055096 2 6 -0.000914637 -0.002210306 0.002847765 3 1 0.000996495 0.000685686 -0.000300796 4 1 0.001087465 0.000311298 -0.001072739 5 6 -0.000591981 -0.003208564 -0.001851861 6 6 0.002596897 0.010058976 0.006223553 7 6 0.001537811 0.000573636 -0.000603887 8 6 -0.001593143 -0.001347823 -0.001214204 9 6 0.001209760 -0.000963975 0.001054026 10 6 -0.000135807 0.001488424 0.000645478 11 8 -0.003877457 -0.004877358 -0.008838599 12 6 0.000510647 0.000232278 0.000245429 13 1 -0.001614406 -0.000100312 0.000639590 14 6 0.000047610 -0.000590407 -0.000645108 15 6 -0.001568296 0.001218183 0.000089316 16 6 0.000084467 0.000276958 -0.000409351 17 6 0.000301747 0.001096889 0.000351397 18 1 0.000288463 -0.000607427 0.000400309 19 1 0.000172966 -0.000748152 0.000228754 20 1 0.000008388 -0.000064919 0.000404783 21 1 -0.000695633 0.000041174 0.000119208 22 6 0.000226232 0.000615640 -0.000915054 23 1 -0.000177613 -0.000670110 0.000376631 24 6 -0.000630032 -0.001588301 -0.000378862 25 1 -0.000746845 -0.000084581 0.000567689 26 1 -0.000721102 0.000265918 0.001199989 27 1 0.000090834 0.001018615 0.000137897 28 1 -0.000225973 0.000428739 0.000131532 29 6 0.000642383 -0.000450853 0.000027516 30 6 0.001063269 0.000105209 0.000444846 31 1 0.000368970 -0.000384408 -0.000387921 32 1 -0.000346838 0.000117825 0.000823486 33 1 0.000444067 -0.000449839 0.000628491 34 1 0.000304002 -0.000316443 -0.001496826 35 1 0.000466777 -0.000380172 0.000255878 36 1 -0.000023938 0.000122120 -0.000318526 37 1 0.000157095 -0.000816754 -0.000732634 38 6 0.002712916 0.000461462 0.001031824 39 1 -0.000930976 0.000859376 0.000806375 40 1 0.000507734 -0.000341741 -0.000451813 41 1 -0.000724992 -0.000403541 -0.000371665 42 16 -0.000029338 0.000629610 0.001184297 43 16 -0.001014622 0.001059994 -0.000805449 44 6 -0.000214464 -0.000985759 -0.001256846 45 6 -0.001320026 0.001262220 0.000409622 46 1 0.000478400 0.000172877 0.000408503 47 1 0.000289850 -0.000208945 -0.000195560 48 1 0.000650882 0.000237385 0.000274447 49 1 0.000354088 -0.000280165 -0.000206630 50 1 -0.000832364 -0.000017872 -0.001030746 51 1 -0.000737317 0.002126303 0.001735928 52 1 0.000204059 -0.000048988 0.000618565 53 1 0.000253120 -0.000059019 0.000227049 ------------------------------------------------------------------- Cartesian Forces: Max 0.010058976 RMS 0.001563633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005025804 RMS 0.001172990 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 2 4 5 3 DE= 9.51D-04 DEPred=-1.50D-03 R=-6.34D-01 Trust test=-6.34D-01 RLast= 6.27D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64431. Iteration 1 RMS(Cart)= 0.04402286 RMS(Int)= 0.00089631 Iteration 2 RMS(Cart)= 0.00160644 RMS(Int)= 0.00007180 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00007180 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00338 -0.00394 -0.01337 0.00000 -0.01338 2.99000 R2 2.06121 0.00015 -0.00098 0.00000 -0.00098 2.06023 R3 2.06362 0.00107 0.00152 0.00000 0.00152 2.06514 R4 2.83184 0.00198 0.00666 0.00000 0.00669 2.83853 R5 3.01469 -0.00112 -0.00370 0.00000 -0.00375 3.01094 R6 2.97682 -0.00126 -0.00064 0.00000 -0.00068 2.97613 R7 2.07535 -0.00032 -0.00108 0.00000 -0.00108 2.07427 R8 2.92668 -0.00445 0.00391 0.00000 0.00388 2.93056 R9 2.92047 -0.00180 -0.00353 0.00000 -0.00353 2.91695 R10 2.97143 -0.00097 -0.00453 0.00000 -0.00448 2.96694 R11 2.91711 -0.00037 -0.00218 0.00000 -0.00221 2.91490 R12 2.31931 -0.00503 -0.00565 0.00000 -0.00565 2.31365 R13 2.07034 0.00048 0.00020 0.00000 0.00020 2.07054 R14 2.97389 -0.00154 -0.00945 0.00000 -0.00946 2.96444 R15 2.05873 0.00006 -0.00032 0.00000 -0.00032 2.05842 R16 2.53338 0.00091 -0.00128 0.00000 -0.00125 2.53212 R17 2.05224 0.00106 0.00078 0.00000 0.00078 2.05302 R18 2.04543 0.00282 0.00522 0.00000 0.00522 2.05065 R19 2.06928 -0.00028 -0.00124 0.00000 -0.00124 2.06804 R20 2.06811 -0.00013 -0.00040 0.00000 -0.00040 2.06771 R21 2.88273 0.00154 0.00219 0.00000 0.00221 2.88494 R22 2.91479 0.00012 -0.00327 0.00000 -0.00332 2.91147 R23 2.07460 0.00022 -0.00021 0.00000 -0.00021 2.07439 R24 2.06637 -0.00048 -0.00041 0.00000 -0.00041 2.06597 R25 2.88120 -0.00119 0.00001 0.00000 0.00000 2.88120 R26 2.88397 -0.00126 -0.00204 0.00000 -0.00201 2.88196 R27 2.93012 -0.00095 -0.00233 0.00000 -0.00233 2.92779 R28 2.07113 0.00051 0.00091 0.00000 0.00091 2.07204 R29 2.97801 -0.00277 -0.00569 0.00000 -0.00566 2.97235 R30 2.94521 0.00212 0.00463 0.00000 0.00463 2.94983 R31 2.06348 0.00079 0.00140 0.00000 0.00140 2.06489 R32 2.05827 -0.00075 0.00070 0.00000 0.00070 2.05897 R33 2.87741 0.00216 0.00429 0.00000 0.00432 2.88173 R34 2.06389 0.00064 0.00114 0.00000 0.00114 2.06502 R35 2.07047 0.00038 0.00162 0.00000 0.00162 2.07210 R36 2.07306 0.00005 -0.00043 0.00000 -0.00043 2.07264 R37 2.07459 -0.00012 -0.00132 0.00000 -0.00132 2.07327 R38 2.05813 -0.00034 -0.00089 0.00000 -0.00089 2.05724 R39 2.07194 0.00028 0.00111 0.00000 0.00111 2.07305 R40 2.92877 -0.00016 -0.00186 0.00000 -0.00186 2.92691 R41 2.06970 -0.00038 -0.00106 0.00000 -0.00106 2.06864 R42 2.06967 0.00046 0.00103 0.00000 0.00103 2.07070 R43 2.05971 0.00086 0.00186 0.00000 0.00186 2.06157 R44 2.89763 -0.00057 -0.00220 0.00000 -0.00220 2.89543 R45 2.05470 0.00155 0.00280 0.00000 0.00280 2.05751 R46 2.07049 -0.00030 -0.00064 0.00000 -0.00064 2.06985 R47 2.06946 0.00011 -0.00010 0.00000 -0.00010 2.06936 R48 3.58322 0.00063 -0.00476 0.00000 -0.00463 3.57859 R49 3.54308 0.00020 0.01059 0.00000 0.01069 3.55376 R50 3.48267 0.00043 -0.00672 0.00000 -0.00675 3.47592 R51 3.45684 -0.00050 -0.00104 0.00000 -0.00112 3.45572 R52 2.87721 -0.00042 0.00220 0.00000 0.00208 2.87929 R53 2.06743 0.00033 0.00106 0.00000 0.00106 2.06849 R54 2.06629 -0.00030 0.00075 0.00000 0.00075 2.06705 R55 2.06576 -0.00017 0.00072 0.00000 0.00072 2.06648 R56 2.06649 0.00010 0.00104 0.00000 0.00104 2.06752 A1 1.86203 0.00174 0.01555 0.00000 0.01554 1.87758 A2 1.88106 -0.00067 -0.00840 0.00000 -0.00840 1.87266 A3 2.02227 -0.00331 -0.00975 0.00000 -0.00978 2.01249 A4 1.86584 -0.00073 -0.00760 0.00000 -0.00762 1.85822 A5 1.90514 0.00190 0.00325 0.00000 0.00325 1.90840 A6 1.92069 0.00121 0.00697 0.00000 0.00702 1.92771 A7 2.03073 -0.00038 0.00274 0.00000 0.00283 2.03356 A8 1.92708 -0.00093 0.00728 0.00000 0.00742 1.93451 A9 1.88554 -0.00057 -0.01572 0.00000 -0.01571 1.86984 A10 2.01674 0.00257 0.01291 0.00000 0.01296 2.02970 A11 1.78651 -0.00086 -0.01504 0.00000 -0.01501 1.77150 A12 1.78938 -0.00003 0.00165 0.00000 0.00158 1.79096 A13 1.95492 0.00266 0.02133 0.00000 0.02131 1.97623 A14 1.91262 -0.00167 -0.01582 0.00000 -0.01585 1.89678 A15 1.94447 -0.00092 0.00102 0.00000 0.00110 1.94557 A16 2.00106 -0.00210 -0.01017 0.00000 -0.01019 1.99088 A17 1.83309 -0.00089 -0.00235 0.00000 -0.00231 1.83078 A18 1.81129 0.00293 0.00551 0.00000 0.00549 1.81677 A19 2.17321 -0.00235 0.00119 0.00000 0.00131 2.17453 A20 2.05273 -0.00124 -0.00181 0.00000 -0.00166 2.05107 A21 2.05618 0.00344 -0.00245 0.00000 -0.00229 2.05389 A22 1.80645 0.00029 0.00146 0.00000 0.00148 1.80793 A23 2.03595 0.00210 0.01376 0.00000 0.01371 2.04966 A24 1.95682 -0.00096 -0.00825 0.00000 -0.00822 1.94860 A25 1.86254 0.00032 -0.00666 0.00000 -0.00664 1.85590 A26 1.87535 -0.00019 -0.00491 0.00000 -0.00491 1.87043 A27 1.91456 -0.00152 0.00282 0.00000 0.00284 1.91741 A28 2.19982 0.00368 -0.00227 0.00000 -0.00225 2.19758 A29 2.02293 -0.00198 0.00221 0.00000 0.00220 2.02513 A30 2.05377 -0.00170 0.00037 0.00000 0.00036 2.05413 A31 1.97883 -0.00034 0.00123 0.00000 0.00123 1.98007 A32 1.93400 -0.00040 -0.00049 0.00000 -0.00048 1.93352 A33 1.91238 -0.00022 -0.00533 0.00000 -0.00533 1.90705 A34 1.88745 0.00029 0.00242 0.00000 0.00242 1.88987 A35 1.87897 0.00024 0.00045 0.00000 0.00045 1.87942 A36 1.86816 0.00050 0.00185 0.00000 0.00185 1.87001 A37 1.96081 0.00051 0.00141 0.00000 0.00141 1.96221 A38 1.89462 -0.00094 0.00385 0.00000 0.00385 1.89847 A39 1.95208 0.00014 -0.00036 0.00000 -0.00035 1.95172 A40 1.87709 0.00049 0.00253 0.00000 0.00253 1.87961 A41 1.90345 -0.00010 -0.00485 0.00000 -0.00485 1.89861 A42 1.87217 -0.00010 -0.00260 0.00000 -0.00260 1.86958 A43 2.22151 0.00322 -0.00004 0.00000 -0.00006 2.22145 A44 2.16174 -0.00195 0.00275 0.00000 0.00276 2.16450 A45 1.86079 -0.00117 -0.00141 0.00000 -0.00140 1.85939 A46 1.94594 0.00365 0.00487 0.00000 0.00488 1.95082 A47 1.85714 0.00020 0.00168 0.00000 0.00167 1.85881 A48 1.99056 -0.00341 -0.00596 0.00000 -0.00596 1.98460 A49 1.96178 -0.00096 -0.00378 0.00000 -0.00379 1.95799 A50 1.79252 -0.00059 -0.00569 0.00000 -0.00569 1.78683 A51 1.91854 0.00102 0.00869 0.00000 0.00869 1.92723 A52 1.81052 -0.00059 -0.00050 0.00000 -0.00045 1.81007 A53 1.92506 -0.00045 -0.00802 0.00000 -0.00804 1.91701 A54 1.95028 0.00062 0.00571 0.00000 0.00572 1.95600 A55 1.94491 0.00121 0.00300 0.00000 0.00299 1.94790 A56 1.94350 -0.00035 0.00838 0.00000 0.00838 1.95188 A57 1.88970 -0.00041 -0.00822 0.00000 -0.00821 1.88148 A58 1.89375 -0.00121 0.00571 0.00000 0.00575 1.89949 A59 1.93340 0.00054 0.00140 0.00000 0.00142 1.93482 A60 1.91150 0.00012 -0.00140 0.00000 -0.00143 1.91007 A61 1.93764 0.00087 -0.00007 0.00000 -0.00009 1.93755 A62 1.90619 0.00019 -0.00039 0.00000 -0.00039 1.90580 A63 1.88118 -0.00049 -0.00544 0.00000 -0.00543 1.87575 A64 2.01995 0.00019 0.00872 0.00000 0.00881 2.02876 A65 1.89198 -0.00057 -0.00396 0.00000 -0.00401 1.88797 A66 1.86819 0.00013 -0.00276 0.00000 -0.00275 1.86544 A67 1.94307 0.00062 -0.00347 0.00000 -0.00348 1.93959 A68 1.88173 -0.00040 0.00199 0.00000 0.00196 1.88368 A69 1.84999 0.00000 -0.00126 0.00000 -0.00124 1.84874 A70 1.81406 -0.00007 -0.00104 0.00000 -0.00100 1.81306 A71 1.96699 -0.00031 -0.00799 0.00000 -0.00801 1.95898 A72 1.92009 -0.00022 0.00553 0.00000 0.00553 1.92562 A73 1.94663 0.00054 0.00464 0.00000 0.00466 1.95128 A74 1.94459 0.00020 0.00309 0.00000 0.00308 1.94767 A75 1.87267 -0.00014 -0.00394 0.00000 -0.00394 1.86873 A76 1.91807 -0.00084 -0.00579 0.00000 -0.00578 1.91229 A77 1.91800 0.00128 0.00857 0.00000 0.00856 1.92656 A78 1.98413 -0.00024 -0.00391 0.00000 -0.00390 1.98023 A79 1.88114 -0.00004 0.00191 0.00000 0.00190 1.88304 A80 1.87506 0.00034 0.00044 0.00000 0.00046 1.87552 A81 1.88418 -0.00050 -0.00108 0.00000 -0.00108 1.88309 A82 1.66875 0.00137 0.00447 0.00000 0.00449 1.67324 A83 1.96040 -0.00013 0.00081 0.00000 0.00079 1.96120 A84 2.04615 -0.00140 -0.01118 0.00000 -0.01118 2.03496 A85 1.93700 -0.00122 -0.00588 0.00000 -0.00588 1.93112 A86 1.99774 -0.00080 0.00116 0.00000 0.00115 1.99889 A87 1.85276 0.00191 0.00941 0.00000 0.00941 1.86217 A88 1.98277 0.00012 -0.00262 0.00000 -0.00262 1.98015 A89 1.92113 -0.00085 -0.00553 0.00000 -0.00553 1.91560 A90 1.92663 0.00050 0.00440 0.00000 0.00440 1.93102 A91 1.87671 0.00028 0.00305 0.00000 0.00305 1.87976 A92 1.87875 -0.00030 -0.00141 0.00000 -0.00141 1.87734 A93 1.87388 0.00027 0.00244 0.00000 0.00244 1.87632 A94 1.95271 -0.00139 -0.00260 0.00000 -0.00254 1.95016 A95 2.01521 0.00076 -0.00286 0.00000 -0.00295 2.01226 A96 1.86913 -0.00122 -0.00182 0.00000 -0.00193 1.86720 A97 1.89296 0.00058 -0.00271 0.00000 -0.00274 1.89021 A98 1.88200 0.00122 -0.00161 0.00000 -0.00165 1.88035 A99 1.84439 0.00017 0.01248 0.00000 0.01275 1.85714 A100 1.71971 -0.00067 -0.00443 0.00000 -0.00359 1.71612 A101 1.66884 0.00004 0.00331 0.00000 0.00394 1.67278 A102 1.90598 0.00078 -0.00537 0.00000 -0.00515 1.90083 A103 1.86878 0.00013 0.00500 0.00000 0.00490 1.87369 A104 1.90994 -0.00026 0.00757 0.00000 0.00753 1.91747 A105 1.94338 0.00013 0.00408 0.00000 0.00399 1.94737 A106 1.93024 -0.00067 -0.00554 0.00000 -0.00556 1.92468 A107 1.90433 -0.00008 -0.00526 0.00000 -0.00524 1.89909 A108 1.85717 -0.00001 0.00391 0.00000 0.00406 1.86123 A109 1.92368 0.00018 0.00329 0.00000 0.00325 1.92693 A110 1.87370 0.00011 0.00445 0.00000 0.00439 1.87810 A111 1.94806 -0.00010 -0.00672 0.00000 -0.00670 1.94136 A112 1.95334 0.00024 0.00005 0.00000 -0.00002 1.95332 A113 1.90599 -0.00039 -0.00429 0.00000 -0.00427 1.90173 D1 1.87667 0.00164 -0.00728 0.00000 -0.00728 1.86939 D2 -0.46665 -0.00085 -0.03797 0.00000 -0.03796 -0.50461 D3 -2.41054 -0.00005 -0.03512 0.00000 -0.03515 -2.44569 D4 -2.40789 0.00132 -0.01259 0.00000 -0.01256 -2.42045 D5 1.53197 -0.00117 -0.04327 0.00000 -0.04324 1.48873 D6 -0.41192 -0.00037 -0.04042 0.00000 -0.04042 -0.45234 D7 -0.24810 0.00003 -0.01677 0.00000 -0.01677 -0.26487 D8 -2.59142 -0.00246 -0.04745 0.00000 -0.04745 -2.63888 D9 1.74787 -0.00166 -0.04460 0.00000 -0.04464 1.70323 D10 1.66918 0.00176 0.00596 0.00000 0.00597 1.67514 D11 -1.34504 0.00185 0.00287 0.00000 0.00287 -1.34217 D12 -0.43246 0.00031 -0.01008 0.00000 -0.01008 -0.44253 D13 2.83651 0.00040 -0.01317 0.00000 -0.01317 2.82334 D14 -2.47500 -0.00062 -0.00683 0.00000 -0.00682 -2.48183 D15 0.79396 -0.00053 -0.00992 0.00000 -0.00991 0.78405 D16 -0.89941 -0.00073 0.00678 0.00000 0.00674 -0.89268 D17 1.34183 -0.00278 -0.00314 0.00000 -0.00313 1.33870 D18 -2.94695 -0.00073 -0.00517 0.00000 -0.00518 -2.95213 D19 1.40325 0.00022 0.03633 0.00000 0.03627 1.43952 D20 -2.63869 -0.00183 0.02641 0.00000 0.02640 -2.61229 D21 -0.64429 0.00021 0.02438 0.00000 0.02436 -0.61993 D22 -2.95070 0.00074 0.03447 0.00000 0.03445 -2.91626 D23 -0.70946 -0.00132 0.02454 0.00000 0.02457 -0.68488 D24 1.28494 0.00073 0.02251 0.00000 0.02253 1.30747 D25 3.09661 0.00034 0.01486 0.00000 0.01481 3.11142 D26 0.92033 0.00011 0.02308 0.00000 0.02313 0.94346 D27 -1.12792 0.00030 0.01036 0.00000 0.01021 -1.11771 D28 0.74635 -0.00068 -0.01081 0.00000 -0.01078 0.73557 D29 -1.42993 -0.00091 -0.00260 0.00000 -0.00246 -1.43239 D30 2.80500 -0.00073 -0.01531 0.00000 -0.01538 2.78962 D31 -1.18119 -0.00071 0.00071 0.00000 0.00071 -1.18048 D32 2.92572 -0.00095 0.00892 0.00000 0.00903 2.93475 D33 0.87747 -0.00076 -0.00379 0.00000 -0.00390 0.87357 D34 2.31402 0.00029 -0.02991 0.00000 -0.02994 2.28408 D35 -0.87827 -0.00311 -0.07386 0.00000 -0.07387 -0.95214 D36 0.12041 0.00204 -0.01771 0.00000 -0.01776 0.10265 D37 -3.07188 -0.00135 -0.06166 0.00000 -0.06169 -3.13357 D38 -1.85598 0.00009 -0.01797 0.00000 -0.01800 -1.87397 D39 1.23492 -0.00330 -0.06192 0.00000 -0.06193 1.17299 D40 -1.16649 -0.00021 0.02464 0.00000 0.02470 -1.14179 D41 2.99058 -0.00005 0.02096 0.00000 0.02102 3.01160 D42 0.93300 -0.00028 0.02226 0.00000 0.02232 0.95532 D43 1.04898 0.00034 0.03233 0.00000 0.03228 1.08126 D44 -1.07713 0.00050 0.02865 0.00000 0.02860 -1.04854 D45 -3.13472 0.00026 0.02995 0.00000 0.02990 -3.10482 D46 3.03818 0.00007 0.02805 0.00000 0.02803 3.06621 D47 0.91207 0.00023 0.02436 0.00000 0.02435 0.93642 D48 -1.14552 -0.00001 0.02566 0.00000 0.02565 -1.11986 D49 0.79022 -0.00005 -0.03242 0.00000 -0.03244 0.75778 D50 2.98702 0.00046 -0.03381 0.00000 -0.03381 2.95321 D51 -1.30759 0.00024 -0.03851 0.00000 -0.03853 -1.34612 D52 -1.32982 -0.00220 -0.05742 0.00000 -0.05744 -1.38726 D53 0.86698 -0.00170 -0.05881 0.00000 -0.05881 0.80816 D54 2.85555 -0.00191 -0.06351 0.00000 -0.06354 2.79202 D55 2.84677 -0.00078 -0.04743 0.00000 -0.04744 2.79934 D56 -1.23961 -0.00028 -0.04881 0.00000 -0.04881 -1.28842 D57 0.74897 -0.00049 -0.05351 0.00000 -0.05353 0.69543 D58 2.11934 -0.00044 0.02054 0.00000 0.02055 2.13988 D59 -2.12463 0.00127 0.02059 0.00000 0.02058 -2.10406 D60 0.10352 0.00007 0.02922 0.00000 0.02922 0.13275 D61 -0.97146 0.00309 0.06453 0.00000 0.06453 -0.90694 D62 1.06775 0.00479 0.06458 0.00000 0.06456 1.13231 D63 -2.98727 0.00359 0.07321 0.00000 0.07320 -2.91407 D64 -0.68627 0.00000 0.01279 0.00000 0.01275 -0.67352 D65 -2.83098 -0.00115 0.01337 0.00000 0.01335 -2.81762 D66 1.33408 -0.00046 0.00498 0.00000 0.00495 1.33903 D67 1.32182 0.00179 0.01774 0.00000 0.01772 1.33954 D68 -0.82289 0.00064 0.01833 0.00000 0.01833 -0.80456 D69 -2.94102 0.00132 0.00993 0.00000 0.00993 -2.93110 D70 -2.93491 0.00096 0.00977 0.00000 0.00976 -2.92514 D71 1.20357 -0.00019 0.01036 0.00000 0.01037 1.21394 D72 -0.91456 0.00049 0.00196 0.00000 0.00197 -0.91259 D73 0.10933 0.00040 -0.00392 0.00000 -0.00392 0.10541 D74 -2.69473 0.00023 -0.00921 0.00000 -0.00922 -2.70395 D75 3.12153 0.00030 -0.00067 0.00000 -0.00066 3.12087 D76 0.31748 0.00013 -0.00597 0.00000 -0.00596 0.31152 D77 1.09044 0.00060 -0.00664 0.00000 -0.00666 1.08379 D78 -1.04072 -0.00002 -0.01125 0.00000 -0.01126 -1.05198 D79 -3.11341 0.00018 -0.00454 0.00000 -0.00455 -3.11796 D80 -0.98311 0.00031 -0.01320 0.00000 -0.01320 -0.99631 D81 -3.11427 -0.00031 -0.01780 0.00000 -0.01781 -3.13208 D82 1.09622 -0.00011 -0.01109 0.00000 -0.01109 1.08513 D83 -3.04534 0.00095 -0.01223 0.00000 -0.01223 -3.05757 D84 1.10668 0.00033 -0.01684 0.00000 -0.01684 1.08984 D85 -0.96601 0.00053 -0.01013 0.00000 -0.01013 -0.97614 D86 -0.97362 0.00042 0.00476 0.00000 0.00476 -0.96886 D87 1.26911 0.00084 -0.00296 0.00000 -0.00309 1.26602 D88 -3.02457 0.00195 0.00943 0.00000 0.00958 -3.01500 D89 1.11020 -0.00012 0.01202 0.00000 0.01202 1.12222 D90 -2.93026 0.00029 0.00431 0.00000 0.00417 -2.92609 D91 -0.94075 0.00140 0.01670 0.00000 0.01683 -0.92392 D92 3.13508 -0.00004 0.00780 0.00000 0.00780 -3.14030 D93 -0.90537 0.00038 0.00008 0.00000 -0.00006 -0.90543 D94 1.08414 0.00149 0.01247 0.00000 0.01261 1.09674 D95 -2.37012 0.00028 -0.01951 0.00000 -0.01954 -2.38965 D96 -0.25976 0.00072 -0.01883 0.00000 -0.01884 -0.27861 D97 1.82926 0.00020 -0.02529 0.00000 -0.02531 1.80395 D98 0.48040 0.00014 -0.01433 0.00000 -0.01434 0.46605 D99 2.59075 0.00058 -0.01365 0.00000 -0.01365 2.57710 D100 -1.60341 0.00005 -0.02011 0.00000 -0.02011 -1.62352 D101 2.03275 -0.00023 0.00708 0.00000 0.00708 2.03983 D102 -2.23593 -0.00096 0.00297 0.00000 0.00297 -2.23296 D103 -0.08321 0.00043 0.00753 0.00000 0.00753 -0.07568 D104 -0.83028 -0.00117 0.00266 0.00000 0.00266 -0.82763 D105 1.18423 -0.00189 -0.00146 0.00000 -0.00145 1.18277 D106 -2.94624 -0.00051 0.00310 0.00000 0.00310 -2.94314 D107 1.52698 -0.00271 -0.02191 0.00000 -0.02190 1.50508 D108 -2.67158 -0.00184 -0.02257 0.00000 -0.02257 -2.69414 D109 -0.56862 -0.00225 -0.03463 0.00000 -0.03463 -0.60325 D110 -2.67256 -0.00057 -0.01897 0.00000 -0.01897 -2.69153 D111 -0.58793 0.00029 -0.01964 0.00000 -0.01964 -0.60757 D112 1.51502 -0.00012 -0.03170 0.00000 -0.03170 1.48333 D113 -0.61161 -0.00017 -0.01383 0.00000 -0.01384 -0.62544 D114 1.47303 0.00069 -0.01450 0.00000 -0.01450 1.45852 D115 -2.70721 0.00028 -0.02655 0.00000 -0.02656 -2.73377 D116 -1.23891 -0.00092 0.00862 0.00000 0.00862 -1.23029 D117 3.01069 -0.00105 0.00737 0.00000 0.00738 3.01807 D118 0.91414 -0.00207 -0.00132 0.00000 -0.00131 0.91283 D119 0.86930 0.00134 0.00775 0.00000 0.00774 0.87704 D120 -1.16429 0.00120 0.00651 0.00000 0.00650 -1.15778 D121 3.02235 0.00019 -0.00218 0.00000 -0.00219 3.02016 D122 2.96052 0.00038 0.00426 0.00000 0.00425 2.96477 D123 0.92694 0.00024 0.00301 0.00000 0.00302 0.92995 D124 -1.16961 -0.00077 -0.00568 0.00000 -0.00568 -1.17529 D125 0.09488 -0.00017 0.01668 0.00000 0.01668 0.11156 D126 -2.02908 -0.00004 0.02444 0.00000 0.02443 -2.00465 D127 2.16191 -0.00037 0.02417 0.00000 0.02417 2.18608 D128 -1.97612 0.00011 0.02499 0.00000 0.02498 -1.95115 D129 2.18310 0.00023 0.03275 0.00000 0.03273 2.21583 D130 0.09091 -0.00009 0.03247 0.00000 0.03247 0.12337 D131 2.19509 0.00003 0.02758 0.00000 0.02758 2.22266 D132 0.07112 0.00016 0.03534 0.00000 0.03533 0.10646 D133 -2.02107 -0.00017 0.03507 0.00000 0.03507 -1.98600 D134 -1.00932 -0.00059 0.02102 0.00000 0.02098 -0.98834 D135 3.10332 -0.00049 0.02242 0.00000 0.02239 3.12571 D136 1.08113 -0.00059 0.02466 0.00000 0.02464 1.10576 D137 1.11926 -0.00017 0.02653 0.00000 0.02652 1.14578 D138 -1.05129 -0.00007 0.02794 0.00000 0.02793 -1.02336 D139 -3.07348 -0.00018 0.03018 0.00000 0.03018 -3.04330 D140 -3.09199 -0.00013 0.01956 0.00000 0.01954 -3.07245 D141 1.02065 -0.00003 0.02096 0.00000 0.02095 1.04160 D142 -1.00154 -0.00013 0.02321 0.00000 0.02320 -0.97834 D143 1.31492 -0.00070 -0.01319 0.00000 -0.01321 1.30171 D144 -3.12335 0.00022 -0.01058 0.00000 -0.01058 -3.13393 D145 -0.94260 -0.00026 -0.00653 0.00000 -0.00653 -0.94913 D146 -2.90096 -0.00049 -0.00920 0.00000 -0.00921 -2.91018 D147 -1.05605 0.00043 -0.00659 0.00000 -0.00658 -1.06264 D148 1.12470 -0.00004 -0.00254 0.00000 -0.00253 1.12217 D149 -0.78718 -0.00037 -0.00705 0.00000 -0.00705 -0.79423 D150 1.05773 0.00055 -0.00443 0.00000 -0.00442 1.05331 D151 -3.04471 0.00008 -0.00038 0.00000 -0.00037 -3.04508 D152 0.99148 -0.00001 -0.02139 0.00000 -0.02139 0.97009 D153 3.09699 -0.00018 -0.02322 0.00000 -0.02323 3.07376 D154 -1.12066 -0.00007 -0.02096 0.00000 -0.02095 -1.14162 D155 -0.94223 -0.00028 -0.02049 0.00000 -0.02049 -0.96272 D156 1.16327 -0.00044 -0.02232 0.00000 -0.02233 1.14095 D157 -3.05438 -0.00033 -0.02005 0.00000 -0.02006 -3.07443 D158 -3.08507 0.00040 -0.02064 0.00000 -0.02063 -3.10569 D159 -0.97956 0.00023 -0.02247 0.00000 -0.02246 -1.00202 D160 1.08597 0.00034 -0.02020 0.00000 -0.02019 1.06578 D161 -2.21398 0.00030 0.07212 0.00000 0.07208 -2.14191 D162 1.86223 0.00110 0.08000 0.00000 0.08001 1.94224 D163 -0.15191 -0.00067 0.07684 0.00000 0.07679 -0.07512 D164 2.70573 0.00075 -0.06388 0.00000 -0.06384 2.64189 D165 -1.47321 -0.00091 -0.06882 0.00000 -0.06881 -1.54202 D166 0.54841 0.00042 -0.06651 0.00000 -0.06643 0.48198 D167 -0.41170 0.00072 -0.06220 0.00000 -0.06229 -0.47399 D168 -2.51795 0.00005 -0.06697 0.00000 -0.06704 -2.58499 D169 1.70344 0.00022 -0.06769 0.00000 -0.06768 1.63576 D170 -0.86057 0.00026 0.03088 0.00000 0.03076 -0.82981 D171 1.25437 0.00023 0.02702 0.00000 0.02700 1.28137 D172 -2.95464 -0.00008 0.02636 0.00000 0.02630 -2.92835 D173 0.84039 -0.00045 0.02540 0.00000 0.02547 0.86587 D174 -1.25888 -0.00060 0.02280 0.00000 0.02281 -1.23607 D175 2.88207 -0.00020 0.03318 0.00000 0.03322 2.91529 D176 2.90041 0.00028 0.03061 0.00000 0.03067 2.93108 D177 0.80114 0.00013 0.02802 0.00000 0.02800 0.82914 D178 -1.34110 0.00053 0.03839 0.00000 0.03841 -1.30268 D179 -1.26237 -0.00020 0.02289 0.00000 0.02291 -1.23946 D180 2.92155 -0.00035 0.02030 0.00000 0.02024 2.94179 D181 0.77931 0.00005 0.03067 0.00000 0.03065 0.80996 Item Value Threshold Converged? Maximum Force 0.005026 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.219642 0.001800 NO RMS Displacement 0.043806 0.001200 NO Predicted change in Energy=-4.322345D-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 6 0 0.196295 -0.777254 1.440756 2 6 0 0.906028 0.550744 0.954770 3 1 0 0.478681 -1.572881 0.750948 4 1 0 0.627379 -1.040054 2.409968 5 6 0 -0.027939 1.649274 0.276823 6 6 0 -0.915792 1.079950 -0.860073 7 6 0 -2.434392 1.318273 -0.987984 8 6 0 -1.301289 -0.707817 1.533939 9 6 0 -0.815836 2.380158 1.384827 10 6 0 2.941796 1.501704 -0.311134 11 8 0 -0.355785 0.479769 -1.768459 12 6 0 -2.166776 -1.111295 0.593947 13 1 0 -2.540658 1.775799 -1.977884 14 6 0 -3.367008 0.056902 -0.982507 15 6 0 -2.741422 -1.123786 -1.766734 16 6 0 2.028457 2.329453 -1.211846 17 6 0 0.818808 2.783809 -0.402049 18 1 0 1.719781 1.753422 -2.087651 19 1 0 2.572537 3.210557 -1.572345 20 1 0 0.143296 3.397152 -1.010692 21 1 0 1.177305 3.438363 0.402143 22 6 0 -1.844675 -1.837853 -0.707196 23 1 0 -4.325154 0.376126 -1.409487 24 6 0 -4.647021 -1.688168 0.398487 25 1 0 -3.530582 -1.783202 -2.136022 26 1 0 -2.162391 -0.784175 -2.624949 27 1 0 -0.788456 -1.775435 -0.963434 28 1 0 -2.092584 -2.902955 -0.620413 29 6 0 -3.582609 -0.564038 0.446466 30 6 0 -4.045937 0.435696 1.511116 31 1 0 -4.788647 -2.102011 1.401977 32 1 0 -5.609534 -1.288218 0.060385 33 1 0 -4.376952 -2.514112 -0.261077 34 1 0 -3.388403 1.297687 1.611496 35 1 0 -5.045564 0.806716 1.260504 36 1 0 -4.110077 -0.046991 2.491961 37 1 0 -2.790008 2.044572 -0.258237 38 6 0 2.254212 0.224761 0.208814 39 1 0 1.250675 1.080304 1.852344 40 1 0 3.222527 2.107782 0.559985 41 1 0 3.867928 1.220684 -0.819593 42 16 0 2.108042 -0.999321 -1.228678 43 16 0 3.400953 -0.570682 1.469290 44 6 0 3.307282 -2.258587 -0.629197 45 6 0 4.337278 -1.574937 0.261455 46 1 0 3.773733 -2.710687 -1.510203 47 1 0 2.780251 -3.037348 -0.070413 48 1 0 5.007835 -0.939821 -0.324039 49 1 0 4.934429 -2.298248 0.824709 50 1 0 -1.701473 -0.182724 2.396736 51 1 0 -1.516958 1.739872 1.910206 52 1 0 -1.369240 3.229300 0.972123 53 1 0 -0.114073 2.780481 2.122740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4290988 0.1737469 0.1597751 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 2567.0087127685 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 = 2566.9268407997 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= 1.47D-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= 0.999954 0.009490 0.000979 -0.000093 Ang= 1.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 -0.016110 -0.001791 0.000030 Ang= -1.86 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= 25772283. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2906. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 2915 1469. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1728 1681. Error on total polarization charges = 0.01153 SCF Done: E(RB3LYP) = -1651.88385317 A.U. after 8 cycles NFock= 8 Conv=0.64D-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 6 -0.000151470 -0.001557751 0.000168259 2 6 -0.000002289 -0.001465149 0.000686808 3 1 0.000883792 -0.000692938 0.000201607 4 1 0.000002848 0.000384238 -0.000087065 5 6 -0.001292234 -0.001903341 -0.000067604 6 6 0.002367930 0.007220404 0.003031237 7 6 -0.000123547 -0.000790208 -0.001939206 8 6 0.000670813 -0.000140249 -0.000809964 9 6 0.000013667 -0.000039740 0.000179734 10 6 -0.000018927 0.000543926 0.000314064 11 8 0.000982500 -0.003895931 -0.002508965 12 6 0.000550620 -0.000219164 0.001958793 13 1 -0.000697456 -0.000140846 0.000030858 14 6 0.001133729 0.000211792 -0.000538712 15 6 -0.000486242 0.000634717 -0.000026932 16 6 -0.000369966 0.000453642 -0.000045819 17 6 0.000106886 0.000127391 -0.000363051 18 1 0.000053921 -0.000011532 0.000545315 19 1 -0.000035290 -0.000209953 0.000401094 20 1 0.000049067 -0.000309103 -0.000108206 21 1 0.000016042 -0.000209963 -0.000263565 22 6 0.000186456 -0.000368768 -0.001048077 23 1 -0.000106163 0.000170512 0.000145353 24 6 -0.000029425 -0.000158335 -0.000143178 25 1 0.000199433 0.000041991 0.000214879 26 1 -0.000007303 0.000324351 -0.000204700 27 1 0.000550692 -0.000371696 -0.000154420 28 1 -0.000703879 0.000266463 -0.000206528 29 6 0.000046997 0.000163705 -0.000454502 30 6 -0.000192576 -0.000531445 0.000337247 31 1 0.000014877 0.000051142 0.000164087 32 1 -0.000038581 0.000024705 0.000029155 33 1 -0.000140282 0.000131029 0.000269361 34 1 -0.000411446 0.000002785 -0.000076130 35 1 -0.000065407 0.000026766 -0.000183342 36 1 0.000068893 0.000093297 0.000001769 37 1 -0.000446479 -0.000310635 -0.000058048 38 6 0.000290683 0.001254636 0.000431698 39 1 0.000318085 0.000599903 0.000060002 40 1 -0.000072727 -0.000334287 -0.000344264 41 1 -0.000327617 -0.000634220 -0.000452700 42 16 -0.001284413 0.001844723 0.001247230 43 16 -0.001240667 -0.000306975 0.000833870 44 6 0.000796998 0.000666908 -0.000888036 45 6 -0.000158412 -0.000532831 0.000628956 46 1 0.000018814 -0.000113326 -0.000274227 47 1 -0.000318171 -0.000420180 0.000068882 48 1 0.000136984 0.000301483 -0.000167246 49 1 -0.000224127 0.000006105 -0.000051203 50 1 -0.000081666 -0.000062347 -0.000499814 51 1 0.000035906 -0.000068048 -0.000011395 52 1 -0.000201344 -0.000035748 0.000080473 53 1 -0.000268527 0.000288098 -0.000053829 ------------------------------------------------------------------- Cartesian Forces: Max 0.007220404 RMS 0.000922096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003639506 RMS 0.000549606 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 2 4 5 3 6 ITU= 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00230 0.00253 0.00280 0.00346 Eigenvalues --- 0.00411 0.00443 0.00503 0.00735 0.00914 Eigenvalues --- 0.00976 0.01243 0.01400 0.01563 0.01729 Eigenvalues --- 0.02065 0.02306 0.02586 0.02829 0.03122 Eigenvalues --- 0.03473 0.03700 0.03966 0.03978 0.04062 Eigenvalues --- 0.04132 0.04260 0.04389 0.04558 0.04759 Eigenvalues --- 0.04808 0.04846 0.04936 0.04965 0.05069 Eigenvalues --- 0.05141 0.05177 0.05200 0.05214 0.05461 Eigenvalues --- 0.05561 0.05601 0.05621 0.05646 0.05681 Eigenvalues --- 0.05828 0.05852 0.05917 0.06195 0.06354 Eigenvalues --- 0.06658 0.06805 0.06871 0.07578 0.07729 Eigenvalues --- 0.07783 0.07831 0.08153 0.08246 0.08845 Eigenvalues --- 0.08913 0.09248 0.09420 0.09657 0.09724 Eigenvalues --- 0.09960 0.10096 0.10388 0.10586 0.10854 Eigenvalues --- 0.11018 0.11136 0.11301 0.11969 0.12540 Eigenvalues --- 0.12845 0.13719 0.14784 0.15775 0.15856 Eigenvalues --- 0.15929 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16030 0.16319 0.17239 Eigenvalues --- 0.18709 0.18976 0.20017 0.20500 0.20660 Eigenvalues --- 0.21426 0.21656 0.22175 0.23390 0.24265 Eigenvalues --- 0.24767 0.25056 0.25286 0.25361 0.25466 Eigenvalues --- 0.26217 0.26433 0.27024 0.27109 0.27498 Eigenvalues --- 0.27762 0.27944 0.28368 0.28769 0.29267 Eigenvalues --- 0.29289 0.29482 0.30028 0.30581 0.31386 Eigenvalues --- 0.33206 0.33354 0.33598 0.33713 0.33752 Eigenvalues --- 0.33783 0.33830 0.33860 0.33965 0.33977 Eigenvalues --- 0.34017 0.34028 0.34051 0.34073 0.34077 Eigenvalues --- 0.34109 0.34115 0.34165 0.34204 0.34223 Eigenvalues --- 0.34329 0.34346 0.34362 0.34433 0.34464 Eigenvalues --- 0.34729 0.34984 0.35161 0.35267 0.36150 Eigenvalues --- 0.36818 0.53908 0.87770 RFO step: Lambda=-1.15436195D-03 EMin= 2.17351066D-03 Quartic linear search produced a step of 0.02769. Iteration 1 RMS(Cart)= 0.03706673 RMS(Int)= 0.00050745 Iteration 2 RMS(Cart)= 0.00088294 RMS(Int)= 0.00010476 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00010476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99000 -0.00201 0.00020 -0.00045 -0.00025 2.98975 R2 2.06023 0.00090 0.00001 0.00194 0.00195 2.06219 R3 2.06514 0.00036 -0.00002 0.00026 0.00024 2.06538 R4 2.83853 -0.00118 -0.00010 -0.00664 -0.00674 2.83179 R5 3.01094 -0.00082 0.00006 -0.00262 -0.00261 3.00833 R6 2.97613 -0.00364 0.00001 -0.00692 -0.00689 2.96924 R7 2.07427 0.00026 0.00002 0.00110 0.00112 2.07539 R8 2.93056 -0.00302 -0.00006 -0.00760 -0.00767 2.92289 R9 2.91695 0.00029 0.00005 0.00182 0.00187 2.91882 R10 2.96694 -0.00002 0.00007 0.00263 0.00265 2.96960 R11 2.91490 0.00016 0.00003 0.00181 0.00183 2.91674 R12 2.31365 0.00154 0.00009 0.00486 0.00495 2.31860 R13 2.07054 0.00030 0.00000 0.00034 0.00033 2.07088 R14 2.96444 0.00006 0.00014 0.00504 0.00520 2.96963 R15 2.05842 0.00019 0.00000 0.00046 0.00047 2.05888 R16 2.53212 -0.00005 0.00002 0.00082 0.00085 2.53298 R17 2.05302 0.00029 -0.00001 0.00078 0.00077 2.05379 R18 2.05065 -0.00007 -0.00008 -0.00101 -0.00109 2.04955 R19 2.06804 0.00016 0.00002 0.00094 0.00096 2.06900 R20 2.06771 0.00005 0.00001 0.00033 0.00034 2.06805 R21 2.88494 0.00013 -0.00003 -0.00027 -0.00027 2.88466 R22 2.91147 0.00072 0.00005 0.00434 0.00444 2.91591 R23 2.07439 0.00015 0.00000 0.00056 0.00057 2.07495 R24 2.06597 -0.00002 0.00001 0.00019 0.00020 2.06617 R25 2.88120 -0.00096 0.00000 -0.00219 -0.00216 2.87904 R26 2.88196 0.00018 0.00003 0.00101 0.00101 2.88297 R27 2.92779 -0.00029 0.00004 -0.00010 -0.00006 2.92774 R28 2.07204 0.00008 -0.00001 -0.00018 -0.00020 2.07184 R29 2.97235 -0.00046 0.00009 0.00143 0.00147 2.97381 R30 2.94983 -0.00035 -0.00007 -0.00478 -0.00479 2.94505 R31 2.06489 0.00013 -0.00002 -0.00035 -0.00037 2.06452 R32 2.05897 -0.00027 -0.00001 -0.00084 -0.00085 2.05813 R33 2.88173 0.00014 -0.00006 -0.00149 -0.00157 2.88016 R34 2.06502 0.00049 -0.00002 -0.00056 -0.00057 2.06445 R35 2.07210 -0.00015 -0.00002 -0.00092 -0.00094 2.07116 R36 2.07264 0.00015 0.00001 0.00049 0.00049 2.07313 R37 2.07327 0.00016 0.00002 0.00114 0.00116 2.07443 R38 2.05724 0.00067 0.00001 0.00147 0.00148 2.05872 R39 2.07305 -0.00021 -0.00002 -0.00109 -0.00111 2.07194 R40 2.92691 0.00036 0.00003 0.00196 0.00199 2.92890 R41 2.06864 0.00005 0.00002 0.00066 0.00067 2.06931 R42 2.07070 0.00003 -0.00002 -0.00040 -0.00042 2.07028 R43 2.06157 0.00008 -0.00003 -0.00070 -0.00073 2.06085 R44 2.89543 0.00013 0.00003 0.00138 0.00141 2.89684 R45 2.05751 0.00000 -0.00004 -0.00060 -0.00064 2.05686 R46 2.06985 0.00002 0.00001 0.00032 0.00033 2.07018 R47 2.06936 0.00010 0.00000 0.00031 0.00031 2.06967 R48 3.57859 -0.00021 0.00008 0.00123 0.00118 3.57977 R49 3.55376 -0.00114 -0.00016 -0.01093 -0.01117 3.54260 R50 3.47592 0.00015 0.00010 0.00409 0.00422 3.48014 R51 3.45572 -0.00035 0.00001 -0.00112 -0.00102 3.45470 R52 2.87929 -0.00073 -0.00004 -0.00266 -0.00258 2.87671 R53 2.06849 -0.00005 -0.00002 -0.00068 -0.00070 2.06779 R54 2.06705 -0.00026 -0.00001 -0.00095 -0.00096 2.06609 R55 2.06648 -0.00012 -0.00001 -0.00070 -0.00071 2.06577 R56 2.06752 -0.00017 -0.00002 -0.00094 -0.00096 2.06656 A1 1.87758 -0.00044 -0.00024 -0.00413 -0.00437 1.87321 A2 1.87266 0.00037 0.00013 0.00341 0.00363 1.87629 A3 2.01249 -0.00059 0.00015 -0.00456 -0.00460 2.00789 A4 1.85822 -0.00001 0.00012 0.00549 0.00559 1.86381 A5 1.90840 0.00079 -0.00005 0.00686 0.00690 1.91530 A6 1.92771 -0.00009 -0.00011 -0.00629 -0.00638 1.92133 A7 2.03356 0.00108 -0.00004 -0.00314 -0.00331 2.03026 A8 1.93451 -0.00249 -0.00011 -0.00328 -0.00334 1.93116 A9 1.86984 0.00028 0.00024 0.00143 0.00171 1.87154 A10 2.02970 0.00101 -0.00020 -0.00217 -0.00241 2.02729 A11 1.77150 -0.00035 0.00023 0.01024 0.01053 1.78203 A12 1.79096 0.00066 -0.00003 -0.00070 -0.00075 1.79021 A13 1.97623 -0.00054 -0.00033 -0.01386 -0.01430 1.96192 A14 1.89678 -0.00002 0.00024 0.00637 0.00668 1.90346 A15 1.94557 0.00033 -0.00001 -0.00215 -0.00227 1.94329 A16 1.99088 0.00046 0.00015 -0.00134 -0.00119 1.98968 A17 1.83078 -0.00075 0.00004 0.00352 0.00362 1.83440 A18 1.81677 0.00061 -0.00008 0.00912 0.00899 1.82577 A19 2.17453 -0.00046 -0.00001 -0.01059 -0.01108 2.16345 A20 2.05107 -0.00152 0.00003 0.00023 -0.00047 2.05060 A21 2.05389 0.00183 0.00004 0.00494 0.00421 2.05810 A22 1.80793 0.00041 -0.00002 0.00407 0.00407 1.81200 A23 2.04966 -0.00093 -0.00021 -0.00533 -0.00575 2.04391 A24 1.94860 0.00065 0.00013 0.00239 0.00260 1.95120 A25 1.85590 0.00016 0.00010 0.00589 0.00610 1.86200 A26 1.87043 -0.00036 0.00008 -0.00077 -0.00071 1.86972 A27 1.91741 0.00008 -0.00004 -0.00500 -0.00504 1.91237 A28 2.19758 -0.00054 0.00004 -0.00059 -0.00046 2.19712 A29 2.02513 0.00001 -0.00003 -0.00237 -0.00249 2.02264 A30 2.05413 0.00052 -0.00001 0.00164 0.00154 2.05568 A31 1.98007 -0.00019 -0.00002 -0.00310 -0.00312 1.97695 A32 1.93352 -0.00002 0.00001 0.00020 0.00020 1.93372 A33 1.90705 0.00058 0.00008 0.00643 0.00651 1.91356 A34 1.88987 -0.00003 -0.00004 -0.00249 -0.00253 1.88734 A35 1.87942 -0.00022 -0.00001 -0.00126 -0.00126 1.87816 A36 1.87001 -0.00013 -0.00003 0.00029 0.00025 1.87026 A37 1.96221 -0.00031 -0.00002 0.00040 0.00033 1.96254 A38 1.89847 -0.00037 -0.00006 -0.00476 -0.00480 1.89367 A39 1.95172 -0.00018 0.00001 -0.00420 -0.00420 1.94753 A40 1.87961 0.00057 -0.00004 0.00054 0.00052 1.88013 A41 1.89861 0.00043 0.00007 0.00831 0.00838 1.90699 A42 1.86958 -0.00010 0.00004 -0.00022 -0.00022 1.86936 A43 2.22145 -0.00048 0.00000 -0.00176 -0.00165 2.21980 A44 2.16450 0.00012 -0.00004 -0.00440 -0.00460 2.15991 A45 1.85939 0.00031 0.00002 0.00387 0.00389 1.86328 A46 1.95082 -0.00001 -0.00007 0.00206 0.00197 1.95279 A47 1.85881 -0.00002 -0.00003 -0.00089 -0.00088 1.85793 A48 1.98460 0.00031 0.00009 0.00150 0.00153 1.98612 A49 1.95799 0.00012 0.00006 -0.00033 -0.00025 1.95775 A50 1.78683 -0.00012 0.00009 0.00501 0.00509 1.79192 A51 1.92723 -0.00028 -0.00013 -0.00740 -0.00753 1.91970 A52 1.81007 0.00017 0.00001 0.00171 0.00167 1.81174 A53 1.91701 0.00011 0.00012 0.00605 0.00620 1.92321 A54 1.95600 -0.00010 -0.00009 -0.00347 -0.00355 1.95245 A55 1.94790 -0.00011 -0.00005 -0.00320 -0.00324 1.94466 A56 1.95188 -0.00017 -0.00013 -0.00519 -0.00532 1.94657 A57 1.88148 0.00009 0.00013 0.00400 0.00412 1.88560 A58 1.89949 0.00038 -0.00009 -0.00001 -0.00013 1.89936 A59 1.93482 -0.00023 -0.00002 -0.00309 -0.00314 1.93168 A60 1.91007 0.00002 0.00002 0.00168 0.00174 1.91181 A61 1.93755 0.00004 0.00000 -0.00163 -0.00161 1.93595 A62 1.90580 -0.00023 0.00001 0.00172 0.00172 1.90751 A63 1.87575 0.00001 0.00008 0.00147 0.00155 1.87730 A64 2.02876 -0.00140 -0.00013 -0.01053 -0.01075 2.01800 A65 1.88797 0.00056 0.00006 0.00351 0.00361 1.89158 A66 1.86544 0.00069 0.00004 0.00593 0.00597 1.87141 A67 1.93959 0.00005 0.00005 -0.00023 -0.00016 1.93943 A68 1.88368 0.00045 -0.00003 0.00130 0.00131 1.88500 A69 1.84874 -0.00025 0.00002 0.00122 0.00120 1.84995 A70 1.81306 -0.00016 0.00002 0.00064 0.00062 1.81368 A71 1.95898 0.00026 0.00012 0.00816 0.00830 1.96729 A72 1.92562 -0.00029 -0.00008 -0.00769 -0.00779 1.91783 A73 1.95128 0.00007 -0.00007 -0.00090 -0.00100 1.95028 A74 1.94767 -0.00009 -0.00005 -0.00452 -0.00456 1.94311 A75 1.86873 0.00019 0.00006 0.00392 0.00399 1.87272 A76 1.91229 0.00014 0.00009 0.00363 0.00371 1.91600 A77 1.92656 -0.00006 -0.00013 -0.00465 -0.00477 1.92179 A78 1.98023 0.00042 0.00006 0.00427 0.00432 1.98455 A79 1.88304 -0.00007 -0.00003 -0.00149 -0.00152 1.88152 A80 1.87552 -0.00027 -0.00001 -0.00149 -0.00151 1.87401 A81 1.88309 -0.00018 0.00002 -0.00050 -0.00047 1.88262 A82 1.67324 -0.00018 -0.00007 -0.00104 -0.00112 1.67211 A83 1.96120 -0.00005 -0.00001 0.00080 0.00082 1.96202 A84 2.03496 0.00050 0.00017 0.00589 0.00605 2.04102 A85 1.93112 0.00020 0.00009 0.00299 0.00309 1.93421 A86 1.99889 -0.00020 -0.00002 -0.00392 -0.00394 1.99495 A87 1.86217 -0.00024 -0.00014 -0.00417 -0.00432 1.85785 A88 1.98015 0.00044 0.00004 0.00224 0.00228 1.98243 A89 1.91560 0.00015 0.00008 0.00387 0.00395 1.91955 A90 1.93102 -0.00015 -0.00007 -0.00255 -0.00262 1.92841 A91 1.87976 -0.00036 -0.00005 -0.00287 -0.00293 1.87684 A92 1.87734 -0.00009 0.00002 0.00007 0.00009 1.87743 A93 1.87632 -0.00002 -0.00004 -0.00100 -0.00103 1.87529 A94 1.95016 -0.00016 0.00004 -0.00076 -0.00079 1.94937 A95 2.01226 -0.00126 0.00004 -0.00215 -0.00203 2.01023 A96 1.86720 -0.00023 0.00002 -0.00502 -0.00489 1.86231 A97 1.89021 0.00117 0.00004 0.00856 0.00865 1.89886 A98 1.88035 0.00057 0.00002 0.00599 0.00611 1.88646 A99 1.85714 0.00000 -0.00018 -0.00661 -0.00713 1.85001 A100 1.71612 -0.00043 0.00009 0.00244 0.00160 1.71771 A101 1.67278 0.00019 -0.00003 -0.00263 -0.00331 1.66946 A102 1.90083 0.00046 0.00009 0.00607 0.00584 1.90667 A103 1.87369 -0.00003 -0.00008 -0.00195 -0.00190 1.87179 A104 1.91747 -0.00053 -0.00012 -0.00820 -0.00825 1.90922 A105 1.94737 -0.00010 -0.00006 -0.00359 -0.00356 1.94381 A106 1.92468 0.00008 0.00008 0.00448 0.00462 1.92931 A107 1.89909 0.00009 0.00008 0.00281 0.00285 1.90194 A108 1.86123 -0.00052 -0.00006 -0.00111 -0.00132 1.85991 A109 1.92693 0.00000 -0.00005 -0.00282 -0.00285 1.92408 A110 1.87810 0.00012 -0.00007 -0.00252 -0.00252 1.87557 A111 1.94136 0.00063 0.00010 0.00619 0.00625 1.94762 A112 1.95332 -0.00008 0.00000 -0.00113 -0.00104 1.95229 A113 1.90173 -0.00016 0.00007 0.00098 0.00102 1.90275 D1 1.86939 -0.00007 0.00011 -0.00207 -0.00202 1.86738 D2 -0.50461 0.00000 0.00058 0.00828 0.00884 -0.49577 D3 -2.44569 0.00027 0.00054 0.00992 0.01042 -2.43527 D4 -2.42045 -0.00012 0.00019 0.00394 0.00409 -2.41636 D5 1.48873 -0.00005 0.00066 0.01428 0.01495 1.50368 D6 -0.45234 0.00022 0.00062 0.01592 0.01652 -0.43582 D7 -0.26487 -0.00036 0.00026 -0.00474 -0.00455 -0.26942 D8 -2.63888 -0.00029 0.00073 0.00560 0.00631 -2.63257 D9 1.70323 -0.00002 0.00068 0.00724 0.00788 1.71112 D10 1.67514 -0.00017 -0.00009 0.01465 0.01443 1.68957 D11 -1.34217 -0.00007 -0.00004 0.02743 0.02729 -1.31488 D12 -0.44253 0.00021 0.00015 0.01798 0.01808 -0.42445 D13 2.82334 0.00031 0.00020 0.03075 0.03095 2.85429 D14 -2.48183 -0.00019 0.00010 0.01088 0.01091 -2.47092 D15 0.78405 -0.00009 0.00015 0.02365 0.02378 0.80782 D16 -0.89268 0.00005 -0.00011 -0.01838 -0.01843 -0.91111 D17 1.33870 0.00023 0.00005 -0.02558 -0.02551 1.31319 D18 -2.95213 0.00113 0.00008 -0.01204 -0.01198 -2.96411 D19 1.43952 -0.00155 -0.00056 -0.02981 -0.03033 1.40919 D20 -2.61229 -0.00137 -0.00040 -0.03701 -0.03741 -2.64970 D21 -0.61993 -0.00046 -0.00037 -0.02348 -0.02388 -0.64381 D22 -2.91626 -0.00057 -0.00053 -0.02533 -0.02584 -2.94209 D23 -0.68488 -0.00039 -0.00037 -0.03253 -0.03292 -0.71780 D24 1.30747 0.00052 -0.00034 -0.01900 -0.01938 1.28809 D25 3.11142 -0.00023 -0.00023 -0.00381 -0.00413 3.10730 D26 0.94346 -0.00068 -0.00035 -0.01315 -0.01366 0.92980 D27 -1.11771 0.00024 -0.00016 -0.00005 -0.00016 -1.11787 D28 0.73557 -0.00020 0.00017 0.00697 0.00713 0.74271 D29 -1.43239 -0.00065 0.00004 -0.00237 -0.00240 -1.43479 D30 2.78962 0.00026 0.00023 0.01073 0.01110 2.80072 D31 -1.18048 -0.00060 -0.00001 -0.00390 -0.00394 -1.18442 D32 2.93475 -0.00106 -0.00013 -0.01323 -0.01347 2.92127 D33 0.87357 -0.00014 0.00006 -0.00013 0.00003 0.87360 D34 2.28408 0.00042 0.00046 0.02972 0.03015 2.31424 D35 -0.95214 -0.00152 0.00113 -0.03922 -0.03794 -0.99009 D36 0.10265 0.00052 0.00027 0.03378 0.03395 0.13660 D37 -3.13357 -0.00141 0.00094 -0.03516 -0.03415 3.11546 D38 -1.87397 0.00002 0.00027 0.02140 0.02156 -1.85241 D39 1.17299 -0.00192 0.00095 -0.04754 -0.04654 1.12645 D40 -1.14179 0.00030 -0.00037 -0.01001 -0.01035 -1.15214 D41 3.01160 0.00049 -0.00032 -0.00469 -0.00497 3.00663 D42 0.95532 0.00030 -0.00034 -0.00911 -0.00942 0.94590 D43 1.08126 -0.00009 -0.00050 -0.02434 -0.02490 1.05636 D44 -1.04854 0.00010 -0.00044 -0.01902 -0.01952 -1.06806 D45 -3.10482 -0.00009 -0.00046 -0.02344 -0.02397 -3.12879 D46 3.06621 -0.00039 -0.00043 -0.01532 -0.01573 3.05049 D47 0.93642 -0.00021 -0.00037 -0.01000 -0.01035 0.92607 D48 -1.11986 -0.00039 -0.00039 -0.01442 -0.01479 -1.13466 D49 0.75778 -0.00009 0.00050 0.02543 0.02585 0.78363 D50 2.95321 -0.00061 0.00052 0.02008 0.02053 2.97374 D51 -1.34612 -0.00029 0.00059 0.02607 0.02663 -1.31949 D52 -1.38726 0.00085 0.00088 0.04127 0.04221 -1.34506 D53 0.80816 0.00033 0.00090 0.03592 0.03689 0.84505 D54 2.79202 0.00065 0.00097 0.04192 0.04298 2.83500 D55 2.79934 0.00039 0.00072 0.03708 0.03778 2.83712 D56 -1.28842 -0.00013 0.00075 0.03174 0.03246 -1.25596 D57 0.69543 0.00019 0.00082 0.03773 0.03856 0.73399 D58 2.13988 -0.00078 -0.00031 0.00658 0.00634 2.14622 D59 -2.10406 -0.00078 -0.00032 0.01395 0.01372 -2.09034 D60 0.13275 -0.00087 -0.00045 0.00416 0.00373 0.13648 D61 -0.90694 0.00133 -0.00099 0.07586 0.07494 -0.83199 D62 1.13231 0.00132 -0.00099 0.08323 0.08232 1.21463 D63 -2.91407 0.00123 -0.00112 0.07344 0.07234 -2.84173 D64 -0.67352 0.00023 -0.00020 -0.01731 -0.01742 -0.69094 D65 -2.81762 0.00010 -0.00021 -0.01757 -0.01773 -2.83535 D66 1.33903 0.00027 -0.00008 -0.00858 -0.00860 1.33042 D67 1.33954 0.00033 -0.00027 -0.01101 -0.01124 1.32830 D68 -0.80456 0.00020 -0.00028 -0.01126 -0.01154 -0.81611 D69 -2.93110 0.00037 -0.00015 -0.00227 -0.00242 -2.93352 D70 -2.92514 0.00003 -0.00015 -0.01121 -0.01130 -2.93645 D71 1.21394 -0.00009 -0.00016 -0.01147 -0.01161 1.20233 D72 -0.91259 0.00008 -0.00003 -0.00248 -0.00249 -0.91508 D73 0.10541 -0.00020 0.00006 0.00794 0.00801 0.11342 D74 -2.70395 -0.00003 0.00014 0.01711 0.01727 -2.68667 D75 3.12087 -0.00033 0.00001 -0.00528 -0.00534 3.11553 D76 0.31152 -0.00016 0.00009 0.00389 0.00393 0.31544 D77 1.08379 0.00028 0.00010 0.00004 0.00017 1.08396 D78 -1.05198 0.00013 0.00017 0.00408 0.00428 -1.04770 D79 -3.11796 0.00024 0.00007 0.00310 0.00320 -3.11476 D80 -0.99631 0.00002 0.00020 0.00228 0.00249 -0.99382 D81 -3.13208 -0.00014 0.00027 0.00632 0.00660 -3.12547 D82 1.08513 -0.00003 0.00017 0.00534 0.00552 1.09065 D83 -3.05757 0.00048 0.00019 0.00809 0.00827 -3.04931 D84 1.08984 0.00032 0.00026 0.01213 0.01238 1.10222 D85 -0.97614 0.00044 0.00015 0.01115 0.01130 -0.96484 D86 -0.96886 0.00054 -0.00007 0.00568 0.00561 -0.96325 D87 1.26602 -0.00033 0.00004 0.00888 0.00903 1.27505 D88 -3.01500 0.00055 -0.00014 0.00854 0.00826 -3.00674 D89 1.12222 0.00027 -0.00018 0.00038 0.00020 1.12242 D90 -2.92609 -0.00060 -0.00007 0.00358 0.00363 -2.92246 D91 -0.92392 0.00028 -0.00025 0.00324 0.00285 -0.92106 D92 -3.14030 0.00067 -0.00012 0.00471 0.00461 -3.13570 D93 -0.90543 -0.00019 -0.00001 0.00791 0.00803 -0.89739 D94 1.09674 0.00069 -0.00019 0.00758 0.00726 1.10400 D95 -2.38965 -0.00009 0.00030 0.01130 0.01167 -2.37798 D96 -0.27861 0.00003 0.00029 0.01497 0.01532 -0.26329 D97 1.80395 0.00024 0.00039 0.02006 0.02049 1.82445 D98 0.46605 -0.00025 0.00022 0.00227 0.00249 0.46855 D99 2.57710 -0.00012 0.00021 0.00595 0.00614 2.58324 D100 -1.62352 0.00009 0.00031 0.01104 0.01131 -1.61221 D101 2.03983 -0.00023 -0.00011 -0.00252 -0.00265 2.03718 D102 -2.23296 -0.00011 -0.00005 0.00057 0.00051 -2.23245 D103 -0.07568 -0.00007 -0.00012 0.00035 0.00023 -0.07545 D104 -0.82763 0.00004 -0.00004 0.00566 0.00560 -0.82203 D105 1.18277 0.00016 0.00002 0.00875 0.00876 1.19153 D106 -2.94314 0.00020 -0.00005 0.00853 0.00848 -2.93466 D107 1.50508 0.00000 0.00034 0.01583 0.01612 1.52120 D108 -2.69414 0.00002 0.00035 0.01596 0.01627 -2.67787 D109 -0.60325 0.00015 0.00053 0.02283 0.02333 -0.57992 D110 -2.69153 0.00005 0.00029 0.01590 0.01619 -2.67534 D111 -0.60757 0.00006 0.00030 0.01602 0.01634 -0.59123 D112 1.48333 0.00019 0.00048 0.02289 0.02339 1.50672 D113 -0.62544 -0.00029 0.00021 0.00994 0.01016 -0.61528 D114 1.45852 -0.00028 0.00022 0.01007 0.01031 1.46883 D115 -2.73377 -0.00015 0.00041 0.01694 0.01737 -2.71640 D116 -1.23029 -0.00020 -0.00013 -0.01729 -0.01737 -1.24766 D117 3.01807 -0.00011 -0.00011 -0.01859 -0.01869 2.99939 D118 0.91283 0.00019 0.00002 -0.01262 -0.01258 0.90025 D119 0.87704 -0.00013 -0.00012 -0.01081 -0.01090 0.86614 D120 -1.15778 -0.00004 -0.00010 -0.01212 -0.01222 -1.17000 D121 3.02016 0.00026 0.00003 -0.00615 -0.00611 3.01405 D122 2.96477 -0.00018 -0.00007 -0.01185 -0.01188 2.95289 D123 0.92995 -0.00010 -0.00005 -0.01316 -0.01320 0.91675 D124 -1.17529 0.00020 0.00009 -0.00719 -0.00709 -1.18238 D125 0.11156 0.00028 -0.00026 -0.00746 -0.00771 0.10385 D126 -2.00465 0.00004 -0.00037 -0.01718 -0.01754 -2.02219 D127 2.18608 -0.00020 -0.00037 -0.01846 -0.01882 2.16726 D128 -1.95115 0.00011 -0.00038 -0.01403 -0.01441 -1.96555 D129 2.21583 -0.00014 -0.00050 -0.02375 -0.02424 2.19159 D130 0.12337 -0.00037 -0.00050 -0.02503 -0.02552 0.09785 D131 2.22266 0.00018 -0.00042 -0.01328 -0.01371 2.20895 D132 0.10646 -0.00006 -0.00054 -0.02301 -0.02355 0.08291 D133 -1.98600 -0.00029 -0.00054 -0.02429 -0.02483 -2.01083 D134 -0.98834 -0.00025 -0.00032 -0.01448 -0.01473 -1.00307 D135 3.12571 0.00006 -0.00034 -0.01065 -0.01096 3.11475 D136 1.10576 0.00007 -0.00038 -0.01275 -0.01310 1.09267 D137 1.14578 -0.00025 -0.00041 -0.01941 -0.01978 1.12600 D138 -1.02336 0.00006 -0.00043 -0.01558 -0.01601 -1.03937 D139 -3.04330 0.00006 -0.00046 -0.01768 -0.01814 -3.06145 D140 -3.07245 -0.00036 -0.00030 -0.01751 -0.01777 -3.09022 D141 1.04160 -0.00005 -0.00032 -0.01368 -0.01400 1.02760 D142 -0.97834 -0.00004 -0.00035 -0.01578 -0.01613 -0.99447 D143 1.30171 0.00019 0.00020 0.00288 0.00309 1.30480 D144 -3.13393 0.00006 0.00016 0.00365 0.00382 -3.13011 D145 -0.94913 -0.00023 0.00010 -0.00213 -0.00202 -0.95115 D146 -2.91018 0.00015 0.00014 0.00046 0.00060 -2.90957 D147 -1.06264 0.00001 0.00010 0.00123 0.00133 -1.06130 D148 1.12217 -0.00028 0.00004 -0.00455 -0.00451 1.11766 D149 -0.79423 0.00016 0.00011 -0.00061 -0.00050 -0.79474 D150 1.05331 0.00002 0.00007 0.00016 0.00023 1.05353 D151 -3.04508 -0.00027 0.00001 -0.00562 -0.00561 -3.05069 D152 0.97009 0.00005 0.00033 0.00904 0.00934 0.97943 D153 3.07376 -0.00001 0.00035 0.00963 0.00997 3.08373 D154 -1.14162 -0.00004 0.00032 0.00925 0.00955 -1.13207 D155 -0.96272 0.00009 0.00031 0.00918 0.00952 -0.95320 D156 1.14095 0.00004 0.00034 0.00977 0.01015 1.15109 D157 -3.07443 0.00001 0.00031 0.00939 0.00973 -3.06470 D158 -3.10569 0.00014 0.00032 0.01098 0.01128 -3.09441 D159 -1.00202 0.00008 0.00034 0.01157 0.01191 -0.99011 D160 1.06578 0.00006 0.00031 0.01119 0.01149 1.07727 D161 -2.14191 0.00007 -0.00110 -0.04741 -0.04849 -2.19040 D162 1.94224 0.00027 -0.00122 -0.05184 -0.05306 1.88918 D163 -0.07512 -0.00096 -0.00118 -0.05958 -0.06069 -0.13580 D164 2.64189 -0.00066 0.00098 0.04036 0.04134 2.68323 D165 -1.54202 -0.00066 0.00105 0.03995 0.04100 -1.50102 D166 0.48198 0.00097 0.00102 0.04944 0.05037 0.53235 D167 -0.47399 0.00049 0.00095 0.05075 0.05175 -0.42224 D168 -2.58499 0.00037 0.00102 0.05274 0.05381 -2.53117 D169 1.63576 0.00056 0.00103 0.05500 0.05598 1.69174 D170 -0.82981 -0.00045 -0.00048 -0.01944 -0.01974 -0.84956 D171 1.28137 0.00000 -0.00041 -0.01424 -0.01461 1.26676 D172 -2.92835 -0.00013 -0.00040 -0.01617 -0.01649 -2.94483 D173 0.86587 -0.00014 -0.00039 -0.02347 -0.02395 0.84192 D174 -1.23607 -0.00018 -0.00035 -0.02290 -0.02325 -1.25932 D175 2.91529 -0.00036 -0.00051 -0.02781 -0.02835 2.88694 D176 2.93108 0.00005 -0.00047 -0.02419 -0.02474 2.90634 D177 0.82914 0.00002 -0.00043 -0.02361 -0.02404 0.80510 D178 -1.30268 -0.00016 -0.00059 -0.02853 -0.02914 -1.33183 D179 -1.23946 0.00016 -0.00035 -0.01997 -0.02035 -1.25981 D180 2.94179 0.00012 -0.00031 -0.01940 -0.01965 2.92214 D181 0.80996 -0.00006 -0.00047 -0.02431 -0.02475 0.78521 Item Value Threshold Converged? Maximum Force 0.003640 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.172906 0.001800 NO RMS Displacement 0.037238 0.001200 NO Predicted change in Energy=-6.310081D-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 6 0 0.190165 -0.768669 1.455627 2 6 0 0.897940 0.557964 0.963530 3 1 0 0.479876 -1.565612 0.768747 4 1 0 0.611894 -1.023847 2.431112 5 6 0 -0.039536 1.644323 0.274156 6 6 0 -0.889357 1.047612 -0.872190 7 6 0 -2.404575 1.290098 -1.038376 8 6 0 -1.303926 -0.695186 1.544230 9 6 0 -0.868194 2.359777 1.363722 10 6 0 2.925633 1.500527 -0.317877 11 8 0 -0.293182 0.488765 -1.787434 12 6 0 -2.168057 -1.116334 0.610118 13 1 0 -2.492280 1.720051 -2.042546 14 6 0 -3.339699 0.027594 -1.004890 15 6 0 -2.713432 -1.175023 -1.754426 16 6 0 2.006101 2.326318 -1.213827 17 6 0 0.806016 2.787331 -0.395176 18 1 0 1.686312 1.743061 -2.080436 19 1 0 2.548198 3.202787 -1.586879 20 1 0 0.131894 3.408898 -0.997456 21 1 0 1.174068 3.434388 0.411601 22 6 0 -1.842717 -1.877054 -0.669171 23 1 0 -4.295128 0.337126 -1.444636 24 6 0 -4.658799 -1.657845 0.420572 25 1 0 -3.498308 -1.837728 -2.126368 26 1 0 -2.111813 -0.854835 -2.603956 27 1 0 -0.782905 -1.845444 -0.919484 28 1 0 -2.119780 -2.931890 -0.556477 29 6 0 -3.574563 -0.550476 0.439799 30 6 0 -4.034204 0.489169 1.468282 31 1 0 -4.816772 -2.039407 1.434748 32 1 0 -5.610290 -1.247272 0.065166 33 1 0 -4.404765 -2.509264 -0.211773 34 1 0 -3.372905 1.350524 1.542215 35 1 0 -5.031088 0.859967 1.205920 36 1 0 -4.103015 0.038762 2.464229 37 1 0 -2.774167 2.036739 -0.336257 38 6 0 2.239127 0.225677 0.215434 39 1 0 1.248595 1.090553 1.857701 40 1 0 3.211229 2.113272 0.547353 41 1 0 3.848548 1.223891 -0.834747 42 16 0 2.083861 -1.022180 -1.201337 43 16 0 3.378415 -0.564379 1.477253 44 6 0 3.355129 -2.229542 -0.637710 45 6 0 4.356008 -1.520221 0.263660 46 1 0 3.839639 -2.631926 -1.532513 47 1 0 2.866581 -3.046649 -0.100104 48 1 0 5.008188 -0.853140 -0.306129 49 1 0 4.972663 -2.228549 0.823946 50 1 0 -1.702456 -0.141002 2.389943 51 1 0 -1.577599 1.706807 1.860393 52 1 0 -1.421272 3.204163 0.939628 53 1 0 -0.198463 2.764171 2.128944 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4306876 0.1744676 0.1605706 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 2570.4993678581 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 = 2570.4172518055 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= 1.45D-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= 0.999986 0.004791 0.001719 -0.001221 Ang= 0.60 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= 25719552. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2240 1557. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 2058 1708. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88380017 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 6 0.000741176 -0.000664234 -0.000510720 2 6 -0.000487538 -0.000573564 -0.000004314 3 1 0.000192771 0.000399477 -0.000202745 4 1 0.000772849 0.000006821 -0.000256526 5 6 0.000004200 0.000624522 0.000080914 6 6 -0.000673502 -0.002132847 -0.000947849 7 6 0.001045624 0.001579999 0.001581075 8 6 -0.000469864 -0.000357461 0.000718776 9 6 0.000897869 -0.000744115 -0.000954301 10 6 -0.000233874 0.000712289 0.000181899 11 8 -0.002007664 0.002282496 0.001199009 12 6 0.000238805 0.000133203 -0.000834905 13 1 -0.000080118 0.000317023 0.000573733 14 6 -0.000957128 -0.000278907 -0.000567449 15 6 -0.000617101 0.000550762 -0.001090455 16 6 0.000222566 -0.000052184 -0.000028923 17 6 -0.000052682 0.000714073 0.000754237 18 1 0.000125180 -0.000303662 -0.000091047 19 1 0.000133208 -0.000250008 -0.000060040 20 1 -0.000042402 0.000112467 0.000215559 21 1 -0.000434946 0.000437229 0.000314437 22 6 -0.000063622 -0.000032332 -0.001067477 23 1 -0.000094783 -0.000359208 0.000193196 24 6 -0.000395470 -0.000902325 -0.000366894 25 1 -0.000286313 -0.000356186 0.000117737 26 1 -0.000053210 -0.000537052 0.000000644 27 1 0.000258570 0.000095330 -0.000483094 28 1 0.000166039 0.000099984 0.000090034 29 6 0.000051601 -0.000134603 0.000746409 30 6 0.000279969 0.000355789 0.000326072 31 1 0.000230632 -0.000213972 -0.000201438 32 1 -0.000164321 0.000082197 0.000391118 33 1 0.000393757 -0.000386623 0.000317014 34 1 -0.000866167 0.000218530 0.000590022 35 1 0.000263117 -0.000153748 0.000273587 36 1 -0.000089027 0.000072204 -0.000108637 37 1 0.000183128 -0.000366700 -0.000060631 38 6 0.001578570 0.000079257 0.000046422 39 1 -0.000542023 0.000220250 0.000124597 40 1 0.000362873 0.000058314 -0.000034239 41 1 -0.000251841 -0.000043091 0.000066768 42 16 -0.000988188 -0.000156575 0.000310509 43 16 -0.000248429 0.000333530 -0.000528690 44 6 0.000057252 -0.000359157 -0.000219778 45 6 -0.000690964 0.000579874 0.000038632 46 1 0.000221468 0.000064556 0.000187052 47 1 0.000278629 -0.000035357 -0.000147521 48 1 0.000365278 0.000021846 0.000243563 49 1 0.000210755 -0.000102322 -0.000049370 50 1 0.000386679 0.000310771 0.000543138 51 1 0.000543556 -0.000677284 -0.001276180 52 1 0.000381025 -0.000072100 -0.000045767 53 1 0.000204032 -0.000217174 -0.000087160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282496 RMS 0.000568758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004235048 RMS 0.000771966 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 4 5 3 6 7 DE= 5.30D-05 DEPred=-6.31D-04 R=-8.40D-02 Trust test=-8.40D-02 RLast= 3.10D-01 DXMaxT set to 1.06D-01 ITU= -1 0 -1 -1 1 1 0 Eigenvalues --- 0.00229 0.00233 0.00273 0.00340 0.00356 Eigenvalues --- 0.00426 0.00460 0.00715 0.00738 0.00909 Eigenvalues --- 0.01044 0.01266 0.01404 0.01709 0.01818 Eigenvalues --- 0.02175 0.02253 0.02783 0.02832 0.03134 Eigenvalues --- 0.03462 0.03611 0.03967 0.04023 0.04079 Eigenvalues --- 0.04140 0.04265 0.04385 0.04554 0.04733 Eigenvalues --- 0.04790 0.04842 0.04915 0.04975 0.05077 Eigenvalues --- 0.05166 0.05176 0.05185 0.05373 0.05464 Eigenvalues --- 0.05570 0.05586 0.05590 0.05618 0.05799 Eigenvalues --- 0.05814 0.05862 0.06008 0.06247 0.06372 Eigenvalues --- 0.06647 0.06849 0.07004 0.07505 0.07694 Eigenvalues --- 0.07763 0.07904 0.08137 0.08202 0.08773 Eigenvalues --- 0.08833 0.09244 0.09364 0.09561 0.09733 Eigenvalues --- 0.09941 0.10014 0.10300 0.10533 0.10845 Eigenvalues --- 0.10994 0.11130 0.11198 0.12012 0.12443 Eigenvalues --- 0.13078 0.13694 0.14575 0.15769 0.15886 Eigenvalues --- 0.15958 0.15988 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16167 0.16439 0.17070 Eigenvalues --- 0.18806 0.18896 0.20052 0.20524 0.20650 Eigenvalues --- 0.21354 0.21632 0.22185 0.23745 0.24126 Eigenvalues --- 0.24516 0.25014 0.25230 0.25433 0.25523 Eigenvalues --- 0.25855 0.26415 0.27026 0.27270 0.27383 Eigenvalues --- 0.27751 0.27926 0.28486 0.28733 0.28790 Eigenvalues --- 0.29301 0.29425 0.29961 0.30276 0.32335 Eigenvalues --- 0.33244 0.33574 0.33708 0.33749 0.33769 Eigenvalues --- 0.33830 0.33839 0.33945 0.33968 0.33980 Eigenvalues --- 0.34020 0.34029 0.34061 0.34072 0.34078 Eigenvalues --- 0.34108 0.34113 0.34147 0.34200 0.34223 Eigenvalues --- 0.34332 0.34349 0.34394 0.34441 0.34462 Eigenvalues --- 0.34701 0.34982 0.35077 0.35165 0.35341 Eigenvalues --- 0.41805 0.53919 0.88019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.17520501D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47948 0.52052 Iteration 1 RMS(Cart)= 0.03942364 RMS(Int)= 0.00032571 Iteration 2 RMS(Cart)= 0.00070055 RMS(Int)= 0.00005411 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00005411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98975 -0.00089 0.00013 -0.00757 -0.00743 2.98231 R2 2.06219 -0.00017 -0.00102 0.00140 0.00039 2.06258 R3 2.06538 0.00041 -0.00012 0.00137 0.00125 2.06663 R4 2.83179 0.00108 0.00351 -0.00192 0.00164 2.83343 R5 3.00833 -0.00039 0.00136 -0.00286 -0.00158 3.00675 R6 2.96924 -0.00026 0.00359 -0.00724 -0.00368 2.96556 R7 2.07539 -0.00001 -0.00058 0.00046 -0.00012 2.07527 R8 2.92289 0.00180 0.00399 -0.00466 -0.00067 2.92223 R9 2.91882 -0.00138 -0.00097 -0.00143 -0.00240 2.91642 R10 2.96960 -0.00140 -0.00138 -0.00021 -0.00160 2.96800 R11 2.91674 -0.00003 -0.00095 0.00005 -0.00095 2.91579 R12 2.31860 -0.00211 -0.00257 0.00119 -0.00138 2.31722 R13 2.07088 -0.00024 -0.00017 0.00016 -0.00001 2.07087 R14 2.96963 -0.00117 -0.00271 -0.00302 -0.00573 2.96390 R15 2.05888 -0.00022 -0.00024 0.00016 -0.00009 2.05880 R16 2.53298 -0.00012 -0.00044 0.00023 -0.00021 2.53277 R17 2.05379 -0.00036 -0.00040 0.00101 0.00061 2.05440 R18 2.04955 -0.00143 0.00057 0.00089 0.00146 2.05102 R19 2.06900 -0.00024 -0.00050 0.00008 -0.00042 2.06859 R20 2.06805 0.00005 -0.00018 0.00011 -0.00006 2.06799 R21 2.88466 0.00060 0.00014 0.00016 0.00035 2.88501 R22 2.91591 -0.00041 -0.00231 0.00150 -0.00080 2.91511 R23 2.07495 0.00004 -0.00029 0.00048 0.00018 2.07514 R24 2.06617 -0.00020 -0.00010 -0.00027 -0.00037 2.06580 R25 2.87904 -0.00097 0.00112 -0.00261 -0.00150 2.87755 R26 2.88297 0.00152 -0.00053 0.00041 -0.00006 2.88291 R27 2.92774 -0.00105 0.00003 -0.00228 -0.00225 2.92549 R28 2.07184 0.00027 0.00010 0.00052 0.00062 2.07247 R29 2.97381 -0.00047 -0.00076 -0.00384 -0.00460 2.96921 R30 2.94505 0.00029 0.00249 -0.00048 0.00200 2.94704 R31 2.06452 0.00020 0.00019 0.00050 0.00069 2.06521 R32 2.05813 0.00046 0.00044 -0.00015 0.00029 2.05841 R33 2.88016 0.00094 0.00082 0.00069 0.00154 2.88170 R34 2.06445 0.00007 0.00030 0.00006 0.00035 2.06480 R35 2.07116 0.00023 0.00049 0.00012 0.00062 2.07177 R36 2.07313 -0.00003 -0.00026 0.00021 -0.00004 2.07309 R37 2.07443 -0.00012 -0.00060 0.00032 -0.00028 2.07415 R38 2.05872 0.00036 -0.00077 0.00140 0.00063 2.05935 R39 2.07194 0.00016 0.00058 -0.00041 0.00017 2.07211 R40 2.92890 -0.00041 -0.00104 0.00068 -0.00035 2.92854 R41 2.06931 -0.00021 -0.00035 -0.00010 -0.00045 2.06886 R42 2.07028 0.00020 0.00022 0.00031 0.00052 2.07081 R43 2.06085 0.00058 0.00038 0.00069 0.00107 2.06192 R44 2.89684 -0.00031 -0.00073 -0.00016 -0.00089 2.89595 R45 2.05686 -0.00078 0.00034 0.00040 0.00073 2.05760 R46 2.07018 -0.00016 -0.00017 -0.00016 -0.00033 2.06985 R47 2.06967 0.00006 -0.00016 0.00030 0.00014 2.06981 R48 3.57977 0.00008 -0.00062 -0.00120 -0.00175 3.57802 R49 3.54260 0.00012 0.00581 -0.00580 0.00007 3.54266 R50 3.48014 0.00054 -0.00220 0.00181 -0.00041 3.47973 R51 3.45470 -0.00006 0.00053 -0.00138 -0.00090 3.45380 R52 2.87671 0.00001 0.00134 -0.00100 0.00028 2.87699 R53 2.06779 0.00016 0.00036 0.00000 0.00037 2.06816 R54 2.06609 -0.00014 0.00050 -0.00073 -0.00023 2.06586 R55 2.06577 -0.00005 0.00037 -0.00040 -0.00003 2.06574 R56 2.06656 0.00010 0.00050 -0.00035 0.00015 2.06671 A1 1.87321 -0.00131 0.00227 -0.00087 0.00140 1.87460 A2 1.87629 0.00026 -0.00189 -0.00165 -0.00349 1.87281 A3 2.00789 0.00128 0.00239 -0.00091 0.00140 2.00929 A4 1.86381 -0.00008 -0.00291 -0.00094 -0.00387 1.85995 A5 1.91530 -0.00056 -0.00359 0.00569 0.00212 1.91742 A6 1.92133 0.00029 0.00332 -0.00145 0.00189 1.92322 A7 2.03026 0.00084 0.00172 0.00332 0.00499 2.03525 A8 1.93116 -0.00192 0.00174 -0.00908 -0.00725 1.92391 A9 1.87154 0.00084 -0.00089 -0.00602 -0.00691 1.86463 A10 2.02729 0.00076 0.00126 0.00872 0.00993 2.03721 A11 1.78203 -0.00061 -0.00548 0.00152 -0.00392 1.77811 A12 1.79021 0.00023 0.00039 0.00081 0.00115 1.79137 A13 1.96192 -0.00019 0.00745 -0.00016 0.00725 1.96918 A14 1.90346 0.00020 -0.00348 -0.00286 -0.00633 1.89713 A15 1.94329 -0.00018 0.00118 0.00019 0.00137 1.94466 A16 1.98968 0.00093 0.00062 -0.00343 -0.00279 1.98689 A17 1.83440 0.00036 -0.00189 0.00186 0.00001 1.83442 A18 1.82577 -0.00121 -0.00468 0.00502 0.00036 1.82613 A19 2.16345 0.00424 0.00577 -0.00345 0.00250 2.16595 A20 2.05060 -0.00045 0.00025 0.00042 0.00097 2.05157 A21 2.05810 -0.00366 -0.00219 0.00126 -0.00061 2.05750 A22 1.81200 0.00092 -0.00212 0.00259 0.00055 1.81254 A23 2.04391 -0.00217 0.00299 -0.00312 -0.00028 2.04363 A24 1.95120 0.00050 -0.00135 0.00288 0.00153 1.95273 A25 1.86200 -0.00139 -0.00318 -0.00321 -0.00636 1.85564 A26 1.86972 -0.00020 0.00037 -0.00260 -0.00224 1.86748 A27 1.91237 0.00224 0.00262 0.00293 0.00561 1.91798 A28 2.19712 -0.00286 0.00024 -0.00298 -0.00279 2.19432 A29 2.02264 0.00164 0.00129 0.00068 0.00199 2.02463 A30 2.05568 0.00120 -0.00080 0.00284 0.00205 2.05773 A31 1.97695 0.00076 0.00162 -0.00100 0.00062 1.97758 A32 1.93372 -0.00034 -0.00011 -0.00066 -0.00076 1.93296 A33 1.91356 -0.00053 -0.00339 0.00231 -0.00108 1.91248 A34 1.88734 0.00008 0.00132 -0.00036 0.00096 1.88829 A35 1.87816 -0.00013 0.00065 -0.00126 -0.00061 1.87756 A36 1.87026 0.00016 -0.00013 0.00104 0.00091 1.87117 A37 1.96254 0.00011 -0.00017 -0.00060 -0.00084 1.96170 A38 1.89367 0.00005 0.00250 -0.00108 0.00145 1.89512 A39 1.94753 -0.00005 0.00218 -0.00498 -0.00278 1.94475 A40 1.88013 -0.00013 -0.00027 0.00284 0.00258 1.88272 A41 1.90699 0.00005 -0.00436 0.00547 0.00112 1.90812 A42 1.86936 -0.00004 0.00011 -0.00150 -0.00138 1.86798 A43 2.21980 -0.00263 0.00086 -0.00292 -0.00212 2.21767 A44 2.15991 0.00285 0.00239 0.00187 0.00435 2.16425 A45 1.86328 -0.00028 -0.00203 -0.00030 -0.00233 1.86095 A46 1.95279 -0.00232 -0.00102 -0.00319 -0.00417 1.94862 A47 1.85793 0.00037 0.00046 0.00456 0.00503 1.86296 A48 1.98612 0.00215 -0.00079 0.00002 -0.00086 1.98526 A49 1.95775 0.00035 0.00013 0.00045 0.00056 1.95831 A50 1.79192 -0.00008 -0.00265 -0.00207 -0.00474 1.78718 A51 1.91970 -0.00045 0.00392 -0.00002 0.00393 1.92363 A52 1.81174 0.00036 -0.00087 -0.00051 -0.00139 1.81035 A53 1.92321 -0.00011 -0.00322 0.00301 -0.00022 1.92299 A54 1.95245 -0.00032 0.00185 -0.00180 0.00007 1.95252 A55 1.94466 -0.00012 0.00169 0.00112 0.00284 1.94750 A56 1.94657 0.00025 0.00277 -0.00151 0.00125 1.94781 A57 1.88560 -0.00006 -0.00214 -0.00024 -0.00239 1.88321 A58 1.89936 -0.00029 0.00007 0.00137 0.00149 1.90085 A59 1.93168 0.00012 0.00164 -0.00205 -0.00044 