Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/85991/Gau-31429.inp" -scrdir="/home/scan-user-1/run/85991/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31430. 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 21-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6314127.cx1b/rwf ---------------------------------------------------------------------- #n B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiri calDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Title ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.90916 1.05341 -2.36524 C 0.25568 1.36686 -3.3671 C 1.55459 0.68384 -2.89654 C 1.99726 1.02299 -1.47619 C 0.95598 1.75333 -0.64207 C -0.5165 1.26814 -0.81839 H -1.0451 -0.03764 -2.45816 C -2.2909 1.62581 -2.83171 S -0.10541 0.61184 -5.03514 C 0.48067 1.99204 -6.04426 H 1.41621 -0.40738 -2.92705 H 2.38903 0.88592 -3.58301 H 2.90573 1.6374 -1.51578 H 2.29668 0.09835 -0.96708 H 1.04005 2.82276 -0.8681 H 1.24539 1.68817 0.41654 C -0.58996 -0.10463 -0.11413 C -1.35565 2.37556 -0.09919 C 0.02676 3.26145 -5.36235 S 0.5553 3.16929 -3.63632 C -4.68345 1.49788 0.19938 H 1.57173 1.94396 -6.13119 H 0.06174 1.91752 -7.05213 H -1.06181 3.37836 -5.40411 H 0.47316 4.14054 -5.83674 H 0.1056 -0.8236 -0.56186 O -1.21127 3.55279 -0.45661 C -2.26342 2.07586 1.12253 H -0.33448 -0.03447 0.94872 H -2.23806 2.71272 -2.90527 H -2.53477 1.27018 -3.83842 C -3.40908 1.16418 -1.93853 C -4.14008 1.96525 -1.14295 H -3.46303 0.08461 -1.81269 H -1.58267 -0.54706 -0.19713 C -4.12383 3.48816 -1.12087 H -3.31981 3.94981 -1.69372 H -5.06424 3.87969 -1.52455 C -4.00157 3.8207 0.37202 H -3.20419 4.5391 0.58422 H -4.92717 4.28941 0.72769 C -3.78822 2.45588 1.05365 H -1.81961 2.66885 1.93587 H -2.15585 1.04542 1.45633 H -4.16307 2.49308 2.08453 C -4.52248 0.02143 0.59413 H -3.50299 -0.34661 0.50838 H -4.83138 -0.13464 1.63442 H -5.14524 -0.62397 -0.03668 C -6.19472 1.80501 0.33003 H -6.52803 1.66457 1.36488 H -6.7817 1.13061 -0.30522 H -6.47265 2.82189 0.03907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5681 estimate D2E/DX2 ! ! R2 R(1,6) 1.6103 estimate D2E/DX2 ! ! R3 R(1,7) 1.1034 estimate D2E/DX2 ! ! R4 R(1,8) 1.5667 estimate D2E/DX2 ! ! R5 R(2,3) 1.5411 estimate D2E/DX2 ! ! R6 R(2,9) 1.8662 estimate D2E/DX2 ! ! R7 R(2,20) 1.8469 estimate D2E/DX2 ! ! R8 R(3,4) 1.5259 estimate D2E/DX2 ! ! R9 R(3,11) 1.1004 estimate D2E/DX2 ! ! R10 R(3,12) 1.0993 estimate D2E/DX2 ! ! R11 R(4,5) 1.521 estimate D2E/DX2 ! ! R12 R(4,13) 1.0974 estimate D2E/DX2 ! ! R13 R(4,14) 1.0972 estimate D2E/DX2 ! ! R14 R(5,6) 1.5604 estimate D2E/DX2 ! ! R15 R(5,15) 1.0963 estimate D2E/DX2 ! ! R16 R(5,16) 1.0994 estimate D2E/DX2 ! ! R17 R(6,17) 1.5446 estimate D2E/DX2 ! ! R18 R(6,18) 1.5645 estimate D2E/DX2 ! ! R19 R(8,30) 1.0907 estimate D2E/DX2 ! ! R20 R(8,31) 1.0952 estimate D2E/DX2 ! ! R21 R(8,32) 1.5037 estimate D2E/DX2 ! ! R22 R(9,10) 1.8074 estimate D2E/DX2 ! ! R23 R(10,19) 1.5108 estimate D2E/DX2 ! ! R24 R(10,22) 1.0956 estimate D2E/DX2 ! ! R25 R(10,23) 1.094 estimate D2E/DX2 ! ! R26 R(17,26) 1.096 estimate D2E/DX2 ! ! R27 R(17,29) 1.0954 estimate D2E/DX2 ! ! R28 R(17,35) 1.09 estimate D2E/DX2 ! ! R29 R(18,27) 1.2387 estimate D2E/DX2 ! ! R30 R(18,28) 1.5513 estimate D2E/DX2 ! ! R31 R(19,20) 1.8075 estimate D2E/DX2 ! ! R32 R(19,24) 1.0956 estimate D2E/DX2 ! ! R33 R(19,25) 1.0941 estimate D2E/DX2 ! ! R34 R(21,33) 1.5217 estimate D2E/DX2 ! ! R35 R(21,42) 1.5649 estimate D2E/DX2 ! ! R36 R(21,46) 1.5368 estimate D2E/DX2 ! ! R37 R(21,50) 1.5477 estimate D2E/DX2 ! ! R38 R(28,42) 1.573 estimate D2E/DX2 ! ! R39 R(28,43) 1.1001 estimate D2E/DX2 ! ! R40 R(28,44) 1.0885 estimate D2E/DX2 ! ! R41 R(32,33) 1.345 estimate D2E/DX2 ! ! R42 R(32,34) 1.0882 estimate D2E/DX2 ! ! R43 R(33,36) 1.5232 estimate D2E/DX2 ! ! R44 R(36,37) 1.0898 estimate D2E/DX2 ! ! R45 R(36,38) 1.0957 estimate D2E/DX2 ! ! R46 R(36,39) 1.5344 estimate D2E/DX2 ! ! R47 R(39,40) 1.094 estimate D2E/DX2 ! ! R48 R(39,41) 1.0968 estimate D2E/DX2 ! ! R49 R(39,42) 1.5404 estimate D2E/DX2 ! ! R50 R(42,45) 1.0975 estimate D2E/DX2 ! ! R51 R(46,47) 1.0873 estimate D2E/DX2 ! ! R52 R(46,48) 1.0963 estimate D2E/DX2 ! ! R53 R(46,49) 1.0965 estimate D2E/DX2 ! ! R54 R(50,51) 1.0962 estimate D2E/DX2 ! ! R55 R(50,52) 1.0968 estimate D2E/DX2 ! ! R56 R(50,53) 1.0936 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.9505 estimate D2E/DX2 ! ! A2 A(2,1,7) 103.6136 estimate D2E/DX2 ! ! A3 A(2,1,8) 113.0727 estimate D2E/DX2 ! ! A4 A(6,1,7) 104.0514 estimate D2E/DX2 ! ! A5 A(6,1,8) 116.895 estimate D2E/DX2 ! ! A6 A(7,1,8) 103.1522 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.0244 estimate D2E/DX2 ! ! A8 A(1,2,9) 110.271 estimate D2E/DX2 ! ! A9 A(1,2,20) 114.1251 estimate D2E/DX2 ! ! A10 A(3,2,9) 104.8732 estimate D2E/DX2 ! ! A11 A(3,2,20) 109.8951 estimate D2E/DX2 ! ! A12 A(9,2,20) 107.2134 estimate D2E/DX2 ! ! A13 A(2,3,4) 115.4811 estimate D2E/DX2 ! ! A14 A(2,3,11) 108.9683 estimate D2E/DX2 ! ! A15 A(2,3,12) 111.5698 estimate D2E/DX2 ! ! A16 A(4,3,11) 106.4216 estimate D2E/DX2 ! ! A17 A(4,3,12) 108.6758 estimate D2E/DX2 ! ! A18 A(11,3,12) 105.0967 estimate D2E/DX2 ! ! A19 A(3,4,5) 114.7455 estimate D2E/DX2 ! ! A20 A(3,4,13) 109.3298 estimate D2E/DX2 ! ! A21 A(3,4,14) 108.8916 estimate D2E/DX2 ! ! A22 A(5,4,13) 108.5224 estimate D2E/DX2 ! ! A23 A(5,4,14) 109.6955 estimate D2E/DX2 ! ! A24 A(13,4,14) 105.2271 estimate D2E/DX2 ! ! A25 A(4,5,6) 115.7708 estimate D2E/DX2 ! ! A26 A(4,5,15) 107.6284 estimate D2E/DX2 ! ! A27 A(4,5,16) 108.6257 estimate D2E/DX2 ! ! A28 A(6,5,15) 110.6343 estimate D2E/DX2 ! ! A29 A(6,5,16) 109.8038 estimate D2E/DX2 ! ! A30 A(15,5,16) 103.66 estimate D2E/DX2 ! ! A31 A(1,6,5) 112.3414 estimate D2E/DX2 ! ! A32 A(1,6,17) 107.9309 estimate D2E/DX2 ! ! A33 A(1,6,18) 113.9022 estimate D2E/DX2 ! ! A34 A(5,6,17) 105.6471 estimate D2E/DX2 ! ! A35 A(5,6,18) 103.539 estimate D2E/DX2 ! ! A36 A(17,6,18) 113.2018 estimate D2E/DX2 ! ! A37 A(1,8,30) 109.9654 estimate D2E/DX2 ! ! A38 A(1,8,31) 110.5758 estimate D2E/DX2 ! ! A39 A(1,8,32) 111.5193 estimate D2E/DX2 ! ! A40 A(30,8,31) 105.8068 estimate D2E/DX2 ! ! A41 A(30,8,32) 112.4586 estimate D2E/DX2 ! ! A42 A(31,8,32) 106.3036 estimate D2E/DX2 ! ! A43 A(2,9,10) 97.3163 estimate D2E/DX2 ! ! A44 A(9,10,19) 106.9897 estimate D2E/DX2 ! ! A45 A(9,10,22) 109.4945 estimate D2E/DX2 ! ! A46 A(9,10,23) 109.7657 estimate D2E/DX2 ! ! A47 A(19,10,22) 111.8328 estimate D2E/DX2 ! ! A48 A(19,10,23) 110.9779 estimate D2E/DX2 ! ! A49 A(22,10,23) 107.7741 estimate D2E/DX2 ! ! A50 A(6,17,26) 111.5044 estimate D2E/DX2 ! ! A51 A(6,17,29) 111.9864 estimate D2E/DX2 ! ! A52 A(6,17,35) 111.6744 estimate D2E/DX2 ! ! A53 A(26,17,29) 106.881 estimate D2E/DX2 ! ! A54 A(26,17,35) 106.2971 estimate D2E/DX2 ! ! A55 A(29,17,35) 108.198 estimate D2E/DX2 ! ! A56 A(6,18,27) 118.524 estimate D2E/DX2 ! ! A57 A(6,18,28) 122.6253 estimate D2E/DX2 ! ! A58 A(27,18,28) 118.6231 estimate D2E/DX2 ! ! A59 A(10,19,20) 107.4771 estimate D2E/DX2 ! ! A60 A(10,19,24) 111.7754 estimate D2E/DX2 ! ! A61 A(10,19,25) 110.9047 estimate D2E/DX2 ! ! A62 A(20,19,24) 109.4128 estimate D2E/DX2 ! ! A63 A(20,19,25) 109.615 estimate D2E/DX2 ! ! A64 A(24,19,25) 107.6444 estimate D2E/DX2 ! ! A65 A(2,20,19) 98.1359 estimate D2E/DX2 ! ! A66 A(33,21,42) 95.1204 estimate D2E/DX2 ! ! A67 A(33,21,46) 118.965 estimate D2E/DX2 ! ! A68 A(33,21,50) 111.2352 estimate D2E/DX2 ! ! A69 A(42,21,46) 112.8302 estimate D2E/DX2 ! ! A70 A(42,21,50) 113.019 estimate D2E/DX2 ! ! A71 A(46,21,50) 105.7389 estimate D2E/DX2 ! ! A72 A(18,28,42) 119.0845 estimate D2E/DX2 ! ! A73 A(18,28,43) 104.0083 estimate D2E/DX2 ! ! A74 A(18,28,44) 111.5048 estimate D2E/DX2 ! ! A75 A(42,28,43) 107.0518 estimate D2E/DX2 ! ! A76 A(42,28,44) 109.7516 estimate D2E/DX2 ! ! A77 A(43,28,44) 104.1051 estimate D2E/DX2 ! ! A78 A(8,32,33) 124.9351 estimate D2E/DX2 ! ! A79 A(8,32,34) 114.2113 estimate D2E/DX2 ! ! A80 A(33,32,34) 119.7036 estimate D2E/DX2 ! ! A81 A(21,33,32) 122.2039 estimate D2E/DX2 ! ! A82 A(21,33,36) 107.3442 estimate D2E/DX2 ! ! A83 A(32,33,36) 126.7462 estimate D2E/DX2 ! ! A84 A(33,36,37) 