1.93124 A60 1.91181 0.00000 -0.00090 0.00112 0.00022 1.91203 A61 1.93595 0.00014 0.00084 -0.00065 0.00017 1.93611 A62 1.90751 0.00020 -0.00089 0.00187 0.00097 1.90848 A63 1.87730 -0.00017 -0.00081 -0.00162 -0.00243 1.87487 A64 2.01800 0.00021 0.00560 -0.00196 0.00359 2.02159 A65 1.89158 -0.00018 -0.00188 0.00052 -0.00131 1.89027 A66 1.87141 -0.00051 -0.00311 0.00147 -0.00163 1.86978 A67 1.93943 0.00020 0.00008 -0.00149 -0.00139 1.93803 A68 1.88500 0.00018 -0.00068 0.00167 0.00099 1.88599 A69 1.84995 0.00006 -0.00063 0.00006 -0.00056 1.84939 A70 1.81368 0.00001 -0.00032 -0.00124 -0.00157 1.81211 A71 1.96729 -0.00024 -0.00432 0.00355 -0.00078 1.96651 A72 1.91783 -0.00002 0.00405 -0.00507 -0.00099 1.91684 A73 1.95028 0.00048 0.00052 0.00251 0.00303 1.95331 A74 1.94311 -0.00024 0.00237 -0.00232 0.00007 1.94318 A75 1.87272 0.00000 -0.00208 0.00226 0.00016 1.87289 A76 1.91600 -0.00040 -0.00193 -0.00028 -0.00220 1.91380 A77 1.92179 0.00070 0.00248 0.00118 0.00366 1.92545 A78 1.98455 -0.00041 -0.00225 0.00149 -0.00076 1.98379 A79 1.88152 0.00000 0.00079 -0.00019 0.00060 1.88212 A80 1.87401 0.00028 0.00079 -0.00110 -0.00030 1.87370 A81 1.88262 -0.00015 0.00025 -0.00125 -0.00101 1.88161 A82 1.67211 0.00005 0.00059 -0.00147 -0.00092 1.67119 A83 1.96202 0.00013 -0.00043 0.00070 0.00026 1.96228 A84 2.04102 0.00019 -0.00315 0.00372 0.00059 2.04161 A85 1.93421 -0.00059 -0.00161 -0.00334 -0.00491 1.92930 A86 1.99495 0.00036 0.00205 -0.00091 0.00114 1.99609 A87 1.85785 -0.00015 0.00225 0.00074 0.00298 1.86083 A88 1.98243 0.00090 -0.00119 0.00246 0.00127 1.98370 A89 1.91955 -0.00083 -0.00206 -0.00094 -0.00300 1.91655 A90 1.92841 0.00022 0.00136 0.00038 0.00174 1.93014 A91 1.87684 -0.00019 0.00152 -0.00199 -0.00047 1.87637 A92 1.87743 -0.00027 -0.00005 -0.00021 -0.00026 1.87716 A93 1.87529 0.00015 0.00054 0.00017 0.00071 1.87600 A94 1.94937 -0.00045 0.00041 0.00091 0.00131 1.95068 A95 2.01023 -0.00023 0.00105 -0.00583 -0.00478 2.00545 A96 1.86231 -0.00011 0.00254 -0.00795 -0.00545 1.85686 A97 1.89886 0.00040 -0.00450 0.00742 0.00287 1.90174 A98 1.88646 0.00015 -0.00318 0.00632 0.00313 1.88959 A99 1.85001 0.00030 0.00371 -0.00055 0.00330 1.85331 A100 1.71771 -0.00035 -0.00083 -0.00073 -0.00107 1.71664 A101 1.66946 -0.00011 0.00173 -0.00226 -0.00019 1.66927 A102 1.90667 0.00020 -0.00304 0.00472 0.00183 1.90851 A103 1.87179 0.00008 0.00099 0.00101 0.00194 1.87373 A104 1.90922 0.00006 0.00429 -0.00451 -0.00025 1.90897 A105 1.94381 0.00004 0.00185 -0.00153 0.00027 1.94408 A106 1.92931 -0.00035 -0.00241 0.00058 -0.00186 1.92745 A107 1.90194 -0.00003 -0.00148 -0.00037 -0.00184 1.90010 A108 1.85991 0.00006 0.00069 0.00223 0.00298 1.86290 A109 1.92408 0.00018 0.00148 -0.00085 0.00062 1.92470 A110 1.87557 0.00003 0.00131 -0.00019 0.00109 1.87667 A111 1.94762 -0.00017 -0.00326 0.00204 -0.00119 1.94643 A112 1.95229 0.00006 0.00054 -0.00115 -0.00067 1.95162 A113 1.90275 -0.00014 -0.00053 -0.00209 -0.00261 1.90014 D1 1.86738 0.00000 0.00105 0.00093 0.00195 1.86932 D2 -0.49577 0.00005 -0.00460 -0.00593 -0.01050 -0.50627 D3 -2.43527 0.00027 -0.00542 0.00061 -0.00486 -2.44013 D4 -2.41636 -0.00061 -0.00213 -0.00138 -0.00353 -2.41989 D5 1.50368 -0.00055 -0.00778 -0.00825 -0.01598 1.48770 D6 -0.43582 -0.00033 -0.00860 -0.00171 -0.01034 -0.44616 D7 -0.26942 0.00084 0.00237 -0.00514 -0.00279 -0.27221 D8 -2.63257 0.00090 -0.00328 -0.01201 -0.01524 -2.64781 D9 1.71112 0.00111 -0.00410 -0.00546 -0.00960 1.70152 D10 1.68957 -0.00198 -0.00751 0.00490 -0.00265 1.68692 D11 -1.31488 -0.00200 -0.01421 -0.00004 -0.01426 -1.32913 D12 -0.42445 -0.00074 -0.00941 0.00234 -0.00710 -0.43155 D13 2.85429 -0.00076 -0.01611 -0.00260 -0.01870 2.83559 D14 -2.47092 -0.00049 -0.00568 0.00095 -0.00477 -2.47569 D15 0.80782 -0.00051 -0.01238 -0.00399 -0.01638 0.79145 D16 -0.91111 0.00147 0.00960 0.01614 0.02570 -0.88541 D17 1.31319 0.00270 0.01328 0.00925 0.02248 1.33566 D18 -2.96411 0.00125 0.00624 0.01375 0.01994 -2.94416 D19 1.40919 0.00022 0.01579 0.01534 0.03119 1.44038 D20 -2.64970 0.00146 0.01947 0.00846 0.02797 -2.62173 D21 -0.64381 0.00001 0.01243 0.01296 0.02544 -0.61837 D22 -2.94209 0.00044 0.01345 0.02085 0.03429 -2.90780 D23 -0.71780 0.00168 0.01713 0.01396 0.03107 -0.68673 D24 1.28809 0.00023 0.01009 0.01847 0.02854 1.31663 D25 3.10730 -0.00010 0.00215 -0.01038 -0.00829 3.09900 D26 0.92980 -0.00007 0.00711 -0.01659 -0.00946 0.92034 D27 -1.11787 -0.00023 0.00008 -0.00708 -0.00711 -1.12499 D28 0.74271 -0.00008 -0.00371 -0.01463 -0.01835 0.72436 D29 -1.43479 -0.00005 0.00125 -0.02084 -0.01951 -1.45430 D30 2.80072 -0.00021 -0.00578 -0.01133 -0.01717 2.78355 D31 -1.18442 0.00019 0.00205 -0.02061 -0.01858 -1.20300 D32 2.92127 0.00021 0.00701 -0.02682 -0.01974 2.90153 D33 0.87360 0.00005 -0.00001 -0.01731 -0.01740 0.85620 D34 2.31424 -0.00053 -0.01570 -0.00743 -0.02320 2.29103 D35 -0.99009 0.00006 0.01975 -0.02029 -0.00061 -0.99070 D36 0.13660 -0.00140 -0.01767 -0.00061 -0.01831 0.11829 D37 3.11546 -0.00081 0.01778 -0.01347 0.00428 3.11974 D38 -1.85241 -0.00062 -0.01122 -0.00608 -0.01737 -1.86978 D39 1.12645 -0.00004 0.02422 -0.01894 0.00522 1.13167 D40 -1.15214 -0.00023 0.00539 0.00542 0.01079 -1.14134 D41 3.00663 -0.00062 0.00259 0.00709 0.00967 3.01629 D42 0.94590 -0.00028 0.00490 0.00478 0.00967 0.95557 D43 1.05636 0.00038 0.01296 0.00028 0.01322 1.06958 D44 -1.06806 0.00000 0.01016 0.00195 0.01210 -1.05596 D45 -3.12879 0.00034 0.01248 -0.00036 0.01210 -3.11668 D46 3.05049 0.00054 0.00819 0.00388 0.01210 3.06259 D47 0.92607 0.00015 0.00539 0.00555 0.01097 0.93704 D48 -1.13466 0.00049 0.00770 0.00325 0.01098 -1.12368 D49 0.78363 -0.00018 -0.01345 -0.00702 -0.02048 0.76316 D50 2.97374 0.00010 -0.01069 -0.01005 -0.02074 2.95300 D51 -1.31949 -0.00018 -0.01386 -0.00898 -0.02284 -1.34234 D52 -1.34506 -0.00007 -0.02197 -0.00811 -0.03007 -1.37512 D53 0.84505 0.00020 -0.01920 -0.01114 -0.03033 0.81472 D54 2.83500 -0.00007 -0.02237 -0.01007 -0.03244 2.80257 D55 2.83712 -0.00073 -0.01967 -0.00741 -0.02707 2.81004 D56 -1.25596 -0.00045 -0.01690 -0.01044 -0.02734 -1.28329 D57 0.73399 -0.00073 -0.02007 -0.00937 -0.02944 0.70455 D58 2.14622 0.00012 -0.00330 -0.01995 -0.02322 2.12301 D59 -2.09034 -0.00213 -0.00714 -0.02382 -0.03091 -2.12125 D60 0.13648 -0.00038 -0.00194 -0.01966 -0.02160 0.11488 D61 -0.83199 -0.00074 -0.03901 -0.00696 -0.04601 -0.87801 D62 1.21463 -0.00300 -0.04285 -0.01083 -0.05370 1.16093 D63 -2.84173 -0.00125 -0.03766 -0.00668 -0.04440 -2.88613 D64 -0.69094 0.00050 0.00907 0.01424 0.02323 -0.66771 D65 -2.83535 0.00124 0.00923 0.01258 0.02173 -2.81362 D66 1.33042 0.00022 0.00448 0.00943 0.01380 1.34423 D67 1.32830 -0.00058 0.00585 0.01342 0.01925 1.34755 D68 -0.81611 0.00016 0.00601 0.01176 0.01775 -0.79836 D69 -2.93352 -0.00086 0.00126 0.00860 0.00982 -2.92370 D70 -2.93645 -0.00044 0.00588 0.01011 0.01599 -2.92046 D71 1.20233 0.00030 0.00604 0.00845 0.01449 1.21682 D72 -0.91508 -0.00071 0.00129 0.00529 0.00656 -0.90852 D73 0.11342 -0.00127 -0.00417 -0.01849 -0.02267 0.09075 D74 -2.68667 -0.00103 -0.00899 -0.01289 -0.02185 -2.70853 D75 3.11553 -0.00123 0.00278 -0.01363 -0.01088 3.10465 D76 0.31544 -0.00098 -0.00204 -0.00803 -0.01007 0.30538 D77 1.08396 -0.00011 -0.00009 0.00191 0.00180 1.08576 D78 -1.04770 -0.00017 -0.00223 0.00313 0.00089 -1.04681 D79 -3.11476 -0.00003 -0.00167 0.00567 0.00401 -3.11075 D80 -0.99382 -0.00005 -0.00130 -0.00054 -0.00185 -0.99567 D81 -3.12547 -0.00011 -0.00344 0.00068 -0.00276 -3.12823 D82 1.09065 0.00003 -0.00287 0.00322 0.00035 1.09100 D83 -3.04931 0.00000 -0.00430 0.00489 0.00057 -3.04874 D84 1.10222 -0.00007 -0.00644 0.00610 -0.00034 1.10188 D85 -0.96484 0.00007 -0.00588 0.00865 0.00277 -0.96207 D86 -0.96325 0.00016 -0.00292 0.00935 0.00641 -0.95684 D87 1.27505 -0.00017 -0.00470 0.00814 0.00335 1.27840 D88 -3.00674 0.00046 -0.00430 0.01463 0.01039 -2.99635 D89 1.12242 0.00020 -0.00010 0.00951 0.00940 1.13182 D90 -2.92246 -0.00013 -0.00189 0.00830 0.00633 -2.91613 D91 -0.92106 0.00050 -0.00149 0.01479 0.01337 -0.90769 D92 -3.13570 0.00011 -0.00240 0.01216 0.00977 -3.12593 D93 -0.89739 -0.00022 -0.00418 0.01095 0.00670 -0.89069 D94 1.10400 0.00041 -0.00378 0.01745 0.01374 1.11775 D95 -2.37798 -0.00074 -0.00607 0.00182 -0.00424 -2.38222 D96 -0.26329 -0.00028 -0.00798 0.00599 -0.00199 -0.26528 D97 1.82445 -0.00045 -0.01067 0.00769 -0.00298 1.82147 D98 0.46855 -0.00034 -0.00130 -0.00256 -0.00384 0.46471 D99 2.58324 0.00012 -0.00320 0.00161 -0.00159 2.58165 D100 -1.61221 -0.00006 -0.00589 0.00330 -0.00257 -1.61478 D101 2.03718 -0.00059 0.00138 -0.00766 -0.00632 2.03086 D102 -2.23245 -0.00119 -0.00027 -0.01194 -0.01223 -2.24468 D103 -0.07545 -0.00113 -0.00012 -0.00719 -0.00734 -0.08279 D104 -0.82203 0.00016 -0.00291 -0.00247 -0.00539 -0.82742 D105 1.19153 -0.00044 -0.00456 -0.00675 -0.01130 1.18023 D106 -2.93466 -0.00038 -0.00441 -0.00200 -0.00641 -2.94107 D107 1.52120 0.00105 -0.00839 -0.01059 -0.01903 1.50217 D108 -2.67787 0.00105 -0.00847 -0.00809 -0.01660 -2.69447 D109 -0.57992 0.00069 -0.01214 -0.00754 -0.01971 -0.59964 D110 -2.67534 0.00015 -0.00843 -0.00665 -0.01510 -2.69044 D111 -0.59123 0.00015 -0.00850 -0.00415 -0.01266 -0.60389 D112 1.50672 -0.00021 -0.01218 -0.00360 -0.01578 1.49094 D113 -0.61528 -0.00026 -0.00529 -0.00767 -0.01295 -0.62823 D114 1.46883 -0.00026 -0.00537 -0.00517 -0.01052 1.45832 D115 -2.71640 -0.00062 -0.00904 -0.00462 -0.01363 -2.73004 D116 -1.24766 0.00166 0.00904 0.01085 0.01986 -1.22780 D117 2.99939 0.00168 0.00973 0.01178 0.02150 3.02088 D118 0.90025 0.00206 0.00655 0.01394 0.02047 0.92072 D119 0.86614 -0.00007 0.00567 0.00563 0.01129 0.87743 D120 -1.17000 -0.00006 0.00636 0.00657 0.01293 -1.15707 D121 3.01405 0.00033 0.00318 0.00873 0.01190 3.02595 D122 2.95289 0.00008 0.00619 0.00501 0.01118 2.96407 D123 0.91675 0.00009 0.00687 0.00595 0.01281 0.92956 D124 -1.18238 0.00048 0.00369 0.00811 0.01179 -1.17060 D125 0.10385 0.00014 0.00401 0.00574 0.00973 0.11358 D126 -2.02219 0.00016 0.00913 0.00089 0.01001 -2.01218 D127 2.16726 0.00000 0.00980 -0.00210 0.00769 2.17494 D128 -1.96555 0.00012 0.00750 0.00192 0.00940 -1.95615 D129 2.19159 0.00015 0.01262 -0.00293 0.00969 2.20128 D130 0.09785 -0.00002 0.01328 -0.00592 0.00736 0.10522 D131 2.20895 0.00010 0.00714 0.00250 0.00962 2.21857 D132 0.08291 0.00013 0.01226 -0.00235 0.00990 0.09281 D133 -2.01083 -0.00003 0.01292 -0.00534 0.00758 -2.00325 D134 -1.00307 0.00011 0.00767 -0.00293 0.00477 -0.99831 D135 3.11475 0.00003 0.00571 -0.00084 0.00489 3.11964 D136 1.09267 -0.00026 0.00682 -0.00108 0.00575 1.09842 D137 1.12600 0.00017 0.01030 -0.00499 0.00532 1.13131 D138 -1.03937 0.00008 0.00833 -0.00290 0.00544 -1.03393 D139 -3.06145 -0.00021 0.00944 -0.00314 0.00630 -3.05514 D140 -3.09022 0.00016 0.00925 -0.00621 0.00304 -3.08718 D141 1.02760 0.00008 0.00729 -0.00413 0.00316 1.03077 D142 -0.99447 -0.00021 0.00840 -0.00437 0.00402 -0.99045 D143 1.30480 -0.00004 -0.00161 -0.00703 -0.00862 1.29618 D144 -3.13011 -0.00023 -0.00199 -0.01022 -0.01222 3.14085 D145 -0.95115 -0.00026 0.00105 -0.01293 -0.01189 -0.96304 D146 -2.90957 0.00013 -0.00031 -0.00671 -0.00700 -2.91658 D147 -1.06130 -0.00006 -0.00069 -0.00990 -0.01060 -1.07191 D148 1.11766 -0.00009 0.00235 -0.01261 -0.01027 1.10739 D149 -0.79474 0.00016 0.00026 -0.00642 -0.00614 -0.80088 D150 1.05353 -0.00003 -0.00012 -0.00962 -0.00974 1.04379 D151 -3.05069 -0.00006 0.00292 -0.01233 -0.00941 -3.06010 D152 0.97943 0.00041 -0.00486 0.01122 0.00635 0.98579 D153 3.08373 0.00018 -0.00519 0.00965 0.00445 3.08818 D154 -1.13207 -0.00002 -0.00497 0.00951 0.00453 -1.12754 D155 -0.95320 -0.00003 -0.00496 0.01129 0.00634 -0.94686 D156 1.15109 -0.00027 -0.00528 0.00971 0.00444 1.15554 D157 -3.06470 -0.00047 -0.00506 0.00957 0.00452 -3.06018 D158 -3.09441 0.00060 -0.00587 0.01557 0.00969 -3.08472 D159 -0.99011 0.00036 -0.00620 0.01399 0.00779 -0.98232 D160 1.07727 0.00016 -0.00598 0.01385 0.00787 1.08514 D161 -2.19040 -0.00014 0.02524 -0.01571 0.00950 -2.18090 D162 1.88918 0.00031 0.02762 -0.01864 0.00903 1.89821 D163 -0.13580 -0.00020 0.03159 -0.02931 0.00224 -0.13356 D164 2.68323 -0.00004 -0.02152 0.00967 -0.01182 2.67141 D165 -1.50102 -0.00056 -0.02134 0.00975 -0.01162 -1.51264 D166 0.53235 0.00012 -0.02622 0.02111 -0.00507 0.52729 D167 -0.42224 0.00023 -0.02694 0.02899 0.00204 -0.42020 D168 -2.53117 0.00001 -0.02801 0.02755 -0.00049 -2.53166 D169 1.69174 -0.00004 -0.02914 0.02985 0.00074 1.69248 D170 -0.84956 0.00011 0.01028 -0.00296 0.00721 -0.84234 D171 1.26676 0.00004 0.00761 0.00039 0.00796 1.27472 D172 -2.94483 -0.00001 0.00858 -0.00271 0.00581 -2.93902 D173 0.84192 -0.00011 0.01247 -0.01741 -0.00491 0.83701 D174 -1.25932 -0.00027 0.01210 -0.01896 -0.00687 -1.26619 D175 2.88694 0.00000 0.01476 -0.01691 -0.00214 2.88479 D176 2.90634 0.00015 0.01288 -0.01410 -0.00119 2.90515 D177 0.80510 -0.00001 0.01251 -0.01566 -0.00315 0.80196 D178 -1.33183 0.00025 0.01517 -0.01361 0.00157 -1.33025 D179 -1.25981 -0.00010 0.01059 -0.01521 -0.00461 -1.26442 D180 2.92214 -0.00026 0.01023 -0.01677 -0.00657 2.91557 D181 0.78521 0.00000 0.01289 -0.01472 -0.00185 0.78336 Item Value Threshold Converged? Maximum Force 0.004235 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.139735 0.001800 NO RMS Displacement 0.039296 0.001200 NO Predicted change in Energy=-5.748938D-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 6 0 0.204680 -0.785751 1.417995 2 6 0 0.906365 0.547525 0.948266 3 1 0 0.491816 -1.570672 0.716031 4 1 0 0.637715 -1.058146 2.384570 5 6 0 -0.029614 1.650017 0.284893 6 6 0 -0.916849 1.081534 -0.846884 7 6 0 -2.435632 1.328089 -0.962044 8 6 0 -1.289536 -0.716489 1.521367 9 6 0 -0.822521 2.362407 1.400949 10 6 0 2.935193 1.497809 -0.323942 11 8 0 -0.354224 0.521633 -1.781537 12 6 0 -2.158360 -1.118172 0.583201 13 1 0 -2.550674 1.803085 -1.942881 14 6 0 -3.365549 0.065105 -0.972178 15 6 0 -2.736399 -1.100907 -1.772927 16 6 0 2.013367 2.328176 -1.213597 17 6 0 0.815297 2.788876 -0.390312 18 1 0 1.690711 1.748401 -2.081716 19 1 0 2.555845 3.204524 -1.587336 20 1 0 0.139177 3.409071 -0.991723 21 1 0 1.184595 3.437747 0.414235 22 6 0 -1.833618 -1.823601 -0.726617 23 1 0 -4.327330 0.384344 -1.391484 24 6 0 -4.638030 -1.704096 0.380551 25 1 0 -3.518816 -1.762094 -2.153720 26 1 0 -2.157221 -0.743174 -2.623269 27 1 0 -0.777473 -1.759743 -0.987505 28 1 0 -2.086632 -2.887671 -0.648635 29 6 0 -3.577715 -0.575827 0.446620 30 6 0 -4.051960 0.408928 1.520778 31 1 0 -4.773752 -2.140532 1.375377 32 1 0 -5.603813 -1.300196 0.056577 33 1 0 -4.371579 -2.516292 -0.297598 34 1 0 -3.412814 1.284404 1.623685 35 1 0 -5.060079 0.763352 1.280365 36 1 0 -4.100119 -0.081724 2.498844 37 1 0 -2.788563 2.042323 -0.218907 38 6 0 2.248958 0.221169 0.204183 39 1 0 1.252889 1.061089 1.855010 40 1 0 3.227053 2.106447 0.542220 41 1 0 3.855041 1.224012 -0.847334 42 16 0 2.092602 -1.024517 -1.213143 43 16 0 3.378389 -0.570724 1.473741 44 6 0 3.352366 -2.239811 -0.641492 45 6 0 4.352295 -1.539642 0.268298 46 1 0 3.840517 -2.647443 -1.532169 47 1 0 2.854991 -3.053620 -0.107235 48 1 0 5.017202 -0.881896 -0.297591 49 1 0 4.958020 -2.254213 0.832721 50 1 0 -1.683515 -0.192528 2.388616 51 1 0 -1.521118 1.709903 1.914940 52 1 0 -1.382252 3.212092 0.997226 53 1 0 -0.128311 2.757898 2.148763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4301063 0.1740893 0.1601010 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 2569.4486613941 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 = 2569.3667411708 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= 1.46D-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= 0.999970 -0.007636 -0.001578 0.000072 Ang= -0.89 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= 25649328. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1239 772. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2178 489. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88424353 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 6 -0.000244156 0.000582870 0.000176626 2 6 -0.000241041 0.000302904 -0.000599855 3 1 -0.000417209 0.000387484 -0.000014996 4 1 -0.000005199 -0.000080477 0.000220795 5 6 -0.000050156 0.000044082 -0.000085544 6 6 0.000517094 0.000299421 0.000611442 7 6 0.000153921 -0.000262204 0.000176398 8 6 -0.000387567 0.000122754 0.000471179 9 6 -0.000162274 -0.000261696 -0.000576361 10 6 0.000037919 0.000242769 0.000153892 11 8 -0.000111778 0.000001413 -0.001055028 12 6 0.000006839 0.000378542 -0.000365826 13 1 -0.000036417 -0.000093215 0.000023575 14 6 -0.000268383 -0.000258643 0.000233580 15 6 -0.000011496 -0.000480577 0.000097301 16 6 -0.000163398 0.000212536 0.000371200 17 6 -0.000166215 0.000233989 0.000206470 18 1 -0.000079680 -0.000086357 0.000297066 19 1 0.000010902 0.000013114 0.000021700 20 1 -0.000007263 0.000055060 0.000011777 21 1 -0.000082274 0.000132859 0.000160489 22 6 0.000198682 0.000323286 0.000331734 23 1 0.000018819 -0.000159888 -0.000050022 24 6 -0.000000603 0.000211120 -0.000096424 25 1 -0.000052563 -0.000084715 -0.000154484 26 1 -0.000068745 -0.000051176 0.000214454 27 1 -0.000296846 0.000336027 0.000061001 28 1 0.000184133 -0.000023183 0.000216834 29 6 -0.000063637 -0.000311257 0.000011730 30 6 0.000326712 0.000355422 0.000115468 31 1 -0.000029898 0.000038089 -0.000083790 32 1 0.000013979 -0.000027254 -0.000004477 33 1 0.000003632 0.000039258 -0.000069863 34 1 0.000142762 0.000020605 -0.000118473 35 1 0.000066735 -0.000047149 0.000041335 36 1 -0.000045749 0.000026880 -0.000041040 37 1 0.000184619 -0.000225419 0.000166318 38 6 0.000929075 -0.000191262 -0.000563704 39 1 -0.000300026 -0.000253256 -0.000161806 40 1 0.000111150 0.000169108 0.000179958 41 1 0.000087223 0.000108236 0.000160215 42 16 -0.000812774 -0.001142387 -0.000608441 43 16 0.000428275 -0.000319182 -0.000244895 44 6 0.000284354 -0.000008736 0.000346263 45 6 -0.000262967 -0.000003093 -0.000262213 46 1 0.000067854 0.000066092 -0.000014096 47 1 0.000042628 0.000045585 -0.000024749 48 1 0.000148998 -0.000088847 0.000108659 49 1 0.000080975 -0.000026282 0.000098805 50 1 0.000184424 0.000121488 0.000420189 51 1 -0.000031326 -0.000302363 -0.000281515 52 1 0.000111871 0.000049399 -0.000176447 53 1 0.000056064 -0.000131775 -0.000052407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142387 RMS 0.000271635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001830147 RMS 0.000312289 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 3 6 7 8 DE= -4.43D-04 DEPred=-5.75D-04 R= 7.71D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 1.7838D-01 6.1588D-01 Trust test= 7.71D-01 RLast= 2.05D-01 DXMaxT set to 1.78D-01 ITU= 1 -1 0 -1 -1 1 1 0 Eigenvalues --- 0.00229 0.00233 0.00275 0.00347 0.00370 Eigenvalues --- 0.00444 0.00461 0.00733 0.00775 0.00891 Eigenvalues --- 0.01070 0.01261 0.01403 0.01718 0.01896 Eigenvalues --- 0.02151 0.02274 0.02832 0.02886 0.03233 Eigenvalues --- 0.03455 0.03626 0.03980 0.04034 0.04133 Eigenvalues --- 0.04223 0.04332 0.04387 0.04580 0.04744 Eigenvalues --- 0.04794 0.04881 0.04927 0.05017 0.05129 Eigenvalues --- 0.05165 0.05177 0.05191 0.05461 0.05554 Eigenvalues --- 0.05579 0.05598 0.05618 0.05703 0.05799 Eigenvalues --- 0.05844 0.05934 0.06163 0.06284 0.06418 Eigenvalues --- 0.06759 0.06846 0.06994 0.07712 0.07777 Eigenvalues --- 0.07871 0.08079 0.08120 0.08196 0.08837 Eigenvalues --- 0.08872 0.09246 0.09373 0.09676 0.09751 Eigenvalues --- 0.09933 0.10068 0.10292 0.10583 0.10860 Eigenvalues --- 0.11028 0.11162 0.11202 0.12016 0.12518 Eigenvalues --- 0.13082 0.13848 0.15440 0.15759 0.15904 Eigenvalues --- 0.15971 0.15989 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16020 0.16154 0.16384 0.17200 Eigenvalues --- 0.18798 0.19325 0.20067 0.20417 0.20695 Eigenvalues --- 0.21509 0.21858 0.22162 0.23853 0.24346 Eigenvalues --- 0.24888 0.25172 0.25401 0.25513 0.25587 Eigenvalues --- 0.26400 0.26801 0.26966 0.27267 0.27376 Eigenvalues --- 0.27760 0.28052 0.28698 0.28782 0.29305 Eigenvalues --- 0.29417 0.29952 0.30202 0.30900 0.32447 Eigenvalues --- 0.33248 0.33514 0.33714 0.33755 0.33774 Eigenvalues --- 0.33830 0.33839 0.33847 0.33964 0.33976 Eigenvalues --- 0.34017 0.34028 0.34056 0.34072 0.34075 Eigenvalues --- 0.34109 0.34114 0.34144 0.34205 0.34238 Eigenvalues --- 0.34331 0.34350 0.34377 0.34437 0.34499 Eigenvalues --- 0.34704 0.34963 0.35148 0.35245 0.36018 Eigenvalues --- 0.41058 0.53884 0.88135 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-7.69004363D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.65569 0.16970 0.17462 Iteration 1 RMS(Cart)= 0.02108753 RMS(Int)= 0.00009591 Iteration 2 RMS(Cart)= 0.00018670 RMS(Int)= 0.00001269 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98231 0.00183 0.00260 0.00020 0.00280 2.98511 R2 2.06258 -0.00039 -0.00047 -0.00010 -0.00058 2.06200 R3 2.06663 -0.00015 -0.00047 0.00052 0.00004 2.06667 R4 2.83343 0.00036 0.00061 0.00021 0.00082 2.83425 R5 3.00675 0.00021 0.00100 -0.00070 0.00031 3.00706 R6 2.96556 0.00166 0.00247 0.00040 0.00286 2.96842 R7 2.07527 0.00000 -0.00015 0.00022 0.00007 2.07534 R8 2.92223 0.00001 0.00157 -0.00116 0.00040 2.92263 R9 2.91642 0.00016 0.00050 -0.00068 -0.00018 2.91624 R10 2.96800 -0.00094 0.00009 -0.00146 -0.00137 2.96663 R11 2.91579 0.00003 0.00001 -0.00004 -0.00003 2.91576 R12 2.31722 -0.00059 -0.00039 0.00003 -0.00036 2.31686 R13 2.07087 0.00010 -0.00005 0.00022 0.00017 2.07103 R14 2.96390 0.00034 0.00107 -0.00101 0.00006 2.96396 R15 2.05880 -0.00032 -0.00005 -0.00047 -0.00052 2.05828 R16 2.53277 -0.00001 -0.00008 0.00015 0.00007 2.53284 R17 2.05440 -0.00028 -0.00034 0.00001 -0.00033 2.05407 R18 2.05102 -0.00037 -0.00031 -0.00019 -0.00050 2.05051 R19 2.06859 -0.00007 -0.00002 -0.00013 -0.00015 2.06843 R20 2.06799 0.00001 -0.00004 0.00010 0.00006 2.06805 R21 2.88501 -0.00008 -0.00007 -0.00003 -0.00011 2.88490 R22 2.91511 -0.00101 -0.00050 -0.00216 -0.00267 2.91244 R23 2.07514 -0.00008 -0.00016 0.00010 -0.00007 2.07507 R24 2.06580 0.00003 0.00009 -0.00006 0.00004 2.06583 R25 2.87755 0.00028 0.00089 -0.00087 0.00003 2.87757 R26 2.88291 -0.00020 -0.00016 -0.00047 -0.00063 2.88227 R27 2.92549 0.00012 0.00078 -0.00076 0.00002 2.92551 R28 2.07247 0.00002 -0.00018 0.00033 0.00015 2.07261 R29 2.96921 0.00082 0.00133 -0.00065 0.00069 2.96990 R30 2.94704 0.00036 0.00015 0.00082 0.00096 2.94800 R31 2.06521 -0.00013 -0.00017 0.00012 -0.00005 2.06516 R32 2.05841 -0.00001 0.00005 0.00005 0.00010 2.05851 R33 2.88170 -0.00038 -0.00026 0.00015 -0.00009 2.88161 R34 2.06480 0.00030 -0.00002 0.00043 0.00041 2.06521 R35 2.07177 -0.00002 -0.00005 0.00011 0.00006 2.07183 R36 2.07309 -0.00003 -0.00007 0.00005 -0.00003 2.07306 R37 2.07415 -0.00010 -0.00011 -0.00003 -0.00014 2.07401 R38 2.05935 -0.00040 -0.00047 -0.00003 -0.00050 2.05885 R39 2.07211 0.00021 0.00013 0.00019 0.00033 2.07244 R40 2.92854 -0.00013 -0.00023 -0.00009 -0.00031 2.92823 R41 2.06886 0.00003 0.00004 -0.00003 0.00001 2.06887 R42 2.07081 -0.00001 -0.00011 0.00018 0.00007 2.07088 R43 2.06192 -0.00006 -0.00024 0.00038 0.00013 2.06205 R44 2.89595 -0.00016 0.00006 -0.00042 -0.00036 2.89559 R45 2.05760 0.00012 -0.00014 0.00032 0.00018 2.05778 R46 2.06985 -0.00004 0.00006 -0.00016 -0.00011 2.06974 R47 2.06981 0.00002 -0.00010 0.00018 0.00008 2.06988 R48 3.57802 -0.00018 0.00039 -0.00160 -0.00120 3.57683 R49 3.54266 0.00001 0.00193 -0.00208 -0.00015 3.54251 R50 3.47973 0.00038 -0.00060 0.00094 0.00035 3.48008 R51 3.45380 0.00015 0.00049 -0.00019 0.00029 3.45409 R52 2.87699 0.00016 0.00035 -0.00020 0.00015 2.87714 R53 2.06816 -0.00001 0.00000 0.00003 0.00003 2.06819 R54 2.06586 0.00002 0.00025 -0.00026 -0.00002 2.06584 R55 2.06574 0.00006 0.00014 -0.00006 0.00007 2.06581 R56 2.06671 0.00005 0.00012 -0.00003 0.00009 2.06680 A1 1.87460 0.00029 0.00028 0.00041 0.00070 1.87530 A2 1.87281 -0.00020 0.00057 -0.00003 0.00052 1.87333 A3 2.00929 0.00053 0.00032 0.00239 0.00274 2.01203 A4 1.85995 -0.00001 0.00035 -0.00208 -0.00173 1.85822 A5 1.91742 -0.00076 -0.00194 -0.00066 -0.00262 1.91480 A6 1.92322 0.00013 0.00046 -0.00034 0.00012 1.92334 A7 2.03525 -0.00015 -0.00114 0.00146 0.00033 2.03558 A8 1.92391 0.00094 0.00308 -0.00202 0.00106 1.92497 A9 1.86463 -0.00008 0.00208 -0.00095 0.00113 1.86576 A10 2.03721 -0.00093 -0.00300 -0.00223 -0.00524 2.03197 A11 1.77811 0.00011 -0.00049 0.00074 0.00026 1.77836 A12 1.79137 0.00015 -0.00027 0.00385 0.00360 1.79497 A13 1.96918 -0.00081 0.00000 -0.00256 -0.00256 1.96662 A14 1.89713 0.00036 0.00101 0.00220 0.00321 1.90034 A15 1.94466 0.00057 -0.00008 -0.00027 -0.00034 1.94432 A16 1.98689 0.00089 0.00117 0.00440 0.00556 1.99245 A17 1.83442 -0.00010 -0.00064 -0.00060 -0.00124 1.83318 A18 1.82613 -0.00090 -0.00169 -0.00339 -0.00507 1.82105 A19 2.16595 0.00077 0.00107 0.00177 0.00288 2.16883 A20 2.05157 -0.00112 -0.00025 -0.00282 -0.00302 2.04856 A21 2.05750 0.00034 -0.00053 -0.00079 -0.00126 2.05624 A22 1.81254 -0.00005 -0.00090 0.00073 -0.00018 1.81236 A23 2.04363 0.00079 0.00110 0.00096 0.00211 2.04574 A24 1.95273 -0.00043 -0.00098 0.00057 -0.00042 1.95231 A25 1.85564 -0.00013 0.00112 -0.00237 -0.00126 1.85438 A26 1.86748 0.00006 0.00090 -0.00210 -0.00120 1.86628 A27 1.91798 -0.00026 -0.00105 0.00157 0.00051 1.91848 A28 2.19432 -0.00046 0.00104 -0.00081 0.00022 2.19454 A29 2.02463 0.00030 -0.00025 0.00044 0.00020 2.02482 A30 2.05773 0.00015 -0.00098 0.00076 -0.00020 2.05752 A31 1.97758 0.00027 0.00033 0.00109 0.00142 1.97900 A32 1.93296 0.00004 0.00023 -0.00031 -0.00009 1.93287 A33 1.91248 -0.00021 -0.00076 -0.00014 -0.00091 1.91157 A34 1.88829 -0.00009 0.00011 0.00013 0.00025 1.88854 A35 1.87756 0.00004 0.00043 -0.00034 0.00008 1.87764 A36 1.87117 -0.00006 -0.00036 -0.00051 -0.00086 1.87031 A37 1.96170 -0.00032 0.00023 -0.00381 -0.00359 1.95811 A38 1.89512 0.00046 0.00034 0.00289 0.00323 1.89835 A39 1.94475 -0.00001 0.00169 -0.00249 -0.00080 1.94395 A40 1.88272 -0.00006 -0.00098 0.00221 0.00124 1.88395 A41 1.90812 -0.00001 -0.00185 0.00152 -0.00034 1.90778 A42 1.86798 -0.00003 0.00051 0.00004 0.00056 1.86854 A43 2.21767 0.00021 0.00102 -0.00025 0.00077 2.21845 A44 2.16425 -0.00012 -0.00069 -0.00003 -0.00072 2.16354 A45 1.86095 -0.00008 0.00012 -0.00066 -0.00054 1.86041 A46 1.94862 0.00031 0.00109 -0.00058 0.00051 1.94913 A47 1.86296 -0.00014 -0.00158 0.00113 -0.00045 1.86251 A48 1.98526 -0.00026 0.00003 0.00033 0.00039 1.98565 A49 1.95831 -0.00013 -0.00015 -0.00081 -0.00096 1.95736 A50 1.78718 -0.00002 0.00074 -0.00102 -0.00028 1.78691 A51 1.92363 0.00024 -0.00004 0.00085 0.00080 1.92443 A52 1.81035 -0.00014 0.00019 0.00016 0.00035 1.81069 A53 1.92299 0.00000 -0.00100 -0.00004 -0.00104 1.92194 A54 1.95252 0.00006 0.00060 0.00029 0.00088 1.95340 A55 1.94750 0.00008 -0.00041 0.00037 -0.00004 1.94745 A56 1.94781 0.00011 0.00050 0.00072 0.00123 1.94904 A57 1.88321 -0.00010 0.00010 -0.00141 -0.00131 1.88190 A58 1.90085 0.00050 -0.00049 0.00095 0.00045 1.90130 A59 1.93124 -0.00015 0.00070 -0.00093 -0.00023 1.93101 A60 1.91203 -0.00012 -0.00038 0.00063 0.00025 1.91228 A61 1.93611 -0.00023 0.00022 -0.00064 -0.00042 1.93570 A62 1.90848 -0.00011 -0.00063 0.00095 0.00032 1.90880 A63 1.87487 0.00010 0.00056 -0.00093 -0.00037 1.87450 A64 2.02159 -0.00014 0.00064 0.00104 0.00169 2.02328 A65 1.89027 0.00008 -0.00018 -0.00004 -0.00022 1.89005 A66 1.86978 -0.00015 -0.00048 -0.00110 -0.00158 1.86820 A67 1.93803 -0.00012 0.00051 -0.00086 -0.00035 1.93768 A68 1.88599 0.00035 -0.00057 0.00101 0.00044 1.88643 A69 1.84939 -0.00002 -0.00002 -0.00016 -0.00017 1.84921 A70 1.81211 0.00017 0.00043 -0.00035 0.00009 1.81219 A71 1.96651 -0.00017 -0.00118 -0.00004 -0.00122 1.96528 A72 1.91684 0.00003 0.00170 -0.00080 0.00090 1.91774 A73 1.95331 -0.00003 -0.00087 0.00135 0.00048 1.95380 A74 1.94318 0.00004 0.00077 -0.00059 0.00018 1.94336 A75 1.87289 -0.00004 -0.00075 0.00036 -0.00039 1.87249 A76 1.91380 -0.00009 0.00011 -0.00063 -0.00052 1.91328 A77 1.92545 0.00000 -0.00043 0.00103 0.00060 1.92605 A78 1.98379 -0.00002 -0.00049 0.00035 -0.00014 1.98365 A79 1.88212 0.00003 0.00006 0.00011 0.00017 1.88229 A80 1.87370 0.00005 0.00037 -0.00039 -0.00002 1.87368 A81 1.88161 0.00002 0.00043 -0.00051 -0.00008 1.88153 A82 1.67119 0.00003 0.00051 0.00038 0.00090 1.67209 A83 1.96228 0.00004 -0.00023 -0.00019 -0.00042 1.96185 A84 2.04161 -0.00020 -0.00126 -0.00034 -0.00161 2.04000 A85 1.92930 0.00009 0.00115 -0.00063 0.00052 1.92982 A86 1.99609 0.00015 0.00029 0.00093 0.00123 1.99732 A87 1.86083 -0.00008 -0.00027 -0.00014 -0.00040 1.86043 A88 1.98370 -0.00008 -0.00084 0.00103 0.00019 1.98389 A89 1.91655 -0.00011 0.00034 -0.00112 -0.00078 1.91577 A90 1.93014 0.00011 -0.00014 0.00078 0.00063 1.93078 A91 1.87637 0.00011 0.00067 -0.00062 0.00005 1.87642 A92 1.87716 -0.00004 0.00008 -0.00034 -0.00026 1.87690 A93 1.87600 0.00001 -0.00006 0.00023 0.00017 1.87616 A94 1.95068 0.00038 -0.00031 -0.00164 -0.00199 1.94869 A95 2.00545 -0.00009 0.00200 -0.00337 -0.00139 2.00406 A96 1.85686 0.00051 0.00273 0.00285 0.00559 1.86245 A97 1.90174 -0.00071 -0.00250 -0.00313 -0.00563 1.89610 A98 1.88959 -0.00040 -0.00215 0.00306 0.00092 1.89051 A99 1.85331 0.00033 0.00011 0.00310 0.00326 1.85657 A100 1.71664 -0.00005 0.00009 -0.00122 -0.00101 1.71563 A101 1.66927 -0.00015 0.00064 -0.00002 0.00069 1.66996 A102 1.90851 -0.00022 -0.00165 0.00151 -0.00009 1.90842 A103 1.87373 0.00013 -0.00034 0.00122 0.00086 1.87459 A104 1.90897 0.00012 0.00153 -0.00129 0.00023 1.90920 A105 1.94408 -0.00011 0.00053 -0.00092 -0.00040 1.94368 A106 1.92745 0.00009 -0.00017 -0.00004 -0.00022 1.92722 A107 1.90010 -0.00001 0.00014 -0.00048 -0.00034 1.89977 A108 1.86290 0.00024 -0.00080 0.00237 0.00160 1.86450 A109 1.92470 0.00008 0.00028 0.00065 0.00094 1.92564 A110 1.87667 -0.00005 0.00006 0.00014 0.00019 1.87686 A111 1.94643 -0.00023 -0.00068 0.00013 -0.00055 1.94588 A112 1.95162 -0.00005 0.00041 -0.00145 -0.00105 1.95057 A113 1.90014 0.00003 0.00072 -0.00174 -0.00102 1.89912 D1 1.86932 -0.00010 -0.00032 0.00948 0.00916 1.87849 D2 -0.50627 0.00046 0.00207 0.01361 0.01569 -0.49059 D3 -2.44013 -0.00010 -0.00015 0.01055 0.01042 -2.42971 D4 -2.41989 -0.00007 0.00050 0.00726 0.00776 -2.41213 D5 1.48770 0.00049 0.00289 0.01139 0.01428 1.50198 D6 -0.44616 -0.00007 0.00067 0.00833 0.00902 -0.43714 D7 -0.27221 0.00031 0.00175 0.00842 0.01018 -0.26203 D8 -2.64781 0.00087 0.00415 0.01254 0.01670 -2.63111 D9 1.70152 0.00030 0.00193 0.00949 0.01144 1.71296 D10 1.68692 0.00010 -0.00161 -0.00302 -0.00461 1.68231 D11 -1.32913 0.00015 0.00014 -0.00678 -0.00662 -1.33575 D12 -0.43155 -0.00007 -0.00071 -0.00474 -0.00544 -0.43699 D13 2.83559 -0.00002 0.00103 -0.00850 -0.00746 2.82813 D14 -2.47569 0.00033 -0.00026 -0.00160 -0.00185 -2.47754 D15 0.79145 0.00037 0.00149 -0.00536 -0.00387 0.78758 D16 -0.88541 -0.00036 -0.00563 -0.00269 -0.00831 -0.89372 D17 1.33566 0.00049 -0.00328 0.00291 -0.00037 1.33530 D18 -2.94416 -0.00007 -0.00478 -0.00004 -0.00480 -2.94897 D19 1.44038 -0.00011 -0.00544 -0.00685 -0.01228 1.42810 D20 -2.62173 0.00074 -0.00310 -0.00124 -0.00434 -2.62606 D21 -0.61837 0.00018 -0.00459 -0.00420 -0.00878 -0.62714 D22 -2.90780 -0.00026 -0.00730 -0.00272 -0.01001 -2.91781 D23 -0.68673 0.00059 -0.00495 0.00288 -0.00207 -0.68879 D24 1.31663 0.00003 -0.00644 -0.00007 -0.00650 1.31013 D25 3.09900 -0.00021 0.00358 0.00939 0.01298 3.11198 D26 0.92034 0.00052 0.00564 0.01778 0.02344 0.94378 D27 -1.12499 -0.00018 0.00248 0.01393 0.01641 -1.10858 D28 0.72436 -0.00003 0.00507 0.01174 0.01680 0.74116 D29 -1.45430 0.00070 0.00714 0.02012 0.02726 -1.42704 D30 2.78355 0.00000 0.00397 0.01627 0.02023 2.80378 D31 -1.20300 0.00015 0.00708 0.00941 0.01651 -1.18649 D32 2.90153 0.00088 0.00915 0.01780 0.02697 2.92850 D33 0.85620 0.00018 0.00599 0.01395 0.01994 0.87614 D34 2.29103 0.00006 0.00272 -0.00389 -0.00115 2.28988 D35 -0.99070 -0.00008 0.00684 -0.01961 -0.01277 -1.00348 D36 0.11829 -0.00048 0.00038 -0.00835 -0.00796 0.11034 D37 3.11974 -0.00062 0.00449 -0.02407 -0.01958 3.10016 D38 -1.86978 0.00022 0.00222 -0.00608 -0.00385 -1.87363 D39 1.13167 0.00008 0.00633 -0.02180 -0.01547 1.11619 D40 -1.14134 0.00013 -0.00191 -0.00332 -0.00524 -1.14658 D41 3.01629 0.00003 -0.00246 -0.00403 -0.00651 3.00978 D42 0.95557 0.00021 -0.00169 -0.00313 -0.00484 0.95074 D43 1.06958 0.00001 -0.00021 -0.00165 -0.00183 1.06775 D44 -1.05596 -0.00009 -0.00076 -0.00236 -0.00310 -1.05907 D45 -3.11668 0.00009 0.00002 -0.00146 -0.00143 -3.11811 D46 3.06259 -0.00022 -0.00142 -0.00227 -0.00369 3.05890 D47 0.93704 -0.00032 -0.00197 -0.00299 -0.00496 0.93208 D48 -1.12368 -0.00015 -0.00120 -0.00209 -0.00329 -1.12696 D49 0.76316 -0.00001 0.00254 -0.00350 -0.00096 0.76220 D50 2.95300 -0.00020 0.00356 -0.00390 -0.00034 2.95267 D51 -1.34234 -0.00026 0.00322 -0.00465 -0.00143 -1.34377 D52 -1.37512 0.00072 0.00298 0.00015 0.00313 -1.37200 D53 0.81472 0.00053 0.00400 -0.00025 0.00375 0.81847 D54 2.80257 0.00047 0.00366 -0.00100 0.00265 2.80522 D55 2.81004 0.00018 0.00272 -0.00298 -0.00025 2.80979 D56 -1.28329 -0.00002 0.00374 -0.00338 0.00037 -1.28293 D57 0.70455 -0.00007 0.00340 -0.00413 -0.00073 0.70382 D58 2.12301 -0.00018 0.00689 -0.00364 0.00324 2.12624 D59 -2.12125 0.00005 0.00825 -0.00556 0.00267 -2.11858 D60 0.11488 -0.00002 0.00678 -0.00185 0.00493 0.11981 D61 -0.87801 0.00007 0.00276 0.01228 0.01504 -0.86297 D62 1.16093 0.00030 0.00412 0.01036 0.01447 1.17540 D63 -2.88613 0.00023 0.00265 0.01406 0.01673 -2.86940 D64 -0.66771 -0.00031 -0.00496 0.00499 0.00004 -0.66767 D65 -2.81362 -0.00025 -0.00439 0.00559 0.00121 -2.81240 D66 1.34423 -0.00029 -0.00325 0.00352 0.00028 1.34451 D67 1.34755 -0.00001 -0.00467 0.00478 0.00012 1.34767 D68 -0.79836 0.00005 -0.00410 0.00538 0.00129 -0.79706 D69 -2.92370 0.00000 -0.00296 0.00331 0.00036 -2.92334 D70 -2.92046 -0.00014 -0.00353 0.00182 -0.00172 -2.92217 D71 1.21682 -0.00008 -0.00296 0.00242 -0.00054 1.21628 D72 -0.90852 -0.00013 -0.00183 0.00035 -0.00147 -0.90999 D73 0.09075 0.00061 0.00641 -0.00611 0.00030 0.09105 D74 -2.70853 0.00060 0.00451 -0.00211 0.00240 -2.70613 D75 3.10465 0.00057 0.00468 -0.00232 0.00237 3.10703 D76 0.30538 0.00056 0.00278 0.00168 0.00447 0.30985 D77 1.08576 0.00005 -0.00065 0.00254 0.00188 1.08764 D78 -1.04681 0.00010 -0.00106 0.00331 0.00225 -1.04456 D79 -3.11075 0.00014 -0.00194 0.00464 0.00269 -3.10806 D80 -0.99567 0.00002 0.00020 0.00023 0.00043 -0.99524 D81 -3.12823 0.00007 -0.00020 0.00100 0.00080 -3.12744 D82 1.09100 0.00011 -0.00109 0.00232 0.00124 1.09224 D83 -3.04874 -0.00021 -0.00164 -0.00015 -0.00179 -3.05053 D84 1.10188 -0.00016 -0.00204 0.00062 -0.00142 1.10046 D85 -0.96207 -0.00012 -0.00293 0.00194 -0.00098 -0.96305 D86 -0.95684 -0.00002 -0.00319 -0.01023 -0.01341 -0.97025 D87 1.27840 -0.00041 -0.00273 -0.01830 -0.02103 1.25737 D88 -2.99635 -0.00061 -0.00502 -0.01465 -0.01965 -3.01600 D89 1.13182 0.00031 -0.00327 -0.00750 -0.01077 1.12105 D90 -2.91613 -0.00008 -0.00281 -0.01558 -0.01839 -2.93452 D91 -0.90769 -0.00028 -0.00510 -0.01192 -0.01702 -0.92470 D92 -3.12593 0.00023 -0.00417 -0.00544 -0.00961 -3.13554 D93 -0.89069 -0.00016 -0.00371 -0.01352 -0.01723 -0.90793 D94 1.11775 -0.00036 -0.00600 -0.00986 -0.01585 1.10189 D95 -2.38222 0.00019 -0.00058 0.00389 0.00330 -2.37892 D96 -0.26528 0.00017 -0.00199 0.00527 0.00328 -0.26200 D97 1.82147 0.00003 -0.00255 0.00516 0.00260 1.82408 D98 0.46471 0.00018 0.00089 0.00053 0.00141 0.46612 D99 2.58165 0.00016 -0.00053 0.00192 0.00139 2.58305 D100 -1.61478 0.00002 -0.00109 0.00181 0.00072 -1.61406 D101 2.03086 0.00003 0.00264 -0.00469 -0.00203 2.02882 D102 -2.24468 0.00016 0.00412 -0.00526 -0.00113 -2.24580 D103 -0.08279 -0.00009 0.00249 -0.00591 -0.00341 -0.08620 D104 -0.82742 -0.00003 0.00088 -0.00142 -0.00054 -0.82796 D105 1.18023 0.00010 0.00236 -0.00199 0.00037 1.18060 D106 -2.94107 -0.00015 0.00073 -0.00264 -0.00192 -2.94299 D107 1.50217 -0.00001 0.00374 -0.00116 0.00259 1.50476 D108 -2.69447 0.00001 0.00287 -0.00066 0.00223 -2.69224 D109 -0.59964 -0.00008 0.00271 -0.00228 0.00045 -0.59919 D110 -2.69044 -0.00005 0.00237 -0.00068 0.00170 -2.68874 D111 -0.60389 -0.00004 0.00151 -0.00017 0.00134 -0.60255 D112 1.49094 -0.00013 0.00135 -0.00179 -0.00044 1.49050 D113 -0.62823 0.00015 0.00268 -0.00065 0.00203 -0.62620 D114 1.45832 0.00017 0.00182 -0.00014 0.00167 1.45999 D115 -2.73004 0.00008 0.00166 -0.00176 -0.00011 -2.73014 D116 -1.22780 -0.00015 -0.00381 0.00247 -0.00133 -1.22913 D117 3.02088 -0.00024 -0.00414 0.00269 -0.00144 3.01944 D118 0.92072 -0.00031 -0.00485 0.00268 -0.00217 0.91856 D119 0.87743 0.00008 -0.00199 0.00129 -0.00070 0.87674 D120 -1.15707 -0.00001 -0.00232 0.00151 -0.00081 -1.15788 D121 3.02595 -0.00008 -0.00303 0.00150 -0.00153 3.02443 D122 2.96407 0.00002 -0.00177 0.00018 -0.00159 2.96248 D123 0.92956 -0.00006 -0.00211 0.00041 -0.00170 0.92786 D124 -1.17060 -0.00013 -0.00282 0.00040 -0.00242 -1.17302 D125 0.11358 -0.00007 -0.00200 0.00014 -0.00186 0.11172 D126 -2.01218 0.00004 -0.00038 -0.00032 -0.00070 -2.01287 D127 2.17494 0.00008 0.00064 -0.00129 -0.00065 2.17429 D128 -1.95615 -0.00003 -0.00072 -0.00009 -0.00080 -1.95695 D129 2.20128 0.00008 0.00090 -0.00054 0.00035 2.20163 D130 0.10522 0.00013 0.00192 -0.00152 0.00040 0.10561 D131 2.21857 -0.00003 -0.00092 0.00096 0.00005 2.21862 D132 0.09281 0.00008 0.00070 0.00050 0.00121 0.09402 D133 -2.00325 0.00013 0.00173 -0.00048 0.00125 -2.00200 D134 -0.99831 0.00002 0.00093 0.00373 0.00465 -0.99365 D135 3.11964 0.00013 0.00023 0.00368 0.00391 3.12355 D136 1.09842 0.00000 0.00031 0.00375 0.00405 1.10247 D137 1.13131 0.00003 0.00162 0.00278 0.00440 1.13571 D138 -1.03393 0.00013 0.00092 0.00273 0.00365 -1.03027 D139 -3.05514 0.00000 0.00100 0.00280 0.00380 -3.05135 D140 -3.08718 -0.00006 0.00206 0.00183 0.00389 -3.08329 D141 1.03077 0.00004 0.00136 0.00179 0.00314 1.03391 D142 -0.99045 -0.00008 0.00143 0.00185 0.00329 -0.98716 D143 1.29618 -0.00010 0.00243 -0.00052 0.00190 1.29809 D144 3.14085 0.00000 0.00354 -0.00050 0.00304 -3.13929 D145 -0.96304 0.00019 0.00445 0.00017 0.00462 -0.95842 D146 -2.91658 -0.00012 0.00231 -0.00015 0.00216 -2.91442 D147 -1.07191 -0.00001 0.00342 -0.00012 0.00330 -1.06861 D148 1.10739 0.00018 0.00432 0.00055 0.00487 1.11226 D149 -0.80088 -0.00010 0.00220 0.00020 0.00240 -0.79848 D150 1.04379 0.00001 0.00332 0.00022 0.00354 1.04733 D151 -3.06010 0.00020 0.00422 0.00089 0.00512 -3.05499 D152 0.98579 0.00002 -0.00382 0.00059 -0.00323 0.98256 D153 3.08818 0.00002 -0.00327 -0.00033 -0.00360 3.08458 D154 -1.12754 0.00004 -0.00323 -0.00027 -0.00349 -1.13103 D155 -0.94686 0.00001 -0.00385 -0.00035 -0.00420 -0.95106 D156 1.15554 0.00001 -0.00330 -0.00126 -0.00457 1.15097 D157 -3.06018 0.00003 -0.00325 -0.00120 -0.00446 -3.06464 D158 -3.08472 -0.00015 -0.00531 -0.00005 -0.00535 -3.09007 D159 -0.98232 -0.00014 -0.00476 -0.00096 -0.00572 -0.98805 D160 1.08514 -0.00012 -0.00472 -0.00090 -0.00561 1.07953 D161 -2.18090 -0.00042 0.00520 -0.00311 0.00208 -2.17882 D162 1.89821 -0.00027 0.00616 0.00426 0.01042 1.90863 D163 -0.13356 0.00038 0.00982 0.00060 0.01042 -0.12313 D164 2.67141 -0.00005 -0.00315 -0.00402 -0.00716 2.66425 D165 -1.51264 0.00046 -0.00316 -0.00274 -0.00591 -1.51854 D166 0.52729 -0.00039 -0.00705 -0.00327 -0.01032 0.51697 D167 -0.42020 -0.00022 -0.00974 0.00277 -0.00697 -0.42717 D168 -2.53166 -0.00005 -0.00923 0.00228 -0.00695 -2.53861 D169 1.69248 -0.00018 -0.01003 0.00286 -0.00716 1.68532 D170 -0.84234 0.00019 0.00096 0.00570 0.00664 -0.83570 D171 1.27472 0.00010 -0.00019 0.00770 0.00750 1.28222 D172 -2.93902 0.00015 0.00088 0.00605 0.00692 -2.93210 D173 0.83701 0.00007 0.00587 -0.00494 0.00094 0.83796 D174 -1.26619 -0.00004 0.00642 -0.00732 -0.00090 -1.26709 D175 2.88479 0.00013 0.00569 -0.00413 0.00156 2.88636 D176 2.90515 0.00003 0.00473 -0.00304 0.00170 2.90686 D177 0.80196 -0.00009 0.00528 -0.00542 -0.00014 0.80182 D178 -1.33025 0.00008 0.00455 -0.00223 0.00233 -1.32793 D179 -1.26442 0.00001 0.00514 -0.00429 0.00086 -1.26356 D180 2.91557 -0.00011 0.00569 -0.00667 -0.00098 2.91459 D181 0.78336 0.00006 0.00496 -0.00347 0.00148 0.78484 Item Value Threshold Converged? Maximum Force 0.001830 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.121257 0.001800 NO RMS Displacement 0.021137 0.001200 NO Predicted change in Energy=-1.149721D-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 6 0 0.198874 -0.763819 1.449176 2 6 0 0.906560 0.561765 0.962027 3 1 0 0.491155 -1.561409 0.764296 4 1 0 0.623657 -1.020773 2.423636 5 6 0 -0.024317 1.658963 0.282498 6 6 0 -0.902167 1.077466 -0.850277 7 6 0 -2.420665 1.317004 -0.982538 8 6 0 -1.296788 -0.696022 1.537831 9 6 0 -0.818584 2.391688 1.384197 10 6 0 2.942016 1.491732 -0.311285 11 8 0 -0.327624 0.521550 -1.779798 12 6 0 -2.156411 -1.111627 0.597201 13 1 0 -2.528197 1.778441 -1.970771 14 6 0 -3.348683 0.052549 -0.985287 15 6 0 -2.711057 -1.123034 -1.765091 16 6 0 2.028358 2.318960 -1.212117 17 6 0 0.825955 2.788319 -0.400211 18 1 0 1.709602 1.734205 -2.078608 19 1 0 2.575711 3.191159 -1.588542 20 1 0 0.154017 3.403166 -1.011690 21 1 0 1.190612 3.444718 0.400237 22 6 0 -1.819779 -1.834040 -0.700316 23 1 0 -4.306432 0.365151 -1.418787 24 6 0 -4.633298 -1.700178 0.378556 25 1 0 -3.490177 -1.788044 -2.145903 26 1 0 -2.123837 -0.776557 -2.614643 27 1 0 -0.761011 -1.774427 -0.950234 28 1 0 -2.074439 -2.897101 -0.612139 29 6 0 -3.573888 -0.571006 0.439635 30 6 0 -4.057039 0.425554 1.498554 31 1 0 -4.779626 -2.121513 1.378384 32 1 0 -5.595673 -1.301908 0.037778 33 1 0 -4.358995 -2.522484 -0.284217 34 1 0 -3.416345 1.300147 1.600347 35 1 0 -5.061008 0.780530 1.242365 36 1 0 -4.118346 -0.054848 2.481008 37 1 0 -2.782037 2.040979 -0.253421 38 6 0 2.245749 0.221437 0.214880 39 1 0 1.255375 1.086539 1.861487 40 1 0 3.231395 2.102123 0.554432 41 1 0 3.863481 1.211088 -0.828205 42 16 0 2.068436 -1.007166 -1.213999 43 16 0 3.373607 -0.590447 1.473038 44 6 0 3.305735 -2.249674 -0.651256 45 6 0 4.322127 -1.573098 0.258274 46 1 0 3.783526 -2.663727 -1.544603 47 1 0 2.794212 -3.055699 -0.118577 48 1 0 4.998478 -0.927111 -0.307672 49 1 0 4.915853 -2.302722 0.816237 50 1 0 -1.699869 -0.163218 2.395234 51 1 0 -1.525693 1.752591 1.902813 52 1 0 -1.368060 3.241074 0.966230 53 1 0 -0.125201 2.791414 2.130571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4286654 0.1750817 0.1608066 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 2571.2341666300 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 = 2571.1521609957 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= 1.47D-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= 0.999997 0.002129 0.000682 0.001383 Ang= 0.30 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= 25737123. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 2902 977. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2831 2296. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88430937 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 6 0.000030587 0.000319783 0.000069159 2 6 -0.000015150 0.000211011 -0.000232882 3 1 -0.000110267 0.000025706 -0.000001375 4 1 -0.000053872 -0.000081037 0.000082223 5 6 0.000032792 0.000176863 -0.000010992 6 6 -0.000412736 -0.000593630 -0.000157630 7 6 0.000127868 -0.000091530 0.000316768 8 6 -0.000177078 -0.000113959 0.000245175 9 6 -0.000170666 0.000132641 0.000121321 10 6 0.000012015 -0.000083382 0.000074601 11 8 -0.000575736 0.000391584 0.000028086 12 6 -0.000053791 0.000060233 -0.000344510 13 1 0.000132644 -0.000032810 -0.000027495 14 6 -0.000175261 -0.000037617 0.000045046 15 6 0.000048913 -0.000262322 0.000053316 16 6 -0.000249019 -0.000043087 -0.000136234 17 6 0.000176037 -0.000193179 -0.000137727 18 1 -0.000008332 -0.000044527 -0.000061431 19 1 -0.000060493 0.000034220 -0.000032538 20 1 0.000000656 0.000042004 0.000016324 21 1 0.000015776 -0.000004360 0.000087602 22 6 0.000167970 0.000071242 0.000086402 23 1 0.000036822 -0.000028899 -0.000085974 24 6 -0.000023237 0.000126044 0.000055986 25 1 -0.000004131 -0.000031485 -0.000090722 26 1 0.000032079 -0.000053351 -0.000015213 27 1 -0.000129910 0.000036629 0.000020605 28 1 0.000102873 -0.000054815 0.000097141 29 6 -0.000105464 0.000033759 -0.000038629 30 6 0.000095233 0.000118669 0.000023579 31 1 -0.000029133 0.000019967 -0.000022159 32 1 0.000026698 0.000002355 -0.000034116 33 1 -0.000039312 0.000023909 -0.000075981 34 1 0.000130432 -0.000041075 -0.000143500 35 1 -0.000024907 0.000000244 -0.000003922 36 1 0.000004492 -0.000035272 -0.000001048 37 1 0.000058428 0.000172991 -0.000118527 38 6 0.000306798 -0.000019764 -0.000263365 39 1 0.000093030 -0.000201233 -0.000075123 40 1 0.000025257 0.000076111 0.000071083 41 1 0.000130186 0.000106072 0.000095732 42 16 0.000425997 0.000188691 0.000361486 43 16 -0.000072386 -0.000220921 -0.000066273 44 6 0.000096370 0.000076116 0.000022180 45 6 0.000080715 -0.000132596 -0.000133787 46 1 0.000031613 0.000014816 -0.000025790 47 1 0.000048960 0.000067984 0.000024846 48 1 -0.000012572 -0.000113427 0.000034607 49 1 0.000038719 0.000063896 -0.000026262 50 1 0.000076982 -0.000017882 0.000127675 51 1 -0.000106925 0.000009099 0.000113128 52 1 -0.000011573 -0.000018364 0.000044786 53 1 0.000035007 -0.000052114 0.000044349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593630 RMS 0.000140273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000711397 RMS 0.000162843 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 3 6 7 8 9 DE= -6.58D-05 DEPred=-1.15D-04 R= 5.73D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 3.0000D-01 3.2393D-01 Trust test= 5.73D-01 RLast= 1.08D-01 DXMaxT set to 3.00D-01 ITU= 1 1 -1 0 -1 -1 1 1 0 Eigenvalues --- 0.00229 0.00232 0.00276 0.00340 0.00375 Eigenvalues --- 0.00445 0.00577 0.00739 0.00823 0.00918 Eigenvalues --- 0.01084 0.01354 0.01406 0.01717 0.01893 Eigenvalues --- 0.02130 0.02351 0.02845 0.02933 0.03267 Eigenvalues --- 0.03454 0.03695 0.03979 0.04054 0.04150 Eigenvalues --- 0.04221 0.04338 0.04418 0.04577 0.04789 Eigenvalues --- 0.04816 0.04883 0.04964 0.05070 0.05149 Eigenvalues --- 0.05173 0.05188 0.05221 0.05460 0.05529 Eigenvalues --- 0.05592 0.05602 0.05607 0.05676 0.05818 Eigenvalues --- 0.05844 0.05893 0.06148 0.06315 0.06603 Eigenvalues --- 0.06768 0.06863 0.07067 0.07674 0.07800 Eigenvalues --- 0.07962 0.08031 0.08172 0.08265 0.08844 Eigenvalues --- 0.08860 0.09279 0.09386 0.09710 0.09729 Eigenvalues --- 0.09965 0.10084 0.10283 0.10589 0.10858 Eigenvalues --- 0.11037 0.11151 0.11188 0.12017 0.12554 Eigenvalues --- 0.13080 0.13707 0.15664 0.15815 0.15946 Eigenvalues --- 0.15966 0.15987 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.16033 0.16141 0.16418 0.17218 Eigenvalues --- 0.18872 0.20001 0.20036 0.20342 0.20684 Eigenvalues --- 0.21479 0.22078 0.22398 0.23859 0.24340 Eigenvalues --- 0.24841 0.25066 0.25314 0.25448 0.25707 Eigenvalues --- 0.26411 0.26933 0.27123 0.27315 0.27697 Eigenvalues --- 0.27776 0.28414 0.28777 0.28812 0.29367 Eigenvalues --- 0.29510 0.29961 0.30418 0.30903 0.32366 Eigenvalues --- 0.33248 0.33571 0.33714 0.33749 0.33775 Eigenvalues --- 0.33830 0.33846 0.33963 0.33965 0.34008 Eigenvalues --- 0.34027 0.34048 0.34063 0.34072 0.34078 Eigenvalues --- 0.34109 0.34114 0.34155 0.34209 0.34268 Eigenvalues --- 0.34331 0.34349 0.34392 0.34429 0.34503 Eigenvalues --- 0.34714 0.35003 0.35160 0.35248 0.36117 Eigenvalues --- 0.42892 0.53870 0.88259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.18668758D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59569 0.27774 0.05356 0.07301 Iteration 1 RMS(Cart)= 0.01340611 RMS(Int)= 0.00004725 Iteration 2 RMS(Cart)= 0.00008593 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98511 0.00033 -0.00017 0.00136 0.00119 2.98630 R2 2.06200 -0.00008 0.00004 -0.00021 -0.00017 2.06183 R3 2.06667 -0.00012 -0.00019 -0.00005 -0.00024 2.06643 R4 2.83425 0.00019 -0.00005 0.00040 0.00035 2.83460 R5 3.00706 0.00050 0.00027 0.00103 0.00129 3.00835 R6 2.96842 0.00071 -0.00019 0.00234 0.00215 2.97057 R7 2.07534 -0.00003 -0.00009 -0.00003 -0.00012 2.07522 R8 2.92263 0.00007 0.00048 -0.00075 -0.00027 2.92236 R9 2.91624 0.00008 0.00024 -0.00013 0.00011 2.91635 R10 2.96663 0.00019 0.00056 -0.00136 -0.00079 2.96584 R11 2.91576 -0.00046 0.00000 -0.00091 -0.00091 2.91485 R12 2.31686 -0.00059 -0.00004 -0.00056 -0.00060 2.31626 R13 2.07103 0.00000 -0.00009 0.00006 -0.00003 2.07101 R14 2.96396 -0.00028 0.00032 -0.00139 -0.00107 2.96289 R15 2.05828 0.00011 0.00019 -0.00015 0.00004 2.05831 R16 2.53284 -0.00011 -0.00007 -0.00021 -0.00027 2.53257 R17 2.05407 -0.00013 0.00000 -0.00025 -0.00025 2.05382 R18 2.05051 0.00011 0.00010 0.00002 0.00012 2.05063 R19 2.06843 0.00001 0.00004 -0.00010 -0.00006 2.06838 R20 2.06805 -0.00005 -0.00004 -0.00008 -0.00012 2.06793 R21 2.88490 0.00029 0.00002 0.00027 0.00030 2.88520 R22 2.91244 -0.00007 0.00086 -0.00097 -0.00012 2.91232 R23 2.07507 -0.00003 -0.00004 -0.00005 -0.00009 2.07498 R24 2.06583 0.00007 0.00002 0.00000 0.00002 2.06585 R25 2.87757 0.00025 0.00034 0.00007 0.00041 2.87798 R26 2.88227 -0.00001 0.00019 -0.00018 0.00001 2.88228 R27 2.92551 0.00017 0.00028 -0.00011 0.00017 2.92568 R28 2.07261 -0.00005 -0.00012 0.00009 -0.00004 2.07258 R29 2.96990 0.00012 0.00020 0.00052 0.00072 2.97063 R30 2.94800 0.00027 -0.00029 0.00116 0.00087 2.94887 R31 2.06516 -0.00009 -0.00004 -0.00018 -0.00022 2.06493 R32 2.05851 0.00007 -0.00001 0.00007 0.00006 2.05857 R33 2.88161 -0.00003 -0.00004 -0.00060 -0.00064 2.88097 R34 2.06521 -0.00004 -0.00017 0.00029 0.00012 2.06534 R35 2.07183 -0.00001 -0.00003 0.00003 0.00000 2.07183 R36 2.07306 -0.00003 -0.00002 -0.00006 -0.00008 2.07298 R37 2.07401 -0.00008 0.00001 -0.00022 -0.00022 2.07380 R38 2.05885 -0.00013 0.00002 -0.00024 -0.00023 2.05862 R39 2.07244 0.00008 -0.00007 0.00029 0.00022 2.07266 R40 2.92823 0.00001 0.00003 -0.00002 0.00001 2.92824 R41 2.06887 0.00002 0.00000 -0.00002 -0.00001 2.06886 R42 2.07088 -0.00003 -0.00007 0.00004 -0.00003 2.07085 R43 2.06205 -0.00008 -0.00014 -0.00001 -0.00015 2.06191 R44 2.89559 -0.00004 0.00016 -0.00043 -0.00028 2.89531 R45 2.05778 0.00017 -0.00012 0.00049 0.00037 2.05815 R46 2.06974 0.00002 0.00006 -0.00008 -0.00002 2.06972 R47 2.06988 -0.00004 -0.00007 0.00002 -0.00005 2.06983 R48 3.57683 0.00041 0.00062 0.00061 0.00123 3.57805 R49 3.54251 -0.00012 0.00087 -0.00144 -0.00058 3.54193 R50 3.48008 0.00020 -0.00040 0.00171 0.00131 3.48139 R51 3.45409 -0.00001 0.00007 0.00014 0.00021 3.45430 R52 2.87714 -0.00004 0.00009 0.00012 0.00021 2.87735 R53 2.06819 -0.00001 -0.00001 0.00001 0.00000 2.06819 R54 2.06584 0.00006 0.00011 -0.00007 0.00003 2.06588 R55 2.06581 0.00007 0.00003 0.00006 0.00009 2.06590 R56 2.06680 0.00007 0.00002 0.00010 0.00012 2.06692 A1 1.87530 -0.00001 -0.00014 -0.00007 -0.00020 1.87510 A2 1.87333 0.00017 -0.00004 0.00029 0.00024 1.87357 A3 2.01203 -0.00015 -0.00095 0.00090 -0.00004 2.01199 A4 1.85822 -0.00001 0.00078 -0.00074 0.00004 1.85826 A5 1.91480 0.00006 0.00029 -0.00086 -0.00058 1.91422 A6 1.92334 -0.00005 0.00018 0.00036 0.00054 1.92388 A7 2.03558 -0.00033 -0.00052 -0.00073 -0.00124 2.03434 A8 1.92497 0.00015 0.00073 -0.00099 -0.00025 1.92471 A9 1.86576 0.00026 0.00029 0.00134 0.00163 1.86739 A10 2.03197 0.00027 0.00104 0.00067 0.00171 2.03368 A11 1.77836 -0.00014 -0.00038 -0.00056 -0.00094 1.77742 A12 1.79497 -0.00022 -0.00155 0.00068 -0.00086 1.79411 A13 1.96662 0.00056 0.00116 0.00017 0.00134 1.96796 A14 1.90034 -0.00002 -0.00098 0.00183 0.00084 1.90118 A15 1.94432 -0.00033 0.00013 -0.00003 0.00010 1.94442 A16 1.99245 -0.00055 -0.00181 0.00125 -0.00056 1.99189 A17 1.83318 0.00003 0.00023 -0.00230 -0.00207 1.83111 A18 1.82105 0.00026 0.00135 -0.00120 0.00015 1.82120 A19 2.16883 -0.00044 -0.00067 0.00154 0.00090 2.16973 A20 2.04856 0.00060 0.00113 -0.00125 -0.00008 2.04847 A21 2.05624 -0.00015 0.00028 -0.00065 -0.00033 2.05590 A22 1.81236 -0.00008 -0.00029 0.00041 0.00011 1.81247 A23 2.04574 0.00013 -0.00040 -0.00038 -0.00077 2.04497 A24 1.95231 -0.00016 -0.00021 -0.00034 -0.00056 1.95175 A25 1.85438 0.00006 0.00087 -0.00060 0.00026 1.85464 A26 1.86628 0.00008 0.00082 0.00021 0.00103 1.86732 A27 1.91848 -0.00003 -0.00055 0.00072 0.00017 1.91865 A28 2.19454 0.00063 0.00030 0.00115 0.00144 2.19598 A29 2.02482 -0.00027 -0.00015 -0.00019 -0.00033 2.02449 A30 2.05752 -0.00036 -0.00029 -0.00080 -0.00108 2.05644 A31 1.97900 0.00000 -0.00043 0.00077 0.00034 1.97934 A32 1.93287 -0.00004 0.00012 -0.00052 -0.00040 1.93247 A33 1.91157 -0.00006 0.00003 -0.00052 -0.00049 1.91108 A34 1.88854 -0.00002 -0.00004 -0.00014 -0.00018 1.88836 A35 1.87764 0.00007 0.00013 0.00054 0.00068 1.87832 A36 1.87031 0.00005 0.00021 -0.00014 0.00007 1.87038 A37 1.95811 0.00036 0.00154 0.00088 0.00241 1.96052 A38 1.89835 -0.00019 -0.00114 0.00088 -0.00026 1.89809 A39 1.94395 0.00013 0.00098 -0.00017 0.00082 1.94477 A40 1.88395 -0.00013 -0.00086 -0.00069 -0.00156 1.88239 A41 1.90778 -0.00027 -0.00062 -0.00075 -0.00136 1.90642 A42 1.86854 0.00007 -0.00004 -0.00020 -0.00024 1.86830 A43 2.21845 0.00030 0.00008 0.00060 0.00067 2.21912 A44 2.16354 -0.00037 0.00008 -0.00188 -0.00179 2.16175 A45 1.86041 0.00007 0.00023 0.00080 0.00102 1.86143 A46 1.94913 0.00000 0.00018 -0.00151 -0.00133 1.94780 A47 1.86251 -0.00004 -0.00039 0.00022 -0.00017 1.86234 A48 1.98565 -0.00014 -0.00016 -0.00115 -0.00130 1.98435 A49 1.95736 0.00003 0.00033 0.00021 0.00054 1.95790 A50 1.78691 0.00008 0.00034 0.00089 0.00123 1.78814 A51 1.92443 0.00007 -0.00027 0.00135 0.00108 1.92551 A52 1.81069 -0.00002 -0.00009 0.00009 0.00001 1.81070 A53 1.92194 -0.00001 0.00000 -0.00031 -0.00031 1.92163 A54 1.95340 0.00001 -0.00011 -0.00004 -0.00014 1.95326 A55 1.94745 0.00002 -0.00011 0.00069 0.00059 1.94804 A56 1.94904 0.00001 -0.00027 0.00024 -0.00003 1.94901 A57 1.88190 -0.00001 0.00053 -0.00064 -0.00011 1.88179 A58 1.90130 -0.00015 -0.00036 -0.00024 -0.00061 1.90070 A59 1.93101 0.00009 0.00038 0.00036 0.00074 1.93175 A60 1.91228 0.00004 -0.00026 0.00004 -0.00021 1.91207 A61 1.93570 0.00009 0.00026 -0.00002 0.00024 1.93594 A62 1.90880 -0.00005 -0.00038 0.00006 -0.00031 1.90849 A63 1.87450 -0.00003 0.00034 -0.00020 0.00014 1.87464 A64 2.02328 0.00029 -0.00035 -0.00048 -0.00084 2.02244 A65 1.89005 -0.00014 -0.00001 -0.00073 -0.00074 1.88931 A66 1.86820 -0.00008 0.00041 -0.00031 0.00010 1.86830 A67 1.93768 0.00001 0.00033 -0.00013 0.00021 1.93789 A68 1.88643 -0.00016 -0.00040 0.00144 0.00104 1.88746 A69 1.84921 0.00005 0.00005 0.00030 0.00035 1.84956 A70 1.81219 -0.00005 0.00012 0.00039 0.00051 1.81271 A71 1.96528 -0.00002 -0.00001 -0.00102 -0.00103 1.96425 A72 1.91774 0.00011 0.00033 0.00039 0.00072 1.91846 A73 1.95380 -0.00002 -0.00051 0.00061 0.00010 1.95390 A74 1.94336 0.00002 0.00025 -0.00017 0.00008 1.94344 A75 1.87249 -0.00003 -0.00015 -0.00019 -0.00034 1.87215 A76 1.91328 0.00000 0.00022 -0.00058 -0.00037 1.91291 A77 1.92605 -0.00004 -0.00036 0.00034 -0.00002 1.92604 A78 1.98365 -0.00001 -0.00016 0.00018 0.00002 1.98366 A79 1.88229 0.00001 -0.00003 0.00003 0.00000 1.88229 A80 1.87368 0.00002 0.00016 0.00010 0.00026 1.87394 A81 1.88153 0.00003 0.00019 -0.00007 0.00012 1.88165 A82 1.67209 0.00003 -0.00017 0.00117 0.00101 1.67310 A83 1.96185 0.00003 0.00008 0.00082 0.00089 1.96275 A84 2.04000 -0.00013 0.00013 -0.00280 -0.00266 2.03734 A85 1.92982 0.00001 0.00019 0.00058 0.00077 1.93058 A86 1.99732 0.00004 -0.00035 0.00051 0.00016 1.99748 A87 1.86043 0.00002 0.00010 -0.00005 0.00005 1.86048 A88 1.98389 -0.00011 -0.00040 -0.00008 -0.00049 1.98340 A89 1.91577 0.00004 0.00041 -0.00049 -0.00009 1.91569 A90 1.93078 0.00000 -0.00029 0.00037 0.00008 1.93086 A91 1.87642 0.00005 0.00025 0.00019 0.00045 1.87686 A92 1.87690 0.00003 0.00013 -0.00022 -0.00008 1.87682 A93 1.87616 0.00000 -0.00008 0.00025 0.00017 1.87633 A94 1.94869 -0.00036 0.00070 0.00097 0.00167 1.95036 A95 2.00406 0.00026 0.00132 -0.00062 0.00071 2.00477 A96 1.86245 0.00027 -0.00121 0.00170 0.00049 1.86293 A97 1.89610 0.00025 0.00128 -0.00056 0.00072 1.89683 A98 1.89051 -0.00022 -0.00121 -0.00150 -0.00272 1.88779 A99 1.85657 -0.00024 -0.00122 -0.00009 -0.00129 1.85528 A100 1.71563 0.00006 0.00043 -0.00063 -0.00016 1.71546 A101 1.66996 0.00024 -0.00001 -0.00149 -0.00149 1.66847 A102 1.90842 -0.00006 -0.00062 0.00037 -0.00023 1.90819 A103 1.87459 0.00005 -0.00045 0.00064 0.00018 1.87476 A104 1.90920 0.00006 0.00054 -0.00016 0.00038 1.90958 A105 1.94368 -0.00007 0.00039 -0.00043 -0.00005 1.94364 A106 1.92722 0.00002 -0.00001 -0.00039 -0.00041 1.92681 A107 1.89977 0.00001 0.00016 0.00000 0.00016 1.89993 A108 1.86450 -0.00009 -0.00093 0.00013 -0.00079 1.86371 A109 1.92564 0.00007 -0.00025 0.00100 0.00076 1.92640 A110 1.87686 0.00000 -0.00003 -0.00008 -0.00012 1.87674 A111 1.94588 0.00000 -0.00008 -0.00019 -0.00027 1.94562 A112 1.95057 0.00000 0.00059 -0.00040 0.00018 1.95074 A113 1.89912 0.00002 0.00067 -0.00042 0.00025 1.89937 D1 1.87849 0.00004 -0.00380 0.00082 -0.00299 1.87550 D2 -0.49059 -0.00019 -0.00566 0.00163 -0.00402 -0.49461 D3 -2.42971 -0.00014 -0.00436 0.00062 -0.00373 -2.43344 D4 -2.41213 0.00010 -0.00299 0.00007 -0.00292 -2.41504 D5 1.50198 -0.00013 -0.00484 0.00089 -0.00395 1.49803 D6 -0.43714 -0.00008 -0.00354 -0.00012 -0.00367 -0.44080 D7 -0.26203 0.00007 -0.00343 0.00137 -0.00205 -0.26409 D8 -2.63111 -0.00016 -0.00528 0.00219 -0.00309 -2.63420 D9 1.71296 -0.00011 -0.00399 0.00118 -0.00280 1.71016 D10 1.68231 -0.00015 0.00115 -0.00235 -0.00119 1.68111 D11 -1.33575 -0.00015 0.00249 -0.00392 -0.00143 -1.33718 D12 -0.43699 -0.00008 0.00178 -0.00224 -0.00045 -0.43745 D13 2.82813 -0.00008 0.00312 -0.00381 -0.00069 2.82744 D14 -2.47754 -0.00007 0.00056 -0.00104 -0.00048 -2.47802 D15 0.78758 -0.00007 0.00190 -0.00261 -0.00071 0.78687 D16 -0.89372 0.00008 0.00145 0.00165 0.00311 -0.89062 D17 1.33530 -0.00023 -0.00083 0.00488 0.00405 1.33935 D18 -2.94897 -0.00010 0.00029 0.00449 0.00479 -2.94418 D19 1.42810 0.00026 0.00323 0.00000 0.00323 1.43133 D20 -2.62606 -0.00005 0.00094 0.00323 0.00418 -2.62188 D21 -0.62714 0.00007 0.00207 0.00284 0.00491 -0.62223 D22 -2.91781 0.00001 0.00159 0.00074 0.00234 -2.91548 D23 -0.68879 -0.00030 -0.00069 0.00397 0.00328 -0.68551 D24 1.31013 -0.00017 0.00043 0.00358 0.00402 1.31414 D25 3.11198 -0.00021 -0.00390 -0.00757 -0.01146 3.10052 D26 0.94378 -0.00047 -0.00728 -0.00712 -0.01440 0.92939 D27 -1.10858 -0.00050 -0.00572 -0.00781 -0.01353 -1.12211 D28 0.74116 -0.00015 -0.00499 -0.00607 -0.01107 0.73009 D29 -1.42704 -0.00041 -0.00838 -0.00562 -0.01400 -1.44104 D30 2.80378 -0.00045 -0.00681 -0.00631 -0.01313 2.79065 D31 -1.18649 0.00004 -0.00404 -0.00610 -0.01014 -1.19662 D32 2.92850 -0.00021 -0.00742 -0.00565 -0.01307 2.91543 D33 0.87614 -0.00025 -0.00586 -0.00634 -0.01220 0.86393 D34 2.28988 0.00004 0.00120 0.00271 0.00391 2.29379 D35 -1.00348 0.00008 0.00801 -0.00027 0.00774 -0.99573 D36 0.11034 0.00004 0.00306 -0.00097 0.00209 0.11243 D37 3.10016 0.00008 0.00987 -0.00394 0.00592 3.10609 D38 -1.87363 -0.00002 0.00218 0.00126 0.00344 -1.87019 D39 1.11619 0.00002 0.00899 -0.00172 0.00727 1.12347 D40 -1.14658 -0.00024 0.00151 -0.00678 -0.00527 -1.15186 D41 3.00978 -0.00018 0.00177 -0.00676 -0.00499 3.00480 D42 0.95074 -0.00019 0.00142 -0.00595 -0.00453 0.94621 D43 1.06775 0.00008 0.00089 -0.00411 -0.00322 1.06453 D44 -1.05907 0.00014 0.00115 -0.00408 -0.00294 -1.06200 D45 -3.11811 0.00013 0.00080 -0.00328 -0.00248 -3.12059 D46 3.05890 0.00001 0.00111 -0.00699 -0.00588 3.05302 D47 0.93208 0.00007 0.00137 -0.00697 -0.00559 0.92649 D48 -1.12696 0.00006 0.00102 -0.00616 -0.00514 -1.13210 D49 0.76220 0.00006 0.00109 0.00209 0.00318 0.76538 D50 2.95267 0.00018 0.00126 0.00095 0.00221 2.95488 D51 -1.34377 0.00013 0.00153 0.00078 0.00231 -1.34146 D52 -1.37200 -0.00046 -0.00054 0.00336 0.00281 -1.36919 D53 0.81847 -0.00034 -0.00037 0.00222 0.00184 0.82031 D54 2.80522 -0.00039 -0.00011 0.00205 0.00194 2.80716 D55 2.80979 0.00002 0.00077 0.00354 0.00431 2.81410 D56 -1.28293 0.00014 0.00094 0.00240 0.00334 -1.27959 D57 0.70382 0.00010 0.00120 0.00224 0.00344 0.70726 D58 2.12624 0.00001 0.00117 -0.00157 -0.00041 2.12583 D59 -2.11858 0.00011 0.00183 -0.00224 -0.00042 -2.11899 D60 0.11981 0.00003 0.00047 -0.00189 -0.00142 0.11839 D61 -0.86297 -0.00008 -0.00573 0.00146 -0.00427 -0.86724 D62 1.17540 0.00001 -0.00506 0.00079 -0.00428 1.17112 D63 -2.86940 -0.00006 -0.00643 0.00114 -0.00529 -2.87469 D64 -0.66767 -0.00008 -0.00168 -0.00264 -0.00432 -0.67200 D65 -2.81240 -0.00009 -0.00195 -0.00212 -0.00407 -2.81647 D66 1.34451 -0.00007 -0.00123 -0.00327 -0.00450 1.34001 D67 1.34767 -0.00005 -0.00166 -0.00277 -0.00444 1.34323 D68 -0.79706 -0.00007 -0.00193 -0.00225 -0.00418 -0.80124 D69 -2.92334 -0.00004 -0.00121 -0.00340 -0.00461 -2.92795 D70 -2.92217 0.00006 -0.00051 -0.00249 -0.00300 -2.92517 D71 1.21628 0.00004 -0.00077 -0.00197 -0.00274 1.21354 D72 -0.90999 0.00007 -0.00005 -0.00312 -0.00317 -0.91316 D73 0.09105 -0.00007 0.00216 -0.00042 0.00175 0.09279 D74 -2.70613 -0.00008 0.00054 0.00145 0.00199 -2.70414 D75 3.10703 -0.00006 0.00081 0.00122 0.00203 3.10906 D76 0.30985 -0.00007 -0.00082 0.00310 0.00228 0.31213 D77 1.08764 0.00006 -0.00100 0.00022 -0.00078 1.08686 D78 -1.04456 -0.00002 -0.00134 0.00017 -0.00116 -1.04572 D79 -3.10806 -0.00007 -0.00183 0.00018 -0.00165 -3.10971 D80 -0.99524 0.00012 -0.00012 -0.00004 -0.00016 -0.99540 D81 -3.12744 0.00004 -0.00046 -0.00009 -0.00054 -3.12798 D82 1.09224 0.00000 -0.00095 -0.00008 -0.00103 1.09121 D83 -3.05053 0.00007 0.00005 -0.00024 -0.00019 -3.05072 D84 1.10046 0.00000 -0.00029 -0.00028 -0.00057 1.09989 D85 -0.96305 -0.00005 -0.00078 -0.00028 -0.00106 -0.96411 D86 -0.97025 0.00012 0.00420 0.00470 0.00890 -0.96135 D87 1.25737 0.00039 0.00742 0.00418 0.01160 1.26897 D88 -3.01600 0.00013 0.00603 0.00299 0.00902 -3.00698 D89 1.12105 0.00002 0.00315 0.00586 0.00902 1.13006 D90 -2.93452 0.00030 0.00637 0.00535 0.01172 -2.92281 D91 -0.92470 0.00003 0.00498 0.00416 0.00914 -0.91556 D92 -3.13554 -0.00011 0.00231 0.00485 0.00716 -3.12838 D93 -0.90793 0.00016 0.00553 0.00433 0.00986 -0.89807 D94 1.10189 -0.00011 0.00414 0.00314 0.00728 1.10918 D95 -2.37892 0.00009 -0.00165 0.00007 -0.00159 -2.38051 D96 -0.26200 0.00002 -0.00219 0.00050 -0.00169 -0.26370 D97 1.82408 0.00005 -0.00217 -0.00013 -0.00231 1.82177 D98 0.46612 0.00001 -0.00027 -0.00198 -0.00225 0.46387 D99 2.58305 -0.00006 -0.00081 -0.00155 -0.00236 2.58068 D100 -1.61406 -0.00003 -0.00079 -0.00219 -0.00298 -1.61704 D101 2.02882 0.00012 0.00182 0.00142 0.00324 2.03207 D102 -2.24580 0.00015 0.00197 0.00292 0.00489 -2.24092 D103 -0.08620 0.00011 0.00229 0.00124 0.00353 -0.08267 D104 -0.82796 0.00005 0.00049 0.00289 0.00338 -0.82458 D105 1.18060 0.00008 0.00064 0.00438 0.00503 1.18563 D106 -2.94299 0.00004 0.00097 0.00270 0.00367 -2.93931 D107 1.50476 -0.00001 0.00018 0.00004 0.00023 1.50499 D108 -2.69224 -0.00001 0.00001 0.00075 0.00077 -2.69147 D109 -0.59919 -0.00002 0.00061 -0.00028 0.00033 -0.59886 D110 -2.68874 -0.00004 0.00004 -0.00058 -0.00054 -2.68928 D111 -0.60255 -0.00004 -0.00013 0.00014 0.00000 -0.60255 D112 1.49050 -0.00005 0.00047 -0.00090 -0.00043 1.49007 D113 -0.62620 0.00011 0.00007 0.00163 0.00171 -0.62449 D114 1.45999 0.00011 -0.00010 0.00234 0.00225 1.46223 D115 -2.73014 0.00010 0.00050 0.00131 0.00181 -2.72834 D116 -1.22913 -0.00005 -0.00071 -0.00068 -0.00139 -1.23052 D117 3.01944 -0.00011 -0.00077 -0.00232 -0.00309 3.01635 D118 0.91856 -0.00017 -0.00080 -0.00304 -0.00384 0.91472 D119 0.87674 -0.00008 -0.00035 -0.00252 -0.00288 0.87386 D120 -1.15788 -0.00013 -0.00042 -0.00416 -0.00458 -1.16245 D121 3.02443 -0.00019 -0.00044 -0.00489 -0.00533 3.01910 D122 2.96248 0.00004 0.00010 -0.00117 -0.00107 2.96141 D123 0.92786 -0.00001 0.00003 -0.00280 -0.00277 0.92509 D124 -1.17302 -0.00007 0.00000 -0.00353 -0.00352 -1.17654 D125 0.11172 -0.00006 0.00008 0.00025 0.00034 0.11206 D126 -2.01287 0.00001 0.00030 0.00091 0.00120 -2.01167 D127 2.17429 0.00004 0.00067 0.00085 0.00152 2.17581 D128 -1.95695 -0.00005 0.00019 0.00022 0.00041 -1.95655 D129 2.20163 0.00002 0.00040 0.00087 0.00128 2.20291 D130 0.10561 0.00006 0.00077 0.00082 0.00159 0.10720 D131 2.21862 -0.00006 -0.00024 0.00039 0.00016 2.21877 D132 0.09402 0.00001 -0.00002 0.00104 0.00102 0.09504 D133 -2.00200 0.00005 0.00035 0.00099 0.00134 -2.00067 D134 -0.99365 -0.00003 -0.00141 -0.00352 -0.00493 -0.99859 D135 3.12355 -0.00008 -0.00140 -0.00204 -0.00344 3.12011 D136 1.10247 -0.00006 -0.00141 -0.00316 -0.00458 1.09790 D137 1.13571 0.00004 -0.00101 -0.00325 -0.00426 1.13146 D138 -1.03027 -0.00001 -0.00100 -0.00176 -0.00276 -1.03303 D139 -3.05135 0.00001 -0.00101 -0.00289 -0.00390 -3.05525 D140 -3.08329 0.00004 -0.00066 -0.00347 -0.00413 -3.08742 D141 1.03391 -0.00002 -0.00065 -0.00198 -0.00263 1.03128 D142 -0.98716 0.00001 -0.00066 -0.00311 -0.00377 -0.99094 D143 1.29809 -0.00004 0.00010 0.00141 0.00150 1.29959 D144 -3.13929 0.00001 0.00004 0.00353 0.00357 -3.13572 D145 -0.95842 0.00008 -0.00022 0.00449 0.00428 -0.95414 D146 -2.91442 -0.00006 -0.00003 0.00130 0.00127 -2.91315 D147 -1.06861 0.00000 -0.00009 0.00342 0.00333 -1.06528 D148 1.11226 0.00007 -0.00034 0.00438 0.00404 1.11630 D149 -0.79848 -0.00006 -0.00016 0.00158 0.00142 -0.79706 D150 1.04733 0.00000 -0.00021 0.00370 0.00348 1.05081 D151 -3.05499 0.00007 -0.00047 0.00466 0.00419 -3.05079 D152 0.98256 -0.00003 -0.00018 -0.00368 -0.00386 0.97870 D153 3.08458 -0.00001 0.00016 -0.00384 -0.00368 3.08090 D154 -1.13103 0.00001 0.00014 -0.00361 -0.00347 -1.13450 D155 -0.95106 -0.00001 0.00020 -0.00368 -0.00348 -0.95454 D156 1.15097 0.00001 0.00054 -0.00385 -0.00330 1.14766 D157 -3.06464 0.00003 0.00052 -0.00362 -0.00310 -3.06774 D158 -3.09007 -0.00007 0.00011 -0.00472 -0.00460 -3.09467 D159 -0.98805 -0.00004 0.00046 -0.00488 -0.00442 -0.99247 D160 1.07953 -0.00002 0.00044 -0.00465 -0.00421 1.07531 D161 -2.17882 -0.00027 0.00150 -0.01032 -0.00882 -2.18764 D162 1.90863 -0.00019 -0.00148 -0.01069 -0.01217 1.89646 D163 -0.12313 0.00006 -0.00007 -0.00862 -0.00869 -0.13182 D164 2.66425 0.00034 0.00137 0.00765 0.00902 2.67327 D165 -1.51854 -0.00005 0.00087 0.00894 0.00979 -1.50875 D166 0.51697 0.00001 0.00114 0.00749 0.00863 0.52560 D167 -0.42717 -0.00010 -0.00122 0.00689 0.00567 -0.42150 D168 -2.53861 -0.00001 -0.00106 0.00682 0.00576 -2.53286 D169 1.68532 -0.00008 -0.00129 0.00654 0.00526 1.69058 D170 -0.83570 -0.00014 -0.00216 -0.00356 -0.00572 -0.84142 D171 1.28222 -0.00016 -0.00297 -0.00312 -0.00610 1.27613 D172 -2.93210 -0.00009 -0.00233 -0.00311 -0.00544 -2.93754 D173 0.83796 0.00004 0.00199 -0.00225 -0.00026 0.83770 D174 -1.26709 0.00002 0.00293 -0.00345 -0.00052 -1.26761 D175 2.88636 -0.00001 0.00171 -0.00249 -0.00078 2.88558 D176 2.90686 0.00002 0.00127 -0.00149 -0.00022 2.90664 D177 0.80182 0.00000 0.00221 -0.00269 -0.00048 0.80134 D178 -1.32793 -0.00003 0.00099 -0.00173 -0.00074 -1.32866 D179 -1.26356 0.00000 0.00172 -0.00205 -0.00032 -1.26388 D180 2.91459 -0.00003 0.00266 -0.00325 -0.00059 2.91400 D181 0.78484 -0.00005 0.00144 -0.00229 -0.00084 0.78400 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.086409 0.001800 NO RMS Displacement 0.013392 0.001200 NO Predicted change in Energy=-3.878251D-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 6 0 0.198740 -0.772216 1.441280 2 6 0 0.904563 0.556736 0.958591 3 1 0 0.489933 -1.566059 0.751743 4 1 0 0.625906 -1.033742 2.413336 5 6 0 -0.030062 1.654113 0.282906 6 6 0 -0.910871 1.075003 -0.848599 7 6 0 -2.428545 1.317295 -0.979661 8 6 0 -1.297014 -0.706222 1.532834 9 6 0 -0.821996 2.385778 1.387068 10 6 0 2.934142 1.490757 -0.325846 11 8 0 -0.339307 0.514490 -1.776774 12 6 0 -2.159248 -1.116709 0.592550 13 1 0 -2.536034 1.779400 -1.967571 14 6 0 -3.357562 0.054276 -0.982269 15 6 0 -2.722780 -1.118536 -1.768712 16 6 0 2.012989 2.314785 -1.222234 17 6 0 0.816455 2.784170 -0.402345 18 1 0 1.688614 1.728257 -2.085519 19 1 0 2.556517 3.187117 -1.603854 20 1 0 0.140700 3.399696 -1.008838 21 1 0 1.185719 3.439073 0.397060 22 6 0 -1.827436 -1.833690 -0.709469 23 1 0 -4.316627 0.369268 -1.411055 24 6 0 -4.639879 -1.697469 0.386874 25 1 0 -3.503483 -1.781549 -2.149427 26 1 0 -2.138545 -0.768811 -2.619031 27 1 0 -0.769576 -1.772230 -0.962246 28 1 0 -2.080764 -2.897513 -0.625303 29 6 0 -3.576079 -0.572158 0.442854 30 6 0 -4.047796 0.423459 1.507588 31 1 0 -4.783214 -2.117503 1.387675 32 1 0 -5.602271 -1.295784 0.050226 33 1 0 -4.371493 -2.521022 -0.276646 34 1 0 -3.400345 1.293293 1.609517 35 1 0 -5.050531 0.785963 1.257217 36 1 0 -4.107671 -0.060099 2.488549 37 1 0 -2.787714 2.040891 -0.249052 38 6 0 2.245946 0.220636 0.211069 39 1 0 1.252512 1.080571 1.858856 40 1 0 3.228927 2.103850 0.536069 41 1 0 3.852437 1.209348 -0.847988 42 16 0 2.077283 -1.023094 -1.206584 43 16 0 3.383373 -0.571133 1.472974 44 6 0 3.338558 -2.241610 -0.642338 45 6 0 4.346104 -1.542755 0.260350 46 1 0 3.820504 -2.651531 -1.535360 47 1 0 2.843488 -3.053889 -0.103611 48 1 0 5.009196 -0.888154 -0.311450 49 1 0 4.954162 -2.258966 0.820378 50 1 0 -1.698733 -0.178792 2.394022 51 1 0 -1.530930 1.747373 1.904173 52 1 0 -1.369220 3.237695 0.971383 53 1 0 -0.126864 2.781699 2.133754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4298298 0.1744453 0.1604095 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 2570.1928744040 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 = 2570.1108944817 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= 1.47D-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 0.000641 -0.000494 -0.000993 Ang= 0.15 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= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 2920. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2918 1471. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2920. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 2242 1465. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88433421 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 6 0.000037199 0.000196059 0.000037180 2 6 -0.000073459 0.000070183 0.000066987 3 1 -0.000027698 0.000006611 -0.000016179 4 1 -0.000030902 0.000006986 -0.000013307 5 6 0.000037752 0.000000128 0.000065566 6 6 -0.000136532 0.000169478 0.000020876 7 6 -0.000022045 -0.000183738 -0.000102579 8 6 0.000063757 0.000035842 -0.000164998 9 6 0.000058567 0.000151625 0.000108301 10 6 -0.000045091 -0.000076483 -0.000050199 11 8 0.000156517 -0.000095723 0.000159979 12 6 -0.000055271 -0.000322398 -0.000073901 13 1 0.000043451 -0.000032838 -0.000073100 14 6 0.000081519 0.000172464 -0.000131628 15 6 0.000016662 0.000093398 0.000073800 16 6 0.000017225 -0.000044758 -0.000105381 17 6 0.000092351 -0.000161852 -0.000073396 18 1 0.000026758 0.000046329 -0.000087197 19 1 0.000001977 0.000027173 -0.000025454 20 1 -0.000016098 -0.000025519 -0.000055508 21 1 0.000042313 -0.000034515 -0.000027607 22 6 -0.000013142 0.000127454 0.000201223 23 1 0.000037784 0.000061662 -0.000043983 24 6 0.000009509 -0.000000579 -0.000061825 25 1 0.000010311 0.000107439 0.000047115 26 1 0.000008211 0.000009300 0.000018952 27 1 -0.000056931 0.000018773 0.000057368 28 1 0.000000178 -0.000029905 0.000029647 29 6 -0.000090185 0.000075508 0.000148264 30 6 -0.000168035 -0.000039407 -0.000041791 31 1 0.000003338 0.000009960 0.000041111 32 1 0.000011217 0.000009575 -0.000031847 33 1 0.000077652 -0.000092309 -0.000007477 34 1 -0.000081351 0.000036730 0.000160352 35 1 -0.000068693 0.000037770 -0.000026524 36 1 -0.000009111 -0.000033946 0.000010329 37 1 -0.000037076 0.000049363 -0.000090928 38 6 0.000109286 -0.000043899 -0.000114769 39 1 0.000077940 -0.000083783 0.000019161 40 1 -0.000061096 -0.000028582 -0.000002285 41 1 0.000005087 -0.000005907 -0.000016850 42 16 -0.000037571 -0.000199774 0.000001419 43 16 -0.000082682 -0.000046425 0.000110657 44 6 0.000054942 0.000059187 0.000094941 45 6 -0.000033917 -0.000000135 -0.000025021 46 1 -0.000003631 0.000009526 -0.000027785 47 1 -0.000009358 0.000003610 0.000028390 48 1 0.000020090 0.000011945 -0.000009818 49 1 0.000010604 -0.000006010 0.000013925 50 1 0.000035015 -0.000055721 -0.000070896 51 1 0.000076610 0.000043825 0.000014460 52 1 -0.000049706 -0.000002112 0.000052409 53 1 -0.000014241 -0.000001583 -0.000010181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322398 RMS 0.000076884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355367 RMS 0.000077797 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 4 5 3 6 7 8 9 10 DE= -2.48D-05 DEPred=-3.88D-05 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 6.79D-02 DXNew= 5.0454D-01 2.0373D-01 Trust test= 6.40D-01 RLast= 6.79D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 -1 0 -1 -1 1 1 0 Eigenvalues --- 0.00230 0.00242 0.00280 0.00337 0.00377 Eigenvalues --- 0.00443 0.00580 0.00737 0.00829 0.00921 Eigenvalues --- 0.01067 0.01359 0.01698 0.01729 0.01916 Eigenvalues --- 0.02214 0.02438 0.02846 0.02983 0.03267 Eigenvalues --- 0.03607 0.03726 0.03984 0.04086 0.04175 Eigenvalues --- 0.04249 0.04375 0.04405 0.04602 0.04788 Eigenvalues --- 0.04813 0.04882 0.04960 0.05087 0.05151 Eigenvalues --- 0.05175 0.05195 0.05219 0.05460 0.05561 Eigenvalues --- 0.05595 0.05603 0.05630 0.05775 0.05816 Eigenvalues --- 0.05874 0.05975 0.06256 0.06417 0.06608 Eigenvalues --- 0.06835 0.06965 0.07079 0.07623 0.07800 Eigenvalues --- 0.08037 0.08177 0.08189 0.08330 0.08811 Eigenvalues --- 0.08859 0.09268 0.09388 0.09706 0.09834 Eigenvalues --- 0.10009 0.10032 0.10340 0.10576 0.10857 Eigenvalues --- 0.11039 0.11172 0.11179 0.12012 0.12549 Eigenvalues --- 0.13087 0.13802 0.15721 0.15824 0.15962 Eigenvalues --- 0.15984 0.15995 0.15997 0.16000 0.16001 Eigenvalues --- 0.16034 0.16121 0.16222 0.16433 0.17560 Eigenvalues --- 0.19019 0.19949 0.20012 0.20271 0.20750 Eigenvalues --- 0.21419 0.22068 0.22315 0.23811 0.24266 Eigenvalues --- 0.24808 0.25009 0.25299 0.25646 0.25709 Eigenvalues --- 0.26425 0.26846 0.27263 0.27480 0.27603 Eigenvalues --- 0.27916 0.28559 0.28801 0.28838 0.29286 Eigenvalues --- 0.29377 0.29971 0.30204 0.30643 0.32285 Eigenvalues --- 0.33253 0.33573 0.33713 0.33751 0.33773 Eigenvalues --- 0.33832 0.33843 0.33964 0.33973 0.34007 Eigenvalues --- 0.34027 0.34054 0.34061 0.34073 0.34090 Eigenvalues --- 0.34109 0.34117 0.34156 0.34205 0.34230 Eigenvalues --- 0.34334 0.34344 0.34392 0.34446 0.34536 Eigenvalues --- 0.34709 0.35055 0.35195 0.35246 0.35713 Eigenvalues --- 0.42419 0.54047 0.88341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.78681356D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54915 0.25850 0.11205 0.03451 0.04579 Iteration 1 RMS(Cart)= 0.00350455 RMS(Int)= 0.00000697 Iteration 2 RMS(Cart)= 0.00000738 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98630 0.00016 -0.00046 0.00112 0.00066 2.98696 R2 2.06183 -0.00003 0.00007 -0.00013 -0.00006 2.06177 R3 2.06643 0.00000 -0.00001 -0.00010 -0.00011 2.06632 R4 2.83460 0.00006 -0.00014 0.00037 0.00023 2.83483 R5 3.00835 -0.00005 -0.00040 -0.00006 -0.00046 3.00790 R6 2.97057 0.00017 -0.00091 0.00127 0.00036 2.97094 R7 2.07522 -0.00006 0.00000 -0.00008 -0.00008 2.07513 R8 2.92236 0.00011 0.00045 -0.00024 0.00021 2.92257 R9 2.91635 -0.00002 0.00009 0.00004 0.00013 2.91648 R10 2.96584 0.00036 0.00063 0.00019 0.00082 2.96666 R11 2.91485 0.00009 0.00041 -0.00060 -0.00019 2.91466 R12 2.31626 0.00024 0.00022 -0.00008 0.00014 2.31640 R13 2.07101 0.00002 -0.00003 0.00006 0.00002 2.07103 R14 2.96289 0.00025 0.00069 0.00009 0.00078 2.96367 R15 2.05831 0.00010 0.00007 0.00012 0.00019 2.05850 R16 2.53257 0.00021 0.00009 0.00016 0.00024 2.53281 R17 2.05382 -0.00001 0.00009 -0.00022 -0.00013 2.05369 R18 2.05063 0.00002 -0.00002 -0.00015 -0.00018 2.05046 R19 2.06838 0.00003 0.00004 0.00003 0.00007 2.06845 R20 2.06793 0.00000 0.00003 -0.00004 -0.00001 2.06793 R21 2.88520 -0.00010 -0.00013 0.00018 0.00005 2.88525 R22 2.91232 0.00017 0.00043 -0.00006 0.00037 2.91269 R23 2.07498 0.00000 0.00001 -0.00004 -0.00003 2.07496 R24 2.06585 0.00000 0.00000 0.00004 0.00005 2.06590 R25 2.87798 0.00000 0.00003 0.00009 0.00012 2.87810 R26 2.88228 0.00014 0.00008 0.00034 0.00042 2.88270 R27 2.92568 0.00007 0.00010 0.00035 0.00045 2.92613 R28 2.07258 -0.00007 -0.00005 -0.00010 -0.00016 2.07242 R29 2.97063 -0.00016 -0.00016 0.00016 0.00001 2.97063 R30 2.94887 -0.00018 -0.00052 0.00043 -0.00009 2.94878 R31 2.06493 0.00004 0.00007 -0.00007 0.00000 2.06494 R32 2.05857 -0.00001 -0.00003 0.00005 0.00002 2.05859 R33 2.88097 -0.00010 0.00025 -0.00034 -0.00008 2.88089 R34 2.06534 -0.00010 -0.00014 -0.00002 -0.00015 2.06518 R35 2.07183 0.00000 -0.00002 -0.00003 -0.00004 2.07179 R36 2.07298 0.00003 0.00002 0.00002 0.00004 2.07302 R37 2.07380 0.00001 0.00009 -0.00008 0.00001 2.07381 R38 2.05862 -0.00007 0.00008 -0.00021 -0.00013 2.05849 R39 2.07266 0.00001 -0.00012 0.00015 0.00002 2.07268 R40 2.92824 -0.00010 -0.00001 -0.00017 -0.00018 2.92806 R41 2.06886 0.00001 0.00001 0.00003 0.00004 2.06890 R42 2.07085 -0.00002 -0.00002 -0.00005 -0.00007 2.07078 R43 2.06191 0.00007 -0.00001 0.00004 0.00003 2.06194 R44 2.89531 0.00012 0.00020 0.00006 0.00026 2.89557 R45 2.05815 -0.00018 -0.00023 -0.00011 -0.00035 2.05780 R46 2.06972 0.00005 0.00004 0.00007 0.00011 2.06983 R47 2.06983 -0.00004 -0.00002 -0.00006 -0.00008 2.06975 R48 3.57805 0.00009 -0.00024 0.00072 0.00049 3.57854 R49 3.54193 -0.00010 0.00079 -0.00100 -0.00021 3.54173 R50 3.48139 0.00008 -0.00082 0.00104 0.00022 3.48161 R51 3.45430 -0.00002 -0.00003 0.00003 -0.00001 3.45430 R52 2.87735 0.00003 -0.00003 0.00003 0.00000 2.87735 R53 2.06819 -0.00003 0.00000 -0.00005 -0.00006 2.06813 R54 2.06588 0.00002 0.00005 0.00001 0.00006 2.06594 R55 2.06590 0.00000 -0.00002 0.00004 0.00002 2.06593 R56 2.06692 0.00001 -0.00004 0.00006 0.00003 2.06694 A1 1.87510 0.00011 0.00005 -0.00007 -0.00002 1.87507 A2 1.87357 -0.00007 -0.00010 0.00043 0.00033 1.87390 A3 2.01199 -0.00006 -0.00041 -0.00008 -0.00049 2.01151 A4 1.85826 0.00000 0.00037 0.00005 0.00042 1.85868 A5 1.91422 0.00002 0.00028 -0.00040 -0.00013 1.91410 A6 1.92388 0.00000 -0.00013 0.00009 -0.00004 1.92385 A7 2.03434 -0.00010 0.00025 -0.00125 -0.00100 2.03333 A8 1.92471 0.00029 0.00065 0.00113 0.00177 1.92648 A9 1.86739 -0.00012 -0.00048 0.00109 0.00062 1.86801 A10 2.03368 -0.00009 -0.00045 -0.00021 -0.00065 2.03303 A11 1.77742 0.00009 0.00021 -0.00009 0.00011 1.77753 A12 1.79411 -0.00010 -0.00036 -0.00055 -0.00091 1.79320 A13 1.96796 0.00002 -0.00004 -0.00070 -0.00073 1.96723 A14 1.90118 -0.00007 -0.00080 0.00031 -0.00048 1.90070 A15 1.94442 -0.00003 0.00001 0.00002 0.00004 1.94446 A16 1.99189 -0.00007 -0.00054 0.00013 -0.00041 1.99148 A17 1.83111 0.00010 0.00101 0.00028 0.00128 1.83239 A18 1.82120 0.00005 0.00047 0.00001 0.00047 1.82168 A19 2.16973 -0.00003 -0.00065 0.00024 -0.00040 2.16933 A20 2.04847 0.00006 0.00056 -0.00024 0.00034 2.04881 A21 2.05590 -0.00003 0.00025 -0.00035 -0.00007 2.05583 A22 1.81247 -0.00013 -0.00025 -0.00019 -0.00044 1.81204 A23 2.04497 0.00005 0.00023 -0.00034 -0.00011 2.04486 A24 1.95175 0.00002 0.00009 -0.00032 -0.00023 1.95153 A25 1.85464 0.00013 0.00036 0.00038 0.00073 1.85537 A26 1.86732 0.00000 -0.00002 0.00033 0.00030 1.86762 A27 1.91865 -0.00007 -0.00039 0.00023 -0.00016 1.91849 A28 2.19598 0.00010 -0.00045 0.00070 0.00025 2.19623 A29 2.02449 -0.00012 0.00007 -0.00035 -0.00029 2.02421 A30 2.05644 0.00002 0.00029 -0.00021 0.00008 2.05652 A31 1.97934 -0.00008 -0.00033 0.00005 -0.00029 1.97905 A32 1.93247 0.00002 0.00025 -0.00015 0.00010 1.93257 A33 1.91108 0.00004 0.00018 -0.00003 0.00016 1.91124 A34 1.88836 0.00003 0.00007 -0.00010 -0.00003 1.88833 A35 1.87832 0.00000 -0.00021 0.00019 -0.00003 1.87829 A36 1.87038 0.00001 0.00005 0.00006 0.00011 1.87049 A37 1.96052 0.00005 -0.00034 0.00076 0.00042 1.96094 A38 1.89809 -0.00003 -0.00040 -0.00013 -0.00053 1.89756 A39 1.94477 -0.00004 0.00020 0.00017 0.00037 1.94514 A40 1.88239 -0.00001 0.00023 -0.00059 -0.00035 1.88204 A41 1.90642 0.00001 0.00020 -0.00027 -0.00006 1.90636 A42 1.86830 0.00002 0.00012 -0.00001 0.00012 1.86842 A43 2.21912 -0.00004 -0.00020 0.00040 0.00019 2.21931 A44 2.16175 0.00013 0.00081 0.00065 0.00146 2.16321 A45 1.86143 -0.00006 -0.00035 -0.00056 -0.00091 1.86052 A46 1.94780 0.00013 0.00075 -0.00005 0.00070 1.94850 A47 1.86234 0.00002 -0.00020 -0.00020 -0.00040 1.86194 A48 1.98435 0.00001 0.00051 0.00051 0.00102 1.98538 A49 1.95790 -0.00005 -0.00009 0.00012 0.00003 1.95792 A50 1.78814 -0.00005 -0.00035 -0.00051 -0.00086 1.78727 A51 1.92551 -0.00006 -0.00061 0.00014 -0.00047 1.92504 A52 1.81070 0.00004 -0.00004 -0.00001 -0.00004 1.81066 A53 1.92163 -0.00002 0.00007 -0.00014 -0.00007 1.92157 A54 1.95326 0.00003 0.00005 0.00022 0.00027 1.95353 A55 1.94804 -0.00003 -0.00034 -0.00025 -0.00058 1.94746 A56 1.94901 -0.00005 -0.00008 0.00009 0.00001 1.94903 A57 1.88179 0.00003 0.00030 0.00007 0.00038 1.88217 A58 1.90070 -0.00007 0.00007 0.00002 0.00009 1.90079 A59 1.93175 -0.00001 -0.00011 -0.00001 -0.00012 1.93163 A60 1.91207 0.00003 -0.00005 0.00000 -0.00005 1.91202 A61 1.93594 0.00003 0.00003 0.00007 0.00010 1.93604 A62 1.90849 0.00002 -0.00008 -0.00014 -0.00022 1.90828 A63 1.87464 0.00000 0.00013 0.00006 0.00019 1.87483 A64 2.02244 0.00012 0.00026 -0.00004 0.00023 2.02267 A65 1.88931 0.00000 0.00032 0.00014 0.00045 1.88976 A66 1.86830 -0.00002 0.00012 -0.00029 -0.00018 1.86812 A67 1.93789 -0.00002 0.00009 0.00020 0.00029 1.93818 A68 1.88746 -0.00009 -0.00069 -0.00001 -0.00070 1.88676 A69 1.84956 0.00001 -0.00013 -0.00002 -0.00015 1.84941 A70 1.81271 -0.00003 -0.00015 -0.00038 -0.00052 1.81218 A71 1.96425 0.00001 0.00038 -0.00030 0.00008 1.96434 A72 1.91846 0.00004 -0.00006 0.00064 0.00058 1.91903 A73 1.95390 -0.00002 -0.00034 0.00004 -0.00029 1.95361 A74 1.94344 0.00001 0.00013 -0.00001 0.00013 1.94357 A75 1.87215 -0.00001 0.00003 0.00001 0.00005 1.87220 A76 1.91291 0.00010 0.00027 0.00025 0.00052 1.91343 A77 1.92604 -0.00002 -0.00018 -0.00010 -0.00029 1.92575 A78 1.98366 -0.00015 -0.00012 -0.00043 -0.00055 1.98311 A79 1.88229 -0.00001 -0.00001 0.00007 0.00006 1.88235 A80 1.87394 0.00003 -0.00002 0.00018 0.00017 1.87411 A81 1.88165 0.00006 0.00006 0.00006 0.00013 1.88178 A82 1.67310 -0.00007 -0.00050 -0.00058 -0.00108 1.67202 A83 1.96275 -0.00005 -0.00038 -0.00036 -0.00074 1.96201 A84 2.03734 0.00017 0.00118 0.00083 0.00201 2.03935 A85 1.93058 0.00005 -0.00019 -0.00020 -0.00039 1.93019 A86 1.99748 -0.00005 -0.00022 0.00058 0.00036 1.99784 A87 1.86048 -0.00004 0.00001 -0.00030 -0.00028 1.86020 A88 1.98340 0.00003 -0.00002 0.00014 0.00011 1.98351 A89 1.91569 0.00007 0.00025 0.00008 0.00033 1.91602 A90 1.93086 -0.00002 -0.00018 0.00000 -0.00018 1.93068 A91 1.87686 -0.00005 -0.00004 -0.00014 -0.00018 1.87668 A92 1.87682 0.00001 0.00010 0.00003 0.00014 1.87696 A93 1.87633 -0.00003 -0.00012 -0.00012 -0.00024 1.87610 A94 1.95036 0.00003 -0.00044 -0.00015 -0.00058 1.94977 A95 2.00477 0.00010 0.00043 0.00035 0.00077 2.00554 A96 1.86293 -0.00016 -0.00063 0.00032 -0.00031 1.86262 A97 1.89683 -0.00007 0.00013 0.00022 0.00035 1.89717 A98 1.88779 0.00009 0.00052 -0.00055 -0.00004 1.88776 A99 1.85528 0.00001 0.00002 -0.00025 -0.00022 1.85506 A100 1.71546 -0.00002 0.00028 -0.00024 0.00008 1.71555 A101 1.66847 0.00003 0.00071 -0.00028 0.00045 1.66892 A102 1.90819 -0.00002 -0.00029 -0.00003 -0.00031 1.90788 A103 1.87476 0.00002 -0.00031 0.00021 -0.00011 1.87465 A104 1.90958 -0.00001 0.00018 0.00001 0.00019 1.90977 A105 1.94364 -0.00002 0.00024 -0.00045 -0.00021 1.94342 A106 1.92681 0.00002 0.00017 0.00011 0.00027 1.92708 A107 1.89993 0.00000 0.00001 0.00015 0.00016 1.90009 A108 1.86371 0.00001 -0.00013 -0.00010 -0.00022 1.86349 A109 1.92640 -0.00002 -0.00044 0.00047 0.00003 1.92643 A110 1.87674 0.00001 0.00004 -0.00016 -0.00012 1.87662 A111 1.94562 0.00002 0.00004 0.00009 0.00013 1.94575 A112 1.95074 -0.00001 0.00022 -0.00019 0.00003 1.95077 A113 1.89937 -0.00001 0.00025 -0.00011 0.00014 1.89951 D1 1.87550 0.00004 -0.00048 0.00137 0.00089 1.87639 D2 -0.49461 -0.00003 -0.00077 0.00176 0.00099 -0.49362 D3 -2.43344 0.00001 -0.00041 0.00131 0.00090 -2.43254 D4 -2.41504 0.00007 -0.00008 0.00160 0.00152 -2.41352 D5 1.49803 0.00000 -0.00037 0.00199 0.00162 1.49965 D6 -0.44080 0.00004 -0.00001 0.00154 0.00153 -0.43927 D7 -0.26409 -0.00003 -0.00060 0.00200 0.00140 -0.26269 D8 -2.63420 -0.00009 -0.00088 0.00238 0.00150 -2.63270 D9 1.71016 -0.00005 -0.00053 0.00193 0.00141 1.71156 D10 1.68111 0.00017 0.00098 -0.00019 0.00079 1.68190 D11 -1.33718 0.00016 0.00181 -0.00146 0.00035 -1.33683 D12 -0.43745 0.00006 0.00099 0.00027 0.00126 -0.43618 D13 2.82744 0.00004 0.00183 -0.00100 0.00082 2.82827 D14 -2.47802 0.00004 0.00046 0.00039 0.00085 -2.47717 D15 0.78687 0.00003 0.00129 -0.00088 0.00041 0.78728 D16 -0.89062 -0.00009 -0.00102 -0.00096 -0.00198 -0.89260 D17 1.33935 -0.00022 -0.00239 -0.00107 -0.00346 1.33589 D18 -2.94418 -0.00021 -0.00229 -0.00087 -0.00315 -2.94733 D19 1.43133 0.00014 -0.00021 -0.00083 -0.00104 1.43029 D20 -2.62188 0.00001 -0.00158 -0.00094 -0.00252 -2.62441 D21 -0.62223 0.00002 -0.00148 -0.00074 -0.00221 -0.62444 D22 -2.91548 0.00004 -0.00070 -0.00163 -0.00233 -2.91781 D23 -0.68551 -0.00009 -0.00207 -0.00174 -0.00381 -0.68932 D24 1.31414 -0.00008 -0.00196 -0.00154 -0.00350 1.31065 D25 3.10052 0.00012 0.00353 -0.00129 0.00224 3.10276 D26 0.92939 0.00011 0.00337 -0.00173 0.00164 0.93103 D27 -1.12211 0.00015 0.00352 -0.00184 0.00168 -1.12043 D28 0.73009 0.00006 0.00290 -0.00039 0.00251 0.73261 D29 -1.44104 0.00005 0.00275 -0.00084 0.00191 -1.43913 D30 2.79065 0.00008 0.00290 -0.00094 0.00196 2.79260 D31 -1.19662 0.00005 0.00307 0.00015 0.00322 -1.19341 D32 2.91543 0.00004 0.00291 -0.00030 0.00261 2.91804 D33 0.86393 0.00008 0.00306 -0.00040 0.00266 0.86659 D34 2.29379 0.00008 -0.00106 0.00315 0.00209 2.29589 D35 -0.99573 0.00006 0.00075 0.00028 0.00103 -0.99470 D36 0.11243 0.00022 0.00050 0.00320 0.00371 0.11614 D37 3.10609 0.00019 0.00232 0.00033 0.00265 3.10873 D38 -1.87019 0.00013 -0.00040 0.00296 0.00256 -1.86763 D39 1.12347 0.00011 0.00141 0.00009 0.00150 1.12497 D40 -1.15186 0.00005 0.00299 0.00450 0.00749 -1.14437 D41 3.00480 0.00006 0.00295 0.00471 0.00767 3.01246 D42 0.94621 0.00002 0.00263 0.00475 0.00738 0.95358 D43 1.06453 -0.00003 0.00188 0.00392 0.00581 1.07033 D44 -1.06200 -0.00002 0.00184 0.00413 0.00598 -1.05603 D45 -3.12059 -0.00006 0.00152 0.00417 0.00569 -3.11490 D46 3.05302 0.00009 0.00311 0.00432 0.00743 3.06045 D47 0.92649 0.00010 0.00307 0.00453 0.00760 0.93409 D48 -1.13210 0.00006 0.00274 0.00457 0.00731 -1.12479 D49 0.76538 0.00000 -0.00079 0.00111 0.00032 0.76570 D50 2.95488 0.00006 -0.00021 0.00146 0.00125 2.95613 D51 -1.34146 0.00006 -0.00015 0.00136 0.00121 -1.34025 D52 -1.36919 -0.00008 -0.00139 0.00177 0.00038 -1.36881 D53 0.82031 -0.00002 -0.00080 0.00212 0.00131 0.82162 D54 2.80716 -0.00002 -0.00075 0.00202 0.00127 2.80843 D55 2.81410 -0.00007 -0.00145 0.00149 0.00004 2.81414 D56 -1.27959 -0.00001 -0.00087 0.00184 0.00097 -1.27861 D57 0.70726 -0.00001 -0.00081 0.00174 0.00093 0.70819 D58 2.12583 0.00001 0.00114 -0.00170 -0.00057 2.12527 D59 -2.11899 0.00011 0.00153 -0.00155 -0.00002 -2.11902 D60 0.11839 0.00007 0.00126 -0.00184 -0.00058 0.11781 D61 -0.86724 0.00003 -0.00070 0.00117 0.00046 -0.86678 D62 1.17112 0.00013 -0.00031 0.00132 0.00101 1.17212 D63 -2.87469 0.00009 -0.00058 0.00104 0.00045 -2.87424 D64 -0.67200 0.00007 0.00087 -0.00095 -0.00007 -0.67207 D65 -2.81647 0.00004 0.00067 -0.00094 -0.00027 -2.81674 D66 1.34001 0.00009 0.00126 -0.00130 -0.00004 1.33997 D67 1.34323 0.00002 0.00095 -0.00112 -0.00017 1.34306 D68 -0.80124 0.00000 0.00074 -0.00110 -0.00036 -0.80161 D69 -2.92795 0.00004 0.00133 -0.00146 -0.00013 -2.92808 D70 -2.92517 0.00006 0.00092 -0.00041 0.00050 -2.92467 D71 1.21354 0.00003 0.00071 -0.00040 0.00031 1.21385 D72 -0.91316 0.00008 0.00130 -0.00076 0.00054 -0.91262 D73 0.09279 0.00009 0.00061 0.00028 0.00089 0.09368 D74 -2.70414 0.00000 -0.00039 -0.00163 -0.00203 -2.70617 D75 3.10906 0.00010 -0.00026 0.00157 0.00131 3.11038 D76 0.31213 0.00000 -0.00126 -0.00034 -0.00160 0.31053 D77 1.08686 -0.00003 -0.00016 -0.00069 -0.00085 1.08601 D78 -1.04572 -0.00002 -0.00018 -0.00078 -0.00095 -1.04667 D79 -3.10971 -0.00003 -0.00024 -0.00084 -0.00109 -3.11080 D80 -0.99540 -0.00002 0.00002 -0.00034 -0.00032 -0.99572 D81 -3.12798 -0.00001 0.00001 -0.00043 -0.00042 -3.12840 D82 1.09121 -0.00002 -0.00006 -0.00050 -0.00055 1.09066 D83 -3.05072 0.00000 0.00001 -0.00035 -0.00035 -3.05107 D84 1.09989 0.00001 -0.00001 -0.00044 -0.00045 1.09944 D85 -0.96411 0.00000 -0.00007 -0.00051 -0.00058 -0.96469 D86 -0.96135 -0.00010 -0.00220 0.00104 -0.00117 -0.96252 D87 1.26897 0.00000 -0.00187 0.00154 -0.00033 1.26864 D88 -3.00698 0.00002 -0.00150 0.00107 -0.00043 -3.00740 D89 1.13006 -0.00011 -0.00276 0.00095 -0.00180 1.12826 D90 -2.92281 -0.00002 -0.00242 0.00146 -0.00096 -2.92377 D91 -0.91556 0.00001 -0.00205 0.00098 -0.00106 -0.91663 D92 -3.12838 -0.00009 -0.00237 0.00048 -0.00189 -3.13028 D93 -0.89807 0.00000 -0.00204 0.00099 -0.00105 -0.89912 D94 1.10918 0.00003 -0.00167 0.00051 -0.00115 1.10802 D95 -2.38051 -0.00001 -0.00011 0.00028 0.00016 -2.38035 D96 -0.26370 -0.00005 -0.00041 -0.00007 -0.00048 -0.26418 D97 1.82177 -0.00003 -0.00016 0.00018 0.00002 1.82179 D98 0.46387 0.00011 0.00094 0.00209 0.00303 0.46690 D99 2.58068 0.00006 0.00064 0.00174 0.00238 2.58307 D100 -1.61704 0.00009 0.00089 0.00200 0.00289 -1.61415 D101 2.03207 -0.00009 -0.00044 -0.00056 -0.00100 2.03107 D102 -2.24092 -0.00009 -0.00103 -0.00119 -0.00221 -2.24313 D103 -0.08267 -0.00005 -0.00036 -0.00122 -0.00158 -0.08425 D104 -0.82458 -0.00017 -0.00125 -0.00226 -0.00350 -0.82808 D105 1.18563 -0.00017 -0.00183 -0.00288 -0.00471 1.18091 D106 -2.93931 -0.00013 -0.00116 -0.00292 -0.00408 -2.94340 D107 1.50499 -0.00005 0.00019 0.00008 0.00027 1.50526 D108 -2.69147 -0.00007 -0.00019 -0.00029 -0.00047 -2.69194 D109 -0.59886 -0.00003 0.00028 -0.00014 0.00014 -0.59872 D110 -2.68928 0.00003 0.00039 -0.00012 0.00026 -2.68901 D111 -0.60255 0.00001 0.00001 -0.00049 -0.00048 -0.60303 D112 1.49007 0.00005 0.00048 -0.00034 0.00013 1.49020 D113 -0.62449 -0.00009 -0.00059 -0.00020 -0.00078 -0.62527 D114 1.46223 -0.00011 -0.00096 -0.00056 -0.00152 1.46071 D115 -2.72834 -0.00007 -0.00050 -0.00042 -0.00091 -2.72925 D116 -1.23052 -0.00001 0.00008 0.00149 0.00158 -1.22895 D117 3.01635 0.00006 0.00080 0.00223 0.00303 3.01937 D118 0.91472 0.00012 0.00108 0.00235 0.00343 0.91815 D119 0.87386 0.00011 0.00102 0.00137 0.00240 0.87626 D120 -1.16245 0.00019 0.00174 0.00211 0.00385 -1.15861 D121 3.01910 0.00024 0.00202 0.00223 0.00425 3.02335 D122 2.96141 -0.00001 0.00044 0.00130 0.00173 2.96314 D123 0.92509 0.00007 0.00115 0.00203 0.00318 0.92827 D124 -1.17654 0.00012 0.00143 0.00216 0.00359 -1.17295 D125 0.11206 -0.00004 -0.00022 -0.00111 -0.00134 0.11072 D126 -2.01167 -0.00003 -0.00041 -0.00054 -0.00095 -2.01262 D127 2.17581 0.00000 -0.00031 -0.00058 -0.00090 2.17491 D128 -1.95655 -0.00003 -0.00012 -0.00082 -0.00094 -1.95749 D129 2.20291 -0.00001 -0.00031 -0.00025 -0.00056 2.20235 D130 0.10720 0.00001 -0.00022 -0.00029 -0.00050 0.10670 D131 2.21877 -0.00001 -0.00022 -0.00081 -0.00103 2.21774 D132 0.09504 0.00000 -0.00041 -0.00023 -0.00064 0.09440 D133 -2.00067 0.00003 -0.00031 -0.00027 -0.00059 -2.00125 D134 -0.99859 0.00006 0.00162 -0.00007 0.00155 -0.99704 D135 3.12011 -0.00002 0.00091 -0.00039 0.00051 3.12062 D136 1.09790 0.00004 0.00142 -0.00048 0.00094 1.09884 D137 1.13146 0.00002 0.00155 -0.00003 0.00152 1.13298 D138 -1.03303 -0.00005 0.00084 -0.00035 0.00048 -1.03255 D139 -3.05525 0.00000 0.00135 -0.00044 0.00091 -3.05433 D140 -3.08742 0.00006 0.00168 0.00000 0.00168 -3.08574 D141 1.03128 -0.00002 0.00097 -0.00033 0.00064 1.03192 D142 -0.99094 0.00004 0.00148 -0.00041 0.00107 -0.98986 D143 1.29959 0.00006 -0.00049 -0.00061 -0.00110 1.29849 D144 -3.13572 -0.00003 -0.00139 -0.00159 -0.00297 -3.13870 D145 -0.95414 -0.00009 -0.00177 -0.00119 -0.00296 -0.95710 D146 -2.91315 0.00009 -0.00045 -0.00043 -0.00088 -2.91404 D147 -1.06528 0.00001 -0.00135 -0.00142 -0.00276 -1.06804 D148 1.11630 -0.00006 -0.00173 -0.00102 -0.00275 1.11355 D149 -0.79706 0.00005 -0.00059 -0.00073 -0.00132 -0.79838 D150 1.05081 -0.00003 -0.00148 -0.00171 -0.00319 1.04762 D151 -3.05079 -0.00010 -0.00186 -0.00132 -0.00318 -3.05397 D152 0.97870 0.00000 0.00142 0.00108 0.00250 0.98120 D153 3.08090 0.00000 0.00154 0.00104 0.00258 3.08348 D154 -1.13450 -0.00001 0.00144 0.00094 0.00238 -1.13212 D155 -0.95454 0.00002 0.00143 0.00087 0.00230 -0.95224 D156 1.14766 0.00002 0.00155 0.00083 0.00238 1.15004 D157 -3.06774 0.00001 0.00145 0.00073 0.00218 -3.06557 D158 -3.09467 0.00003 0.00181 0.00096 0.00277 -3.09190 D159 -0.99247 0.00003 0.00192 0.00093 0.00285 -0.98962 D160 1.07531 0.00001 0.00182 0.00083 0.00265 1.07796 D161 -2.18764 0.00015 0.00504 -0.00354 0.00150 -2.18614 D162 1.89646 0.00009 0.00519 -0.00377 0.00142 1.89787 D163 -0.13182 0.00002 0.00451 -0.00311 0.00140 -0.13042 D164 2.67327 0.00002 -0.00363 0.00330 -0.00034 2.67293 D165 -1.50875 0.00001 -0.00422 0.00300 -0.00123 -1.50998 D166 0.52560 -0.00002 -0.00381 0.00285 -0.00095 0.52464 D167 -0.42150 0.00000 -0.00375 0.00235 -0.00140 -0.42290 D168 -2.53286 0.00002 -0.00368 0.00278 -0.00090 -2.53376 D169 1.69058 0.00001 -0.00362 0.00247 -0.00114 1.68944 D170 -0.84142 0.00001 0.00163 -0.00163 -0.00001 -0.84143 D171 1.27613 0.00003 0.00133 -0.00130 0.00003 1.27616 D172 -2.93754 0.00001 0.00141 -0.00126 0.00014 -2.93740 D173 0.83770 -0.00002 0.00142 -0.00067 0.00076 0.83846 D174 -1.26761 -0.00001 0.00203 -0.00124 0.00078 -1.26683 D175 2.88558 -0.00001 0.00152 -0.00103 0.00050 2.88607 D176 2.90664 -0.00001 0.00100 -0.00070 0.00030 2.90695 D177 0.80134 -0.00001 0.00160 -0.00127 0.00033 0.80166 D178 -1.32866 0.00000 0.00109 -0.00106 0.00004 -1.32863 D179 -1.26388 -0.00001 0.00128 -0.00073 0.00055 -1.26333 D180 2.91400 0.00000 0.00188 -0.00130 0.00058 2.91457 D181 0.78400 0.00001 0.00138 -0.00109 0.00029 0.78428 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.019485 0.001800 NO RMS Displacement 0.003506 0.001200 NO Predicted change in Energy=-1.051225D-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 6 0 0.197492 -0.768924 1.444911 2 6 0 0.905412 0.558084 0.958817 3 1 0 0.487969 -1.564978 0.757677 4 1 0 0.623181 -1.028275 2.418133 5 6 0 -0.028820 1.654238 0.281174 6 6 0 -0.908402 1.072411 -0.850041 7 6 0 -2.425544 1.315947 -0.983735 8 6 0 -1.298368 -0.700256 1.534737 9 6 0 -0.822887 2.385381 1.384247 10 6 0 2.935638 1.491086 -0.324958 11 8 0 -0.336121 0.509469 -1.776403 12 6 0 -2.160651 -1.112898 0.595258 13 1 0 -2.530741 1.775755 -1.972975 14 6 0 -3.356042 0.053505 -0.983782 15 6 0 -2.722237 -1.123010 -1.765944 16 6 0 2.015942 2.316018 -1.222058 17 6 0 0.818117 2.784767 -0.403773 18 1 0 1.693084 1.730285 -2.086347 19 1 0 2.560086 3.188767 -1.601776 20 1 0 0.142956 3.400502 -1.010751 21 1 0 1.186725 3.439616 0.395984 22 6 0 -1.829411 -1.836322 -0.703410 23 1 0 -4.314120 0.368615 -1.414469 24 6 0 -4.639672 -1.696685 0.385331 25 1 0 -3.503638 -1.786241 -2.144851 26 1 0 -2.136440 -0.777211 -2.616808 27 1 0 -0.771356 -1.778108 -0.955840 28 1 0 -2.085160 -2.899273 -0.615461 29 6 0 -3.577873 -0.569664 0.442266 30 6 0 -4.055030 0.427458 1.503359 31 1 0 -4.783837 -2.117105 1.385872 32 1 0 -5.602131 -1.296443 0.047279 33 1 0 -4.368743 -2.519571 -0.278011 34 1 0 -3.411126 1.299863 1.603825 35 1 0 -5.058764 0.785696 1.250603 36 1 0 -4.114790 -0.053588 2.485514 37 1 0 -2.784752 2.041762 -0.255198 38 6 0 2.246581 0.220807 0.211038 39 1 0 1.254700 1.083933 1.857334 40 1 0 3.229032 2.103904 0.537609 41 1 0 3.854739 1.209609 -0.845698 42 16 0 2.078095 -1.022855 -1.207044 43 16 0 3.382982 -0.571888 1.473123 44 6 0 3.336803 -2.243396 -0.641064 45 6 0 4.345060 -1.545288 0.261411 46 1 0 3.818641 -2.654610 -1.533511 47 1 0 2.840034 -3.054470 -0.102016 48 1 0 5.009142 -0.891787 -0.310525 49 1 0 4.951954 -2.261924 0.822182 50 1 0 -1.699804 -0.169298 2.393799 51 1 0 -1.526563 1.744465 1.905216 52 1 0 -1.376492 3.232188 0.966473 53 1 0 -0.128728 2.788514 2.127969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4298227 0.1744021 0.1603551 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 2569.9852191546 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 = 2569.9032546536 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= 1.46D-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 0.000565 0.000194 0.000130 Ang= 0.07 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= 25842675. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 2919 1470. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2923 2884. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88434143 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 6 0.000061576 -0.000090708 -0.000067004 2 6 -0.000053939 -0.000052796 0.000048977 3 1 0.000036472 -0.000011823 -0.000011136 4 1 0.000008800 0.000018217 -0.000022264 5 6 0.000009533 0.000030985 0.000033615 6 6 -0.000090166 -0.000055974 -0.000103451 7 6 -0.000012711 0.000054283 0.000048925 8 6 -0.000007194 0.000022728 0.000082552 9 6 0.000012715 -0.000008228 -0.000019515 10 6 -0.000069230 -0.000009999 -0.000015397 11 8 0.000078252 -0.000010405 0.000067810 12 6 0.000036962 0.000074358 0.000059660 13 1 -0.000017269 0.000011348 -0.000005797 14 6 0.000005122 0.000008903 -0.000030547 15 6 0.000002871 -0.000024105 -0.000025095 16 6 0.000028089 0.000009431 0.000015044 17 6 -0.000002824 0.000002754 0.000012465 18 1 0.000021190 -0.000003646 -0.000004000 19 1 0.000013030 0.000000567 -0.000007419 20 1 -0.000005485 -0.000007208 -0.000002924 21 1 -0.000006329 -0.000000525 -0.000009264 22 6 0.000007069 -0.000003752 -0.000027207 23 1 -0.000000349 0.000000957 0.000013884 24 6 0.000011685 0.000016776 0.000019035 25 1 -0.000003266 -0.000009572 0.000008863 26 1 -0.000004641 0.000005557 0.000002137 27 1 0.000009215 -0.000009932 0.000004717 28 1 -0.000012961 -0.000004111 -0.000027865 29 6 -0.000008258 -0.000014980 -0.000038051 30 6 0.000036038 -0.000032914 -0.000020111 31 1 -0.000001432 -0.000003454 -0.000007141 32 1 -0.000000839 0.000004558 -0.000000146 33 1 -0.000032862 0.000030864 -0.000000059 34 1 0.000035021 -0.000028752 -0.000072791 35 1 0.000006248 -0.000002021 -0.000007175 36 1 0.000012083 0.000003007 -0.000003898 37 1 -0.000022102 0.000030925 -0.000007783 38 6 0.000096331 0.000040570 -0.000006009 39 1 0.000026883 0.000019321 0.000012400 40 1 -0.000010056 -0.000019728 -0.000016082 41 1 -0.000022454 -0.000019654 -0.000008552 42 16 -0.000091960 -0.000017814 0.000020676 43 16 -0.000073058 0.000005808 0.000068414 44 6 0.000033942 -0.000001363 0.000002447 45 6 -0.000051316 0.000048142 0.000002612 46 1 0.000002326 -0.000003059 0.000006755 47 1 -0.000006353 -0.000017448 0.000002388 48 1 0.000015947 0.000011533 0.000005644 49 1 0.000012816 -0.000013528 0.000001460 50 1 -0.000015545 0.000015041 0.000011327 51 1 -0.000029076 -0.000006454 0.000028691 52 1 0.000023646 0.000004433 -0.000018774 53 1 0.000007817 0.000012889 0.000004961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103451 RMS 0.000031622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152863 RMS 0.000031975 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 4 5 3 6 7 8 9 10 11 DE= -7.23D-06 DEPred=-1.05D-05 R= 6.88D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 5.0454D-01 9.5034D-02 Trust test= 6.88D-01 RLast= 3.17D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 -1 0 -1 -1 1 1 0 Eigenvalues --- 0.00230 0.00255 0.00281 0.00337 0.00376 Eigenvalues --- 0.00453 0.00595 0.00737 0.00828 0.00929 Eigenvalues --- 0.01115 0.01355 0.01703 0.01805 0.01999 Eigenvalues --- 0.02193 0.02490 0.02906 0.03012 0.03270 Eigenvalues --- 0.03637 0.03855 0.03999 0.04031 0.04184 Eigenvalues --- 0.04277 0.04393 0.04428 0.04594 0.04796 Eigenvalues --- 0.04832 0.04883 0.04963 0.05090 0.05155 Eigenvalues --- 0.05179 0.05211 0.05216 0.05460 0.05558 Eigenvalues --- 0.05595 0.05606 0.05667 0.05781 0.05810 Eigenvalues --- 0.05878 0.05981 0.06253 0.06447 0.06624 Eigenvalues --- 0.06867 0.06995 0.07257 0.07660 0.07803 Eigenvalues --- 0.08056 0.08171 0.08190 0.08387 0.08828 Eigenvalues --- 0.08881 0.09282 0.09389 0.09682 0.09870 Eigenvalues --- 0.10027 0.10132 0.10306 0.10605 0.10859 Eigenvalues --- 0.11059 0.11154 0.11185 0.12011 0.12599 Eigenvalues --- 0.13192 0.13760 0.15675 0.15835 0.15966 Eigenvalues --- 0.15986 0.15993 0.15999 0.16000 0.16002 Eigenvalues --- 0.16050 0.16107 0.16229 0.16456 0.17551 Eigenvalues --- 0.19087 0.19847 0.20013 0.20180 0.20772 Eigenvalues --- 0.21371 0.22049 0.22398 0.23793 0.24213 Eigenvalues --- 0.24807 0.24947 0.25390 0.25616 0.25810 Eigenvalues --- 0.26420 0.26905 0.27238 0.27569 0.27601 Eigenvalues --- 0.27936 0.28449 0.28743 0.28865 0.29338 Eigenvalues --- 0.29556 0.29989 0.30434 0.31323 0.32435 Eigenvalues --- 0.33252 0.33567 0.33715 0.33749 0.33775 Eigenvalues --- 0.33826 0.33850 0.33925 0.33967 0.33990 Eigenvalues --- 0.34020 0.34030 0.34061 0.34074 0.34077 Eigenvalues --- 0.34110 0.34120 0.34155 0.34209 0.34244 Eigenvalues --- 0.34335 0.34343 0.34379 0.34447 0.34528 Eigenvalues --- 0.34708 0.34939 0.35198 0.35484 0.35884 Eigenvalues --- 0.42429 0.54246 0.88407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.48382130D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61195 0.21770 0.10590 0.04820 0.01625 Iteration 1 RMS(Cart)= 0.00185024 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98696 -0.00011 -0.00052 0.00041 -0.00011 2.98685 R2 2.06177 0.00002 0.00008 -0.00006 0.00003 2.06179 R3 2.06632 0.00003 0.00006 -0.00002 0.00004 2.06636 R4 2.83483 -0.00001 -0.00023 0.00022 -0.00001 2.83482 R5 3.00790 -0.00004 -0.00004 0.00010 0.00006 3.00796 R6 2.97094 -0.00015 -0.00063 0.00023 -0.00040 2.97054 R7 2.07513 0.00000 0.00005 -0.00006 -0.00001 2.07512 R8 2.92257 -0.00002 -0.00005 0.00004 0.00000 2.92256 R9 2.91648 -0.00001 -0.00002 0.00001 -0.00001 2.91647 R10 2.96666 0.00001 -0.00007 0.00030 0.00023 2.96689 R11 2.91466 -0.00002 0.00025 -0.00024 0.00001 2.91466 R12 2.31640 0.00009 0.00009 -0.00003 0.00006 2.31646 R13 2.07103 -0.00001 -0.00001 0.00001 0.00000 2.07103 R14 2.96367 -0.00005 -0.00003 -0.00003 -0.00006 2.96361 R15 2.05850 0.00003 -0.00005 0.00013 0.00008 2.05859 R16 2.53281 -0.00009 -0.00005 -0.00003 -0.00008 2.53273 R17 2.05369 0.00001 0.00010 -0.00011 -0.00001 2.05368 R18 2.05046 0.00002 0.00006 -0.00008 -0.00002 2.05043 R19 2.06845 -0.00001 0.00000 -0.00001 -0.00002 2.06843 R20 2.06793 0.00000 0.00002 -0.00002 0.00000 2.06793 R21 2.88525 -0.00004 -0.00007 -0.00005 -0.00012 2.88513 R22 2.91269 0.00005 0.00006 0.00000 0.00006 2.91275 R23 2.07496 0.00001 0.00003 -0.00001 0.00001 2.07497 R24 2.06590 -0.00001 -0.00002 0.00000 -0.00002 2.06588 R25 2.87810 -0.00001 -0.00009 0.00005 -0.00004 2.87806 R26 2.88270 -0.00004 -0.00012 0.00017 0.00005 2.88275 R27 2.92613 0.00002 -0.00017 0.00020 0.00003 2.92616 R28 2.07242 0.00000 0.00005 -0.00006 -0.00002 2.07240 R29 2.97063 -0.00002 -0.00010 0.00004 -0.00005 2.97058 R30 2.94878 0.00004 -0.00021 0.00014 -0.00007 2.94871 R31 2.06494 0.00001 0.00003 0.00000 0.00002 2.06496 R32 2.05859 0.00000 -0.00003 0.00003 0.00000 2.05859 R33 2.88089 0.00003 0.00012 -0.00005 0.00007 2.88096 R34 2.06518 0.00000 0.00001 -0.00002 -0.00001 2.06517 R35 2.07179 0.00001 0.00000 0.00000 0.00001 2.07179 R36 2.07302 0.00001 0.00000 0.00002 0.00003 2.07304 R37 2.07381 0.00001 0.00005 -0.00003 0.00001 2.07382 R38 2.05849 0.00001 0.00011 -0.00010 0.00001 2.05850 R39 2.07268 -0.00003 -0.00007 0.00003 -0.00004 2.07264 R40 2.92806 0.00004 0.00009 -0.00005 0.00005 2.92810 R41 2.06890 -0.00001 -0.00001 0.00000 -0.00001 2.06889 R42 2.07078 0.00000 0.00002 -0.00003 -0.00001 2.07077 R43 2.06194 -0.00002 -0.00001 -0.00001 -0.00003 2.06191 R44 2.89557 -0.00002 -0.00002 0.00001 -0.00001 2.89556 R45 2.05780 0.00008 0.00005 0.00002 0.00006 2.05787 R46 2.06983 0.00000 -0.00003 0.00004 0.00001 2.06984 R47 2.06975 0.00000 0.00003 -0.00004 -0.00001 2.06974 R48 3.57854 0.00000 -0.00029 0.00034 0.00004 3.57859 R49 3.54173 -0.00005 0.00019 -0.00034 -0.00016 3.54157 R50 3.48161 0.00004 -0.00032 0.00044 0.00012 3.48173 R51 3.45430 -0.00004 -0.00004 -0.00005 -0.00009 3.45421 R52 2.87735 0.00000 -0.00005 0.00008 0.00003 2.87738 R53 2.06813 0.00000 0.00001 -0.00002 0.00000 2.06813 R54 2.06594 -0.00001 -0.00003 0.00002 -0.00001 2.06593 R55 2.06593 -0.00001 -0.00003 0.00002 -0.00001 2.06592 R56 2.06694 0.00000 -0.00004 0.00005 0.00001 2.06695 A1 1.87507 -0.00001 -0.00002 -0.00009 -0.00011 1.87496 A2 1.87390 0.00000 -0.00015 0.00000 -0.00015 1.87376 A3 2.01151 -0.00004 0.00000 0.00014 0.00014 2.01164 A4 1.85868 0.00000 0.00000 -0.00001 0.00000 1.85868 A5 1.91410 0.00005 0.00028 -0.00006 0.00022 1.91431 A6 1.92385 0.00000 -0.00012 0.00001 -0.00010 1.92374 A7 2.03333 0.00007 0.00050 0.00032 0.00082 2.03415 A8 1.92648 -0.00010 -0.00059 0.00009 -0.00051 1.92597 A9 1.86801 -0.00002 -0.00048 0.00024 -0.00024 1.86776 A10 2.03303 0.00004 0.00014 0.00009 0.00023 2.03326 A11 1.77753 0.00000 0.00016 -0.00022 -0.00005 1.77748 A12 1.79320 0.00000 0.00025 -0.00068 -0.00043 1.79277 A13 1.96723 0.00000 0.00010 0.00014 0.00025 1.96747 A14 1.90070 0.00001 -0.00006 -0.00007 -0.00013 1.90057 A15 1.94446 -0.00001 -0.00003 0.00005 0.00001 1.94448 A16 1.99148 -0.00002 -0.00006 -0.00006 -0.00012 1.99137 A17 1.83239 0.00002 -0.00006 0.00025 0.00019 1.83257 A18 1.82168 0.00001 0.00011 -0.00034 -0.00022 1.82145 A19 2.16933 -0.00012 -0.00023 0.00010 -0.00012 2.16921 A20 2.04881 0.00005 0.00006 0.00004 0.00010 2.04891 A21 2.05583 0.00008 0.00018 -0.00007 0.00011 2.05594 A22 1.81204 0.00002 0.00015 -0.00007 0.00008 1.81212 A23 2.04486 0.00003 0.00004 -0.00007 -0.00003 2.04483 A24 1.95153 -0.00002 0.00019 -0.00021 -0.00003 1.95150 A25 1.85537 -0.00001 -0.00014 0.00028 0.00014 1.85551 A26 1.86762 0.00000 -0.00018 0.00022 0.00004 1.86766 A27 1.91849 -0.00003 -0.00009 -0.00007 -0.00016 1.91833 A28 2.19623 0.00009 -0.00031 0.00047 0.00015 2.19639 A29 2.02421 -0.00003 0.00012 -0.00020 -0.00008 2.02413 A30 2.05652 -0.00006 0.00013 -0.00029 -0.00016 2.05637 A31 1.97905 0.00000 -0.00005 0.00002 -0.00003 1.97903 A32 1.93257 -0.00001 0.00005 -0.00009 -0.00004 1.93253 A33 1.91124 0.00000 0.00010 -0.00006 0.00004 1.91128 A34 1.88833 0.00000 0.00001 -0.00004 -0.00002 1.88831 A35 1.87829 0.00001 -0.00010 0.00017 0.00007 1.87836 A36 1.87049 0.00000 -0.00001 0.00000 -0.00002 1.87048 A37 1.96094 0.00000 -0.00033 0.00007 -0.00026 1.96068 A38 1.89756 -0.00002 0.00002 -0.00008 -0.00006 1.89750 A39 1.94514 -0.00001 -0.00019 0.00012 -0.00006 1.94507 A40 1.88204 0.00002 0.00028 -0.00007 0.00021 1.88225 A41 1.90636 0.00001 0.00026 -0.00014 0.00012 1.90647 A42 1.86842 0.00000 -0.00002 0.00009 0.00008 1.86849 A43 2.21931 0.00009 -0.00020 0.00018 -0.00002 2.21929 A44 2.16321 -0.00012 -0.00029 -0.00013 -0.00042 2.16279 A45 1.86052 0.00002 0.00025 0.00005 0.00030 1.86082 A46 1.94850 0.00004 -0.00001 0.00019 0.00018 1.94868 A47 1.86194 -0.00002 0.00013 -0.00026 -0.00013 1.86181 A48 1.98538 -0.00004 -0.00019 -0.00001 -0.00020 1.98518 A49 1.95792 0.00000 -0.00005 -0.00004 -0.00009 1.95783 A50 1.78727 0.00000 0.00022 0.00014 0.00036 1.78763 A51 1.92504 0.00002 -0.00012 0.00000 -0.00012 1.92492 A52 1.81066 0.00000 0.00002 0.00009 0.00010 1.81076 A53 1.92157 0.00000 0.00015 -0.00015 0.00000 1.92156 A54 1.95353 0.00000 -0.00014 0.00015 0.00001 1.95354 A55 1.94746 0.00000 0.00008 -0.00017 -0.00009 1.94737 A56 1.94903 0.00000 -0.00010 0.00008 -0.00002 1.94901 A57 1.88217 0.00000 0.00000 0.00000 -0.00001 1.88216 A58 1.90079 -0.00002 0.00001 -0.00002 -0.00001 1.90078 A59 1.93163 0.00000 -0.00006 -0.00005 -0.00010 1.93153 A60 1.91202 0.00000 0.00003 -0.00010 -0.00006 1.91196 A61 1.93604 0.00003 -0.00005 0.00024 0.00018 1.93622 A62 1.90828 0.00001 0.00010 -0.00013 -0.00003 1.90825 A63 1.87483 0.00000 -0.00003 0.00005 0.00002 1.87485 A64 2.02267 -0.00001 -0.00011 0.00043 0.00032 2.02298 A65 1.88976 0.00000 -0.00001 0.00010 0.00009 1.88984 A66 1.86812 0.00000 0.00018 -0.00034 -0.00016 1.86796 A67 1.93818 0.00001 -0.00010 0.00013 0.00003 1.93821 A68 1.88676 0.00000 0.00005 -0.00025 -0.00020 1.88656 A69 1.84941 0.00000 0.00002 -0.00014 -0.00012 1.84930 A70 1.81218 -0.00001 0.00014 -0.00006 0.00008 1.81226 A71 1.96434 0.00001 0.00023 -0.00019 0.00004 1.96438 A72 1.91903 -0.00001 -0.00039 0.00034 -0.00004 1.91899 A73 1.95361 0.00000 0.00002 -0.00005 -0.00004 1.95357 A74 1.94357 0.00000 -0.00008 0.00005 -0.00002 1.94354 A75 1.87220 0.00000 0.00006 -0.00008 -0.00002 1.87218 A76 1.91343 -0.00002 -0.00007 0.00006 -0.00001 1.91342 A77 1.92575 0.00000 0.00002 -0.00004 -0.00002 1.92573 A78 1.98311 0.00005 0.00023 -0.00013 0.00010 1.98321 A79 1.88235 0.00000 -0.00004 0.00002 -0.00003 1.88232 A80 1.87411 -0.00002 -0.00010 0.00008 -0.00002 1.87408 A81 1.88178 -0.00002 -0.00005 0.00003 -0.00002 1.88176 A82 1.67202 0.00003 0.00021 0.00000 0.00021 1.67223 A83 1.96201 -0.00002 0.00016 -0.00004 0.00012 1.96213 A84 2.03935 -0.00003 -0.00023 0.00001 -0.00023 2.03912 A85 1.93019 0.00001 0.00007 0.00017 0.00024 1.93043 A86 1.99784 -0.00005 -0.00026 -0.00022 -0.00049 1.99735 A87 1.86020 0.00005 0.00008 0.00008 0.00015 1.86035 A88 1.98351 -0.00003 0.00001 -0.00008 -0.00007 1.98344 A89 1.91602 0.00000 -0.00001 0.00007 0.00005 1.91607 A90 1.93068 0.00000 -0.00001 -0.00001 -0.00003 1.93065 A91 1.87668 0.00001 0.00000 -0.00001 -0.00001 1.87667 A92 1.87696 0.00001 -0.00002 0.00005 0.00003 1.87699 A93 1.87610 0.00001 0.00004 -0.00001 0.00004 1.87613 A94 1.94977 -0.00001 0.00005 -0.00031 -0.00026 1.94951 A95 2.00554 -0.00001 -0.00025 0.00007 -0.00018 2.00536 A96 1.86262 -0.00010 -0.00023 -0.00050 -0.00074 1.86188 A97 1.89717 0.00001 0.00006 0.00023 0.00029 1.89746 A98 1.88776 0.00009 0.00037 0.00039 0.00075 1.88851 A99 1.85506 0.00002 0.00004 0.00016 0.00020 1.85526 A100 1.71555 -0.00003 0.00008 -0.00013 -0.00006 1.71549 A101 1.66892 0.00001 0.00004 0.00025 0.00029 1.66921 A102 1.90788 0.00002 0.00013 -0.00006 0.00008 1.90796 A103 1.87465 0.00000 -0.00007 0.00011 0.00003 1.87469 A104 1.90977 -0.00002 -0.00015 0.00008 -0.00007 1.90970 A105 1.94342 0.00001 0.00011 -0.00016 -0.00005 1.94338 A106 1.92708 -0.00001 0.00001 0.00001 0.00002 1.92710 A107 1.90009 0.00000 -0.00004 0.00002 -0.00002 1.90007 A108 1.86349 -0.00001 0.00007 0.00008 0.00015 1.86364 A109 1.92643 0.00000 -0.00021 0.00018 -0.00003 1.92640 A110 1.87662 0.00001 0.00004 -0.00004 0.00000 1.87662 A111 1.94575 0.00001 0.00005 -0.00004 0.00001 1.94575 A112 1.95077 0.00000 0.00004 -0.00004 0.00000 1.95077 A113 1.89951 -0.00001 0.00001 -0.00014 -0.00013 1.89938 D1 1.87639 0.00001 -0.00046 -0.00007 -0.00053 1.87586 D2 -0.49362 -0.00002 -0.00054 -0.00064 -0.00118 -0.49480 D3 -2.43254 0.00004 -0.00031 -0.00001 -0.00032 -2.43286 D4 -2.41352 0.00000 -0.00054 -0.00013 -0.00066 -2.41418 D5 1.49965 -0.00003 -0.00062 -0.00069 -0.00131 1.49834 D6 -0.43927 0.00003 -0.00038 -0.00006 -0.00045 -0.43972 D7 -0.26269 -0.00003 -0.00080 -0.00001 -0.00082 -0.26350 D8 -2.63270 -0.00005 -0.00088 -0.00058 -0.00146 -2.63416 D9 1.71156 0.00000 -0.00065 0.00005 -0.00060 1.71096 D10 1.68190 0.00000 0.00024 -0.00073 -0.00050 1.68141 D11 -1.33683 0.00002 0.00077 -0.00045 0.00032 -1.33651 D12 -0.43618 0.00000 0.00005 -0.00066 -0.00061 -0.43679 D13 2.82827 0.00002 0.00058 -0.00038 0.00021 2.82847 D14 -2.47717 -0.00003 -0.00005 -0.00062 -0.00067 -2.47784 D15 0.78728 -0.00001 0.00048 -0.00034 0.00014 0.78742 D16 -0.89260 0.00004 0.00036 0.00042 0.00077 -0.89183 D17 1.33589 0.00002 0.00031 0.00039 0.00070 1.33659 D18 -2.94733 0.00003 0.00039 -0.00003 0.00036 -2.94697 D19 1.43029 0.00001 0.00014 0.00102 0.00116 1.43145 D20 -2.62441 -0.00002 0.00009 0.00100 0.00109 -2.62332 D21 -0.62444 -0.00001 0.00017 0.00058 0.00075 -0.62369 D22 -2.91781 0.00003 0.00059 0.00012 0.00071 -2.91709 D23 -0.68932 0.00000 0.00055 0.00010 0.00064 -0.68868 D24 1.31065 0.00001 0.00063 -0.00033 0.00030 1.31095 D25 3.10276 0.00005 0.00038 0.00101 0.00139 3.10415 D26 0.93103 0.00005 0.00046 0.00089 0.00135 0.93238 D27 -1.12043 0.00009 0.00071 0.00100 0.00171 -1.11872 D28 0.73261 0.00001 0.00012 0.00033 0.00046 0.73306 D29 -1.43913 0.00000 0.00020 0.00022 0.00042 -1.43871 D30 2.79260 0.00005 0.00045 0.00032 0.00077 2.79338 D31 -1.19341 -0.00001 -0.00028 0.00097 0.00069 -1.19272 D32 2.91804 -0.00001 -0.00020 0.00086 0.00065 2.91869 D33 0.86659 0.00003 0.00005 0.00096 0.00100 0.86759 D34 2.29589 -0.00005 -0.00103 -0.00022 -0.00124 2.29464 D35 -0.99470 0.00000 -0.00089 0.00034 -0.00055 -0.99525 D36 0.11614 -0.00004 -0.00098 -0.00020 -0.00118 0.11496 D37 3.10873 0.00001 -0.00084 0.00036 -0.00048 3.10825 D38 -1.86763 -0.00005 -0.00105 0.00008 -0.00097 -1.86859 D39 1.12497 0.00000 -0.00091 0.00064 -0.00027 1.12470 D40 -1.14437 -0.00002 -0.00185 -0.00129 -0.00314 -1.14751 D41 3.01246 -0.00001 -0.00186 -0.00120 -0.00306 3.00940 D42 0.95358 -0.00001 -0.00194 -0.00110 -0.00304 0.95054 D43 1.07033 -0.00003 -0.00180 -0.00121 -0.00301 1.06733 D44 -1.05603 -0.00002 -0.00182 -0.00111 -0.00292 -1.05895 D45 -3.11490 -0.00002 -0.00189 -0.00102 -0.00291 -3.11781 D46 3.06045 -0.00001 -0.00184 -0.00114 -0.00298 3.05747 D47 0.93409 -0.00001 -0.00185 -0.00104 -0.00289 0.93119 D48 -1.12479 0.00000 -0.00193 -0.00095 -0.00287 -1.12766 D49 0.76570 -0.00002 -0.00027 -0.00115 -0.00143 0.76427 D50 2.95613 -0.00001 -0.00050 -0.00057 -0.00107 2.95505 D51 -1.34025 -0.00001 -0.00040 -0.00085 -0.00125 -1.34150 D52 -1.36881 -0.00002 -0.00034 -0.00151 -0.00185 -1.37066 D53 0.82162 -0.00001 -0.00057 -0.00093 -0.00150 0.82012 D54 2.80843 -0.00001 -0.00047 -0.00121 -0.00168 2.80675 D55 2.81414 -0.00001 -0.00029 -0.00141 -0.00170 2.81244 D56 -1.27861 0.00000 -0.00053 -0.00082 -0.00135 -1.27996 D57 0.70819 0.00000 -0.00042 -0.00110 -0.00152 0.70667 D58 2.12527 0.00001 0.00046 -0.00022 0.00024 2.12550 D59 -2.11902 0.00003 0.00041 0.00004 0.00045 -2.11857 D60 0.11781 0.00001 0.00050 -0.00034 0.00016 0.11797 D61 -0.86678 -0.00003 0.00033 -0.00079 -0.00046 -0.86724 D62 1.17212 -0.00001 0.00028 -0.00053 -0.00025 1.17187 D63 -2.87424 -0.00004 0.00037 -0.00091 -0.00054 -2.87477 D64 -0.67207 -0.00003 0.00039 -0.00018 0.00020 -0.67187 D65 -2.81674 -0.00004 0.00037 -0.00007 0.00029 -2.81645 D66 1.33997 -0.00003 0.00054 0.00012 0.00066 1.34063 D67 1.34306 0.00001 0.00050 -0.00012 0.00038 1.34345 D68 -0.80161 0.00000 0.00048 -0.00001 0.00047 -0.80113 D69 -2.92808 0.00001 0.00065 0.00018 0.00084 -2.92724 D70 -2.92467 -0.00001 0.00017 0.00026 0.00042 -2.92424 D71 1.21385 -0.00002 0.00015 0.00037 0.00051 1.21436 D72 -0.91262 0.00000 0.00032 0.00056 0.00088 -0.91175 D73 0.09368 0.00004 -0.00029 0.00129 0.00100 0.09468 D74 -2.70617 0.00007 0.00065 0.00090 0.00155 -2.70462 D75 3.11038 0.00002 -0.00083 0.00101 0.00018 3.11055 D76 0.31053 0.00005 0.00011 0.00062 0.00072 0.31125 D77 1.08601 0.00001 0.00031 0.00019 0.00050 1.08651 D78 -1.04667 -0.00001 0.00041 -0.00006 0.00035 -1.04633 D79 -3.11080 0.00000 0.00046 -0.00004 0.00043 -3.11037 D80 -0.99572 0.00000 0.00015 0.00028 0.00044 -0.99528 D81 -3.12840 -0.00002 0.00025 0.00003 0.00028 -3.12812 D82 1.09066 -0.00001 0.00030 0.00006 0.00036 1.09102 D83 -3.05107 0.00002 0.00027 0.00015 0.00042 -3.05065 D84 1.09944 0.00000 0.00037 -0.00011 0.00026 1.09970 D85 -0.96469 0.00001 0.00042 -0.00008 0.00034 -0.96435 D86 -0.96252 -0.00002 -0.00030 -0.00077 -0.00107 -0.96359 D87 1.26864 -0.00003 -0.00055 -0.00073 -0.00127 1.26736 D88 -3.00740 0.00005 -0.00027 -0.00022 -0.00049 -3.00789 D89 1.12826 -0.00003 -0.00029 -0.00087 -0.00117 1.12709 D90 -2.92377 -0.00004 -0.00054 -0.00083 -0.00137 -2.92514 D91 -0.91663 0.00004 -0.00027 -0.00032 -0.00058 -0.91721 D92 -3.13028 -0.00001 -0.00002 -0.00087 -0.00090 -3.13117 D93 -0.89912 -0.00002 -0.00027 -0.00083 -0.00110 -0.90022 D94 1.10802 0.00006 0.00000 -0.00032 -0.00031 1.10771 D95 -2.38035 0.00002 0.00006 0.00013 0.00019 -2.38016 D96 -0.26418 0.00002 0.00030 -0.00008 0.00022 -0.26396 D97 1.82179 0.00002 0.00027 -0.00007 0.00020 1.82198 D98 0.46690 -0.00003 -0.00082 0.00043 -0.00039 0.46650 D99 2.58307 -0.00003 -0.00059 0.00022 -0.00036 2.58271 D100 -1.61415 -0.00003 -0.00062 0.00023 -0.00038 -1.61453 D101 2.03107 0.00002 0.00007 0.00026 0.00033 2.03139 D102 -2.24313 0.00004 0.00030 0.00044 0.00074 -2.24239 D103 -0.08425 0.00007 0.00035 0.00052 0.00087 -0.08338 D104 -0.82808 0.00003 0.00091 -0.00010 0.00081 -0.82727 D105 1.18091 0.00005 0.00113 0.00009 0.00122 1.18213 D106 -2.94340 0.00008 0.00119 0.00017 0.00135 -2.94204 D107 1.50526 -0.00001 0.00000 0.00071 0.00071 1.50597 D108 -2.69194 -0.00001 0.00018 0.00049 0.00066 -2.69128 D109 -0.59872 -0.00001 0.00018 0.00048 0.00066 -0.59806 D110 -2.68901 -0.00001 0.00012 0.00048 0.00061 -2.68840 D111 -0.60303 -0.00001 0.00030 0.00026 0.00056 -0.60246 D112 1.49020 -0.00001 0.00031 0.00025 0.00056 1.49076 D113 -0.62527 0.00002 0.00009 0.00054 0.00063 -0.62464 D114 1.46071 0.00002 0.00027 0.00032 0.00059 1.46130 D115 -2.72925 0.00002 0.00027 0.00031 0.00059 -2.72866 D116 -1.22895 -0.00006 -0.00061 -0.00064 -0.00125 -1.23020 D117 3.01937 -0.00006 -0.00090 -0.00065 -0.00156 3.01782 D118 0.91815 -0.00010 -0.00087 -0.00073 -0.00160 0.91655 D119 0.87626 -0.00003 -0.00058 -0.00033 -0.00090 0.87535 D120 -1.15861 -0.00003 -0.00087 -0.00034 -0.00121 -1.15982 D121 3.02335 -0.00007 -0.00084 -0.00041 -0.00125 3.02210 D122 2.96314 -0.00002 -0.00057 -0.00030 -0.00087 2.96227 D123 0.92827 -0.00002 -0.00086 -0.00031 -0.00117 0.92710 D124 -1.17295 -0.00006 -0.00083 -0.00038 -0.00121 -1.17416 D125 0.11072 0.00001 0.00042 -0.00060 -0.00018 0.11055 D126 -2.01262 0.00000 0.00005 -0.00030 -0.00026 -2.01288 D127 2.17491 0.00000 0.00001 -0.00020 -0.00020 2.17472 D128 -1.95749 0.00000 0.00020 -0.00039 -0.00019 -1.95768 D129 2.20235 -0.00001 -0.00018 -0.00009 -0.00027 2.20208 D130 0.10670 -0.00001 -0.00022 0.00001 -0.00021 0.10649 D131 2.21774 0.00001 0.00021 -0.00032 -0.00011 2.21763 D132 0.09440 0.00000 -0.00016 -0.00003 -0.00019 0.09421 D133 -2.00125 0.00000 -0.00020 0.00007 -0.00013 -2.00138 D134 -0.99704 0.00000 -0.00014 0.00088 0.00074 -0.99630 D135 3.12062 -0.00001 0.00005 0.00029 0.00034 3.12097 D136 1.09884 0.00000 0.00006 0.00053 0.00058 1.09942 D137 1.13298 0.00000 -0.00023 0.00095 0.00072 1.13369 D138 -1.03255 -0.00001 -0.00004 0.00037 0.00032 -1.03222 D139 -3.05433 -0.00001 -0.00004 0.00060 0.00057 -3.05377 D140 -3.08574 0.00001 -0.00025 0.00108 0.00084 -3.08491 D141 1.03192 0.00001 -0.00006 0.00050 0.00044 1.03236 D142 -0.98986 0.00001 -0.00005 0.00073 0.00068 -0.98918 D143 1.29849 -0.00001 0.00019 -0.00032 -0.00013 1.29836 D144 -3.13870 0.00002 0.00055 -0.00024 0.00031 -3.13839 D145 -0.95710 0.00000 0.00032 -0.00036 -0.00004 -0.95714 D146 -2.91404 -0.00002 0.00010 -0.00029 -0.00019 -2.91422 D147 -1.06804 0.00001 0.00046 -0.00021 0.00025 -1.06779 D148 1.11355 -0.00001 0.00023 -0.00033 -0.00010 1.11345 D149 -0.79838 -0.00001 0.00021 -0.00037 -0.00016 -0.79853 D150 1.04762 0.00002 0.00057 -0.00029 0.00028 1.04790 D151 -3.05397 0.00000 0.00034 -0.00041 -0.00007 -3.05404 D152 0.98120 -0.00001 -0.00021 0.00051 0.00030 0.98150 D153 3.08348 -0.00001 -0.00021 0.00049 0.00027 3.08375 D154 -1.13212 0.00000 -0.00018 0.00051 0.00033 -1.13179 D155 -0.95224 0.00001 -0.00013 0.00066 0.00053 -0.95171 D156 1.15004 0.00001 -0.00014 0.00064 0.00050 1.15054 D157 -3.06557 0.00002 -0.00010 0.00066 0.00056 -3.06501 D158 -3.09190 -0.00001 -0.00010 0.00053 0.00043 -3.09148 D159 -0.98962 -0.00001 -0.00011 0.00050 0.00039 -0.98922 D160 1.07796 0.00000 -0.00008 0.00053 0.00045 1.07842 D161 -2.18614 0.00008 0.00063 0.00116 0.00180 -2.18435 D162 1.89787 0.00009 0.00071 0.00133 0.00204 1.89991 D163 -0.13042 -0.00004 0.00023 0.00069 0.00091 -0.12951 D164 2.67293 -0.00002 -0.00075 -0.00075 -0.00151 2.67142 D165 -1.50998 -0.00004 -0.00062 -0.00119 -0.00182 -1.51179 D166 0.52464 0.00003 -0.00035 -0.00065 -0.00101 0.52364 D167 -0.42290 0.00004 -0.00001 -0.00043 -0.00044 -0.42334 D168 -2.53376 0.00001 -0.00017 -0.00027 -0.00045 -2.53421 D169 1.68944 0.00002 0.00000 -0.00040 -0.00041 1.68903 D170 -0.84143 0.00000 0.00043 0.00037 0.00081 -0.84063 D171 1.27616 0.00001 0.00041 0.00048 0.00089 1.27705 D172 -2.93740 0.00000 0.00033 0.00039 0.00072 -2.93668 D173 0.83846 -0.00002 -0.00023 -0.00001 -0.00024 0.83822 D174 -1.26683 -0.00002 -0.00005 -0.00026 -0.00030 -1.26713 D175 2.88607 -0.00001 -0.00013 -0.00002 -0.00014 2.88593 D176 2.90695 0.00000 -0.00017 0.00000 -0.00017 2.90677 D177 0.80166 0.00000 0.00002 -0.00025 -0.00024 0.80142 D178 -1.32863 0.00001 -0.00006 -0.00001 -0.00008 -1.32871 D179 -1.26333 0.00000 -0.00014 -0.00008 -0.00022 -1.26355 D180 2.91457 0.00000 0.00005 -0.00033 -0.00028 2.91429 D181 0.78428 0.00001 -0.00003 -0.00009 -0.00012 0.78416 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008408 0.001800 NO RMS Displacement 0.001850 0.001200 NO Predicted change in Energy=-1.819479D-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 6 0 0.198446 -0.771159 1.442516 2 6 0 0.905292 0.556991 0.958164 3 1 0 0.489206 -1.565907 0.753870 4 1 0 0.624914 -1.031675 2.415109 5 6 0 -0.028785 1.654071 0.281731 6 6 0 -0.908868 1.073920 -0.849950 7 6 0 -2.426220 1.317079 -0.981992 8 6 0 -1.297391 -0.703652 1.533514 9 6 0 -0.822450 2.384173 1.385774 10 6 0 2.936295 1.492545 -0.321764 11 8 0 -0.337095 0.512273 -1.777454 12 6 0 -2.160183 -1.114753 0.593888 13 1 0 -2.532501 1.778472 -1.970377 14 6 0 -3.356191 0.054287 -0.983048 15 6 0 -2.722675 -1.121117 -1.767144 16 6 0 2.017513 2.318149 -1.219078 17 6 0 0.818379 2.785445 -0.401814 18 1 0 1.696241 1.733289 -2.084540 19 1 0 2.561853 3.191592 -1.596924 20 1 0 0.143575 3.401362 -1.009030 21 1 0 1.185801 3.439940 0.398788 22 6 0 -1.829673 -1.836232 -0.706024 23 1 0 -4.314607 0.369681 -1.412754 24 6 0 -4.640056 -1.696215 0.385839 25 1 0 -3.504239 -1.783717 -2.146856 26 1 0 -2.137063 -0.774102 -2.617638 27 1 0 -0.771703 -1.777958 -0.958819 28 1 0 -2.085688 -2.899220 -0.619585 29 6 0 -3.577112 -0.570229 0.442521 30 6 0 -4.052093 0.426744 1.504724 31 1 0 -4.783608 -2.117205 1.386223 32 1 0 -5.602472 -1.294782 0.049093 33 1 0 -4.370683 -2.518909 -0.278352 34 1 0 -3.407319 1.298604 1.604701 35 1 0 -5.055878 0.785930 1.253502 36 1 0 -4.110881 -0.054745 2.486715 37 1 0 -2.785109 2.041531 -0.251879 38 6 0 2.246909 0.221058 0.211026 39 1 0 1.254240 1.081651 1.857500 40 1 0 3.227886 2.104351 0.542139 41 1 0 3.856364 1.212451 -0.841517 42 16 0 2.079228 -1.019928 -1.209524 43 16 0 3.380869 -0.574542 1.473356 44 6 0 3.335015 -2.243371 -0.643115 45 6 0 4.342995 -1.548270 0.262014 46 1 0 3.817669 -2.654186 -1.535304 47 1 0 2.835943 -3.054339 -0.106051 48 1 0 5.009333 -0.895339 -0.307932 49 1 0 4.947641 -2.266743 0.822876 50 1 0 -1.698494 -0.174115 2.393603 51 1 0 -1.528357 1.743571 1.904079 52 1 0 -1.373470 3.233413 0.969548 53 1 0 -0.128276 2.783669 2.131443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4296258 0.1744453 0.1603802 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 2569.9554358578 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 = 2569.8734712867 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= 1.47D-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 -0.000557 -0.000011 0.000069 Ang= -0.06 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= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 5.00D-15 for 2918 1471. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2835 2301. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88434305 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 6 -0.000001823 -0.000030919 -0.000006013 2 6 -0.000051323 -0.000007026 0.000010778 3 1 0.000010341 -0.000003757 0.000004651 4 1 -0.000006492 -0.000004867 -0.000003089 5 6 0.000017665 0.000013659 0.000010894 6 6 -0.000007608 -0.000037755 -0.000036977 7 6 0.000008344 0.000047048 0.000012724 8 6 -0.000002190 -0.000029074 -0.000023714 9 6 0.000014849 0.000002223 0.000000232 10 6 -0.000001492 0.000011098 0.000038365 11 8 0.000049192 -0.000000446 -0.000008554 12 6 0.000009871 0.000003519 0.000015932 13 1 -0.000011014 0.000012205 -0.000000763 14 6 0.000001671 -0.000007172 -0.000026034 15 6 -0.000019159 0.000015562 0.000003326 16 6 -0.000015208 0.000025991 0.000024846 17 6 0.000006140 0.000016133 0.000004342 18 1 -0.000006450 -0.000013107 0.000020456 19 1 0.000003044 -0.000005617 0.000003282 20 1 0.000004922 0.000004896 0.000012242 21 1 -0.000003408 -0.000001624 -0.000004375 22 6 -0.000021301 -0.000010262 -0.000039924 23 1 -0.000006519 0.000001729 0.000015093 24 6 0.000000169 -0.000012430 -0.000016702 25 1 -0.000012016 0.000002725 0.000007978 26 1 -0.000013051 0.000007251 0.000003578 27 1 0.000016916 -0.000011111 -0.000019735 28 1 -0.000010299 0.000002498 -0.000011250 29 6 -0.000010479 -0.000009630 0.000016145 30 6 0.000015294 0.000011349 -0.000002366 31 1 0.000002885 -0.000000056 -0.000007900 32 1 -0.000004990 0.000003797 0.000003689 33 1 0.000002340 -0.000002351 0.000005368 34 1 0.000003708 0.000015587 -0.000005488 35 1 0.000008083 0.000000436 -0.000002517 36 1 -0.000002586 0.000009617 -0.000004960 37 1 0.000002099 -0.000024587 0.000007920 38 6 0.000062370 0.000032795 -0.000003735 39 1 -0.000012309 0.000027328 0.000006312 40 1 0.000015126 -0.000000189 0.000001538 41 1 0.000007061 -0.000009234 0.000003449 42 16 -0.000029694 0.000009363 -0.000014105 43 16 0.000018798 -0.000057906 0.000014092 44 6 0.000022848 -0.000011223 -0.000001187 45 6 -0.000033836 0.000013430 -0.000015087 46 1 -0.000000355 -0.000003326 0.000008334 47 1 -0.000010604 -0.000010009 0.000002340 48 1 0.000001624 -0.000009922 0.000007903 49 1 0.000007272 -0.000010197 0.000008699 50 1 -0.000024474 -0.000002720 -0.000040510 51 1 0.000005607 0.000031091 0.000020813 52 1 -0.000001883 0.000001973 -0.000001055 53 1 0.000002325 0.000003214 0.000000718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062370 RMS 0.000016798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083370 RMS 0.000015495 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 4 5 3 6 7 8 9 10 11 12 DE= -1.62D-06 DEPred=-1.82D-06 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 5.0454D-01 4.2152D-02 Trust test= 8.89D-01 RLast= 1.41D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 -1 0 -1 -1 1 1 0 Eigenvalues --- 0.00229 0.00255 0.00281 0.00337 0.00380 Eigenvalues --- 0.00476 0.00610 0.00737 0.00835 0.00935 Eigenvalues --- 0.01119 0.01383 0.01702 0.01783 0.02061 Eigenvalues --- 0.02185 0.02492 0.02901 0.03009 0.03287 Eigenvalues --- 0.03668 0.03863 0.04007 0.04167 0.04246 Eigenvalues --- 0.04275 0.04411 0.04530 0.04615 0.04795 Eigenvalues --- 0.04806 0.04882 0.05024 0.05096 0.05167 Eigenvalues --- 0.05179 0.05207 0.05240 0.05460 0.05557 Eigenvalues --- 0.05594 0.05607 0.05714 0.05780 0.05805 Eigenvalues --- 0.05876 0.05967 0.06262 0.06479 0.06618 Eigenvalues --- 0.06887 0.06933 0.07528 0.07709 0.07812 Eigenvalues --- 0.08068 0.08141 0.08185 0.08447 0.08828 Eigenvalues --- 0.08875 0.09244 0.09393 0.09691 0.09918 Eigenvalues --- 0.10034 0.10182 0.10530 0.10602 0.10858 Eigenvalues --- 0.11121 0.11161 0.11365 0.12010 0.12620 Eigenvalues --- 0.13479 0.13787 0.15785 0.15867 0.15964 Eigenvalues --- 0.15986 0.15997 0.16000 0.16000 0.16013 Eigenvalues --- 0.16089 0.16223 0.16308 0.16476 0.17501 Eigenvalues --- 0.19120 0.19585 0.20046 0.20215 0.20724 Eigenvalues --- 0.21418 0.22020 0.22401 0.23896 0.24227 Eigenvalues --- 0.24856 0.25173 0.25592 0.25621 0.25865 Eigenvalues --- 0.26434 0.26920 0.27204 0.27581 0.27700 Eigenvalues --- 0.27938 0.28709 0.28860 0.29068 0.29398 Eigenvalues --- 0.29506 0.30004 0.30379 0.31353 0.32359 Eigenvalues --- 0.33256 0.33555 0.33714 0.33749 0.33776 Eigenvalues --- 0.33831 0.33885 0.33936 0.33974 0.33987 Eigenvalues --- 0.34016 0.34030 0.34060 0.34073 0.34084 Eigenvalues --- 0.34111 0.34120 0.34156 0.34210 0.34243 Eigenvalues --- 0.34334 0.34342 0.34399 0.34446 0.34575 Eigenvalues --- 0.34709 0.35126 0.35282 0.35510 0.35878 Eigenvalues --- 0.41571 0.54233 0.88247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.10049988D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.60534 0.26010 0.08239 0.03662 0.01556 Iteration 1 RMS(Cart)= 0.00064852 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98685 -0.00008 -0.00015 -0.00009 -0.00024 2.98661 R2 2.06179 0.00001 0.00002 -0.00001 0.00001 2.06180 R3 2.06636 -0.00001 0.00001 0.00000 0.00001 2.06638 R4 2.83482 -0.00001 -0.00006 0.00005 -0.00001 2.83481 R5 3.00796 -0.00005 -0.00003 -0.00012 -0.00016 3.00780 R6 2.97054 0.00004 -0.00005 0.00018 0.00013 2.97067 R7 2.07512 0.00001 0.00002 0.00000 0.00002 2.07514 R8 2.92256 -0.00004 -0.00002 -0.00004 -0.00006 2.92250 R9 2.91647 0.00000 -0.00002 -0.00001 -0.00003 2.91644 R10 2.96689 -0.00004 -0.00014 -0.00003 -0.00017 2.96672 R11 2.91466 0.00002 0.00007 -0.00002 0.00005 2.91471 R12 2.31646 0.00003 -0.00001 0.00004 0.00003 2.31649 R13 2.07103 -0.00001 0.00000 0.00000 -0.00001 2.07102 R14 2.96361 -0.00004 -0.00003 -0.00006 -0.00008 2.96353 R15 2.05859 -0.00002 -0.00005 0.00002 -0.00003 2.05856 R16 2.53273 0.00000 0.00001 -0.00002 -0.00001 2.53273 R17 2.05368 0.00004 0.00004 0.00002 0.00006 2.05374 R18 2.05043 0.00003 0.00003 0.00002 0.00005 2.05048 R19 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 R20 2.06793 0.00000 0.00001 0.00000 0.00000 2.06793 R21 2.88513 0.00000 0.00002 -0.00003 0.00000 2.88513 R22 2.91275 -0.00005 -0.00003 -0.00006 -0.00008 2.91267 R23 2.07497 0.00000 0.00000 0.00000 0.00001 2.07498 R24 2.06588 0.00001 0.00000 0.00002 0.00002 2.06590 R25 2.87806 -0.00003 -0.00002 -0.00004 -0.00006 2.87800 R26 2.88275 -0.00002 -0.00007 0.00004 -0.00003 2.88273 R27 2.92616 -0.00003 -0.00008 -0.00001 -0.00009 2.92607 R28 2.07240 0.00001 0.00003 0.00000 0.00002 2.07243 R29 2.97058 -0.00002 -0.00003 -0.00007 -0.00010 2.97048 R30 2.94871 0.00000 -0.00002 0.00002 0.00000 2.94871 R31 2.06496 0.00001 0.00000 0.00003 0.00003 2.06500 R32 2.05859 -0.00001 -0.00001 -0.00001 -0.00001 2.05858 R33 2.88096 -0.00001 0.00002 -0.00004 -0.00002 2.88094 R34 2.06517 0.00002 0.00001 0.00003 0.00004 2.06521 R35 2.07179 0.00000 0.00000 0.00001 0.00001 2.07180 R36 2.07304 -0.00001 -0.00001 0.00001 0.00000 2.07304 R37 2.07382 0.00000 0.00001 0.00000 0.00001 2.07383 R38 2.05850 0.00003 0.00003 0.00001 0.00004 2.05854 R39 2.07264 -0.00001 0.00000 -0.00002 -0.00002 2.07262 R40 2.92810 -0.00001 0.00001 -0.00004 -0.00003 2.92808 R41 2.06889 0.00000 0.00000 -0.00001 -0.00001 2.06888 R42 2.07077 0.00000 0.00001 0.00000 0.00001 2.07079 R43 2.06191 0.00001 0.00001 0.00002 0.00003 2.06194 R44 2.89556 0.00000 -0.00001 0.00000 -0.00001 2.89555 R45 2.05787 0.00000 0.00000 0.00002 0.00002 2.05788 R46 2.06984 -0.00001 -0.00002 0.00000 -0.00001 2.06983 R47 2.06974 0.00001 0.00002 0.00000 0.00001 2.06975 R48 3.57859 -0.00002 -0.00013 0.00002 -0.00011 3.57848 R49 3.54157 -0.00003 0.00012 -0.00033 -0.00021 3.54136 R50 3.48173 0.00000 -0.00015 0.00020 0.00005 3.48178 R51 3.45421 -0.00003 0.00002 -0.00013 -0.00011 3.45410 R52 2.87738 0.00000 -0.00003 0.00002 0.00000 2.87738 R53 2.06813 0.00000 0.00001 0.00000 0.00000 2.06813 R54 2.06593 -0.00001 -0.00001 -0.00001 -0.00001 2.06592 R55 2.06592 0.00000 0.00000 0.00001 0.00000 2.06592 R56 2.06695 0.00000 -0.00002 0.00002 0.00001 2.06696 A1 1.87496 0.00001 0.00005 0.00006 0.00011 1.87507 A2 1.87376 0.00000 -0.00001 0.00000 -0.00001 1.87374 A3 2.01164 -0.00001 -0.00003 -0.00011 -0.00014 2.01150 A4 1.85868 0.00000 -0.00003 0.00001 -0.00002 1.85866 A5 1.91431 0.00000 0.00000 0.00010 0.00011 1.91442 A6 1.92374 0.00000 0.00002 -0.00005 -0.00004 1.92371 A7 2.03415 -0.00001 -0.00013 -0.00001 -0.00014 2.03401 A8 1.92597 0.00000 -0.00004 0.00011 0.00007 1.92604 A9 1.86776 -0.00001 -0.00009 -0.00012 -0.00021 1.86755 A10 2.03326 -0.00001 -0.00001 0.00008 0.00007 2.03332 A11 1.77748 0.00000 0.00005 -0.00004 0.00001 1.77749 A12 1.79277 0.00002 0.00028 -0.00007 0.00021 1.79298 A13 1.96747 0.00001 -0.00003 0.00009 0.00006 1.96754 A14 1.90057 -0.00003 0.00002 -0.00008 -0.00006 1.90051 A15 1.94448 0.00001 -0.00001 -0.00006 -0.00007 1.94441 A16 1.99137 0.00002 0.00004 0.00007 0.00011 1.99148 A17 1.83257 -0.00005 -0.00012 -0.00012 -0.00024 1.83233 A18 1.82145 0.00004 0.00010 0.00010 0.00020 1.82165 A19 2.16921 0.00002 0.00001 0.00003 0.00004 2.16925 A20 2.04891 -0.00005 -0.00003 -0.00007 -0.00010 2.04881 A21 2.05594 0.00004 0.00001 0.00011 0.00012 2.05605 A22 1.81212 0.00000 0.00002 0.00000 0.00003 1.81214 A23 2.04483 -0.00001 0.00003 0.00010 0.00013 2.04497 A24 1.95150 0.00001 0.00008 -0.00006 0.00002 1.95152 A25 1.85551 0.00000 -0.00015 0.00003 -0.00011 1.85540 A26 1.86766 -0.00001 -0.00009 -0.00009 -0.00018 1.86748 A27 1.91833 0.00000 0.00007 -0.00001 0.00006 1.91839 A28 2.19639 -0.00004 -0.00017 0.00008 -0.00009 2.19630 A29 2.02413 0.00002 0.00008 -0.00006 0.00003 2.02416 A30 2.05637 0.00002 0.00011 -0.00004 0.00007 2.05643 A31 1.97903 -0.00002 0.00001 -0.00007 -0.00006 1.97896 A32 1.93253 0.00001 0.00003 0.00001 0.00003 1.93256 A33 1.91128 0.00000 0.00000 0.00002 0.00002 1.91130 A34 1.88831 0.00001 0.00002 0.00001 0.00003 1.88834 A35 1.87836 0.00000 -0.00006 0.00003 -0.00003 1.87833 A36 1.87048 0.00000 0.00000 0.00001 0.00001 1.87049 A37 1.96068 -0.00002 -0.00002 0.00006 0.00003 1.96071 A38 1.89750 0.00001 0.00006 -0.00001 0.00005 1.89754 A39 1.94507 0.00000 -0.00005 -0.00006 -0.00011 1.94496 A40 1.88225 0.00000 0.00003 0.00001 0.00004 1.88229 A41 1.90647 0.00001 0.00004 0.00001 0.00005 1.90652 A42 1.86849 -0.00001 -0.00004 -0.00002 -0.00006 1.86844 A43 2.21929 -0.00002 -0.00006 0.00000 -0.00007 2.21922 A44 2.16279 0.00002 0.00007 -0.00007 0.00000 2.16279 A45 1.86082 0.00000 -0.00004 0.00007 0.00003 1.86085 A46 1.94868 -0.00002 -0.00010 0.00010 0.00000 1.94867 A47 1.86181 0.00002 0.00012 0.00003 0.00015 1.86196 A48 1.98518 0.00000 0.00000 0.00007 0.00007 1.98525 A49 1.95783 0.00000 0.00002 -0.00012 -0.00010 1.95773 A50 1.78763 0.00001 -0.00009 -0.00007 -0.00016 1.78748 A51 1.92492 -0.00001 0.00004 -0.00001 0.00003 1.92495 A52 1.81076 -0.00002 -0.00004 -0.00003 -0.00007 1.81069 A53 1.92156 0.00001 0.00004 0.00000 0.00004 1.92161 A54 1.95354 0.00000 -0.00005 0.00004 -0.00001 1.95353 A55 1.94737 0.00001 0.00008 -0.00003 0.00005 1.94742 A56 1.94901 0.00000 -0.00001 0.00005 0.00004 1.94905 A57 1.88216 0.00000 -0.00002 -0.00003 -0.00005 1.88212 A58 1.90078 0.00002 0.00002 0.00005 0.00007 1.90085 A59 1.93153 0.00000 0.00002 0.00000 0.00002 1.93154 A60 1.91196 -0.00001 0.00004 -0.00009 -0.00005 1.91191 A61 1.93622 -0.00001 -0.00009 0.00008 -0.00001 1.93621 A62 1.90825 0.00000 0.00005 -0.00003 0.00002 1.90827 A63 1.87485 0.00000 -0.00003 -0.00002 -0.00006 1.87480 A64 2.02298 -0.00002 -0.00014 -0.00007 -0.00020 2.02278 A65 1.88984 0.00000 -0.00005 -0.00001 -0.00007 1.88978 A66 1.86796 0.00001 0.00011 0.00005 0.00015 1.86811 A67 1.93821 0.00000 -0.00006 -0.00003 -0.00009 1.93812 A68 1.88656 0.00001 0.00011 0.00008 0.00019 1.88675 A69 1.84930 0.00000 0.00005 0.00000 0.00005 1.84934 A70 1.81226 0.00001 0.00001 0.00000 0.00002 1.81228 A71 1.96438 0.00000 0.00005 -0.00001 0.00004 1.96442 A72 1.91899 -0.00001 -0.00011 0.00000 -0.00011 1.91888 A73 1.95357 0.00001 0.00004 0.00002 0.00006 1.95363 A74 1.94354 -0.00001 -0.00001 -0.00004 -0.00006 1.94348 A75 1.87218 0.00001 0.00002 0.00002 0.00005 1.87223 A76 1.91342 -0.00001 -0.00004 -0.00001 -0.00005 1.91337 A77 1.92573 0.00001 0.00004 0.00004 0.00008 1.92580 A78 1.98321 0.00000 0.00004 -0.00003 0.00001 1.98322 A79 1.88232 0.00000 0.00000 0.00001 0.00001 1.88233 A80 1.87408 0.00000 -0.00003 0.00001 -0.00002 1.87407 A81 1.88176 0.00000 -0.00002 -0.00002 -0.00003 1.88172 A82 1.67223 0.00000 0.00000 0.00003 0.00002 1.67225 A83 1.96213 0.00001 0.00001 -0.00004 -0.00003 1.96210 A84 2.03912 -0.00002 -0.00002 -0.00008 -0.00009 2.03903 A85 1.93043 -0.00002 -0.00009 0.00000 -0.00009 1.93035 A86 1.99735 0.00002 0.00012 0.00000 0.00012 1.99747 A87 1.86035 0.00001 -0.00002 0.00008 0.00006 1.86041 A88 1.98344 0.00001 0.00004 0.00002 0.00006 1.98349 A89 1.91607 -0.00001 -0.00005 -0.00001 -0.00005 1.91601 A90 1.93065 0.00001 0.00002 0.00001 0.00003 1.93068 A91 1.87667 0.00000 0.00001 -0.00001 0.00000 1.87667 A92 1.87699 -0.00001 -0.00002 -0.00002 -0.00004 1.87695 A93 1.87613 0.00000 0.00001 0.00000 0.00001 1.87614 A94 1.94951 0.00001 0.00012 -0.00014 -0.00001 1.94950 A95 2.00536 -0.00003 -0.00005 -0.00003 -0.00008 2.00528 A96 1.86188 0.00004 0.00022 0.00003 0.00025 1.86213 A97 1.89746 -0.00001 -0.00011 -0.00002 -0.00013 1.89734 A98 1.88851 -0.00002 -0.00016 0.00014 -0.00003 1.88848 A99 1.85526 0.00001 -0.00003 0.00004 0.00001 1.85527 A100 1.71549 0.00000 0.00003 -0.00008 -0.00004 1.71545 A101 1.66921 0.00000 -0.00011 -0.00001 -0.00012 1.66909 A102 1.90796 -0.00001 0.00002 0.00004 0.00006 1.90802 A103 1.87469 0.00000 -0.00002 0.00013 0.00010 1.87479 A104 1.90970 0.00000 -0.00002 -0.00011 -0.00013 1.90957 A105 1.94338 0.00000 0.00006 -0.00005 0.00001 1.94339 A106 1.92710 0.00001 -0.00002 0.00001 -0.00001 1.92709 A107 1.90007 0.00000 -0.00002 -0.00001 -0.00003 1.90004 A108 1.86364 0.00000 -0.00001 0.00006 0.00004 1.86368 A109 1.92640 0.00000 -0.00005 0.00006 0.00001 1.92641 A110 1.87662 0.00000 0.00002 0.00007 0.00009 1.87671 A111 1.94575 -0.00001 0.00000 -0.00003 -0.00003 1.94572 A112 1.95077 0.00000 0.00000 -0.00003 -0.00003 1.95074 A113 1.89938 0.00000 0.00003 -0.00011 -0.00007 1.89931 D1 1.87586 0.00000 0.00010 0.00056 0.00066 1.87652 D2 -0.49480 0.00002 0.00030 0.00033 0.00063 -0.49417 D3 -2.43286 -0.00001 0.00004 0.00042 0.00046 -2.43240 D4 -2.41418 0.00000 0.00009 0.00060 0.00068 -2.41350 D5 1.49834 0.00002 0.00028 0.00037 0.00065 1.49900 D6 -0.43972 -0.00001 0.00002 0.00046 0.00048 -0.43923 D7 -0.26350 0.00000 0.00008 0.00045 0.00053 -0.26297 D8 -2.63416 0.00002 0.00028 0.00022 0.00050 -2.63366 D9 1.71096 -0.00001 0.00002 0.00032 0.00033 1.71129 D10 1.68141 0.00001 0.00022 -0.00030 -0.00007 1.68134 D11 -1.33651 0.00000 0.00000 -0.00013 -0.00012 -1.33664 D12 -0.43679 0.00001 0.00018 -0.00038 -0.00020 -0.43699 D13 2.82847 0.00000 -0.00004 -0.00021 -0.00025 2.82822 D14 -2.47784 0.00000 0.00020 -0.00042 -0.00022 -2.47806 D15 0.78742 -0.00001 -0.00001 -0.00025 -0.00027 0.78715 D16 -0.89183 -0.00003 -0.00007 -0.00060 -0.00068 -0.89250 D17 1.33659 -0.00002 -0.00002 -0.00051 -0.00053 1.33606 D18 -2.94697 0.00001 0.00011 -0.00047 -0.00036 -2.94733 D19 1.43145 -0.00004 -0.00030 -0.00035 -0.00065 1.43080 D20 -2.62332 -0.00003 -0.00024 -0.00026 -0.00050 -2.62382 D21 -0.62369 0.00000 -0.00012 -0.00022 -0.00034 -0.62403 D22 -2.91709 -0.00002 0.00007 -0.00043 -0.00036 -2.91746 D23 -0.68868 -0.00001 0.00012 -0.00034 -0.00022 -0.68889 D24 1.31095 0.00002 0.00024 -0.00029 -0.00005 1.31090 D25 3.10415 -0.00002 -0.00045 0.00026 -0.00020 3.10396 D26 0.93238 0.00000 -0.00037 0.00042 0.00005 0.93243 D27 -1.11872 -0.00002 -0.00045 0.00036 -0.00008 -1.11880 D28 0.73306 -0.00001 -0.00020 0.00007 -0.00013 0.73293 D29 -1.43871 0.00002 -0.00012 0.00024 0.00012 -1.43859 D30 2.79338 0.00000 -0.00020 0.00018 -0.00002 2.79336 D31 -1.19272 -0.00002 -0.00043 0.00013 -0.00030 -1.19302 D32 2.91869 0.00000 -0.00035 0.00029 -0.00005 2.91864 D33 0.86759 -0.00002 -0.00043 0.00024 -0.00019 0.86740 D34 2.29464 0.00001 0.00002 0.00013 0.00015 2.29480 D35 -0.99525 0.00001 -0.00013 0.00074 0.00061 -0.99464 D36 0.11496 0.00003 -0.00002 0.00011 0.00010 0.11505 D37 3.10825 0.00003 -0.00017 0.00072 0.00055 3.10880 D38 -1.86859 0.00000 -0.00008 0.00003 -0.00005 -1.86865 D39 1.12470 0.00001 -0.00024 0.00064 0.00040 1.12511 D40 -1.14751 0.00001 0.00059 -0.00056 0.00003 -1.14748 D41 3.00940 0.00001 0.00054 -0.00053 0.00001 3.00941 D42 0.95054 0.00000 0.00052 -0.00055 -0.00004 0.95051 D43 1.06733 0.00002 0.00060 -0.00045 0.00015 1.06747 D44 -1.05895 0.00001 0.00055 -0.00042 0.00013 -1.05882 D45 -3.11781 0.00001 0.00053 -0.00045 0.00008 -3.11773 D46 3.05747 -0.00001 0.00054 -0.00050 0.00003 3.05750 D47 0.93119 -0.00001 0.00049 -0.00047 0.00002 0.93121 D48 -1.12766 -0.00002 0.00047 -0.00050 -0.00003 -1.12770 D49 0.76427 0.00002 0.00037 0.00016 0.00053 0.76480 D50 2.95505 0.00000 0.00015 0.00006 0.00020 2.95526 D51 -1.34150 0.00000 0.00023 0.00007 0.00030 -1.34120 D52 -1.37066 0.00002 0.00048 0.00016 0.00065 -1.37001 D53 0.82012 0.00000 0.00026 0.00006 0.00032 0.82044 D54 2.80675 0.00001 0.00035 0.00007 0.00042 2.80717 D55 2.81244 0.00000 0.00044 0.00009 0.00054 2.81298 D56 -1.27996 -0.00001 0.00022 -0.00001 0.00021 -1.27975 D57 0.70667 -0.00001 0.00031 0.00000 0.00031 0.70698 D58 2.12550 0.00001 -0.00005 0.00049 0.00044 2.12594 D59 -2.11857 0.00001 -0.00019 0.00058 0.00039 -2.11818 D60 0.11797 0.00001 0.00001 0.00061 0.00063 0.11860 D61 -0.86724 0.00001 0.00011 -0.00011 0.00000 -0.86724 D62 1.17187 0.00001 -0.00004 -0.00001 -0.00005 1.17182 D63 -2.87477 0.00001 0.00017 0.00002 0.00018 -2.87459 D64 -0.67187 0.00001 0.00015 -0.00029 -0.00014 -0.67200 D65 -2.81645 0.00001 0.00011 -0.00022 -0.00011 -2.81656 D66 1.34063 0.00000 -0.00002 -0.00027 -0.00030 1.34034 D67 1.34345 0.00001 0.00010 -0.00021 -0.00011 1.34334 D68 -0.80113 0.00001 0.00006 -0.00014 -0.00008 -0.80121 D69 -2.92724 0.00000 -0.00008 -0.00019 -0.00027 -2.92751 D70 -2.92424 0.00000 -0.00005 -0.00030 -0.00035 -2.92459 D71 1.21436 0.00000 -0.00009 -0.00023 -0.00032 1.21404 D72 -0.91175 0.00000 -0.00023 -0.00027 -0.00050 -0.91225 D73 0.09468 -0.00004 -0.00061 -0.00007 -0.00068 0.09400 D74 -2.70462 -0.00004 -0.00048 -0.00004 -0.00052 -2.70514 D75 3.11055 -0.00003 -0.00039 -0.00025 -0.00064 3.10992 D76 0.31125 -0.00003 -0.00026 -0.00022 -0.00048 0.31078 D77 1.08651 0.00000 -0.00007 0.00000 -0.00007 1.08644 D78 -1.04633 0.00000 0.00002 -0.00013 -0.00011 -1.04644 D79 -3.11037 0.00000 0.00002 -0.00005 -0.00002 -3.11040 D80 -0.99528 0.00000 -0.00013 -0.00004 -0.00017 -0.99545 D81 -3.12812 0.00000 -0.00004 -0.00017 -0.00021 -3.12833 D82 1.09102 0.00000 -0.00003 -0.00009 -0.00012 1.09090 D83 -3.05065 0.00000 -0.00008 0.00002 -0.00006 -3.05071 D84 1.09970 0.00000 0.00001 -0.00011 -0.00010 1.09960 D85 -0.96435 0.00000 0.00001 -0.00003 -0.00002 -0.96437 D86 -0.96359 0.00002 0.00032 0.00009 0.00042 -0.96317 D87 1.26736 -0.00001 0.00027 -0.00006 0.00021 1.26757 D88 -3.00789 -0.00002 0.00009 0.00005 0.00014 -3.00775 D89 1.12709 0.00003 0.00040 0.00012 0.00052 1.12762 D90 -2.92514 0.00000 0.00034 -0.00003 0.00031 -2.92483 D91 -0.91721 -0.00001 0.00016 0.00008 0.00024 -0.91697 D92 -3.13117 0.00003 0.00038 0.00012 0.00050 -3.13067 D93 -0.90022 -0.00001 0.00033 -0.00004 0.00029 -0.89993 D94 1.10771 -0.00001 0.00015 0.00008 0.00022 1.10793 D95 -2.38016 -0.00002 -0.00006 -0.00042 -0.00049 -2.38065 D96 -0.26396 -0.00001 0.00002 -0.00040 -0.00038 -0.26434 D97 1.82198 -0.00001 0.00000 -0.00038 -0.00038 1.82161 D98 0.46650 -0.00001 -0.00016 -0.00047 -0.00063 0.46588 D99 2.58271 0.00000 -0.00008 -0.00045 -0.00052 2.58218 D100 -1.61453 0.00000 -0.00009 -0.00042 -0.00052 -1.61505 D101 2.03139 0.00000 -0.00013 0.00018 0.00004 2.03144 D102 -2.24239 -0.00002 -0.00023 0.00018 -0.00005 -2.24244 D103 -0.08338 -0.00001 -0.00026 0.00019 -0.00008 -0.08346 D104 -0.82727 0.00001 -0.00002 0.00021 0.00019 -0.82708 D105 1.18213 -0.00001 -0.00011 0.00021 0.00010 1.18223 D106 -2.94204 -0.00001 -0.00015 0.00022 0.00007 -2.94197 D107 1.50597 -0.00002 -0.00037 -0.00030 -0.00067 1.50529 D108 -2.69128 -0.00001 -0.00027 -0.00036 -0.00063 -2.69191 D109 -0.59806 -0.00001 -0.00030 -0.00036 -0.00067 -0.59873 D110 -2.68840 0.00000 -0.00027 -0.00028 -0.00055 -2.68896 D111 -0.60246 0.00000 -0.00018 -0.00033 -0.00051 -0.60297 D112 1.49076 0.00000 -0.00021 -0.00034 -0.00055 1.49021 D113 -0.62464 -0.00001 -0.00027 -0.00039 -0.00066 -0.62530 D114 1.46130 0.00000 -0.00017 -0.00044 -0.00061 1.46069 D115 -2.72866 0.00000 -0.00020 -0.00045 -0.00065 -2.72931 D116 -1.23020 0.00002 0.00038 -0.00001 0.00037 -1.22983 D117 3.01782 0.00002 0.00039 0.00003 0.00042 3.01823 D118 0.91655 0.00001 0.00040 -0.00008 0.00032 0.91688 D119 0.87535 0.00001 0.00020 0.00010 0.00030 0.87565 D120 -1.15982 0.00000 0.00021 0.00014 0.00035 -1.15947 D121 3.02210 0.00000 0.00022 0.00003 0.00025 3.02236 D122 2.96227 0.00001 0.00019 -0.00009 0.00010 2.96238 D123 0.92710 0.00000 0.00021 -0.00005 0.00016 0.92726 D124 -1.17416 -0.00001 0.00022 -0.00016 0.00006 -1.17410 D125 0.11055 0.00001 0.00026 0.00051 0.00077 0.11131 D126 -2.01288 0.00001 0.00018 0.00050 0.00068 -2.01220 D127 2.17472 0.00000 0.00013 0.00049 0.00062 2.17533 D128 -1.95768 0.00001 0.00019 0.00054 0.00073 -1.95695 D129 2.20208 0.00000 0.00011 0.00053 0.00064 2.20272 D130 0.10649 0.00000 0.00006 0.00052 0.00058 0.10707 D131 2.21763 0.00000 0.00017 0.00055 0.00073 2.21836 D132 0.09421 0.00000 0.00009 0.00055 0.00064 0.09485 D133 -2.00138 -0.00001 0.00004 0.00054 0.00058 -2.00081 D134 -0.99630 -0.00002 -0.00031 -0.00006 -0.00038 -0.99668 D135 3.12097 0.00000 -0.00009 0.00004 -0.00005 3.12092 D136 1.09942 0.00000 -0.00018 0.00001 -0.00017 1.09926 D137 1.13369 -0.00001 -0.00033 0.00002 -0.00031 1.13338 D138 -1.03222 0.00001 -0.00011 0.00012 0.00001 -1.03221 D139 -3.05377 0.00000 -0.00020 0.00010 -0.00011 -3.05387 D140 -3.08491 -0.00001 -0.00040 0.00003 -0.00037 -3.08528 D141 1.03236 0.00001 -0.00017 0.00012 -0.00005 1.03231 D142 -0.98918 0.00000 -0.00027 0.00010 -0.00017 -0.98935 D143 1.29836 -0.00001 0.00009 -0.00021 -0.00012 1.29824 D144 -3.13839 -0.00001 0.00004 -0.00020 -0.00015 -3.13854 D145 -0.95714 0.00001 0.00012 -0.00014 -0.00002 -0.95716 D146 -2.91422 0.00000 0.00009 -0.00018 -0.00008 -2.91431 D147 -1.06779 -0.00001 0.00005 -0.00016 -0.00012 -1.06791 D148 1.11345 0.00001 0.00012 -0.00011 0.00001 1.11347 D149 -0.79853 0.00000 0.00013 -0.00019 -0.00007 -0.79860 D150 1.04790 -0.00001 0.00008 -0.00018 -0.00010 1.04780 D151 -3.05404 0.00001 0.00016 -0.00012 0.00003 -3.05401 D152 0.98150 0.00000 -0.00020 -0.00049 -0.00069 0.98081 D153 3.08375 0.00000 -0.00021 -0.00049 -0.00069 3.08306 D154 -1.13179 0.00000 -0.00022 -0.00048 -0.00070 -1.13249 D155 -0.95171 -0.00001 -0.00027 -0.00047 -0.00074 -0.95246 D156 1.15054 -0.00001 -0.00027 -0.00047 -0.00075 1.14979 D157 -3.06501 -0.00001 -0.00028 -0.00047 -0.00075 -3.06576 D158 -3.09148 0.00000 -0.00022 -0.00054 -0.00075 -3.09223 D159 -0.98922 0.00000 -0.00022 -0.00054 -0.00076 -0.98998 D160 1.07842 0.00000 -0.00023 -0.00053 -0.00076 1.07765 D161 -2.18435 -0.00004 -0.00048 -0.00061 -0.00109 -2.18544 D162 1.89991 -0.00002 -0.00052 -0.00039 -0.00091 1.89900 D163 -0.12951 0.00001 -0.00026 -0.00056 -0.00082 -0.13033 D164 2.67142 -0.00001 0.00028 0.00044 0.00072 2.67214 D165 -1.51179 0.00001 0.00046 0.00036 0.00082 -1.51097 D166 0.52364 0.00000 0.00024 0.00043 0.00067 0.52431 D167 -0.42334 0.00000 0.00017 0.00056 0.00073 -0.42261 D168 -2.53421 0.00000 0.00011 0.00052 0.00062 -2.53359 D169 1.68903 0.00000 0.00015 0.00052 0.00067 1.68971 D170 -0.84063 0.00000 -0.00012 -0.00010 -0.00022 -0.84085 D171 1.27705 0.00000 -0.00015 -0.00007 -0.00023 1.27682 D172 -2.93668 0.00000 -0.00013 -0.00013 -0.00026 -2.93694 D173 0.83822 0.00000 -0.00001 -0.00033 -0.00034 0.83789 D174 -1.26713 0.00000 0.00005 -0.00041 -0.00036 -1.26748 D175 2.88593 0.00000 0.00001 -0.00022 -0.00022 2.88571 D176 2.90677 0.00000 0.00001 -0.00017 -0.00016 2.90661 D177 0.80142 0.00000 0.00008 -0.00026 -0.00018 0.80124 D178 -1.32871 0.00000 0.00003 -0.00007 -0.00004 -1.32875 D179 -1.26355 0.00001 0.00001 -0.00022 -0.00020 -1.26375 D180 2.91429 0.00000 0.00008 -0.00030 -0.00022 2.91407 D181 0.78416 0.00001 0.00003 -0.00011 -0.00008 0.78408 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002804 0.001800 NO RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-3.535876D-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 6 0 0.198278 -0.770243 1.443512 2 6 0 0.905171 0.557428 0.958335 3 1 0 0.489276 -1.565641 0.755709 4 1 0 0.624388 -1.029885 2.416503 5 6 0 -0.028991 1.654081 0.281526 6 6 0 -0.908681 1.073592 -0.850243 7 6 0 -2.426050 1.316522 -0.982811 8 6 0 -1.297574 -0.702491 1.533991 9 6 0 -0.822896 2.384254 1.385330 10 6 0 2.935927 1.492074 -0.322663 11 8 0 -0.336503 0.511385 -1.777178 12 6 0 -2.160021 -1.114207 0.594324 13 1 0 -2.532166 1.777249 -1.971521 14 6 0 -3.356037 0.053796 -0.983337 15 6 0 -2.722466 -1.122000 -1.766705 16 6 0 2.016790 2.317366 -1.219901 17 6 0 0.818077 2.785206 -0.402349 18 1 0 1.695050 1.732162 -2.084985 19 1 0 2.561093 3.190545 -1.598424 20 1 0 0.143171 3.400937 -1.009636 21 1 0 1.185751 3.439940 0.397948 22 6 0 -1.828885 -1.835915 -0.705264 23 1 0 -4.314442 0.368838 -1.413358 24 6 0 -4.639613 -1.696490 0.385849 25 1 0 -3.503945 -1.785159 -2.145664 26 1 0 -2.137275 -0.775471 -2.617678 27 1 0 -0.770929 -1.776958 -0.958050 28 1 0 -2.084145 -2.899034 -0.618328 29 6 0 -3.577057 -0.570152 0.442407 30 6 0 -4.052485 0.427010 1.504223 31 1 0 -4.783161 -2.117224 1.386337 32 1 0 -5.602135 -1.295545 0.048803 33 1 0 -4.369840 -2.519312 -0.278044 34 1 0 -3.407600 1.298755 1.604593 35 1 0 -5.056016 0.786381 1.252279 36 1 0 -4.112040 -0.054363 2.486232 37 1 0 -2.785166 2.041550 -0.253405 38 6 0 2.246703 0.220975 0.211135 39 1 0 1.254092 1.082476 1.857471 40 1 0 3.228175 2.104265 0.540751 41 1 0 3.855653 1.211652 -0.842862 42 16 0 2.078550 -1.020663 -1.208711 43 16 0 3.381121 -0.573899 1.473348 44 6 0 3.335709 -2.243010 -0.642893 45 6 0 4.343470 -1.547125 0.261873 46 1 0 3.818357 -2.653476 -1.535248 47 1 0 2.837482 -3.054368 -0.105646 48 1 0 5.009215 -0.893841 -0.308367 49 1 0 4.948816 -2.265154 0.822555 50 1 0 -1.698924 -0.172311 2.393608 51 1 0 -1.528693 1.743545 1.903710 52 1 0 -1.374078 3.233289 0.968899 53 1 0 -0.128889 2.784037 2.131002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4297047 0.1744521 0.1603957 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 2570.0629358166 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 = 2569.9809648016 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= 1.46D-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 0.000172 0.000006 -0.000040 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= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1096. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2494 1040. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2892 1777. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88434319 A.U. after 7 cycles NFock= 7 Conv=0.35D-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 6 0.000004325 -0.000002469 0.000001606 2 6 -0.000013516 -0.000000223 -0.000007929 3 1 0.000000925 -0.000003093 0.000006227 4 1 -0.000003765 -0.000001549 0.000003464 5 6 0.000006718 0.000003370 0.000001809 6 6 0.000009379 0.000021342 0.000013967 7 6 -0.000002156 -0.000003754 -0.000002765 8 6 0.000002237 0.000000118 0.000010728 9 6 -0.000002062 0.000001654 -0.000002935 10 6 -0.000001420 -0.000006640 0.000005220 11 8 -0.000020346 -0.000008616 0.000002469 12 6 0.000002642 0.000000068 -0.000012967 13 1 -0.000003167 0.000002353 -0.000001269 14 6 -0.000004742 0.000004441 0.000000898 15 6 0.000010770 -0.000011182 -0.000016575 16 6 0.000000501 -0.000001991 0.000001531 17 6 0.000000873 -0.000006757 -0.000002021 18 1 -0.000002972 0.000000385 -0.000003003 19 1 0.000001158 -0.000001884 -0.000000294 20 1 -0.000000935 0.000002499 -0.000000916 21 1 0.000002667 -0.000000256 -0.000001152 22 6 -0.000007493 0.000015502 0.000016665 23 1 -0.000005153 0.000000660 -0.000004219 24 6 0.000001351 0.000008821 -0.000003757 25 1 -0.000005486 -0.000001342 -0.000009070 26 1 -0.000000480 -0.000003804 -0.000002699 27 1 -0.000004512 0.000003921 0.000000025 28 1 0.000001640 -0.000001989 0.000001910 29 6 -0.000003400 -0.000000320 -0.000002716 30 6 0.000000165 0.000002188 -0.000003169 31 1 -0.000001081 0.000002722 -0.000003936 32 1 -0.000003037 0.000003822 -0.000003710 33 1 -0.000005027 0.000007715 -0.000004766 34 1 -0.000000692 0.000002056 0.000000831 35 1 0.000000449 0.000004138 -0.000003316 36 1 0.000001718 0.000003959 -0.000003573 37 1 -0.000000003 0.000005108 -0.000004660 38 6 0.000024419 0.000009771 -0.000006208 39 1 0.000008776 -0.000005088 -0.000001010 40 1 0.000003874 -0.000000875 0.000002165 41 1 0.000001706 -0.000003084 0.000003099 42 16 -0.000009331 -0.000001187 0.000005573 43 16 -0.000001833 -0.000018611 0.000011398 44 6 0.000013176 -0.000000978 0.000011732 45 6 -0.000008950 0.000000445 -0.000005030 46 1 -0.000003925 -0.000005609 0.000003796 47 1 -0.000003503 -0.000005585 0.000003971 48 1 0.000002266 -0.000007030 0.000006289 49 1 0.000001189 -0.000007123 0.000006333 50 1 0.000008079 0.000006753 0.000000787 51 1 0.000005525 -0.000001759 -0.000006226 52 1 -0.000001136 0.000001340 -0.000000490 53 1 0.000003594 -0.000002355 -0.000002112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024419 RMS 0.000006319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023810 RMS 0.000003945 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 4 5 3 6 7 8 9 10 11 12 13 DE= -1.42D-07 DEPred=-3.54D-07 R= 4.01D-01 Trust test= 4.01D-01 RLast= 5.83D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 -1 0 -1 -1 1 1 0 Eigenvalues --- 0.00232 0.00258 0.00284 0.00324 0.00397 Eigenvalues --- 0.00498 0.00618 0.00737 0.00836 0.00933 Eigenvalues --- 0.01121 0.01393 0.01713 0.01820 0.02080 Eigenvalues --- 0.02201 0.02495 0.02887 0.03073 0.03288 Eigenvalues --- 0.03724 0.03865 0.04012 0.04144 0.04247 Eigenvalues --- 0.04296 0.04432 0.04538 0.04611 0.04793 Eigenvalues --- 0.04802 0.04882 0.05037 0.05133 0.05174 Eigenvalues --- 0.05181 0.05206 0.05328 0.05473 0.05554 Eigenvalues --- 0.05598 0.05607 0.05717 0.05760 0.05794 Eigenvalues --- 0.05892 0.05983 0.06243 0.06418 0.06615 Eigenvalues --- 0.06882 0.06977 0.07572 0.07656 0.07806 Eigenvalues --- 0.08064 0.08148 0.08188 0.08446 0.08824 Eigenvalues --- 0.08867 0.09188 0.09393 0.09688 0.09906 Eigenvalues --- 0.10055 0.10201 0.10534 0.10790 0.10863 Eigenvalues --- 0.11121 0.11143 0.11445 0.12007 0.12621 Eigenvalues --- 0.13436 0.13828 0.15755 0.15861 0.15956 Eigenvalues --- 0.15986 0.15994 0.16000 0.16001 0.16006 Eigenvalues --- 0.16088 0.16205 0.16312 0.16451 0.17547 Eigenvalues --- 0.19128 0.19176 0.20026 0.20228 0.20763 Eigenvalues --- 0.21387 0.22016 0.22402 0.23835 0.24226 Eigenvalues --- 0.24688 0.25284 0.25596 0.25604 0.25853 Eigenvalues --- 0.26402 0.26947 0.27200 0.27565 0.27817 Eigenvalues --- 0.28024 0.28735 0.28863 0.29181 0.29468 Eigenvalues --- 0.29803 0.29998 0.30728 0.31358 0.32375 Eigenvalues --- 0.33259 0.33562 0.33713 0.33747 0.33780 Eigenvalues --- 0.33830 0.33879 0.33947 0.33967 0.33993 Eigenvalues --- 0.34020 0.34031 0.34070 0.34077 0.34082 Eigenvalues --- 0.34109 0.34121 0.34154 0.34210 0.34244 Eigenvalues --- 0.34334 0.34343 0.34398 0.34480 0.34632 Eigenvalues --- 0.34708 0.35138 0.35358 0.35507 0.35858 Eigenvalues --- 0.42454 0.54205 0.88276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.53234559D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.73403 0.16796 0.07260 0.01959 0.00582 Iteration 1 RMS(Cart)= 0.00027471 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98661 0.00001 0.00005 -0.00004 0.00001 2.98662 R2 2.06180 0.00000 0.00000 0.00001 0.00001 2.06181 R3 2.06638 0.00000 0.00000 0.00000 -0.00001 2.06637 R4 2.83481 0.00000 0.00000 0.00001 0.00001 2.83482 R5 3.00780 0.00000 0.00004 -0.00007 -0.00003 3.00777 R6 2.97067 0.00001 -0.00002 0.00006 0.00005 2.97072 R7 2.07514 0.00000 0.00000 0.00000 0.00000 2.07514 R8 2.92250 0.00001 0.00001 -0.00002 0.00000 2.92250 R9 2.91644 0.00000 0.00000 -0.00001 0.00000 2.91644 R10 2.96672 0.00001 0.00001 0.00000 0.00001 2.96673 R11 2.91471 -0.00001 0.00000 -0.00003 -0.00003 2.91468 R12 2.31649 -0.00001 -0.00001 0.00001 0.00000 2.31649 R13 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 R14 2.96353 -0.00001 0.00001 -0.00007 -0.00006 2.96347 R15 2.05856 0.00000 -0.00001 0.00001 0.00000 2.05856 R16 2.53273 -0.00001 0.00001 -0.00001 -0.00001 2.53272 R17 2.05374 0.00000 -0.00001 0.00002 0.00001 2.05375 R18 2.05048 -0.00001 -0.00001 0.00001 0.00000 2.05049 R19 2.06843 0.00000 0.00000 0.00000 0.00000 2.06844 R20 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 R21 2.88513 0.00000 0.00001 0.00000 0.00001 2.88514 R22 2.91267 0.00000 0.00001 -0.00001 -0.00001 2.91266 R23 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 R24 2.06590 0.00000 0.00000 0.00001 0.00000 2.06590 R25 2.87800 0.00000 0.00001 -0.00004 -0.00003 2.87797 R26 2.88273 0.00001 -0.00001 0.00001 0.00000 2.88273 R27 2.92607 0.00000 0.00001 0.00001 0.00002 2.92609 R28 2.07243 0.00000 0.00000 0.00001 0.00001 2.07243 R29 2.97048 0.00001 0.00003 -0.00001 0.00002 2.97050 R30 2.94871 0.00000 0.00000 0.00001 0.00002 2.94873 R31 2.06500 -0.00001 -0.00001 0.00000 -0.00001 2.06498 R32 2.05858 0.00001 0.00000 0.00001 0.00001 2.05859 R33 2.88094 0.00000 0.00000 0.00000 0.00001 2.88094 R34 2.06521 0.00000 -0.00001 0.00000 -0.00001 2.06521 R35 2.07180 0.00000 0.00000 0.00001 0.00001 2.07181 R36 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 R37 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 R38 2.05854 0.00000 -0.00001 0.00000 0.00000 2.05854 R39 2.07262 0.00000 0.00001 -0.00001 0.00000 2.07262 R40 2.92808 0.00000 0.00001 -0.00001 0.00000 2.92807 R41 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R42 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R43 2.06194 0.00000 0.00000 0.00000 -0.00001 2.06193 R44 2.89555 0.00000 0.00000 -0.00001 -0.00001 2.89554 R45 2.05788 0.00000 0.00000 0.00000 0.00000 2.05788 R46 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 R47 2.06975 0.00000 0.00000 0.00000 0.00000 2.06976 R48 3.57848 0.00000 0.00001 0.00000 0.00001 3.57848 R49 3.54136 -0.00001 0.00008 -0.00018 -0.00010 3.54126 R50 3.48178 0.00001 -0.00004 0.00009 0.00005 3.48183 R51 3.45410 -0.00001 0.00004 -0.00007 -0.00003 3.45406 R52 2.87738 0.00000 0.00000 0.00002 0.00001 2.87739 R53 2.06813 0.00000 0.00000 0.00000 0.00000 2.06813 R54 2.06592 0.00000 0.00000 -0.00001 -0.00001 2.06591 R55 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R56 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 A1 1.87507 0.00000 -0.00002 0.00003 0.00001 1.87508 A2 1.87374 0.00000 0.00001 -0.00001 -0.00001 1.87374 A3 2.01150 0.00001 0.00004 -0.00001 0.00002 2.01153 A4 1.85866 0.00000 -0.00001 0.00002 0.00001 1.85867 A5 1.91442 0.00000 -0.00004 0.00005 0.00000 1.91442 A6 1.92371 -0.00001 0.00002 -0.00006 -0.00005 1.92366 A7 2.03401 0.00000 -0.00001 0.00001 0.00000 2.03401 A8 1.92604 0.00000 -0.00001 0.00001 0.00000 1.92604 A9 1.86755 0.00000 0.00005 -0.00005 0.00001 1.86756 A10 2.03332 0.00000 -0.00003 0.00003 0.00000 2.03332 A11 1.77749 0.00000 0.00000 0.00001 0.00002 1.77751 A12 1.79298 0.00000 0.00001 -0.00003 -0.00002 1.79297 A13 1.96754 0.00000 -0.00003 0.00006 0.00003 1.96757 A14 1.90051 0.00001 0.00004 -0.00004 0.00000 1.90051 A15 1.94441 0.00000 0.00002 -0.00003 -0.00001 1.94440 A16 1.99148 0.00000 0.00000 -0.00002 -0.00003 1.99145 A17 1.83233 0.00000 0.00003 -0.00002 0.00000 1.83234 A18 1.82165 -0.00001 -0.00004 0.00005 0.00001 1.82166 A19 2.16925 0.00001 0.00001 0.00000 0.00000 2.16926 A20 2.04881 0.00001 0.00001 0.00003 0.00004 2.04885 A21 2.05605 -0.00002 -0.00004 -0.00001 -0.00005 2.05600 A22 1.81214 0.00000 0.00000 0.00002 0.00002 1.81216 A23 2.04497 -0.00001 -0.00003 -0.00005 -0.00008 2.04489 A24 1.95152 0.00000 0.00001 0.00002 0.00002 1.95154 A25 1.85540 0.00000 0.00000 -0.00001 -0.00001 1.85539 A26 1.86748 0.00000 0.00003 -0.00002 0.00001 1.86749 A27 1.91839 0.00001 0.00000 0.00004 0.00004 1.91843 A28 2.19630 -0.00001 -0.00001 -0.00001 -0.00002 2.19628 A29 2.02416 0.00000 0.00001 -0.00002 -0.00001 2.02415 A30 2.05643 0.00001 0.00000 0.00003 0.00003 2.05646 A31 1.97896 0.00000 0.00002 -0.00003 -0.00001 1.97896 A32 1.93256 0.00000 0.00000 0.00000 0.00000 1.93256 A33 1.91130 0.00000 -0.00001 0.00000 -0.00001 1.91129 A34 1.88834 0.00000 0.00000 0.00000 0.00000 1.88834 A35 1.87833 0.00000 0.00000 0.00001 0.00001 1.87834 A36 1.87049 0.00000 0.00000 0.00001 0.00001 1.87049 A37 1.96071 0.00000 -0.00001 0.00004 0.00003 1.96075 A38 1.89754 0.00000 0.00001 0.00001 0.00001 1.89756 A39 1.94496 0.00000 0.00002 -0.00003 -0.00001 1.94495 A40 1.88229 0.00000 -0.00001 -0.00001 -0.00002 1.88227 A41 1.90652 0.00000 -0.00002 0.00001 0.00000 1.90652 A42 1.86844 0.00000 0.00001 -0.00002 -0.00002 1.86842 A43 2.21922 -0.00001 0.00001 -0.00004 -0.00003 2.21919 A44 2.16279 0.00001 0.00001 0.00003 0.00004 2.16283 A45 1.86085 0.00000 -0.00002 0.00000 -0.00002 1.86083 A46 1.94867 -0.00001 -0.00003 -0.00005 -0.00008 1.94860 A47 1.86196 0.00000 -0.00002 0.00002 0.00000 1.86197 A48 1.98525 0.00000 -0.00002 -0.00006 -0.00007 1.98517 A49 1.95773 0.00000 0.00003 -0.00002 0.00002 1.95774 A50 1.78748 0.00000 0.00002 0.00008 0.00010 1.78758 A51 1.92495 0.00000 0.00001 0.00003 0.00003 1.92499 A52 1.81069 0.00000 0.00001 0.00004 0.00005 1.81074 A53 1.92161 0.00000 -0.00001 -0.00006 -0.00006 1.92155 A54 1.95353 0.00000 0.00000 0.00003 0.00002 1.95356 A55 1.94742 0.00000 0.00001 -0.00001 0.00000 1.94742 A56 1.94905 0.00000 -0.00001 0.00002 0.00001 1.94906 A57 1.88212 0.00000 0.00000 -0.00002 -0.00002 1.88210 A58 1.90085 0.00000 -0.00002 0.00005 0.00003 1.90088 A59 1.93154 0.00000 0.00000 -0.00001 -0.00001 1.93154 A60 1.91191 0.00000 0.00002 -0.00003 -0.00001 1.91190 A61 1.93621 0.00000 -0.00002 0.00000 -0.00002 1.93619 A62 1.90827 0.00000 0.00000 0.00001 0.00001 1.90828 A63 1.87480 0.00000 0.00001 -0.00002 -0.00001 1.87479 A64 2.02278 0.00000 0.00002 -0.00002 0.00000 2.02278 A65 1.88978 0.00000 0.00000 -0.00002 -0.00002 1.88976 A66 1.86811 0.00000 -0.00002 0.00001 -0.00001 1.86811 A67 1.93812 0.00000 0.00001 0.00000 0.00001 1.93813 A68 1.88675 0.00000 -0.00002 0.00003 0.00001 1.88677 A69 1.84934 0.00000 0.00000 0.00000 0.00000 1.84934 A70 1.81228 0.00000 0.00000 -0.00001 -0.00001 1.81227 A71 1.96442 -0.00001 -0.00001 -0.00007 -0.00008 1.96434 A72 1.91888 0.00001 0.00002 0.00005 0.00007 1.91894 A73 1.95363 0.00000 -0.00001 -0.00001 -0.00001 1.95362 A74 1.94348 0.00000 0.00001 0.00003 0.00004 1.94353 A75 1.87223 0.00000 -0.00001 0.00000 -0.00001 1.87222 A76 1.91337 0.00000 0.00000 -0.00003 -0.00003 1.91334 A77 1.92580 0.00000 -0.00001 0.00003 0.00002 1.92582 A78 1.98322 0.00000 0.00000 0.00002 0.00002 1.98324 A79 1.88233 0.00000 0.00000 0.00000 0.00000 1.88233 A80 1.87407 0.00000 0.00000 -0.00001 -0.00001 1.87406 A81 1.88172 0.00000 0.00001 0.00000 0.00000 1.88173 A82 1.67225 0.00000 -0.00001 0.00001 0.00001 1.67226 A83 1.96210 0.00000 0.00001 -0.00002 -0.00001 1.96209 A84 2.03903 0.00001 0.00001 -0.00002 -0.00001 2.03902 A85 1.93035 0.00001 0.00001 0.00007 0.00008 1.93042 A86 1.99747 0.00000 0.00001 -0.00004 -0.00003 1.99744 A87 1.86041 -0.00001 -0.00002 0.00000 -0.00002 1.86039 A88 1.98349 0.00000 -0.00001 0.00001 0.00000 1.98350 A89 1.91601 0.00000 0.00000 -0.00003 -0.00002 1.91599 A90 1.93068 0.00000 0.00000 0.00002 0.00002 1.93070 A91 1.87667 0.00000 0.00000 -0.00001 0.00000 1.87666 A92 1.87695 0.00000 0.00000 0.00000 0.00001 1.87695 A93 1.87614 0.00000 0.00000 0.00000 0.00000 1.87614 A94 1.94950 0.00000 0.00003 -0.00005 -0.00002 1.94948 A95 2.00528 0.00000 0.00001 -0.00005 -0.00003 2.00525 A96 1.86213 0.00000 0.00001 0.00002 0.00003 1.86216 A97 1.89734 0.00000 -0.00001 0.00001 0.00001 1.89734 A98 1.88848 0.00000 -0.00005 0.00006 0.00001 1.88850 A99 1.85527 0.00000 -0.00001 0.00001 0.00000 1.85527 A100 1.71545 0.00000 0.00002 -0.00003 -0.00001 1.71544 A101 1.66909 0.00000 0.00000 -0.00003 -0.00003 1.66906 A102 1.90802 0.00000 -0.00001 0.00001 0.00000 1.90802 A103 1.87479 0.00000 -0.00003 0.00004 0.00001 1.87480 A104 1.90957 0.00000 0.00004 -0.00007 -0.00004 1.90953 A105 1.94339 0.00000 0.00001 0.00000 0.00001 1.94339 A106 1.92709 0.00000 0.00000 0.00001 0.00001 1.92710 A107 1.90004 0.00000 0.00000 0.00001 0.00001 1.90006 A108 1.86368 0.00000 -0.00002 0.00003 0.00002 1.86370 A109 1.92641 0.00000 0.00000 0.00002 0.00002 1.92643 A110 1.87671 0.00000 -0.00002 0.00003 0.00001 1.87672 A111 1.94572 0.00000 0.00001 -0.00002 -0.00001 1.94571 A112 1.95074 0.00000 0.00001 -0.00002 -0.00001 1.95073 A113 1.89931 0.00000 0.00003 -0.00005 -0.00002 1.89929 D1 1.87652 0.00000 -0.00013 0.00028 0.00015 1.87667 D2 -0.49417 0.00000 -0.00005 0.00021 0.00016 -0.49401 D3 -2.43240 0.00000 -0.00009 0.00026 0.00017 -2.43223 D4 -2.41350 0.00000 -0.00014 0.00030 0.00017 -2.41333 D5 1.49900 0.00000 -0.00006 0.00024 0.00017 1.49917 D6 -0.43923 0.00000 -0.00010 0.00029 0.00019 -0.43904 D7 -0.26297 0.00000 -0.00009 0.00020 0.00012 -0.26286 D8 -2.63366 0.00000 -0.00001 0.00014 0.00013 -2.63353 D9 1.71129 0.00000 -0.00005 0.00019 0.00014 1.71144 D10 1.68134 0.00000 0.00006 -0.00004 0.00002 1.68135 D11 -1.33664 0.00000 0.00000 -0.00002 -0.00002 -1.33666 D12 -0.43699 0.00000 0.00008 -0.00010 -0.00002 -0.43701 D13 2.82822 0.00000 0.00003 -0.00008 -0.00005 2.82817 D14 -2.47806 0.00000 0.00011 -0.00011 -0.00001 -2.47807 D15 0.78715 0.00000 0.00005 -0.00010 -0.00005 0.78711 D16 -0.89250 0.00000 0.00014 -0.00022 -0.00008 -0.89258 D17 1.33606 0.00001 0.00014 -0.00023 -0.00010 1.33596 D18 -2.94733 0.00000 0.00011 -0.00021 -0.00010 -2.94743 D19 1.43080 0.00000 0.00007 -0.00016 -0.00009 1.43071 D20 -2.62382 0.00000 0.00007 -0.00018 -0.00011 -2.62393 D21 -0.62403 0.00000 0.00004 -0.00015 -0.00011 -0.62414 D22 -2.91746 0.00000 0.00007 -0.00017 -0.00010 -2.91756 D23 -0.68889 0.00000 0.00007 -0.00019 -0.00012 -0.68901 D24 1.31090 0.00000 0.00005 -0.00017 -0.00012 1.31078 D25 3.10396 0.00000 -0.00007 0.00013 0.00005 3.10401 D26 0.93243 0.00000 -0.00010 0.00019 0.00009 0.93252 D27 -1.11880 0.00000 -0.00011 0.00019 0.00008 -1.11872 D28 0.73293 0.00000 -0.00001 0.00007 0.00006 0.73300 D29 -1.43859 0.00000 -0.00004 0.00014 0.00010 -1.43850 D30 2.79336 0.00000 -0.00004 0.00013 0.00009 2.79345 D31 -1.19302 0.00000 -0.00001 0.00006 0.00005 -1.19297 D32 2.91864 0.00000 -0.00004 0.00013 0.00009 2.91872 D33 0.86740 0.00000 -0.00004 0.00013 0.00008 0.86749 D34 2.29480 0.00000 0.00000 -0.00012 -0.00011 2.29468 D35 -0.99464 0.00000 -0.00018 -0.00003 -0.00021 -0.99485 D36 0.11505 0.00000 -0.00002 -0.00010 -0.00011 0.11494 D37 3.10880 -0.00001 -0.00020 -0.00001 -0.00021 3.10860 D38 -1.86865 0.00000 0.00002 -0.00013 -0.00011 -1.86876 D39 1.12511 -0.00001 -0.00016 -0.00004 -0.00020 1.12490 D40 -1.14748 0.00000 0.00014 0.00036 0.00050 -1.14697 D41 3.00941 0.00000 0.00013 0.00038 0.00051 3.00993 D42 0.95051 0.00000 0.00015 0.00036 0.00051 0.95102 D43 1.06747 0.00000 0.00013 0.00039 0.00052 1.06799 D44 -1.05882 0.00000 0.00012 0.00041 0.00053 -1.05829 D45 -3.11773 0.00000 0.00013 0.00039 0.00052 -3.11720 D46 3.05750 0.00000 0.00013 0.00039 0.00051 3.05802 D47 0.93121 0.00000 0.00012 0.00040 0.00052 0.93173 D48 -1.12770 0.00000 0.00013 0.00038 0.00052 -1.12718 D49 0.76480 0.00000 -0.00003 0.00007 0.00004 0.76485 D50 2.95526 0.00000 0.00001 0.00004 0.00004 2.95530 D51 -1.34120 0.00000 0.00000 0.00003 0.00003 -1.34117 D52 -1.37001 0.00000 -0.00002 0.00003 0.00001 -1.37000 D53 0.82044 0.00000 0.00002 -0.00001 0.00001 0.82045 D54 2.80717 0.00000 0.00001 -0.00001 0.00000 2.80717 D55 2.81298 0.00000 0.00000 0.00004 0.00004 2.81302 D56 -1.27975 0.00000 0.00003 0.00001 0.00004 -1.27971 D57 0.70698 0.00000 0.00002 0.00000 0.00003 0.70700 D58 2.12594 0.00000 -0.00012 0.00003 -0.00010 2.12585 D59 -2.11818 -0.00001 -0.00014 0.00001 -0.00014 -2.11832 D60 0.11860 0.00000 -0.00016 0.00003 -0.00013 0.11847 D61 -0.86724 0.00000 0.00006 -0.00007 -0.00001 -0.86725 D62 1.17182 0.00000 0.00004 -0.00009 -0.00005 1.17177 D63 -2.87459 0.00000 0.00002 -0.00007 -0.00004 -2.87463 D64 -0.67200 0.00001 0.00004 0.00026 0.00031 -0.67170 D65 -2.81656 0.00001 0.00003 0.00030 0.00033 -2.81622 D66 1.34034 0.00001 0.00004 0.00029 0.00033 1.34067 D67 1.34334 0.00000 0.00002 0.00025 0.00027 1.34361 D68 -0.80121 0.00000 0.00001 0.00029 0.00030 -0.80091 D69 -2.92751 0.00000 0.00002 0.00028 0.00030 -2.92721 D70 -2.92459 0.00000 0.00006 0.00025 0.00030 -2.92429 D71 1.21404 0.00000 0.00004 0.00029 0.00033 1.21437 D72 -0.91225 0.00000 0.00005 0.00028 0.00033 -0.91192 D73 0.09400 0.00000 0.00005 -0.00004 0.00001 0.09400 D74 -2.70514 0.00000 0.00003 0.00002 0.00005 -2.70510 D75 3.10992 0.00000 0.00011 -0.00006 0.00004 3.10996 D76 0.31078 0.00000 0.00008 0.00000 0.00008 0.31086 D77 1.08644 0.00000 -0.00001 -0.00008 -0.00009 1.08636 D78 -1.04644 0.00000 0.00003 -0.00011 -0.00009 -1.04652 D79 -3.11040 0.00000 0.00000 -0.00007 -0.00007 -3.11046 D80 -0.99545 0.00000 0.00001 -0.00010 -0.00009 -0.99554 D81 -3.12833 0.00000 0.00004 -0.00013 -0.00009 -3.12842 D82 1.09090 0.00000 0.00002 -0.00008 -0.00007 1.09083 D83 -3.05071 0.00000 -0.00002 -0.00006 -0.00007 -3.05078 D84 1.09960 0.00000 0.00002 -0.00009 -0.00007 1.09952 D85 -0.96437 0.00000 -0.00001 -0.00004 -0.00005 -0.96441 D86 -0.96317 0.00000 -0.00003 0.00007 0.00004 -0.96313 D87 1.26757 0.00000 0.00001 -0.00002 -0.00001 1.26757 D88 -3.00775 0.00000 -0.00003 0.00004 0.00000 -3.00775 D89 1.12762 0.00000 -0.00003 0.00010 0.00007 1.12768 D90 -2.92483 0.00000 0.00001 0.00001 0.00002 -2.92481 D91 -0.91697 0.00000 -0.00003 0.00006 0.00003 -0.91694 D92 -3.13067 0.00000 -0.00004 0.00007 0.00003 -3.13064 D93 -0.89993 0.00000 0.00000 -0.00001 -0.00002 -0.89994 D94 1.10793 0.00000 -0.00004 0.00004 -0.00001 1.10793 D95 -2.38065 0.00001 0.00012 0.00030 0.00041 -2.38024 D96 -0.26434 0.00000 0.00010 0.00025 0.00035 -0.26399 D97 1.82161 0.00000 0.00009 0.00024 0.00033 1.82194 D98 0.46588 0.00001 0.00014 0.00025 0.00039 0.46627 D99 2.58218 0.00000 0.00013 0.00020 0.00032 2.58251 D100 -1.61505 0.00000 0.00012 0.00019 0.00031 -1.61474 D101 2.03144 0.00000 -0.00004 -0.00011 -0.00015 2.03129 D102 -2.24244 0.00001 -0.00003 -0.00003 -0.00006 -2.24250 D103 -0.08346 0.00000 -0.00005 -0.00006 -0.00011 -0.08357 D104 -0.82708 0.00000 -0.00006 -0.00005 -0.00011 -0.82719 D105 1.18223 0.00001 -0.00005 0.00003 -0.00002 1.18221 D106 -2.94197 0.00000 -0.00007 0.00000 -0.00007 -2.94204 D107 1.50529 0.00001 0.00010 0.00027 0.00037 1.50566 D108 -2.69191 0.00001 0.00011 0.00025 0.00036 -2.69155 D109 -0.59873 0.00001 0.00011 0.00021 0.00031 -0.59841 D110 -2.68896 0.00001 0.00008 0.00025 0.00033 -2.68862 D111 -0.60297 0.00000 0.00009 0.00023 0.00033 -0.60265 D112 1.49021 0.00000 0.00009 0.00019 0.00028 1.49049 D113 -0.62530 0.00001 0.00012 0.00031 0.00044 -0.62486 D114 1.46069 0.00000 0.00013 0.00030 0.00043 1.46112 D115 -2.72931 0.00000 0.00013 0.00025 0.00038 -2.72893 D116 -1.22983 0.00000 -0.00001 -0.00013 -0.00014 -1.22997 D117 3.01823 0.00000 -0.00002 -0.00014 -0.00016 3.01808 D118 0.91688 0.00001 0.00001 -0.00016 -0.00016 0.91672 D119 0.87565 -0.00001 -0.00003 -0.00017 -0.00021 0.87544 D120 -1.15947 -0.00001 -0.00005 -0.00018 -0.00023 -1.15970 D121 3.02236 0.00000 -0.00002 -0.00020 -0.00023 3.02213 D122 2.96238 0.00000 0.00002 -0.00014 -0.00012 2.96226 D123 0.92726 0.00000 0.00001 -0.00015 -0.00014 0.92712 D124 -1.17410 0.00001 0.00003 -0.00017 -0.00014 -1.17424 D125 0.11131 -0.00001 -0.00015 -0.00034 -0.00050 0.11082 D126 -2.01220 0.00000 -0.00014 -0.00025 -0.00039 -2.01259 D127 2.17533 0.00000 -0.00013 -0.00027 -0.00040 2.17493 D128 -1.95695 0.00000 -0.00015 -0.00029 -0.00045 -1.95740 D129 2.20272 0.00000 -0.00014 -0.00020 -0.00034 2.20238 D130 0.10707 0.00000 -0.00013 -0.00022 -0.00035 0.10672 D131 2.21836 0.00000 -0.00016 -0.00028 -0.00043 2.21793 D132 0.09485 0.00000 -0.00014 -0.00019 -0.00033 0.09452 D133 -2.00081 0.00000 -0.00013 -0.00020 -0.00034 -2.00114 D134 -0.99668 0.00000 0.00002 0.00004 0.00006 -0.99662 D135 3.12092 0.00000 -0.00001 0.00009 0.00007 3.12099 D136 1.09926 0.00000 -0.00001 0.00007 0.00006 1.09932 D137 1.13338 0.00000 0.00000 0.00006 0.00006 1.13344 D138 -1.03221 0.00000 -0.00003 0.00011 0.00008 -1.03213 D139 -3.05387 0.00000 -0.00003 0.00009 0.00006 -3.05381 D140 -3.08528 0.00000 0.00000 0.00005 0.00005 -3.08523 D141 1.03231 0.00000 -0.00003 0.00009 0.00006 1.03238 D142 -0.98935 0.00000 -0.00003 0.00008 0.00005 -0.98930 D143 1.29824 0.00000 0.00006 0.00017 0.00024 1.29848 D144 -3.13854 0.00000 0.00007 0.00022 0.00028 -3.13826 D145 -0.95716 0.00000 0.00006 0.00021 0.00027 -0.95689 D146 -2.91431 0.00000 0.00006 0.00017 0.00022 -2.91409 D147 -1.06791 0.00000 0.00006 0.00021 0.00027 -1.06764 D148 1.11347 0.00000 0.00005 0.00021 0.00026 1.11373 D149 -0.79860 0.00000 0.00006 0.00020 0.00026 -0.79834 D150 1.04780 0.00000 0.00006 0.00024 0.00030 1.04810 D151 -3.05401 0.00000 0.00005 0.00024 0.00029 -3.05372 D152 0.98081 0.00000 0.00011 -0.00005 0.00006 0.98087 D153 3.08306 0.00000 0.00011 -0.00008 0.00004 3.08310 D154 -1.13249 0.00000 0.00011 -0.00008 0.00004 -1.13245 D155 -0.95246 0.00000 0.00011 -0.00003 0.00008 -0.95238 D156 1.14979 0.00000 0.00011 -0.00005 0.00006 1.14985 D157 -3.06576 0.00000 0.00011 -0.00005 0.00006 -3.06570 D158 -3.09223 0.00000 0.00012 -0.00009 0.00002 -3.09221 D159 -0.98998 0.00000 0.00012 -0.00011 0.00000 -0.98998 D160 1.07765 0.00000 0.00012 -0.00012 0.00000 1.07765 D161 -2.18544 0.00000 0.00013 -0.00041 -0.00028 -2.18572 D162 1.89900 0.00000 0.00008 -0.00031 -0.00023 1.89877 D163 -0.13033 0.00000 0.00014 -0.00040 -0.00025 -0.13058 D164 2.67214 0.00000 -0.00009 0.00028 0.00019 2.67234 D165 -1.51097 0.00000 -0.00007 0.00027 0.00020 -1.51077 D166 0.52431 0.00000 -0.00011 0.00032 0.00021 0.52452 D167 -0.42261 0.00000 -0.00015 0.00037 0.00022 -0.42239 D168 -2.53359 0.00000 -0.00013 0.00034 0.00021 -2.53338 D169 1.68971 0.00000 -0.00014 0.00034 0.00020 1.68991 D170 -0.84085 0.00000 0.00001 -0.00011 -0.00009 -0.84094 D171 1.27682 0.00000 0.00001 -0.00010 -0.00009 1.27673 D172 -2.93694 0.00000 0.00003 -0.00012 -0.00009 -2.93703 D173 0.83789 0.00000 0.00009 -0.00019 -0.00009 0.83779 D174 -1.26748 0.00000 0.00011 -0.00023 -0.00012 -1.26760 D175 2.88571 0.00000 0.00006 -0.00014 -0.00008 2.88564 D176 2.90661 0.00000 0.00005 -0.00013 -0.00008 2.90653 D177 0.80124 0.00000 0.00007 -0.00017 -0.00010 0.80114 D178 -1.32875 0.00000 0.00002 -0.00008 -0.00006 -1.32881 D179 -1.26375 0.00000 0.00006 -0.00011 -0.00005 -1.26379 D180 2.91407 0.00000 0.00007 -0.00015 -0.00008 2.91400 D181 0.78408 0.00000 0.00003 -0.00006 -0.00003 0.78405 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001426 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-3.813731D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5001 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5917 -DE/DX = 0.0 ! ! R6 R(2,38) 1.572 -DE/DX = 0.0 ! ! R7 R(2,39) 1.0981 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5465 -DE/DX = 0.0 ! ! R9 R(5,9) 1.5433 -DE/DX = 0.0 ! ! R10 R(5,17) 1.5699 -DE/DX = 0.0 ! ! R11 R(6,7) 1.5424 -DE/DX = 0.0 ! ! R12 R(6,11) 1.2258 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0959 -DE/DX = 0.0 ! ! R14 R(7,14) 1.5682 -DE/DX = 0.0 ! ! R15 R(7,37) 1.0893 -DE/DX = 0.0 ! ! R16 R(8,12) 1.3403 -DE/DX = 0.0 ! ! R17 R(8,50) 1.0868 -DE/DX = 0.0 ! ! R18 R(9,51) 1.0851 -DE/DX = 0.0 ! ! R19 R(9,52) 1.0946 -DE/DX = 0.0 ! ! R20 R(9,53) 1.0943 -DE/DX = 0.0 ! ! R21 R(10,16) 1.5267 -DE/DX = 0.0 ! ! R22 R(10,38) 1.5413 -DE/DX = 0.0 ! ! R23 R(10,40) 1.098 -DE/DX = 0.0 ! ! R24 R(10,41) 1.0932 -DE/DX = 0.0 ! ! R25 R(12,22) 1.523 -DE/DX = 0.0 ! ! R26 R(12,29) 1.5255 -DE/DX = 0.0 ! ! R27 R(14,15) 1.5484 -DE/DX = 0.0 ! ! R28 R(14,23) 1.0967 -DE/DX = 0.0 ! ! R29 R(14,29) 1.5719 -DE/DX = 0.0 ! ! R30 R(15,22) 1.5604 -DE/DX = 0.0 ! ! R31 R(15,25) 1.0927 -DE/DX = 0.0 ! ! R32 R(15,26) 1.0894 -DE/DX = 0.0 ! ! R33 R(16,17) 1.5245 -DE/DX = 0.0 ! ! R34 R(16,18) 1.0929 -DE/DX = 0.0 ! ! R35 R(16,19) 1.0964 -DE/DX = 0.0 ! ! R36 R(17,20) 1.097 -DE/DX = 0.0 ! ! R37 R(17,21) 1.0974 -DE/DX = 0.0 ! ! R38 R(22,27) 1.0893 -DE/DX = 0.0 ! ! R39 R(22,28) 1.0968 -DE/DX = 0.0 ! ! R40 R(24,29) 1.5495 -DE/DX = 0.0 ! ! R41 R(24,31) 1.0948 -DE/DX = 0.0 ! ! R42 R(24,32) 1.0958 -DE/DX = 0.0 ! ! R43 R(24,33) 1.0911 -DE/DX = 0.0 ! ! R44 R(29,30) 1.5323 -DE/DX = 0.0 ! ! R45 R(30,34) 1.089 -DE/DX = 0.0 ! ! R46 R(30,35) 1.0953 -DE/DX = 0.0 ! ! R47 R(30,36) 1.0953 -DE/DX = 0.0 ! ! R48 R(38,42) 1.8936 -DE/DX = 0.0 ! ! R49 R(38,43) 1.874 -DE/DX = 0.0 ! ! R50 R(42,44) 1.8425 -DE/DX = 0.0 ! ! R51 R(43,45) 1.8278 -DE/DX = 0.0 ! ! R52 R(44,45) 1.5226 -DE/DX = 0.0 ! ! R53 R(44,46) 1.0944 -DE/DX = 0.0 ! ! R54 R(44,47) 1.0932 -DE/DX = 0.0 ! ! R55 R(45,48) 1.0932 -DE/DX = 0.0 ! ! R56 R(45,49) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4336 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.3576 -DE/DX = 0.0 ! ! A3 A(2,1,8) 115.2506 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.4932 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.6881 -DE/DX = 0.0 ! ! A6 A(4,1,8) 110.2203 -DE/DX = 0.0 ! ! A7 A(1,2,5) 116.5405 -DE/DX = 0.0 ! ! A8 A(1,2,38) 110.3539 -DE/DX = 0.0 ! ! A9 A(1,2,39) 107.003 -DE/DX = 0.0 ! ! A10 A(5,2,38) 116.5009 -DE/DX = 0.0 ! ! A11 A(5,2,39) 101.8426 -DE/DX = 0.0 ! ! A12 A(38,2,39) 102.7303 -DE/DX = 0.0 ! ! A13 A(2,5,6) 112.7316 -DE/DX = 0.0 ! ! A14 A(2,5,9) 108.8911 -DE/DX = 0.0 ! ! A15 A(2,5,17) 111.4064 -DE/DX = 0.0 ! ! A16 A(6,5,9) 114.1034 -DE/DX = 0.0 ! ! A17 A(6,5,17) 104.985 -DE/DX = 0.0 ! ! A18 A(9,5,17) 104.3729 -DE/DX = 0.0 ! ! A19 A(5,6,7) 124.2891 -DE/DX = 0.0 ! ! A20 A(5,6,11) 117.3883 -DE/DX = 0.0 ! ! A21 A(7,6,11) 117.8031 -DE/DX = 0.0 ! ! A22 A(6,7,13) 103.828 -DE/DX = 0.0 ! ! A23 A(6,7,14) 117.1681 -DE/DX = 0.0 ! ! A24 A(6,7,37) 111.8138 -DE/DX = 0.0 ! ! A25 A(13,7,14) 106.3065 -DE/DX = 0.0 ! ! A26 A(13,7,37) 106.9987 -DE/DX = 0.0 ! ! A27 A(14,7,37) 109.9156 -DE/DX = 0.0 ! ! A28 A(1,8,12) 125.8385 -DE/DX = 0.0 ! ! A29 A(1,8,50) 115.9756 -DE/DX = 0.0 ! ! A30 A(12,8,50) 117.825 -DE/DX = 0.0 ! ! A31 A(5,9,51) 113.3862 -DE/DX = 0.0 ! ! A32 A(5,9,52) 110.7275 -DE/DX = 0.0 ! ! A33 A(5,9,53) 109.5094 -DE/DX = 0.0 ! ! A34 A(51,9,52) 108.1937 -DE/DX = 0.0 ! ! A35 A(51,9,53) 107.6201 -DE/DX = 0.0 ! ! A36 A(52,9,53) 107.171 -DE/DX = 0.0 ! ! A37 A(16,10,38) 112.3406 -DE/DX = 0.0 ! ! A38 A(16,10,40) 108.7212 -DE/DX = 0.0 ! ! A39 A(16,10,41) 111.4381 -DE/DX = 0.0 ! ! A40 A(38,10,40) 107.8472 -DE/DX = 0.0 ! ! A41 A(38,10,41) 109.2357 -DE/DX = 0.0 ! ! A42 A(40,10,41) 107.0535 -DE/DX = 0.0 ! ! A43 A(8,12,22) 127.1519 -DE/DX = 0.0 ! ! A44 A(8,12,29) 123.9185 -DE/DX = 0.0 ! ! A45 A(22,12,29) 106.6187 -DE/DX = 0.0 ! ! A46 A(7,14,15) 111.6508 -DE/DX = 0.0 ! ! A47 A(7,14,23) 106.6827 -DE/DX = 0.0 ! ! A48 A(7,14,29) 113.7462 -DE/DX = 0.0 ! ! A49 A(15,14,23) 112.1694 -DE/DX = 0.0 ! ! A50 A(15,14,29) 102.4149 -DE/DX = 0.0 ! ! A51 A(23,14,29) 110.2917 -DE/DX = 0.0 ! ! A52 A(14,15,22) 103.7449 -DE/DX = 0.0 ! ! A53 A(14,15,25) 110.1001 -DE/DX = 0.0 ! ! A54 A(14,15,26) 111.9292 -DE/DX = 0.0 ! ! A55 A(22,15,25) 111.5792 -DE/DX = 0.0 ! ! A56 A(22,15,26) 111.6722 -DE/DX = 0.0 ! ! A57 A(25,15,26) 107.8373 -DE/DX = 0.0 ! ! A58 A(10,16,17) 108.9106 -DE/DX = 0.0 ! ! A59 A(10,16,18) 110.6693 -DE/DX = 0.0 ! ! A60 A(10,16,19) 109.5444 -DE/DX = 0.0 ! ! A61 A(17,16,18) 110.9367 -DE/DX = 0.0 ! ! A62 A(17,16,19) 109.3359 -DE/DX = 0.0 ! ! A63 A(18,16,19) 107.418 -DE/DX = 0.0 ! ! A64 A(5,17,16) 115.8966 -DE/DX = 0.0 ! ! A65 A(5,17,20) 108.2763 -DE/DX = 0.0 ! ! A66 A(5,17,21) 107.0351 -DE/DX = 0.0 ! ! A67 A(16,17,20) 111.0461 -DE/DX = 0.0 ! ! A68 A(16,17,21) 108.103 -DE/DX = 0.0 ! ! A69 A(20,17,21) 105.9595 -DE/DX = 0.0 ! ! A70 A(12,22,15) 103.8358 -DE/DX = 0.0 ! ! A71 A(12,22,27) 112.5529 -DE/DX = 0.0 ! ! A72 A(12,22,28) 109.9435 -DE/DX = 0.0 ! ! A73 A(15,22,27) 111.935 -DE/DX = 0.0 ! ! A74 A(15,22,28) 111.3535 -DE/DX = 0.0 ! ! A75 A(27,22,28) 107.2706 -DE/DX = 0.0 ! ! A76 A(29,24,31) 109.628 -DE/DX = 0.0 ! ! A77 A(29,24,32) 110.3405 -DE/DX = 0.0 ! ! A78 A(29,24,33) 113.6301 -DE/DX = 0.0 ! ! A79 A(31,24,32) 107.8497 -DE/DX = 0.0 ! ! A80 A(31,24,33) 107.3761 -DE/DX = 0.0 ! ! A81 A(32,24,33) 107.8149 -DE/DX = 0.0 ! ! A82 A(12,29,14) 95.813 -DE/DX = 0.0 ! ! A83 A(12,29,24) 112.4198 -DE/DX = 0.0 ! ! A84 A(12,29,30) 116.8278 -DE/DX = 0.0 ! ! A85 A(14,29,24) 110.6007 -DE/DX = 0.0 ! ! A86 A(14,29,30) 114.4467 -DE/DX = 0.0 ! ! A87 A(24,29,30) 106.5937 -DE/DX = 0.0 ! ! A88 A(29,30,34) 113.6459 -DE/DX = 0.0 ! ! A89 A(29,30,35) 109.7795 -DE/DX = 0.0 ! ! A90 A(29,30,36) 110.62 -DE/DX = 0.0 ! ! A91 A(34,30,35) 107.525 -DE/DX = 0.0 ! ! A92 A(34,30,36) 107.5411 -DE/DX = 0.0 ! ! A93 A(35,30,36) 107.4948 -DE/DX = 0.0 ! ! A94 A(2,38,10) 111.698 -DE/DX = 0.0 ! ! A95 A(2,38,42) 114.8942 -DE/DX = 0.0 ! ! A96 A(2,38,43) 106.6922 -DE/DX = 0.0 ! ! A97 A(10,38,42) 108.7094 -DE/DX = 0.0 ! ! A98 A(10,38,43) 108.2021 -DE/DX = 0.0 ! ! A99 A(42,38,43) 106.2992 -DE/DX = 0.0 ! ! A100 A(38,42,44) 98.2881 -DE/DX = 0.0 ! ! A101 A(38,43,45) 95.6319 -DE/DX = 0.0 ! ! A102 A(42,44,45) 109.3216 -DE/DX = 0.0 ! ! A103 A(42,44,46) 107.4177 -DE/DX = 0.0 ! ! A104 A(42,44,47) 109.4101 -DE/DX = 0.0 ! ! A105 A(45,44,46) 111.3478 -DE/DX = 0.0 ! ! A106 A(45,44,47) 110.4142 -DE/DX = 0.0 ! ! A107 A(46,44,47) 108.8645 -DE/DX = 0.0 ! ! A108 A(43,45,44) 106.7812 -DE/DX = 0.0 ! ! A109 A(43,45,48) 110.375 -DE/DX = 0.0 ! ! A110 A(43,45,49) 107.5276 -DE/DX = 0.0 ! ! A111 A(44,45,48) 111.4818 -DE/DX = 0.0 ! ! A112 A(44,45,49) 111.7692 -DE/DX = 0.0 ! ! A113 A(48,45,49) 108.8222 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 107.5167 -DE/DX = 0.0 ! ! D2 D(3,1,2,38) -28.3138 -DE/DX = 0.0 ! ! D3 D(3,1,2,39) -139.3662 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -138.2833 -DE/DX = 0.0 ! ! D5 D(4,1,2,38) 85.8862 -DE/DX = 0.0 ! ! D6 D(4,1,2,39) -25.1661 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) -15.0672 -DE/DX = 0.0 ! ! D8 D(8,1,2,38) -150.8976 -DE/DX = 0.0 ! ! D9 D(8,1,2,39) 98.05 -DE/DX = 0.0 ! ! D10 D(2,1,8,12) 96.3334 -DE/DX = 0.0 ! ! D11 D(2,1,8,50) -76.5836 -DE/DX = 0.0 ! ! D12 D(3,1,8,12) -25.0378 -DE/DX = 0.0 ! ! D13 D(3,1,8,50) 162.0452 -DE/DX = 0.0 ! ! D14 D(4,1,8,12) -141.9824 -DE/DX = 0.0 ! ! D15 D(4,1,8,50) 45.1006 -DE/DX = 0.0 ! ! D16 D(1,2,5,6) -51.1366 -DE/DX = 0.0 ! ! D17 D(1,2,5,9) 76.5507 -DE/DX = 0.0 ! ! D18 D(1,2,5,17) -168.8698 -DE/DX = 0.0 ! ! D19 D(38,2,5,6) 81.9787 -DE/DX = 0.0 ! ! D20 D(38,2,5,9) -150.3339 -DE/DX = 0.0 ! ! D21 D(38,2,5,17) -35.7544 -DE/DX = 0.0 ! ! D22 D(39,2,5,6) -167.158 -DE/DX = 0.0 ! ! D23 D(39,2,5,9) -39.4707 -DE/DX = 0.0 ! ! D24 D(39,2,5,17) 75.1089 -DE/DX = 0.0 ! ! D25 D(1,2,38,10) 177.8437 -DE/DX = 0.0 ! ! D26 D(1,2,38,42) 53.4244 -DE/DX = 0.0 ! ! D27 D(1,2,38,43) -64.1027 -DE/DX = 0.0 ! ! D28 D(5,2,38,10) 41.994 -DE/DX = 0.0 ! ! D29 D(5,2,38,42) -82.4252 -DE/DX = 0.0 ! ! D30 D(5,2,38,43) 160.0477 -DE/DX = 0.0 ! ! D31 D(39,2,38,10) -68.3551 -DE/DX = 0.0 ! ! D32 D(39,2,38,42) 167.2257 -DE/DX = 0.0 ! ! D33 D(39,2,38,43) 49.6986 -DE/DX = 0.0 ! ! D34 D(2,5,6,7) 131.4822 -DE/DX = 0.0 ! ! D35 D(2,5,6,11) -56.9885 -DE/DX = 0.0 ! ! D36 D(9,5,6,7) 6.592 -DE/DX = 0.0 ! ! D37 D(9,5,6,11) 178.1214 -DE/DX = 0.0 ! ! D38 D(17,5,6,7) -107.0655 -DE/DX = 0.0 ! ! D39 D(17,5,6,11) 64.4638 -DE/DX = 0.0 ! ! D40 D(2,5,9,51) -65.7456 -DE/DX = 0.0 ! ! D41 D(2,5,9,52) 172.4267 -DE/DX = 0.0 ! ! D42 D(2,5,9,53) 54.4601 -DE/DX = 0.0 ! ! D43 D(6,5,9,51) 61.1618 -DE/DX = 0.0 ! ! D44 D(6,5,9,52) -60.666 -DE/DX = 0.0 ! ! D45 D(6,5,9,53) -178.6325 -DE/DX = 0.0 ! ! D46 D(17,5,9,51) 175.1821 -DE/DX = 0.0 ! ! D47 D(17,5,9,52) 53.3544 -DE/DX = 0.0 ! ! D48 D(17,5,9,53) -64.6122 -DE/DX = 0.0 ! ! D49 D(2,5,17,16) 43.8201 -DE/DX = 0.0 ! ! D50 D(2,5,17,20) 169.3237 -DE/DX = 0.0 ! ! D51 D(2,5,17,21) -76.8451 -DE/DX = 0.0 ! ! D52 D(6,5,17,16) -78.496 -DE/DX = 0.0 ! ! D53 D(6,5,17,20) 47.0077 -DE/DX = 0.0 ! ! D54 D(6,5,17,21) 160.8389 -DE/DX = 0.0 ! ! D55 D(9,5,17,16) 161.1719 -DE/DX = 0.0 ! ! D56 D(9,5,17,20) -73.3244 -DE/DX = 0.0 ! ! D57 D(9,5,17,21) 40.5068 -DE/DX = 0.0 ! ! D58 D(5,6,7,13) 121.8076 -DE/DX = 0.0 ! ! D59 D(5,6,7,14) -121.3626 -DE/DX = 0.0 ! ! D60 D(5,6,7,37) 6.7951 -DE/DX = 0.0 ! ! D61 D(11,6,7,13) -49.6894 -DE/DX = 0.0 ! ! D62 D(11,6,7,14) 67.1404 -DE/DX = 0.0 ! ! D63 D(11,6,7,37) -164.7019 -DE/DX = 0.0 ! ! D64 D(6,7,14,15) -38.503 -DE/DX = 0.0 ! ! D65 D(6,7,14,23) -161.3768 -DE/DX = 0.0 ! ! D66 D(6,7,14,29) 76.7956 -DE/DX = 0.0 ! ! D67 D(13,7,14,15) 76.9677 -DE/DX = 0.0 ! ! D68 D(13,7,14,23) -45.9061 -DE/DX = 0.0 ! ! D69 D(13,7,14,29) -167.7337 -DE/DX = 0.0 ! ! D70 D(37,7,14,15) -167.5668 -DE/DX = 0.0 ! ! D71 D(37,7,14,23) 69.5595 -DE/DX = 0.0 ! ! D72 D(37,7,14,29) -52.2681 -DE/DX = 0.0 ! ! D73 D(1,8,12,22) 5.3856 -DE/DX = 0.0 ! ! D74 D(1,8,12,29) -154.9933 -DE/DX = 0.0 ! ! D75 D(50,8,12,22) 178.185 -DE/DX = 0.0 ! ! D76 D(50,8,12,29) 17.8061 -DE/DX = 0.0 ! ! D77 D(38,10,16,17) 62.2487 -DE/DX = 0.0 ! ! D78 D(38,10,16,18) -59.9565 -DE/DX = 0.0 ! ! D79 D(38,10,16,19) -178.2127 -DE/DX = 0.0 ! ! D80 D(40,10,16,17) -57.0349 -DE/DX = 0.0 ! ! D81 D(40,10,16,18) -179.2401 -DE/DX = 0.0 ! ! D82 D(40,10,16,19) 62.5037 -DE/DX = 0.0 ! ! D83 D(41,10,16,17) -174.7926 -DE/DX = 0.0 ! ! D84 D(41,10,16,18) 63.0022 -DE/DX = 0.0 ! ! D85 D(41,10,16,19) -55.2541 -DE/DX = 0.0 ! ! D86 D(16,10,38,2) -55.1856 -DE/DX = 0.0 ! ! D87 D(16,10,38,42) 72.6266 -DE/DX = 0.0 ! ! D88 D(16,10,38,43) -172.3315 -DE/DX = 0.0 ! ! D89 D(40,10,38,2) 64.6076 -DE/DX = 0.0 ! ! D90 D(40,10,38,42) -167.5802 -DE/DX = 0.0 ! ! D91 D(40,10,38,43) -52.5383 -DE/DX = 0.0 ! ! D92 D(41,10,38,2) -179.3743 -DE/DX = 0.0 ! ! D93 D(41,10,38,42) -51.562 -DE/DX = 0.0 ! ! D94 D(41,10,38,43) 63.4798 -DE/DX = 0.0 ! ! D95 D(8,12,22,15) -136.4012 -DE/DX = 0.0 ! ! D96 D(8,12,22,27) -15.1457 -DE/DX = 0.0 ! ! D97 D(8,12,22,28) 104.3705 -DE/DX = 0.0 ! ! D98 D(29,12,22,15) 26.6927 -DE/DX = 0.0 ! ! D99 D(29,12,22,27) 147.9482 -DE/DX = 0.0 ! ! D100 D(29,12,22,28) -92.5356 -DE/DX = 0.0 ! ! D101 D(8,12,29,14) 116.3929 -DE/DX = 0.0 ! ! D102 D(8,12,29,24) -128.4823 -DE/DX = 0.0 ! ! D103 D(8,12,29,30) -4.7816 -DE/DX = 0.0 ! ! D104 D(22,12,29,14) -47.3881 -DE/DX = 0.0 ! ! D105 D(22,12,29,24) 67.7367 -DE/DX = 0.0 ! ! D106 D(22,12,29,30) -168.5626 -DE/DX = 0.0 ! ! D107 D(7,14,15,22) 86.2469 -DE/DX = 0.0 ! ! D108 D(7,14,15,25) -154.235 -DE/DX = 0.0 ! ! D109 D(7,14,15,26) -34.3044 -DE/DX = 0.0 ! ! D110 D(23,14,15,22) -154.0659 -DE/DX = 0.0 ! ! D111 D(23,14,15,25) -34.5478 -DE/DX = 0.0 ! ! D112 D(23,14,15,26) 85.3828 -DE/DX = 0.0 ! ! D113 D(29,14,15,22) -35.8268 -DE/DX = 0.0 ! ! D114 D(29,14,15,25) 83.6913 -DE/DX = 0.0 ! ! D115 D(29,14,15,26) -156.3782 -DE/DX = 0.0 ! ! D116 D(7,14,29,12) -70.4642 -DE/DX = 0.0 ! ! D117 D(7,14,29,24) 172.9321 -DE/DX = 0.0 ! ! D118 D(7,14,29,30) 52.5331 -DE/DX = 0.0 ! ! D119 D(15,14,29,12) 50.1711 -DE/DX = 0.0 ! ! D120 D(15,14,29,24) -66.4327 -DE/DX = 0.0 ! ! D121 D(15,14,29,30) 173.1684 -DE/DX = 0.0 ! ! D122 D(23,14,29,12) 169.7316 -DE/DX = 0.0 ! ! D123 D(23,14,29,24) 53.1279 -DE/DX = 0.0 ! ! D124 D(23,14,29,30) -67.2711 -DE/DX = 0.0 ! ! D125 D(14,15,22,12) 6.3778 -DE/DX = 0.0 ! ! D126 D(14,15,22,27) -115.2907 -DE/DX = 0.0 ! ! D127 D(14,15,22,28) 124.6374 -DE/DX = 0.0 ! ! D128 D(25,15,22,12) -112.1249 -DE/DX = 0.0 ! ! D129 D(25,15,22,27) 126.2066 -DE/DX = 0.0 ! ! D130 D(25,15,22,28) 6.1346 -DE/DX = 0.0 ! ! D131 D(26,15,22,12) 127.1027 -DE/DX = 0.0 ! ! D132 D(26,15,22,27) 5.4342 -DE/DX = 0.0 ! ! D133 D(26,15,22,28) -114.6377 -DE/DX = 0.0 ! ! D134 D(10,16,17,5) -57.1055 -DE/DX = 0.0 ! ! D135 D(10,16,17,20) 178.8154 -DE/DX = 0.0 ! ! D136 D(10,16,17,21) 62.9827 -DE/DX = 0.0 ! ! D137 D(18,16,17,5) 64.9378 -DE/DX = 0.0 ! ! D138 D(18,16,17,20) -59.1413 -DE/DX = 0.0 ! ! D139 D(18,16,17,21) -174.9739 -DE/DX = 0.0 ! ! D140 D(19,16,17,5) -176.7736 -DE/DX = 0.0 ! ! D141 D(19,16,17,20) 59.1473 -DE/DX = 0.0 ! ! D142 D(19,16,17,21) -56.6853 -DE/DX = 0.0 ! ! D143 D(31,24,29,12) 74.3839 -DE/DX = 0.0 ! ! D144 D(31,24,29,14) -179.8251 -DE/DX = 0.0 ! ! D145 D(31,24,29,30) -54.8415 -DE/DX = 0.0 ! ! D146 D(32,24,29,12) -166.9776 -DE/DX = 0.0 ! ! D147 D(32,24,29,14) -61.1865 -DE/DX = 0.0 ! ! D148 D(32,24,29,30) 63.797 -DE/DX = 0.0 ! ! D149 D(33,24,29,12) -45.7563 -DE/DX = 0.0 ! ! D150 D(33,24,29,14) 60.0347 -DE/DX = 0.0 ! ! D151 D(33,24,29,30) -174.9817 -DE/DX = 0.0 ! ! D152 D(12,29,30,34) 56.1963 -DE/DX = 0.0 ! ! D153 D(12,29,30,35) 176.6464 -DE/DX = 0.0 ! ! D154 D(12,29,30,36) -64.8869 -DE/DX = 0.0 ! ! D155 D(14,29,30,34) -54.5719 -DE/DX = 0.0 ! ! D156 D(14,29,30,35) 65.8782 -DE/DX = 0.0 ! ! D157 D(14,29,30,36) -175.6551 -DE/DX = 0.0 ! ! D158 D(24,29,30,34) -177.1717 -DE/DX = 0.0 ! ! D159 D(24,29,30,35) -56.7217 -DE/DX = 0.0 ! ! D160 D(24,29,30,36) 61.7451 -DE/DX = 0.0 ! ! D161 D(2,38,42,44) -125.2166 -DE/DX = 0.0 ! ! D162 D(10,38,42,44) 108.8047 -DE/DX = 0.0 ! ! D163 D(43,38,42,44) -7.4673 -DE/DX = 0.0 ! ! D164 D(2,38,43,45) 153.1024 -DE/DX = 0.0 ! ! D165 D(10,38,43,45) -86.572 -DE/DX = 0.0 ! ! D166 D(42,38,43,45) 30.0405 -DE/DX = 0.0 ! ! D167 D(38,42,44,45) -24.2137 -DE/DX = 0.0 ! ! D168 D(38,42,44,46) -145.1637 -DE/DX = 0.0 ! ! D169 D(38,42,44,47) 96.813 -DE/DX = 0.0 ! ! D170 D(38,43,45,44) -48.1772 -DE/DX = 0.0 ! ! D171 D(38,43,45,48) 73.1565 -DE/DX = 0.0 ! ! D172 D(38,43,45,49) -168.2742 -DE/DX = 0.0 ! ! D173 D(42,44,45,43) 48.0073 -DE/DX = 0.0 ! ! D174 D(42,44,45,48) -72.6214 -DE/DX = 0.0 ! ! D175 D(42,44,45,49) 165.3392 -DE/DX = 0.0 ! ! D176 D(46,44,45,43) 166.5365 -DE/DX = 0.0 ! ! D177 D(46,44,45,48) 45.9078 -DE/DX = 0.0 ! ! D178 D(46,44,45,49) -76.1317 -DE/DX = 0.0 ! ! D179 D(47,44,45,43) -72.4073 -DE/DX = 0.0 ! ! D180 D(47,44,45,48) 166.9639 -DE/DX = 0.0 ! ! D181 D(47,44,45,49) 44.9245 -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 6 0 0.198278 -0.770243 1.443512 2 6 0 0.905171 0.557428 0.958335 3 1 0 0.489276 -1.565641 0.755709 4 1 0 0.624388 -1.029885 2.416503 5 6 0 -0.028991 1.654081 0.281526 6 6 0 -0.908681 1.073592 -0.850243 7 6 0 -2.426050 1.316522 -0.982811 8 6 0 -1.297574 -0.702491 1.533991 9 6 0 -0.822896 2.384254 1.385330 10 6 0 2.935927 1.492074 -0.322663 11 8 0 -0.336503 0.511385 -1.777178 12 6 0 -2.160021 -1.114207 0.594324 13 1 0 -2.532166 1.777249 -1.971521 14 6 0 -3.356037 0.053796 -0.983337 15 6 0 -2.722466 -1.122000 -1.766705 16 6 0 2.016790 2.317366 -1.219901 17 6 0 0.818077 2.785206 -0.402349 18 1 0 1.695050 1.732162 -2.084985 19 1 0 2.561093 3.190545 -1.598424 20 1 0 0.143171 3.400937 -1.009636 21 1 0 1.185751 3.439940 0.397948 22 6 0 -1.828885 -1.835915 -0.705264 23 1 0 -4.314442 0.368838 -1.413358 24 6 0 -4.639613 -1.696490 0.385849 25 1 0 -3.503945 -1.785159 -2.145664 26 1 0 -2.137275 -0.775471 -2.617678 27 1 0 -0.770929 -1.776958 -0.958050 28 1 0 -2.084145 -2.899034 -0.618328 29 6 0 -3.577057 -0.570152 0.442407 30 6 0 -4.052485 0.427010 1.504223 31 1 0 -4.783161 -2.117224 1.386337 32 1 0 -5.602135 -1.295545 0.048803 33 1 0 -4.369840 -2.519312 -0.278044 34 1 0 -3.407600 1.298755 1.604593 35 1 0 -5.056016 0.786381 1.252279 36 1 0 -4.112040 -0.054363 2.486232 37 1 0 -2.785166 2.041550 -0.253405 38 6 0 2.246703 0.220975 0.211135 39 1 0 1.254092 1.082476 1.857471 40 1 0 3.228175 2.104265 0.540751 41 1 0 3.855653 1.211652 -0.842862 42 16 0 2.078550 -1.020663 -1.208711 43 16 0 3.381121 -0.573899 1.473348 44 6 0 3.335709 -2.243010 -0.642893 45 6 0 4.343470 -1.547125 0.261873 46 1 0 3.818357 -2.653476 -1.535248 47 1 0 2.837482 -3.054368 -0.105646 48 1 0 5.009215 -0.893841 -0.308367 49 1 0 4.948816 -2.265154 0.822555 50 1 0 -1.698924 -0.172311 2.393608 51 1 0 -1.528693 1.743545 1.903710 52 1 0 -1.374078 3.233289 0.968899 53 1 0 -0.128889 2.784037 2.131002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4297047 0.1744521 0.1603957 ********************************************************************** 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 -- -88.87337 -88.86710 -19.13301 -10.27201 -10.25360 Alpha occ. eigenvalues -- -10.22120 -10.21514 -10.20943 -10.20877 -10.19583 Alpha occ. eigenvalues -- -10.19300 -10.18720 -10.18506 -10.18352 -10.18229 Alpha occ. eigenvalues -- -10.17883 -10.17452 -10.17448 -10.17441 -10.17092 Alpha occ. eigenvalues -- -10.17074 -10.17062 -10.16992 -7.93471 -7.92691 Alpha occ. eigenvalues -- -5.89973 -5.89640 -5.89214 -5.88922 -5.88856 Alpha occ. eigenvalues -- -5.88147 -1.03535 -0.86230 -0.85563 -0.82406 Alpha occ. eigenvalues -- -0.78434 -0.77704 -0.75654 -0.75081 -0.72644 Alpha occ. eigenvalues -- -0.72441 -0.69799 -0.67499 -0.66856 -0.65395 Alpha occ. eigenvalues -- -0.64280 -0.61493 -0.59461 -0.58505 -0.58330 Alpha occ. eigenvalues -- -0.55149 -0.53215 -0.49894 -0.49367 -0.47799 Alpha occ. eigenvalues -- -0.47301 -0.47014 -0.46867 -0.45669 -0.45109 Alpha occ. eigenvalues -- -0.44719 -0.43645 -0.43228 -0.42731 -0.41532 Alpha occ. eigenvalues -- -0.41246 -0.40582 -0.39956 -0.38992 -0.38834 Alpha occ. eigenvalues -- -0.38520 -0.38094 -0.37519 -0.37159 -0.36702 Alpha occ. eigenvalues -- -0.36123 -0.35381 -0.35328 -0.35226 -0.34572 Alpha occ. eigenvalues -- -0.33905 -0.33345 -0.32825 -0.32604 -0.32004 Alpha occ. eigenvalues -- -0.31610 -0.30796 -0.30257 -0.30148 -0.28795 Alpha occ. eigenvalues -- -0.28450 -0.23608 -0.23337 -0.22317 -0.21919 Alpha virt. eigenvalues -- -0.01733 0.00497 0.02096 0.04202 0.07088 Alpha virt. eigenvalues -- 0.07990 0.08195 0.09507 0.10272 0.10880 Alpha virt. eigenvalues -- 0.11743 0.11936 0.12422 0.12706 0.13366 Alpha virt. eigenvalues -- 0.13723 0.14076 0.14639 0.15159 0.15315 Alpha virt. eigenvalues -- 0.16384 0.16566 0.16837 0.17516 0.17790 Alpha virt. eigenvalues -- 0.18055 0.18526 0.18912 0.19061 0.19467 Alpha virt. eigenvalues -- 0.20133 0.20481 0.20816 0.21448 0.21720 Alpha virt. eigenvalues -- 0.22366 0.22677 0.22845 0.23226 0.23637 Alpha virt. eigenvalues -- 0.23906 0.24480 0.24734 0.25209 0.26210 Alpha virt. eigenvalues -- 0.26662 0.27623 0.28120 0.28756 0.29761 Alpha virt. eigenvalues -- 0.30337 0.31607 0.32815 0.33491 0.34646 Alpha virt. eigenvalues -- 0.35525 0.36797 0.38106 0.38829 0.40315 Alpha virt. eigenvalues -- 0.41189 0.42017 0.43086 0.45731 0.46651 Alpha virt. eigenvalues -- 0.47205 0.48473 0.50451 0.51001 0.51718 Alpha virt. eigenvalues -- 0.51787 0.52498 0.53647 0.54484 0.55137 Alpha virt. eigenvalues -- 0.56128 0.56586 0.56869 0.57989 0.58137 Alpha virt. eigenvalues -- 0.58725 0.59719 0.59959 0.60767 0.61054 Alpha virt. eigenvalues -- 0.62599 0.63026 0.64022 0.64531 0.64879 Alpha virt. eigenvalues -- 0.65461 0.66102 0.66982 0.67366 0.68130 Alpha virt. eigenvalues -- 0.68493 0.69866 0.70245 0.71128 0.72662 Alpha virt. eigenvalues -- 0.72946 0.73253 0.74419 0.74883 0.75109 Alpha virt. eigenvalues -- 0.76804 0.77645 0.78742 0.79757 0.80773 Alpha virt. eigenvalues -- 0.81341 0.81913 0.82666 0.82817 0.83329 Alpha virt. eigenvalues -- 0.83740 0.84497 0.84937 0.85497 0.85942 Alpha virt. eigenvalues -- 0.86251 0.86775 0.86964 0.87331 0.88040 Alpha virt. eigenvalues -- 0.88329 0.88992 0.89182 0.89622 0.90487 Alpha virt. eigenvalues -- 0.90515 0.90825 0.91330 0.91900 0.92729 Alpha virt. eigenvalues -- 0.93288 0.93438 0.93535 0.94337 0.95057 Alpha virt. eigenvalues -- 0.95438 0.96067 0.96656 0.97308 0.97774 Alpha virt. eigenvalues -- 0.98262 0.98745 0.99742 1.00095 1.00999 Alpha virt. eigenvalues -- 1.01723 1.02536 1.03049 1.04101 1.06070 Alpha virt. eigenvalues -- 1.07047 1.07975 1.08579 1.09310 1.10869 Alpha virt. eigenvalues -- 1.11845 1.12558 1.13426 1.14796 1.17107 Alpha virt. eigenvalues -- 1.17754 1.19814 1.20271 1.23776 1.25049 Alpha virt. eigenvalues -- 1.27951 1.28869 1.29407 1.31081 1.32168 Alpha virt. eigenvalues -- 1.35362 1.36669 1.39004 1.41175 1.42227 Alpha virt. eigenvalues -- 1.43219 1.43434 1.44834 1.45854 1.48546 Alpha virt. eigenvalues -- 1.49212 1.50398 1.50958 1.51788 1.54235 Alpha virt. eigenvalues -- 1.56170 1.56764 1.57588 1.59664 1.61219 Alpha virt. eigenvalues -- 1.62659 1.63759 1.65325 1.66678 1.67468 Alpha virt. eigenvalues -- 1.69494 1.70499 1.71530 1.72386 1.73020 Alpha virt. eigenvalues -- 1.74171 1.74691 1.76341 1.76678 1.77919 Alpha virt. eigenvalues -- 1.79044 1.80053 1.80718 1.81523 1.82436 Alpha virt. eigenvalues -- 1.82915 1.84595 1.85232 1.85739 1.86502 Alpha virt. eigenvalues -- 1.87319 1.87718 1.89275 1.89314 1.90404 Alpha virt. eigenvalues -- 1.90761 1.91291 1.92327 1.93706 1.95117 Alpha virt. eigenvalues -- 1.95659 1.96206 1.96407 1.97292 1.98438 Alpha virt. eigenvalues -- 1.99470 2.00144 2.01283 2.02146 2.02917 Alpha virt. eigenvalues -- 2.04414 2.05225 2.05691 2.05910 2.06449 Alpha virt. eigenvalues -- 2.06802 2.06995 2.08048 2.09041 2.09680 Alpha virt. eigenvalues -- 2.11000 2.11987 2.12339 2.12970 2.13840 Alpha virt. eigenvalues -- 2.14096 2.14976 2.15233 2.15532 2.15921 Alpha virt. eigenvalues -- 2.17907 2.18214 2.19334 2.19632 2.20498 Alpha virt. eigenvalues -- 2.21387 2.22629 2.23276 2.24678 2.25874 Alpha virt. eigenvalues -- 2.26601 2.27967 2.28003 2.30317 2.31198 Alpha virt. eigenvalues -- 2.31738 2.31777 2.32290 2.33793 2.34474 Alpha virt. eigenvalues -- 2.36400 2.37156 2.38421 2.39363 2.39738 Alpha virt. eigenvalues -- 2.40622 2.40708 2.42674 2.43501 2.45185 Alpha virt. eigenvalues -- 2.45729 2.45941 2.47323 2.48328 2.49209 Alpha virt. eigenvalues -- 2.49518 2.49824 2.51133 2.51613 2.53568 Alpha virt. eigenvalues -- 2.54038 2.55390 2.56223 2.58705 2.59551 Alpha virt. eigenvalues -- 2.59982 2.61556 2.61784 2.62225 2.63903 Alpha virt. eigenvalues -- 2.65284 2.65418 2.66943 2.66994 2.67816 Alpha virt. eigenvalues -- 2.69270 2.69443 2.70205 2.71558 2.72278 Alpha virt. eigenvalues -- 2.73401 2.74157 2.74566 2.76099 2.76571 Alpha virt. eigenvalues -- 2.77249 2.78332 2.80074 2.80529 2.80948 Alpha virt. eigenvalues -- 2.82338 2.82681 2.83404 2.84247 2.85216 Alpha virt. eigenvalues -- 2.86429 2.86620 2.88391 2.88763 2.89384 Alpha virt. eigenvalues -- 2.89862 2.90979 2.91614 2.93320 2.94258 Alpha virt. eigenvalues -- 2.95829 2.97855 2.98563 2.99797 3.02404 Alpha virt. eigenvalues -- 3.03449 3.05960 3.09340 3.12142 3.13924 Alpha virt. eigenvalues -- 3.21108 3.22940 3.24880 3.26539 3.26692 Alpha virt. eigenvalues -- 3.28501 3.31918 3.32709 3.33411 3.35222 Alpha virt. eigenvalues -- 3.36369 3.38248 3.40055 3.43825 3.44265 Alpha virt. eigenvalues -- 3.44457 3.45255 3.45917 3.46701 3.47134 Alpha virt. eigenvalues -- 3.48060 3.49120 3.49739 3.50845 3.51968 Alpha virt. eigenvalues -- 3.52589 3.54596 3.55775 3.58025 3.59023 Alpha virt. eigenvalues -- 3.93286 4.00933 4.13834 4.25093 4.26784 Alpha virt. eigenvalues -- 4.36603 4.37611 4.42443 4.43690 4.49172 Alpha virt. eigenvalues -- 4.50677 4.57039 4.58627 4.62441 4.64138 Alpha virt. eigenvalues -- 4.66698 4.67398 4.76626 4.78364 4.85210 Alpha virt. eigenvalues -- 4.87948 4.88688 4.96187 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.208044 2 C -0.037208 3 H 0.121799 4 H 0.109667 5 C -0.029364 6 C 0.441549 7 C -0.235064 8 C -0.176421 9 C -0.329864 10 C -0.148408 11 O -0.484968 12 C 0.117358 13 H 0.127161 14 C -0.067859 15 C -0.195509 16 C -0.186503 17 C -0.182496 18 H 0.125116 19 H 0.095523 20 H 0.099510 21 H 0.100820 22 C -0.243497 23 H 0.086602 24 C -0.314757 25 H 0.093740 26 H 0.111646 27 H 0.138202 28 H 0.102260 29 C 0.016016 30 C -0.330691 31 H 0.104273 32 H 0.101820 33 H 0.107438 34 H 0.103023 35 H 0.101745 36 H 0.106592 37 H 0.106153 38 C -0.283413 39 H 0.114668 40 H 0.105684 41 H 0.105271 42 S 0.098983 43 S 0.068666 44 C -0.344079 45 C -0.330089 46 H 0.148382 47 H 0.148404 48 H 0.152779 49 H 0.153834 50 H 0.087456 51 H 0.110158 52 H 0.107992 53 H 0.107945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023422 2 C 0.077460 5 C -0.029364 6 C 0.441549 7 C -0.001750 8 C -0.088965 9 C -0.003770 10 C 0.062546 11 O -0.484968 12 C 0.117358 14 C 0.018743 15 C 0.009876 16 C 0.034136 17 C 0.017834 22 C -0.003035 24 C -0.001226 29 C 0.016016 30 C -0.019331 38 C -0.283413 42 S 0.098983 43 S 0.068666 44 C -0.047293 45 C -0.023476 Electronic spatial extent (au): = 7664.9636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6623 Y= 1.2586 Z= 1.2753 Tot= 1.9103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.7992 YY= -145.7122 ZZ= -162.8045 XY= -7.0646 XZ= -2.0616 YZ= 1.4366 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9728 YY= 4.0598 ZZ= -13.0326 XY= -7.0646 XZ= -2.0616 YZ= 1.4366 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.7826 YYY= -1.1587 ZZZ= 2.1358 XYY= 22.8209 XXY= -28.8084 XXZ= -25.5956 XZZ= -11.9726 YZZ= 4.4414 YYZ= -10.4611 XYZ= 2.0323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6520.9239 YYYY= -2155.0432 ZZZZ= -1461.1932 XXXY= -186.0808 XXXZ= -43.1666 YYYX= -56.2448 YYYZ= 3.2759 ZZZX= -9.6250 ZZZY= 3.0598 XXYY= -1413.3635 XXZZ= -1413.8707 YYZZ= -602.0194 XXYZ= -6.7702 YYXZ= 5.7078 ZZXY= -8.6602 N-N= 2.569980964802D+03 E-N=-9.015532748220D+03 KE= 1.640898796944D+03 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\13-M ar-2014\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR EmpiricalDispersion=GD3\\Title\\0,1\C,6.2280383286,-3.0089006047,3 .9302797884\C,6.2798119196,-4.0741109817,2.763896381\H,6.8837498056,-3 .3641025392,4.726699659\H,6.6740857939,-2.0860716167,3.5493281379\C,4. 9865389619,-4.9818081936,2.571780042\C,4.5264880001,-5.6526208124,3.88 7107438\C,3.0733360552,-5.6455760773,4.4041147127\C,4.8618615967,-2.73 37512566,4.4854409179\C,3.8913046071,-4.1494524457,1.8721619207\C,7.72 92005067,-5.9020850174,1.6701538018\O,5.339020802,-6.3577265096,4.4747 217381\C,4.3305337423,-3.2988749869,5.5784298052\H,2.8215345598,-6.708 5416745,4.4923066489\C,2.8190036883,-5.0141336811,5.8168949702\C,3.957 0643473,-5.3571548164,6.809229401\C,6.5839390851,-6.9056805742,1.78027 51328\C,5.262574088,-6.1709085222,1.5846126334\H,6.6084470274,-7.41438 4533,2.7472140495\H,6.6917235714,-7.6718669492,1.0035336427\H,4.414518 9095,-6.8648501377,1.6362635095\H,5.2507643283,-5.7550542169,0.5691019 539\C,5.0204769,-4.2444031109,6.5528012065\H,1.8459249733,-5.387527982 ,6.1580736085\C,2.3997908686,-2.8957560679,7.203428256\H,3.5825646195, -5.3263720652,7.8353394354\H,4.3648709446,-6.3517224155,6.6325476121\H ,5.9480879846,-4.6523669761,6.1531125681\H,5.2712416777,-3.7108954712, 7.4776918819\C,2.8310141828,-3.4422688559,5.8191482023\C,1.9001453942, -2.7995365334,4.7856127277\H,2.4107301059,-1.8011385688,7.1863250416\H ,1.3792137321,-3.2178229464,7.4390120538\H,3.0478161568,-3.2153721698, 8.0210318597\H,2.073040775,-3.1450734222,3.7674769818\H,0.8575049931,- 3.0219985309,5.0368283955\H,2.0142841074,-1.7102371367,4.7883805903\H, 2.3867825461,-5.214989296,3.6761702296\C,7.6649362245,-4.8175137168,2. 7634226175\H,6.3050002843,-3.5148757375,1.8191808794\H,7.6662981002,-5 .4011563465,0.695072553\H,8.7018043067,-6.3994294249,1.7129388917\S,8. 1529105306,-5.5949633389,4.4197306302\S,8.968842234,-3.5260416419,2.38 41593688\C,9.7963523192,-4.7861481547,4.6188475582\C,10.3298340271,-4. 3855352768,3.2501447552\H,10.4585811558,-5.5062447663,5.1094012287\H,9 .6932133924,-3.9068523611,5.2602267639\H,10.6554460447,-5.257361395,2. 6765025403\H,11.1648603076,-3.6835661259,3.3298006927\H,4.2193457127,- 2.1022832261,3.8775457152\H,3.5270659832,-3.3237708092,2.4746206395\H, 3.037483168,-4.7797846054,1.6043062378\H,4.2883365225,-3.7310753766,0. 9422019925\\Version=ES64L-G09RevD.01\State=1-A\HF=-1651.8843432\RMSD=3 .490e-09\RMSF=6.319e-06\Dipole=-0.4827063,0.2995856,-0.4920536\Quadrup ole=10.3077383,-8.3382231,-1.9695152,-0.0588549,1.8045839,3.4262905\PG =C01 [X(C20H30O1S2)]\\@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 7 hours 29 minutes 28.1 seconds. File lengths (MBytes): RWF= 225 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 14:30:23 2014. 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. C,0,6.2280383286,-3.0089006047,3.9302797884 C,0,6.2798119196,-4.0741109817,2.763896381 H,0,6.8837498056,-3.3641025392,4.726699659 H,0,6.6740857939,-2.0860716167,3.5493281379 C,0,4.9865389619,-4.9818081936,2.571780042 C,0,4.5264880001,-5.6526208124,3.887107438 C,0,3.0733360552,-5.6455760773,4.4041147127 C,0,4.8618615967,-2.7337512566,4.4854409179 C,0,3.8913046071,-4.1494524457,1.8721619207 C,0,7.7292005067,-5.9020850174,1.6701538018 O,0,5.339020802,-6.3577265096,4.4747217381 C,0,4.3305337423,-3.2988749869,5.5784298052 H,0,2.8215345598,-6.7085416745,4.4923066489 C,0,2.8190036883,-5.0141336811,5.8168949702 C,0,3.9570643473,-5.3571548164,6.809229401 C,0,6.5839390851,-6.9056805742,1.7802751328 C,0,5.262574088,-6.1709085222,1.5846126334 H,0,6.6084470274,-7.414384533,2.7472140495 H,0,6.6917235714,-7.6718669492,1.0035336427 H,0,4.4145189095,-6.8648501377,1.6362635095 H,0,5.2507643283,-5.7550542169,0.5691019539 C,0,5.0204769,-4.2444031109,6.5528012065 H,0,1.8459249733,-5.387527982,6.1580736085 C,0,2.3997908686,-2.8957560679,7.203428256 H,0,3.5825646195,-5.3263720652,7.8353394354 H,0,4.3648709446,-6.3517224155,6.6325476121 H,0,5.9480879846,-4.6523669761,6.1531125681 H,0,5.2712416777,-3.7108954712,7.4776918819 C,0,2.8310141828,-3.4422688559,5.8191482023 C,0,1.9001453942,-2.7995365334,4.7856127277 H,0,2.4107301059,-1.8011385688,7.1863250416 H,0,1.3792137321,-3.2178229464,7.4390120538 H,0,3.0478161568,-3.2153721698,8.0210318597 H,0,2.073040775,-3.1450734222,3.7674769818 H,0,0.8575049931,-3.0219985309,5.0368283955 H,0,2.0142841074,-1.7102371367,4.7883805903 H,0,2.3867825461,-5.214989296,3.6761702296 C,0,7.6649362245,-4.8175137168,2.7634226175 H,0,6.3050002843,-3.5148757375,1.8191808794 H,0,7.6662981002,-5.4011563465,0.695072553 H,0,8.7018043067,-6.3994294249,1.7129388917 S,0,8.1529105306,-5.5949633389,4.4197306302 S,0,8.968842234,-3.5260416419,2.3841593688 C,0,9.7963523192,-4.7861481547,4.6188475582 C,0,10.3298340271,-4.3855352768,3.2501447552 H,0,10.4585811558,-5.5062447663,5.1094012287 H,0,9.6932133924,-3.9068523611,5.2602267639 H,0,10.6554460447,-5.257361395,2.6765025403 H,0,11.1648603076,-3.6835661259,3.3298006927 H,0,4.2193457127,-2.1022832261,3.8775457152 H,0,3.5270659832,-3.3237708092,2.4746206395 H,0,3.037483168,-4.7797846054,1.6043062378 H,0,4.2883365225,-3.7310753766,0.9422019925 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5804 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0911 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0935 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5001 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5917 calculate D2E/DX2 analytically ! ! R6 R(2,38) 1.572 calculate D2E/DX2 analytically ! ! R7 R(2,39) 1.0981 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.5465 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.5433 calculate D2E/DX2 analytically ! ! R10 R(5,17) 1.5699 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.5424 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.2258 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0959 calculate D2E/DX2 analytically ! ! R14 R(7,14) 1.5682 calculate D2E/DX2 analytically ! ! R15 R(7,37) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(8,12) 1.3403 calculate D2E/DX2 analytically ! ! R17 R(8,50) 1.0868 calculate D2E/DX2 analytically ! ! R18 R(9,51) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(9,52) 1.0946 calculate D2E/DX2 analytically ! ! R20 R(9,53) 1.0943 calculate D2E/DX2 analytically ! ! R21 R(10,16) 1.5267 calculate D2E/DX2 analytically ! ! R22 R(10,38) 1.5413 calculate D2E/DX2 analytically ! ! R23 R(10,40) 1.098 calculate D2E/DX2 analytically ! ! R24 R(10,41) 1.0932 calculate D2E/DX2 analytically ! ! R25 R(12,22) 1.523 calculate D2E/DX2 analytically ! ! R26 R(12,29) 1.5255 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.5484 calculate D2E/DX2 analytically ! ! R28 R(14,23) 1.0967 calculate D2E/DX2 analytically ! ! R29 R(14,29) 1.5719 calculate D2E/DX2 analytically ! ! R30 R(15,22) 1.5604 calculate D2E/DX2 analytically ! ! R31 R(15,25) 1.0927 calculate D2E/DX2 analytically ! ! R32 R(15,26) 1.0894 calculate D2E/DX2 analytically ! ! R33 R(16,17) 1.5245 calculate D2E/DX2 analytically ! ! R34 R(16,18) 1.0929 calculate D2E/DX2 analytically ! ! R35 R(16,19) 1.0964 calculate D2E/DX2 analytically ! ! R36 R(17,20) 1.097 calculate D2E/DX2 analytically ! ! R37 R(17,21) 1.0974 calculate D2E/DX2 analytically ! ! R38 R(22,27) 1.0893 calculate D2E/DX2 analytically ! ! R39 R(22,28) 1.0968 calculate D2E/DX2 analytically ! ! R40 R(24,29) 1.5495 calculate D2E/DX2 analytically ! ! R41 R(24,31) 1.0948 calculate D2E/DX2 analytically ! ! R42 R(24,32) 1.0958 calculate D2E/DX2 analytically ! ! R43 R(24,33) 1.0911 calculate D2E/DX2 analytically ! ! R44 R(29,30) 1.5323 calculate D2E/DX2 analytically ! ! R45 R(30,34) 1.089 calculate D2E/DX2 analytically ! ! R46 R(30,35) 1.0953 calculate D2E/DX2 analytically ! ! R47 R(30,36) 1.0953 calculate D2E/DX2 analytically ! ! R48 R(38,42) 1.8936 calculate D2E/DX2 analytically ! ! R49 R(38,43) 1.874 calculate D2E/DX2 analytically ! ! R50 R(42,44) 1.8425 calculate D2E/DX2 analytically ! ! R51 R(43,45) 1.8278 calculate D2E/DX2 analytically ! ! R52 R(44,45) 1.5226 calculate D2E/DX2 analytically ! ! R53 R(44,46) 1.0944 calculate D2E/DX2 analytically ! ! R54 R(44,47) 1.0932 calculate D2E/DX2 analytically ! ! R55 R(45,48) 1.0932 calculate D2E/DX2 analytically ! ! R56 R(45,49) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.4336 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.3576 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 115.2506 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 106.4932 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 109.6881 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 110.2203 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 116.5405 calculate D2E/DX2 analytically ! ! A8 A(1,2,38) 110.3539 calculate D2E/DX2 analytically ! ! A9 A(1,2,39) 107.003 calculate D2E/DX2 analytically ! ! A10 A(5,2,38) 116.5009 calculate D2E/DX2 analytically ! ! A11 A(5,2,39) 101.8426 calculate D2E/DX2 analytically ! ! A12 A(38,2,39) 102.7303 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 112.7316 calculate D2E/DX2 analytically ! ! A14 A(2,5,9) 108.8911 calculate D2E/DX2 analytically ! ! A15 A(2,5,17) 111.4064 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 114.1034 calculate D2E/DX2 analytically ! ! A17 A(6,5,17) 104.985 calculate D2E/DX2 analytically ! ! A18 A(9,5,17) 104.3729 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 124.2891 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 117.3883 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 117.8031 calculate D2E/DX2 analytically ! ! A22 A(6,7,13) 103.828 calculate D2E/DX2 analytically ! ! A23 A(6,7,14) 117.1681 calculate D2E/DX2 analytically ! ! A24 A(6,7,37) 111.8138 calculate D2E/DX2 analytically ! ! A25 A(13,7,14) 106.3065 calculate D2E/DX2 analytically ! ! A26 A(13,7,37) 106.9987 calculate D2E/DX2 analytically ! ! A27 A(14,7,37) 109.9156 calculate D2E/DX2 analytically ! ! A28 A(1,8,12) 125.8385 calculate D2E/DX2 analytically ! ! A29 A(1,8,50) 115.9756 calculate D2E/DX2 analytically ! ! A30 A(12,8,50) 117.825 calculate D2E/DX2 analytically ! ! A31 A(5,9,51) 113.3862 calculate D2E/DX2 analytically ! ! A32 A(5,9,52) 110.7275 calculate D2E/DX2 analytically ! ! A33 A(5,9,53) 109.5094 calculate D2E/DX2 analytically ! ! A34 A(51,9,52) 108.1937 calculate D2E/DX2 analytically ! ! A35 A(51,9,53) 107.6201 calculate D2E/DX2 analytically ! ! A36 A(52,9,53) 107.171 calculate D2E/DX2 analytically ! ! A37 A(16,10,38) 112.3406 calculate D2E/DX2 analytically ! ! A38 A(16,10,40) 108.7212 calculate D2E/DX2 analytically ! ! A39 A(16,10,41) 111.4381 calculate D2E/DX2 analytically ! ! A40 A(38,10,40) 107.8472 calculate D2E/DX2 analytically ! ! A41 A(38,10,41) 109.2357 calculate D2E/DX2 analytically ! ! A42 A(40,10,41) 107.0535 calculate D2E/DX2 analytically ! ! A43 A(8,12,22) 127.1519 calculate D2E/DX2 analytically ! ! A44 A(8,12,29) 123.9185 calculate D2E/DX2 analytically ! ! A45 A(22,12,29) 106.6187 calculate D2E/DX2 analytically ! ! A46 A(7,14,15) 111.6508 calculate D2E/DX2 analytically ! ! A47 A(7,14,23) 106.6827 calculate D2E/DX2 analytically ! ! A48 A(7,14,29) 113.7462 calculate D2E/DX2 analytically ! ! A49 A(15,14,23) 112.1694 calculate D2E/DX2 analytically ! ! A50 A(15,14,29) 102.4149 calculate D2E/DX2 analytically ! ! A51 A(23,14,29) 110.2917 calculate D2E/DX2 analytically ! ! A52 A(14,15,22) 103.7449 calculate D2E/DX2 analytically ! ! A53 A(14,15,25) 110.1001 calculate D2E/DX2 analytically ! ! A54 A(14,15,26) 111.9292 calculate D2E/DX2 analytically ! ! A55 A(22,15,25) 111.5792 calculate D2E/DX2 analytically ! ! A56 A(22,15,26) 111.6722 calculate D2E/DX2 analytically ! ! A57 A(25,15,26) 107.8373 calculate D2E/DX2 analytically ! ! A58 A(10,16,17) 108.9106 calculate D2E/DX2 analytically ! ! A59 A(10,16,18) 110.6693 calculate D2E/DX2 analytically ! ! A60 A(10,16,19) 109.5444 calculate D2E/DX2 analytically ! ! A61 A(17,16,18) 110.9367 calculate D2E/DX2 analytically ! ! A62 A(17,16,19) 109.3359 calculate D2E/DX2 analytically ! ! A63 A(18,16,19) 107.418 calculate D2E/DX2 analytically ! ! A64 A(5,17,16) 115.8966 calculate D2E/DX2 analytically ! ! A65 A(5,17,20) 108.2763 calculate D2E/DX2 analytically ! ! A66 A(5,17,21) 107.0351 calculate D2E/DX2 analytically ! ! A67 A(16,17,20) 111.0461 calculate D2E/DX2 analytically ! ! A68 A(16,17,21) 108.103 calculate D2E/DX2 analytically ! ! A69 A(20,17,21) 105.9595 calculate D2E/DX2 analytically ! ! A70 A(12,22,15) 103.8358 calculate D2E/DX2 analytically ! ! A71 A(12,22,27) 112.5529 calculate D2E/DX2 analytically ! ! A72 A(12,22,28) 109.9435 calculate D2E/DX2 analytically ! ! A73 A(15,22,27) 111.935 calculate D2E/DX2 analytically ! ! A74 A(15,22,28) 111.3535 calculate D2E/DX2 analytically ! ! A75 A(27,22,28) 107.2706 calculate D2E/DX2 analytically ! ! A76 A(29,24,31) 109.628 calculate D2E/DX2 analytically ! ! A77 A(29,24,32) 110.3405 calculate D2E/DX2 analytically ! ! A78 A(29,24,33) 113.6301 calculate D2E/DX2 analytically ! ! A79 A(31,24,32) 107.8497 calculate D2E/DX2 analytically ! ! A80 A(31,24,33) 107.3761 calculate D2E/DX2 analytically ! ! A81 A(32,24,33) 107.8149 calculate D2E/DX2 analytically ! ! A82 A(12,29,14) 95.813 calculate D2E/DX2 analytically ! ! A83 A(12,29,24) 112.4198 calculate D2E/DX2 analytically ! ! A84 A(12,29,30) 116.8278 calculate D2E/DX2 analytically ! ! A85 A(14,29,24) 110.6007 calculate D2E/DX2 analytically ! ! A86 A(14,29,30) 114.4467 calculate D2E/DX2 analytically ! ! A87 A(24,29,30) 106.5937 calculate D2E/DX2 analytically ! ! A88 A(29,30,34) 113.6459 calculate D2E/DX2 analytically ! ! A89 A(29,30,35) 109.7795 calculate D2E/DX2 analytically ! ! A90 A(29,30,36) 110.62 calculate D2E/DX2 analytically ! ! A91 A(34,30,35) 107.525 calculate D2E/DX2 analytically ! ! A92 A(34,30,36) 107.5411 calculate D2E/DX2 analytically ! ! A93 A(35,30,36) 107.4948 calculate D2E/DX2 analytically ! ! A94 A(2,38,10) 111.698 calculate D2E/DX2 analytically ! ! A95 A(2,38,42) 114.8942 calculate D2E/DX2 analytically ! ! A96 A(2,38,43) 106.6922 calculate D2E/DX2 analytically ! ! A97 A(10,38,42) 108.7094 calculate D2E/DX2 analytically ! ! A98 A(10,38,43) 108.2021 calculate D2E/DX2 analytically ! ! A99 A(42,38,43) 106.2992 calculate D2E/DX2 analytically ! ! A100 A(38,42,44) 98.2881 calculate D2E/DX2 analytically ! ! A101 A(38,43,45) 95.6319 calculate D2E/DX2 analytically ! ! A102 A(42,44,45) 109.3216 calculate D2E/DX2 analytically ! ! A103 A(42,44,46) 107.4177 calculate D2E/DX2 analytically ! ! A104 A(42,44,47) 109.4101 calculate D2E/DX2 analytically ! ! A105 A(45,44,46) 111.3478 calculate D2E/DX2 analytically ! ! A106 A(45,44,47) 110.4142 calculate D2E/DX2 analytically ! ! A107 A(46,44,47) 108.8645 calculate D2E/DX2 analytically ! ! A108 A(43,45,44) 106.7812 calculate D2E/DX2 analytically ! ! A109 A(43,45,48) 110.375 calculate D2E/DX2 analytically ! ! A110 A(43,45,49) 107.5276 calculate D2E/DX2 analytically ! ! A111 A(44,45,48) 111.4818 calculate D2E/DX2 analytically ! ! A112 A(44,45,49) 111.7692 calculate D2E/DX2 analytically ! ! A113 A(48,45,49) 108.8222 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 107.5167 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,38) -28.3138 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,39) -139.3662 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -138.2833 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,38) 85.8862 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,39) -25.1661 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,5) -15.0672 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,38) -150.8976 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,39) 98.05 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,12) 96.3334 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,50) -76.5836 calculate D2E/DX2 analytically ! ! D12 D(3,1,8,12) -25.0378 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,50) 162.0452 calculate D2E/DX2 analytically ! ! D14 D(4,1,8,12) -141.9824 calculate D2E/DX2 analytically ! ! D15 D(4,1,8,50) 45.1006 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,6) -51.1366 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,9) 76.5507 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,17) -168.8698 calculate D2E/DX2 analytically ! ! D19 D(38,2,5,6) 81.9787 calculate D2E/DX2 analytically ! ! D20 D(38,2,5,9) -150.3339 calculate D2E/DX2 analytically ! ! D21 D(38,2,5,17) -35.7544 calculate D2E/DX2 analytically ! ! D22 D(39,2,5,6) -167.158 calculate D2E/DX2 analytically ! ! D23 D(39,2,5,9) -39.4707 calculate D2E/DX2 analytically ! ! D24 D(39,2,5,17) 75.1089 calculate D2E/DX2 analytically ! ! D25 D(1,2,38,10) 177.8437 calculate D2E/DX2 analytically ! ! D26 D(1,2,38,42) 53.4244 calculate D2E/DX2 analytically ! ! D27 D(1,2,38,43) -64.1027 calculate D2E/DX2 analytically ! ! D28 D(5,2,38,10) 41.994 calculate D2E/DX2 analytically ! ! D29 D(5,2,38,42) -82.4252 calculate D2E/DX2 analytically ! ! D30 D(5,2,38,43) 160.0477 calculate D2E/DX2 analytically ! ! D31 D(39,2,38,10) -68.3551 calculate D2E/DX2 analytically ! ! D32 D(39,2,38,42) 167.2257 calculate D2E/DX2 analytically ! ! D33 D(39,2,38,43) 49.6986 calculate D2E/DX2 analytically ! ! D34 D(2,5,6,7) 131.4822 calculate D2E/DX2 analytically ! ! D35 D(2,5,6,11) -56.9885 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,7) 6.592 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,11) 178.1214 calculate D2E/DX2 analytically ! ! D38 D(17,5,6,7) -107.0655 calculate D2E/DX2 analytically ! ! D39 D(17,5,6,11) 64.4638 calculate D2E/DX2 analytically ! ! D40 D(2,5,9,51) -65.7456 calculate D2E/DX2 analytically ! ! D41 D(2,5,9,52) 172.4267 calculate D2E/DX2 analytically ! ! D42 D(2,5,9,53) 54.4601 calculate D2E/DX2 analytically ! ! D43 D(6,5,9,51) 61.1618 calculate D2E/DX2 analytically ! ! D44 D(6,5,9,52) -60.666 calculate D2E/DX2 analytically ! ! D45 D(6,5,9,53) -178.6325 calculate D2E/DX2 analytically ! ! D46 D(17,5,9,51) 175.1821 calculate D2E/DX2 analytically ! ! D47 D(17,5,9,52) 53.3544 calculate D2E/DX2 analytically ! ! D48 D(17,5,9,53) -64.6122 calculate D2E/DX2 analytically ! ! D49 D(2,5,17,16) 43.8201 calculate D2E/DX2 analytically ! ! D50 D(2,5,17,20) 169.3237 calculate D2E/DX2 analytically ! ! D51 D(2,5,17,21) -76.8451 calculate D2E/DX2 analytically ! ! D52 D(6,5,17,16) -78.496 calculate D2E/DX2 analytically ! ! D53 D(6,5,17,20) 47.0077 calculate D2E/DX2 analytically ! ! D54 D(6,5,17,21) 160.8389 calculate D2E/DX2 analytically ! ! D55 D(9,5,17,16) 161.1719 calculate D2E/DX2 analytically ! ! D56 D(9,5,17,20) -73.3244 calculate D2E/DX2 analytically ! ! D57 D(9,5,17,21) 40.5068 calculate D2E/DX2 analytically ! ! D58 D(5,6,7,13) 121.8076 calculate D2E/DX2 analytically ! ! D59 D(5,6,7,14) -121.3626 calculate D2E/DX2 analytically ! ! D60 D(5,6,7,37) 6.7951 calculate D2E/DX2 analytically ! ! D61 D(11,6,7,13) -49.6894 calculate D2E/DX2 analytically ! ! D62 D(11,6,7,14) 67.1404 calculate D2E/DX2 analytically ! ! D63 D(11,6,7,37) -164.7019 calculate D2E/DX2 analytically ! ! D64 D(6,7,14,15) -38.503 calculate D2E/DX2 analytically ! ! D65 D(6,7,14,23) -161.3768 calculate D2E/DX2 analytically ! ! D66 D(6,7,14,29) 76.7956 calculate D2E/DX2 analytically ! ! D67 D(13,7,14,15) 76.9677 calculate D2E/DX2 analytically ! ! D68 D(13,7,14,23) -45.9061 calculate D2E/DX2 analytically ! ! D69 D(13,7,14,29) -167.7337 calculate D2E/DX2 analytically ! ! D70 D(37,7,14,15) -167.5668 calculate D2E/DX2 analytically ! ! D71 D(37,7,14,23) 69.5595 calculate D2E/DX2 analytically ! ! D72 D(37,7,14,29) -52.2681 calculate D2E/DX2 analytically ! ! D73 D(1,8,12,22) 5.3856 calculate D2E/DX2 analytically ! ! D74 D(1,8,12,29) -154.9933 calculate D2E/DX2 analytically ! ! D75 D(50,8,12,22) 178.185 calculate D2E/DX2 analytically ! ! D76 D(50,8,12,29) 17.8061 calculate D2E/DX2 analytically ! ! D77 D(38,10,16,17) 62.2487 calculate D2E/DX2 analytically ! ! D78 D(38,10,16,18) -59.9565 calculate D2E/DX2 analytically ! ! D79 D(38,10,16,19) -178.2127 calculate D2E/DX2 analytically ! ! D80 D(40,10,16,17) -57.0349 calculate D2E/DX2 analytically ! ! D81 D(40,10,16,18) -179.2401 calculate D2E/DX2 analytically ! ! D82 D(40,10,16,19) 62.5037 calculate D2E/DX2 analytically ! ! D83 D(41,10,16,17) -174.7926 calculate D2E/DX2 analytically ! ! D84 D(41,10,16,18) 63.0022 calculate D2E/DX2 analytically ! ! D85 D(41,10,16,19) -55.2541 calculate D2E/DX2 analytically ! ! D86 D(16,10,38,2) -55.1856 calculate D2E/DX2 analytically ! ! D87 D(16,10,38,42) 72.6266 calculate D2E/DX2 analytically ! ! D88 D(16,10,38,43) -172.3315 calculate D2E/DX2 analytically ! ! D89 D(40,10,38,2) 64.6076 calculate D2E/DX2 analytically ! ! D90 D(40,10,38,42) -167.5802 calculate D2E/DX2 analytically ! ! D91 D(40,10,38,43) -52.5383 calculate D2E/DX2 analytically ! ! D92 D(41,10,38,2) -179.3743 calculate D2E/DX2 analytically ! ! D93 D(41,10,38,42) -51.562 calculate D2E/DX2 analytically ! ! D94 D(41,10,38,43) 63.4798 calculate D2E/DX2 analytically ! ! D95 D(8,12,22,15) -136.4012 calculate D2E/DX2 analytically ! ! D96 D(8,12,22,27) -15.1457 calculate D2E/DX2 analytically ! ! D97 D(8,12,22,28) 104.3705 calculate D2E/DX2 analytically ! ! D98 D(29,12,22,15) 26.6927 calculate D2E/DX2 analytically ! ! D99 D(29,12,22,27) 147.9482 calculate D2E/DX2 analytically ! ! D100 D(29,12,22,28) -92.5356 calculate D2E/DX2 analytically ! ! D101 D(8,12,29,14) 116.3929 calculate D2E/DX2 analytically ! ! D102 D(8,12,29,24) -128.4823 calculate D2E/DX2 analytically ! ! D103 D(8,12,29,30) -4.7816 calculate D2E/DX2 analytically ! ! D104 D(22,12,29,14) -47.3881 calculate D2E/DX2 analytically ! ! D105 D(22,12,29,24) 67.7367 calculate D2E/DX2 analytically ! ! D106 D(22,12,29,30) -168.5626 calculate D2E/DX2 analytically ! ! D107 D(7,14,15,22) 86.2469 calculate D2E/DX2 analytically ! ! D108 D(7,14,15,25) -154.235 calculate D2E/DX2 analytically ! ! D109 D(7,14,15,26) -34.3044 calculate D2E/DX2 analytically ! ! D110 D(23,14,15,22) -154.0659 calculate D2E/DX2 analytically ! ! D111 D(23,14,15,25) -34.5478 calculate D2E/DX2 analytically ! ! D112 D(23,14,15,26) 85.3828 calculate D2E/DX2 analytically ! ! D113 D(29,14,15,22) -35.8268 calculate D2E/DX2 analytically ! ! D114 D(29,14,15,25) 83.6913 calculate D2E/DX2 analytically ! ! D115 D(29,14,15,26) -156.3782 calculate D2E/DX2 analytically ! ! D116 D(7,14,29,12) -70.4642 calculate D2E/DX2 analytically ! ! D117 D(7,14,29,24) 172.9321 calculate D2E/DX2 analytically ! ! D118 D(7,14,29,30) 52.5331 calculate D2E/DX2 analytically ! ! D119 D(15,14,29,12) 50.1711 calculate D2E/DX2 analytically ! ! D120 D(15,14,29,24) -66.4327 calculate D2E/DX2 analytically ! ! D121 D(15,14,29,30) 173.1684 calculate D2E/DX2 analytically ! ! D122 D(23,14,29,12) 169.7316 calculate D2E/DX2 analytically ! ! D123 D(23,14,29,24) 53.1279 calculate D2E/DX2 analytically ! ! D124 D(23,14,29,30) -67.2711 calculate D2E/DX2 analytically ! ! D125 D(14,15,22,12) 6.3778 calculate D2E/DX2 analytically ! ! D126 D(14,15,22,27) -115.2907 calculate D2E/DX2 analytically ! ! D127 D(14,15,22,28) 124.6374 calculate D2E/DX2 analytically ! ! D128 D(25,15,22,12) -112.1249 calculate D2E/DX2 analytically ! ! D129 D(25,15,22,27) 126.2066 calculate D2E/DX2 analytically ! ! D130 D(25,15,22,28) 6.1346 calculate D2E/DX2 analytically ! ! D131 D(26,15,22,12) 127.1027 calculate D2E/DX2 analytically ! ! D132 D(26,15,22,27) 5.4342 calculate D2E/DX2 analytically ! ! D133 D(26,15,22,28) -114.6377 calculate D2E/DX2 analytically ! ! D134 D(10,16,17,5) -57.1055 calculate D2E/DX2 analytically ! ! D135 D(10,16,17,20) 178.8154 calculate D2E/DX2 analytically ! ! D136 D(10,16,17,21) 62.9827 calculate D2E/DX2 analytically ! ! D137 D(18,16,17,5) 64.9378 calculate D2E/DX2 analytically ! ! D138 D(18,16,17,20) -59.1413 calculate D2E/DX2 analytically ! ! D139 D(18,16,17,21) -174.9739 calculate D2E/DX2 analytically ! ! D140 D(19,16,17,5) -176.7736 calculate D2E/DX2 analytically ! ! D141 D(19,16,17,20) 59.1473 calculate D2E/DX2 analytically ! ! D142 D(19,16,17,21) -56.6853 calculate D2E/DX2 analytically ! ! D143 D(31,24,29,12) 74.3839 calculate D2E/DX2 analytically ! ! D144 D(31,24,29,14) -179.8251 calculate D2E/DX2 analytically ! ! D145 D(31,24,29,30) -54.8415 calculate D2E/DX2 analytically ! ! D146 D(32,24,29,12) -166.9776 calculate D2E/DX2 analytically ! ! D147 D(32,24,29,14) -61.1865 calculate D2E/DX2 analytically ! ! D148 D(32,24,29,30) 63.797 calculate D2E/DX2 analytically ! ! D149 D(33,24,29,12) -45.7563 calculate D2E/DX2 analytically ! ! D150 D(33,24,29,14) 60.0347 calculate D2E/DX2 analytically ! ! D151 D(33,24,29,30) -174.9817 calculate D2E/DX2 analytically ! ! D152 D(12,29,30,34) 56.1963 calculate D2E/DX2 analytically ! ! D153 D(12,29,30,35) 176.6464 calculate D2E/DX2 analytically ! ! D154 D(12,29,30,36) -64.8869 calculate D2E/DX2 analytically ! ! D155 D(14,29,30,34) -54.5719 calculate D2E/DX2 analytically ! ! D156 D(14,29,30,35) 65.8782 calculate D2E/DX2 analytically ! ! D157 D(14,29,30,36) -175.6551 calculate D2E/DX2 analytically ! ! D158 D(24,29,30,34) -177.1717 calculate D2E/DX2 analytically ! ! D159 D(24,29,30,35) -56.7217 calculate D2E/DX2 analytically ! ! D160 D(24,29,30,36) 61.7451 calculate D2E/DX2 analytically ! ! D161 D(2,38,42,44) -125.2166 calculate D2E/DX2 analytically ! ! D162 D(10,38,42,44) 108.8047 calculate D2E/DX2 analytically ! ! D163 D(43,38,42,44) -7.4673 calculate D2E/DX2 analytically ! ! D164 D(2,38,43,45) 153.1024 calculate D2E/DX2 analytically ! ! D165 D(10,38,43,45) -86.572 calculate D2E/DX2 analytically ! ! D166 D(42,38,43,45) 30.0405 calculate D2E/DX2 analytically ! ! D167 D(38,42,44,45) -24.2137 calculate D2E/DX2 analytically ! ! D168 D(38,42,44,46) -145.1637 calculate D2E/DX2 analytically ! ! D169 D(38,42,44,47) 96.813 calculate D2E/DX2 analytically ! ! D170 D(38,43,45,44) -48.1772 calculate D2E/DX2 analytically ! ! D171 D(38,43,45,48) 73.1565 calculate D2E/DX2 analytically ! ! D172 D(38,43,45,49) -168.2742 calculate D2E/DX2 analytically ! ! D173 D(42,44,45,43) 48.0073 calculate D2E/DX2 analytically ! ! D174 D(42,44,45,48) -72.6214 calculate D2E/DX2 analytically ! ! D175 D(42,44,45,49) 165.3392 calculate D2E/DX2 analytically ! ! D176 D(46,44,45,43) 166.5365 calculate D2E/DX2 analytically ! ! D177 D(46,44,45,48) 45.9078 calculate D2E/DX2 analytically ! ! D178 D(46,44,45,49) -76.1317 calculate D2E/DX2 analytically ! ! D179 D(47,44,45,43) -72.4073 calculate D2E/DX2 analytically ! ! D180 D(47,44,45,48) 166.9639 calculate D2E/DX2 analytically ! ! D181 D(47,44,45,49) 44.9245 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 6 0 0.198278 -0.770243 1.443512 2 6 0 0.905171 0.557428 0.958335 3 1 0 0.489276 -1.565641 0.755709 4 1 0 0.624388 -1.029885 2.416503 5 6 0 -0.028991 1.654081 0.281526 6 6 0 -0.908681 1.073592 -0.850243 7 6 0 -2.426050 1.316522 -0.982811 8 6 0 -1.297574 -0.702491 1.533991 9 6 0 -0.822896 2.384254 1.385330 10 6 0 2.935927 1.492074 -0.322663 11 8 0 -0.336503 0.511385 -1.777178 12 6 0 -2.160021 -1.114207 0.594324 13 1 0 -2.532166 1.777249 -1.971521 14 6 0 -3.356037 0.053796 -0.983337 15 6 0 -2.722466 -1.122000 -1.766705 16 6 0 2.016790 2.317366 -1.219901 17 6 0 0.818077 2.785206 -0.402349 18 1 0 1.695050 1.732162 -2.084985 19 1 0 2.561093 3.190545 -1.598424 20 1 0 0.143171 3.400937 -1.009636 21 1 0 1.185751 3.439940 0.397948 22 6 0 -1.828885 -1.835915 -0.705264 23 1 0 -4.314442 0.368838 -1.413358 24 6 0 -4.639613 -1.696490 0.385849 25 1 0 -3.503945 -1.785159 -2.145664 26 1 0 -2.137275 -0.775471 -2.617678 27 1 0 -0.770929 -1.776958 -0.958050 28 1 0 -2.084145 -2.899034 -0.618328 29 6 0 -3.577057 -0.570152 0.442407 30 6 0 -4.052485 0.427010 1.504223 31 1 0 -4.783161 -2.117224 1.386337 32 1 0 -5.602135 -1.295545 0.048803 33 1 0 -4.369840 -2.519312 -0.278044 34 1 0 -3.407600 1.298755 1.604593 35 1 0 -5.056016 0.786381 1.252279 36 1 0 -4.112040 -0.054363 2.486232 37 1 0 -2.785166 2.041550 -0.253405 38 6 0 2.246703 0.220975 0.211135 39 1 0 1.254092 1.082476 1.857471 40 1 0 3.228175 2.104265 0.540751 41 1 0 3.855653 1.211652 -0.842862 42 16 0 2.078550 -1.020663 -1.208711 43 16 0 3.381121 -0.573899 1.473348 44 6 0 3.335709 -2.243010 -0.642893 45 6 0 4.343470 -1.547125 0.261873 46 1 0 3.818357 -2.653476 -1.535248 47 1 0 2.837482 -3.054368 -0.105646 48 1 0 5.009215 -0.893841 -0.308367 49 1 0 4.948816 -2.265154 0.822555 50 1 0 -1.698924 -0.172311 2.393608 51 1 0 -1.528693 1.743545 1.903710 52 1 0 -1.374078 3.233289 0.968899 53 1 0 -0.128889 2.784037 2.131002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4297047 0.1744521 0.1603957 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 2570.0629358166 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 = 2569.9809648016 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= 1.46D-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= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2927. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2332 1181. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2892 1777. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88434319 A.U. after 1 cycles NFock= 1 Conv=0.29D-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= 7.25D+01 1.07D+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= 1.25D-01 1.24D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 9.99D-04 8.96D-03. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 3.13D-06 6.22D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 1.39D-08 3.89D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 5.77D-11 2.32D-06. 2 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 1.91D-13 7.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 20 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 158.0393 Anisotropy = 23.7714 XX= 167.7212 YX= 1.2998 ZX= -10.1262 XY= 0.8296 YY= 165.4111 ZY= -7.2859 XZ= -10.4300 YZ= -12.0331 ZZ= 140.9855 Eigenvalues: 134.9109 165.3200 173.8869 2 C Isotropic = 131.7457 Anisotropy = 20.7361 XX= 138.8350 YX= -5.1906 ZX= 4.0539 XY= -7.7132 YY= 135.9545 ZY= -7.3191 XZ= 0.4272 YZ= -6.6877 ZZ= 120.4476 Eigenvalues: 117.7502 131.9171 145.5697 3 H Isotropic = 28.9793 Anisotropy = 7.3857 XX= 33.2518 YX= -0.4130 ZX= -2.7620 XY= -0.4461 YY= 27.8129 ZY= 2.1677 XZ= -1.3596 YZ= 1.0352 ZZ= 25.8731 Eigenvalues: 24.6614 28.3733 33.9031 4 H Isotropic = 29.0915 Anisotropy = 8.0073 XX= 30.2403 YX= 0.1675 ZX= 1.0315 XY= -0.8149 YY= 25.1111 ZY= -5.2273 XZ= 0.6151 YZ= -3.9820 ZZ= 31.9230 Eigenvalues: 22.7888 30.0560 34.4297 5 C Isotropic = 137.9726 Anisotropy = 15.6687 XX= 137.6897 YX= 2.4328 ZX= 11.5060 XY= 1.6092 YY= 138.8491 ZY= 2.8463 XZ= 9.7272 YZ= -2.4175 ZZ= 137.3791 Eigenvalues: 126.7825 138.7169 148.4184 6 C Isotropic = -20.0558 Anisotropy = 180.2501 XX= -80.0225 YX= 25.3040 ZX= -9.6113 XY= 24.5273 YY= 59.1544 ZY= -71.4914 XZ= -6.2188 YZ= -70.7665 ZZ= -39.2992 Eigenvalues: -85.8853 -74.3930 100.1110 7 C Isotropic = 153.4317 Anisotropy = 22.0098 XX= 165.9019 YX= -0.1713 ZX= 9.1635 XY= 0.4620 YY= 149.5581 ZY= -17.7045 XZ= 3.4849 YZ= -2.6047 ZZ= 144.8352 Eigenvalues: 135.9039 156.2863 168.1049 8 C Isotropic = 72.0308 Anisotropy = 139.7035 XX= 31.8023 YX= 28.6721 ZX= 38.5257 XY= 28.4328 YY= 123.2941 ZY= -73.2791 XZ= 38.6611 YZ= -58.5840 ZZ= 60.9958 Eigenvalues: -22.8071 73.7329 165.1664 9 C Isotropic = 158.5227 Anisotropy = 33.7217 XX= 164.1932 YX= -5.1105 ZX= -8.4019 XY= -9.8514 YY= 151.9219 ZY= 16.8616 XZ= -13.1945 YZ= 12.3282 ZZ= 159.4530 Eigenvalues: 140.5873 153.9770 181.0039 10 C Isotropic = 143.0303 Anisotropy = 27.8542 XX= 130.4328 YX= 12.2925 ZX= 4.7202 XY= 6.3620 YY= 158.7061 ZY= 4.6734 XZ= 8.4177 YZ= -5.7253 ZZ= 139.9520 Eigenvalues: 124.8710 142.6202 161.5998 11 O Isotropic = -257.3191 Anisotropy = 885.6283 XX= -411.9965 YX= 189.4568 ZX= 115.5432 XY= 139.1056 YY= 93.1266 ZY= -405.2037 XZ= 137.0253 YZ= -439.9799 ZZ= -453.0873 Eigenvalues: -781.8868 -323.1702 333.0998 12 C Isotropic = 44.0967 Anisotropy = 141.2197 XX= 3.6018 YX= 42.8046 ZX= 29.3092 XY= 33.9162 YY= 87.3262 ZY= -64.1149 XZ= 23.4242 YZ= -72.0305 ZZ= 41.3622 Eigenvalues: -46.6915 40.7385 138.2432 13 H Isotropic = 30.1583 Anisotropy = 8.7274 XX= 28.8057 YX= 0.1021 ZX= 2.2824 XY= -0.4712 YY= 30.9392 ZY= -6.1077 XZ= 1.0412 YZ= -3.6994 ZZ= 30.7299 Eigenvalues: 25.5656 28.9327 35.9765 14 C Isotropic = 137.2857 Anisotropy = 22.6175 XX= 133.7952 YX= 3.9742 ZX= -2.6114 XY= -6.0839 YY= 130.5017 ZY= -9.4415 XZ= 3.7109 YZ= -10.9292 ZZ= 147.5603 Eigenvalues: 125.6813 133.8118 152.3640 15 C Isotropic = 167.6236 Anisotropy = 20.0751 XX= 165.0350 YX= -13.1506 ZX= 0.9367 XY= -14.8362 YY= 168.2459 ZY= 0.3040 XZ= 5.3381 YZ= 0.5404 ZZ= 169.5899 Eigenvalues: 152.1582 169.7056 181.0070 16 C Isotropic = 170.4544 Anisotropy = 7.5769 XX= 174.2350 YX= -2.1310 ZX= -2.5473 XY= -1.1649 YY= 173.0010 ZY= -4.3426 XZ= -0.9207 YZ= -3.7941 ZZ= 164.1271 Eigenvalues: 162.1370 173.7205 175.5056 17 C Isotropic = 150.3996 Anisotropy = 26.5674 XX= 152.4725 YX= 2.5922 ZX= -13.0349 XY= 14.2315 YY= 148.0756 ZY= 6.2362 XZ= -19.2352 YZ= 4.0179 ZZ= 150.6506 Eigenvalues: 130.2747 152.8128 168.1112 18 H Isotropic = 29.5215 Anisotropy = 4.4257 XX= 27.2749 YX= -0.2226 ZX= 0.3168 XY= 1.6194 YY= 28.9849 ZY= 0.3030 XZ= -0.0596 YZ= 1.1549 ZZ= 32.3047 Eigenvalues: 27.0229 29.0696 32.4720 19 H Isotropic = 30.4879 Anisotropy = 12.3047 XX= 30.0836 YX= 3.0061 ZX= -3.3254 XY= 3.3364 YY= 33.1661 ZY= -5.0429 XZ= -3.5590 YZ= -5.0139 ZZ= 28.2140 Eigenvalues: 24.6616 28.1110 38.6911 20 H Isotropic = 30.2098 Anisotropy = 6.8975 XX= 30.8504 YX= -1.9997 ZX= 0.1180 XY= -1.8616 YY= 32.1673 ZY= -3.0468 XZ= -0.6293 YZ= -4.1879 ZZ= 27.6116 Eigenvalues: 25.3579 30.4633 34.8081 21 H Isotropic = 30.4841 Anisotropy = 7.2773 XX= 29.7961 YX= 1.8492 ZX= -2.1080 XY= 2.1728 YY= 33.6092 ZY= 3.8600 XZ= -1.6318 YZ= 2.6487 ZZ= 28.0470 Eigenvalues: 25.1313 30.9854 35.3356 22 C Isotropic = 164.0148 Anisotropy = 20.8516 XX= 150.7721 YX= -1.2113 ZX= 3.9932 XY= -13.3593 YY= 163.7931 ZY= 0.9968 XZ= 0.9743 YZ= 3.5283 ZZ= 177.4793 Eigenvalues: 147.1755 166.9532 177.9159 23 H Isotropic = 29.7511 Anisotropy = 8.0508 XX= 32.9903 YX= -0.6595 ZX= 2.9330 XY= -1.4553 YY= 27.9860 ZY= -1.5878 XZ= 3.7833 YZ= -1.4579 ZZ= 28.2771 Eigenvalues: 26.0675 28.0676 35.1183 24 C Isotropic = 165.7080 Anisotropy = 39.6457 XX= 172.8213 YX= 20.4766 ZX= 0.3460 XY= 18.9721 YY= 171.9919 ZY= 0.5577 XZ= -0.6762 YZ= 0.7974 ZZ= 152.3109 Eigenvalues: 151.8653 153.1203 192.1385 25 H Isotropic = 29.9073 Anisotropy = 10.1230 XX= 30.2160 YX= 3.3745 ZX= 2.8218 XY= 3.2107 YY= 28.8303 ZY= 3.7912 XZ= 3.0621 YZ= 3.8735 ZZ= 30.6758 Eigenvalues: 25.5597 27.5064 36.6560 26 H Isotropic = 29.2469 Anisotropy = 7.9491 XX= 29.1016 YX= 1.5993 ZX= -1.9818 XY= 1.9672 YY= 25.2566 ZY= 0.1206 XZ= -2.8309 YZ= -0.4128 ZZ= 33.3826 Eigenvalues: 24.4870 28.7074 34.5463 27 H Isotropic = 29.0117 Anisotropy = 11.1781 XX= 36.4600 YX= 0.3902 ZX= 0.5521 XY= 0.0092 YY= 25.3815 ZY= 1.2379 XZ= -0.5195 YZ= 1.2577 ZZ= 25.1935 Eigenvalues: 24.0349 26.5364 36.4637 28 H Isotropic = 29.7365 Anisotropy = 9.7550 XX= 28.1798 YX= 0.4870 ZX= 0.4717 XY= 0.4819 YY= 36.1958 ZY= 0.8641 XZ= 0.4344 YZ= -0.0964 ZZ= 24.8338 Eigenvalues: 24.7647 28.2050 36.2398 29 C Isotropic = 142.4805 Anisotropy = 10.2232 XX= 140.9883 YX= -11.7710 ZX= -6.6645 XY= -1.8076 YY= 140.7187 ZY= -4.8023 XZ= -3.9432 YZ= -2.4088 ZZ= 145.7345 Eigenvalues: 131.3045 146.8411 149.2960 30 C Isotropic = 169.5501 Anisotropy = 25.4765 XX= 165.5406 YX= -5.1823 ZX= -10.2173 XY= 3.8274 YY= 174.3605 ZY= 11.6427 XZ= -5.7663 YZ= 14.6114 ZZ= 168.7491 Eigenvalues: 154.7155 167.4004 186.5344 31 H Isotropic = 30.7734 Anisotropy = 9.7913 XX= 29.5491 YX= 3.4917 ZX= -3.1160 XY= 3.8135 YY= 31.2644 ZY= -3.9478 XZ= -2.3282 YZ= -2.6257 ZZ= 31.5069 Eigenvalues: 26.6513 28.3681 37.3010 32 H Isotropic = 30.8193 Anisotropy = 10.0819 XX= 37.1333 YX= 0.5584 ZX= 1.5960 XY= 2.1463 YY= 27.8415 ZY= 0.4059 XZ= 1.2891 YZ= 0.1713 ZZ= 27.4832 Eigenvalues: 27.2521 27.6653 37.5406 33 H Isotropic = 30.1989 Anisotropy = 8.0802 XX= 29.7137 YX= 3.5384 ZX= -1.3643 XY= 2.7902 YY= 33.1967 ZY= 3.7896 XZ= -2.4238 YZ= 2.7167 ZZ= 27.6863 Eigenvalues: 24.3137 30.6973 35.5857 34 H Isotropic = 30.1100 Anisotropy = 8.3776 XX= 31.1121 YX= 3.2102 ZX= -1.4843 XY= 4.0817 YY= 32.3053 ZY= 2.5949 XZ= -0.3036 YZ= 2.9319 ZZ= 26.9126 Eigenvalues: 24.7962 29.8388 35.6951 35 H Isotropic = 30.7641 Anisotropy = 9.6578 XX= 35.2402 YX= -3.2888 ZX= -1.0315 XY= -3.6415 YY= 29.4231 ZY= 1.5001 XZ= -1.5132 YZ= 1.6305 ZZ= 27.6291 Eigenvalues: 26.6412 28.4486 37.2026 36 H Isotropic = 30.5418 Anisotropy = 8.5320 XX= 29.0900 YX= 0.5943 ZX= -2.6202 XY= 0.4174 YY= 27.1568 ZY= -0.3399 XZ= -2.1401 YZ= -0.7675 ZZ= 35.3786 Eigenvalues: 27.0322 28.3634 36.2298 37 H Isotropic = 28.9293 Anisotropy = 4.0153 XX= 28.5322 YX= 0.5700 ZX= 0.0720 XY= 1.0839 YY= 30.7318 ZY= 1.9719 XZ= 1.9842 YZ= 0.5971 ZZ= 27.5240 Eigenvalues: 26.7498 28.4321 31.6062 38 C Isotropic = 98.0591 Anisotropy = 45.4132 XX= 90.8164 YX= -1.3470 ZX= 16.5151 XY= -17.4679 YY= 95.2166 ZY= 22.4678 XZ= 31.0101 YZ= 14.5961 ZZ= 108.1445 Eigenvalues: 63.1662 102.6765 128.3346 39 H Isotropic = 29.3066 Anisotropy = 4.1509 XX= 30.6447 YX= -2.3405 ZX= 1.3680 XY= -2.4947 YY= 27.7174 ZY= 2.0140 XZ= 0.4368 YZ= 2.4805 ZZ= 29.5578 Eigenvalues: 25.0672 30.7788 32.0739 40 H Isotropic = 29.7423 Anisotropy = 7.7392 XX= 29.5582 YX= 1.9806 ZX= 3.5167 XY= 2.6875 YY= 32.4499 ZY= 2.0612 XZ= 2.7449 YZ= 0.9924 ZZ= 27.2188 Eigenvalues: 25.0454 29.2798 34.9017 41 H Isotropic = 29.2605 Anisotropy = 5.6288 XX= 32.0939 YX= -0.2924 ZX= -2.3252 XY= 0.2608 YY= 30.1338 ZY= -2.2477 XZ= -2.3354 YZ= -2.0588 ZZ= 25.5538 Eigenvalues: 24.1023 30.6662 33.0131 42 S Isotropic = 416.9747 Anisotropy = 368.3065 XX= 332.0020 YX= -94.3866 ZX= -20.2838 XY= -81.2798 YY= 505.0968 ZY= 174.0489 XZ= -18.1082 YZ= 180.1272 ZZ= 413.8252 Eigenvalues: 252.6769 335.7348 662.5123 43 S Isotropic = 371.7181 Anisotropy = 391.1424 XX= 464.2459 YX= -174.6463 ZX= 134.8044 XY= -150.8907 YY= 359.7804 ZY= -49.8924 XZ= 147.4356 YZ= 2.3956 ZZ= 291.1281 Eigenvalues: 181.5519 301.1227 632.4797 44 C Isotropic = 145.3964 Anisotropy = 32.8699 XX= 142.2251 YX= -6.3898 ZX= 29.7193 XY= -26.7345 YY= 154.0096 ZY= 20.4566 XZ= 18.8316 YZ= 17.6440 ZZ= 139.9545 Eigenvalues: 104.0539 164.8257 167.3096 45 C Isotropic = 150.3539 Anisotropy = 34.3291 XX= 159.1944 YX= -17.4182 ZX= 7.3684 XY= -2.2946 YY= 135.2071 ZY= 26.1059 XZ= 9.1865 YZ= 23.6747 ZZ= 156.6603 Eigenvalues: 115.1194 162.7024 173.2400 46 H Isotropic = 28.6880 Anisotropy = 12.9668 XX= 27.4005 YX= -3.9692 ZX= -1.6738 XY= -4.9627 YY= 29.1061 ZY= 5.9870 XZ= -2.7988 YZ= 5.4507 ZZ= 29.5576 Eigenvalues: 22.6631 26.0684 37.3326 47 H Isotropic = 28.5655 Anisotropy = 10.5307 XX= 27.6259 YX= -0.4009 ZX= 0.4382 XY= -0.2101 YY= 34.9840 ZY= -2.4904 XZ= 1.2503 YZ= -2.8576 ZZ= 23.0866 Eigenvalues: 22.4019 27.7086 35.5859 48 H Isotropic = 28.5425 Anisotropy = 11.2640 XX= 33.8065 YX= 1.6036 ZX= -4.6610 XY= 1.1159 YY= 25.9651 ZY= 0.4001 XZ= -4.6221 YZ= 0.5015 ZZ= 25.8560 Eigenvalues: 23.3428 26.2328 36.0519 49 H Isotropic = 28.7846 Anisotropy = 13.3517 XX= 32.2135 YX= -6.5311 ZX= 3.4140 XY= -5.3642 YY= 28.1765 ZY= -0.4261 XZ= 4.1379 YZ= -1.9030 ZZ= 25.9639 Eigenvalues: 23.0659 25.6022 37.6857 50 H Isotropic = 25.7712 Anisotropy = 6.1576 XX= 29.3960 YX= 1.0723 ZX= 2.2762 XY= 1.6336 YY= 23.5526 ZY= -0.8622 XZ= 0.1827 YZ= -1.1933 ZZ= 24.3649 Eigenvalues: 22.3847 25.0526 29.8762 51 H Isotropic = 29.4174 Anisotropy = 8.3052 XX= 31.9931 YX= 4.2872 ZX= -2.6921 XY= 1.9658 YY= 29.7093 ZY= 1.2424 XZ= -3.8501 YZ= -0.4376 ZZ= 26.5497 Eigenvalues: 24.3870 28.9109 34.9541 52 H Isotropic = 30.4431 Anisotropy = 7.5502 XX= 31.5963 YX= -2.8911 ZX= 0.4175 XY= -3.0617 YY= 33.1263 ZY= 0.5809 XZ= -0.7522 YZ= 0.7064 ZZ= 26.6068 Eigenvalues: 26.5398 29.3130 35.4766 53 H Isotropic = 31.1114 Anisotropy = 7.4000 XX= 30.3022 YX= 0.4712 ZX= 0.6306 XY= 0.8828 YY= 30.6332 ZY= 4.5192 XZ= 1.0685 YZ= 3.9453 ZZ= 32.3987 Eigenvalues: 27.1926 30.0968 36.0447 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= 2.01D+02 3.51D+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= 2.72D+01 5.66D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.59D-01 5.78D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 9.35D-04 2.36D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.38D-06 1.01D-04. 101 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.20D-09 2.08D-06. 5 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.06D-12 9.97D-08. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.17D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 904 with 162 vectors. Isotropic polarizability for W= 0.000000 303.04 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.196524D+02 0.189353D+02 0.626419D+01 2 -0.415518D+02 -0.668645D+01 -0.419315D+02 3 0.798573D+02 0.589841D+01 -0.954490D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.876208D+01 0.403284D+02 0.799718D+02 2 -0.500353D+02 0.140999D+02 -0.103340D+03 3 0.451076D+02 0.530109D+02 -0.228620D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.592515D+01 0.444077D+01 -0.589544D+01 2 0.444077D+01 0.857874D+01 0.271719D+01 3 -0.589544D+01 0.271719D+01 0.767483D+00 OR G Eigenvalues: -10.7588 4.1981 9.9818 Iso= -1.1404 Eigenvectors: (1) 0.833488 -0.259919 0.487585 (2) -0.508993 -0.017818 0.860586 (3) 0.214995 0.965466 0.147148 w= 0.000000 a.u., Optical Rotation Beta= -1.1404 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -125.73 deg. AAT (total): -0.0740 -0.0833 -0.0697 -0.0090 -0.2346 -0.4368 0.1540 0.2254 0.2082 0.0286 -0.0738 -0.0432 -0.1685 0.2573 0.0982 -0.1150 0.0535 0.0237 0.0266 -0.1507 0.2207 0.1737 0.0318 0.0311 -0.0963 0.0213 -0.0305 0.0746 0.1259 0.0125 -0.1148 0.0278 0.0325 0.0309 -0.1753 -0.0863 -0.1469 -0.2672 0.2311 0.5642 -0.5617 -0.5404 -0.3791 0.1549 0.4863 0.2230 -0.9235 -1.1791 0.9957 0.3682 0.1410 0.6730 0.6264 -0.3991 -0.2202 0.2906 0.8920 -0.3915 0.5174 1.1254 0.0361 -0.2493 -0.2154 0.0782 0.1315 0.0688 0.4128 0.0020 0.2197 -0.1627 -0.2927 0.0038 -0.0241 -0.0065 0.0899 0.1081 0.0428 0.1048 -0.0472 -0.1242 0.0749 -0.0495 -0.1241 0.0704 0.0726 0.0486 0.0841 -0.0907 0.0989 -0.0301 0.0789 1.4192 0.2263 -1.7043 -0.3863 -0.4233 -0.1572 -0.2859 0.0481 -0.0047 -0.0224 0.1138 -0.1977 0.0808 0.1510 -0.2336 0.2421 -0.1872 0.0497 -0.1886 -0.1113 0.2117 0.0908 -0.0496 0.0045 -0.1314 -0.1359 0.0830 -0.1976 -0.1990 0.2026 -0.3067 -0.5554 -0.0366 0.1592 0.1074 -0.0392 0.1147 -0.0570 -0.1075 0.0889 0.0356 0.0390 -0.0120 0.0796 0.0197 0.1208 -0.0756 -0.0765 -0.0307 0.0473 -0.0223 -0.0467 0.0206 0.0632 -0.0743 -0.1318 0.0174 -0.0283 0.0033 0.0346 -0.1679 0.0583 -0.0303 -0.1396 0.0752 0.0575 0.0866 -0.0651 -0.2361 0.1603 -0.0405 0.0280 -0.0109 -0.0377 0.0202 -0.0494 -0.0502 0.1228 -0.0719 0.0316 -0.0808 -0.0169 0.1858 0.1953 -0.0635 -0.2199 0.0014 0.0716 0.1278 -0.0717 0.1217 -0.0720 -0.1997 0.0083 0.1169 -0.1361 -0.0081 -0.0010 -0.0909 -0.0465 -0.2856 -0.2525 -0.1002 -0.2585 0.2425 0.1092 0.1688 0.0161 -0.0601 -0.0237 -0.0313 0.0847 0.1007 0.0558 -0.0119 -0.0943 0.0290 -0.0145 0.0346 -0.0511 -0.0015 -0.0175 0.0570 0.0330 -0.0280 -0.0274 -0.0376 0.0883 -0.1013 0.0254 0.0464 -0.1203 0.2128 -0.0291 0.0300 0.0026 -0.0391 0.0921 0.0244 0.0252 0.2416 -0.3575 -0.0228 0.0052 -0.0510 -0.0890 0.0959 -0.0199 0.1091 0.0211 -0.1132 0.0708 0.0181 -0.0034 0.2346 -0.1139 0.0016 0.0047 -0.0844 0.0208 -0.0741 -0.0326 0.2367 0.2789 0.0143 0.1691 0.0991 0.0223 -0.0079 -0.1893 -0.0215 -0.0883 0.0619 0.0907 -0.0020 -0.0640 -0.1113 0.0073 0.0433 -0.0186 0.1767 0.1455 -0.2071 0.1852 -0.0362 0.0912 -0.3508 -0.2095 0.0722 -0.2412 -0.3172 0.0236 0.0855 -0.0305 0.0362 0.1763 -0.1365 -0.0205 0.0075 0.0476 0.2355 -0.3037 0.3146 -0.0270 -0.0838 0.3320 0.0649 -0.0191 0.0858 0.1035 -0.1846 0.3586 0.1544 0.0215 0.0834 -0.0828 -0.2364 -0.1601 0.0469 0.0555 -0.1776 0.0284 0.1406 -0.0070 0.0060 0.2114 0.0620 -0.0714 0.1965 0.0119 -0.1953 -0.3249 -0.1261 0.0466 0.1584 -0.1848 -0.2527 -0.1300 -0.0436 0.0024 -0.0001 0.1148 0.1303 -0.0263 -0.0668 0.1180 -0.2890 0.6190 0.2469 -0.3187 -0.0116 -0.0233 0.1104 -0.0094 -0.0970 -0.0748 -0.0133 -0.0326 -0.0741 0.0456 -0.0020 0.1425 -0.1359 -0.2196 0.1158 -0.0719 -0.0930 0.2033 -0.0900 0.1037 -0.1739 0.2632 0.0605 0.0016 0.0059 -0.0310 -0.0515 -0.0960 -0.1879 0.1379 -0.1959 -0.2356 0.3153 -0.2909 0.0274 0.0421 0.0193 0.0569 -0.3373 0.0225 0.5772 0.0962 -0.6691 0.0736 0.4977 -0.0664 -0.3572 -0.0854 0.0282 0.1511 0.4402 0.1159 0.0969 0.0604 -0.3154 0.3215 0.3228 -0.1710 -0.2305 -0.7064 0.2280 -0.2102 -0.3963 0.2280 -0.0194 -0.1101 0.0447 0.1662 0.1120 0.0959 0.1217 0.0607 -0.0756 0.0685 0.0982 -0.0182 -0.2708 -0.1460 -0.3146 0.0346 0.1070 0.2462 -0.1006 -0.2551 -0.2851 0.0487 0.0782 -0.0579 0.1934 0.1928 0.1296 0.0333 0.1941 0.2738 -0.0568 -0.0424 0.0276 -0.0507 -0.0090 -0.0003 -0.0495 0.1395 -0.1510 0.1920 -0.0053 0.0503 0.0877 0.0353 0.0349 0.1846 0.0683 0.1470 -0.0523 -0.0369 -0.0103 -0.1776 0.1635 -0.2272 -0.1057 -0.1173 -0.1232 0.2398 0.1128 -0.2179 0.0275 0.0279 0.0294 -0.0898 -0.0650 0.1121 -0.1830 -0.0735 0.1500 0.0154 -0.1936 0.1391 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 -- -88.87337 -88.86710 -19.13301 -10.27201 -10.25360 Alpha occ. eigenvalues -- -10.22120 -10.21514 -10.20943 -10.20877 -10.19583 Alpha occ. eigenvalues -- -10.19300 -10.18720 -10.18506 -10.18352 -10.18229 Alpha occ. eigenvalues -- -10.17883 -10.17452 -10.17448 -10.17441 -10.17092 Alpha occ. eigenvalues -- -10.17074 -10.17062 -10.16992 -7.93471 -7.92691 Alpha occ. eigenvalues -- -5.89973 -5.89640 -5.89214 -5.88922 -5.88856 Alpha occ. eigenvalues -- -5.88147 -1.03535 -0.86230 -0.85563 -0.82406 Alpha occ. eigenvalues -- -0.78434 -0.77704 -0.75654 -0.75081 -0.72644 Alpha occ. eigenvalues -- -0.72441 -0.69799 -0.67499 -0.66856 -0.65395 Alpha occ. eigenvalues -- -0.64280 -0.61493 -0.59461 -0.58505 -0.58330 Alpha occ. eigenvalues -- -0.55149 -0.53215 -0.49894 -0.49367 -0.47799 Alpha occ. eigenvalues -- -0.47301 -0.47014 -0.46867 -0.45669 -0.45109 Alpha occ. eigenvalues -- -0.44719 -0.43645 -0.43228 -0.42731 -0.41532 Alpha occ. eigenvalues -- -0.41246 -0.40582 -0.39956 -0.38993 -0.38834 Alpha occ. eigenvalues -- -0.38520 -0.38094 -0.37519 -0.37159 -0.36702 Alpha occ. eigenvalues -- -0.36123 -0.35381 -0.35328 -0.35226 -0.34572 Alpha occ. eigenvalues -- -0.33905 -0.33345 -0.32825 -0.32605 -0.32004 Alpha occ. eigenvalues -- -0.31610 -0.30796 -0.30257 -0.30148 -0.28795 Alpha occ. eigenvalues -- -0.28450 -0.23608 -0.23337 -0.22317 -0.21919 Alpha virt. eigenvalues -- -0.01733 0.00497 0.02096 0.04202 0.07088 Alpha virt. eigenvalues -- 0.07990 0.08195 0.09507 0.10272 0.10880 Alpha virt. eigenvalues -- 0.11743 0.11936 0.12422 0.12706 0.13366 Alpha virt. eigenvalues -- 0.13723 0.14076 0.14639 0.15159 0.15315 Alpha virt. eigenvalues -- 0.16384 0.16566 0.16837 0.17516 0.17790 Alpha virt. eigenvalues -- 0.18055 0.18526 0.18912 0.19061 0.19467 Alpha virt. eigenvalues -- 0.20133 0.20481 0.20816 0.21448 0.21720 Alpha virt. eigenvalues -- 0.22366 0.22677 0.22845 0.23226 0.23637 Alpha virt. eigenvalues -- 0.23906 0.24480 0.24734 0.25209 0.26210 Alpha virt. eigenvalues -- 0.26662 0.27623 0.28120 0.28756 0.29761 Alpha virt. eigenvalues -- 0.30337 0.31607 0.32815 0.33491 0.34646 Alpha virt. eigenvalues -- 0.35525 0.36797 0.38106 0.38829 0.40315 Alpha virt. eigenvalues -- 0.41189 0.42017 0.43086 0.45731 0.46651 Alpha virt. eigenvalues -- 0.47205 0.48473 0.50451 0.51001 0.51718 Alpha virt. eigenvalues -- 0.51787 0.52498 0.53647 0.54484 0.55137 Alpha virt. eigenvalues -- 0.56128 0.56586 0.56869 0.57989 0.58137 Alpha virt. eigenvalues -- 0.58725 0.59719 0.59959 0.60767 0.61054 Alpha virt. eigenvalues -- 0.62599 0.63026 0.64022 0.64531 0.64879 Alpha virt. eigenvalues -- 0.65461 0.66102 0.66982 0.67366 0.68130 Alpha virt. eigenvalues -- 0.68493 0.69866 0.70245 0.71128 0.72662 Alpha virt. eigenvalues -- 0.72946 0.73253 0.74419 0.74883 0.75109 Alpha virt. eigenvalues -- 0.76804 0.77645 0.78742 0.79757 0.80773 Alpha virt. eigenvalues -- 0.81341 0.81913 0.82666 0.82817 0.83329 Alpha virt. eigenvalues -- 0.83740 0.84497 0.84937 0.85497 0.85942 Alpha virt. eigenvalues -- 0.86251 0.86775 0.86964 0.87331 0.88040 Alpha virt. eigenvalues -- 0.88329 0.88992 0.89182 0.89622 0.90487 Alpha virt. eigenvalues -- 0.90515 0.90825 0.91330 0.91900 0.92729 Alpha virt. eigenvalues -- 0.93288 0.93438 0.93535 0.94337 0.95057 Alpha virt. eigenvalues -- 0.95438 0.96067 0.96656 0.97308 0.97774 Alpha virt. eigenvalues -- 0.98262 0.98745 0.99742 1.00095 1.00999 Alpha virt. eigenvalues -- 1.01723 1.02536 1.03049 1.04101 1.06070 Alpha virt. eigenvalues -- 1.07047 1.07975 1.08579 1.09310 1.10869 Alpha virt. eigenvalues -- 1.11845 1.12558 1.13426 1.14796 1.17107 Alpha virt. eigenvalues -- 1.17754 1.19814 1.20271 1.23776 1.25049 Alpha virt. eigenvalues -- 1.27951 1.28869 1.29407 1.31081 1.32168 Alpha virt. eigenvalues -- 1.35362 1.36669 1.39004 1.41175 1.42227 Alpha virt. eigenvalues -- 1.43219 1.43434 1.44834 1.45854 1.48546 Alpha virt. eigenvalues -- 1.49212 1.50398 1.50958 1.51788 1.54235 Alpha virt. eigenvalues -- 1.56170 1.56764 1.57588 1.59664 1.61219 Alpha virt. eigenvalues -- 1.62659 1.63759 1.65325 1.66678 1.67468 Alpha virt. eigenvalues -- 1.69494 1.70499 1.71530 1.72386 1.73020 Alpha virt. eigenvalues -- 1.74171 1.74691 1.76341 1.76678 1.77919 Alpha virt. eigenvalues -- 1.79044 1.80053 1.80718 1.81523 1.82436 Alpha virt. eigenvalues -- 1.82915 1.84595 1.85232 1.85739 1.86502 Alpha virt. eigenvalues -- 1.87319 1.87718 1.89275 1.89314 1.90404 Alpha virt. eigenvalues -- 1.90761 1.91291 1.92327 1.93706 1.95117 Alpha virt. eigenvalues -- 1.95659 1.96206 1.96407 1.97292 1.98438 Alpha virt. eigenvalues -- 1.99470 2.00144 2.01283 2.02146 2.02917 Alpha virt. eigenvalues -- 2.04414 2.05225 2.05691 2.05910 2.06449 Alpha virt. eigenvalues -- 2.06802 2.06995 2.08048 2.09041 2.09680 Alpha virt. eigenvalues -- 2.11000 2.11987 2.12339 2.12970 2.13840 Alpha virt. eigenvalues -- 2.14096 2.14976 2.15233 2.15532 2.15921 Alpha virt. eigenvalues -- 2.17907 2.18214 2.19334 2.19632 2.20498 Alpha virt. eigenvalues -- 2.21387 2.22629 2.23276 2.24678 2.25874 Alpha virt. eigenvalues -- 2.26601 2.27967 2.28003 2.30317 2.31198 Alpha virt. eigenvalues -- 2.31738 2.31777 2.32290 2.33793 2.34474 Alpha virt. eigenvalues -- 2.36400 2.37156 2.38421 2.39363 2.39738 Alpha virt. eigenvalues -- 2.40622 2.40708 2.42674 2.43501 2.45185 Alpha virt. eigenvalues -- 2.45729 2.45941 2.47323 2.48328 2.49209 Alpha virt. eigenvalues -- 2.49518 2.49824 2.51133 2.51613 2.53568 Alpha virt. eigenvalues -- 2.54038 2.55390 2.56223 2.58705 2.59551 Alpha virt. eigenvalues -- 2.59982 2.61556 2.61784 2.62225 2.63903 Alpha virt. eigenvalues -- 2.65284 2.65418 2.66943 2.66994 2.67816 Alpha virt. eigenvalues -- 2.69270 2.69443 2.70205 2.71558 2.72278 Alpha virt. eigenvalues -- 2.73401 2.74157 2.74566 2.76099 2.76571 Alpha virt. eigenvalues -- 2.77249 2.78332 2.80074 2.80529 2.80948 Alpha virt. eigenvalues -- 2.82338 2.82681 2.83404 2.84247 