115.0735 estimate D2E/DX2 ! ! A85 A(33,36,38) 110.0456 estimate D2E/DX2 ! ! A86 A(33,36,39) 103.3942 estimate D2E/DX2 ! ! A87 A(37,36,38) 106.7479 estimate D2E/DX2 ! ! A88 A(37,36,39) 111.1516 estimate D2E/DX2 ! ! A89 A(38,36,39) 110.4506 estimate D2E/DX2 ! ! A90 A(36,39,40) 112.8988 estimate D2E/DX2 ! ! A91 A(36,39,41) 109.9315 estimate D2E/DX2 ! ! A92 A(36,39,42) 104.451 estimate D2E/DX2 ! ! A93 A(40,39,41) 105.7575 estimate D2E/DX2 ! ! A94 A(40,39,42) 113.2673 estimate D2E/DX2 ! ! A95 A(41,39,42) 110.6113 estimate D2E/DX2 ! ! A96 A(21,42,28) 115.5028 estimate D2E/DX2 ! ! A97 A(21,42,39) 102.8033 estimate D2E/DX2 ! ! A98 A(21,42,45) 109.7611 estimate D2E/DX2 ! ! A99 A(28,42,39) 111.5736 estimate D2E/DX2 ! ! A100 A(28,42,45) 107.3458 estimate D2E/DX2 ! ! A101 A(39,42,45) 109.7725 estimate D2E/DX2 ! ! A102 A(21,46,47) 113.7765 estimate D2E/DX2 ! ! A103 A(21,46,48) 110.548 estimate D2E/DX2 ! ! A104 A(21,46,49) 110.9918 estimate D2E/DX2 ! ! A105 A(47,46,48) 106.908 estimate D2E/DX2 ! ! A106 A(47,46,49) 106.7344 estimate D2E/DX2 ! ! A107 A(48,46,49) 107.5819 estimate D2E/DX2 ! ! A108 A(21,50,51) 110.5584 estimate D2E/DX2 ! ! A109 A(21,50,52) 110.5901 estimate D2E/DX2 ! ! A110 A(21,50,53) 114.2192 estimate D2E/DX2 ! ! A111 A(51,50,52) 107.7743 estimate D2E/DX2 ! ! A112 A(51,50,53) 107.0384 estimate D2E/DX2 ! ! A113 A(52,50,53) 106.3585 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 47.6237 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 162.8274 estimate D2E/DX2 ! ! D3 D(6,1,2,20) -76.4376 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -64.767 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 50.4368 estimate D2E/DX2 ! ! D6 D(7,1,2,20) 171.1718 estimate D2E/DX2 ! ! D7 D(8,1,2,3) -175.7219 estimate D2E/DX2 ! ! D8 D(8,1,2,9) -60.5181 estimate D2E/DX2 ! ! D9 D(8,1,2,20) 60.2169 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 0.2061 estimate D2E/DX2 ! ! D11 D(2,1,6,17) -115.8642 estimate D2E/DX2 ! ! D12 D(2,1,6,18) 117.5279 estimate D2E/DX2 ! ! D13 D(7,1,6,5) 112.3334 estimate D2E/DX2 ! ! D14 D(7,1,6,17) -3.7368 estimate D2E/DX2 ! ! D15 D(7,1,6,18) -130.3448 estimate D2E/DX2 ! ! D16 D(8,1,6,5) -134.7151 estimate D2E/DX2 ! ! D17 D(8,1,6,17) 109.2146 estimate D2E/DX2 ! ! D18 D(8,1,6,18) -17.3933 estimate D2E/DX2 ! ! D19 D(2,1,8,30) -61.5381 estimate D2E/DX2 ! ! D20 D(2,1,8,31) 54.945 estimate D2E/DX2 ! ! D21 D(2,1,8,32) 173.0014 estimate D2E/DX2 ! ! D22 D(6,1,8,30) 73.7635 estimate D2E/DX2 ! ! D23 D(6,1,8,31) -169.7533 estimate D2E/DX2 ! ! D24 D(6,1,8,32) -51.697 estimate D2E/DX2 ! ! D25 D(7,1,8,30) -172.7775 estimate D2E/DX2 ! ! D26 D(7,1,8,31) -56.2944 estimate D2E/DX2 ! ! D27 D(7,1,8,32) 61.762 estimate D2E/DX2 ! ! D28 D(1,2,3,4) -55.3606 estimate D2E/DX2 ! ! D29 D(1,2,3,11) 64.3058 estimate D2E/DX2 ! ! D30 D(1,2,3,12) 179.9014 estimate D2E/DX2 ! ! D31 D(9,2,3,4) -173.9367 estimate D2E/DX2 ! ! D32 D(9,2,3,11) -54.2703 estimate D2E/DX2 ! ! D33 D(9,2,3,12) 61.3253 estimate D2E/DX2 ! ! D34 D(20,2,3,4) 71.119 estimate D2E/DX2 ! ! D35 D(20,2,3,11) -169.2146 estimate D2E/DX2 ! ! D36 D(20,2,3,12) -53.619 estimate D2E/DX2 ! ! D37 D(1,2,9,10) 139.3696 estimate D2E/DX2 ! ! D38 D(3,2,9,10) -102.2209 estimate D2E/DX2 ! ! D39 D(20,2,9,10) 14.5796 estimate D2E/DX2 ! ! D40 D(1,2,20,19) -112.4659 estimate D2E/DX2 ! ! D41 D(3,2,20,19) 123.4035 estimate D2E/DX2 ! ! D42 D(9,2,20,19) 9.9571 estimate D2E/DX2 ! ! D43 D(2,3,4,5) 11.8212 estimate D2E/DX2 ! ! D44 D(2,3,4,13) -110.3445 estimate D2E/DX2 ! ! D45 D(2,3,4,14) 135.1851 estimate D2E/DX2 ! ! D46 D(11,3,4,5) -109.2325 estimate D2E/DX2 ! ! D47 D(11,3,4,13) 128.6019 estimate D2E/DX2 ! ! D48 D(11,3,4,14) 14.1315 estimate D2E/DX2 ! ! D49 D(12,3,4,5) 138.047 estimate D2E/DX2 ! ! D50 D(12,3,4,13) 15.8814 estimate D2E/DX2 ! ! D51 D(12,3,4,14) -98.589 estimate D2E/DX2 ! ! D52 D(3,4,5,6) 39.6121 estimate D2E/DX2 ! ! D53 D(3,4,5,15) -84.722 estimate D2E/DX2 ! ! D54 D(3,4,5,16) 163.6492 estimate D2E/DX2 ! ! D55 D(13,4,5,6) 162.2143 estimate D2E/DX2 ! ! D56 D(13,4,5,15) 37.8801 estimate D2E/DX2 ! ! D57 D(13,4,5,16) -73.7486 estimate D2E/DX2 ! ! D58 D(14,4,5,6) -83.3209 estimate D2E/DX2 ! ! D59 D(14,4,5,15) 152.3449 estimate D2E/DX2 ! ! D60 D(14,4,5,16) 40.7162 estimate D2E/DX2 ! ! D61 D(4,5,6,1) -44.9822 estimate D2E/DX2 ! ! D62 D(4,5,6,17) 72.455 estimate D2E/DX2 ! ! D63 D(4,5,6,18) -168.3179 estimate D2E/DX2 ! ! D64 D(15,5,6,1) 77.7791 estimate D2E/DX2 ! ! D65 D(15,5,6,17) -164.7837 estimate D2E/DX2 ! ! D66 D(15,5,6,18) -45.5566 estimate D2E/DX2 ! ! D67 D(16,5,6,1) -168.4043 estimate D2E/DX2 ! ! D68 D(16,5,6,17) -50.9672 estimate D2E/DX2 ! ! D69 D(16,5,6,18) 68.26 estimate D2E/DX2 ! ! D70 D(1,6,17,26) 60.3429 estimate D2E/DX2 ! ! D71 D(1,6,17,29) -179.9433 estimate D2E/DX2 ! ! D72 D(1,6,17,35) -58.4175 estimate D2E/DX2 ! ! D73 D(5,6,17,26) -60.0243 estimate D2E/DX2 ! ! D74 D(5,6,17,29) 59.6895 estimate D2E/DX2 ! ! D75 D(5,6,17,35) -178.7847 estimate D2E/DX2 ! ! D76 D(18,6,17,26) -172.6412 estimate D2E/DX2 ! ! D77 D(18,6,17,29) -52.9274 estimate D2E/DX2 ! ! D78 D(18,6,17,35) 68.5984 estimate D2E/DX2 ! ! D79 D(1,6,18,27) -66.8727 estimate D2E/DX2 ! ! D80 D(1,6,18,28) 118.6884 estimate D2E/DX2 ! ! D81 D(5,6,18,27) 55.4296 estimate D2E/DX2 ! ! D82 D(5,6,18,28) -119.0093 estimate D2E/DX2 ! ! D83 D(17,6,18,27) 169.3237 estimate D2E/DX2 ! ! D84 D(17,6,18,28) -5.1152 estimate D2E/DX2 ! ! D85 D(1,8,32,33) 