2.85216 Alpha virt. eigenvalues -- 2.86429 2.86620 2.88391 2.88763 2.89384 Alpha virt. eigenvalues -- 2.89862 2.90979 2.91614 2.93320 2.94258 Alpha virt. eigenvalues -- 2.95829 2.97855 2.98563 2.99797 3.02404 Alpha virt. eigenvalues -- 3.03449 3.05960 3.09340 3.12142 3.13924 Alpha virt. eigenvalues -- 3.21108 3.22940 3.24880 3.26539 3.26692 Alpha virt. eigenvalues -- 3.28501 3.31918 3.32709 3.33411 3.35222 Alpha virt. eigenvalues -- 3.36369 3.38248 3.40055 3.43825 3.44265 Alpha virt. eigenvalues -- 3.44457 3.45255 3.45917 3.46701 3.47134 Alpha virt. eigenvalues -- 3.48060 3.49120 3.49739 3.50845 3.51968 Alpha virt. eigenvalues -- 3.52589 3.54596 3.55775 3.58025 3.59023 Alpha virt. eigenvalues -- 3.93286 4.00933 4.13834 4.25093 4.26784 Alpha virt. eigenvalues -- 4.36603 4.37611 4.42443 4.43690 4.49172 Alpha virt. eigenvalues -- 4.50677 4.57039 4.58627 4.62441 4.64138 Alpha virt. eigenvalues -- 4.66698 4.67398 4.76626 4.78364 4.85210 Alpha virt. eigenvalues -- 4.87948 4.88688 4.96187 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.208044 2 C -0.037208 3 H 0.121799 4 H 0.109667 5 C -0.029364 6 C 0.441549 7 C -0.235064 8 C -0.176419 9 C -0.329864 10 C -0.148409 11 O -0.484968 12 C 0.117356 13 H 0.127161 14 C -0.067859 15 C -0.195509 16 C -0.186503 17 C -0.182496 18 H 0.125116 19 H 0.095523 20 H 0.099510 21 H 0.100820 22 C -0.243497 23 H 0.086602 24 C -0.314757 25 H 0.093740 26 H 0.111646 27 H 0.138202 28 H 0.102260 29 C 0.016015 30 C -0.330691 31 H 0.104273 32 H 0.101820 33 H 0.107438 34 H 0.103023 35 H 0.101745 36 H 0.106592 37 H 0.106153 38 C -0.283413 39 H 0.114668 40 H 0.105684 41 H 0.105271 42 S 0.098983 43 S 0.068667 44 C -0.344079 45 C -0.330088 46 H 0.148382 47 H 0.148404 48 H 0.152779 49 H 0.153834 50 H 0.087456 51 H 0.110158 52 H 0.107992 53 H 0.107945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023422 2 C 0.077460 5 C -0.029364 6 C 0.441549 7 C -0.001750 8 C -0.088963 9 C -0.003770 10 C 0.062546 11 O -0.484968 12 C 0.117356 14 C 0.018743 15 C 0.009877 16 C 0.034136 17 C 0.017834 22 C -0.003035 24 C -0.001226 29 C 0.016015 30 C -0.019330 38 C -0.283413 42 S 0.098983 43 S 0.068667 44 C -0.047292 45 C -0.023476 APT charges: 1 1 C 0.055612 2 C 0.064677 3 H 0.017525 4 H -0.046510 5 C -0.057724 6 C 0.897686 7 C -0.117179 8 C -0.061960 9 C 0.024882 10 C 0.028487 11 O -0.859250 12 C 0.002543 13 H -0.025633 14 C 0.170713 15 C 0.059012 16 C 0.075721 17 C 0.164303 18 H 0.021619 19 H -0.080295 20 H -0.058337 21 H -0.058236 22 C 0.048467 23 H -0.095017 24 C 0.085885 25 H -0.057942 26 H 0.005732 27 H 0.033737 28 H -0.054819 29 C 0.104025 30 C 0.050671 31 H -0.039150 32 H -0.054767 33 H -0.012072 34 H -0.011994 35 H -0.036096 36 H -0.030693 37 H -0.011529 38 C 0.400371 39 H -0.067901 40 H -0.048533 41 H -0.039384 42 S -0.204271 43 S -0.298231 44 C 0.143612 45 C 0.136726 46 H -0.024645 47 H -0.043199 48 H -0.036603 49 H -0.003030 50 H -0.006846 51 H 0.004094 52 H -0.028504 53 H -0.025750 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026626 2 C -0.003224 5 C -0.057724 6 C 0.897686 7 C -0.154340 8 C -0.068806 9 C -0.025278 10 C -0.059430 11 O -0.859250 12 C 0.002543 14 C 0.075696 15 C 0.006803 16 C 0.017044 17 C 0.047730 22 C 0.027385 24 C -0.020105 29 C 0.104025 30 C -0.028112 38 C 0.400371 42 S -0.204271 43 S -0.298231 44 C 0.075768 45 C 0.097093 Electronic spatial extent (au): = 7664.9635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6623 Y= 1.2586 Z= 1.2754 Tot= 1.9103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.7991 YY= -145.7122 ZZ= -162.8045 XY= -7.0647 XZ= -2.0616 YZ= 1.4366 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9728 YY= 4.0598 ZZ= -13.0326 XY= -7.0647 XZ= -2.0616 YZ= 1.4366 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.7826 YYY= -1.1587 ZZZ= 2.1358 XYY= 22.8209 XXY= -28.8084 XXZ= -25.5956 XZZ= -11.9727 YZZ= 4.4414 YYZ= -10.4611 XYZ= 2.0323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6520.9225 YYYY= -2155.0430 ZZZZ= -1461.1930 XXXY= -186.0808 XXXZ= -43.1666 YYYX= -56.2447 YYYZ= 3.2760 ZZZX= -9.6250 ZZZY= 3.0598 XXYY= -1413.3633 XXZZ= -1413.8704 YYZZ= -602.0193 XXYZ= -6.7702 YYXZ= 5.7078 ZZXY= -8.6602 N-N= 2.569980964802D+03 E-N=-9.015532765232D+03 KE= 1.640898798267D+03 Exact polarizability: 342.633 -7.140 286.248 11.692 10.640 280.224 Approx polarizability: 372.670 -10.349 342.701 17.273 19.729 366.204 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 --- -7.2701 -0.0023 -0.0015 -0.0011 6.3229 19.6774 Low frequencies --- 48.9290 62.2993 94.3141 Diagonal vibrational polarizability: 26.7000701 46.4416096 18.4101892 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 -- 48.7819 62.1805 94.2326 Red. masses -- 3.8749 3.9538 5.5178 Frc consts -- 0.0054 0.0090 0.0289 IR Inten -- 2.0240 2.7479 1.4375 Dip. str. -- 165.5256 176.2984 60.8570 Rot. str. -- 5.3269 -5.5215 -6.5489 E-M angle -- 60.1089 120.9137 128.3170 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.08 -0.02 0.07 0.14 0.00 -0.01 0.06 2 6 0.01 0.05 0.01 -0.01 0.03 0.04 0.01 -0.01 0.05 3 1 0.06 0.04 0.13 0.01 0.01 0.22 0.03 -0.03 0.09 4 1 0.01 0.14 0.10 -0.06 0.16 0.18 -0.04 0.02 0.08 5 6 0.00 0.04 0.00 0.00 0.02 0.01 -0.01 -0.01 0.11 6 6 0.01 0.05 -0.01 0.03 0.00 0.00 0.03 -0.02 0.10 7 6 0.00 -0.01 0.01 0.03 -0.03 -0.05 0.06 0.03 -0.01 8 6 0.03 0.03 0.04 -0.03 0.07 0.08 -0.01 -0.02 -0.01 9 6 -0.02 0.04 -0.01 -0.03 0.04 -0.03 0.00 -0.04 0.14 10 6 0.01 0.01 -0.03 0.00 -0.04 0.03 -0.08 -0.03 -0.16 11 8 0.02 0.11 -0.04 0.05 -0.01 0.02 0.06 -0.10 0.17 12 6 0.06 0.00 0.02 0.01 0.03 0.06 0.00 0.00 -0.04 13 1 -0.03 0.01 0.02 0.05 -0.06 -0.06 0.13 0.03 -0.02 14 6 0.05 -0.05 -0.01 0.05 -0.04 -0.03 0.05 0.04 -0.06 15 6 0.11 -0.02 0.01 0.10 -0.07 0.04 0.06 0.04 -0.05 16 6 0.01 0.04 0.00 0.03 -0.01 0.04 -0.15 0.01 -0.05 17 6 0.02 0.04 0.02 0.03 0.01 0.03 -0.05 0.01 0.10 18 1 -0.01 0.07 -0.01 0.03 0.02 0.02 -0.25 0.03 -0.03 19 1 0.02 0.05 0.02 0.05 -0.01 0.06 -0.17 0.00 -0.08 20 1 0.03 0.07 0.04 0.04 0.02 0.02 -0.10 0.07 0.20 21 1 0.04 0.01 0.04 0.02 -0.01 0.04 0.05 -0.05 0.10 22 6 0.12 0.02 0.02 0.07 -0.01 0.10 0.01 0.00 -0.03 23 1 0.04 -0.09 -0.03 0.06 -0.08 -0.08 0.07 0.05 -0.08 24 6 0.10 -0.10 -0.03 0.03 -0.01 -0.02 -0.01 0.06 -0.12 25 1 0.14 -0.06 0.00 0.12 -0.09 0.03 0.06 0.06 -0.09 26 1 0.11 0.00 0.01 0.13 -0.09 0.05 0.10 0.04 -0.02 27 1 0.12 0.07 0.04 0.08 -0.02 0.14 0.02 -0.06 0.00 28 1 0.17 0.01 0.01 0.08 -0.01 0.13 -0.05 0.01 -0.03 29 6 0.05 -0.06 -0.01 0.01 0.01 -0.02 0.01 0.03 -0.07 30 6 -0.02 -0.08 -0.02 -0.05 0.05 -0.08 0.00 0.04 -0.08 31 1 0.10 -0.11 -0.03 -0.01 0.03 0.00 -0.05 0.05 -0.13 32 1 0.09 -0.15 -0.05 0.03 -0.04 -0.07 0.01 0.09 -0.14 33 1 0.15 -0.09 -0.03 0.06 -0.03 0.03 -0.02 0.07 -0.12 34 1 -0.05 -0.06 0.00 -0.06 0.06 -0.08 0.03 0.01 -0.04 35 1 -0.02 -0.11 -0.05 -0.04 0.03 -0.14 0.02 0.07 -0.12 36 1 -0.03 -0.08 -0.02 -0.09 0.09 -0.06 -0.06 0.03 -0.09 37 1 -0.02 -0.04 0.03 0.00 -0.01 -0.08 0.02 0.04 -0.03 38 6 -0.01 0.02 -0.01 -0.04 -0.03 0.02 -0.03 -0.01 -0.04 39 1 0.04 0.08 -0.02 0.03 0.07 0.00 0.07 -0.03 0.04 40 1 0.05 -0.01 -0.03 0.02 -0.06 0.04 0.04 -0.03 -0.20 41 1 -0.01 -0.02 -0.05 -0.01 -0.06 0.02 -0.15 -0.06 -0.26 42 16 -0.08 0.03 -0.01 -0.11 -0.01 0.01 -0.09 -0.12 0.06 43 16 0.00 0.00 -0.03 -0.06 -0.10 -0.02 0.10 0.12 -0.07 44 6 -0.24 -0.10 0.07 0.10 0.10 -0.19 -0.02 -0.05 0.07 45 6 -0.14 -0.16 -0.01 0.03 0.10 -0.12 0.04 0.06 -0.07 46 1 -0.32 -0.24 0.09 0.13 0.29 -0.26 -0.08 -0.11 0.07 47 1 -0.34 0.00 0.14 0.22 -0.05 -0.30 0.05 -0.01 0.18 48 1 -0.10 -0.26 -0.07 -0.02 0.21 -0.04 -0.03 0.04 -0.18 49 1 -0.19 -0.19 0.01 0.09 0.09 -0.19 0.11 0.12 -0.06 50 1 -0.01 0.02 0.03 -0.06 0.09 0.05 -0.04 -0.03 -0.01 51 1 -0.03 0.03 -0.03 -0.06 0.05 -0.05 0.04 -0.07 0.16 52 1 0.00 0.04 -0.02 0.00 0.04 -0.06 -0.04 -0.06 0.17 53 1 -0.03 0.03 0.01 -0.06 0.03 0.00 0.02 -0.03 0.12 4 5 6 A A A Frequencies -- 107.2897 139.0334 163.1801 Red. masses -- 3.9469 4.5441 4.0522 Frc consts -- 0.0268 0.0518 0.0636 IR Inten -- 2.7848 2.9954 1.4530 Dip. str. -- 103.5497 85.9502 35.5231 Rot. str. -- -1.5952 -9.2987 5.9584 E-M angle -- 97.6646 108.4937 66.6447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.03 -0.02 0.06 -0.05 0.05 0.00 0.01 2 6 0.00 0.02 -0.02 0.03 0.06 0.03 -0.01 0.03 0.01 3 1 0.01 0.01 0.08 -0.02 0.09 -0.08 0.11 0.01 0.03 4 1 -0.05 0.10 0.06 -0.05 0.01 -0.05 0.02 0.04 0.03 5 6 0.03 0.04 -0.02 0.06 0.08 0.02 -0.02 0.02 0.01 6 6 -0.04 0.07 0.02 0.03 -0.04 0.12 -0.01 -0.02 0.03 7 6 -0.05 0.06 0.12 0.04 -0.03 0.10 0.01 0.01 -0.04 8 6 -0.02 0.03 -0.02 -0.03 0.06 -0.07 0.06 -0.05 -0.06 9 6 0.07 0.08 -0.01 0.11 0.16 0.00 0.02 0.03 0.03 10 6 0.02 -0.08 -0.07 0.04 0.04 0.03 -0.03 0.00 -0.01 11 8 -0.09 0.10 -0.04 0.02 -0.18 0.20 0.02 -0.10 0.09 12 6 0.01 0.01 -0.03 -0.05 -0.07 0.00 0.10 -0.01 -0.10 13 1 -0.11 0.17 0.18 0.06 0.04 0.13 0.06 -0.03 -0.07 14 6 -0.03 0.04 0.04 0.02 -0.01 0.01 0.01 0.02 -0.02 15 6 0.00 0.10 -0.03 0.01 -0.02 0.00 -0.01 0.04 -0.07 16 6 0.02 -0.09 -0.08 0.06 -0.02 -0.05 -0.04 -0.03 -0.03 17 6 0.06 -0.01 -0.06 0.04 0.03 -0.11 -0.04 0.00 -0.05 18 1 -0.03 -0.12 -0.04 0.09 -0.08 -0.02 -0.03 -0.05 -0.01 19 1 0.04 -0.12 -0.14 0.06 -0.04 -0.10 -0.04 -0.04 -0.06 20 1 0.08 0.01 -0.06 0.02 -0.07 -0.19 -0.05 -0.04 -0.07 21 1 0.11 -0.01 -0.09 0.01 0.13 -0.19 -0.04 0.05 -0.09 22 6 0.03 0.08 -0.06 -0.08 -0.11 0.02 0.04 0.01 -0.13 23 1 -0.04 0.05 0.06 0.04 0.02 -0.01 -0.01 0.02 0.03 24 6 0.04 -0.11 -0.08 -0.09 -0.02 -0.12 0.11 0.00 0.10 25 1 0.01 0.09 -0.04 0.00 0.04 -0.07 -0.03 0.04 -0.05 26 1 -0.03 0.16 -0.02 0.08 -0.02 0.05 -0.06 0.06 -0.09 27 1 0.03 0.13 -0.06 -0.06 -0.20 0.05 0.03 0.01 -0.17 28 1 0.07 0.07 -0.12 -0.18 -0.08 0.02 0.03 0.02 -0.13 29 6 -0.01 -0.05 0.00 -0.05 -0.06 -0.02 0.11 0.01 -0.01 30 6 -0.06 -0.15 0.07 -0.06 -0.10 0.01 0.22 0.01 0.04 31 1 0.06 -0.18 -0.11 -0.15 -0.07 -0.15 0.34 -0.09 0.10 32 1 0.02 -0.14 -0.06 -0.05 0.04 -0.14 0.03 0.01 0.34 33 1 0.09 -0.05 -0.13 -0.10 0.01 -0.16 -0.01 0.07 -0.02 34 1 -0.08 -0.15 0.16 -0.01 -0.14 0.11 0.24 0.01 -0.03 35 1 -0.06 -0.16 0.08 -0.02 -0.02 -0.02 0.20 0.01 0.15 36 1 -0.06 -0.24 0.03 -0.14 -0.16 -0.02 0.33 0.01 0.04 37 1 -0.03 -0.02 0.22 0.03 -0.07 0.14 -0.01 0.05 -0.08 38 6 -0.01 -0.03 -0.01 0.02 0.04 0.02 -0.04 0.02 0.00 39 1 0.03 0.04 -0.03 0.03 0.02 0.05 0.00 0.03 0.01 40 1 0.06 -0.05 -0.11 -0.01 0.07 0.02 -0.03 0.02 -0.02 41 1 0.00 -0.12 -0.09 0.07 0.04 0.08 -0.03 -0.01 -0.01 42 16 -0.03 -0.11 0.06 0.00 0.09 -0.02 -0.07 0.01 0.01 43 16 -0.03 0.00 0.03 0.00 -0.02 -0.01 -0.14 -0.03 0.04 44 6 0.11 0.01 0.01 -0.06 0.03 -0.04 -0.02 0.04 -0.02 45 6 0.05 0.08 0.03 -0.04 -0.04 -0.02 -0.08 0.02 0.06 46 1 0.15 0.09 0.00 -0.08 0.02 -0.05 0.03 0.12 -0.03 47 1 0.20 -0.06 -0.01 -0.10 0.04 -0.06 0.00 -0.02 -0.10 48 1 0.01 0.13 0.05 0.00 -0.06 0.00 -0.05 0.04 0.12 49 1 0.10 0.11 0.03 -0.07 -0.08 -0.03 -0.10 0.00 0.06 50 1 -0.05 0.01 -0.02 -0.02 0.13 -0.11 0.02 -0.08 -0.06 51 1 0.04 0.11 -0.01 0.11 0.20 0.06 0.14 0.00 0.15 52 1 0.11 0.10 0.00 0.11 0.14 -0.04 -0.11 -0.05 0.02 53 1 0.10 0.04 -0.01 0.14 0.19 -0.04 0.05 0.15 -0.07 7 8 9 A A A Frequencies -- 168.1910 183.4478 195.7685 Red. masses -- 5.8854 3.9522 1.8785 Frc consts -- 0.0981 0.0784 0.0424 IR Inten -- 0.4257 0.2412 1.1225 Dip. str. -- 10.0983 5.2446 22.8749 Rot. str. -- -1.0196 -1.1500 -3.8835 E-M angle -- 113.4238 114.8390 120.8037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 0.01 -0.02 -0.05 0.00 -0.03 0.02 2 6 0.00 -0.01 0.08 -0.01 0.01 -0.03 -0.01 -0.03 0.01 3 1 0.04 -0.01 0.02 0.03 0.00 -0.07 0.00 -0.03 0.03 4 1 -0.03 -0.04 0.04 0.02 -0.02 -0.06 0.01 -0.02 0.02 5 6 0.01 -0.04 -0.04 0.03 0.03 -0.03 -0.01 -0.02 0.01 6 6 0.00 -0.04 -0.05 0.06 0.04 -0.06 -0.04 0.02 0.01 7 6 -0.01 -0.01 -0.03 0.05 -0.03 0.00 -0.03 0.01 0.04 8 6 0.00 -0.05 -0.04 0.01 -0.07 -0.03 -0.01 -0.04 0.03 9 6 -0.02 0.01 -0.10 0.00 0.00 -0.04 0.07 -0.01 0.05 10 6 0.03 0.01 0.15 0.03 -0.02 -0.05 -0.03 0.01 0.02 11 8 -0.03 0.01 -0.09 0.07 0.10 -0.09 -0.06 0.09 -0.04 12 6 0.01 -0.01 -0.07 -0.02 -0.14 0.03 0.00 -0.03 0.02 13 1 -0.01 -0.01 -0.03 0.00 -0.04 0.00 -0.05 0.07 0.07 14 6 -0.04 0.01 -0.01 0.06 -0.03 0.04 0.03 -0.03 -0.02 15 6 -0.09 0.02 -0.05 0.03 -0.05 0.03 0.09 -0.02 0.00 16 6 0.08 -0.07 0.03 0.06 0.07 0.01 -0.03 -0.05 -0.04 17 6 0.00 -0.07 -0.09 0.08 0.05 0.06 -0.04 -0.03 -0.07 18 1 0.17 -0.13 0.04 0.03 0.14 -0.03 -0.01 -0.10 -0.01 19 1 0.08 -0.07 0.02 0.09 0.08 0.07 -0.04 -0.06 -0.08 20 1 0.01 -0.16 -0.19 0.11 0.14 0.13 -0.06 -0.10 -0.11 21 1 -0.08 0.03 -0.13 0.12 -0.05 0.12 -0.05 0.04 -0.12 22 6 -0.04 0.01 -0.09 -0.05 -0.15 0.03 0.03 -0.03 0.03 23 1 -0.05 0.04 0.03 0.07 -0.03 0.04 0.03 -0.07 -0.05 24 6 0.00 0.00 0.02 -0.15 0.12 -0.06 -0.04 0.05 -0.01 25 1 -0.10 0.02 -0.03 0.01 0.01 -0.03 0.12 -0.02 -0.05 26 1 -0.12 0.03 -0.08 0.09 -0.05 0.07 0.13 0.00 0.04 27 1 -0.05 0.01 -0.13 -0.04 -0.21 0.05 0.04 -0.05 0.07 28 1 -0.04 0.01 -0.10 -0.13 -0.13 0.00 0.01 -0.03 0.02 29 6 0.00 0.00 -0.01 0.01 -0.04 0.04 0.01 0.00 -0.01 30 6 0.05 -0.01 0.02 0.13 -0.06 0.11 0.03 0.06 -0.06 31 1 0.06 -0.02 0.02 -0.30 0.10 -0.09 0.12 -0.12 -0.06 32 1 -0.02 0.02 0.09 -0.06 0.29 -0.12 -0.08 0.15 0.23 33 1 -0.05 0.02 -0.01 -0.24 0.10 -0.07 -0.19 0.16 -0.21 34 1 0.05 -0.01 -0.01 0.16 -0.08 0.08 0.24 -0.12 0.13 35 1 0.03 -0.02 0.08 0.12 -0.03 0.23 0.18 0.33 -0.26 36 1 0.12 -0.02 0.02 0.22 -0.11 0.10 -0.31 0.02 -0.10 37 1 0.01 0.00 -0.03 0.06 -0.03 0.00 -0.05 -0.05 0.10 38 6 0.03 0.02 0.14 -0.03 0.01 -0.02 -0.01 -0.01 0.01 39 1 -0.09 0.01 0.10 -0.02 -0.01 -0.01 -0.02 -0.03 0.01 40 1 -0.06 0.05 0.15 0.11 -0.06 -0.05 -0.08 0.04 0.01 41 1 0.08 0.02 0.24 -0.01 -0.08 -0.09 0.00 0.03 0.06 42 16 -0.15 0.05 0.16 -0.08 -0.03 0.02 0.01 0.02 -0.01 43 16 0.20 0.01 0.02 -0.06 0.05 0.01 0.00 0.00 0.01 44 6 -0.10 0.04 -0.01 -0.01 0.03 0.03 0.00 0.01 0.00 45 6 0.03 0.06 -0.17 -0.03 0.08 0.01 0.00 0.01 0.00 46 1 -0.24 0.01 -0.07 0.00 0.04 0.03 0.00 0.01 0.00 47 1 -0.03 0.06 0.09 0.03 0.02 0.04 -0.01 0.01 0.00 48 1 -0.10 0.09 -0.28 -0.06 0.10 0.01 0.00 0.01 0.00 49 1 0.16 0.07 -0.29 0.00 0.10 0.01 0.00 0.00 0.00 50 1 -0.03 -0.06 -0.04 0.03 -0.04 -0.04 -0.01 -0.05 0.04 51 1 0.01 0.01 -0.05 0.02 -0.02 -0.05 0.20 -0.03 0.20 52 1 -0.06 -0.05 -0.15 -0.02 -0.01 -0.04 -0.06 -0.08 0.07 53 1 -0.04 0.09 -0.12 -0.02 0.02 -0.03 0.14 0.10 -0.07 10 11 12 A A A Frequencies -- 203.3678 232.2288 243.1816 Red. masses -- 1.8785 1.6792 3.6133 Frc consts -- 0.0458 0.0534 0.1259 IR Inten -- 0.1768 0.5678 0.2690 Dip. str. -- 3.4689 9.7549 4.4134 Rot. str. -- -4.7690 0.3133 -1.1794 E-M angle -- 133.1263 88.1738 118.7919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.06 0.00 0.02 0.06 0.02 -0.11 -0.08 2 6 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.01 3 1 -0.03 0.03 -0.08 0.01 -0.01 0.10 -0.08 -0.04 -0.20 4 1 -0.02 -0.03 -0.06 -0.01 0.07 0.07 0.12 -0.22 -0.15 5 6 0.01 0.04 0.01 -0.02 -0.02 -0.02 0.06 -0.07 -0.02 6 6 0.00 0.02 0.01 0.02 -0.03 -0.03 0.08 -0.06 -0.02 7 6 -0.02 -0.03 0.00 0.03 0.02 -0.02 0.09 0.00 0.04 8 6 -0.01 0.03 -0.06 -0.01 0.01 0.04 0.03 -0.06 0.06 9 6 0.00 0.04 0.00 -0.08 -0.03 -0.07 0.06 -0.09 -0.01 10 6 0.04 -0.02 -0.02 -0.02 0.01 0.01 0.03 -0.03 -0.02 11 8 0.02 0.02 0.02 0.03 -0.06 -0.01 0.07 -0.06 -0.03 12 6 -0.02 0.00 -0.03 0.00 0.02 0.02 0.00 0.04 0.05 13 1 -0.01 -0.03 0.00 0.03 0.01 -0.02 0.07 0.03 0.06 14 6 -0.04 -0.04 -0.02 0.01 0.05 0.02 0.02 0.05 0.04 15 6 -0.03 -0.03 -0.02 0.04 0.06 0.01 -0.01 0.06 0.03 16 6 0.05 0.05 0.04 -0.02 0.01 0.01 0.05 -0.04 -0.04 17 6 0.07 0.04 0.08 -0.04 -0.01 -0.01 0.06 -0.07 -0.02 18 1 0.02 0.10 0.02 0.01 0.02 -0.01 0.07 -0.03 -0.05 19 1 0.06 0.06 0.08 -0.02 0.02 0.03 0.05 -0.02 -0.02 20 1 0.10 0.12 0.13 -0.04 -0.03 -0.03 0.04 -0.06 0.01 21 1 0.10 -0.04 0.13 -0.07 0.01 -0.01 0.06 -0.08 -0.01 22 6 -0.06 -0.05 -0.01 -0.01 0.02 0.03 -0.01 0.06 0.03 23 1 -0.03 -0.02 -0.02 0.02 0.04 0.01 0.03 0.10 0.05 24 6 0.02 -0.07 0.11 0.00 0.03 -0.05 0.08 -0.06 0.00 25 1 -0.03 -0.02 -0.05 0.07 0.08 -0.07 -0.01 0.06 0.03 26 1 -0.01 -0.02 -0.01 0.09 0.09 0.06 -0.01 0.05 0.03 27 1 -0.06 -0.09 -0.02 0.00 -0.05 0.05 -0.01 0.06 0.02 28 1 -0.10 -0.03 0.01 -0.08 0.03 0.03 0.00 0.06 0.02 29 6 -0.03 -0.02 -0.01 0.00 0.02 0.01 0.00 0.02 0.03 30 6 -0.04 0.03 -0.06 -0.01 -0.06 0.09 -0.13 0.02 -0.02 31 1 0.41 -0.28 0.08 0.31 -0.32 -0.16 0.12 -0.09 -0.01 32 1 -0.13 -0.06 0.54 -0.10 0.15 0.38 0.05 -0.14 0.00 33 1 -0.16 0.09 -0.15 -0.21 0.26 -0.43 0.15 -0.03 -0.01 34 1 0.04 -0.04 0.02 -0.03 -0.05 0.14 -0.06 -0.04 0.14 35 1 0.03 0.14 -0.19 -0.03 -0.06 0.14 -0.04 0.12 -0.23 36 1 -0.21 0.04 -0.06 0.02 -0.14 0.05 -0.38 0.00 -0.05 37 1 -0.03 -0.03 0.00 0.06 0.04 -0.02 0.16 0.00 0.07 38 6 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.00 -0.01 39 1 0.01 -0.01 0.00 0.00 0.03 -0.02 -0.03 -0.10 0.03 40 1 0.10 -0.05 -0.01 -0.05 0.01 0.03 0.03 -0.01 -0.03 41 1 0.01 -0.04 -0.06 -0.01 0.03 0.03 0.02 -0.07 0.00 42 16 -0.01 -0.03 0.01 0.02 -0.01 -0.01 -0.07 0.05 -0.03 43 16 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.08 0.07 0.02 44 6 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.08 0.08 0.04 45 6 0.01 0.01 -0.01 0.01 -0.02 0.00 -0.07 0.13 -0.01 46 1 0.00 -0.02 0.01 0.00 -0.03 0.00 -0.09 0.00 0.07 47 1 0.02 -0.01 0.03 0.00 -0.01 0.00 -0.08 0.12 0.11 48 1 0.00 0.01 -0.02 0.01 -0.02 -0.01 -0.14 0.17 -0.04 49 1 0.03 0.02 -0.01 0.00 -0.01 0.01 0.00 0.16 -0.05 50 1 -0.01 0.06 -0.07 -0.01 0.01 0.04 0.08 -0.10 0.12 51 1 -0.03 0.05 -0.03 -0.15 -0.01 -0.15 -0.01 -0.09 -0.10 52 1 0.04 0.06 0.00 0.00 0.01 -0.09 0.14 -0.02 0.04 53 1 -0.01 0.01 0.03 -0.13 -0.08 0.01 0.06 -0.21 0.05 13 14 15 A A A Frequencies -- 254.4713 262.4794 273.9137 Red. masses -- 2.3720 2.1105 2.1531 Frc consts -- 0.0905 0.0857 0.0952 IR Inten -- 1.4872 0.4813 3.1905 Dip. str. -- 23.3153 7.3148 46.4684 Rot. str. -- 8.3050 -3.5074 -6.8674 E-M angle -- 36.6556 138.4366 108.8613 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.04 0.00 0.07 0.09 -0.03 -0.02 -0.06 2 6 0.03 0.02 0.02 0.03 0.03 -0.02 0.01 -0.02 0.00 3 1 0.07 0.00 0.08 0.08 0.00 0.21 -0.08 0.01 -0.11 4 1 -0.01 0.06 0.06 -0.07 0.20 0.16 -0.01 -0.09 -0.08 5 6 0.01 -0.03 -0.01 0.03 -0.01 -0.03 0.02 -0.01 0.02 6 6 0.01 -0.02 -0.02 0.05 -0.05 -0.02 0.04 0.00 0.00 7 6 0.01 -0.01 0.01 0.04 -0.05 0.03 0.04 -0.02 -0.02 8 6 0.02 -0.01 -0.01 -0.02 -0.01 0.00 -0.02 0.04 -0.02 9 6 -0.03 -0.07 -0.01 0.05 -0.07 0.02 0.09 -0.03 0.09 10 6 0.04 -0.01 -0.10 0.00 0.05 0.03 -0.04 0.04 0.01 11 8 -0.03 -0.02 -0.04 0.06 -0.02 -0.03 0.10 0.10 -0.03 12 6 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.03 0.02 0.01 13 1 0.00 0.01 0.02 0.02 -0.02 0.04 0.06 -0.03 -0.03 14 6 -0.01 0.00 0.01 -0.03 0.00 0.03 0.01 0.00 -0.02 15 6 -0.03 0.00 0.00 -0.09 0.01 -0.01 0.02 0.00 0.00 16 6 -0.04 -0.03 -0.05 0.05 0.12 0.04 -0.03 0.02 -0.03 17 6 0.03 -0.02 0.05 -0.04 0.04 -0.05 -0.07 0.00 -0.08 18 1 -0.11 -0.05 -0.01 0.14 0.19 -0.05 0.03 0.01 -0.04 19 1 -0.07 -0.04 -0.12 0.07 0.16 0.17 -0.03 0.03 0.00 20 1 0.04 0.07 0.14 -0.07 -0.06 -0.12 -0.13 -0.13 -0.16 21 1 0.11 -0.12 0.10 -0.15 0.13 -0.07 -0.14 0.13 -0.16 22 6 -0.03 -0.01 -0.01 -0.01 0.04 -0.05 -0.05 -0.03 0.04 23 1 -0.01 0.02 0.02 -0.03 0.06 0.07 0.03 0.02 -0.05 24 6 -0.02 0.01 -0.01 -0.04 -0.01 0.01 0.02 -0.04 0.03 25 1 -0.05 0.01 0.01 -0.11 0.00 0.05 0.04 0.02 -0.06 26 1 -0.04 0.00 -0.01 -0.15 0.01 -0.06 0.09 0.01 0.05 27 1 -0.03 -0.03 -0.03 -0.02 0.10 -0.08 -0.04 -0.10 0.05 28 1 -0.04 0.00 -0.01 0.06 0.03 -0.07 -0.11 -0.01 0.06 29 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.01 30 6 -0.03 0.01 -0.01 -0.02 -0.01 0.00 -0.04 -0.01 0.00 31 1 -0.02 -0.01 -0.02 -0.10 0.03 0.02 0.14 -0.08 0.02 32 1 -0.01 0.04 0.00 -0.01 -0.01 -0.07 -0.03 -0.08 0.13 33 1 -0.04 0.02 -0.03 -0.01 -0.05 0.06 0.01 0.00 -0.03 34 1 0.02 -0.04 0.07 0.12 -0.14 0.17 -0.24 0.17 -0.23 35 1 0.02 0.08 -0.11 0.09 0.19 -0.16 -0.20 -0.29 0.22 36 1 -0.16 -0.01 -0.03 -0.29 -0.06 -0.04 0.32 0.07 0.06 37 1 0.02 -0.02 0.03 0.09 -0.06 0.06 0.06 0.00 -0.03 38 6 0.04 0.03 0.01 0.00 0.01 -0.03 0.00 0.00 0.00 39 1 0.02 0.04 0.00 0.07 0.07 -0.06 0.00 -0.06 0.02 40 1 0.15 0.03 -0.17 -0.04 -0.01 0.08 -0.11 0.04 0.03 41 1 -0.03 -0.08 -0.18 0.02 0.09 0.05 -0.01 0.08 0.05 42 16 -0.04 0.07 0.04 -0.01 -0.04 0.01 -0.03 -0.02 0.04 43 16 0.04 0.03 0.03 -0.02 0.01 -0.03 0.00 0.01 0.00 44 6 0.03 0.06 -0.12 0.02 -0.03 0.00 0.02 0.00 -0.04 45 6 -0.02 -0.13 0.11 0.00 -0.02 0.01 -0.01 -0.05 0.04 46 1 0.13 0.28 -0.16 0.03 -0.01 0.00 0.07 0.11 -0.07 47 1 0.04 -0.09 -0.35 0.03 -0.04 -0.01 0.05 -0.07 -0.14 48 1 0.21 -0.24 0.25 0.02 -0.03 0.02 0.07 -0.09 0.09 49 1 -0.25 -0.28 0.17 -0.01 -0.01 0.04 -0.09 -0.10 0.07 50 1 0.00 -0.03 0.00 -0.08 -0.08 0.02 0.01 0.08 -0.03 51 1 -0.03 -0.09 -0.05 0.24 -0.17 0.17 0.09 -0.03 0.10 52 1 -0.03 -0.07 -0.01 -0.16 -0.19 0.07 0.10 0.01 0.16 53 1 -0.06 -0.08 0.02 0.09 0.09 -0.10 0.16 -0.10 0.06 16 17 18 A A A Frequencies -- 277.7435 290.5902 304.2486 Red. masses -- 2.5122 2.5092 3.0262 Frc consts -- 0.1142 0.1248 0.1650 IR Inten -- 3.2402 4.3980 0.8487 Dip. str. -- 46.5413 60.3778 11.1288 Rot. str. -- 5.2362 18.9058 4.1331 E-M angle -- 73.1716 58.8003 59.5390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.16 -0.06 -0.03 -0.02 -0.06 -0.05 -0.01 2 6 0.02 0.00 0.03 -0.04 0.00 0.05 -0.04 -0.05 -0.04 3 1 0.08 -0.06 0.34 -0.10 0.03 -0.11 -0.10 -0.05 -0.03 4 1 -0.18 0.24 0.27 0.01 -0.13 -0.08 0.01 -0.06 -0.04 5 6 0.03 -0.04 0.02 -0.01 0.04 0.04 0.00 0.00 -0.03 6 6 0.02 -0.03 0.00 0.06 0.01 0.01 -0.06 0.01 0.00 7 6 0.01 -0.04 0.00 0.04 -0.05 -0.05 -0.06 0.00 -0.03 8 6 -0.06 0.04 -0.02 -0.05 -0.05 0.05 -0.06 -0.03 0.07 9 6 0.07 -0.06 0.06 -0.06 0.09 -0.04 0.08 0.01 0.02 10 6 0.03 -0.05 -0.03 -0.03 -0.04 -0.03 0.04 -0.04 0.05 11 8 0.02 0.03 -0.03 0.16 0.07 0.04 -0.08 -0.09 0.05 12 6 -0.02 0.00 -0.04 -0.04 -0.01 0.02 -0.03 0.03 0.02 13 1 0.03 -0.02 0.01 0.07 -0.15 -0.10 -0.04 -0.01 -0.04 14 6 -0.03 -0.02 -0.03 -0.02 -0.01 0.02 -0.03 -0.03 -0.04 15 6 -0.04 -0.02 -0.03 -0.04 0.01 0.00 0.04 -0.04 0.01 16 6 0.01 -0.08 -0.03 -0.04 -0.07 -0.05 0.13 0.05 0.06 17 6 0.06 -0.06 0.03 0.03 0.00 0.01 0.07 -0.01 0.01 18 1 -0.04 -0.10 0.00 -0.10 -0.11 0.00 0.20 0.13 -0.03 19 1 -0.01 -0.09 -0.09 -0.04 -0.11 -0.13 0.17 0.08 0.19 20 1 0.06 0.01 0.09 0.03 0.05 0.05 0.11 0.01 -0.01 21 1 0.13 -0.12 0.05 0.11 -0.03 -0.01 0.03 -0.04 0.04 22 6 -0.02 -0.01 -0.03 0.04 0.09 -0.02 0.12 0.10 0.02 23 1 -0.01 0.01 -0.04 -0.01 0.04 0.03 -0.02 -0.08 -0.08 24 6 -0.05 0.00 0.03 -0.04 -0.03 0.02 -0.05 0.01 -0.02 25 1 -0.04 -0.03 -0.01 -0.02 -0.04 0.05 0.07 -0.12 0.08 26 1 -0.05 -0.03 -0.04 -0.09 0.02 -0.03 -0.02 -0.05 -0.04 27 1 -0.02 -0.01 -0.03 0.03 0.24 -0.03 0.11 0.27 0.04 28 1 -0.02 -0.01 -0.02 0.20 0.05 -0.07 0.29 0.06 0.00 29 6 -0.03 -0.01 -0.03 -0.04 -0.02 0.02 -0.03 0.00 -0.03 30 6 0.01 -0.01 -0.01 -0.01 -0.03 0.04 0.03 -0.02 0.01 31 1 0.05 -0.04 0.03 -0.01 -0.04 0.02 0.04 -0.08 -0.04 32 1 -0.08 0.03 0.16 -0.05 -0.03 0.06 -0.08 0.06 0.12 33 1 -0.14 0.03 -0.04 -0.05 -0.02 0.00 -0.13 0.07 -0.12 34 1 -0.13 0.11 -0.20 0.05 -0.08 0.06 -0.03 0.05 -0.13 35 1 -0.11 -0.21 0.19 0.02 0.04 0.03 -0.05 -0.12 0.20 36 1 0.30 0.05 0.04 -0.06 -0.05 0.02 0.26 0.00 0.04 37 1 0.02 -0.04 0.01 0.03 0.02 -0.13 -0.09 0.00 -0.05 38 6 0.00 -0.02 0.00 -0.03 -0.01 0.03 -0.03 -0.03 -0.03 39 1 0.07 0.04 -0.02 -0.05 -0.04 0.08 -0.05 -0.07 -0.03 40 1 0.06 -0.02 -0.07 -0.01 0.01 -0.07 0.02 -0.09 0.09 41 1 0.01 -0.09 -0.05 -0.05 -0.07 -0.03 0.05 -0.07 0.09 42 16 0.04 0.07 -0.07 0.03 0.02 -0.02 -0.04 -0.02 -0.03 43 16 -0.01 0.02 0.01 0.02 0.00 0.00 0.03 0.11 -0.02 44 6 -0.04 0.04 0.04 0.01 0.00 -0.02 0.01 0.02 -0.05 45 6 -0.01 0.07 -0.03 0.01 -0.02 -0.01 -0.02 -0.03 0.05 46 1 -0.08 -0.09 0.08 0.01 0.01 -0.02 0.08 0.10 -0.05 47 1 -0.09 0.12 0.13 0.00 0.00 -0.04 0.02 -0.04 -0.14 48 1 -0.07 0.10 -0.06 0.03 -0.03 0.01 0.09 -0.11 0.09 49 1 0.06 0.10 -0.06 -0.01 -0.04 0.00 -0.14 -0.09 0.10 50 1 -0.13 0.04 -0.06 -0.05 -0.12 0.10 -0.03 -0.08 0.11 51 1 0.09 -0.07 0.07 0.18 0.02 0.20 0.16 -0.01 0.11 52 1 0.06 -0.04 0.11 -0.33 -0.15 -0.17 0.00 -0.03 0.05 53 1 0.10 -0.09 0.04 -0.07 0.46 -0.22 0.14 0.06 -0.06 19 20 21 A A A Frequencies -- 306.2638 318.3134 338.5465 Red. masses -- 1.8806 1.9357 2.0965 Frc consts -- 0.1039 0.1156 0.1416 IR Inten -- 0.7678 0.0742 2.3112 Dip. str. -- 10.0009 0.9306 27.2353 Rot. str. -- 1.6916 -0.8862 4.9139 E-M angle -- 83.5780 115.4493 33.7038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.08 0.01 0.03 -0.07 0.00 0.00 -0.02 2 6 -0.03 -0.04 0.03 0.03 0.02 -0.01 0.01 0.01 0.01 3 1 0.05 -0.08 0.15 -0.03 0.06 -0.12 0.01 0.02 -0.05 4 1 -0.06 0.04 0.12 0.03 -0.04 -0.10 0.01 -0.03 -0.03 5 6 -0.01 -0.01 0.02 0.01 0.01 0.00 0.02 -0.01 -0.01 6 6 0.02 0.00 0.03 0.01 -0.02 0.01 0.03 -0.04 0.04 7 6 0.02 -0.01 0.04 0.00 -0.06 0.01 0.03 -0.02 0.18 8 6 -0.02 -0.07 0.01 0.01 0.04 -0.02 -0.01 -0.04 -0.01 9 6 -0.01 0.09 -0.05 0.02 -0.03 0.03 -0.09 -0.03 -0.08 10 6 -0.05 -0.01 0.04 0.01 0.03 -0.04 0.02 0.01 -0.02 11 8 0.05 0.05 0.02 0.03 0.00 0.01 -0.02 -0.02 0.00 12 6 0.00 -0.06 -0.02 0.00 0.01 0.00 -0.01 -0.04 -0.01 13 1 0.02 0.01 0.05 0.01 -0.05 0.01 -0.03 0.18 0.28 14 6 0.01 0.00 0.02 -0.02 -0.05 -0.01 0.03 -0.01 0.01 15 6 -0.01 0.02 -0.02 -0.01 -0.05 0.00 0.09 0.06 -0.03 16 6 0.01 -0.01 0.00 -0.04 0.00 -0.03 0.01 0.03 -0.01 17 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.01 0.00 0.01 -0.01 18 1 0.05 0.00 -0.02 -0.06 -0.02 0.00 0.02 0.04 -0.02 19 1 0.03 0.00 0.04 -0.06 0.00 -0.07 0.01 0.04 0.01 20 1 -0.03 -0.08 -0.07 -0.05 -0.01 -0.02 -0.01 -0.02 -0.03 21 1 -0.05 0.03 -0.06 -0.03 0.03 -0.02 -0.02 0.02 -0.02 22 6 0.00 -0.01 -0.05 0.12 0.10 -0.03 0.05 0.02 -0.03 23 1 0.01 0.03 0.03 -0.01 -0.04 -0.02 0.05 0.02 -0.03 24 6 -0.01 0.00 0.06 -0.11 0.05 0.01 -0.06 0.02 0.08 25 1 -0.02 0.04 -0.02 0.00 -0.13 0.12 0.11 0.06 -0.09 26 1 -0.02 0.04 -0.02 -0.12 -0.06 -0.08 0.11 0.12 0.01 27 1 0.00 0.01 -0.05 0.10 0.31 -0.04 0.06 0.04 0.02 28 1 0.01 -0.02 -0.10 0.34 0.04 -0.06 0.05 0.01 -0.10 29 6 0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.02 -0.01 30 6 0.02 0.02 -0.03 0.00 -0.02 0.01 -0.03 0.06 -0.07 31 1 -0.05 0.09 0.09 -0.07 -0.01 -0.01 -0.02 0.06 0.10 32 1 0.00 -0.01 0.00 -0.10 0.17 0.12 -0.07 0.04 0.12 33 1 -0.01 -0.05 0.13 -0.23 0.08 -0.08 -0.12 -0.01 0.09 34 1 0.06 -0.01 0.00 0.03 -0.04 0.04 -0.20 0.21 -0.30 35 1 0.06 0.08 -0.11 0.02 0.03 0.00 -0.15 -0.19 0.03 36 1 -0.07 0.05 -0.02 -0.04 -0.04 0.00 0.22 0.21 0.01 37 1 0.04 -0.01 0.05 0.00 -0.06 0.01 0.07 -0.15 0.32 38 6 -0.04 -0.02 -0.01 0.03 0.02 0.00 0.01 0.02 0.00 39 1 0.00 -0.04 0.02 0.02 0.01 0.00 0.00 0.01 0.02 40 1 -0.11 -0.02 0.07 0.03 0.05 -0.05 0.04 0.01 -0.03 41 1 0.00 0.01 0.11 -0.01 0.04 -0.07 0.00 0.00 -0.04 42 16 0.00 -0.02 -0.04 0.00 0.01 0.04 0.00 -0.01 0.01 43 16 0.01 0.06 -0.03 -0.01 -0.05 0.02 -0.01 -0.01 -0.01 44 6 0.02 0.00 -0.03 -0.01 0.00 0.02 0.00 -0.01 0.01 45 6 -0.01 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 46 1 0.06 0.04 -0.03 -0.04 -0.02 0.00 0.00 -0.01 0.00 47 1 0.02 -0.03 -0.08 0.00 0.01 0.04 0.01 -0.01 0.01 48 1 0.06 -0.08 0.05 -0.04 0.05 -0.03 -0.01 0.01 -0.01 49 1 -0.08 -0.05 0.08 0.06 0.03 -0.05 0.01 0.01 0.00 50 1 -0.04 -0.03 -0.03 0.03 0.00 0.01 -0.01 -0.06 0.01 51 1 -0.36 0.26 -0.32 -0.22 0.04 -0.21 0.02 -0.10 -0.02 52 1 0.39 0.35 -0.06 0.29 0.19 0.13 -0.23 -0.17 -0.17 53 1 -0.06 -0.26 0.19 0.00 -0.37 0.23 -0.16 0.17 -0.12 22 23 24 A A A Frequencies -- 356.8059 370.2976 377.1665 Red. masses -- 2.9203 3.2787 2.9717 Frc consts -- 0.2190 0.2649 0.2491 IR Inten -- 6.2819 3.9913 0.9620 Dip. str. -- 70.2369 43.0006 10.1756 Rot. str. -- -10.1902 -2.0298 2.1834 E-M angle -- 124.1002 94.5892 71.5715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.05 0.13 -0.03 0.01 0.01 -0.10 0.05 2 6 0.01 -0.03 0.03 0.07 0.01 0.05 -0.01 -0.05 0.05 3 1 -0.14 0.03 -0.11 0.15 -0.01 -0.01 0.01 -0.09 0.05 4 1 -0.09 -0.10 -0.07 0.10 -0.06 0.02 0.02 -0.08 0.05 5 6 0.00 -0.08 0.03 -0.03 -0.06 0.09 0.03 -0.03 0.00 6 6 0.03 -0.09 0.00 -0.04 -0.04 0.10 0.02 -0.03 -0.02 7 6 0.05 -0.06 0.11 -0.05 -0.06 0.00 0.04 -0.02 0.05 8 6 -0.02 0.21 -0.09 0.13 0.02 -0.03 0.00 -0.07 0.06 9 6 -0.01 0.02 -0.04 -0.08 0.05 0.00 0.11 0.14 -0.05 10 6 -0.05 -0.02 0.05 0.10 -0.03 -0.02 -0.06 0.07 -0.03 11 8 0.01 0.00 -0.07 0.02 0.12 0.05 -0.05 -0.03 -0.07 12 6 0.00 0.10 -0.04 0.07 0.06 -0.01 0.01 0.01 0.01 13 1 0.01 0.19 0.23 0.04 -0.11 -0.03 0.01 0.09 0.10 14 6 0.01 -0.01 -0.06 -0.05 -0.03 0.01 0.01 0.01 -0.01 15 6 0.02 -0.05 -0.01 -0.09 -0.06 0.02 -0.11 -0.08 0.03 16 6 -0.05 -0.03 0.06 0.07 -0.01 0.05 -0.06 0.09 -0.03 17 6 -0.03 -0.06 0.08 -0.05 -0.11 -0.03 0.01 0.02 0.06 18 1 -0.05 -0.02 0.05 0.18 0.05 -0.03 -0.08 0.12 -0.04 19 1 -0.07 -0.01 0.06 0.01 0.07 0.17 -0.06 0.10 0.00 20 1 -0.04 -0.03 0.12 -0.06 -0.26 -0.17 -0.03 0.09 0.19 21 1 -0.01 -0.10 0.10 -0.17 0.04 -0.11 0.08 -0.08 0.11 22 6 0.03 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 23 1 0.04 0.01 -0.10 -0.06 -0.03 0.05 0.02 0.05 0.01 24 6 0.03 0.02 0.01 -0.01 0.07 -0.10 0.05 0.01 -0.10 25 1 0.02 -0.07 0.03 -0.09 -0.08 0.06 -0.18 -0.08 0.19 26 1 0.01 -0.08 -0.03 -0.13 -0.07 -0.02 -0.20 -0.20 -0.08 27 1 0.02 0.01 0.01 -0.03 0.00 -0.08 -0.03 0.08 -0.05 28 1 0.04 0.02 0.09 0.00 0.01 0.07 0.08 -0.02 0.05 29 6 0.00 0.04 -0.04 0.03 0.02 0.01 0.02 0.03 -0.02 30 6 0.08 -0.03 0.07 -0.07 0.02 -0.02 0.00 0.03 -0.04 31 1 -0.01 0.10 0.04 -0.02 -0.09 -0.17 0.14 -0.14 -0.15 32 1 0.04 -0.02 -0.07 0.01 0.20 -0.01 0.02 0.03 0.03 33 1 0.08 -0.03 0.10 -0.10 0.16 -0.25 0.02 0.11 -0.23 34 1 0.19 -0.14 0.26 -0.17 0.10 -0.07 -0.08 0.10 -0.15 35 1 0.14 0.16 0.09 -0.12 -0.12 -0.03 -0.07 -0.10 0.04 36 1 -0.03 -0.20 -0.02 -0.01 0.06 0.00 0.16 0.08 0.00 37 1 0.10 -0.22 0.29 -0.11 -0.03 -0.06 0.07 -0.09 0.13 38 6 -0.02 -0.03 0.01 0.04 0.01 -0.02 -0.01 0.03 0.01 39 1 0.00 -0.05 0.04 0.09 0.01 0.04 -0.03 -0.07 0.06 40 1 -0.09 -0.03 0.07 0.17 -0.07 -0.02 -0.06 0.07 -0.04 41 1 -0.03 0.02 0.07 0.05 -0.06 -0.08 -0.06 0.07 -0.03 42 16 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 0.03 0.03 0.07 43 16 0.00 0.04 0.00 -0.02 0.03 0.00 -0.04 -0.03 -0.05 44 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 -0.02 0.02 45 6 -0.02 0.00 0.01 -0.02 0.02 0.02 0.02 -0.01 -0.01 46 1 0.04 0.03 -0.01 0.04 0.00 0.03 -0.04 -0.02 -0.01 47 1 0.00 -0.01 -0.05 0.00 0.01 0.01 0.02 -0.01 0.03 48 1 0.01 -0.02 0.02 -0.01 0.02 0.03 0.02 -0.01 -0.02 49 1 -0.04 -0.01 0.02 -0.02 0.02 0.03 0.02 0.01 0.02 50 1 0.01 0.29 -0.13 0.16 0.06 -0.04 0.02 -0.02 0.04 51 1 0.01 0.10 0.09 -0.07 0.09 0.08 0.08 0.27 0.09 52 1 -0.03 -0.04 -0.14 -0.13 -0.06 -0.16 0.15 0.13 -0.14 53 1 0.00 0.14 -0.11 -0.14 0.22 -0.04 0.18 0.19 -0.15 25 26 27 A A A Frequencies -- 386.1976 395.1094 416.7560 Red. masses -- 2.3546 5.2605 2.6270 Frc consts -- 0.2069 0.4839 0.2688 IR Inten -- 0.9342 2.6296 1.1696 Dip. str. -- 9.6503 26.5507 11.1965 Rot. str. -- 0.0009 4.7711 3.2493 E-M angle -- 89.9791 69.8712 70.8000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.02 -0.02 -0.05 0.02 -0.09 0.05 -0.02 2 6 0.01 0.04 -0.01 0.00 -0.04 0.03 -0.03 0.04 0.01 3 1 0.05 0.05 -0.03 -0.02 -0.06 0.03 -0.15 0.10 -0.10 4 1 0.04 0.04 -0.02 -0.06 -0.06 0.04 -0.01 -0.05 -0.08 5 6 0.02 0.04 0.00 -0.02 -0.09 0.04 0.00 0.04 0.01 6 6 0.02 0.04 -0.01 -0.04 -0.03 0.04 0.01 0.00 0.05 7 6 0.03 0.01 0.01 -0.07 -0.01 -0.07 0.01 -0.03 0.08 8 6 0.04 0.01 -0.02 -0.03 0.03 -0.01 -0.08 0.01 0.06 9 6 -0.03 -0.05 0.02 -0.01 -0.01 -0.01 -0.09 -0.09 0.01 10 6 -0.01 0.07 0.15 0.11 0.05 -0.03 0.04 -0.04 -0.03 11 8 -0.01 0.00 -0.01 0.02 0.04 0.04 0.01 0.04 0.03 12 6 0.03 -0.02 0.00 -0.03 0.06 -0.02 -0.04 0.01 0.02 13 1 0.01 0.00 0.01 0.02 -0.09 -0.12 0.01 0.05 0.12 14 6 0.03 0.00 0.02 -0.06 -0.01 -0.05 -0.01 0.00 0.01 15 6 -0.05 -0.04 0.03 0.11 0.06 -0.05 -0.08 -0.04 0.03 16 6 -0.01 -0.14 0.00 0.08 -0.02 -0.02 0.06 -0.02 -0.02 17 6 0.07 0.02 0.04 0.04 -0.14 0.01 0.01 0.01 -0.06 18 1 -0.10 -0.37 0.20 0.15 -0.02 -0.05 0.07 0.00 -0.04 19 1 -0.05 -0.24 -0.29 -0.03 0.07 0.01 0.08 -0.02 0.00 20 1 0.11 0.11 0.08 0.04 -0.12 0.03 0.02 -0.06 -0.14 21 1 0.17 -0.04 0.05 0.04 -0.15 0.02 -0.04 0.08 -0.10 22 6 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.04 0.00 0.03 23 1 0.02 0.02 0.04 -0.05 -0.07 -0.10 0.00 0.04 0.02 24 6 -0.01 0.02 -0.02 -0.03 -0.01 0.08 0.08 -0.06 -0.12 25 1 -0.10 -0.03 0.12 0.22 0.04 -0.24 -0.11 -0.04 0.09 26 1 -0.11 -0.09 -0.04 0.24 0.18 0.08 -0.10 -0.10 -0.01 27 1 0.00 0.04 -0.05 0.01 -0.10 0.09 -0.05 0.03 0.00 28 1 0.07 -0.03 -0.01 -0.14 0.05 0.03 0.00 -0.01 0.07 29 6 0.02 -0.01 0.01 -0.05 0.01 -0.02 0.00 0.00 -0.01 30 6 -0.04 0.01 -0.03 0.01 -0.04 0.07 0.17 0.07 -0.03 31 1 0.03 -0.04 -0.04 -0.11 0.15 0.13 0.11 -0.18 -0.16 32 1 -0.01 0.08 0.06 -0.01 -0.09 -0.07 0.05 -0.13 -0.10 33 1 -0.07 0.05 -0.09 0.04 -0.11 0.23 0.18 0.03 -0.18 34 1 -0.10 0.06 -0.06 0.13 -0.15 0.22 0.28 0.00 -0.15 35 1 -0.06 -0.08 -0.06 0.07 0.13 0.08 0.19 0.19 0.06 36 1 -0.02 0.05 0.00 -0.09 -0.18 0.00 0.22 0.14 0.01 37 1 0.01 0.01 0.00 -0.10 0.05 -0.14 0.00 -0.07 0.12 38 6 0.01 0.02 0.00 0.04 0.07 -0.02 -0.02 0.00 0.01 39 1 0.02 0.04 -0.01 -0.02 -0.04 0.04 -0.02 0.02 0.02 40 1 -0.28 0.10 0.22 0.12 0.07 -0.04 0.11 -0.04 -0.05 41 1 0.14 0.19 0.35 0.10 0.00 -0.02 0.00 -0.11 -0.06 42 16 0.00 -0.04 0.01 0.06 0.06 0.16 0.02 0.02 0.02 43 16 -0.05 0.06 -0.08 -0.12 0.02 -0.20 -0.01 0.01 -0.03 44 6 0.01 -0.04 -0.03 0.02 -0.04 0.03 0.01 0.00 0.00 45 6 -0.03 -0.01 -0.01 0.03 -0.02 -0.03 0.02 -0.01 -0.01 46 1 0.04 0.01 -0.04 -0.08 -0.02 -0.03 -0.02 -0.01 -0.01 47 1 0.03 -0.08 -0.06 0.03 -0.03 0.06 0.00 0.00 0.01 48 1 -0.01 -0.04 -0.02 0.07 -0.07 -0.04 0.03 -0.03 -0.01 49 1 -0.05 0.02 0.06 -0.02 0.05 0.11 0.00 0.00 0.02 50 1 0.03 0.00 -0.02 0.00 0.03 0.00 -0.09 -0.06 0.09 51 1 0.03 -0.14 -0.01 -0.05 0.03 0.00 -0.13 -0.19 -0.17 52 1 -0.10 -0.08 0.06 0.02 -0.02 -0.07 -0.06 -0.04 0.09 53 1 -0.07 -0.03 0.04 -0.03 0.00 0.00 -0.19 -0.20 0.16 28 29 30 A A A Frequencies -- 423.9464 447.6339 466.3123 Red. masses -- 2.4714 2.8050 3.4614 Frc consts -- 0.2617 0.3312 0.4435 IR Inten -- 0.2742 2.2457 2.6130 Dip. str. -- 2.5803 20.0145 22.3551 Rot. str. -- -2.0359 1.9472 -3.5721 E-M angle -- 131.5221 80.1860 99.3643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.03 0.06 -0.01 0.03 -0.03 -0.02 0.02 2 6 0.01 0.00 -0.01 0.01 0.03 -0.02 0.03 -0.01 0.05 3 1 -0.02 0.04 -0.02 0.08 0.00 0.02 -0.03 -0.01 0.01 4 1 -0.02 0.02 -0.02 0.13 0.02 0.01 -0.06 -0.05 0.02 5 6 -0.02 -0.05 -0.01 0.00 0.04 -0.03 0.03 -0.04 0.04 6 6 -0.01 -0.06 -0.03 -0.02 -0.05 0.00 0.01 0.01 0.03 7 6 -0.03 -0.06 -0.02 -0.07 -0.13 0.04 0.03 0.07 -0.03 8 6 0.01 0.08 -0.03 0.04 -0.10 0.11 -0.04 0.00 -0.01 9 6 0.05 0.04 -0.01 0.02 0.02 -0.01 0.00 0.00 -0.02 10 6 0.00 0.01 0.02 0.00 0.08 0.03 0.07 0.08 -0.04 11 8 0.01 -0.03 -0.04 0.06 0.01 0.01 -0.05 0.01 0.00 12 6 -0.01 -0.06 0.05 0.02 0.14 -0.01 -0.04 -0.04 0.01 13 1 -0.03 -0.26 -0.11 -0.08 0.04 0.12 0.09 -0.02 -0.08 14 6 -0.06 -0.02 0.13 -0.11 -0.07 -0.08 0.04 0.04 -0.01 15 6 0.03 0.13 0.03 0.02 0.01 -0.09 0.00 -0.01 0.03 16 6 -0.04 -0.01 0.04 -0.01 0.00 -0.04 0.00 0.04 -0.02 17 6 -0.02 -0.05 0.06 0.04 0.05 0.02 -0.01 -0.03 0.00 18 1 -0.04 -0.02 0.05 -0.07 -0.09 0.04 0.02 0.03 -0.02 19 1 -0.07 0.01 0.03 -0.03 -0.04 -0.16 -0.07 0.09 -0.03 20 1 -0.01 0.02 0.11 0.06 0.16 0.11 -0.06 -0.09 -0.01 21 1 0.01 -0.12 0.10 0.13 -0.06 0.07 -0.04 0.01 -0.03 22 6 0.01 0.04 -0.01 -0.08 0.06 0.02 0.01 -0.01 0.02 23 1 -0.08 -0.02 0.19 -0.11 -0.06 -0.08 0.05 0.04 -0.04 24 6 -0.03 -0.08 -0.08 -0.01 -0.01 -0.02 -0.01 -0.04 0.01 25 1 0.12 0.12 -0.15 0.15 -0.04 -0.28 -0.05 0.01 0.10 26 1 0.08 0.30 0.13 0.14 0.14 0.05 -0.03 -0.08 -0.03 27 1 0.01 0.05 0.02 -0.07 -0.18 0.01 0.01 0.07 0.04 28 1 0.00 0.03 -0.13 -0.27 0.12 0.19 0.08 -0.03 -0.04 29 6 -0.02 -0.09 0.08 -0.04 0.02 -0.03 -0.02 0.00 -0.02 30 6 0.07 0.09 -0.06 0.04 0.02 0.02 0.02 -0.02 -0.01 31 1 -0.11 -0.21 -0.14 -0.08 0.00 -0.03 0.05 0.00 0.04 32 1 0.00 -0.04 -0.11 0.01 -0.02 -0.10 -0.04 -0.09 0.04 33 1 0.03 0.01 -0.17 0.04 -0.01 0.00 0.00 -0.05 0.04 34 1 0.14 0.07 -0.31 0.10 -0.03 0.02 0.07 -0.05 0.00 35 1 0.09 0.10 -0.09 0.03 0.08 0.14 0.04 0.04 0.02 36 1 0.10 0.32 0.06 0.11 -0.03 0.00 0.02 -0.03 -0.01 37 1 0.04 0.11 -0.15 -0.03 -0.22 0.15 -0.02 0.12 -0.10 38 6 0.01 0.00 0.00 0.03 0.04 0.00 0.08 0.06 0.06 39 1 0.01 0.02 -0.02 0.00 0.04 -0.03 -0.01 -0.02 0.08 40 1 -0.02 0.01 0.03 -0.12 0.11 0.05 0.13 0.12 -0.09 41 1 0.01 0.05 0.02 0.07 0.15 0.11 0.03 0.06 -0.09 42 16 0.00 -0.01 0.00 -0.01 -0.04 -0.02 0.08 -0.06 0.01 43 16 0.00 0.01 0.00 0.01 0.00 0.05 -0.02 0.06 0.09 44 6 0.00 0.00 -0.01 -0.01 -0.03 -0.03 -0.04 -0.14 -0.15 45 6 -0.01 0.00 0.00 -0.04 0.00 -0.02 -0.19 0.01 -0.11 46 1 0.01 0.01 -0.01 0.04 0.01 -0.03 0.12 0.10 -0.18 47 1 0.00 -0.01 -0.02 0.01 -0.07 -0.07 0.03 -0.31 -0.33 48 1 -0.02 0.01 -0.01 -0.10 0.05 -0.03 -0.42 0.16 -0.21 49 1 0.00 0.01 -0.01 0.03 0.03 -0.06 0.08 0.17 -0.21 50 1 0.02 0.12 -0.05 0.06 -0.23 0.21 -0.04 0.03 -0.02 51 1 0.03 0.14 0.08 -0.01 0.01 -0.06 -0.03 0.02 -0.03 52 1 0.10 0.06 -0.04 0.07 0.07 0.03 0.02 -0.02 -0.08 53 1 0.12 0.04 -0.07 0.03 -0.07 0.03 -0.04 0.03 0.00 31 32 33 A A A Frequencies -- 472.1622 486.9282 509.8220 Red. masses -- 3.1693 3.2041 2.8478 Frc consts -- 0.4163 0.4476 0.4361 IR Inten -- 1.4829 2.2798 6.0079 Dip. str. -- 12.5294 18.6780 47.0122 Rot. str. -- -3.9271 -16.6425 17.0751 E-M angle -- 108.2995 151.4062 59.1079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.03 0.01 0.06 -0.01 0.00 0.02 0.01 2 6 -0.09 0.08 -0.02 0.05 0.10 0.09 0.03 0.01 0.14 3 1 -0.01 0.13 -0.11 -0.05 0.20 -0.19 -0.14 0.15 -0.20 4 1 0.11 0.02 -0.09 0.12 -0.13 -0.11 0.08 -0.24 -0.10 5 6 -0.10 0.05 -0.04 0.01 0.00 0.06 0.11 0.01 0.03 6 6 -0.01 -0.04 -0.09 0.04 -0.03 -0.03 0.02 -0.02 0.05 7 6 0.00 -0.06 0.03 0.08 0.05 -0.04 0.00 -0.03 -0.03 8 6 0.02 -0.04 0.04 -0.02 -0.07 0.11 0.03 0.08 0.06 9 6 0.01 0.06 0.10 0.00 0.08 0.05 0.02 -0.06 -0.03 10 6 0.01 -0.15 -0.01 0.11 0.02 0.01 -0.14 -0.07 0.00 11 8 0.04 -0.05 -0.06 -0.08 -0.04 -0.11 -0.09 0.01 -0.02 12 6 0.06 0.00 -0.01 -0.01 0.02 0.03 0.10 0.08 -0.01 13 1 -0.11 0.09 0.11 0.11 0.02 -0.05 0.10 -0.23 -0.13 14 6 0.00 -0.02 0.01 0.04 0.05 -0.05 -0.01 -0.02 0.03 15 6 0.00 0.01 -0.03 -0.01 0.02 -0.02 -0.01 0.04 -0.02 16 6 0.00 -0.06 0.11 -0.03 -0.04 0.10 0.02 0.05 -0.06 17 6 -0.05 0.01 0.00 -0.06 -0.01 0.03 0.05 0.06 -0.03 18 1 0.00 0.01 0.06 -0.07 -0.16 0.20 0.01 0.18 -0.15 19 1 0.06 -0.07 0.16 -0.12 -0.06 -0.07 0.17 0.03 0.10 20 1 0.04 -0.01 -0.11 -0.06 -0.16 -0.12 -0.02 0.04 0.02 21 1 -0.11 0.04 0.00 -0.17 0.15 -0.05 0.08 0.07 -0.04 22 6 0.00 -0.01 -0.04 -0.04 0.03 0.02 -0.02 0.01 -0.02 23 1 -0.02 -0.02 0.06 0.06 0.09 -0.06 -0.03 0.00 0.09 24 6 0.04 0.07 0.01 -0.07 -0.06 0.04 -0.05 0.01 0.02 25 1 0.02 0.01 -0.08 -0.05 0.04 0.04 0.01 0.03 -0.07 26 1 0.02 0.06 0.00 0.00 -0.06 -0.05 0.00 0.09 0.01 27 1 0.00 -0.10 -0.07 -0.04 -0.08 0.01 -0.02 -0.21 -0.10 28 1 -0.08 0.01 0.00 -0.13 0.05 0.07 -0.22 0.07 0.11 29 6 0.06 0.01 0.03 -0.03 -0.04 -0.06 0.06 -0.07 0.00 30 6 -0.05 0.00 0.01 0.04 -0.07 -0.06 0.02 -0.08 -0.07 31 1 -0.01 0.06 -0.01 -0.01 0.04 0.09 -0.12 0.06 0.03 32 1 0.06 0.13 0.00 -0.09 -0.07 0.07 0.02 0.17 0.02 33 1 -0.01 0.07 -0.01 -0.13 -0.13 0.10 -0.19 -0.03 0.02 34 1 -0.16 0.08 0.04 0.11 -0.12 -0.08 -0.01 -0.06 -0.08 35 1 -0.08 -0.12 -0.05 0.05 0.00 0.02 0.02 -0.11 -0.13 36 1 -0.06 0.00 0.01 0.08 -0.08 -0.06 -0.03 -0.04 -0.05 37 1 0.12 -0.15 0.17 0.09 0.07 -0.06 -0.09 0.11 -0.21 38 6 -0.06 -0.03 0.06 0.06 0.05 0.03 -0.08 -0.05 0.07 39 1 -0.09 0.11 -0.04 0.06 0.08 0.10 0.05 -0.01 0.15 40 1 0.25 -0.18 -0.07 0.26 0.00 -0.03 -0.18 -0.05 -0.01 41 1 -0.13 -0.28 -0.19 0.01 -0.02 -0.15 -0.11 -0.10 0.07 42 16 0.08 0.02 0.06 -0.04 -0.03 -0.06 0.03 0.01 0.00 43 16 -0.01 0.05 -0.02 -0.01 -0.01 -0.04 -0.01 0.01 -0.01 44 6 -0.02 -0.06 -0.06 0.02 0.03 0.04 0.00 -0.01 -0.01 45 6 -0.06 -0.01 -0.07 0.05 0.00 0.04 -0.02 0.00 -0.01 46 1 0.01 0.06 -0.11 0.01 -0.06 0.07 0.01 0.03 -0.03 47 1 0.01 -0.13 -0.14 0.00 0.08 0.11 0.01 -0.04 -0.04 48 1 -0.12 0.01 -0.11 0.13 -0.05 0.08 -0.02 0.00 -0.02 49 1 0.01 0.06 -0.06 -0.04 -0.03 0.09 -0.01 0.02 0.01 50 1 -0.01 -0.07 0.05 -0.02 -0.18 0.19 0.00 0.00 0.09 51 1 0.04 0.08 0.17 -0.05 0.14 0.07 0.02 -0.13 -0.13 52 1 0.03 0.14 0.24 0.08 0.11 0.03 -0.01 -0.09 -0.05 53 1 0.17 -0.06 0.02 0.03 0.04 0.04 -0.08 -0.03 0.05 34 35 36 A A A Frequencies -- 518.8586 532.1530 563.4449 Red. masses -- 3.6648 2.8085 3.1559 Frc consts -- 0.5813 0.4686 0.5903 IR Inten -- 2.1311 5.8417 6.2534 Dip. str. -- 16.3858 43.7937 44.2764 Rot. str. -- -4.8349 3.5258 12.6088 E-M angle -- 100.2711 81.6933 61.5618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.00 0.07 -0.08 0.02 0.10 -0.03 0.01 2 6 -0.01 0.06 0.13 0.08 -0.03 0.04 -0.05 0.05 0.12 3 1 -0.13 0.14 -0.14 0.21 -0.12 0.13 0.24 0.01 0.01 4 1 -0.08 -0.14 -0.06 -0.07 0.03 0.11 0.00 -0.02 0.06 5 6 0.03 0.02 0.04 0.10 0.06 0.01 -0.08 0.03 0.04 6 6 -0.01 -0.08 0.03 0.04 0.01 0.01 0.01 -0.02 -0.08 7 6 0.00 -0.12 -0.03 0.01 -0.04 -0.01 0.02 0.05 -0.01 8 6 -0.09 -0.04 -0.01 0.05 -0.04 -0.10 0.10 -0.01 -0.11 9 6 0.00 0.01 0.05 0.01 -0.01 -0.03 -0.10 0.04 0.15 10 6 0.04 0.08 -0.01 -0.03 -0.10 0.01 -0.06 -0.01 -0.01 11 8 -0.09 -0.01 -0.06 -0.06 -0.02 -0.03 0.01 -0.06 -0.07 12 6 -0.03 -0.09 -0.03 -0.06 0.01 -0.01 -0.03 0.00 0.00 13 1 0.09 -0.25 -0.10 0.07 -0.10 -0.05 -0.06 0.16 0.05 14 6 0.01 -0.06 0.03 -0.03 -0.03 -0.03 -0.01 0.04 -0.02 15 6 0.05 -0.01 -0.06 0.04 -0.02 -0.01 0.02 0.00 0.04 16 6 0.04 0.04 -0.06 -0.04 -0.02 0.09 0.08 0.02 -0.13 17 6 0.04 0.00 -0.01 -0.01 0.17 -0.01 0.05 -0.05 -0.04 18 1 0.03 -0.01 -0.03 -0.19 -0.08 0.19 0.21 0.17 -0.28 19 1 0.00 0.04 -0.10 0.06 -0.16 -0.08 0.13 0.11 0.13 20 1 0.02 0.02 0.03 -0.05 -0.05 -0.19 0.07 0.08 0.08 21 1 0.08 -0.01 -0.01 -0.15 0.36 -0.11 0.18 -0.16 -0.01 22 6 0.03 -0.05 -0.09 0.00 0.02 0.02 0.01 0.02 0.04 23 1 0.00 -0.07 0.04 0.01 -0.02 -0.11 0.02 0.02 -0.09 24 6 0.14 0.11 -0.02 -0.02 -0.06 -0.02 -0.07 -0.08 -0.01 25 1 0.12 -0.01 -0.20 0.10 -0.05 -0.09 0.02 -0.01 0.07 26 1 0.09 0.13 0.03 0.08 0.04 0.04 0.01 -0.04 0.02 27 1 0.04 0.07 -0.03 0.02 0.13 0.10 0.02 0.08 0.09 28 1 0.14 -0.08 -0.18 0.11 0.00 -0.02 0.07 0.00 0.00 29 6 0.04 0.09 0.07 -0.10 0.04 0.02 -0.08 0.01 -0.01 30 6 -0.08 0.09 0.13 -0.02 0.09 0.09 0.00 0.04 0.02 31 1 0.10 0.01 -0.06 -0.01 -0.12 -0.05 -0.03 -0.09 -0.01 32 1 0.13 0.03 -0.08 -0.06 -0.18 -0.06 -0.10 -0.15 -0.01 33 1 0.26 0.18 -0.05 0.13 0.00 -0.04 0.00 -0.06 -0.01 34 1 -0.18 0.16 0.24 0.07 0.02 0.07 0.09 -0.02 -0.03 35 1 -0.10 0.00 0.05 0.00 0.19 0.17 0.02 0.13 0.09 36 1 -0.15 0.03 0.10 0.01 0.07 0.08 0.04 0.05 0.03 37 1 -0.05 -0.03 -0.14 -0.04 0.01 -0.09 0.12 -0.02 0.10 38 6 0.01 0.08 0.06 0.01 -0.06 0.03 -0.08 0.05 0.06 39 1 -0.03 0.02 0.16 0.08 -0.06 0.06 -0.06 0.06 0.13 40 1 0.04 0.12 -0.04 0.13 -0.14 -0.02 -0.18 0.07 -0.02 41 1 0.04 0.03 0.02 -0.13 -0.13 -0.14 0.03 -0.05 0.17 42 16 -0.02 -0.04 -0.06 0.02 0.02 0.01 0.01 -0.01 -0.02 43 16 0.00 -0.02 -0.01 -0.02 0.03 -0.02 0.01 -0.01 0.00 44 6 0.02 -0.01 0.02 -0.01 0.01 -0.01 0.02 -0.01 0.00 45 6 0.03 -0.01 0.02 -0.02 0.01 0.00 0.02 -0.01 0.00 46 1 0.02 -0.05 0.04 0.00 0.02 -0.01 0.01 -0.01 0.00 47 1 0.02 0.02 0.05 -0.01 -0.01 -0.02 0.02 -0.02 0.01 48 1 0.06 -0.02 0.03 -0.02 0.00 0.00 0.03 -0.02 0.00 49 1 0.00 -0.02 0.04 -0.02 0.02 0.01 0.00 -0.01 0.02 50 1 -0.17 -0.03 -0.05 0.12 0.01 -0.10 0.17 0.06 -0.11 51 1 -0.01 -0.02 0.00 0.00 -0.05 -0.11 -0.06 0.00 0.15 52 1 0.01 0.03 0.09 0.00 -0.03 -0.07 -0.12 0.09 0.27 53 1 -0.01 -0.03 0.09 -0.07 0.02 0.03 -0.05 -0.04 0.15 37 38 39 A A A Frequencies -- 576.9790 597.2445 642.9783 Red. masses -- 2.9524 3.6980 3.3383 Frc consts -- 0.5791 0.7772 0.8131 IR Inten -- 2.5226 2.6383 2.5544 Dip. str. -- 17.4417 17.6229 15.8489 Rot. str. -- -2.9498 -14.2374 -13.3976 E-M angle -- 105.8383 127.0156 174.4188 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.19 -0.07 0.02 0.03 0.02 0.03 -0.02 -0.03 2 6 0.04 0.12 -0.03 0.01 0.06 0.17 -0.07 0.05 0.00 3 1 0.13 0.26 -0.13 0.01 0.17 -0.15 0.22 -0.05 0.09 4 1 0.13 0.14 -0.11 0.03 -0.17 -0.04 -0.06 0.16 0.06 5 6 0.03 -0.06 0.00 0.04 -0.05 -0.06 -0.03 0.01 -0.07 6 6 -0.01 -0.04 0.09 -0.03 0.08 -0.09 -0.04 -0.13 0.09 7 6 0.04 0.02 -0.01 -0.16 0.13 -0.01 0.00 -0.10 0.03 8 6 0.02 -0.11 0.01 0.02 0.00 -0.02 0.03 -0.05 -0.09 9 6 0.06 -0.01 -0.08 0.13 -0.10 -0.14 0.05 -0.04 -0.05 10 6 -0.10 -0.07 0.02 -0.02 0.01 0.01 -0.01 0.00 0.02 11 8 -0.04 0.05 0.03 0.13 -0.01 0.07 -0.01 0.05 0.01 12 6 -0.05 -0.05 0.02 0.01 -0.04 -0.01 -0.08 -0.05 0.03 13 1 0.18 -0.03 -0.05 -0.33 0.36 0.11 0.19 -0.24 -0.05 14 6 0.04 0.02 -0.06 -0.07 -0.01 -0.02 -0.06 0.07 0.01 15 6 0.01 -0.03 -0.03 -0.01 -0.03 0.02 0.00 0.08 0.13 16 6 -0.03 -0.01 0.01 -0.05 0.01 0.03 0.00 0.00 0.02 17 6 -0.02 -0.12 0.03 -0.02 -0.03 0.01 0.01 0.04 -0.01 18 1 0.08 0.16 -0.15 -0.04 0.00 0.04 -0.04 -0.05 0.07 19 1 0.01 0.08 0.27 -0.05 0.01 0.03 0.03 -0.05 -0.05 20 1 -0.02 0.01 0.16 -0.04 -0.03 0.03 0.05 0.13 0.03 21 1 0.06 -0.24 0.10 -0.05 -0.04 0.03 0.03 -0.06 0.07 22 6 -0.01 -0.01 -0.01 0.02 -0.04 -0.01 -0.01 0.04 0.11 23 1 0.07 0.04 -0.13 -0.11 -0.13 -0.01 -0.04 0.07 -0.02 24 6 -0.01 -0.03 0.00 0.00 -0.01 -0.01 0.07 0.09 0.01 25 1 -0.02 -0.02 0.02 0.01 -0.05 0.01 0.02 0.06 0.12 26 1 0.02 -0.10 -0.06 -0.01 -0.03 0.02 0.02 0.05 0.13 27 1 -0.01 0.07 0.03 0.02 0.02 -0.02 -0.01 0.17 0.18 28 1 0.06 -0.03 -0.04 0.08 -0.06 -0.03 0.08 0.01 -0.03 29 6 -0.06 0.04 -0.01 0.00 0.00 0.01 0.00 0.06 -0.12 30 6 -0.03 0.05 0.06 -0.01 0.03 0.01 0.04 -0.11 -0.12 31 1 0.07 -0.04 0.00 -0.02 -0.04 -0.03 0.20 0.22 0.08 32 1 -0.06 -0.16 0.00 0.00 -0.01 -0.02 0.02 0.02 0.07 33 1 0.09 -0.01 0.01 0.02 0.02 -0.03 0.03 0.00 0.10 34 1 0.02 0.02 0.07 -0.03 0.05 0.00 0.03 -0.12 -0.02 35 1 -0.03 0.10 0.14 -0.02 0.01 0.00 0.02 -0.11 -0.04 36 1 0.02 0.00 0.04 0.00 0.06 0.03 0.08 -0.26 -0.19 37 1 -0.05 0.05 -0.09 -0.08 -0.06 0.21 0.01 0.06 -0.13 38 6 -0.04 -0.05 -0.04 -0.01 0.07 0.18 -0.05 0.07 0.09 39 1 0.13 0.18 -0.10 -0.10 0.12 0.18 -0.15 0.06 0.02 40 1 -0.25 -0.07 0.07 0.19 0.06 -0.10 0.15 0.02 -0.05 41 1 -0.01 0.04 0.13 -0.14 -0.13 -0.13 -0.10 -0.13 -0.07 42 16 0.01 0.02 0.02 -0.01 -0.03 -0.05 0.00 -0.01 -0.02 43 16 0.01 0.00 0.01 -0.02 0.00 -0.03 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 0.00 45 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 -0.02 -0.02 46 1 -0.01 0.03 -0.02 0.01 -0.04 0.02 -0.01 -0.04 -0.01 47 1 0.00 -0.02 -0.03 0.02 0.01 0.04 0.02 0.00 0.03 48 1 -0.02 0.01 -0.01 0.08 -0.04 0.02 0.06 -0.04 -0.01 49 1 0.01 0.00 -0.02 -0.04 0.00 0.07 0.00 -0.01 0.03 50 1 0.01 -0.23 0.09 -0.01 0.01 -0.04 0.11 0.09 -0.13 51 1 0.02 0.03 -0.07 0.12 -0.10 -0.14 0.08 -0.06 -0.04 52 1 0.11 -0.02 -0.15 0.14 -0.07 -0.10 0.02 -0.01 0.05 53 1 0.05 0.00 -0.07 0.13 -0.13 -0.13 0.10 -0.09 -0.07 40 41 42 A A A Frequencies -- 649.3139 673.7559 681.9471 Red. masses -- 3.2088 5.1449 4.1127 Frc consts -- 0.7971 1.3760 1.1269 IR Inten -- 9.1028 1.4111 5.2727 Dip. str. -- 55.9278 8.3555 30.8455 Rot. str. -- 20.0920 -4.6794 7.9265 E-M angle -- 62.1376 123.1431 68.9882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.02 0.02 -0.01 0.01 0.07 -0.06 0.04 2 6 -0.13 0.00 -0.04 0.00 -0.01 0.00 -0.08 -0.02 -0.03 3 1 0.06 -0.08 0.09 -0.01 0.00 -0.01 -0.01 -0.10 0.05 4 1 -0.08 0.14 0.04 0.03 -0.03 -0.01 0.13 0.01 0.03 5 6 -0.05 -0.01 -0.06 0.01 0.00 0.00 -0.06 0.00 -0.06 6 6 0.00 0.01 0.07 0.00 0.02 -0.01 -0.02 0.07 0.04 7 6 0.10 -0.01 0.04 0.00 0.00 -0.01 0.10 -0.05 -0.01 8 6 0.00 -0.03 -0.05 0.01 0.03 0.02 0.08 0.14 0.06 9 6 0.04 -0.03 -0.05 0.00 -0.01 0.00 0.02 -0.04 -0.03 10 6 0.03 0.04 0.01 -0.01 -0.02 0.00 0.00 0.02 0.02 11 8 -0.04 0.04 0.03 0.00 -0.01 0.00 -0.05 0.03 0.05 12 6 0.08 0.17 -0.16 -0.01 -0.03 0.05 -0.04 -0.07 0.21 13 1 0.18 -0.22 -0.07 -0.02 0.04 0.01 0.14 -0.01 0.00 14 6 0.08 0.01 0.07 0.01 -0.01 -0.02 0.14 -0.04 -0.10 15 6 0.04 -0.04 0.04 -0.01 0.00 -0.05 -0.05 -0.01 -0.22 16 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.01 0.00 17 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 18 1 0.00 -0.06 0.06 -0.01 0.00 0.01 0.03 -0.02 0.01 19 1 -0.06 0.01 -0.04 0.01 -0.02 0.00 -0.01 0.01 -0.01 20 1 0.02 0.02 0.01 0.00 -0.02 -0.02 0.03 0.07 0.02 21 1 -0.02 -0.08 0.05 -0.01 0.02 -0.01 0.01 -0.09 0.04 22 6 0.06 -0.02 -0.03 -0.03 0.01 -0.01 -0.12 0.07 -0.04 23 1 0.14 0.06 -0.01 0.00 0.00 0.01 0.14 0.11 0.01 24 6 -0.08 -0.09 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.01 25 1 -0.03 -0.02 0.16 -0.01 0.00 -0.07 -0.09 0.05 -0.24 26 1 -0.06 -0.08 -0.05 0.02 0.00 -0.03 0.05 -0.06 -0.18 27 1 0.06 -0.30 -0.08 -0.03 0.07 0.00 -0.13 0.27 -0.01 28 1 -0.19 0.06 0.25 0.04 0.00 -0.06 0.09 0.01 -0.20 29 6 -0.03 -0.02 0.05 0.01 -0.01 0.01 0.02 -0.04 0.05 30 6 -0.03 0.06 0.06 0.00 0.00 0.00 0.00 0.01 0.03 31 1 -0.13 -0.13 -0.04 -0.01 -0.01 0.00 -0.06 -0.07 -0.01 32 1 -0.06 -0.04 -0.03 0.01 0.01 0.00 0.00 0.01 0.00 33 1 -0.08 -0.05 -0.05 0.00 0.01 0.00 -0.02 -0.01 -0.02 34 1 0.01 0.04 -0.02 0.00 0.00 0.01 0.01 0.00 0.03 35 1 -0.01 0.08 0.03 0.00 0.00 0.00 0.00 0.02 0.04 36 1 -0.05 0.15 0.11 0.00 0.00 0.00 0.01 0.01 0.03 37 1 0.04 0.14 -0.14 -0.01 -0.04 0.02 -0.04 -0.11 -0.01 38 6 -0.06 0.09 0.08 -0.02 -0.01 -0.03 -0.04 0.07 0.10 39 1 -0.24 0.01 0.00 0.02 0.00 0.00 -0.20 0.03 -0.01 40 1 0.22 0.06 -0.07 0.00 -0.02 0.00 0.16 0.05 -0.06 41 1 -0.09 -0.12 -0.10 -0.01 -0.02 -0.01 -0.09 -0.12 -0.07 42 16 -0.01 -0.01 -0.02 -0.12 0.16 -0.04 0.02 -0.04 -0.01 43 16 0.00 0.00 0.01 -0.04 0.05 0.05 -0.02 0.01 0.01 44 6 0.03 -0.03 0.00 0.22 -0.38 0.03 -0.03 0.05 -0.02 45 6 0.05 -0.03 -0.03 0.15 -0.10 -0.01 0.05 -0.03 -0.05 46 1 -0.02 -0.07 -0.01 0.18 -0.33 -0.02 -0.11 -0.04 -0.03 47 1 0.02 0.00 0.04 0.11 -0.32 0.01 -0.01 0.10 0.06 48 1 0.07 -0.04 -0.02 -0.17 0.08 -0.18 0.15 -0.07 0.02 49 1 0.02 -0.02 0.02 0.52 0.27 0.06 -0.09 -0.11 -0.02 50 1 -0.04 -0.19 0.03 0.04 0.07 0.00 0.20 0.32 0.01 51 1 0.07 -0.04 -0.03 0.00 -0.01 0.00 0.06 -0.05 0.00 52 1 0.04 0.01 0.03 0.00 -0.01 -0.01 -0.01 -0.02 0.06 53 1 0.11 -0.09 -0.09 -0.01 0.00 0.00 0.09 -0.09 -0.07 43 44 45 A A A Frequencies -- 692.5873 728.7935 756.6353 Red. masses -- 3.8001 3.0949 3.1290 Frc consts -- 1.0740 0.9685 1.0554 IR Inten -- 4.5095 2.7310 10.0915 Dip. str. -- 25.9752 14.9495 53.2079 Rot. str. -- 2.3271 -13.9873 15.8941 E-M angle -- 86.3412 115.9612 77.2750 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.03 0.03 -0.07 -0.01 -0.04 0.03 2 6 -0.04 0.00 0.00 0.00 0.01 0.01 0.12 -0.02 0.00 3 1 0.01 -0.02 0.02 0.21 -0.07 0.16 -0.08 -0.04 -0.01 4 1 0.02 0.01 0.01 -0.24 0.25 0.08 -0.02 -0.11 0.01 5 6 -0.03 0.00 -0.03 0.06 0.02 0.04 -0.07 0.07 -0.11 6 6 -0.01 0.01 0.01 0.07 0.17 -0.07 -0.03 0.03 -0.01 7 6 0.03 -0.02 0.00 0.03 -0.02 0.01 0.02 -0.06 0.03 8 6 0.01 0.03 0.00 -0.02 -0.07 -0.11 -0.03 0.01 0.02 9 6 0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 0.03 0.00 10 6 0.00 0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.06 0.01 11 8 -0.01 0.01 0.02 -0.03 -0.04 0.01 -0.01 0.01 0.03 12 6 0.00 0.00 0.03 -0.10 0.08 -0.03 0.00 0.01 -0.02 13 1 0.05 -0.03 -0.01 -0.15 -0.09 0.00 0.01 -0.16 -0.02 14 6 0.04 0.00 -0.01 0.05 -0.10 0.06 0.06 0.00 0.03 15 6 0.00 0.00 -0.03 0.00 -0.05 -0.04 0.01 0.02 0.02 16 6 0.00 0.00 0.01 -0.03 -0.02 0.01 -0.06 -0.04 -0.01 17 6 0.00 0.00 -0.01 -0.02 -0.11 0.02 -0.08 0.02 -0.06 18 1 0.01 -0.02 0.02 0.08 0.11 -0.12 0.14 0.23 -0.26 19 1 -0.01 -0.01 -0.02 -0.07 0.09 0.21 0.08 0.05 0.40 20 1 0.02 0.04 0.00 -0.06 -0.18 0.00 0.06 0.37 0.14 21 1 0.01 -0.04 0.02 -0.01 -0.01 -0.06 0.15 -0.29 0.09 22 6 -0.02 0.01 -0.01 -0.10 0.13 0.08 0.01 -0.02 -0.03 23 1 0.04 0.03 0.00 0.02 -0.02 0.17 0.09 0.04 -0.02 24 6 -0.01 -0.01 0.00 0.07 0.06 0.02 -0.01 0.00 -0.01 25 1 -0.02 0.02 -0.02 0.08 -0.06 -0.20 -0.05 0.05 0.09 26 1 0.00 -0.02 -0.04 0.13 0.04 0.09 -0.05 0.00 -0.03 27 1 -0.02 0.03 0.00 -0.09 0.21 0.17 0.01 -0.06 -0.03 28 1 0.00 0.01 -0.02 0.03 0.11 0.20 -0.05 0.00 -0.02 29 6 0.00 -0.01 0.01 0.04 -0.04 0.06 -0.02 0.02 -0.03 30 6 0.00 0.00 0.01 0.02 -0.07 -0.05 -0.01 0.01 0.00 31 1 -0.01 -0.01 0.00 -0.03 0.03 -0.01 0.06 0.03 0.02 32 1 -0.01 0.00 0.00 0.14 0.18 -0.02 -0.04 -0.06 0.02 33 1 -0.01 -0.01 0.00 0.02 0.08 -0.03 0.01 -0.02 0.02 34 1 0.00 0.00 0.01 0.00 -0.05 -0.10 0.01 -0.01 0.03 35 1 0.00 0.01 0.01 0.03 -0.12 -0.13 -0.01 0.03 0.06 36 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.03 -0.05 -0.03 37 1 0.00 -0.01 -0.02 -0.05 -0.04 0.00 0.01 0.00 -0.04 38 6 -0.03 0.03 0.02 0.03 0.02 0.05 0.26 -0.09 0.16 39 1 -0.07 0.01 0.00 -0.03 -0.04 0.05 -0.02 0.05 0.02 40 1 0.09 0.01 -0.03 -0.04 0.05 -0.04 -0.11 0.06 -0.03 41 1 -0.05 -0.06 -0.05 -0.01 0.02 0.00 0.06 0.15 0.01 42 16 -0.02 0.04 -0.02 0.00 0.00 -0.01 -0.02 0.01 -0.02 43 16 0.11 -0.09 -0.11 0.00 0.00 -0.01 -0.03 0.02 -0.03 44 6 0.05 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 -0.01 45 6 -0.25 0.15 0.21 0.00 0.00 0.01 0.00 0.01 0.01 46 1 0.43 0.27 0.15 0.01 -0.01 0.01 0.03 -0.08 0.04 47 1 0.08 -0.29 -0.20 0.00 0.00 0.00 -0.01 0.03 0.04 48 1 -0.37 0.14 0.05 0.01 0.00 0.01 0.02 0.01 0.03 49 1 -0.03 0.36 0.23 -0.01 0.01 0.02 -0.02 0.03 0.06 50 1 0.03 0.06 -0.01 0.02 -0.27 0.04 -0.06 -0.02 0.03 51 1 0.03 -0.02 0.00 -0.01 -0.03 -0.06 0.04 -0.03 0.02 52 1 0.00 0.00 0.04 0.00 -0.01 -0.04 -0.07 0.09 0.18 53 1 0.05 -0.05 -0.04 -0.07 0.04 0.06 0.06 -0.07 -0.03 46 47 48 A A A Frequencies -- 786.0175 806.3803 810.0273 Red. masses -- 2.8314 2.5702 1.8502 Frc consts -- 1.0307 0.9847 0.7153 IR Inten -- 8.5720 20.0017 2.3777 Dip. str. -- 43.5068 98.9542 11.7104 Rot. str. -- -2.8049 -9.3450 -3.9621 E-M angle -- 92.3753 96.1512 99.8137 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.06 0.00 -0.04 0.05 0.00 0.04 -0.06 2 6 -0.03 0.02 0.01 0.03 0.04 0.14 -0.02 -0.04 -0.07 3 1 -0.07 0.07 -0.11 0.02 0.13 -0.13 0.03 -0.09 0.12 4 1 0.19 -0.17 -0.04 -0.07 -0.29 0.02 -0.01 0.25 0.00 5 6 0.02 0.04 -0.01 -0.07 0.00 -0.03 0.08 0.00 0.05 6 6 0.06 0.19 -0.07 -0.06 0.03 -0.04 0.01 0.03 -0.03 7 6 0.04 -0.09 0.06 -0.05 -0.09 -0.01 -0.07 -0.08 -0.02 8 6 0.01 0.03 0.05 -0.01 -0.01 -0.08 0.01 0.01 0.03 9 6 0.02 -0.01 -0.02 0.02 -0.02 -0.05 0.00 0.01 0.04 10 6 0.00 0.03 -0.02 0.04 0.00 -0.02 -0.04 0.01 0.00 11 8 -0.03 -0.04 0.02 0.01 0.00 0.03 0.00 -0.01 -0.01 12 6 0.03 0.01 0.00 -0.06 0.01 -0.01 0.01 -0.06 0.05 13 1 -0.09 -0.30 -0.02 -0.18 -0.10 0.00 -0.12 -0.03 0.01 14 6 -0.03 -0.05 0.09 0.17 -0.03 0.02 0.04 -0.02 -0.03 15 6 -0.03 0.01 0.05 0.05 0.06 0.02 0.02 0.09 0.03 16 6 -0.02 -0.02 0.03 0.02 0.01 0.02 -0.01 0.00 -0.01 17 6 0.00 -0.10 0.03 -0.01 0.01 0.00 0.03 -0.03 0.03 18 1 0.04 0.00 -0.01 -0.05 -0.08 0.10 0.00 0.05 -0.04 19 1 -0.12 0.07 0.09 -0.04 -0.01 -0.13 0.01 0.02 0.06 20 1 -0.01 -0.18 -0.06 0.04 0.03 -0.03 -0.05 -0.18 -0.03 21 1 -0.05 0.02 -0.05 -0.05 -0.01 0.04 -0.01 0.12 -0.08 22 6 0.03 -0.08 -0.06 -0.05 0.10 0.00 0.04 0.03 -0.03 23 1 0.05 0.07 -0.01 0.18 -0.07 -0.03 0.05 -0.08 -0.09 24 6 -0.02 0.02 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.02 25 1 0.03 0.06 -0.18 -0.14 0.07 0.41 -0.09 0.01 0.39 26 1 0.02 0.24 0.18 -0.18 -0.16 -0.23 -0.27 -0.06 -0.23 27 1 0.01 0.04 -0.16 -0.02 -0.11 0.12 0.07 -0.32 0.02 28 1 0.13 -0.11 -0.10 -0.27 0.15 -0.04 -0.36 0.12 -0.12 29 6 -0.09 0.09 -0.13 0.00 -0.01 0.01 -0.01 0.02 -0.03 30 6 -0.01 0.01 -0.04 0.00 0.00 0.00 -0.01 0.03 0.01 31 1 0.18 0.12 0.05 0.03 0.01 0.00 0.07 0.02 0.00 32 1 -0.14 -0.20 0.04 0.00 -0.01 0.02 -0.04 -0.07 0.01 33 1 0.07 -0.02 0.07 -0.01 -0.02 0.01 0.01 -0.02 0.02 34 1 0.06 -0.06 0.10 0.00 0.00 0.01 0.00 0.02 0.07 35 1 -0.04 0.12 0.23 -0.01 0.00 0.02 -0.02 0.05 0.09 36 1 0.13 -0.24 -0.15 0.02 -0.01 0.00 0.03 -0.05 -0.02 37 1 -0.02 0.03 -0.08 -0.09 -0.14 0.02 -0.11 -0.14 0.02 38 6 -0.06 0.04 -0.07 -0.05 -0.04 -0.15 0.01 0.03 0.09 39 1 0.02 0.06 -0.03 0.15 0.10 0.05 -0.09 -0.11 -0.01 40 1 -0.02 0.00 0.01 -0.08 -0.10 0.09 0.03 0.08 -0.07 41 1 0.00 0.03 -0.01 0.10 0.09 0.04 -0.07 -0.07 -0.02 42 16 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 43 16 0.01 -0.01 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 44 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 45 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 46 1 -0.01 0.03 -0.02 -0.02 0.08 -0.03 0.01 -0.04 0.01 47 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.05 0.01 0.01 0.03 48 1 -0.01 0.00 -0.01 -0.07 0.03 -0.03 0.04 -0.02 0.02 49 1 0.02 -0.01 -0.03 0.08 -0.02 -0.09 -0.05 0.01 0.05 50 1 0.02 0.18 -0.04 -0.03 -0.07 -0.04 0.04 0.00 0.05 51 1 0.06 -0.09 -0.06 0.06 -0.03 0.00 -0.06 0.01 -0.05 52 1 -0.04 -0.02 0.05 0.02 0.03 0.07 0.00 -0.06 -0.12 53 1 0.00 -0.03 0.01 0.12 -0.11 -0.09 -0.14 0.11 0.12 49 50 51 A A A Frequencies -- 846.3359 874.7356 878.7195 Red. masses -- 2.5152 1.6497 2.1226 Frc consts -- 1.0615 0.7437 0.9656 IR Inten -- 0.9384 3.5738 4.9560 Dip. str. -- 4.4232 16.2989 22.5002 Rot. str. -- 0.3240 -1.7232 -14.6260 E-M angle -- 89.1141 91.8521 107.9155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.02 0.01 0.00 -0.02 0.02 -0.04 0.01 2 6 -0.01 0.05 0.02 0.03 -0.02 -0.01 0.09 0.00 -0.01 3 1 -0.03 -0.07 0.01 0.02 -0.05 0.05 0.01 -0.05 0.01 4 1 -0.04 -0.08 0.03 -0.02 0.06 0.01 -0.01 -0.06 0.02 5 6 0.06 0.17 -0.04 0.01 0.00 -0.01 0.03 0.04 -0.02 6 6 0.04 -0.01 0.03 0.01 -0.02 0.00 0.02 -0.06 0.01 7 6 0.03 -0.02 -0.03 -0.03 0.04 0.03 -0.07 0.08 0.06 8 6 0.00 0.00 -0.01 0.00 0.02 0.01 -0.02 0.03 0.00 9 6 0.04 0.03 -0.04 -0.01 0.01 0.02 -0.01 0.03 0.02 10 6 0.00 0.03 -0.02 -0.02 0.02 0.03 -0.04 0.04 0.05 11 8 -0.02 0.01 -0.01 0.02 0.00 -0.01 0.03 -0.01 -0.03 12 6 0.02 -0.05 0.01 -0.02 0.01 0.02 -0.05 0.02 0.02 13 1 0.18 0.14 0.03 -0.02 -0.07 -0.02 -0.03 -0.15 -0.05 14 6 -0.11 0.04 -0.11 0.00 -0.01 0.04 0.01 -0.01 0.07 15 6 -0.01 0.04 0.01 0.01 -0.02 -0.05 0.04 -0.04 -0.09 16 6 -0.07 -0.07 0.08 0.00 0.00 0.01 -0.01 -0.02 0.04 17 6 -0.01 -0.11 0.00 -0.01 0.00 -0.03 -0.02 -0.03 -0.06 18 1 0.12 0.07 -0.08 0.08 -0.05 0.01 0.17 -0.11 0.03 19 1 -0.15 0.09 0.33 0.02 -0.01 0.01 -0.02 -0.01 0.05 20 1 0.07 -0.04 -0.02 0.01 0.10 0.05 0.04 0.18 0.09 21 1 0.08 -0.11 -0.04 0.07 -0.10 0.01 0.14 -0.21 0.02 22 6 0.04 0.02 0.04 0.01 -0.01 -0.02 0.02 -0.01 -0.02 23 1 -0.12 0.04 -0.10 -0.01 -0.03 0.06 -0.03 -0.06 0.10 24 6 0.01 -0.02 0.01 0.01 0.02 0.00 0.03 0.04 0.00 25 1 0.06 -0.10 0.12 -0.02 -0.03 0.02 -0.04 -0.06 0.09 26 1 -0.06 -0.03 -0.05 -0.05 -0.03 -0.09 -0.09 -0.10 -0.21 27 1 0.06 -0.14 0.08 0.02 -0.05 0.02 0.04 -0.09 0.07 28 1 -0.15 0.06 -0.02 -0.02 0.00 0.01 -0.05 0.00 0.01 29 6 0.05 -0.04 0.04 -0.03 0.00 -0.01 -0.04 -0.01 0.00 30 6 0.01 0.01 0.04 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 31 1 -0.13 -0.08 -0.03 0.05 0.03 0.01 0.06 0.04 0.00 32 1 0.08 0.11 -0.04 -0.01 -0.02 0.01 0.01 -0.01 0.00 33 1 -0.05 0.01 -0.05 0.04 0.02 0.01 0.06 0.05 0.01 34 1 -0.07 0.08 0.00 0.04 -0.04 -0.02 0.07 -0.07 -0.06 35 1 0.03 -0.07 -0.14 -0.01 0.04 0.05 -0.01 0.05 0.06 36 1 -0.10 0.13 0.09 0.04 -0.03 -0.02 0.05 -0.02 -0.02 37 1 0.04 -0.07 0.02 -0.03 0.12 -0.05 -0.05 0.25 -0.09 38 6 -0.01 0.04 -0.08 -0.02 0.02 0.01 -0.07 0.05 -0.05 39 1 0.02 -0.02 0.05 0.01 -0.03 0.01 0.16 -0.01 -0.03 40 1 -0.03 0.01 0.00 0.14 -0.01 -0.01 0.24 -0.05 0.01 41 1 0.00 0.13 -0.08 -0.13 -0.06 -0.10 -0.22 -0.11 -0.18 42 16 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.02 43 16 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 44 6 -0.01 0.01 0.01 -0.07 0.06 0.10 0.05 -0.04 -0.05 45 6 0.01 -0.02 0.01 0.08 -0.10 0.04 -0.05 0.05 -0.03 46 1 -0.01 0.08 -0.02 0.01 0.51 -0.07 -0.02 -0.30 0.03 47 1 0.00 -0.03 -0.04 0.04 -0.25 -0.27 -0.02 0.15 0.16 48 1 -0.06 0.02 -0.03 -0.28 0.08 -0.18 0.17 -0.06 0.10 49 1 0.08 -0.01 -0.06 0.44 0.03 -0.19 -0.28 -0.03 0.10 50 1 -0.02 0.15 -0.11 0.03 -0.08 0.09 0.02 -0.10 0.11 51 1 0.18 -0.30 -0.25 -0.01 0.00 0.00 0.03 -0.08 -0.07 52 1 -0.17 0.00 0.19 -0.02 0.00 0.01 -0.08 0.01 0.07 53 1 -0.07 -0.07 0.11 -0.03 0.02 0.03 -0.07 0.02 0.08 52 53 54 A A A Frequencies -- 885.6808 889.8970 918.8708 Red. masses -- 1.8776 2.4187 1.5932 Frc consts -- 0.8678 1.1285 0.7926 IR Inten -- 1.3328 9.5067 17.8693 Dip. str. -- 6.0033 42.6184 77.5821 Rot. str. -- 3.7338 3.9940 -12.4066 E-M angle -- 77.3305 85.9720 136.6109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 0.06 0.01 -0.01 -0.01 0.01 2 6 0.07 -0.04 -0.03 0.04 -0.06 0.02 0.00 0.06 -0.03 3 1 -0.07 0.01 -0.01 -0.03 0.11 -0.07 0.00 0.03 -0.03 4 1 0.01 -0.03 -0.01 0.01 -0.09 -0.03 0.10 -0.01 -0.04 5 6 0.05 0.02 0.01 -0.04 -0.06 -0.01 0.03 -0.03 0.02 6 6 -0.03 -0.02 0.00 0.05 0.14 -0.01 0.04 0.02 -0.01 7 6 -0.02 -0.05 -0.08 0.11 -0.03 0.00 -0.04 0.00 0.04 8 6 -0.01 -0.01 0.00 0.01 0.00 -0.04 -0.03 -0.10 0.03 9 6 0.01 0.03 0.03 -0.03 -0.01 0.01 0.01 -0.03 0.03 10 6 -0.04 0.05 0.06 0.03 0.03 0.08 0.03 -0.02 0.03 11 8 -0.01 0.00 0.00 -0.04 0.00 0.03 0.01 -0.01 -0.01 12 6 0.03 0.02 -0.04 0.02 -0.08 0.00 -0.01 0.03 -0.03 13 1 -0.09 0.18 0.04 0.12 0.04 0.03 -0.03 -0.14 -0.02 14 6 0.10 0.00 -0.03 -0.13 -0.03 -0.07 0.00 -0.01 0.02 15 6 -0.02 0.03 0.13 -0.02 0.01 0.03 0.01 0.01 -0.05 16 6 -0.01 0.01 0.02 0.03 0.06 -0.05 0.00 0.00 -0.03 17 6 -0.01 -0.03 -0.06 -0.07 0.01 -0.07 -0.05 0.02 -0.02 18 1 0.16 -0.12 0.04 0.13 -0.19 0.07 0.09 -0.02 -0.05 19 1 -0.02 0.00 -0.01 -0.03 0.02 -0.24 0.01 0.00 0.01 20 1 0.00 0.14 0.10 -0.10 0.24 0.20 -0.09 0.12 0.12 21 1 0.14 -0.18 0.00 0.08 -0.24 0.07 0.06 -0.08 0.02 22 6 -0.07 0.00 -0.02 0.05 0.05 0.03 -0.01 0.02 0.04 23 1 0.11 -0.07 -0.09 -0.08 0.07 -0.10 -0.03 0.00 0.08 24 6 -0.04 -0.05 0.00 0.04 0.04 0.01 -0.04 -0.06 0.00 25 1 -0.04 0.20 -0.11 0.15 -0.20 0.07 -0.02 -0.03 0.06 26 1 0.18 0.06 0.27 -0.10 0.09 0.01 -0.04 -0.06 -0.10 27 1 -0.12 0.27 -0.16 0.07 -0.24 0.06 0.01 0.04 0.13 28 1 0.20 -0.07 -0.04 -0.27 0.12 0.01 -0.01 0.02 0.00 29 6 0.04 0.02 0.00 -0.02 -0.02 0.01 0.07 0.03 -0.02 30 6 0.02 0.01 0.01 -0.01 0.00 0.01 0.03 0.03 0.01 31 1 -0.03 -0.02 0.01 0.00 -0.01 -0.02 -0.09 -0.06 -0.01 32 1 -0.04 -0.03 0.01 0.05 0.03 -0.03 0.00 0.02 -0.01 33 1 -0.07 -0.06 0.01 0.06 0.06 -0.02 -0.10 -0.06 -0.02 34 1 -0.06 0.06 0.07 0.01 -0.01 -0.05 -0.13 0.14 0.18 35 1 0.00 -0.06 -0.05 0.01 0.01 -0.02 0.01 -0.10 -0.07 36 1 -0.02 -0.01 -0.01 -0.03 0.06 0.05 -0.04 -0.09 -0.06 37 1 -0.04 -0.26 0.11 0.08 -0.07 0.02 -0.09 0.08 -0.06 38 6 -0.04 0.01 -0.01 -0.04 -0.08 0.00 -0.01 0.00 0.00 39 1 0.12 -0.04 -0.05 0.10 0.02 -0.05 0.04 0.06 -0.05 40 1 0.29 -0.03 0.00 0.31 -0.09 0.06 0.07 -0.03 0.03 41 1 -0.24 -0.13 -0.20 -0.14 -0.17 -0.11 0.00 -0.06 0.01 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.03 -0.01 47 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.01 48 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 49 1 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 50 1 -0.08 -0.09 0.02 -0.06 -0.10 -0.01 0.00 0.64 -0.43 51 1 -0.01 -0.06 -0.10 -0.07 0.12 0.12 -0.08 0.09 0.05 52 1 -0.04 -0.04 -0.04 0.06 0.02 -0.04 0.05 -0.07 -0.13 53 1 -0.14 0.07 0.13 0.06 0.00 -0.08 -0.04 0.07 0.02 55 56 57 A A A Frequencies -- 921.1278 934.3206 938.1417 Red. masses -- 2.4851 2.3435 2.3086 Frc consts -- 1.2423 1.2053 1.1971 IR Inten -- 18.2712 1.5738 4.8321 Dip. str. -- 79.1322 6.7198 20.5482 Rot. str. -- -13.2465 0.5606 10.6513 E-M angle -- 133.2681 87.6635 59.0906 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.06 0.01 -0.02 0.02 0.04 0.08 0.06 2 