114.0471 estimate D2E/DX2 ! ! D86 D(1,8,32,34) -53.5915 estimate D2E/DX2 ! ! D87 D(30,8,32,33) -10.0191 estimate D2E/DX2 ! ! D88 D(30,8,32,34) -177.6577 estimate D2E/DX2 ! ! D89 D(31,8,32,33) -125.36 estimate D2E/DX2 ! ! D90 D(31,8,32,34) 67.0014 estimate D2E/DX2 ! ! D91 D(2,9,10,19) -40.3933 estimate D2E/DX2 ! ! D92 D(2,9,10,22) 80.9847 estimate D2E/DX2 ! ! D93 D(2,9,10,23) -160.8956 estimate D2E/DX2 ! ! D94 D(9,10,19,20) 51.7272 estimate D2E/DX2 ! ! D95 D(9,10,19,24) -68.3396 estimate D2E/DX2 ! ! D96 D(9,10,19,25) 171.5294 estimate D2E/DX2 ! ! D97 D(22,10,19,20) -68.1615 estimate D2E/DX2 ! ! D98 D(22,10,19,24) 171.7717 estimate D2E/DX2 ! ! D99 D(22,10,19,25) 51.6407 estimate D2E/DX2 ! ! D100 D(23,10,19,20) 171.4534 estimate D2E/DX2 ! ! D101 D(23,10,19,24) 51.3866 estimate D2E/DX2 ! ! D102 D(23,10,19,25) -68.7444 estimate D2E/DX2 ! ! D103 D(6,18,28,42) -123.734 estimate D2E/DX2 ! ! D104 D(6,18,28,43) 117.2796 estimate D2E/DX2 ! ! D105 D(6,18,28,44) 5.6712 estimate D2E/DX2 ! ! D106 D(27,18,28,42) 61.8323 estimate D2E/DX2 ! ! D107 D(27,18,28,43) -57.1541 estimate D2E/DX2 ! ! D108 D(27,18,28,44) -168.7625 estimate D2E/DX2 ! ! D109 D(10,19,20,2) -37.6132 estimate D2E/DX2 ! ! D110 D(24,19,20,2) 83.9423 estimate D2E/DX2 ! ! D111 D(25,19,20,2) -158.233 estimate D2E/DX2 ! ! D112 D(42,21,33,32) 112.9797 estimate D2E/DX2 ! ! D113 D(42,21,33,36) -46.6443 estimate D2E/DX2 ! ! D114 D(46,21,33,32) -6.6801 estimate D2E/DX2 ! ! D115 D(46,21,33,36) -166.3041 estimate D2E/DX2 ! ! D116 D(50,21,33,32) -129.8896 estimate D2E/DX2 ! ! D117 D(50,21,33,36) 70.4864 estimate D2E/DX2 ! ! D118 D(33,21,42,28) -72.4049 estimate D2E/DX2 ! ! D119 D(33,21,42,39) 49.3433 estimate D2E/DX2 ! ! D120 D(33,21,42,45) 166.1038 estimate D2E/DX2 ! ! D121 D(46,21,42,28) 52.016 estimate D2E/DX2 ! ! D122 D(46,21,42,39) 173.7641 estimate D2E/DX2 ! ! D123 D(46,21,42,45) -69.4754 estimate D2E/DX2 ! ! D124 D(50,21,42,28) 171.9256 estimate D2E/DX2 ! ! D125 D(50,21,42,39) -66.3263 estimate D2E/DX2 ! ! D126 D(50,21,42,45) 50.4342 estimate D2E/DX2 ! ! D127 D(33,21,46,47) 51.7509 estimate D2E/DX2 ! ! D128 D(33,21,46,48) 172.0519 estimate D2E/DX2 ! ! D129 D(33,21,46,49) -68.6502 estimate D2E/DX2 ! ! D130 D(42,21,46,47) -58.3514 estimate D2E/DX2 ! ! D131 D(42,21,46,48) 61.9496 estimate D2E/DX2 ! ! D132 D(42,21,46,49) -178.7526 estimate D2E/DX2 ! ! D133 D(50,21,46,47) 177.6314 estimate D2E/DX2 ! ! D134 D(50,21,46,48) -62.0676 estimate D2E/DX2 ! ! D135 D(50,21,46,49) 57.2302 estimate D2E/DX2 ! ! D136 D(33,21,50,51) -167.9356 estimate D2E/DX2 ! ! D137 D(33,21,50,52) 72.778 estimate D2E/DX2 ! ! D138 D(33,21,50,53) -47.1486 estimate D2E/DX2 ! ! D139 D(42,21,50,51) -62.3231 estimate D2E/DX2 ! ! D140 D(42,21,50,52) 178.3904 estimate D2E/DX2 ! ! D141 D(42,21,50,53) 58.4639 estimate D2E/DX2 ! ! D142 D(46,21,50,51) 61.5756 estimate D2E/DX2 ! ! D143 D(46,21,50,52) -57.7109 estimate D2E/DX2 ! ! D144 D(46,21,50,53) -177.6375 estimate D2E/DX2 ! ! D145 D(18,28,42,21) 76.3465 estimate D2E/DX2 ! ! D146 D(18,28,42,39) -40.5667 estimate D2E/DX2 ! ! D147 D(18,28,42,45) -160.8715 estimate D2E/DX2 ! ! D148 D(43,28,42,21) -166.2448 estimate D2E/DX2 ! ! D149 D(43,28,42,39) 76.842 estimate D2E/DX2 ! ! D150 D(43,28,42,45) -43.4628 estimate D2E/DX2 ! ! D151 D(44,28,42,21) -53.8507 estimate D2E/DX2 ! ! D152 D(44,28,42,39) -170.764 estimate D2E/DX2 ! ! D153 D(44,28,42,45) 68.9312 estimate D2E/DX2 ! ! D154 D(8,32,33,21) -146.5225 estimate D2E/DX2 ! ! D155 D(8,32,33,36) 8.9731 estimate D2E/DX2 ! ! D156 D(34,32,33,21) 20.4874 estimate D2E/DX2 ! ! D157 D(34,32,33,36) 175.9829 estimate D2E/DX2 ! ! D158 D(21,33,36,37) 147.711 estimate D2E/DX2 ! ! D159 D(21,33,36,38) -91.667 estimate D2E/DX2 ! ! D160 D(21,33,36,39) 26.3164 estimate D2E/DX2 ! ! D161 D(32,33,36,37) -10.7168 estimate D2E/DX2 ! ! D162 D(32,33,36,38) 109.9052 estimate D2E/DX2 ! ! D163 D(32,33,36,39) -132.1114 estimate D2E/DX2 ! ! D164 D(33,36,39,40) 130.0805 estimate D2E/DX2 ! ! D165 D(33,36,39,41) -112.0961 estimate D2E/DX2 ! ! D166 D(33,36,39,42) 6.5983 estimate D2E/DX2 ! ! D167 D(37,36,39,40) 6.0778 estimate D2E/DX2 ! ! D168 D(37,36,39,41) 123.9012 estimate D2E/DX2 ! ! D169 D(37,36,39,42) -117.4043 estimate D2E/DX2 ! ! D170 D(38,36,39,40) -112.2189 estimate D2E/DX2 ! ! D171 D(38,36,39,41) 5.6045 estimate D2E/DX2 ! ! D172 D(38,36,39,42) 124.2989 estimate D2E/DX2 ! ! D173 D(36,39,42,21) -35.9224 estimate D2E/DX2 ! ! D174 D(36,39,42,28) 88.4556 estimate D2E/DX2 ! ! D175 D(36,39,42,45) -152.6747 estimate D2E/DX2 ! ! D176 D(40,39,42,21) -159.1661 estimate D2E/DX2 ! ! D177 D(40,39,42,28) -34.7881 estimate D2E/DX2 ! ! D178 D(40,39,42,45) 84.0816 estimate D2E/DX2 ! ! D179 D(41,39,42,21) 82.3089 estimate D2E/DX2 ! ! D180 D(41,39,42,28) -153.3132 estimate D2E/DX2 ! ! D181 D(41,39,42,45) -34.4435 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 -0.851233 0.191651 -0.703622 2 6 0 -2.373997 0.125655 -0.335299 3 6 0 -3.039115 1.491657 -0.593693 4 6 0 -2.393688 2.680197 0.112825 5 6 0 -1.035880 2.390880 0.734171 6 6 0 -0.088250 1.475806 -0.102091 7 1 0 -0.854896 0.368102 -1.792822 8 6 0 -0.126491 -1.190751 -0.568882 9 16 0 -3.262402 -1.061683 -1.468331 10 6 0 -4.323451 -1.822322 -0.218384 11 1 0 -2.998856 1.710959 -1.671249 12 1 0 -4.109728 1.473336 -0.345057 13 1 0 -3.066635 3.044347 0.899541 14 1 0 -2.305454 3.511071 -0.598278 15 1 0 -1.210122 1.961310 1.727623 16 1 0 -0.536953 