6 0.09 0.04 -0.08 -0.07 0.03 -0.02 -0.03 -0.08 -0.02 3 1 -0.09 0.04 -0.09 -0.02 -0.02 0.00 -0.10 0.20 -0.14 4 1 0.14 -0.19 -0.03 0.11 0.04 -0.01 0.18 -0.16 -0.07 5 6 -0.05 -0.08 0.01 0.05 0.03 0.01 0.00 0.00 -0.08 6 6 0.01 0.04 0.00 0.06 -0.02 0.02 0.01 0.01 -0.01 7 6 0.04 0.00 0.00 -0.04 0.05 0.04 -0.04 0.00 0.10 8 6 -0.06 -0.01 0.01 0.02 0.00 0.03 0.01 -0.03 -0.02 9 6 -0.03 -0.05 0.02 0.02 0.01 0.00 -0.05 0.05 0.03 10 6 -0.11 0.00 -0.03 0.10 -0.04 0.02 -0.09 0.08 -0.02 11 8 -0.01 0.00 0.01 0.01 -0.01 -0.03 0.02 -0.01 -0.01 12 6 -0.03 0.01 -0.04 -0.01 0.05 0.00 0.01 -0.01 -0.04 13 1 0.05 0.02 0.01 0.08 -0.04 -0.02 0.11 -0.26 -0.04 14 6 -0.02 -0.02 -0.04 0.00 -0.05 -0.05 -0.02 0.04 -0.04 15 6 0.03 0.00 0.07 0.06 -0.01 0.12 0.05 -0.01 0.00 16 6 0.02 -0.09 0.06 -0.02 0.02 -0.06 0.01 0.07 0.03 17 6 0.07 0.05 0.00 -0.08 0.00 0.01 0.12 -0.09 0.01 18 1 0.03 0.09 -0.06 0.00 0.01 -0.06 -0.14 -0.05 0.17 19 1 0.25 -0.14 0.26 -0.12 0.09 -0.06 -0.08 0.03 -0.18 20 1 0.17 -0.01 -0.17 -0.17 0.05 0.16 0.13 -0.27 -0.18 21 1 0.01 0.11 -0.03 -0.01 -0.05 0.03 -0.09 0.08 -0.04 22 6 -0.03 0.02 -0.04 -0.09 0.01 -0.12 -0.06 0.03 0.02 23 1 0.04 -0.06 -0.20 0.08 -0.25 -0.37 0.01 0.01 -0.13 24 6 0.05 0.04 0.02 0.06 0.05 0.03 0.01 -0.01 0.01 25 1 0.04 -0.03 0.10 0.00 0.05 0.14 -0.02 0.01 0.10 26 1 -0.02 -0.01 0.03 0.03 -0.07 0.07 0.09 -0.20 -0.05 27 1 -0.02 0.00 -0.02 -0.11 0.11 -0.19 -0.07 0.14 0.05 28 1 -0.07 0.02 -0.11 0.00 -0.02 -0.26 0.06 -0.01 -0.03 29 6 -0.04 -0.04 0.04 -0.07 -0.04 0.05 0.01 -0.01 0.00 30 6 -0.01 -0.04 0.01 -0.03 -0.05 -0.01 0.01 0.00 0.02 31 1 -0.06 -0.03 -0.03 -0.09 -0.05 -0.03 -0.07 -0.03 -0.01 32 1 0.10 0.12 -0.04 0.14 0.16 -0.04 0.06 0.08 -0.01 33 1 0.05 0.09 -0.04 0.05 0.11 -0.05 -0.04 0.00 -0.02 34 1 0.07 -0.08 -0.17 0.16 -0.17 -0.23 -0.03 0.03 0.00 35 1 0.04 0.04 -0.05 0.02 0.14 0.06 0.01 -0.02 -0.05 36 1 -0.03 0.14 0.09 0.05 0.11 0.07 -0.05 0.05 0.04 37 1 0.02 -0.02 0.00 -0.11 0.12 -0.07 -0.09 0.22 -0.14 38 6 0.01 0.18 -0.01 -0.02 -0.05 0.02 0.05 -0.11 0.06 39 1 0.08 0.14 -0.13 -0.07 0.00 0.00 -0.01 0.06 -0.11 40 1 -0.09 0.12 -0.12 -0.01 -0.05 0.07 0.08 0.04 -0.05 41 1 -0.13 -0.01 -0.04 0.18 -0.04 0.14 -0.18 0.06 -0.17 42 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 44 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.02 45 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 46 1 0.00 0.05 -0.01 0.00 0.04 -0.01 0.00 -0.05 0.01 47 1 0.03 -0.04 -0.02 0.02 -0.03 -0.01 -0.05 0.04 0.00 48 1 0.00 -0.02 -0.02 0.02 -0.02 -0.02 -0.05 0.06 0.03 49 1 0.01 0.00 0.01 -0.01 0.01 0.02 0.06 0.02 -0.01 50 1 -0.13 0.14 -0.11 0.07 0.19 -0.06 -0.11 0.08 -0.15 51 1 -0.15 0.24 0.23 0.04 -0.07 -0.08 0.05 -0.06 0.03 52 1 0.15 -0.01 -0.15 -0.04 -0.02 0.01 -0.13 0.08 0.21 53 1 0.09 0.02 -0.13 -0.05 0.01 0.06 0.02 -0.05 0.02 58 59 60 A A A Frequencies -- 951.3977 963.6155 968.6446 Red. masses -- 2.3414 1.8861 1.8084 Frc consts -- 1.2487 1.0318 0.9997 IR Inten -- 5.0591 4.1740 12.8422 Dip. str. -- 21.2137 17.2806 52.8912 Rot. str. -- 20.1213 5.9401 -28.8585 E-M angle -- 32.3092 78.8822 113.0636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.02 0.03 -0.05 0.04 -0.03 0.05 2 6 -0.02 -0.01 0.01 -0.05 0.00 0.06 0.04 0.02 -0.06 3 1 -0.04 -0.02 0.02 0.10 -0.02 0.06 -0.05 0.05 -0.08 4 1 -0.06 0.02 0.02 -0.05 0.17 0.00 0.13 -0.15 -0.03 5 6 -0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.03 6 6 0.06 -0.03 0.04 -0.03 -0.03 0.02 -0.06 -0.03 0.00 7 6 0.01 0.11 0.03 0.05 0.03 -0.07 0.06 0.01 -0.07 8 6 0.02 0.03 -0.02 0.01 -0.07 0.04 -0.03 0.00 -0.01 9 6 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.01 0.03 0.01 10 6 -0.01 0.01 -0.02 -0.05 0.05 -0.01 0.00 -0.02 0.01 11 8 0.01 0.00 -0.02 -0.01 0.02 0.01 -0.01 0.02 0.02 12 6 0.03 -0.08 0.03 -0.02 0.05 0.02 -0.05 0.02 -0.01 13 1 0.11 0.00 -0.03 -0.05 0.21 0.02 -0.04 0.17 0.02 14 6 -0.02 -0.11 0.02 0.02 -0.06 0.05 0.00 -0.01 0.06 15 6 0.03 -0.08 0.09 -0.01 0.00 0.01 0.02 -0.03 -0.01 16 6 0.00 -0.03 0.03 0.00 0.00 0.05 0.01 0.05 -0.02 17 6 0.01 0.02 -0.02 0.06 -0.01 -0.05 0.01 -0.04 0.03 18 1 0.02 0.03 -0.02 0.05 -0.06 0.07 -0.13 0.00 0.06 19 1 0.05 -0.03 0.10 0.02 -0.03 0.01 -0.07 0.04 -0.15 20 1 0.07 0.05 -0.04 0.11 0.03 -0.06 -0.04 -0.13 -0.01 21 1 0.02 -0.01 0.01 0.08 -0.05 -0.03 -0.11 0.03 0.02 22 6 -0.09 0.14 -0.07 0.03 0.00 -0.05 0.02 0.01 -0.03 23 1 -0.05 -0.25 -0.01 0.02 -0.07 0.04 -0.01 0.01 0.10 24 6 -0.06 -0.03 -0.01 0.01 0.02 0.02 -0.05 0.03 0.04 25 1 0.18 -0.20 0.00 0.03 -0.04 0.00 0.06 -0.11 0.05 26 1 0.07 0.01 0.15 -0.11 0.14 -0.01 -0.09 0.03 -0.06 27 1 -0.10 -0.06 -0.17 0.04 -0.10 -0.03 0.05 -0.10 0.07 28 1 -0.25 0.18 -0.09 -0.08 0.02 -0.07 -0.10 0.03 -0.04 29 6 0.06 0.07 -0.04 -0.05 0.01 0.03 -0.03 0.05 0.06 30 6 0.04 0.06 -0.03 -0.02 -0.03 -0.04 0.06 -0.04 -0.06 31 1 0.01 -0.08 -0.02 -0.03 -0.06 -0.02 -0.05 -0.24 -0.07 32 1 -0.11 -0.18 -0.03 0.01 -0.01 -0.03 -0.10 -0.23 -0.11 33 1 0.05 0.00 0.00 0.10 0.09 -0.02 0.33 0.24 -0.05 34 1 -0.19 0.19 0.35 0.10 -0.11 -0.09 -0.07 0.04 0.06 35 1 -0.05 -0.18 0.01 0.00 0.08 0.08 0.03 -0.19 -0.15 36 1 0.01 -0.29 -0.20 0.08 -0.05 -0.04 -0.02 -0.13 -0.11 37 1 -0.04 0.16 -0.04 0.13 -0.11 0.11 0.20 -0.09 0.10 38 6 0.01 0.03 -0.02 0.05 -0.06 -0.03 -0.01 -0.02 0.06 39 1 -0.05 -0.04 0.04 -0.05 -0.05 0.09 0.05 0.11 -0.12 40 1 -0.05 0.03 -0.02 0.06 -0.02 0.00 -0.02 -0.01 0.01 41 1 0.01 0.07 -0.03 -0.13 0.15 -0.21 0.03 -0.08 0.09 42 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 43 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 44 6 0.01 0.00 -0.01 0.02 0.03 -0.05 -0.03 -0.02 0.03 45 6 -0.01 0.00 0.00 -0.02 -0.03 0.05 0.02 0.03 -0.02 46 1 0.01 -0.03 0.01 0.01 -0.22 0.05 -0.02 0.15 -0.04 47 1 -0.02 0.03 0.01 -0.16 0.20 0.04 0.10 -0.14 -0.04 48 1 -0.02 0.02 0.01 -0.17 0.16 0.08 0.12 -0.09 -0.04 49 1 0.01 -0.01 -0.02 0.17 0.00 -0.11 -0.10 0.02 0.10 50 1 -0.03 -0.15 0.07 0.17 0.45 -0.21 -0.06 0.06 -0.06 51 1 0.02 0.02 0.07 0.01 -0.01 0.00 0.05 -0.11 -0.13 52 1 0.01 0.06 0.07 -0.02 -0.02 0.02 -0.09 -0.02 0.03 53 1 0.10 -0.07 -0.09 -0.01 -0.02 0.00 -0.11 0.05 0.12 61 62 63 A A A Frequencies -- 974.9221 980.4297 992.8451 Red. masses -- 1.6636 1.6385 2.1607 Frc consts -- 0.9316 0.9280 1.2549 IR Inten -- 2.6513 6.0536 4.6255 Dip. str. -- 10.8490 24.6322 18.5858 Rot. str. -- 6.6349 17.0492 10.6507 E-M angle -- 78.0727 66.3174 45.8476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.05 -0.03 0.02 -0.07 0.01 0.03 0.05 2 6 -0.01 0.02 -0.05 0.05 -0.02 0.06 -0.10 -0.03 0.00 3 1 -0.07 0.06 -0.07 0.08 -0.09 0.11 -0.04 0.12 -0.08 4 1 0.09 -0.13 -0.02 -0.15 0.18 0.03 0.10 -0.09 -0.03 5 6 0.02 0.01 -0.01 -0.02 -0.01 -0.03 0.01 0.00 0.04 6 6 -0.04 -0.04 0.01 0.02 0.01 0.01 -0.01 -0.01 -0.01 7 6 0.04 0.04 -0.05 0.00 0.01 0.00 -0.01 -0.01 0.00 8 6 0.00 -0.02 -0.02 0.00 -0.04 0.04 0.03 0.00 -0.03 9 6 0.01 0.02 0.01 -0.04 0.00 -0.02 0.03 -0.02 0.01 10 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.02 0.03 0.00 11 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.01 -0.04 -0.01 0.00 0.03 0.02 0.01 -0.01 -0.01 13 1 -0.05 0.15 0.01 0.03 0.01 0.00 -0.03 -0.01 0.00 14 6 0.01 -0.04 0.07 0.00 -0.03 -0.02 0.00 0.02 0.01 15 6 0.00 -0.05 0.00 -0.02 0.02 0.02 0.01 -0.01 -0.02 16 6 -0.01 0.02 0.00 0.01 0.01 0.03 -0.03 -0.04 0.02 17 6 0.01 -0.01 0.01 0.03 -0.02 -0.02 0.01 0.04 -0.03 18 1 -0.05 0.01 0.02 -0.04 -0.03 0.07 0.10 0.04 -0.08 19 1 -0.03 0.02 -0.03 -0.02 0.00 -0.05 0.01 0.00 0.16 20 1 0.00 -0.05 -0.01 0.10 -0.01 -0.08 0.02 0.08 0.00 21 1 -0.02 0.01 0.00 -0.01 -0.03 0.01 0.13 0.02 -0.06 22 6 -0.02 0.09 0.00 0.01 -0.02 -0.02 -0.01 0.01 0.01 23 1 -0.04 -0.02 0.20 0.01 -0.05 -0.05 0.00 0.05 0.03 24 6 0.04 -0.01 -0.08 0.01 -0.01 0.00 -0.01 0.02 0.01 25 1 0.11 -0.15 -0.06 -0.02 0.04 -0.02 0.00 -0.01 0.01 26 1 0.04 0.04 0.07 -0.03 0.06 0.03 0.02 -0.06 -0.03 27 1 -0.01 -0.05 0.01 0.00 -0.01 -0.05 0.00 0.01 0.03 28 1 -0.13 0.12 0.05 0.00 -0.02 -0.03 0.01 0.01 0.03 29 6 0.00 -0.04 -0.07 0.01 0.00 -0.01 -0.02 0.01 0.01 30 6 -0.06 0.03 0.05 -0.01 0.01 0.00 0.00 -0.02 -0.01 31 1 0.22 0.37 0.11 -0.05 0.00 0.00 0.02 -0.03 -0.01 32 1 0.01 0.11 0.16 0.05 0.08 0.00 -0.04 -0.08 -0.02 33 1 -0.30 -0.28 0.12 -0.06 -0.02 -0.01 0.10 0.06 0.00 34 1 0.13 -0.10 -0.12 0.02 -0.02 0.01 0.02 -0.03 -0.04 35 1 -0.02 0.25 0.19 -0.01 0.05 0.06 0.01 0.00 -0.01 36 1 0.06 0.13 0.11 0.03 -0.02 -0.01 0.00 0.01 0.00 37 1 0.14 -0.05 0.08 -0.04 0.00 -0.01 0.02 0.00 0.01 38 6 0.01 -0.01 0.03 0.01 -0.03 -0.02 0.04 -0.04 -0.01 39 1 0.01 0.06 -0.08 0.03 -0.06 0.09 -0.08 -0.03 -0.01 40 1 -0.01 0.01 0.00 -0.02 -0.02 0.00 0.05 0.04 -0.02 41 1 0.01 0.00 0.02 -0.04 0.06 -0.06 -0.01 0.12 -0.10 42 16 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 43 16 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.01 44 6 -0.01 -0.01 0.02 -0.03 -0.05 0.09 0.12 0.06 0.14 45 6 0.01 0.01 -0.01 0.01 0.07 -0.09 -0.10 -0.07 -0.14 46 1 -0.01 0.08 -0.02 0.01 0.33 -0.06 0.43 0.11 0.29 47 1 0.05 -0.07 -0.02 0.28 -0.33 -0.04 0.19 -0.01 0.10 48 1 0.06 -0.05 -0.02 0.32 -0.25 -0.10 -0.02 -0.18 -0.16 49 1 -0.05 0.01 0.05 -0.36 -0.06 0.14 -0.24 -0.32 -0.32 50 1 -0.07 0.14 -0.16 0.11 0.20 -0.05 -0.03 -0.05 -0.02 51 1 0.02 -0.07 -0.09 0.03 0.02 0.10 -0.05 0.02 -0.05 52 1 -0.05 -0.04 -0.02 -0.04 0.08 0.16 0.06 -0.08 -0.15 53 1 -0.11 0.05 0.11 0.12 -0.11 -0.11 -0.09 0.08 0.07 64 65 66 A A A Frequencies -- 995.5690 1014.9973 1026.5246 Red. masses -- 2.1449 1.8872 1.7694 Frc consts -- 1.2526 1.1455 1.0986 IR Inten -- 3.7415 5.4099 22.6443 Dip. str. -- 14.9926 21.2635 88.0029 Rot. str. -- -0.0583 6.9287 -9.0112 E-M angle -- 90.2036 79.2618 101.7679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.05 0.01 0.03 -0.06 0.00 -0.01 0.02 2 6 0.14 0.04 -0.01 0.04 -0.05 0.05 -0.01 0.01 -0.03 3 1 0.05 -0.14 0.10 0.04 -0.09 0.10 -0.03 0.02 -0.03 4 1 -0.09 0.10 0.02 -0.03 0.17 0.00 0.06 -0.05 -0.02 5 6 0.00 0.01 -0.06 -0.01 0.02 0.01 0.02 0.00 -0.02 6 6 0.00 0.01 0.01 -0.05 0.02 -0.04 0.11 -0.02 0.07 7 6 0.01 0.01 0.00 -0.01 -0.06 0.02 -0.07 0.03 -0.01 8 6 -0.04 -0.01 0.04 -0.01 -0.01 0.06 0.00 -0.01 -0.01 9 6 -0.04 0.04 -0.02 0.01 -0.01 -0.02 -0.05 0.01 -0.01 10 6 -0.03 -0.06 0.01 0.01 0.00 0.00 0.01 0.00 0.01 11 8 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 12 6 -0.02 0.02 0.01 0.01 0.00 0.01 0.03 -0.02 -0.02 13 1 0.04 0.01 0.00 -0.04 -0.08 0.01 0.03 0.08 0.00 14 6 -0.01 -0.03 -0.01 -0.03 0.11 0.02 0.08 -0.05 -0.02 15 6 -0.01 0.00 0.02 0.07 -0.10 0.02 -0.09 0.03 -0.02 16 6 0.04 0.06 -0.04 0.00 -0.01 -0.01 -0.01 0.00 0.00 17 6 -0.02 -0.06 0.05 -0.02 0.01 0.01 0.01 -0.01 0.00 18 1 -0.18 -0.04 0.11 0.03 0.00 -0.03 -0.02 0.02 -0.01 19 1 0.00 0.00 -0.25 0.00 0.00 0.02 -0.04 0.03 0.01 20 1 -0.06 -0.15 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 21 1 -0.21 -0.01 0.09 0.01 0.03 -0.02 -0.01 -0.01 0.00 22 6 0.01 -0.01 -0.02 -0.04 0.05 -0.08 0.05 0.03 0.06 23 1 -0.01 -0.05 -0.02 -0.01 0.18 0.03 0.08 -0.12 -0.06 24 6 0.01 -0.02 -0.01 -0.04 0.04 -0.05 -0.04 0.07 -0.03 25 1 0.01 0.00 -0.01 0.12 -0.14 0.00 -0.06 0.08 -0.16 26 1 -0.02 0.06 0.04 0.20 -0.23 0.05 -0.06 0.21 0.08 27 1 0.01 -0.02 -0.03 -0.05 -0.02 -0.15 0.04 -0.09 -0.02 28 1 -0.02 0.00 -0.04 -0.08 0.05 -0.08 -0.03 0.06 0.23 29 6 0.03 -0.01 -0.02 -0.01 0.01 0.01 -0.04 -0.01 0.01 30 6 0.00 0.02 0.01 0.04 -0.06 0.05 0.02 -0.05 0.04 31 1 -0.02 0.05 0.02 0.27 0.15 0.05 0.27 0.09 0.02 32 1 0.05 0.10 0.02 -0.21 -0.28 0.07 -0.23 -0.34 0.03 33 1 -0.12 -0.08 0.00 0.09 -0.05 0.11 0.23 0.06 0.10 34 1 -0.03 0.04 0.05 -0.05 0.03 -0.19 -0.02 0.00 -0.16 35 1 0.00 -0.01 0.00 0.10 -0.13 -0.32 0.06 -0.07 -0.19 36 1 -0.01 0.00 0.00 -0.18 0.28 0.20 -0.12 0.22 0.16 37 1 0.00 0.00 0.00 0.10 0.02 -0.01 -0.33 -0.09 -0.02 38 6 -0.03 0.05 0.04 -0.02 0.02 -0.02 0.00 -0.01 0.01 39 1 0.09 0.05 0.00 0.02 -0.13 0.11 -0.01 0.03 -0.04 40 1 -0.06 -0.06 0.02 0.00 0.00 0.00 0.00 0.01 0.00 41 1 0.02 -0.20 0.17 0.01 -0.04 0.03 0.01 -0.01 0.01 42 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.11 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.08 -0.10 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.29 -0.13 0.24 -0.02 -0.01 -0.01 0.01 -0.01 0.01 47 1 -0.03 0.21 0.10 0.00 0.00 0.00 -0.01 0.01 0.00 48 1 -0.23 0.03 -0.05 0.00 0.01 0.01 -0.01 0.00 0.00 49 1 0.07 -0.18 -0.31 0.00 0.00 0.00 0.01 0.00 0.00 50 1 0.03 0.09 0.00 0.05 0.21 -0.06 -0.05 0.10 -0.11 51 1 0.08 -0.06 0.03 0.01 -0.01 -0.01 0.03 0.03 0.12 52 1 -0.11 0.11 0.22 -0.01 -0.01 0.01 -0.03 0.10 0.16 53 1 0.09 -0.11 -0.05 0.01 -0.01 -0.02 0.15 -0.13 -0.12 67 68 69 A A A Frequencies -- 1031.9718 1042.9079 1054.3187 Red. masses -- 2.3845 2.0034 1.9671 Frc consts -- 1.4961 1.2839 1.2883 IR Inten -- 2.1021 10.7249 10.3457 Dip. str. -- 8.1262 41.0257 39.1466 Rot. str. -- -4.3810 -19.3726 2.4417 E-M angle -- 100.0024 121.0204 88.1528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.13 -0.01 -0.09 0.00 -0.01 0.07 0.05 0.00 2 6 -0.05 0.21 -0.01 0.05 0.01 0.01 -0.07 -0.08 0.04 3 1 0.11 -0.10 0.03 -0.12 -0.04 0.03 0.04 0.05 -0.01 4 1 -0.13 0.02 0.07 -0.18 -0.01 0.03 0.15 0.04 -0.04 5 6 0.02 -0.07 -0.02 0.01 -0.01 -0.03 0.00 -0.04 0.00 6 6 0.00 0.03 -0.02 -0.07 -0.01 -0.05 -0.01 0.01 -0.01 7 6 0.00 -0.01 0.04 -0.01 0.00 0.05 0.03 0.03 0.02 8 6 0.01 0.05 0.00 0.05 -0.04 -0.01 -0.03 0.00 0.01 9 6 0.03 -0.02 0.08 0.03 0.02 0.03 0.05 0.07 0.00 10 6 -0.06 -0.01 -0.02 -0.02 -0.03 -0.02 -0.06 -0.04 -0.05 11 8 0.01 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 12 6 -0.02 0.01 0.04 0.13 -0.09 0.00 -0.03 0.02 -0.02 13 1 0.02 -0.09 0.00 -0.01 -0.16 -0.02 0.02 -0.04 -0.01 14 6 -0.01 0.01 -0.03 0.05 0.04 -0.04 0.00 -0.07 -0.01 15 6 -0.01 -0.01 0.02 -0.06 -0.03 -0.01 -0.02 0.03 0.00 16 6 0.02 0.07 0.05 0.03 0.01 0.02 0.08 -0.01 0.03 17 6 0.04 -0.05 -0.07 -0.03 -0.01 0.00 -0.08 0.01 0.00 18 1 -0.07 -0.12 0.20 -0.06 -0.03 0.07 0.03 -0.13 0.12 19 1 0.01 -0.04 -0.22 0.09 -0.07 -0.08 0.37 -0.25 -0.12 20 1 0.07 0.04 -0.01 0.00 0.03 0.01 -0.16 0.08 0.16 21 1 -0.01 -0.18 0.06 -0.10 -0.07 0.08 -0.15 -0.14 0.16 22 6 0.01 -0.01 -0.03 0.02 0.08 0.04 0.00 -0.02 0.02 23 1 0.03 0.02 -0.10 0.13 0.18 -0.12 0.04 -0.12 -0.13 24 6 -0.01 0.00 -0.03 -0.01 0.04 0.06 0.01 0.01 -0.02 25 1 0.01 0.00 -0.04 -0.02 0.03 -0.19 -0.04 0.05 0.02 26 1 0.01 0.03 0.05 0.20 -0.09 0.14 -0.12 0.12 -0.03 27 1 0.00 -0.05 -0.10 -0.03 -0.08 -0.20 0.01 0.03 0.09 28 1 -0.03 0.00 -0.04 -0.07 0.12 0.26 0.03 -0.02 0.00 29 6 0.02 0.00 -0.01 -0.04 -0.02 0.01 -0.01 -0.02 -0.02 30 6 0.03 -0.01 0.04 -0.05 0.00 -0.04 0.03 0.00 0.03 31 1 0.11 0.09 0.03 -0.11 -0.21 -0.06 0.06 0.07 0.01 32 1 -0.07 -0.08 0.04 0.01 -0.07 -0.10 -0.01 -0.01 0.02 33 1 -0.02 -0.06 0.05 0.22 0.21 -0.06 -0.02 -0.03 0.02 34 1 -0.08 0.08 -0.02 0.13 -0.13 -0.04 -0.08 0.08 0.02 35 1 0.05 -0.12 -0.19 -0.05 0.18 0.23 0.03 -0.10 -0.13 36 1 -0.12 0.13 0.10 0.13 -0.08 -0.06 -0.09 0.06 0.05 37 1 -0.05 0.05 -0.05 -0.03 0.10 -0.06 0.03 0.06 -0.02 38 6 0.07 -0.07 0.01 0.00 0.06 -0.01 0.09 0.10 -0.06 39 1 -0.10 0.27 -0.03 0.01 -0.01 0.04 -0.18 -0.12 0.10 40 1 -0.05 -0.17 0.09 -0.09 -0.03 0.00 -0.12 -0.09 0.01 41 1 -0.07 0.20 -0.14 0.03 -0.01 0.06 -0.01 0.08 -0.02 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 44 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 45 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 46 1 0.03 0.02 0.02 -0.01 0.00 0.00 -0.01 0.02 -0.01 47 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 48 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 49 1 -0.04 -0.01 0.01 0.01 0.01 0.00 -0.03 -0.01 0.00 50 1 0.15 -0.14 0.19 -0.03 0.15 -0.17 -0.09 0.02 -0.03 51 1 -0.15 0.09 -0.01 -0.02 -0.04 -0.11 0.13 -0.23 -0.27 52 1 0.10 -0.13 -0.26 -0.04 -0.08 -0.07 -0.17 -0.04 0.08 53 1 -0.17 0.19 0.14 -0.16 0.11 0.16 -0.17 0.04 0.22 70 71 72 A A A Frequencies -- 1065.4171 1079.9103 1092.4127 Red. masses -- 1.9886 2.1509 2.1039 Frc consts -- 1.3299 1.4779 1.4793 IR Inten -- 50.8068 19.4377 5.1957 Dip. str. -- 190.2433 71.8065 18.9742 Rot. str. -- 64.6524 -7.8954 -3.5145 E-M angle -- 69.7506 94.7817 93.7838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 -0.04 -0.03 0.00 0.12 -0.01 -0.01 2 6 -0.06 0.07 -0.03 0.01 0.06 -0.02 -0.04 0.00 0.01 3 1 -0.05 0.00 -0.02 0.00 -0.02 0.00 0.17 0.00 0.00 4 1 0.00 -0.03 0.01 -0.12 -0.04 0.03 0.20 0.05 -0.03 5 6 0.03 -0.01 0.03 -0.05 0.06 0.07 -0.01 0.00 0.03 6 6 0.10 0.02 0.04 -0.11 -0.03 -0.06 -0.01 -0.02 -0.01 7 6 -0.06 -0.05 -0.06 0.05 0.04 0.05 -0.04 0.00 0.02 8 6 0.02 0.01 -0.01 0.02 0.00 0.00 -0.10 0.03 0.00 9 6 -0.04 0.02 -0.05 0.02 -0.02 -0.06 0.01 0.01 -0.01 10 6 -0.08 -0.01 0.02 -0.05 0.07 0.06 0.01 0.00 0.03 11 8 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 -0.01 12 6 0.02 -0.01 0.00 0.01 0.00 0.02 -0.11 -0.03 0.02 13 1 -0.08 0.12 0.03 0.04 -0.13 -0.03 -0.06 -0.07 -0.01 14 6 -0.01 0.10 0.03 0.00 -0.07 -0.02 0.08 0.08 -0.01 15 6 0.05 -0.03 0.00 -0.03 0.02 0.00 -0.08 -0.08 0.05 16 6 0.07 0.00 -0.03 0.05 -0.05 -0.09 -0.02 0.00 -0.02 17 6 -0.05 -0.01 0.05 -0.01 0.01 0.13 0.02 0.01 0.01 18 1 0.17 -0.16 0.03 0.28 -0.07 -0.16 0.04 0.01 -0.05 19 1 0.29 -0.17 -0.10 0.18 -0.06 0.07 -0.02 0.02 0.03 20 1 -0.29 -0.12 0.22 -0.24 -0.25 0.12 -0.04 -0.04 0.02 21 1 -0.05 0.02 0.03 0.04 0.30 -0.13 0.07 0.07 -0.07 22 6 -0.02 0.01 -0.02 0.01 0.00 0.02 0.10 0.05 -0.06 23 1 -0.10 0.16 0.27 0.09 -0.14 -0.26 0.16 0.27 -0.05 24 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.05 -0.05 0.04 25 1 0.07 -0.09 0.05 -0.08 0.09 -0.05 0.07 -0.06 -0.30 26 1 0.13 -0.19 -0.01 -0.07 0.10 0.00 0.10 0.16 0.27 27 1 -0.02 0.01 -0.02 -0.01 -0.01 -0.05 0.11 -0.28 -0.13 28 1 0.00 0.00 -0.06 0.01 0.01 0.07 -0.22 0.14 0.13 29 6 0.01 0.02 0.02 -0.01 -0.02 -0.01 -0.02 0.01 -0.02 30 6 -0.03 -0.01 -0.04 0.02 0.00 0.02 0.02 0.01 0.00 31 1 -0.06 -0.06 -0.01 0.06 0.04 0.01 -0.23 -0.08 -0.01 32 1 0.01 0.00 -0.02 -0.03 -0.04 0.01 0.21 0.27 -0.05 33 1 0.01 0.02 -0.02 0.02 -0.01 0.02 -0.14 0.01 -0.10 34 1 0.10 -0.10 -0.04 -0.05 0.06 0.02 -0.05 0.06 0.05 35 1 -0.03 0.11 0.14 0.02 -0.07 -0.09 0.01 -0.06 -0.05 36 1 0.11 -0.06 -0.05 -0.07 0.04 0.04 -0.03 -0.01 -0.01 37 1 -0.13 -0.19 0.04 0.20 0.20 -0.03 -0.20 -0.02 -0.04 38 6 0.10 0.01 -0.04 0.03 -0.08 -0.01 0.01 -0.02 -0.01 39 1 -0.05 0.04 -0.02 0.18 0.05 -0.08 -0.02 0.01 0.00 40 1 0.07 -0.08 0.01 0.24 0.13 -0.08 0.07 -0.02 0.02 41 1 -0.16 0.03 -0.14 -0.21 -0.07 -0.17 -0.04 0.00 -0.05 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 46 1 0.02 0.02 0.01 0.02 0.01 0.01 0.00 0.00 0.00 47 1 0.01 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.00 48 1 0.03 -0.01 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 49 1 -0.03 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 50 1 0.01 -0.04 0.01 0.08 0.02 0.01 -0.08 0.05 0.00 51 1 0.10 -0.04 0.08 0.06 -0.05 -0.04 0.04 -0.05 -0.04 52 1 -0.05 0.13 0.22 0.01 0.01 0.02 -0.02 0.01 0.03 53 1 0.18 -0.19 -0.14 0.07 -0.05 -0.08 0.01 -0.03 0.00 73 74 75 A A A Frequencies -- 1106.3511 1119.0798 1132.8980 Red. masses -- 2.5138 2.6844 1.1217 Frc consts -- 1.8129 1.9807 0.8482 IR Inten -- 3.4916 4.5310 5.1725 Dip. str. -- 12.5904 16.1525 18.2145 Rot. str. -- -21.8493 14.2574 -29.0772 E-M angle -- 135.1596 7.4701 119.5256 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.03 0.12 -0.05 -0.06 0.01 -0.01 0.00 2 6 -0.04 0.04 0.02 0.03 0.04 0.00 0.00 0.01 0.01 3 1 0.01 -0.13 0.07 0.04 -0.24 0.13 0.02 -0.01 0.01 4 1 0.16 0.14 -0.03 0.33 0.23 -0.08 0.03 0.02 -0.01 5 6 -0.01 -0.01 0.07 -0.07 0.11 0.07 0.04 -0.03 -0.04 6 6 -0.05 0.00 -0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 7 6 0.03 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 8 6 -0.06 0.03 0.03 -0.11 0.06 0.04 -0.01 0.01 0.00 9 6 -0.02 -0.02 -0.03 0.03 -0.06 -0.02 -0.02 0.01 0.01 10 6 -0.01 -0.12 0.13 -0.03 0.06 -0.11 0.01 0.01 0.01 11 8 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.01 12 6 0.06 -0.04 -0.05 0.05 -0.05 -0.08 0.00 0.00 -0.01 13 1 -0.08 -0.05 -0.01 -0.05 0.03 0.00 0.00 0.00 0.00 14 6 -0.02 -0.03 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 15 6 0.01 0.03 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 16 6 -0.11 0.09 -0.04 0.10 0.00 0.04 -0.01 -0.02 0.00 17 6 0.10 -0.03 -0.05 -0.06 -0.03 0.02 0.00 0.01 0.01 18 1 -0.13 0.06 -0.01 0.20 -0.19 0.13 0.00 0.03 -0.04 19 1 -0.21 0.15 -0.06 -0.05 0.01 -0.14 0.04 -0.02 0.04 20 1 -0.01 -0.09 0.00 0.10 0.10 -0.03 -0.05 -0.03 0.03 21 1 0.25 0.08 -0.21 -0.03 -0.08 0.05 -0.02 0.02 0.01 22 6 -0.04 0.02 0.04 -0.04 0.03 0.04 0.00 0.00 0.00 23 1 0.01 -0.06 -0.06 -0.04 -0.04 0.09 0.00 0.00 0.00 24 6 0.00 0.03 0.01 0.00 0.04 0.02 0.00 0.00 0.00 25 1 -0.06 0.07 0.07 -0.04 0.05 0.07 -0.01 0.01 0.01 26 1 0.05 -0.13 -0.06 0.10 -0.17 -0.03 0.01 -0.01 0.00 27 1 -0.05 0.09 0.02 -0.05 0.08 0.02 0.00 0.01 0.00 28 1 0.06 0.00 0.09 0.05 0.01 0.12 0.00 0.00 0.01 29 6 -0.01 -0.05 -0.02 -0.02 -0.07 -0.03 0.00 -0.01 0.00 30 6 -0.01 0.02 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 31 1 0.03 -0.04 -0.02 0.01 -0.07 -0.02 0.00 0.00 0.00 32 1 -0.03 -0.06 -0.03 -0.01 -0.05 -0.05 0.00 -0.01 0.00 33 1 0.11 0.08 0.00 0.13 0.10 -0.01 0.01 0.01 0.00 34 1 -0.01 0.02 0.05 -0.01 0.02 0.08 0.00 0.00 0.01 35 1 -0.02 0.03 0.07 -0.03 0.05 0.12 0.00 0.00 0.01 36 1 0.00 -0.03 -0.01 0.01 -0.05 -0.03 0.00 -0.01 0.00 37 1 0.20 0.06 0.02 0.03 -0.02 0.02 0.03 0.00 0.01 38 6 0.12 0.09 -0.08 -0.06 -0.10 0.08 -0.01 -0.01 0.00 39 1 -0.14 -0.13 0.15 -0.02 -0.12 0.12 -0.04 0.04 0.01 40 1 0.15 -0.38 0.25 -0.15 0.03 -0.04 0.02 0.05 -0.02 41 1 -0.09 -0.16 0.00 0.04 0.20 -0.06 0.00 0.02 -0.02 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 44 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 -0.03 0.01 45 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.02 46 1 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.34 0.05 -0.21 47 1 0.03 -0.03 0.00 0.03 0.00 0.03 0.46 -0.14 0.28 48 1 0.02 0.01 0.02 -0.02 0.03 0.03 -0.04 0.35 0.44 49 1 -0.01 -0.02 -0.03 0.00 0.00 0.00 -0.03 -0.27 -0.32 50 1 -0.24 0.00 -0.04 -0.36 -0.01 -0.04 -0.02 -0.01 0.00 51 1 0.04 -0.01 0.05 -0.04 0.06 0.01 -0.01 0.03 0.04 52 1 0.00 0.06 0.09 0.14 -0.06 -0.17 -0.01 0.02 0.04 53 1 0.09 -0.10 -0.09 0.05 0.02 -0.09 0.00 0.00 0.01 76 77 78 A A A Frequencies -- 1139.2289 1157.4015 1167.4868 Red. masses -- 2.6342 1.9172 1.8629 Frc consts -- 2.0143 1.5131 1.4961 IR Inten -- 14.3952 4.9078 1.2364 Dip. str. -- 50.4099 16.9165 4.2247 Rot. str. -- 5.9418 29.0019 8.1560 E-M angle -- 83.1889 42.4208 65.0950 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.04 -0.01 0.03 0.04 -0.05 0.00 0.02 2 6 -0.02 0.05 0.04 -0.01 -0.03 0.00 0.02 0.03 -0.06 3 1 0.12 -0.09 0.04 -0.10 0.05 -0.02 -0.14 -0.01 0.00 4 1 0.11 0.14 -0.02 0.08 -0.04 -0.02 0.01 0.00 -0.01 5 6 0.19 -0.15 -0.13 0.13 0.12 -0.07 -0.01 -0.06 0.13 6 6 -0.07 0.01 -0.02 -0.06 -0.03 -0.01 0.01 0.00 0.00 7 6 0.02 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 8 6 -0.05 0.03 0.03 0.03 -0.01 -0.02 0.05 -0.01 -0.01 9 6 -0.08 0.06 0.03 -0.07 -0.08 0.03 -0.01 0.04 -0.07 10 6 0.06 0.05 -0.01 -0.03 -0.03 -0.05 0.02 0.00 -0.05 11 8 -0.01 0.03 0.05 0.00 0.02 0.02 -0.01 0.00 0.00 12 6 0.03 -0.02 -0.03 -0.01 -0.01 0.02 0.02 -0.02 0.02 13 1 -0.11 -0.04 -0.02 -0.04 -0.01 -0.01 -0.37 -0.11 -0.02 14 6 -0.02 -0.01 0.01 0.01 0.00 0.03 -0.02 0.02 0.05 15 6 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.02 -0.03 16 6 -0.04 -0.07 0.01 0.03 0.02 0.02 -0.01 0.02 0.05 17 6 0.00 0.06 0.01 -0.05 -0.04 0.02 0.01 0.02 -0.06 18 1 0.06 0.07 -0.11 0.21 -0.20 0.10 -0.01 -0.02 0.08 19 1 0.18 -0.12 0.20 -0.11 0.05 -0.09 -0.01 -0.01 -0.02 20 1 -0.24 -0.07 0.15 -0.12 -0.02 0.12 0.01 0.10 0.03 21 1 -0.01 0.05 0.01 0.10 -0.01 -0.07 0.13 -0.07 -0.04 22 6 -0.02 0.01 0.01 0.01 0.01 0.00 -0.01 0.01 0.01 23 1 0.02 0.02 -0.04 0.10 -0.09 -0.23 0.15 0.02 -0.33 24 6 0.01 0.02 0.01 0.01 -0.03 0.01 0.02 -0.02 0.02 25 1 -0.06 0.07 0.04 -0.03 0.03 -0.06 -0.04 0.03 -0.01 26 1 0.08 -0.13 -0.02 -0.09 0.14 -0.01 -0.06 0.05 -0.06 27 1 -0.03 0.03 -0.05 0.02 -0.03 0.04 -0.02 0.01 -0.02 28 1 0.03 0.01 0.08 -0.01 0.02 0.07 0.03 0.01 0.09 29 6 -0.02 -0.06 -0.03 -0.01 0.07 -0.01 -0.04 0.04 -0.05 30 6 0.01 0.03 0.01 0.01 -0.02 0.01 0.03 -0.02 0.02 31 1 0.01 -0.02 -0.01 -0.08 0.00 0.00 -0.10 -0.01 0.00 32 1 0.01 -0.01 -0.02 0.06 0.09 0.00 0.09 0.11 -0.02 33 1 0.06 0.05 -0.01 -0.09 -0.04 -0.03 -0.08 0.00 -0.05 34 1 -0.04 0.05 0.08 0.00 -0.01 -0.07 -0.05 0.05 -0.05 35 1 -0.02 -0.02 0.02 0.03 -0.02 -0.09 0.04 -0.07 -0.14 36 1 -0.03 -0.03 -0.02 -0.03 0.04 0.03 -0.08 0.06 0.05 37 1 0.21 0.02 0.04 0.22 0.08 0.02 0.19 0.02 0.05 38 6 -0.08 -0.06 -0.01 0.01 0.05 0.00 -0.03 -0.01 0.06 39 1 -0.09 0.11 0.03 -0.16 -0.19 0.15 0.10 -0.08 -0.03 40 1 0.02 0.15 -0.06 -0.12 -0.23 0.12 -0.10 -0.01 0.01 41 1 0.05 0.19 -0.11 0.03 0.08 0.00 0.08 0.14 0.00 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 43 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.01 0.02 0.00 0.00 0.00 0.00 0.05 0.03 0.02 45 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.05 -0.03 46 1 0.10 -0.02 0.06 0.03 0.00 0.02 -0.26 0.06 -0.15 47 1 -0.24 0.09 -0.13 -0.01 0.00 -0.01 0.09 0.05 0.09 48 1 0.00 -0.18 -0.23 0.01 -0.01 -0.01 -0.09 0.03 0.01 49 1 0.01 0.14 0.17 0.00 0.00 0.00 0.01 0.19 0.22 50 1 -0.10 0.00 0.02 -0.01 -0.06 -0.01 0.04 -0.02 -0.01 51 1 0.01 0.04 0.15 -0.18 0.29 0.32 0.18 -0.17 -0.06 52 1 -0.12 0.15 0.27 0.21 0.06 -0.09 -0.12 0.09 0.20 53 1 0.01 -0.06 0.02 0.13 0.05 -0.22 0.08 -0.18 -0.04 79 80 81 A A A Frequencies -- 1174.4440 1176.5146 1193.0787 Red. masses -- 1.4798 1.6640 1.7450 Frc consts -- 1.2026 1.3571 1.4635 IR Inten -- 2.2054 0.3798 14.8216 Dip. str. -- 7.4914 1.2877 49.5603 Rot. str. -- 10.3453 -4.4988 -33.4669 E-M angle -- 42.4864 139.4515 110.8891 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 -0.02 -0.03 0.02 -0.01 -0.02 2 6 0.00 0.00 0.02 0.02 0.04 0.00 -0.01 0.00 0.04 3 1 0.01 -0.03 0.02 -0.08 -0.13 0.07 0.05 -0.04 0.03 4 1 0.03 0.02 -0.01 0.14 0.12 -0.05 0.02 0.06 0.00 5 6 -0.01 0.01 -0.04 0.00 -0.04 0.01 -0.04 0.03 -0.06 6 6 -0.03 0.00 -0.01 -0.03 0.00 -0.02 0.08 0.01 0.05 7 6 0.00 0.01 0.02 0.00 0.01 0.03 -0.02 -0.02 -0.04 8 6 -0.02 0.01 0.00 -0.01 0.02 0.01 -0.02 0.02 0.01 9 6 0.01 -0.01 0.02 0.00 0.02 -0.01 0.02 -0.01 0.03 10 6 -0.01 0.00 0.02 0.01 0.01 0.00 -0.01 0.02 0.07 11 8 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 12 6 0.01 0.01 -0.02 0.06 -0.02 -0.04 0.02 -0.06 0.01 13 1 0.19 0.02 0.01 -0.02 -0.06 0.00 -0.08 0.08 0.02 14 6 0.02 -0.01 -0.03 0.02 -0.02 0.00 -0.03 0.02 0.08 15 6 -0.02 0.00 0.01 -0.02 -0.01 -0.01 0.04 -0.01 -0.04 16 6 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.01 -0.01 -0.05 17 6 0.01 0.00 0.02 0.01 0.01 0.00 -0.01 -0.02 0.02 18 1 0.05 -0.02 -0.03 -0.01 0.02 -0.02 -0.23 0.16 -0.07 19 1 0.01 0.00 0.00 0.02 -0.01 0.03 0.12 -0.05 0.03 20 1 -0.04 -0.06 0.01 0.00 0.00 -0.01 0.11 -0.02 -0.11 21 1 0.00 0.06 -0.03 0.01 0.01 0.00 -0.25 -0.06 0.16 22 6 0.00 -0.01 0.01 -0.04 0.00 0.04 -0.02 0.02 -0.01 23 1 -0.04 0.03 0.13 0.10 0.10 -0.08 0.01 -0.30 -0.25 24 6 -0.02 0.00 0.00 -0.03 -0.04 0.02 0.00 -0.04 0.02 25 1 0.09 -0.11 0.00 0.20 -0.27 0.00 -0.15 0.17 0.02 26 1 -0.04 0.08 0.03 -0.20 0.27 -0.02 -0.05 0.00 -0.10 27 1 0.02 0.01 0.12 0.02 0.08 0.32 -0.04 0.01 -0.10 28 1 -0.03 -0.01 -0.17 -0.03 -0.03 -0.32 0.09 0.03 0.39 29 6 0.05 0.03 0.03 0.07 0.15 0.00 0.00 0.10 -0.04 30 6 -0.03 -0.02 -0.01 -0.04 -0.07 0.01 0.00 -0.04 0.02 31 1 0.02 -0.02 0.00 -0.11 -0.10 -0.02 -0.14 -0.06 -0.01 32 1 -0.05 -0.06 0.01 -0.01 -0.02 -0.03 0.07 0.07 -0.04 33 1 0.01 -0.01 0.02 -0.05 0.00 -0.04 -0.07 0.01 -0.06 34 1 0.07 -0.08 -0.06 0.13 -0.16 -0.26 0.02 -0.04 -0.15 35 1 -0.01 0.08 0.06 0.04 0.13 -0.03 0.05 0.04 -0.09 36 1 0.06 0.02 0.01 0.05 0.15 0.11 -0.02 0.09 0.07 37 1 -0.13 0.00 -0.04 -0.12 0.00 -0.03 0.15 -0.01 0.04 38 6 0.02 -0.01 -0.02 -0.03 -0.02 0.00 0.03 -0.02 -0.06 39 1 -0.08 0.00 0.05 -0.02 -0.06 0.08 -0.03 0.07 0.01 40 1 0.04 -0.05 0.03 0.01 0.04 -0.01 0.13 0.20 -0.12 41 1 -0.03 0.02 -0.05 0.00 0.02 -0.02 -0.09 -0.17 0.02 42 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.10 0.06 0.04 -0.04 -0.02 -0.02 0.02 0.01 0.01 45 6 -0.07 -0.08 -0.05 0.03 0.03 0.02 -0.01 0.00 0.00 46 1 -0.47 0.12 -0.29 0.19 -0.05 0.12 -0.08 0.02 -0.05 47 1 0.06 0.12 0.10 -0.05 -0.04 -0.05 -0.03 0.02 -0.01 48 1 -0.14 -0.05 -0.10 0.06 0.01 0.02 -0.01 -0.04 -0.04 49 1 0.00 0.37 0.45 0.00 -0.15 -0.17 -0.01 0.04 0.05 50 1 -0.08 -0.03 0.00 -0.20 -0.11 0.01 -0.08 -0.01 -0.01 51 1 -0.05 0.04 0.01 0.04 -0.05 -0.03 -0.07 0.04 -0.03 52 1 0.03 -0.03 -0.05 -0.05 0.02 0.06 0.04 -0.08 -0.13 53 1 -0.03 0.05 0.02 -0.01 -0.03 0.03 -0.07 0.10 0.05 82 83 84 A A A Frequencies -- 1200.3906 1221.9828 1228.3227 Red. masses -- 1.6880 1.7102 1.4336 Frc consts -- 1.4331 1.5047 1.2744 IR Inten -- 1.4255 1.9052 5.1506 Dip. str. -- 4.7374 6.2200 16.7284 Rot. str. -- 9.1266 -6.6018 -0.3475 E-M angle -- 45.0746 119.3091 90.4835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 2 6 -0.01 0.00 0.02 0.01 0.03 0.00 0.03 -0.02 0.02 3 1 -0.08 -0.03 0.02 -0.14 -0.11 0.06 0.02 -0.02 0.01 4 1 -0.02 0.01 0.00 0.13 0.06 -0.04 -0.15 -0.04 0.03 5 6 0.00 0.05 -0.05 -0.01 -0.01 0.00 -0.06 -0.06 -0.07 6 6 0.02 -0.03 0.04 0.00 0.01 -0.01 0.04 0.00 0.03 7 6 0.00 0.03 -0.03 -0.02 -0.03 0.00 -0.01 0.00 -0.02 8 6 0.05 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.02 9 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.03 0.03 0.02 10 6 -0.01 0.01 0.04 0.00 0.01 0.01 -0.02 0.00 -0.04 11 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.05 0.02 -0.03 0.02 -0.01 -0.01 0.03 -0.02 0.00 13 1 -0.29 -0.05 -0.03 0.16 0.09 0.03 0.08 0.10 0.02 14 6 0.02 0.00 0.04 -0.02 0.07 0.03 -0.01 0.02 0.05 15 6 -0.01 -0.01 0.00 0.00 -0.03 -0.02 0.03 0.00 -0.01 16 6 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 17 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.01 0.05 0.06 18 1 -0.13 0.08 -0.03 -0.05 0.04 -0.01 0.45 -0.23 -0.05 19 1 0.05 -0.02 0.01 0.05 -0.03 0.01 -0.31 0.18 0.01 20 1 0.07 -0.01 -0.06 0.02 0.00 -0.02 -0.02 -0.07 -0.02 21 1 -0.15 -0.04 0.10 -0.03 -0.02 0.02 0.13 0.22 -0.13 22 6 -0.04 -0.01 0.04 -0.01 0.00 -0.03 -0.04 0.00 0.00 23 1 0.20 0.39 -0.09 0.19 0.01 -0.48 0.06 0.03 -0.09 24 6 0.04 0.02 0.02 0.01 0.00 -0.08 0.01 0.00 0.01 25 1 0.21 -0.28 0.03 0.07 -0.10 -0.04 0.06 -0.08 0.06 26 1 -0.10 0.12 -0.01 -0.15 0.20 -0.04 -0.12 0.11 -0.08 27 1 -0.02 0.08 0.17 0.04 0.00 0.19 -0.05 0.05 -0.03 28 1 -0.02 -0.05 -0.35 0.06 0.00 0.19 0.08 -0.02 0.18 29 6 -0.10 -0.10 -0.08 -0.03 -0.03 0.19 -0.04 0.00 -0.03 30 6 0.05 0.03 0.03 0.02 0.03 -0.08 0.01 0.00 0.01 31 1 -0.02 -0.01 -0.01 0.17 0.24 0.05 -0.04 -0.01 0.00 32 1 0.08 0.08 -0.04 -0.06 0.02 0.17 0.04 0.05 -0.02 33 1 0.03 0.07 -0.04 -0.11 -0.20 0.12 -0.01 0.02 -0.03 34 1 -0.15 0.17 0.14 0.02 0.00 0.19 -0.04 0.04 0.01 35 1 0.01 -0.12 -0.07 -0.07 -0.10 0.10 0.01 -0.03 -0.04 36 1 -0.13 0.00 0.00 0.08 -0.25 -0.21 -0.04 0.02 0.01 37 1 -0.16 -0.10 0.03 -0.07 -0.02 -0.03 -0.15 -0.09 0.00 38 6 0.03 -0.01 -0.04 -0.01 -0.01 -0.01 0.00 0.02 0.02 39 1 -0.04 -0.06 0.07 -0.06 -0.07 0.09 -0.15 0.25 -0.08 40 1 0.07 0.11 -0.07 0.02 0.04 -0.02 -0.04 -0.33 0.20 41 1 -0.06 -0.12 0.02 -0.01 0.00 -0.02 0.00 0.05 -0.03 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.05 0.01 -0.03 0.00 0.00 0.00 0.02 -0.01 0.02 47 1 -0.01 0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 48 1 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 49 1 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 50 1 0.06 -0.03 0.04 -0.13 0.00 -0.07 0.01 0.03 0.01 51 1 -0.07 0.07 0.04 0.01 -0.01 -0.01 0.00 -0.05 -0.12 52 1 0.07 -0.03 -0.09 0.00 0.00 0.00 -0.08 -0.05 -0.01 53 1 0.00 0.06 -0.02 -0.01 -0.01 0.01 -0.09 0.05 0.12 85 86 87 A A A Frequencies -- 1250.3568 1253.2675 1265.8651 Red. masses -- 1.3035 1.3230 1.3959 Frc consts -- 1.2006 1.2243 1.3179 IR Inten -- 20.1836 5.8219 3.1587 Dip. str. -- 64.3980 18.5322 9.9548 Rot. str. -- 17.0668 -12.5219 -27.1878 E-M angle -- 71.9431 117.3630 126.4910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.02 -0.01 -0.02 0.00 0.01 -0.01 2 6 0.04 0.04 -0.01 -0.04 -0.04 0.00 0.04 -0.01 0.00 3 1 -0.35 -0.14 0.07 0.29 0.13 -0.07 -0.09 -0.07 0.05 4 1 0.23 0.10 -0.06 -0.23 -0.09 0.07 -0.09 -0.06 0.01 5 6 -0.01 -0.01 0.01 0.02 0.05 0.03 -0.06 0.03 -0.01 6 6 -0.04 0.01 -0.03 -0.03 0.00 -0.02 0.02 0.02 0.00 7 6 0.01 0.01 0.01 -0.01 0.00 0.00 -0.03 -0.02 -0.01 8 6 0.05 -0.02 -0.04 -0.04 0.01 0.03 0.02 -0.01 0.01 9 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 -0.01 0.01 10 6 0.01 0.01 0.01 0.02 -0.02 0.00 0.05 -0.01 0.01 11 8 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 12 6 -0.04 0.00 0.03 0.02 -0.02 0.00 0.03 0.00 -0.01 13 1 0.28 0.09 0.02 0.15 0.05 0.01 0.36 0.19 0.04 14 6 0.00 -0.03 -0.01 0.00 0.02 0.01 0.01 0.02 0.06 15 6 0.05 0.02 0.01 0.04 0.01 0.01 -0.02 -0.04 -0.02 16 6 -0.01 0.00 -0.01 -0.01 0.03 0.03 -0.05 0.03 0.00 17 6 0.01 -0.01 0.00 0.01 -0.03 -0.04 0.04 -0.03 -0.02 18 1 -0.07 0.05 -0.02 -0.14 0.05 0.06 -0.11 0.06 0.00 19 1 0.11 -0.06 0.01 0.20 -0.12 -0.01 0.34 -0.20 0.01 20 1 -0.01 -0.03 0.01 -0.15 -0.03 0.14 -0.23 -0.14 0.17 21 1 -0.01 0.00 0.01 0.09 -0.04 -0.06 0.07 0.03 -0.09 22 6 -0.01 -0.02 -0.02 -0.06 -0.02 -0.02 0.01 0.02 0.03 23 1 -0.08 0.14 0.31 0.06 0.12 -0.04 -0.03 -0.22 -0.02 24 6 0.02 -0.01 0.01 -0.01 0.01 0.01 0.02 0.00 0.01 25 1 0.05 -0.03 0.11 0.19 -0.22 0.10 -0.14 0.15 -0.09 26 1 -0.13 0.10 -0.08 -0.26 0.28 -0.09 0.10 -0.08 0.05 27 1 -0.08 0.03 -0.30 -0.07 0.09 -0.06 0.06 -0.03 0.19 28 1 0.10 -0.02 0.35 0.14 -0.03 0.35 -0.09 0.02 -0.31 29 6 -0.05 0.01 -0.04 0.03 -0.03 -0.03 -0.06 0.00 -0.04 30 6 0.02 -0.01 0.02 -0.01 0.01 0.00 0.02 0.00 0.01 31 1 -0.05 0.00 0.00 0.00 -0.06 -0.01 -0.05 0.00 0.00 32 1 0.05 0.06 -0.02 -0.01 -0.04 -0.04 0.05 0.06 -0.02 33 1 -0.02 0.02 -0.04 0.05 0.04 -0.01 -0.02 0.03 -0.04 34 1 -0.04 0.04 -0.02 0.01 -0.01 0.01 -0.05 0.05 0.00 35 1 0.02 -0.05 -0.07 -0.01 0.05 0.04 0.02 -0.04 -0.04 36 1 -0.06 0.04 0.03 0.01 0.03 0.02 -0.06 0.00 0.00 37 1 -0.23 -0.07 -0.03 -0.11 -0.03 -0.02 0.03 0.01 -0.01 38 6 -0.02 -0.01 -0.01 -0.01 0.02 0.02 -0.05 0.01 0.02 39 1 -0.17 -0.23 0.23 0.27 0.11 -0.20 -0.04 0.07 -0.02 40 1 0.02 0.00 0.01 -0.02 0.06 -0.04 0.00 -0.11 0.10 41 1 -0.01 0.07 -0.07 0.05 0.11 -0.02 0.04 0.35 -0.19 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46 1 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.02 -0.01 0.01 47 1 -0.03 0.01 -0.02 0.05 -0.01 0.02 -0.01 0.00 -0.01 48 1 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.00 0.01 0.00 49 1 -0.01 -0.02 -0.02 0.01 0.02 0.03 -0.01 -0.02 -0.01 50 1 -0.05 -0.03 -0.07 0.07 0.07 0.04 -0.02 -0.01 0.00 51 1 0.00 -0.01 0.00 -0.02 0.04 0.05 -0.04 0.01 -0.03 52 1 0.00 0.00 0.00 0.03 0.01 0.00 0.02 -0.04 -0.05 53 1 0.01 -0.01 0.00 0.04 -0.01 -0.06 -0.01 0.04 0.00 88 89 90 A A A Frequencies -- 1275.5479 1281.3164 1285.5370 Red. masses -- 1.5084 1.3471 1.7496 Frc consts -- 1.4460 1.3030 1.7036 IR Inten -- 3.5020 4.0089 23.2568 Dip. str. -- 10.9528 12.4819 72.1726 Rot. str. -- 29.8046 4.7350 48.5781 E-M angle -- 29.5886 84.1562 2.4189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.00 0.01 0.01 -0.01 0.02 0.03 2 6 -0.03 0.02 0.00 0.02 0.00 -0.02 0.04 0.01 -0.01 3 1 0.04 0.03 -0.02 -0.01 0.02 -0.01 -0.18 -0.06 0.05 4 1 0.08 0.05 -0.02 -0.05 -0.06 0.02 0.10 -0.02 -0.04 5 6 0.05 -0.04 0.04 -0.01 0.00 0.01 -0.03 -0.01 -0.02 6 6 -0.04 0.03 -0.05 0.01 0.00 0.01 0.04 0.00 0.02 7 6 -0.05 -0.05 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 8 6 0.02 0.01 0.01 0.00 0.00 0.00 0.03 -0.01 -0.01 9 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 10 6 -0.03 0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 11 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 12 6 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.06 0.02 0.02 13 1 0.59 0.24 0.06 -0.08 -0.04 -0.01 -0.27 -0.12 -0.02 14 6 0.03 0.05 0.05 0.00 0.02 -0.01 0.01 0.07 -0.04 15 6 0.00 -0.05 0.00 0.00 -0.01 0.01 0.00 -0.04 0.04 16 6 0.03 -0.01 0.02 0.00 0.01 0.00 -0.02 -0.01 -0.03 17 6 -0.03 0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.01 18 1 0.04 -0.03 0.03 0.01 -0.02 0.02 -0.01 0.03 -0.06 19 1 -0.22 0.13 -0.02 0.02 -0.01 -0.01 0.08 -0.05 0.02 20 1 0.16 0.13 -0.10 -0.03 -0.02 0.03 0.01 -0.05 -0.04 21 1 -0.01 -0.04 0.03 0.04 0.01 -0.03 -0.09 0.00 0.06 22 6 -0.02 0.02 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.07 23 1 -0.05 -0.22 0.03 -0.01 -0.05 -0.03 -0.07 -0.17 -0.04 24 6 0.00 0.01 0.03 -0.01 0.01 0.01 -0.04 0.03 0.02 25 1 -0.06 0.06 -0.07 0.02 -0.02 -0.02 0.03 -0.02 -0.07 26 1 -0.10 0.17 0.02 -0.06 0.09 0.01 -0.18 0.26 0.04 27 1 0.04 0.00 0.24 0.02 0.00 0.10 0.08 0.00 0.33 28 1 -0.02 0.01 -0.08 0.01 0.00 0.06 0.04 0.00 0.18 29 6 -0.01 -0.06 -0.08 0.04 -0.03 -0.02 0.12 -0.10 -0.06 30 6 0.00 0.01 0.02 -0.01 0.01 0.00 -0.04 0.02 0.01 31 1 -0.03 -0.07 -0.01 0.02 -0.04 -0.01 0.07 -0.13 -0.03 32 1 0.03 0.00 -0.07 -0.02 -0.04 -0.03 -0.05 -0.12 -0.09 33 1 0.06 0.09 -0.04 0.05 0.03 0.01 0.15 0.09 0.02 34 1 -0.04 0.05 0.03 0.01 -0.01 0.02 0.02 -0.02 0.06 35 1 0.00 0.01 0.01 -0.01 0.04 0.04 -0.03 0.12 0.12 36 1 -0.04 0.04 0.03 0.02 0.02 0.01 0.05 0.06 0.04 37 1 0.10 0.06 -0.03 0.07 0.03 0.00 0.24 0.09 0.02 38 6 0.04 -0.01 -0.02 0.00 0.00 0.02 -0.03 0.00 0.00 39 1 0.09 -0.07 0.01 -0.16 0.00 0.05 -0.20 -0.10 0.14 40 1 -0.01 0.15 -0.12 -0.02 0.01 -0.01 0.03 -0.14 0.11 41 1 -0.02 -0.29 0.18 0.01 0.04 -0.01 -0.02 0.14 -0.12 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.09 -0.04 0.03 -0.04 0.01 -0.01 45 6 0.00 0.00 0.00 -0.02 0.08 0.07 0.01 -0.03 -0.03 46 1 -0.02 0.01 -0.01 -0.41 0.09 -0.29 0.18 -0.04 0.12 47 1 0.01 0.00 0.00 -0.35 0.11 -0.17 0.11 -0.04 0.05 48 1 0.00 -0.01 0.00 0.02 -0.27 -0.30 -0.01 0.13 0.14 49 1 0.01 0.01 0.00 -0.04 -0.32 -0.41 0.00 0.11 0.16 50 1 0.06 0.00 0.03 0.04 0.02 0.01 0.12 0.01 0.02 51 1 0.05 -0.03 0.02 0.00 -0.01 -0.02 -0.01 -0.01 -0.03 52 1 -0.03 0.04 0.07 0.00 0.00 0.00 -0.01 -0.02 -0.02 53 1 0.02 -0.05 -0.01 0.00 0.00 0.00 -0.03 0.03 0.02 91 92 93 A A A Frequencies -- 1311.3259 1317.1023 1324.8786 Red. masses -- 1.3035 1.2432 1.2137 Frc consts -- 1.3207 1.2707 1.2552 IR Inten -- 13.2385 5.6033 25.7937 Dip. str. -- 40.2751 16.9721 77.6684 Rot. str. -- 25.1943 18.9309 24.5238 E-M angle -- 71.4232 58.9658 66.7237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.06 -0.02 -0.01 0.03 0.01 0.00 2 6 0.00 0.01 -0.01 -0.02 -0.04 0.08 0.00 0.01 -0.01 3 1 0.09 0.06 -0.01 -0.23 -0.17 0.09 -0.05 -0.04 0.02 4 1 -0.01 -0.06 -0.01 0.46 0.33 -0.16 -0.13 -0.10 0.03 5 6 0.01 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 6 6 -0.04 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 7 6 0.06 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.02 0.04 0.00 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 11 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 13 1 0.02 0.00 -0.01 -0.10 -0.05 -0.01 -0.02 0.00 0.00 14 6 -0.07 -0.05 0.03 0.00 0.00 -0.02 -0.01 0.00 0.00 15 6 0.01 -0.01 0.02 -0.01 0.00 0.01 0.01 -0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.02 -0.05 0.07 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 -0.15 -0.04 0.14 -0.02 -0.01 0.01 21 1 0.01 0.00 0.00 0.16 0.07 -0.14 0.01 0.00 0.00 22 6 -0.01 0.02 -0.09 0.00 0.00 -0.03 0.00 0.00 0.00 23 1 0.07 0.25 -0.06 -0.04 -0.03 0.06 0.00 0.03 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.25 0.32 0.00 -0.01 0.01 -0.01 -0.05 0.06 -0.01 26 1 0.15 -0.18 0.05 0.02 -0.01 0.03 -0.04 0.05 -0.01 27 1 0.15 -0.02 0.57 0.05 -0.01 0.16 0.00 0.00 -0.02 28 1 0.04 0.03 0.21 0.01 0.01 0.08 -0.01 0.00 -0.03 29 6 0.02 0.01 -0.02 -0.01 -0.01 0.00 0.01 0.00 0.00 30 6 -0.01 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 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 35 1 0.01 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 36 1 0.02 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 -0.42 -0.21 0.00 0.00 0.00 0.01 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 -0.01 -0.01 39 1 0.01 -0.14 0.07 0.30 0.37 -0.28 -0.07 -0.03 0.04 40 1 0.00 0.00 0.00 -0.03 0.10 -0.09 0.00 0.01 0.00 41 1 0.00 -0.01 0.00 0.04 -0.09 0.11 -0.01 -0.05 0.03 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.04 -0.08 45 6 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.09 46 1 0.00 0.00 0.00 -0.03 -0.02 -0.02 0.02 -0.16 0.04 47 1 0.00 0.00 0.00 0.06 0.00 0.04 0.56 -0.06 0.36 48 1 0.00 0.00 0.00 -0.01 -0.08 -0.09 -0.09 -0.40 -0.50 49 1 0.00 0.00 0.00 0.02 -0.01 -0.03 0.14 0.02 -0.05 50 1 0.14 0.04 0.07 0.08 -0.03 0.01 -0.07 0.00 -0.03 51 1 -0.01 0.01 0.00 -0.04 0.02 -0.01 0.00 0.00 0.00 52 1 -0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 53 1 0.03 -0.03 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1327.3699 1332.9052 1345.3128 Red. masses -- 1.2547 1.3181 1.5414 Frc consts -- 1.3025 1.3797 1.6436 IR Inten -- 4.9150 1.6090 2.3843 Dip. str. -- 14.7719 4.8159 7.0705 Rot. str. -- -23.1368 12.4849 -6.3645 E-M angle -- 142.1895 49.2582 102.4966 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.03 -0.03 -0.03 0.00 0.04 0.01 -0.04 2 6 0.00 0.01 0.00 -0.02 -0.02 0.01 -0.05 0.00 0.01 3 1 -0.22 -0.19 0.10 0.13 0.09 -0.07 -0.13 -0.18 0.11 4 1 -0.27 -0.20 0.06 0.18 0.18 -0.04 -0.25 -0.17 0.04 5 6 -0.01 0.00 -0.01 0.01 0.01 0.00 0.03 0.00 0.02 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 8 6 0.01 -0.02 0.00 0.00 0.00 -0.02 0.02 0.00 0.03 9 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 10 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.02 0.03 0.00 0.01 0.01 0.05 -0.02 0.00 13 1 -0.09 -0.03 -0.01 -0.02 0.01 0.00 -0.09 -0.07 -0.01 14 6 -0.02 0.00 -0.02 -0.04 0.00 -0.01 0.05 -0.01 -0.10 15 6 0.05 -0.06 0.01 0.08 -0.09 0.01 0.00 -0.01 0.04 16 6 0.02 0.01 0.05 -0.02 -0.01 -0.04 0.00 -0.01 -0.03 17 6 0.01 0.00 -0.03 -0.01 0.00 0.02 -0.01 0.01 0.01 18 1 -0.04 -0.02 0.10 0.04 0.01 -0.07 0.01 0.02 -0.06 19 1 -0.09 0.05 0.00 0.05 -0.03 0.00 -0.04 0.02 0.00 20 1 -0.22 -0.03 0.19 0.17 0.03 -0.15 0.14 0.05 -0.12 21 1 0.18 0.05 -0.14 -0.16 -0.04 0.12 -0.17 -0.07 0.14 22 6 0.00 0.01 0.02 0.00 0.02 0.05 -0.02 0.00 -0.07 23 1 -0.01 0.14 0.05 0.03 0.25 0.02 -0.18 -0.01 0.40 24 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.01 -0.01 25 1 -0.21 0.28 -0.05 -0.30 0.39 -0.06 -0.01 0.04 -0.01 26 1 -0.17 0.20 -0.03 -0.24 0.29 -0.06 -0.07 0.11 0.04 27 1 -0.01 0.00 -0.06 -0.06 0.01 -0.20 0.08 0.01 0.38 28 1 -0.04 0.01 -0.11 -0.08 0.02 -0.20 0.07 0.00 0.19 29 6 0.02 -0.01 0.00 0.02 -0.02 0.01 -0.11 0.04 0.03 30 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.01 0.00 31 1 0.02 -0.01 0.00 0.04 -0.01 0.00 -0.10 0.05 0.00 32 1 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.01 0.02 0.07 33 1 0.01 0.00 0.01 0.03 0.00 0.02 -0.11 -0.05 -0.02 34 1 0.00 0.00 0.02 0.01 -0.01 0.02 -0.05 0.05 -0.03 35 1 0.00 0.02 0.04 -0.01 0.02 0.04 0.01 -0.07 -0.03 36 1 0.00 0.01 0.00 0.01 0.00 -0.01 -0.10 -0.04 -0.02 37 1 -0.05 -0.02 0.00 -0.06 -0.02 -0.01 0.22 0.13 0.00 38 6 0.01 -0.02 -0.03 0.00 0.02 0.03 0.00 0.01 0.02 39 1 -0.17 0.12 0.00 0.27 0.00 -0.10 0.19 0.11 -0.14 40 1 -0.05 0.28 -0.20 0.04 -0.23 0.16 0.03 -0.12 0.09 41 1 0.02 -0.20 0.15 -0.01 0.17 -0.11 -0.02 0.13 -0.09 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.01 45 6 0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 46 1 0.03 0.03 0.02 -0.04 0.01 -0.03 -0.03 0.01 -0.02 47 1 -0.10 0.01 -0.06 -0.03 0.01 -0.02 -0.03 0.00 -0.02 48 1 0.03 0.11 0.15 0.00 -0.02 -0.03 0.00 0.01 0.00 49 1 -0.02 0.03 0.04 -0.01 -0.03 -0.03 -0.01 -0.02 -0.02 50 1 -0.25 -0.03 -0.11 -0.11 -0.03 -0.05 -0.19 0.01 -0.07 51 1 -0.02 0.01 -0.02 0.01 0.00 0.02 0.04 -0.01 0.04 52 1 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.03 0.03 0.01 53 1 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.01 0.00 97 98 99 A A A Frequencies -- 1357.5579 1369.2979 1373.1586 Red. masses -- 1.4508 1.2686 1.3533 Frc consts -- 1.5753 1.4014 1.5035 IR Inten -- 3.0840 1.4745 8.0794 Dip. str. -- 9.0629 4.2960 23.4728 Rot. str. -- 12.3295 2.7544 -6.2095 E-M angle -- 27.8195 71.2102 98.4710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.03 0.01 0.01 -0.01 -0.01 0.01 0.01 2 6 0.07 -0.01 -0.02 0.01 -0.02 0.01 0.02 -0.02 0.00 3 1 0.46 0.34 -0.17 -0.08 -0.07 0.05 -0.02 0.00 0.01 4 1 0.16 0.14 -0.03 -0.02 -0.03 0.00 0.07 0.02 -0.02 5 6 -0.04 0.00 -0.01 0.04 0.01 0.04 -0.02 0.01 0.02 6 6 0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.01 0.02 7 6 -0.01 0.00 0.01 -0.04 0.00 -0.01 -0.09 -0.01 -0.01 8 6 -0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.02 10 6 0.00 0.02 -0.01 0.01 0.06 -0.03 -0.01 -0.03 0.03 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.05 -0.04 -0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 13 1 -0.11 -0.04 0.00 0.10 0.08 0.01 0.17 0.16 0.03 14 6 0.03 0.00 -0.07 -0.01 -0.05 0.01 0.00 -0.09 0.00 15 6 0.03 -0.03 0.02 0.00 0.01 0.00 0.00 0.01 0.01 16 6 -0.01 0.01 0.02 -0.04 0.02 -0.01 0.06 -0.04 0.00 17 6 0.00 -0.01 0.00 -0.07 -0.04 0.03 0.03 0.02 -0.03 18 1 -0.03 0.00 0.05 -0.06 0.04 0.00 -0.13 0.08 -0.01 19 1 0.08 -0.05 0.00 0.34 -0.21 0.01 -0.30 0.19 0.00 20 1 -0.09 -0.04 0.08 0.31 0.12 -0.22 -0.19 -0.03 0.15 21 1 0.18 0.07 -0.15 0.21 0.02 -0.14 -0.15 -0.04 0.10 22 6 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 23 1 -0.12 0.01 0.27 0.13 0.28 -0.05 0.21 0.50 -0.04 24 6 0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 25 1 -0.07 0.11 -0.02 -0.01 0.01 0.04 -0.04 0.03 0.07 26 1 -0.13 0.18 -0.01 0.05 -0.04 0.02 0.05 -0.02 0.03 27 1 0.00 0.02 0.08 0.01 0.01 0.02 0.01 0.02 0.03 28 1 0.01 0.01 0.03 0.00 0.00 0.03 -0.01 0.01 0.05 29 6 -0.07 0.03 0.04 0.02 0.00 0.00 0.03 0.01 0.00 30 6 0.02 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.02 31 1 -0.08 0.04 -0.01 0.03 -0.01 0.00 0.03 -0.02 -0.01 32 1 -0.01 -0.01 0.07 0.00 0.00 -0.02 -0.01 -0.01 -0.02 33 1 -0.09 -0.05 0.00 0.02 0.00 0.01 0.00 -0.01 0.02 34 1 -0.02 0.02 -0.02 0.02 -0.01 -0.03 0.04 -0.03 -0.06 35 1 0.00 -0.05 -0.02 0.00 0.01 -0.02 0.00 -0.01 -0.06 36 1 -0.05 -0.05 -0.03 0.02 -0.01 0.00 0.04 -0.05 -0.01 37 1 0.15 0.09 -0.01 0.15 0.09 0.00 0.36 0.21 -0.01 38 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.01 -0.01 0.01 -0.01 39 1 -0.35 -0.08 0.17 -0.33 0.38 -0.10 -0.13 0.11 -0.02 40 1 -0.02 0.08 -0.05 0.06 -0.20 0.14 -0.03 0.08 -0.05 41 1 0.01 -0.15 0.09 0.04 -0.22 0.17 -0.06 0.20 -0.18 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.04 -0.01 0.02 0.01 0.00 0.01 0.01 -0.01 0.01 47 1 0.04 0.00 0.03 -0.01 0.00 -0.01 0.02 0.00 0.01 48 1 0.00 0.00 0.01 0.01 0.01 0.03 -0.01 -0.01 -0.02 49 1 0.02 0.03 0.02 0.01 0.02 0.01 -0.01 -0.01 0.01 50 1 0.13 0.05 0.07 0.02 0.00 0.00 0.15 0.02 0.06 51 1 -0.03 0.00 -0.05 0.05 -0.05 0.01 -0.01 0.05 0.03 52 1 -0.02 -0.02 0.01 0.06 0.05 0.02 -0.01 0.02 0.08 53 1 -0.02 0.03 0.01 0.02 -0.01 -0.03 -0.07 0.05 0.03 100 101 102 A A A Frequencies -- 1382.6573 1386.5299 1395.5830 Red. masses -- 1.4230 1.4194 1.3660 Frc consts -- 1.6028 1.6077 1.5676 IR Inten -- 8.0216 8.4424 2.6108 Dip. str. -- 23.1447 24.2911 7.4631 Rot. str. -- -16.0388 8.9849 -2.7767 E-M angle -- 125.4949 73.3561 98.5589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.01 2 6 0.03 -0.04 0.01 -0.01 0.02 0.00 0.02 -0.02 0.00 3 1 -0.01 -0.01 0.02 0.01 0.00 -0.01 0.27 0.18 -0.12 4 1 0.04 0.02 -0.02 0.00 0.01 0.00 0.01 0.13 0.00 5 6 0.04 0.02 0.06 -0.03 0.01 0.00 0.00 0.00 0.00 6 6 -0.05 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.06 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 8 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.06 0.00 -0.01 9 6 0.00 -0.01 -0.03 0.01 -0.01 -0.01 0.00 0.01 0.01 10 6 -0.02 0.02 0.02 -0.01 0.13 -0.08 0.00 -0.01 0.01 11 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 0.06 0.11 13 1 -0.06 -0.10 -0.03 0.02 0.01 0.00 0.03 0.01 0.00 14 6 0.00 0.05 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 15 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.02 0.00 16 6 0.10 -0.07 -0.01 0.00 -0.07 0.02 0.04 -0.01 0.00 17 6 -0.03 0.00 -0.02 0.06 0.03 -0.06 -0.02 0.00 0.01 18 1 -0.41 0.25 -0.03 -0.18 0.13 -0.04 -0.14 0.07 0.01 19 1 -0.22 0.14 0.02 0.01 -0.02 0.16 -0.07 0.05 -0.01 20 1 -0.02 0.08 0.05 -0.35 -0.15 0.22 0.00 0.03 0.01 21 1 0.00 -0.03 0.00 -0.16 -0.11 0.15 0.10 0.04 -0.08 22 6 0.00 0.01 0.02 0.00 0.00 -0.01 0.01 -0.02 -0.05 23 1 -0.11 -0.28 0.01 0.01 0.02 0.00 0.04 0.04 -0.04 24 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 25 1 -0.01 0.01 -0.03 0.01 -0.02 0.00 0.06 -0.06 0.00 26 1 -0.05 0.04 -0.02 0.01 -0.02 0.00 0.07 -0.11 0.01 27 1 -0.02 0.00 -0.04 0.01 0.00 0.01 0.05 -0.05 0.11 28 1 -0.01 0.00 -0.04 0.00 0.00 0.01 0.05 -0.02 0.04 29 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 30 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.03 -0.02 31 1 -0.03 0.01 0.00 0.01 0.00 0.00 0.12 0.06 0.05 32 1 0.00 -0.01 0.01 0.00 0.01 0.00 0.05 0.12 -0.04 33 1 -0.02 0.00 -0.01 0.01 0.00 0.00 0.13 0.06 -0.02 34 1 0.01 0.00 0.03 -0.01 0.01 0.00 -0.12 0.07 0.07 35 1 -0.01 -0.02 0.00 0.00 0.01 0.01 0.01 0.11 0.19 36 1 0.00 0.01 0.00 -0.01 0.01 0.00 -0.12 0.14 0.06 37 1 -0.27 -0.16 0.01 0.03 0.02 0.00 0.04 0.01 0.01 38 6 -0.01 0.00 -0.01 0.02 -0.02 0.02 -0.01 0.00 0.00 39 1 -0.37 0.41 -0.10 0.14 -0.12 0.02 -0.05 0.05 -0.01 40 1 0.03 -0.15 0.11 0.05 -0.46 0.32 0.01 0.00 0.00 41 1 -0.08 0.13 -0.15 0.02 -0.42 0.27 -0.02 0.09 -0.07 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46 1 0.01 -0.01 0.01 -0.03 0.02 -0.02 0.01 0.00 0.00 47 1 0.01 0.00 0.01 -0.04 0.01 -0.02 0.01 0.00 0.01 48 1 -0.01 0.00 -0.01 0.03 0.00 0.03 -0.01 0.00 -0.01 49 1 -0.01 0.00 0.01 0.02 0.01 -0.03 -0.01 0.00 0.01 50 1 0.12 0.02 0.05 -0.08 -0.02 -0.03 -0.66 -0.12 -0.28 51 1 0.04 0.02 0.08 -0.04 0.07 0.02 0.01 -0.05 -0.04 52 1 0.02 0.06 0.08 -0.02 -0.01 0.03 0.02 0.00 -0.04 53 1 -0.02 -0.01 0.00 -0.04 0.03 0.02 0.03 -0.01 -0.02 103 104 105 A A A Frequencies -- 1406.0232 1419.8027 1428.3549 Red. masses -- 1.3739 1.2791 1.2140 Frc consts -- 1.6002 1.5191 1.4593 IR Inten -- 2.5637 1.6629 10.1014 Dip. str. -- 7.2742 4.6724 28.2131 Rot. str. -- -13.9897 -2.9813 -6.5246 E-M angle -- 120.8576 107.6728 103.6248 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 2 6 -0.03 0.03 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 3 1 -0.08 -0.05 0.02 0.07 0.06 -0.05 0.02 0.01 0.00 4 1 -0.02 -0.03 0.01 -0.01 0.05 0.01 0.03 0.02 -0.01 5 6 -0.01 -0.04 -0.07 0.00 0.00 0.00 0.01 0.02 0.02 6 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 7 6 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 9 6 -0.01 0.03 0.05 0.01 -0.01 -0.01 -0.06 0.05 0.08 10 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 -0.02 -0.01 0.03 0.05 0.00 0.00 0.00 13 1 -0.03 0.03 0.01 -0.01 0.04 0.02 0.01 0.03 0.02 14 6 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.09 -0.03 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 17 6 -0.08 -0.01 0.04 -0.01 0.00 0.00 0.04 0.01 -0.02 18 1 -0.41 0.21 0.02 -0.03 0.01 0.00 0.09 -0.04 -0.02 19 1 -0.06 0.06 0.00 0.00 0.00 -0.01 -0.04 0.02 0.03 20 1 0.03 0.05 -0.02 0.01 0.00 -0.01 -0.08 0.00 0.09 21 1 0.44 0.14 -0.32 0.05 0.01 -0.03 -0.23 -0.03 0.14 22 6 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 23 1 0.01 0.04 0.01 0.02 -0.02 -0.05 0.01 0.01 -0.01 24 6 0.01 0.00 0.00 0.07 0.07 0.00 0.02 0.02 0.00 25 1 -0.01 0.01 0.01 0.01 -0.03 0.02 -0.01 -0.01 0.02 26 1 -0.01 0.02 0.00 0.05 -0.01 0.03 0.02 0.01 0.01 27 1 -0.01 0.01 -0.02 0.01 0.02 0.03 0.00 0.02 -0.01 28 1 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 29 6 0.00 0.00 0.01 0.01 -0.03 -0.03 0.00 0.00 0.00 30 6 -0.01 0.00 0.00 -0.03 0.05 0.06 0.00 -0.01 0.00 31 1 -0.02 -0.02 -0.01 -0.31 -0.24 -0.17 -0.10 -0.07 -0.05 32 1 -0.01 -0.03 0.01 -0.17 -0.40 0.07 -0.06 -0.12 0.04 33 1 -0.03 -0.02 0.01 -0.34 -0.15 0.10 -0.10 -0.05 0.03 34 1 0.01 -0.01 -0.02 0.18 -0.08 -0.22 -0.03 0.02 0.01 35 1 0.01 0.00 -0.03 0.00 -0.14 -0.28 0.01 0.05 0.03 36 1 0.03 -0.03 -0.01 0.13 -0.28 -0.11 0.00 0.02 0.01 37 1 0.08 0.06 -0.02 -0.06 -0.01 -0.03 0.01 0.03 -0.02 38 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 39 1 0.31 -0.29 0.05 0.01 -0.01 0.00 -0.13 0.15 -0.03 40 1 0.08 -0.14 0.09 0.00 0.00 0.00 -0.04 0.01 0.00 41 1 -0.02 0.10 -0.05 0.00 0.02 -0.01 -0.01 -0.05 0.00 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 47 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 49 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 50 1 0.13 0.03 0.05 -0.29 -0.05 -0.13 0.01 0.02 -0.01 51 1 -0.03 -0.14 -0.19 0.00 0.05 0.06 0.12 -0.38 -0.23 52 1 -0.02 -0.10 -0.20 -0.01 0.02 0.05 0.16 -0.10 -0.49 53 1 0.17 -0.06 -0.09 -0.08 0.01 0.06 0.42 -0.23 -0.24 106 107 108 A A A Frequencies -- 1436.7567 1480.3399 1486.5696 Red. masses -- 1.2078 1.0787 1.0850 Frc consts -- 1.4689 1.3928 1.4127 IR Inten -- 8.9753 6.5936 6.7302 Dip. str. -- 24.9214 17.7693 18.0613 Rot. str. -- 0.7419 -11.2923 1.1929 E-M angle -- 88.5426 116.1871 84.3422 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 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 1 0.05 0.02 -0.01 0.02 -0.01 0.02 -0.01 -0.01 0.01 4 1 -0.01 0.01 0.00 0.01 -0.03 -0.01 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.04 -0.05 0.01 8 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.03 0.03 0.00 0.00 0.00 -0.27 0.43 0.26 14 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.01 0.00 0.00 -0.01 0.00 18 1 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.02 19 1 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.03 20 1 -0.02 0.00 0.02 -0.02 -0.03 -0.02 0.04 0.08 0.05 21 1 -0.03 0.00 0.02 0.02 -0.03 0.02 -0.06 0.07 -0.03 22 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 1 -0.04 -0.05 0.04 0.00 0.00 0.00 -0.01 -0.03 0.00 24 6 -0.06 -0.05 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 25 1 0.02 0.00 -0.05 0.00 0.00 0.00 -0.04 -0.02 0.12 26 1 -0.05 0.00 -0.02 0.00 0.00 0.00 0.08 0.07 0.08 27 1 0.01 -0.04 0.03 0.00 0.00 0.00 0.00 -0.12 -0.01 28 1 0.04 -0.01 -0.01 0.00 0.00 0.00 0.10 -0.02 -0.03 29 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 30 6 -0.04 0.06 0.07 0.00 0.00 0.00 0.02 0.00 0.00 31 1 0.29 0.16 0.13 0.00 0.00 0.00 0.04 -0.12 -0.05 32 1 0.15 0.32 -0.11 0.00 0.00 0.00 0.02 0.08 0.02 33 1 0.27 0.14 -0.08 0.00 0.00 0.00 0.05 -0.08 0.12 34 1 0.22 -0.11 -0.27 0.00 0.00 0.00 -0.05 0.06 -0.17 35 1 0.01 -0.17 -0.41 0.00 0.00 0.00 -0.02 0.03 0.18 36 1 0.21 -0.38 -0.14 0.00 0.00 0.00 -0.25 -0.08 -0.05 37 1 -0.04 0.03 -0.05 0.00 0.00 0.00 -0.17 0.33 -0.45 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.02 0.02 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 40 1 -0.01 0.00 0.00 0.08 -0.01 -0.03 -0.09 0.00 0.03 41 1 0.00 -0.01 0.00 0.04 0.00 0.08 -0.04 -0.05 -0.06 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.01 0.05 0.02 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.06 0.01 0.01 0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.18 -0.43 0.11 -0.01 -0.03 0.01 47 1 0.00 0.00 0.00 0.12 -0.29 -0.37 0.01 -0.02 -0.02 48 1 0.00 0.00 0.00 -0.40 0.25 -0.21 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.40 -0.22 0.18 0.00 0.00 0.00 50 1 -0.10 0.00 -0.04 0.00 0.00 0.00 0.03 0.00 0.01 51 1 0.05 -0.08 -0.02 0.01 -0.01 0.00 -0.10 0.08 -0.04 52 1 0.04 -0.02 -0.12 0.01 0.00 0.00 -0.11 -0.04 0.07 53 1 0.07 -0.07 -0.02 0.00 0.00 0.00 0.04 0.00 -0.04 109 110 111 A A A Frequencies -- 1488.5917 1492.4926 1492.9630 Red. masses -- 1.0877 1.0668 1.0955 Frc consts -- 1.4200 1.4002 1.4387 IR Inten -- 3.2126 2.4680 2.4701 Dip. str. -- 8.6098 6.5969 6.6005 Rot. str. -- 3.8908 -1.3121 5.8514 E-M angle -- 55.7289 97.4824 16.1017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.03 -0.01 0.03 -0.05 0.02 -0.05 4 1 0.00 0.01 0.00 0.01 -0.03 -0.02 -0.03 0.05 0.03 5 6 0.00 0.01 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 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 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 1 -0.05 0.09 0.05 -0.07 0.12 0.07 0.03 -0.05 -0.03 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 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 16 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 17 6 -0.01 0.05 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 18 1 0.04 0.04 -0.04 -0.02 -0.04 0.03 -0.06 -0.13 0.10 19 1 -0.04 0.00 -0.06 0.01 0.01 0.05 0.04 0.05 0.16 20 1 -0.12 -0.37 -0.27 0.01 0.04 0.03 0.04 0.13 0.10 21 1 0.26 -0.35 0.19 -0.03 0.03 -0.02 -0.11 0.12 -0.06 22 6 0.00 0.00 0.00 0.03 -0.03 -0.01 -0.01 0.01 0.00 23 1 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 25 1 -0.01 -0.01 0.04 0.08 0.04 -0.22 -0.03 -0.01 0.08 26 1 0.03 0.02 0.03 -0.12 -0.15 -0.14 0.05 0.06 0.05 27 1 0.00 -0.03 0.00 0.00 0.39 0.01 0.00 -0.15 0.00 28 1 0.02 -0.01 -0.01 -0.35 0.08 0.08 0.13 -0.03 -0.03 29 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 31 1 0.01 -0.04 -0.01 0.15 0.11 0.08 -0.06 -0.04 -0.03 32 1 0.01 0.03 0.01 0.04 -0.17 -0.30 -0.02 0.06 0.12 33 1 0.02 -0.02 0.04 -0.24 0.09 -0.20 0.09 -0.03 0.07 34 1 -0.01 0.02 -0.05 0.15 -0.10 0.01 -0.05 0.03 0.00 35 1 0.00 0.01 0.04 -0.10 -0.20 0.14 0.04 0.07 -0.05 36 1 -0.05 -0.03 -0.01 -0.17 0.06 0.01 0.07 -0.02 0.00 37 1 -0.04 0.06 -0.09 -0.03 0.10 -0.12 0.02 -0.04 0.05 38 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.44 -0.03 -0.15 0.03 -0.01 -0.01 0.01 -0.02 0.01 41 1 0.21 0.25 0.29 0.02 0.00 0.03 0.01 -0.03 0.03 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 -0.05 -0.03 45 6 0.01 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.01 46 1 0.06 0.13 -0.04 0.07 0.14 -0.04 0.17 0.37 -0.11 47 1 -0.04 0.10 0.12 -0.04 0.10 0.13 -0.10 0.27 0.35 48 1 -0.03 0.02 -0.02 -0.13 0.08 -0.07 -0.34 0.20 -0.19 49 1 -0.03 -0.02 0.02 -0.12 -0.07 0.06 -0.32 -0.19 0.16 50 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 51 1 0.03 -0.07 -0.03 0.01 0.04 0.05 -0.02 0.02 -0.01 52 1 0.08 0.06 0.00 -0.04 -0.05 -0.05 -0.03 -0.01 0.01 53 1 0.00 0.07 -0.04 0.00 -0.09 0.05 0.01 -0.01 0.00 112 113 114 A A A Frequencies -- 1496.6825 1498.8418 1503.3307 Red. masses -- 1.0817 1.0606 1.0913 Frc consts -- 1.4277 1.4039 1.4532 IR Inten -- 10.8876 6.7292 6.2004 Dip. str. -- 29.0208 17.9108 16.4541 Rot. str. -- 7.3712 0.9262 -8.2012 E-M angle -- 61.7667 86.3116 117.8417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.06 -0.05 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.06 -0.03 0.07 -0.41 0.23 -0.49 4 1 0.00 0.00 0.00 0.04 -0.07 -0.04 -0.27 0.53 0.29 5 6 0.00 0.00 0.00 0.01 0.00 0.01 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 0.01 -0.02 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 9 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 10 6 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 11 8 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 -0.01 -0.02 13 1 0.00 -0.01 0.00 -0.07 0.13 0.07 -0.02 0.03 0.02 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 -0.01 0.00 0.01 0.03 0.00 0.00 0.00 16 6 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 17 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.20 -0.40 0.31 -0.03 -0.08 0.05 0.00 -0.02 0.01 19 1 0.08 0.18 0.49 0.01 0.04 0.09 0.00 0.01 0.02 20 1 0.05 0.14 0.09 0.03 0.04 0.01 0.00 0.01 0.01 21 1 -0.13 0.12 -0.05 -0.05 0.02 0.00 -0.02 0.01 0.00 22 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.01 24 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 25 1 -0.02 -0.01 0.05 0.10 0.04 -0.26 0.00 0.02 -0.03 26 1 0.03 0.03 0.03 -0.16 -0.17 -0.16 -0.01 -0.02 -0.01 27 1 0.00 -0.06 0.00 0.00 0.20 0.00 0.02 0.06 0.08 28 1 0.06 -0.01 -0.01 -0.19 0.04 0.04 -0.06 0.02 0.03 29 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 30 6 0.00 0.01 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 31 1 0.03 -0.03 -0.01 -0.26 0.18 0.03 0.02 0.04 0.02 32 1 0.01 0.01 -0.04 -0.10 -0.03 0.29 0.01 -0.03 -0.05 33 1 -0.02 -0.02 0.02 0.17 0.09 -0.07 -0.04 0.03 -0.05 34 1 0.05 -0.03 -0.01 -0.23 0.15 0.03 -0.02 0.01 0.03 35 1 -0.03 -0.07 0.05 0.16 0.32 -0.18 0.02 0.03 -0.02 36 1 -0.06 0.02 0.00 0.26 -0.07 -0.01 0.04 0.00 0.00 37 1 0.01 0.00 0.01 -0.05 0.10 -0.13 -0.01 0.03 -0.04 38 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.03 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 40 1 0.31 -0.04 -0.09 0.08 -0.01 -0.02 0.01 0.00 -0.01 41 1 0.16 0.19 0.20 0.04 0.05 0.05 0.00 0.00 0.01 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 45 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.04 -0.10 0.03 0.00 -0.01 0.00 -0.02 -0.05 0.02 47 1 0.03 -0.08 -0.09 0.00 -0.01 -0.01 0.02 -0.04 -0.04 48 1 0.13 -0.08 0.07 0.02 -0.01 0.01 0.01 0.00 0.01 49 1 0.13 0.08 -0.06 0.02 0.01 -0.01 0.01 0.01 0.00 50 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.03 0.02 0.01 51 1 0.01 0.04 0.06 -0.13 0.02 -0.14 -0.02 -0.05 -0.07 52 1 -0.05 -0.05 -0.05 -0.05 0.02 0.14 0.06 0.07 0.07 53 1 -0.01 -0.10 0.06 0.06 0.14 -0.13 0.01 0.13 -0.08 115 116 117 A A A Frequencies -- 1505.3250 1507.3757 1511.3631 Red. masses -- 1.0705 1.0762 1.0548 Frc consts -- 1.4292 1.4407 1.4196 IR Inten -- 3.8020 3.7060 6.1559 Dip. str. -- 10.0759 9.8081 16.2492 Rot. str. -- 2.7673 -0.4125 -8.9860 E-M angle -- 48.8869 91.1801 127.3590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.06 -0.03 0.06 0.02 -0.01 0.02 -0.08 0.04 -0.08 4 1 0.03 -0.06 -0.04 0.00 -0.03 -0.01 -0.05 0.09 0.05 5 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 0.03 -0.02 10 6 0.03 0.00 0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 11 8 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 -0.01 0.00 13 1 0.02 -0.04 -0.02 0.04 -0.09 -0.05 0.04 -0.06 -0.04 14 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 16 6 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.00 0.00 0.00 17 6 -0.01 0.02 0.00 0.01 -0.03 -0.01 -0.01 0.01 0.00 18 1 -0.11 -0.21 0.17 0.10 0.19 -0.16 -0.03 -0.03 0.03 19 1 0.05 0.10 0.25 -0.05 -0.09 -0.22 0.01 0.01 0.03 20 1 -0.03 -0.13 -0.11 0.07 0.23 0.19 -0.04 -0.11 -0.08 21 1 0.11 -0.12 0.06 -0.20 0.22 -0.11 0.10 -0.10 0.03 22 6 0.01 -0.02 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 23 1 -0.01 -0.03 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 24 6 -0.01 0.02 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.03 25 1 -0.02 -0.01 0.06 -0.03 -0.01 0.08 0.03 0.01 -0.09 26 1 0.04 0.04 0.04 0.05 0.06 0.05 -0.05 -0.05 -0.05 27 1 -0.01 0.19 -0.01 0.00 0.23 0.00 0.00 0.27 0.02 28 1 -0.17 0.04 0.04 -0.21 0.05 0.05 -0.24 0.06 0.06 29 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 30 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 31 1 0.21 -0.21 -0.06 0.23 -0.25 -0.07 -0.09 -0.18 -0.10 32 1 0.08 0.08 -0.17 0.09 0.12 -0.17 -0.02 0.22 0.27 33 1 -0.07 -0.13 0.15 -0.06 -0.16 0.19 0.26 -0.14 0.27 34 1 -0.10 0.09 -0.12 -0.14 0.11 -0.09 -0.05 0.06 -0.20 35 1 0.05 0.11 0.01 0.08 0.16 -0.04 0.00 0.04 0.10 36 1 -0.04 -0.11 -0.05 0.03 -0.11 -0.04 -0.18 -0.11 -0.06 37 1 -0.02 -0.05 0.04 0.02 -0.08 0.09 0.03 -0.05 0.07 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.04 -0.02 0.00 -0.01 -0.01 0.01 -0.01 0.02 0.00 40 1 -0.25 0.04 0.07 0.29 -0.05 -0.07 -0.08 0.02 0.02 41 1 -0.11 -0.12 -0.17 0.13 0.14 0.20 -0.04 -0.04 -0.06 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 48 1 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 49 1 -0.01 -0.01 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 50 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 0.01 51 1 0.03 -0.18 -0.14 -0.07 0.02 -0.07 0.06 0.13 0.21 52 1 0.24 0.21 0.14 -0.04 0.01 0.07 -0.15 -0.17 -0.19 53 1 -0.04 0.33 -0.15 0.03 0.06 -0.06 -0.02 -0.34 0.21 118 119 120 A A A Frequencies -- 1514.0415 1524.4688 1531.9121 Red. masses -- 1.0636 1.0797 1.0555 Frc consts -- 1.4365 1.4784 1.4594 IR Inten -- 2.6357 28.2461 8.3881 Dip. str. -- 6.9449 73.9176 21.8443 Rot. str. -- 5.8574 -0.1155 -0.1451 E-M angle -- 28.9085 90.0887 90.1749 Atom AN X Y Z X Y Z X Y Z 1 6 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 1 -0.01 0.00 -0.01 0.03 0.00 0.01 0.00 0.00 0.00 4 1 -0.01 0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 5 6 0.01 0.01 0.01 0.00 0.00 -0.01 0.02 0.00 0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.02 -0.01 -0.01 0.00 0.00 0.03 -0.01 0.03 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 -0.03 0.03 0.02 -0.06 0.06 0.04 0.07 -0.11 -0.06 14 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 -0.02 -0.01 -0.02 -0.05 0.00 0.00 0.00 16 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 1 -0.03 -0.06 0.05 0.00 0.00 0.00 0.01 -0.02 0.01 19 1 0.02 0.02 0.06 0.00 0.00 0.00 0.00 0.01 0.02 20 1 -0.02 -0.13 -0.13 0.00 0.02 0.02 0.02 -0.03 -0.06 21 1 0.10 -0.15 0.08 0.00 0.03 -0.02 -0.01 -0.07 0.06 22 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 23 1 -0.02 -0.02 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 24 6 0.00 0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 -0.01 25 1 -0.06 -0.03 0.15 -0.16 -0.08 0.44 0.00 -0.01 0.01 26 1 0.10 0.10 0.10 0.27 0.27 0.27 0.01 0.01 0.01 27 1 0.00 0.02 0.00 -0.01 0.34 0.00 0.00 0.03 0.00 28 1 -0.01 0.00 0.01 -0.31 0.06 0.07 -0.03 0.01 0.01 29 6 -0.02 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 30 6 -0.02 -0.03 -0.01 -0.01 0.01 -0.01 0.00 0.03 0.00 31 1 0.19 -0.03 0.02 -0.16 0.14 0.03 -0.05 -0.03 -0.02 32 1 0.07 -0.06 -0.27 -0.05 0.04 0.20 -0.01 0.06 0.10 33 1 -0.21 -0.01 -0.05 0.19 0.10 -0.06 0.09 -0.02 0.05 34 1 -0.17 0.08 0.19 0.13 -0.12 0.21 0.22 -0.14 -0.03 35 1 0.13 0.21 -0.22 -0.04 -0.15 -0.08 -0.12 -0.26 0.08 36 1 0.34 0.04 0.04 0.13 0.15 0.07 -0.15 0.04 0.00 37 1 0.01 0.04 -0.04 -0.02 0.06 -0.08 0.05 -0.09 0.12 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.03 0.05 -0.01 0.01 -0.02 0.00 -0.04 0.05 -0.02 40 1 -0.09 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 41 1 -0.04 -0.04 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.04 -0.02 0.00 -0.05 0.00 -0.02 -0.03 -0.01 -0.01 51 1 -0.18 0.24 0.01 0.06 -0.05 0.04 -0.42 0.15 -0.40 52 1 -0.35 -0.25 -0.04 0.09 0.05 -0.01 -0.33 -0.13 0.21 53 1 0.13 -0.27 0.05 -0.05 0.04 0.02 0.28 0.12 -0.30 121 122 123 A A A Frequencies -- 1536.3120 1731.2028 1743.3475 Red. masses -- 1.0588 8.9610 8.8797 Frc consts -- 1.4724 15.8235 15.9007 IR Inten -- 4.7664 89.2273 81.0199 Dip. str. -- 12.3772 205.6161 185.4024 Rot. str. -- -16.2946 -49.5882 57.9633 E-M angle -- 135.3105 99.0809 78.2911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.05 0.01 0.03 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 3 1 0.01 0.00 0.00 0.16 0.01 0.05 -0.16 -0.04 -0.01 4 1 -0.01 0.00 0.00 -0.15 -0.06 0.01 0.16 0.02 -0.03 5 6 0.00 0.00 0.00 0.02 -0.01 -0.03 0.01 -0.01 -0.03 6 6 0.00 0.00 0.00 -0.23 0.24 0.37 -0.21 0.21 0.35 7 6 0.01 -0.01 0.00 0.00 -0.02 -0.02 0.01 -0.02 -0.02 8 6 0.00 0.00 0.00 0.29 0.10 0.24 -0.32 -0.11 -0.26 9 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 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 8 0.00 0.00 0.00 0.15 -0.15 -0.25 0.14 -0.14 -0.23 12 6 0.01 0.00 0.00 -0.27 -0.11 -0.28 0.29 0.12 0.31 13 1 -0.05 0.11 0.06 -0.07 0.02 0.01 -0.09 0.01 0.02 14 6 0.01 -0.01 0.00 0.01 0.00 0.01 0.00 0.02 -0.01 15 6 0.00 0.01 0.02 0.00 0.01 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 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 18 1 0.00 0.00 0.00 0.05 0.03 -0.03 0.04 0.02 -0.02 19 1 0.00 0.00 0.00 0.00 -0.02 -0.05 0.01 -0.02 -0.04 20 1 0.00 0.01 0.01 0.02 0.01 0.01 0.02 0.01 0.01 21 1 -0.01 0.01 0.00 0.02 0.04 -0.04 0.03 0.04 -0.04 22 6 0.00 0.00 0.00 0.01 0.03 0.04 -0.02 -0.02 -0.04 23 1 -0.01 0.00 0.04 0.00 -0.05 0.01 -0.03 -0.06 0.01 24 6 -0.01 0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 25 1 0.08 0.04 -0.21 0.04 0.00 -0.07 0.02 -0.01 -0.05 26 1 -0.12 -0.14 -0.12 -0.06 -0.06 -0.05 -0.04 -0.03 -0.04 27 1 0.00 -0.02 0.01 -0.02 -0.13 -0.14 0.03 0.00 0.16 28 1 0.02 0.00 0.00 0.04 0.01 0.05 0.05 -0.03 -0.09 29 6 -0.03 0.02 -0.02 0.03 0.00 0.02 -0.04 0.00 -0.02 30 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 31 1 0.09 -0.32 -0.14 -0.02 -0.01 -0.01 0.02 -0.01 0.00 32 1 0.06 0.20 0.03 0.00 -0.01 0.00 0.00 0.01 -0.01 33 1 0.06 -0.23 0.32 -0.01 -0.01 0.00 0.00 0.00 0.01 34 1 0.17 -0.18 0.42 0.01 -0.01 -0.01 0.01 0.00 0.01 35 1 -0.05 -0.21 -0.17 0.00 0.03 0.04 0.00 -0.04 -0.04 36 1 0.28 0.30 0.15 0.01 0.00 -0.01 -0.01 0.01 0.01 37 1 -0.02 0.10 -0.12 0.19 0.01 0.04 0.16 0.01 0.03 38 6 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 0.05 -0.03 0.00 0.03 -0.06 0.03 40 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 -0.01 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 50 1 -0.03 0.00 -0.01 -0.37 0.07 -0.01 0.39 -0.07 0.00 51 1 0.04 -0.04 0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 52 1 0.06 0.04 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 53 1 -0.03 0.03 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 124 125 126 A A A Frequencies -- 3017.8873 3025.7891 3032.8305 Red. masses -- 1.0837 1.0612 1.0677 Frc consts -- 5.8154 5.7241 5.7860 IR Inten -- 15.1573 30.2882 39.0249 Dip. str. -- 20.0367 39.9340 51.3335 Rot. str. -- 13.6434 16.1364 3.9511 E-M angle -- 62.4581 76.3816 88.2239 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.05 0.02 -0.09 0.00 0.00 -0.01 -0.01 0.00 -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 0.00 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 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.01 0.01 0.01 -0.04 -0.03 -0.05 11 8 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 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 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 0.01 0.01 -0.01 0.01 0.01 -0.01 17 6 0.00 0.00 0.00 0.01 -0.06 -0.02 0.00 -0.01 0.00 18 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 19 1 0.01 0.02 -0.01 -0.08 -0.14 0.05 -0.11 -0.17 0.07 20 1 0.03 -0.02 0.03 -0.37 0.32 -0.35 -0.07 0.06 -0.07 21 1 -0.02 -0.03 -0.04 0.26 0.43 0.55 0.03 0.04 0.06 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.30 0.46 0.81 0.01 0.02 0.04 0.04 0.06 0.10 40 1 -0.03 -0.06 -0.08 -0.04 -0.10 -0.14 0.23 0.50 0.71 41 1 -0.03 0.01 0.02 -0.04 0.02 0.03 0.26 -0.09 -0.17 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 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 0.01 0.01 -0.01 0.02 0.02 -0.01 0.01 0.01 0.00 52 1 0.01 -0.01 0.01 0.04 -0.06 0.03 0.01 -0.02 0.01 53 1 -0.04 -0.02 -0.04 -0.05 -0.03 -0.05 -0.02 -0.01 -0.02 127 128 129 A A A Frequencies -- 3040.6525 3041.8067 3046.0286 Red. masses -- 1.0529 1.0593 1.0751 Frc consts -- 5.7355 5.7749 5.8771 IR Inten -- 8.0043 58.5414 18.9618 Dip. str. -- 10.5018 76.7784 24.8344 Rot. str. -- -13.7587 25.5294 -20.3159 E-M angle -- 164.1056 72.0113 120.2482 Atom AN X Y Z X Y Z X Y Z 1 6 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 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.01 0.00 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 0.01 -0.02 0.02 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 8 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 1 0.00 0.01 -0.03 0.00 -0.01 0.02 -0.03 0.13 -0.30 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.03 15 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 22 6 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 23 1 0.09 -0.03 0.04 -0.05 0.01 -0.02 0.72 -0.23 0.32 24 6 0.04 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 25 1 -0.05 -0.04 -0.02 -0.08 -0.07 -0.04 -0.08 -0.07 -0.03 26 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.02 27 1 -0.13 -0.02 0.03 -0.15 -0.03 0.04 0.02 0.00 -0.01 28 1 0.15 0.59 -0.05 0.19 0.71 -0.06 -0.01 -0.05 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 31 1 -0.05 -0.16 0.39 0.04 0.13 -0.32 0.00 -0.01 0.02 32 1 -0.45 0.20 -0.16 0.36 -0.16 0.13 -0.04 0.02 -0.02 33 1 0.08 -0.20 -0.17 -0.06 0.15 0.13 0.00 -0.01 -0.01 34 1 -0.05 -0.06 0.00 0.05 0.06 0.00 0.08 0.10 0.01 35 1 0.16 -0.06 0.04 -0.17 0.06 -0.05 -0.27 0.09 -0.07 36 1 0.01 0.08 -0.15 -0.01 -0.08 0.16 -0.01 -0.13 0.25 37 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.03 0.06 0.07 38 6 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 -0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 130 131 132 A A A Frequencies -- 3049.2998 3051.7475 3055.2194 Red. masses -- 1.0478 1.0661 1.0468 Frc consts -- 5.7403 5.8500 5.7569 IR Inten -- 89.4451 55.6224 64.0963 Dip. str. -- 117.0210 72.7123 83.6947 Rot. str. -- -38.4478 1.2277 35.6935 E-M angle -- 109.0676 88.4774 33.3969 Atom AN X Y Z X Y Z X Y Z 1 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 4 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 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 0.02 0.01 -0.01 0.05 0.02 10 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 11 8 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 1 -0.02 0.10 -0.22 0.00 0.00 0.00 -0.01 0.03 -0.07 14 6 -0.02 0.01 -0.01 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 -0.03 -0.04 0.05 0.01 0.01 -0.01 17 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.01 0.00 18 1 0.00 -0.01 -0.01 -0.12 -0.21 -0.28 0.04 0.07 0.09 19 1 0.01 0.02 -0.01 0.41 0.66 -0.27 -0.12 -0.19 0.08 20 1 0.00 0.00 0.00 0.03 -0.03 0.03 0.05 -0.05 0.05 21 1 0.00 0.01 0.01 0.07 0.14 0.17 -0.05 -0.08 -0.10 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.28 -0.09 0.13 -0.02 0.01 -0.01 -0.04 0.01 -0.02 24 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.06 -0.05 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.01 -0.02 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 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.03 0.08 -0.20 0.00 0.00 0.00 0.00 0.00 -0.01 32 1 0.23 -0.10 0.08 0.00 0.00 0.00 0.01 0.00 0.00 33 1 -0.04 0.11 0.09 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.16 -0.20 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 35 1 0.50 -0.18 0.14 0.00 0.00 0.00 0.03 -0.01 0.01 36 1 0.02 0.25 -0.49 0.00 0.00 0.00 0.00 0.02 -0.03 37 1 -0.03 0.05 0.06 0.00 0.00 0.00 -0.01 0.03 0.03 38 6 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 -0.01 -0.02 -0.03 -0.05 40 1 0.00 0.00 0.00 0.05 0.10 0.14 -0.02 -0.04 -0.05 41 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 51 1 -0.01 -0.01 0.01 0.05 0.05 -0.03 0.15 0.15 -0.11 52 1 -0.01 0.02 -0.01 0.10 -0.15 0.08 0.33 -0.50 0.26 53 1 0.02 0.01 0.02 -0.14 -0.07 -0.14 -0.41 -0.22 -0.42 133 134 135 A A A Frequencies -- 3063.1480 3064.4195 3066.0369 Red. masses -- 1.0729 1.0569 1.1014 Frc consts -- 5.9312 5.8475 6.1002 IR Inten -- 39.4481 33.5946 57.5515 Dip. str. -- 51.3766 43.7349 74.8835 Rot. str. -- -33.8328 24.9606 -11.6091 E-M angle -- 109.3354 79.7501 93.2527 Atom AN X Y Z X Y Z X Y Z 1 6 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 1 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.00 -0.01 -0.01 4 1 0.01 -0.01 0.03 -0.01 0.00 -0.01 0.01 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.04 -0.05 0.00 0.00 0.00 0.00 0.01 -0.01 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 8 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 1 0.08 -0.34 0.76 0.00 -0.01 0.01 0.02 -0.07 0.15 14 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.01 0.01 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 0.01 0.02 0.00 17 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.01 -0.07 18 1 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 -0.02 -0.03 19 1 0.02 0.03 -0.01 0.00 0.00 0.00 -0.11 -0.17 0.07 20 1 -0.08 0.07 -0.07 -0.03 0.02 -0.02 0.47 -0.43 0.42 21 1 -0.04 -0.08 -0.09 -0.01 -0.02 -0.03 0.18 0.34 0.41 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.33 -0.11 0.15 0.01 0.00 0.00 0.06 -0.02 0.03 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.11 -0.09 -0.05 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 26 1 0.04 0.02 -0.05 0.00 0.00 0.00 0.01 0.01 -0.01 27 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.06 -0.02 0.02 0.00 0.00 0.00 0.01 0.00 0.00 36 1 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.01 -0.01 37 1 0.07 -0.15 -0.17 0.00 0.00 0.00 0.02 -0.03 -0.04 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 41 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 -0.06 -0.02 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46 1 0.01 -0.01 -0.02 -0.31 0.24 0.57 -0.02 0.01 0.03 47 1 -0.01 -0.02 0.01 0.32 0.48 -0.34 0.02 0.03 -0.02 48 1 0.00 0.00 0.00 0.07 0.08 -0.06 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.11 -0.13 0.10 0.01 -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 0.02 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 52 1 0.03 -0.05 0.03 0.01 -0.01 0.01 -0.03 0.04 -0.02 53 1 -0.04 -0.02 -0.04 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 136 137 138 A A A Frequencies -- 3070.3827 3073.5866 3085.6485 Red. masses -- 1.0627 1.0585 1.0694 Frc consts -- 5.9029 5.8918 5.9988 IR Inten -- 39.4650 36.1205 96.0797 Dip. str. -- 51.2775 46.8830 124.2203 Rot. str. -- -10.8395 25.3192 48.0653 E-M angle -- 96.9947 56.4651 50.6704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.13 -0.37 -0.34 -0.01 0.03 0.03 0.00 0.01 0.01 4 1 0.33 -0.18 0.75 -0.03 0.02 -0.06 -0.01 0.01 -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 0.00 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 -0.01 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 8 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 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.01 -0.04 0.08 14 6 0.00 0.00 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 -0.04 -0.04 -0.05 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 -0.01 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.17 -0.06 0.07 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 25 1 0.03 0.02 0.01 0.00 0.00 0.00 0.64 0.55 0.29 26 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.20 -0.12 0.26 27 1 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 -0.01 0.01 28 1 -0.01 -0.03 0.00 0.00 0.00 0.00 0.03 0.10 -0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.02 -0.05 32 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.02 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.04 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 36 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.03 0.04 0.07 0.00 0.00 -0.01 0.00 0.00 -0.01 40 1 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 41 1 -0.01 0.00 0.01 -0.03 0.01 0.02 0.00 0.00 0.00 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 45 6 -0.01 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.00 0.01 0.04 -0.03 -0.08 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.11 -0.16 0.11 0.00 0.00 0.00 48 1 0.04 0.04 -0.03 0.43 0.45 -0.37 0.00 0.00 0.00 49 1 0.03 -0.04 0.03 0.34 -0.43 0.33 0.00 0.00 0.00 50 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 51 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 53 1 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3102.3830 3104.0391 3108.1582 Red. masses -- 1.1023 1.0958 1.1017 Frc consts -- 6.2509 6.2207 6.2706 IR Inten -- 1.6522 42.0752 69.8894 Dip. str. -- 2.1246 54.0762 89.7048 Rot. str. -- 17.3369 1.6312 -18.7582 E-M angle -- 45.8484 89.4360 92.2965 Atom AN X Y Z X Y Z X Y Z 1 6 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 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 4 1 0.00 0.00 0.00 0.01 -0.01 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 0.00 0.00 0.00 -0.06 0.03 0.05 0.00 0.00 0.00 11 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 -0.02 -0.01 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 1 0.00 0.00 0.00 0.05 0.10 0.15 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.08 0.12 -0.06 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.01 0.02 0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 24 6 0.02 -0.03 0.04 0.00 0.00 0.00 -0.03 0.04 -0.06 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 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.04 0.04 -0.05 0.00 0.00 0.00 -0.03 0.03 -0.04 31 1 0.06 0.17 -0.42 0.00 0.00 0.01 -0.08 -0.22 0.55 32 1 -0.34 0.14 -0.11 0.00 0.00 0.00 0.45 -0.19 0.15 33 1 -0.01 0.02 0.04 0.00 0.00 0.00 0.01 -0.03 -0.04 34 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 35 1 0.52 -0.17 0.13 0.00 0.00 0.00 0.39 -0.13 0.09 36 1 -0.04 -0.25 0.50 0.00 0.00 0.00 -0.03 -0.19 0.38 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 38 6 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 -0.08 -0.15 -0.22 0.00 0.00 0.00 41 1 0.01 0.00 0.00 0.77 -0.24 -0.44 0.00 0.00 0.00 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.04 -0.05 0.04 0.00 0.00 0.00 50 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.02 0.03 -0.01 53 1 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.03 -0.02 -0.03 142 143 144 A A A Frequencies -- 3111.0578 3118.0788 3119.2124 Red. masses -- 1.1019 1.1076 1.0974 Frc consts -- 6.2837 6.3447 6.2909 IR Inten -- 45.1485 4.1811 25.8747 Dip. str. -- 57.8952 5.3495 33.0932 Rot. str. -- -21.6727 -6.2806 18.3448 E-M angle -- 95.2103 103.6824 82.2133 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.03 -0.03 -0.05 0.13 0.11 0.02 -0.05 -0.05 4 1 -0.01 0.01 -0.02 0.04 -0.03 0.10 -0.02 0.01 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 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 -0.07 0.02 -0.06 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 0.01 -0.01 -0.02 11 8 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 1 0.00 -0.02 0.03 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 0.01 0.01 0.01 -0.03 -0.06 -0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 -0.02 -0.03 -0.05 -0.05 -0.10 -0.14 0.26 0.47 0.69 19 1 -0.01 -0.02 0.01 -0.03 -0.05 0.02 0.15 0.24 -0.11 20 1 0.02 -0.02 0.02 -0.01 0.01 -0.01 0.04 -0.03 0.03 21 1 0.01 0.02 0.02 -0.01 -0.02 -0.02 0.04 0.07 0.09 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 -0.01 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 0.03 0.00 -0.01 -0.02 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 -0.01 0.01 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.03 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.01 0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 0.08 0.12 41 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.16 0.05 0.09 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 -0.05 -0.02 0.07 -0.01 0.00 0.01 45 6 0.00 0.00 0.00 -0.01 0.03 -0.03 0.00 0.01 -0.01 46 1 0.00 0.00 0.00 0.27 -0.23 -0.51 0.06 -0.05 -0.11 47 1 0.00 0.00 0.00 0.26 0.42 -0.27 0.06 0.09 -0.06 48 1 0.00 0.00 0.00 -0.15 -0.14 0.12 -0.03 -0.03 0.03 49 1 0.00 0.00 0.00 0.21 -0.25 0.20 0.04 -0.05 0.04 50 1 0.00 0.00 0.01 0.01 -0.02 -0.02 0.00 0.01 0.01 51 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.34 -0.53 0.26 0.00 0.00 0.00 0.02 -0.03 0.01 53 1 0.46 0.27 0.47 0.00 0.00 0.00 0.03 0.02 0.03 145 146 147 A A A Frequencies -- 3120.7960 3134.4766 3142.6175 Red. masses -- 1.1008 1.1094 1.0967 Frc consts -- 6.3168 6.4219 6.3816 IR Inten -- 13.8875 21.3207 36.6153 Dip. str. -- 17.7527 27.1359 46.4814 Rot. str. -- 16.6982 -26.4784 7.3571 E-M angle -- 58.6840 98.2783 88.4903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.08 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 1 -0.21 0.58 0.50 0.01 -0.02 -0.02 0.02 -0.04 -0.04 4 1 0.19 -0.11 0.43 -0.01 0.00 -0.01 -0.01 0.01 -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 0.00 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 0.01 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 0.00 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 8 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 1 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 0.02 0.01 -0.02 16 6 0.00 -0.01 -0.01 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 1 0.03 0.06 0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.05 -0.05 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 26 1 -0.02 -0.01 0.03 0.00 0.00 0.00 -0.20 -0.12 0.29 27 1 0.18 0.01 -0.04 -0.02 0.00 0.00 0.25 0.02 -0.06 28 1 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.06 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.10 0.21 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.07 -0.08 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.61 0.51 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 35 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.03 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.02 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 41 1 -0.03 0.01 0.02 0.03 -0.01 -0.02 0.00 0.00 0.00 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.01 0.00 -0.01 -0.03 -0.01 0.04 0.00 0.00 0.00 45 6 0.00 -0.01 0.01 0.00 -0.07 0.05 0.00 0.00 0.00 46 1 -0.04 0.04 0.08 0.13 -0.11 -0.24 0.00 0.00 0.00 47 1 -0.05 -0.08 0.05 0.18 0.28 -0.18 0.00 0.00 0.00 48 1 0.04 0.04 -0.04 0.38 0.38 -0.32 0.00 0.00 0.00 49 1 -0.06 0.07 -0.05 -0.34 0.40 -0.31 0.00 0.00 0.00 50 1 0.05 -0.08 -0.12 0.00 0.00 0.01 0.00 0.00 0.01 51 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 148 149 150 A A A Frequencies -- 3144.6746 3149.6043 3155.1452 Red. masses -- 1.0942 1.0938 1.0977 Frc consts -- 6.3752 6.3927 6.4384 IR Inten -- 8.0343 26.5375 12.1715 Dip. str. -- 10.1924 33.6133 15.3898 Rot. str. -- -18.6360 -27.6561 -1.6562 E-M angle -- 111.4762 106.5546 91.6337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 -0.11 -0.10 0.00 -0.01 -0.01 -0.02 0.06 0.05 4 1 -0.02 0.01 -0.05 0.00 0.00 0.00 0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.04 -0.07 0.00 0.00 -0.01 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 0.01 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 8 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 1 0.00 0.00 0.01 0.03 -0.11 0.22 0.00 -0.01 0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.02 -0.02 0.00 0.00 0.00 0.05 0.04 -0.04 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.06 -0.01 0.02 -0.01 0.00 0.00 0.05 0.01 -0.01 23 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 24 6 -0.02 0.02 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 25 1 -0.12 -0.10 -0.06 0.01 0.01 0.01 -0.22 -0.19 -0.11 26 1 -0.24 -0.14 0.33 0.03 0.02 -0.03 -0.40 -0.24 0.57 27 1 0.72 0.05 -0.17 0.06 0.00 -0.01 -0.53 -0.03 0.12 28 1 0.02 0.12 -0.01 0.00 0.01 0.00 -0.03 -0.13 0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 31 1 0.01 0.05 -0.10 0.00 -0.01 0.02 0.00 0.02 -0.04 32 1 0.08 -0.03 0.04 -0.01 0.00 0.00 0.03 -0.01 0.01 33 1 0.10 -0.30 -0.24 -0.01 0.03 0.03 0.04 -0.11 -0.09 34 1 0.00 0.00 0.00 -0.17 -0.22 -0.02 -0.01 -0.01 0.00 35 1 0.01 0.00 0.00 -0.06 0.03 -0.02 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 -0.03 0.07 0.00 0.00 0.00 37 1 0.00 -0.01 -0.01 -0.29 0.59 0.62 -0.03 0.05 0.05 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.01 0.02 0.03 0.00 0.00 0.00 0.01 -0.01 -0.02 51 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.04 0.06 -0.03 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.04 -0.02 -0.04 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 3167.0391 3171.8862 3210.8571 Red. masses -- 1.0936 1.0880 1.0912 Frc consts -- 6.4629 6.4492 6.6280 IR Inten -- 37.9370 31.4435 25.5649 Dip. str. -- 47.7878 39.5477 31.7637 Rot. str. -- 40.8603 -15.1692 -0.8120 E-M angle -- 77.5736 97.5520 90.5847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 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 1 0.00 -0.01 -0.01 -0.04 0.09 0.08 0.00 -0.01 -0.01 4 1 0.00 0.00 -0.01 0.04 -0.02 0.08 0.00 0.00 -0.01 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 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.03 -0.04 -0.07 0.00 0.01 0.01 9 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.05 -0.06 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.01 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 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 0.55 0.72 0.07 0.03 0.03 0.00 -0.06 -0.07 -0.01 35 1 0.17 -0.07 0.05 0.01 0.00 0.00 -0.01 0.01 0.00 36 1 0.00 0.08 -0.17 0.00 0.00 0.01 0.00 -0.01 0.01 37 1 -0.09 0.19 0.20 -0.01 0.01 0.01 0.00 -0.01 -0.01 38 6 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 0.01 0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.02 -0.03 -0.05 -0.36 0.48 0.76 0.06 -0.09 -0.13 51 1 0.05 0.05 -0.04 0.11 0.10 -0.08 0.62 0.57 -0.44 52 1 -0.02 0.02 -0.01 -0.02 0.03 -0.01 -0.10 0.12 -0.07 53 1 0.01 0.00 0.01 0.02 0.01 0.02 0.10 0.05 0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 16 and mass 31.97207 Atom 43 has atomic number 16 and mass 31.97207 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 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 -- 4199.95711******************** X 0.99995 0.00538 -0.00875 Y -0.00511 0.99951 0.03083 Z 0.00891 -0.03078 0.99949 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02062 0.00837 0.00770 Rotational constants (GHZ): 0.42970 0.17445 0.16040 Zero-point vibrational energy 1228270.4 (Joules/Mol) 293.56367 (Kcal/Mol) Warning -- explicit consideration of 38 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.19 89.46 135.58 154.37 200.04 (Kelvin) 234.78 241.99 263.94 281.67 292.60 334.12 349.88 366.13 377.65 394.10 399.61 418.09 437.75 440.64 457.98 487.09 513.36 532.78 542.66 555.65 568.47 599.62 609.96 644.04 670.92 679.34 700.58 733.52 746.52 765.65 810.67 830.14 859.30 925.10 934.22 969.38 981.17 996.48 1048.57 1088.63 1130.90 1160.20 1165.45 1217.69 1258.55 1264.28 1274.30 1280.36 1322.05 1325.30 1344.28 1349.77 1368.85 1386.43 1393.66 1402.69 1410.62 1428.48 1432.40 1460.35 1476.94 1484.78 1500.51 1516.93 1532.90 1553.75 1571.74 1591.79 1610.10 1629.99 1639.09 1665.24 1679.75 1689.76 1692.74 1716.57 1727.09 1758.16 1767.28 1798.98 1803.17 1821.30 1835.23 1843.53 1849.60 1886.70 1895.01 1906.20 1909.79 1917.75 1935.60 1953.22 1970.11 1975.67 1989.33 1994.90 2007.93 2022.95 2042.78 2055.08 2067.17 2129.88 2138.84 2141.75 2147.36 2148.04 2153.39 2156.50 2162.95 2165.82 2168.77 2174.51 2178.37 2193.37 2204.08 2210.41 2490.81 2508.29 4342.06 4353.43 4363.56 4374.82 4376.48 4382.55 4387.26 4390.78 4395.77 4407.18 4409.01 4411.34 4417.59 4422.20 4439.55 4463.63 4466.01 4471.94 4476.11 4486.21 4487.85 4490.12 4509.81 4521.52 4524.48 4531.57 4539.54 4556.66 4563.63 4619.70 Zero-point correction= 0.467823 (Hartree/Particle) Thermal correction to Energy= 0.489248 Thermal correction to Enthalpy= 0.490192 Thermal correction to Gibbs Free Energy= 0.421086 Sum of electronic and zero-point Energies= -1651.416520 Sum of electronic and thermal Energies= -1651.395096 Sum of electronic and thermal Enthalpies= -1651.394151 Sum of electronic and thermal Free Energies= -1651.463258 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 307.007 91.026 145.446 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.546 Vibrational 305.230 85.065 67.446 Vibration 1 0.595 1.978 4.866 Vibration 2 0.597 1.972 4.387 Vibration 3 0.603 1.953 3.570 Vibration 4 0.606 1.943 3.317 Vibration 5 0.615 1.914 2.817 Vibration 6 0.623 1.888 2.513 Vibration 7 0.625 1.882 2.456 Vibration 8 0.631 1.862 2.293 Vibration 9 0.636 1.846 2.173 Vibration 10 0.639 1.835 2.102 Vibration 11 0.653 1.792 1.862 Vibration 12 0.659 1.774 1.779 Vibration 13 0.665 1.755 1.699 Vibration 14 0.670 1.742 1.645 Vibration 15 0.676 1.721 1.571 Vibration 16 0.679 1.715 1.548 Vibration 17 0.687 1.691 1.471 Vibration 18 0.695 1.666 1.393 Vibration 19 0.697 1.662 1.382 Vibration 20 0.705 1.639 1.319 Vibration 21 0.719 1.598 1.219 Vibration 22 0.732 1.561 1.136 Vibration 23 0.742 1.533 1.079 Vibration 24 0.748 1.519 1.051 Vibration 25 0.755 1.500 1.015 Vibration 26 0.762 1.481 0.981 Vibration 27 0.780 1.434 0.903 Vibration 28 0.786 1.418 0.879 Vibration 29 0.807 1.366 0.803 Vibration 30 0.824 1.325 0.748 Vibration 31 0.829 1.312 0.732 Vibration 32 0.843 1.279 0.692 Vibration 33 0.865 1.228 0.634 Vibration 34 0.874 1.208 0.613 Vibration 35 0.887 1.179 0.582 Vibration 36 0.919 1.110 0.517 Vibration 37 0.933 1.081 0.491 Vibration 38 0.955 1.038 0.454 Q Log10(Q) Ln(Q) Total Bot 0.206313-193 -193.685474 -445.977285 Total V=0 0.314730D+22 21.497938 49.500831 Vib (Bot) 0.101204-208 -208.994804 -481.228320 Vib (Bot) 1 0.423820D+01 0.627181 1.444137 Vib (Bot) 2 0.332017D+01 0.521160 1.200015 Vib (Bot) 3 0.218025D+01 0.338505 0.779437 Vib (Bot) 4 0.191005D+01 0.281044 0.647127 Vib (Bot) 5 0.146288D+01 0.165207 0.380404 Vib (Bot) 6 0.123769D+01 0.092611 0.213245 Vib (Bot) 7 0.119890D+01 0.078783 0.181406 Vib (Bot) 8 0.109355D+01 0.038840 0.089432 Vib (Bot) 9 0.102016D+01 0.008667 0.019957 Vib (Bot) 10 0.979195D+00 -0.009131 -0.021024 Vib (Bot) 11 0.847292D+00 -0.071967 -0.165710 Vib (Bot) 12 0.805139D+00 -0.094129 -0.216740 Vib (Bot) 13 0.765333D+00 -0.116150 -0.267445 Vib (Bot) 14 0.739083D+00 -0.131307 -0.302345 Vib (Bot) 15 0.704141D+00 -0.152341 -0.350777 Vib (Bot) 16 0.693049D+00 -0.159236 -0.366654 Vib (Bot) 17 0.657874D+00 -0.181857 -0.418742 Vib (Bot) 18 0.623568D+00 -0.205116 -0.472298 Vib (Bot) 19 0.618751D+00 -0.208484 -0.480052 Vib (Bot) 20 0.591152D+00 -0.228301 -0.525682 Vib (Bot) 21 0.548980D+00 -0.260443 -0.599693 Vib (Bot) 22 0.514788D+00 -0.288372 -0.664001 Vib (Bot) 23 0.491556D+00 -0.308427 -0.710179 Vib (Bot) 24 0.480326D+00 -0.318464 -0.733290 Vib (Bot) 25 0.466130D+00 -0.331493 -0.763291 Vib (Bot) 26 0.452715D+00 -0.344175 -0.792492 Vib (Bot) 27 0.422366D+00 -0.374311 -0.861882 Vib (Bot) 28 0.412926D+00 -0.384128 -0.884487 Vib (Bot) 29 0.383832D+00 -0.415859 -0.957551 Vib (Bot) 30 0.362841D+00 -0.440284 -1.013790 Vib (Bot) 31 0.356587D+00 -0.447835 -1.031178 Vib (Bot) 32 0.341426D+00 -0.466704 -1.074625 Vib (Bot) 33 0.319553D+00 -0.495458 -1.140833 Vib (Bot) 34 0.311420D+00 -0.506654 -1.166614 Vib (Bot) 35 0.299929D+00 -0.522982 -1.204210 Vib (Bot) 36 0.274917D+00 -0.560798 -1.291286 Vib (Bot) 37 0.264902D+00 -0.576915 -1.328395 Vib (Bot) 38 0.250723D+00 -0.600806 -1.383408 Vib (V=0) 0.154386D+07 6.188608 14.249796 Vib (V=0) 1 0.476759D+01 0.678299 1.561840 Vib (V=0) 2 0.385760D+01 0.586318 1.350046 Vib (V=0) 3 0.273684D+01 0.437250 1.006805 Vib (V=0) 4 0.247441D+01 0.393471 0.906000 Vib (V=0) 5 0.204596D+01 0.310898 0.715869 Vib (V=0) 6 0.183487D+01 0.263605 0.606972 Vib (V=0) 7 0.179899D+01 0.255028 0.587223 Vib (V=0) 8 0.170244D+01 0.231071 0.532061 Vib (V=0) 9 0.163610D+01 0.213810 0.492315 Vib (V=0) 10 0.159946D+01 0.203975 0.469669 Vib (V=0) 11 0.148382D+01 0.171382 0.394621 Vib (V=0) 12 0.144776D+01 0.160697 0.370017 Vib (V=0) 13 0.141418D+01 0.150506 0.346553 Vib (V=0) 14 0.139232D+01 0.143741 0.330975 Vib (V=0) 15 0.136361D+01 0.134689 0.310132 Vib (V=0) 16 0.135459D+01 0.131807 0.303496 Vib (V=0) 17 0.132632D+01 0.122647 0.282405 Vib (V=0) 18 0.129927D+01 0.113700 0.261805 Vib (V=0) 19 0.129552D+01 0.112444 0.258913 Vib (V=0) 20 0.127425D+01 0.105254 0.242357 Vib (V=0) 21 0.124255D+01 0.094314 0.217165 Vib (V=0) 22 0.121764D+01 0.085519 0.196914 Vib (V=0) 23 0.120116D+01 0.079601 0.183289 Vib (V=0) 24 0.119333D+01 0.076762 0.176752 Vib (V=0) 25 0.118358D+01 0.073196 0.168541 Vib (V=0) 26 0.117450D+01 0.069853 0.160843 Vib (V=0) 27 0.115452D+01 0.062401 0.143683 Vib (V=0) 28 0.114847D+01 0.060118 0.138427 Vib (V=0) 29 0.113034D+01 0.053209 0.122517 Vib (V=0) 30 0.111778D+01 0.048357 0.111346 Vib (V=0) 31 0.111413D+01 0.046935 0.108073 Vib (V=0) 32 0.110545D+01 0.043540 0.100254 Vib (V=0) 33 0.109339D+01 0.038776 0.089285 Vib (V=0) 34 0.108905D+01 0.037049 0.085307 Vib (V=0) 35 0.108306D+01 0.034652 0.079789 Vib (V=0) 36 0.107060D+01 0.029625 0.068215 Vib (V=0) 37 0.106584D+01 0.027691 0.063762 Vib (V=0) 38 0.105934D+01 0.025036 0.057647 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.791497D+07 6.898449 15.884267 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004225 -0.000002401 0.000001669 2 6 -0.000013577 -0.000000172 -0.000007906 3 1 0.000000944 -0.000003104 0.000006233 4 1 -0.000003776 -0.000001583 0.000003476 5 6 0.000006708 0.000003351 0.000001785 6 6 0.000009405 0.000021362 0.000013946 7 6 -0.000002170 -0.000003780 -0.000002798 8 6 0.000002359 0.000000146 0.000010543 9 6 -0.000002054 0.000001654 -0.000002928 10 6 -0.000001403 -0.000006654 0.000005209 11 8 -0.000020331 -0.000008648 0.000002502 12 6 0.000002700 0.000000189 -0.000013064 13 1 -0.000003169 0.000002363 -0.000001259 14 6 -0.000004729 0.000004410 0.000000877 15 6 0.000010764 -0.000011200 -0.000016560 16 6 0.000000454 -0.000002008 0.000001517 17 6 0.000000855 -0.000006749 -0.000002019 18 1 -0.000002964 0.000000383 -0.000002988 19 1 0.000001165 -0.000001883 -0.000000296 20 1 -0.000000922 0.000002503 -0.000000916 21 1 0.000002672 -0.000000257 -0.000001148 22 6 -0.000007487 0.000015402 0.000016768 23 1 -0.000005158 0.000000664 -0.000004210 24 6 0.000001326 0.000008841 -0.000003737 25 1 -0.000005490 -0.000001331 -0.000009059 26 1 -0.000000475 -0.000003800 -0.000002711 27 1 -0.000004487 0.000003911 -0.000000005 28 1 0.000001644 -0.000001971 0.000001939 29 6 -0.000003576 -0.000000320 -0.000002701 30 6 0.000000157 0.000002196 -0.000003185 31 1 -0.000001074 0.000002724 -0.000003947 32 1 -0.000003033 0.000003816 -0.000003718 33 1 -0.000004998 0.000007699 -0.000004747 34 1 -0.000000683 0.000002049 0.000000836 35 1 0.000000460 0.000004132 -0.000003306 36 1 0.000001727 0.000003954 -0.000003565 37 1 -0.000000010 0.000005118 -0.000004655 38 6 0.000024475 0.000009815 -0.000006222 39 1 0.000008784 -0.000005102 -0.000001006 40 1 0.000003873 -0.000000868 0.000002158 41 1 0.000001712 -0.000003085 0.000003105 42 16 -0.000009333 -0.000001198 0.000005607 43 16 -0.000001830 -0.000018612 0.000011402 44 6 0.000013211 -0.000000993 0.000011716 45 6 -0.000008968 0.000000434 -0.000005046 46 1 -0.000003935 -0.000005601 0.000003792 47 1 -0.000003516 -0.000005583 0.000003976 48 1 0.000002266 -0.000007025 0.000006299 49 1 0.000001183 -0.000007127 0.000006333 50 1 0.000008095 0.000006711 0.000000845 51 1 0.000005524 -0.000001760 -0.000006227 52 1 -0.000001134 0.000001340 -0.000000489 53 1 0.000003593 -0.000002354 -0.000002114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024475 RMS 0.000006322 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023826 RMS 0.000003946 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 0.00286 0.00318 0.00343 0.00405 Eigenvalues --- 0.00568 0.00643 0.00719 0.00792 0.01010 Eigenvalues --- 0.01098 0.01155 0.01729 0.01907 0.02076 Eigenvalues --- 0.02279 0.02518 0.02867 0.03181 0.03520 Eigenvalues --- 0.03580 0.03757 0.03864 0.03915 0.03960 Eigenvalues --- 0.03971 0.04030 0.04044 0.04061 0.04190 Eigenvalues --- 0.04278 0.04295 0.04335 0.04462 0.04532 Eigenvalues --- 0.04570 0.04604 0.04691 0.04747 0.04824 Eigenvalues --- 0.04898 0.04932 0.05014 0.05160 0.05253 Eigenvalues --- 0.05405 0.05556 0.05708 0.05843 0.06115 Eigenvalues --- 0.06287 0.06820 0.06942 0.06986 0.07265 Eigenvalues --- 0.07371 0.07502 0.07622 0.07799 0.07845 Eigenvalues --- 0.07926 0.08275 0.08399 0.08836 0.08994 Eigenvalues --- 0.09055 0.09178 0.09462 0.09615 0.09889 Eigenvalues --- 0.10266 0.10328 0.10456 0.10736 0.11097 Eigenvalues --- 0.11971 0.12110 0.12385 0.12656 0.12953 Eigenvalues --- 0.14019 0.14537 0.14611 0.14911 0.14979 Eigenvalues --- 0.15279 0.15442 0.16119 0.16536 0.16796 Eigenvalues --- 0.17012 0.17479 0.17941 0.18281 0.18649 Eigenvalues --- 0.18897 0.20116 0.20730 0.21276 0.21847 Eigenvalues --- 0.22207 0.22418 0.23359 0.23708 0.23974 Eigenvalues --- 0.24348 0.24941 0.25115 0.26487 0.26831 Eigenvalues --- 0.27105 0.27437 0.27855 0.28663 0.28802 Eigenvalues --- 0.29150 0.30320 0.30901 0.31704 0.32540 Eigenvalues --- 0.32612 0.32899 0.32906 0.33016 0.33107 Eigenvalues --- 0.33382 0.33403 0.33436 0.33557 0.33632 Eigenvalues --- 0.33643 0.33716 0.33733 0.33865 0.33908 Eigenvalues --- 0.34039 0.34103 0.34140 0.34173 0.34284 Eigenvalues --- 0.34437 0.34452 0.34625 0.34868 0.35119 Eigenvalues --- 0.35227 0.35561 0.35864 0.36186 0.37541 Eigenvalues --- 0.45291 0.59081 0.80523 Angle between quadratic step and forces= 66.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016045 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98661 0.00001 0.00000 0.00005 0.00005 2.98666 R2 2.06180 0.00000 0.00000 0.00001 0.00001 2.06181 R3 2.06638 0.00000 0.00000 -0.00001 -0.00001 2.06637 R4 2.83481 0.00000 0.00000 0.00001 0.00001 2.83482 R5 3.00780 0.00000 0.00000 -0.00005 -0.00005 3.00775 R6 2.97067 0.00001 0.00000 0.00007 0.00007 2.97074 R7 2.07514 0.00000 0.00000 0.00000 0.00000 2.07515 R8 2.92250 0.00001 0.00000 0.00002 0.00002 2.92252 R9 2.91644 0.00000 0.00000 0.00001 0.00001 2.91646 R10 2.96672 0.00001 0.00000 0.00003 0.00003 2.96676 R11 2.91471 -0.00001 0.00000 -0.00001 -0.00001 2.91470 R12 2.31649 -0.00001 0.00000 0.00000 0.00000 2.31649 R13 2.07102 0.00000 0.00000 0.00000 0.00000 2.07102 R14 2.96353 -0.00001 0.00000 -0.00002 -0.00002 2.96351 R15 2.05856 0.00000 0.00000 0.00000 0.00000 2.05855 R16 2.53273 -0.00001 0.00000 -0.00001 -0.00001 2.53272 R17 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R18 2.05048 -0.00001 0.00000 0.00000 0.00000 2.05048 R19 2.06843 0.00000 0.00000 0.00000 0.00000 2.06843 R20 2.06793 0.00000 0.00000 0.00000 0.00000 2.06793 R21 2.88513 0.00000 0.00000 0.00000 0.00000 2.88513 R22 2.91267 0.00000 0.00000 0.00001 0.00001 2.91268 R23 2.07498 0.00000 0.00000 0.00001 0.00001 2.07498 R24 2.06590 0.00000 0.00000 0.00000 0.00000 2.06590 R25 2.87800 0.00000 0.00000 -0.00001 -0.00001 2.87799 R26 2.88273 0.00001 0.00000 0.00001 0.00001 2.88273 R27 2.92607 0.00000 0.00000 0.00002 0.00002 2.92609 R28 2.07243 0.00000 0.00000 0.00001 0.00001 2.07243 R29 2.97048 0.00001 0.00000 0.00002 0.00002 2.97050 R30 2.94871 0.00000 0.00000 0.00000 0.00000 2.94871 R31 2.06500 -0.00001 0.00000 -0.00001 -0.00001 2.06499 R32 2.05858 0.00001 0.00000 0.00000 0.00000 2.05858 R33 2.88094 0.00000 0.00000 0.00000 0.00000 2.88093 R34 2.06521 0.00000 0.00000 -0.00001 -0.00001 2.06520 R35 2.07180 0.00000 0.00000 0.00001 0.00001 2.07181 R36 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 R37 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 R38 2.05854 0.00000 0.00000 0.00000 0.00000 2.05854 R39 2.07262 0.00000 0.00000 0.00000 0.00000 2.07262 R40 2.92808 0.00000 0.00000 -0.00001 -0.00001 2.92807 R41 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R42 2.07079 0.00000 0.00000 0.00000 0.00000 2.07079 R43 2.06194 0.00000 0.00000 -0.00001 -0.00001 2.06193 R44 2.89555 0.00000 0.00000 0.00000 0.00000 2.89555 R45 2.05788 0.00000 0.00000 -0.00001 -0.00001 2.05788 R46 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 R47 2.06975 0.00000 0.00000 0.00000 0.00000 2.06975 R48 3.57848 0.00000 0.00000 0.00002 0.00002 3.57850 R49 3.54136 -0.00001 0.00000 -0.00015 -0.00015 3.54121 R50 3.48178 0.00001 0.00000 0.00007 0.00007 3.48185 R51 3.45410 -0.00001 0.00000 -0.00006 -0.00006 3.45404 R52 2.87738 0.00000 0.00000 0.00002 0.00002 2.87740 R53 2.06813 0.00000 0.00000 -0.00001 -0.00001 2.06812 R54 2.06592 0.00000 0.00000 -0.00001 -0.00001 2.06591 R55 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R56 2.06696 0.00000 0.00000 0.00000 0.00000 2.06696 A1 1.87507 0.00000 0.00000 0.00000 0.00000 1.87507 A2 1.87374 0.00000 0.00000 0.00001 0.00001 1.87376 A3 2.01150 0.00001 0.00000 0.00004 0.00004 2.01154 A4 1.85866 0.00000 0.00000 0.00003 0.00003 1.85868 A5 1.91442 0.00000 0.00000 0.00000 0.00000 1.91442 A6 1.92371 -0.00001 0.00000 -0.00007 -0.00007 1.92363 A7 2.03401 0.00000 0.00000 0.00000 0.00000 2.03402 A8 1.92604 0.00000 0.00000 -0.00003 -0.00003 1.92601 A9 1.86755 0.00000 0.00000 0.00005 0.00005 1.86760 A10 2.03332 0.00000 0.00000 -0.00001 -0.00001 2.03331 A11 1.77749 0.00000 0.00000 0.00004 0.00004 1.77753 A12 1.79298 0.00000 0.00000 -0.00005 -0.00005 1.79293 A13 1.96754 0.00000 0.00000 0.00002 0.00002 1.96755 A14 1.90051 0.00001 0.00000 0.00002 0.00002 1.90053 A15 1.94441 0.00000 0.00000 0.00001 0.00001 1.94441 A16 1.99148 0.00000 0.00000 -0.00004 -0.00004 1.99144 A17 1.83233 0.00000 0.00000 0.00001 0.00001 1.83234 A18 1.82165 -0.00001 0.00000 -0.00002 -0.00002 1.82163 A19 2.16925 0.00001 0.00000 0.00000 0.00000 2.16926 A20 2.04881 0.00001 0.00000 0.00003 0.00003 2.04884 A21 2.05605 -0.00002 0.00000 -0.00006 -0.00006 2.05599 A22 1.81214 0.00000 0.00000 0.00001 0.00001 1.81215 A23 2.04497 -0.00001 0.00000 -0.00007 -0.00007 2.04490 A24 1.95152 0.00000 0.00000 0.00002 0.00002 1.95154 A25 1.85540 0.00000 0.00000 0.00001 0.00001 1.85541 A26 1.86748 0.00000 0.00000 0.00002 0.00002 1.86750 A27 1.91839 0.00001 0.00000 0.00002 0.00002 1.91841 A28 2.19630 -0.00001 0.00000 0.00003 0.00003 2.19633 A29 2.02416 0.00000 0.00000 -0.00004 -0.00004 2.02412 A30 2.05643 0.00001 0.00000 0.00001 0.00001 2.05644 A31 1.97896 0.00000 0.00000 0.00000 0.00000 1.97896 A32 1.93256 0.00000 0.00000 0.00000 0.00000 1.93256 A33 1.91130 0.00000 0.00000 -0.00001 -0.00001 1.91129 A34 1.88834 0.00000 0.00000 0.00000 0.00000 1.88834 A35 1.87833 0.00000 0.00000 0.00001 0.00001 1.87834 A36 1.87049 0.00000 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A93 1.87614 0.00000 0.00000 0.00000 0.00000 1.87614 A94 1.94950 0.00000 0.00000 -0.00002 -0.00002 1.94948 A95 2.00528 0.00000 0.00000 -0.00004 -0.00004 2.00524 A96 1.86213 0.00000 0.00000 0.00002 0.00002 1.86215 A97 1.89734 0.00000 0.00000 0.00002 0.00002 1.89736 A98 1.88848 0.00000 0.00000 0.00003 0.00003 1.88851 A99 1.85527 0.00000 0.00000 0.00000 0.00000 1.85527 A100 1.71545 0.00000 0.00000 -0.00001 -0.00001 1.71544 A101 1.66909 0.00000 0.00000 -0.00001 -0.00001 1.66908 A102 1.90802 0.00000 0.00000 -0.00002 -0.00002 1.90800 A103 1.87479 0.00000 0.00000 0.00000 0.00000 1.87479 A104 1.90957 0.00000 0.00000 -0.00004 -0.00004 1.90953 A105 1.94339 0.00000 0.00000 0.00000 0.00000 1.94339 A106 1.92709 0.00000 0.00000 0.00002 0.00002 1.92711 A107 1.90004 0.00000 0.00000 0.00003 0.00003 1.90008 A108 1.86368 0.00000 0.00000 0.00002 0.00002 1.86371 A109 1.92641 0.00000 0.00000 0.00003 0.00003 1.92644 A110 1.87671 0.00000 0.00000 0.00001 0.00001 1.87672 A111 1.94572 0.00000 0.00000 -0.00002 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0.09400 0.00000 0.00000 0.00011 0.00011 0.09410 D74 -2.70514 0.00000 0.00000 0.00007 0.00007 -2.70508 D75 3.10992 0.00000 0.00000 0.00016 0.00016 3.11007 D76 0.31078 0.00000 0.00000 0.00012 0.00012 0.31089 D77 1.08644 0.00000 0.00000 -0.00007 -0.00007 1.08637 D78 -1.04644 0.00000 0.00000 -0.00008 -0.00008 -1.04651 D79 -3.11040 0.00000 0.00000 -0.00007 -0.00007 -3.11047 D80 -0.99545 0.00000 0.00000 -0.00007 -0.00007 -0.99551 D81 -3.12833 0.00000 0.00000 -0.00007 -0.00007 -3.12840 D82 1.09090 0.00000 0.00000 -0.00007 -0.00007 1.09083 D83 -3.05071 0.00000 0.00000 -0.00005 -0.00005 -3.05076 D84 1.09960 0.00000 0.00000 -0.00005 -0.00005 1.09955 D85 -0.96437 0.00000 0.00000 -0.00005 -0.00005 -0.96441 D86 -0.96317 0.00000 0.00000 0.00002 0.00002 -0.96315 D87 1.26757 0.00000 0.00000 -0.00003 -0.00003 1.26755 D88 -3.00775 0.00000 0.00000 -0.00001 -0.00001 -3.00776 D89 1.12762 0.00000 0.00000 0.00004 0.00004 1.12766 D90 -2.92483 0.00000 0.00000 -0.00001 -0.00001 -2.92484 D91 -0.91697 0.00000 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0.00017 -0.59856 D110 -2.68896 0.00001 0.00000 0.00018 0.00018 -2.68878 D111 -0.60297 0.00000 0.00000 0.00017 0.00017 -0.60281 D112 1.49021 0.00000 0.00000 0.00015 0.00015 1.49036 D113 -0.62530 0.00001 0.00000 0.00023 0.00023 -0.62507 D114 1.46069 0.00000 0.00000 0.00021 0.00021 1.46090 D115 -2.72931 0.00000 0.00000 0.00020 0.00020 -2.72912 D116 -1.22983 0.00000 0.00000 -0.00008 -0.00008 -1.22991 D117 3.01823 0.00000 0.00000 -0.00007 -0.00007 3.01816 D118 0.91688 0.00001 0.00000 -0.00007 -0.00007 0.91681 D119 0.87565 -0.00001 0.00000 -0.00010 -0.00010 0.87555 D120 -1.15947 -0.00001 0.00000 -0.00010 -0.00010 -1.15957 D121 3.02236 0.00000 0.00000 -0.00010 -0.00010 3.02226 D122 2.96238 0.00000 0.00000 -0.00006 -0.00006 2.96231 D123 0.92726 0.00000 0.00000 -0.00006 -0.00006 0.92719 D124 -1.17410 0.00001 0.00000 -0.00006 -0.00006 -1.17416 D125 0.11131 -0.00001 0.00000 -0.00027 -0.00027 0.11105 D126 -2.01220 0.00000 0.00000 -0.00020 -0.00020 -2.01241 D127 2.17533 0.00000 0.00000 -0.00019 -0.00019 2.17514 D128 -1.95695 0.00000 0.00000 -0.00022 -0.00022 -1.95717 D129 2.20272 0.00000 0.00000 -0.00015 -0.00015 2.20257 D130 0.10707 0.00000 0.00000 -0.00014 -0.00014 0.10693 D131 2.21836 0.00000 0.00000 -0.00023 -0.00023 2.21813 D132 0.09485 0.00000 0.00000 -0.00017 -0.00017 0.09468 D133 -2.00081 0.00000 0.00000 -0.00015 -0.00015 -2.00096 D134 -0.99668 0.00000 0.00000 0.00007 0.00007 -0.99661 D135 3.12092 0.00000 0.00000 0.00006 0.00006 3.12098 D136 1.09926 0.00000 0.00000 0.00006 0.00006 1.09932 D137 1.13338 0.00000 0.00000 0.00008 0.00008 1.13346 D138 -1.03221 0.00000 0.00000 0.00007 0.00007 -1.03214 D139 -3.05387 0.00000 0.00000 0.00007 0.00007 -3.05380 D140 -3.08528 0.00000 0.00000 0.00009 0.00009 -3.08519 D141 1.03231 0.00000 0.00000 0.00008 0.00008 1.03239 D142 -0.98935 0.00000 0.00000 0.00007 0.00007 -0.98927 D143 1.29824 0.00000 0.00000 0.00011 0.00011 1.29836 D144 -3.13854 0.00000 0.00000 0.00013 0.00013 -3.13841 D145 -0.95716 0.00000 0.00000 0.00012 0.00012 -0.95704 D146 -2.91431 0.00000 0.00000 0.00010 0.00010 -2.91421 D147 -1.06791 0.00000 0.00000 0.00012 0.00012 -1.06778 D148 1.11347 0.00000 0.00000 0.00011 0.00011 1.11358 D149 -0.79860 0.00000 0.00000 0.00012 0.00012 -0.79848 D150 1.04780 0.00000 0.00000 0.00014 0.00014 1.04795 D151 -3.05401 0.00000 0.00000 0.00013 0.00013 -3.05388 D152 0.98081 0.00000 0.00000 0.00005 0.00005 0.98086 D153 3.08306 0.00000 0.00000 0.00005 0.00005 3.08311 D154 -1.13249 0.00000 0.00000 0.00004 0.00004 -1.13245 D155 -0.95246 0.00000 0.00000 0.00007 0.00007 -0.95239 D156 1.14979 0.00000 0.00000 0.00006 0.00006 1.14985 D157 -3.06576 0.00000 0.00000 0.00005 0.00005 -3.06571 D158 -3.09223 0.00000 0.00000 0.00003 0.00003 -3.09220 D159 -0.98998 0.00000 0.00000 0.00002 0.00002 -0.98996 D160 1.07765 0.00000 0.00000 0.00002 0.00002 1.07767 D161 -2.18544 0.00000 0.00000 -0.00023 -0.00023 -2.18567 D162 1.89900 0.00000 0.00000 -0.00019 -0.00019 1.89881 D163 -0.13033 0.00000 0.00000 -0.00023 -0.00023 -0.13056 D164 2.67214 0.00000 0.00000 0.00016 0.00016 2.67230 D165 -1.51097 0.00000 0.00000 0.00016 0.00016 -1.51081 D166 0.52431 0.00000 0.00000 0.00019 0.00019 0.52450 D167 -0.42261 0.00000 0.00000 0.00021 0.00021 -0.42240 D168 -2.53359 0.00000 0.00000 0.00022 0.00022 -2.53337 D169 1.68971 0.00000 0.00000 0.00020 0.00020 1.68991 D170 -0.84085 0.00000 0.00000 -0.00009 -0.00009 -0.84094 D171 1.27682 0.00000 0.00000 -0.00008 -0.00008 1.27674 D172 -2.93694 0.00000 0.00000 -0.00008 -0.00008 -2.93702 D173 0.83789 0.00000 0.00000 -0.00010 -0.00010 0.83779 D174 -1.26748 0.00000 0.00000 -0.00014 -0.00014 -1.26762 D175 2.88571 0.00000 0.00000 -0.00008 -0.00008 2.88563 D176 2.90661 0.00000 0.00000 -0.00011 -0.00011 2.90650 D177 0.80124 0.00000 0.00000 -0.00015 -0.00015 0.80109 D178 -1.32875 0.00000 0.00000 -0.00009 -0.00009 -1.32884 D179 -1.26375 0.00000 0.00000 -0.00005 -0.00005 -1.26380 D180 2.91407 0.00000 0.00000 -0.00009 -0.00009 2.91398 D181 0.78408 0.00000 0.00000 -0.00004 -0.00004 0.78404 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000718 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-2.770596D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5001 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5917 -DE/DX = 0.0 ! ! R6 R(2,38) 1.572 -DE/DX = 0.0 ! ! R7 R(2,39) 1.0981 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5465 -DE/DX = 0.0 ! ! R9 R(5,9) 1.5433 -DE/DX = 0.0 ! ! R10 R(5,17) 1.5699 -DE/DX = 0.0 ! ! R11 R(6,7) 1.5424 -DE/DX = 0.0 ! ! R12 R(6,11) 1.2258 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0959 -DE/DX = 0.0 ! ! R14 R(7,14) 1.5682 -DE/DX = 0.0 ! ! R15 R(7,37) 1.0893 -DE/DX = 0.0 ! ! R16 R(8,12) 1.3403 -DE/DX = 0.0 ! ! R17 R(8,50) 1.0868 -DE/DX = 0.0 ! ! R18 R(9,51) 1.0851 -DE/DX = 0.0 ! ! R19 R(9,52) 1.0946 -DE/DX = 0.0 ! ! R20 R(9,53) 1.0943 -DE/DX = 0.0 ! ! R21 R(10,16) 1.5267 -DE/DX = 0.0 ! ! R22 R(10,38) 1.5413 -DE/DX = 0.0 ! ! R23 R(10,40) 1.098 -DE/DX = 0.0 ! ! R24 R(10,41) 1.0932 -DE/DX = 0.0 ! ! R25 R(12,22) 1.523 -DE/DX = 0.0 ! ! R26 R(12,29) 1.5255 -DE/DX = 0.0 ! ! R27 R(14,15) 1.5484 -DE/DX = 0.0 ! ! R28 R(14,23) 1.0967 -DE/DX = 0.0 ! ! R29 R(14,29) 1.5719 -DE/DX = 0.0 ! ! R30 R(15,22) 1.5604 -DE/DX = 0.0 ! ! R31 R(15,25) 1.0927 -DE/DX = 0.0 ! ! R32 R(15,26) 1.0894 -DE/DX = 0.0 ! ! R33 R(16,17) 1.5245 -DE/DX = 0.0 ! ! R34 R(16,18) 1.0929 -DE/DX = 0.0 ! ! R35 R(16,19) 1.0964 -DE/DX = 0.0 ! ! R36 R(17,20) 1.097 -DE/DX = 0.0 ! ! R37 R(17,21) 1.0974 -DE/DX = 0.0 ! ! R38 R(22,27) 1.0893 -DE/DX = 0.0 ! ! R39 R(22,28) 1.0968 -DE/DX = 0.0 ! ! R40 R(24,29) 1.5495 -DE/DX = 0.0 ! ! R41 R(24,31) 1.0948 -DE/DX = 0.0 ! ! R42 R(24,32) 1.0958 -DE/DX = 0.0 ! ! R43 R(24,33) 1.0911 -DE/DX = 0.0 ! ! R44 R(29,30) 1.5323 -DE/DX = 0.0 ! ! R45 R(30,34) 1.089 -DE/DX = 0.0 ! ! R46 R(30,35) 1.0953 -DE/DX = 0.0 ! ! R47 R(30,36) 1.0953 -DE/DX = 0.0 ! ! R48 R(38,42) 1.8936 -DE/DX = 0.0 ! ! R49 R(38,43) 1.874 -DE/DX = 0.0 ! ! R50 R(42,44) 1.8425 -DE/DX = 0.0 ! ! R51 R(43,45) 1.8278 -DE/DX = 0.0 ! ! R52 R(44,45) 1.5226 -DE/DX = 0.0 ! ! R53 R(44,46) 1.0944 -DE/DX = 0.0 ! ! R54 R(44,47) 1.0932 -DE/DX = 0.0 ! ! R55 R(45,48) 1.0932 -DE/DX = 0.0 ! ! R56 R(45,49) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4336 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.3576 -DE/DX = 0.0 ! ! A3 A(2,1,8) 115.2506 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.4932 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.6881 -DE/DX = 0.0 ! ! A6 A(4,1,8) 110.2203 -DE/DX = 0.0 ! ! A7 A(1,2,5) 116.5405 -DE/DX = 0.0 ! ! A8 A(1,2,38) 110.3539 -DE/DX = 0.0 ! ! A9 A(1,2,39) 107.003 -DE/DX = 0.0 ! ! A10 A(5,2,38) 116.5009 -DE/DX = 0.0 ! ! A11 A(5,2,39) 101.8426 -DE/DX = 0.0 ! ! A12 A(38,2,39) 102.7303 -DE/DX = 0.0 ! ! A13 A(2,5,6) 112.7316 -DE/DX = 0.0 ! ! A14 A(2,5,9) 108.8911 -DE/DX = 0.0 ! ! A15 A(2,5,17) 111.4064 -DE/DX = 0.0 ! ! A16 A(6,5,9) 114.1034 -DE/DX = 0.0 ! ! A17 A(6,5,17) 104.985 -DE/DX = 0.0 ! ! A18 A(9,5,17) 104.3729 -DE/DX = 0.0 ! ! A19 A(5,6,7) 124.2891 -DE/DX = 0.0 ! ! A20 A(5,6,11) 117.3883 -DE/DX = 0.0 ! ! A21 A(7,6,11) 117.8031 -DE/DX = 0.0 ! ! A22 A(6,7,13) 103.828 -DE/DX = 0.0 ! ! A23 A(6,7,14) 117.1681 -DE/DX = 0.0 ! ! A24 A(6,7,37) 111.8138 -DE/DX = 0.0 ! ! A25 A(13,7,14) 106.3065 -DE/DX = 0.0 ! ! A26 A(13,7,37) 106.9987 -DE/DX = 0.0 ! ! A27 A(14,7,37) 109.9156 -DE/DX = 0.0 ! ! A28 A(1,8,12) 125.8385 -DE/DX = 0.0 ! ! A29 A(1,8,50) 115.9756 -DE/DX = 0.0 ! ! A30 A(12,8,50) 117.825 -DE/DX = 0.0 ! ! A31 A(5,9,51) 113.3862 -DE/DX = 0.0 ! ! A32 A(5,9,52) 110.7275 -DE/DX = 0.0 ! ! A33 A(5,9,53) 109.5094 -DE/DX = 0.0 ! ! A34 A(51,9,52) 108.1937 -DE/DX = 0.0 ! ! A35 A(51,9,53) 107.6201 -DE/DX = 0.0 ! ! A36 A(52,9,53) 107.171 -DE/DX = 0.0 ! ! A37 A(16,10,38) 112.3406 -DE/DX = 0.0 ! ! A38 A(16,10,40) 108.7212 -DE/DX = 0.0 ! ! A39 A(16,10,41) 111.4381 -DE/DX = 0.0 ! ! A40 A(38,10,40) 107.8472 -DE/DX = 0.0 ! ! A41 A(38,10,41) 109.2357 -DE/DX = 0.0 ! ! A42 A(40,10,41) 107.0535 -DE/DX = 0.0 ! ! A43 A(8,12,22) 127.1519 -DE/DX = 0.0 ! ! A44 A(8,12,29) 123.9185 -DE/DX = 0.0 ! ! A45 A(22,12,29) 106.6187 -DE/DX = 0.0 ! ! A46 A(7,14,15) 111.6508 -DE/DX = 0.0 ! ! A47 A(7,14,23) 106.6827 -DE/DX = 0.0 ! ! A48 A(7,14,29) 113.7462 -DE/DX = 0.0 ! ! A49 A(15,14,23) 112.1694 -DE/DX = 0.0 ! ! A50 A(15,14,29) 102.4149 -DE/DX = 0.0 ! ! A51 A(23,14,29) 110.2917 -DE/DX = 0.0 ! ! A52 A(14,15,22) 103.7449 -DE/DX = 0.0 ! ! A53 A(14,15,25) 110.1001 -DE/DX = 0.0 ! ! A54 A(14,15,26) 111.9292 -DE/DX = 0.0 ! ! A55 A(22,15,25) 111.5792 -DE/DX = 0.0 ! ! A56 A(22,15,26) 111.6722 -DE/DX = 0.0 ! ! A57 A(25,15,26) 107.8373 -DE/DX = 0.0 ! ! A58 A(10,16,17) 108.9106 -DE/DX = 0.0 ! ! A59 A(10,16,18) 110.6693 -DE/DX = 0.0 ! ! A60 A(10,16,19) 109.5444 -DE/DX = 0.0 ! ! A61 A(17,16,18) 110.9367 -DE/DX = 0.0 ! ! A62 A(17,16,19) 109.3359 -DE/DX = 0.0 ! ! A63 A(18,16,19) 107.418 -DE/DX = 0.0 ! ! A64 A(5,17,16) 115.8966 -DE/DX = 0.0 ! ! A65 A(5,17,20) 108.2763 -DE/DX = 0.0 ! ! A66 A(5,17,21) 107.0351 -DE/DX = 0.0 ! ! A67 A(16,17,20) 111.0461 -DE/DX = 0.0 ! ! A68 A(16,17,21) 108.103 -DE/DX = 0.0 ! ! A69 A(20,17,21) 105.9595 -DE/DX = 0.0 ! ! A70 A(12,22,15) 103.8358 -DE/DX = 0.0 ! ! A71 A(12,22,27) 112.5529 -DE/DX = 0.0 ! ! A72 A(12,22,28) 109.9435 -DE/DX = 0.0 ! ! A73 A(15,22,27) 111.935 -DE/DX = 0.0 ! ! A74 A(15,22,28) 111.3535 -DE/DX = 0.0 ! ! A75 A(27,22,28) 107.2706 -DE/DX = 0.0 ! ! A76 A(29,24,31) 109.628 -DE/DX = 0.0 ! ! A77 A(29,24,32) 110.3405 -DE/DX = 0.0 ! ! A78 A(29,24,33) 113.6301 -DE/DX = 0.0 ! ! A79 A(31,24,32) 107.8497 -DE/DX = 0.0 ! ! A80 A(31,24,33) 107.3761 -DE/DX = 0.0 ! ! A81 A(32,24,33) 107.8149 -DE/DX = 0.0 ! ! A82 A(12,29,14) 95.813 -DE/DX = 0.0 ! ! A83 A(12,29,24) 112.4198 -DE/DX = 0.0 ! ! A84 A(12,29,30) 116.8278 -DE/DX = 0.0 ! ! A85 A(14,29,24) 110.6007 -DE/DX = 0.0 ! ! A86 A(14,29,30) 114.4467 -DE/DX = 0.0 ! ! A87 A(24,29,30) 106.5937 -DE/DX = 0.0 ! ! A88 A(29,30,34) 113.6459 -DE/DX = 0.0 ! ! A89 A(29,30,35) 109.7795 -DE/DX = 0.0 ! ! A90 A(29,30,36) 110.62 -DE/DX = 0.0 ! ! A91 A(34,30,35) 107.525 -DE/DX = 0.0 ! ! A92 A(34,30,36) 107.5411 -DE/DX = 0.0 ! ! A93 A(35,30,36) 107.4948 -DE/DX = 0.0 ! ! A94 A(2,38,10) 111.698 -DE/DX = 0.0 ! ! A95 A(2,38,42) 114.8942 -DE/DX = 0.0 ! ! A96 A(2,38,43) 106.6922 -DE/DX = 0.0 ! ! A97 A(10,38,42) 108.7094 -DE/DX = 0.0 ! ! A98 A(10,38,43) 108.2021 -DE/DX = 0.0 ! ! A99 A(42,38,43) 106.2992 -DE/DX = 0.0 ! ! A100 A(38,42,44) 98.2881 -DE/DX = 0.0 ! ! A101 A(38,43,45) 95.6319 -DE/DX = 0.0 ! ! A102 A(42,44,45) 109.3216 -DE/DX = 0.0 ! ! A103 A(42,44,46) 107.4177 -DE/DX = 0.0 ! ! A104 A(42,44,47) 109.4101 -DE/DX = 0.0 ! ! A105 A(45,44,46) 111.3478 -DE/DX = 0.0 ! ! A106 A(45,44,47) 110.4142 -DE/DX = 0.0 ! ! A107 A(46,44,47) 108.8645 -DE/DX = 0.0 ! ! A108 A(43,45,44) 106.7812 -DE/DX = 0.0 ! ! A109 A(43,45,48) 110.375 -DE/DX = 0.0 ! ! A110 A(43,45,49) 107.5276 -DE/DX = 0.0 ! ! A111 A(44,45,48) 111.4818 -DE/DX = 0.0 ! ! A112 A(44,45,49) 111.7692 -DE/DX = 0.0 ! ! A113 A(48,45,49) 108.8222 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 107.5167 -DE/DX = 0.0 ! ! D2 D(3,1,2,38) -28.3138 -DE/DX = 0.0 ! ! D3 D(3,1,2,39) -139.3662 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -138.2833 -DE/DX = 0.0 ! ! D5 D(4,1,2,38) 85.8862 -DE/DX = 0.0 ! ! D6 D(4,1,2,39) -25.1661 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) -15.0672 -DE/DX = 0.0 ! ! D8 D(8,1,2,38) -150.8976 -DE/DX = 0.0 ! ! D9 D(8,1,2,39) 98.05 -DE/DX = 0.0 ! ! D10 D(2,1,8,12) 96.3334 -DE/DX = 0.0 ! ! D11 D(2,1,8,50) -76.5836 -DE/DX = 0.0 ! ! D12 D(3,1,8,12) -25.0378 -DE/DX = 0.0 ! ! D13 D(3,1,8,50) 162.0452 -DE/DX = 0.0 ! ! D14 D(4,1,8,12) -141.9824 -DE/DX = 0.0 ! ! D15 D(4,1,8,50) 45.1006 -DE/DX = 0.0 ! ! D16 D(1,2,5,6) -51.1366 -DE/DX = 0.0 ! ! D17 D(1,2,5,9) 76.5507 -DE/DX = 0.0 ! ! D18 D(1,2,5,17) -168.8698 -DE/DX = 0.0 ! ! D19 D(38,2,5,6) 81.9787 -DE/DX = 0.0 ! ! D20 D(38,2,5,9) -150.3339 -DE/DX = 0.0 ! ! D21 D(38,2,5,17) -35.7544 -DE/DX = 0.0 ! ! D22 D(39,2,5,6) -167.158 -DE/DX = 0.0 ! ! D23 D(39,2,5,9) -39.4707 -DE/DX = 0.0 ! ! D24 D(39,2,5,17) 75.1089 -DE/DX = 0.0 ! ! D25 D(1,2,38,10) 177.8437 -DE/DX = 0.0 ! ! D26 D(1,2,38,42) 53.4244 -DE/DX = 0.0 ! ! D27 D(1,2,38,43) -64.1027 -DE/DX = 0.0 ! ! D28 D(5,2,38,10) 41.994 -DE/DX = 0.0 ! ! D29 D(5,2,38,42) -82.4252 -DE/DX = 0.0 ! ! D30 D(5,2,38,43) 160.0477 -DE/DX = 0.0 ! ! D31 D(39,2,38,10) -68.3551 -DE/DX = 0.0 ! ! D32 D(39,2,38,42) 167.2257 -DE/DX = 0.0 ! ! D33 D(39,2,38,43) 49.6986 -DE/DX = 0.0 ! ! D34 D(2,5,6,7) 131.4822 -DE/DX = 0.0 ! ! D35 D(2,5,6,11) -56.9885 -DE/DX = 0.0 ! ! D36 D(9,5,6,7) 6.592 -DE/DX = 0.0 ! ! D37 D(9,5,6,11) 178.1214 -DE/DX = 0.0 ! ! D38 D(17,5,6,7) -107.0655 -DE/DX = 0.0 ! ! D39 D(17,5,6,11) 64.4638 -DE/DX = 0.0 ! ! D40 D(2,5,9,51) -65.7456 -DE/DX = 0.0 ! ! D41 D(2,5,9,52) 172.4267 -DE/DX = 0.0 ! ! D42 D(2,5,9,53) 54.4601 -DE/DX = 0.0 ! ! D43 D(6,5,9,51) 61.1618 -DE/DX = 0.0 ! ! D44 D(6,5,9,52) -60.666 -DE/DX = 0.0 ! ! D45 D(6,5,9,53) -178.6325 -DE/DX = 0.0 ! ! D46 D(17,5,9,51) 175.1821 -DE/DX = 0.0 ! ! D47 D(17,5,9,52) 53.3544 -DE/DX = 0.0 ! ! D48 D(17,5,9,53) -64.6122 -DE/DX = 0.0 ! ! D49 D(2,5,17,16) 43.8201 -DE/DX = 0.0 ! ! D50 D(2,5,17,20) 169.3237 -DE/DX = 0.0 ! ! D51 D(2,5,17,21) -76.8451 -DE/DX = 0.0 ! ! D52 D(6,5,17,16) -78.496 -DE/DX = 0.0 ! ! D53 D(6,5,17,20) 47.0077 -DE/DX = 0.0 ! ! D54 D(6,5,17,21) 160.8389 -DE/DX = 0.0 ! ! D55 D(9,5,17,16) 161.1719 -DE/DX = 0.0 ! ! D56 D(9,5,17,20) -73.3244 -DE/DX = 0.0 ! ! D57 D(9,5,17,21) 40.5068 -DE/DX = 0.0 ! ! D58 D(5,6,7,13) 121.8076 -DE/DX = 0.0 ! ! D59 D(5,6,7,14) -121.3626 -DE/DX = 0.0 ! ! D60 D(5,6,7,37) 6.7951 -DE/DX = 0.0 ! ! D61 D(11,6,7,13) -49.6894 -DE/DX = 0.0 ! ! D62 D(11,6,7,14) 67.1404 -DE/DX = 0.0 ! ! D63 D(11,6,7,37) -164.7019 -DE/DX = 0.0 ! ! D64 D(6,7,14,15) -38.503 -DE/DX = 0.0 ! ! D65 D(6,7,14,23) -161.3768 -DE/DX = 0.0 ! ! D66 D(6,7,14,29) 76.7956 -DE/DX = 0.0 ! ! D67 D(13,7,14,15) 76.9677 -DE/DX = 0.0 ! ! D68 D(13,7,14,23) -45.9061 -DE/DX = 0.0 ! ! D69 D(13,7,14,29) -167.7337 -DE/DX = 0.0 ! ! D70 D(37,7,14,15) -167.5668 -DE/DX = 0.0 ! ! D71 D(37,7,14,23) 69.5595 -DE/DX = 0.0 ! ! D72 D(37,7,14,29) -52.2681 -DE/DX = 0.0 ! ! D73 D(1,8,12,22) 5.3856 -DE/DX = 0.0 ! ! D74 D(1,8,12,29) -154.9933 -DE/DX = 0.0 ! ! D75 D(50,8,12,22) 178.185 -DE/DX = 0.0 ! ! D76 D(50,8,12,29) 17.8061 -DE/DX = 0.0 ! ! D77 D(38,10,16,17) 62.2487 -DE/DX = 0.0 ! ! D78 D(38,10,16,18) -59.9565 -DE/DX = 0.0 ! ! D79 D(38,10,16,19) -178.2127 -DE/DX = 0.0 ! ! D80 D(40,10,16,17) -57.0349 -DE/DX = 0.0 ! ! D81 D(40,10,16,18) -179.2401 -DE/DX = 0.0 ! ! D82 D(40,10,16,19) 62.5037 -DE/DX = 0.0 ! ! D83 D(41,10,16,17) -174.7926 -DE/DX = 0.0 ! ! D84 D(41,10,16,18) 63.0022 -DE/DX = 0.0 ! ! D85 D(41,10,16,19) -55.2541 -DE/DX = 0.0 ! ! D86 D(16,10,38,2) -55.1856 -DE/DX = 0.0 ! ! D87 D(16,10,38,42) 72.6266 -DE/DX = 0.0 ! ! D88 D(16,10,38,43) -172.3315 -DE/DX = 0.0 ! ! D89 D(40,10,38,2) 64.6076 -DE/DX = 0.0 ! ! D90 D(40,10,38,42) -167.5802 -DE/DX = 0.0 ! ! D91 D(40,10,38,43) -52.5383 -DE/DX = 0.0 ! ! D92 D(41,10,38,2) -179.3743 -DE/DX = 0.0 ! ! D93 D(41,10,38,42) -51.562 -DE/DX = 0.0 ! ! D94 D(41,10,38,43) 63.4798 -DE/DX = 0.0 ! ! D95 D(8,12,22,15) -136.4012 -DE/DX = 0.0 ! ! D96 D(8,12,22,27) -15.1457 -DE/DX = 0.0 ! ! D97 D(8,12,22,28) 104.3705 -DE/DX = 0.0 ! ! D98 D(29,12,22,15) 26.6927 -DE/DX = 0.0 ! ! D99 D(29,12,22,27) 147.9482 -DE/DX = 0.0 ! ! D100 D(29,12,22,28) -92.5356 -DE/DX = 0.0 ! ! D101 D(8,12,29,14) 116.3929 -DE/DX = 0.0 ! ! D102 D(8,12,29,24) -128.4823 -DE/DX = 0.0 ! ! D103 D(8,12,29,30) -4.7816 -DE/DX = 0.0 ! ! D104 D(22,12,29,14) -47.3881 -DE/DX = 0.0 ! ! D105 D(22,12,29,24) 67.7367 -DE/DX = 0.0 ! ! D106 D(22,12,29,30) -168.5626 -DE/DX = 0.0 ! ! D107 D(7,14,15,22) 86.2469 -DE/DX = 0.0 ! ! D108 D(7,14,15,25) -154.235 -DE/DX = 0.0 ! ! D109 D(7,14,15,26) -34.3044 -DE/DX = 0.0 ! ! D110 D(23,14,15,22) -154.0659 -DE/DX = 0.0 ! ! D111 D(23,14,15,25) -34.5478 -DE/DX = 0.0 ! ! D112 D(23,14,15,26) 85.3828 -DE/DX = 0.0 ! ! D113 D(29,14,15,22) -35.8268 -DE/DX = 0.0 ! ! D114 D(29,14,15,25) 83.6913 -DE/DX = 0.0 ! ! D115 D(29,14,15,26) -156.3782 -DE/DX = 0.0 ! ! D116 D(7,14,29,12) -70.4642 -DE/DX = 0.0 ! ! D117 D(7,14,29,24) 172.9321 -DE/DX = 0.0 ! ! D118 D(7,14,29,30) 52.5331 -DE/DX = 0.0 ! ! D119 D(15,14,29,12) 50.1711 -DE/DX = 0.0 ! ! D120 D(15,14,29,24) -66.4327 -DE/DX = 0.0 ! ! D121 D(15,14,29,30) 173.1684 -DE/DX = 0.0 ! ! D122 D(23,14,29,12) 169.7316 -DE/DX = 0.0 ! ! D123 D(23,14,29,24) 53.1279 -DE/DX = 0.0 ! ! D124 D(23,14,29,30) -67.2711 -DE/DX = 0.0 ! ! D125 D(14,15,22,12) 6.3778 -DE/DX = 0.0 ! ! D126 D(14,15,22,27) -115.2907 -DE/DX = 0.0 ! ! D127 D(14,15,22,28) 124.6374 -DE/DX = 0.0 ! ! D128 D(25,15,22,12) -112.1249 -DE/DX = 0.0 ! ! D129 D(25,15,22,27) 126.2066 -DE/DX = 0.0 ! ! D130 D(25,15,22,28) 6.1346 -DE/DX = 0.0 ! ! D131 D(26,15,22,12) 127.1027 -DE/DX = 0.0 ! ! D132 D(26,15,22,27) 5.4342 -DE/DX = 0.0 ! ! D133 D(26,15,22,28) -114.6377 -DE/DX = 0.0 ! ! D134 D(10,16,17,5) -57.1055 -DE/DX = 0.0 ! ! D135 D(10,16,17,20) 178.8154 -DE/DX = 0.0 ! ! D136 D(10,16,17,21) 62.9827 -DE/DX = 0.0 ! ! D137 D(18,16,17,5) 64.9378 -DE/DX = 0.0 ! ! D138 D(18,16,17,20) -59.1413 -DE/DX = 0.0 ! ! D139 D(18,16,17,21) -174.9739 -DE/DX = 0.0 ! ! D140 D(19,16,17,5) -176.7736 -DE/DX = 0.0 ! ! D141 D(19,16,17,20) 59.1473 -DE/DX = 0.0 ! ! D142 D(19,16,17,21) -56.6853 -DE/DX = 0.0 ! ! D143 D(31,24,29,12) 74.3839 -DE/DX = 0.0 ! ! D144 D(31,24,29,14) -179.8251 -DE/DX = 0.0 ! ! D145 D(31,24,29,30) -54.8415 -DE/DX = 0.0 ! ! D146 D(32,24,29,12) -166.9776 -DE/DX = 0.0 ! ! D147 D(32,24,29,14) -61.1865 -DE/DX = 0.0 ! ! D148 D(32,24,29,30) 63.797 -DE/DX = 0.0 ! ! D149 D(33,24,29,12) -45.7563 -DE/DX = 0.0 ! ! D150 D(33,24,29,14) 60.0347 -DE/DX = 0.0 ! ! D151 D(33,24,29,30) -174.9817 -DE/DX = 0.0 ! ! D152 D(12,29,30,34) 56.1963 -DE/DX = 0.0 ! ! D153 D(12,29,30,35) 176.6464 -DE/DX = 0.0 ! ! D154 D(12,29,30,36) -64.8869 -DE/DX = 0.0 ! ! D155 D(14,29,30,34) -54.5719 -DE/DX = 0.0 ! ! D156 D(14,29,30,35) 65.8782 -DE/DX = 0.0 ! ! D157 D(14,29,30,36) -175.6551 -DE/DX = 0.0 ! ! D158 D(24,29,30,34) -177.1717 -DE/DX = 0.0 ! ! D159 D(24,29,30,35) -56.7217 -DE/DX = 0.0 ! ! D160 D(24,29,30,36) 61.7451 -DE/DX = 0.0 ! ! D161 D(2,38,42,44) -125.2166 -DE/DX = 0.0 ! ! D162 D(10,38,42,44) 108.8047 -DE/DX = 0.0 ! ! D163 D(43,38,42,44) -7.4673 -DE/DX = 0.0 ! ! D164 D(2,38,43,45) 153.1024 -DE/DX = 0.0 ! ! D165 D(10,38,43,45) -86.572 -DE/DX = 0.0 ! ! D166 D(42,38,43,45) 30.0405 -DE/DX = 0.0 ! ! D167 D(38,42,44,45) -24.2137 -DE/DX = 0.0 ! ! D168 D(38,42,44,46) -145.1637 -DE/DX = 0.0 ! ! D169 D(38,42,44,47) 96.813 -DE/DX = 0.0 ! ! D170 D(38,43,45,44) -48.1772 -DE/DX = 0.0 ! ! D171 D(38,43,45,48) 73.1565 -DE/DX = 0.0 ! ! D172 D(38,43,45,49) -168.2742 -DE/DX = 0.0 ! ! D173 D(42,44,45,43) 48.0073 -DE/DX = 0.0 ! ! D174 D(42,44,45,48) -72.6214 -DE/DX = 0.0 ! ! D175 D(42,44,45,49) 165.3392 -DE/DX = 0.0 ! ! D176 D(46,44,45,43) 166.5365 -DE/DX = 0.0 ! ! D177 D(46,44,45,48) 45.9078 -DE/DX = 0.0 ! ! D178 D(46,44,45,49) -76.1317 -DE/DX = 0.0 ! ! D179 D(47,44,45,43) -72.4073 -DE/DX = 0.0 ! ! D180 D(47,44,45,48) 166.9639 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1625 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 15:32:11 2014.