3.346803 0.948513 17 6 0 0.389580 2.343419 -1.287334 18 6 0 1.057254 1.119640 0.902283 19 6 0 -3.480865 -2.008930 1.021642 20 16 0 -2.708603 -0.418551 1.397584 21 6 0 3.677685 -0.519034 -0.641028 22 1 0 -5.187843 -1.176035 -0.030184 23 1 0 -4.697955 -2.782414 -0.585573 24 1 0 -2.702587 -2.765837 0.874090 25 1 0 -4.096900 -2.327292 1.867966 26 1 0 -0.452237 2.684130 -1.900884 27 8 0 0.753940 0.602538 1.986291 28 6 0 2.539542 1.501151 0.649824 29 1 0 0.921465 3.239994 -0.951040 30 1 0 -0.174139 -1.537089 0.464247 31 1 0 -0.639787 -1.953994 -1.163355 32 6 0 1.282947 -1.127658 -1.089174 33 6 0 2.388786 -1.268445 -0.336632 34 1 0 1.366981 -0.747086 -2.105206 35 1 0 1.048319 1.786756 -1.953888 36 6 0 2.449083 -1.701509 1.122417 37 1 0 1.487362 -1.736670 1.633867 38 1 0 2.884225 -2.704219 1.198902 39 6 0 3.379310 -0.663105 1.763234 40 1 0 2.962104 -0.221985 2.673341 41 1 0 4.319050 -1.140030 2.067139 42 6 0 3.630840 0.368351 0.647123 43 1 0 2.783927 2.182521 1.478158 44 1 0 2.646803 2.117377 -0.240997 45 1 0 4.604333 0.851451 0.800536 46 6 0 3.769945 0.308903 -1.932404 47 1 0 2.947029 1.006986 -2.065288 48 1 0 4.693918 0.898876 -1.946076 49 1 0 3.778655 -0.340707 -2.815706 50 6 0 4.890962 -1.479463 -0.670517 51 1 0 5.829837 -0.913586 -0.675997 52 1 0 4.869220 -2.100742 -1.574090 53 1 0 4.937633 -2.169452 0.176646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4347888 0.1592502 0.1479075 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2530.6827137338 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2530.6031466723 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 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= 26249292. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2948. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2471 637. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2948. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 968 464. Error on total polarization charges = 0.01148 SCF Done: E(RB3LYP) = -1651.86995319 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -- -88.87334 -88.87117 -19.13473 -10.27666 -10.25425 Alpha occ. eigenvalues -- -10.22109 -10.21954 -10.21282 -10.20979 -10.19743 Alpha occ. eigenvalues -- -10.19362 -10.18947 -10.18529 -10.18326 -10.17983 Alpha occ. eigenvalues -- -10.17821 -10.17798 -10.17731 -10.17537 -10.17225 Alpha occ. eigenvalues -- -10.17159 -10.17151 -10.16859 -7.93519 -7.93275 Alpha occ. eigenvalues -- -5.90031 -5.89792 -5.89680 -5.89431 -5.88956 Alpha occ. eigenvalues -- -5.88718 -1.02653 -0.86920 -0.85880 -0.82832 Alpha occ. eigenvalues -- -0.78520 -0.77775 -0.75791 -0.75290 -0.73441 Alpha occ. eigenvalues -- -0.72643 -0.69901 -0.67647 -0.67562 -0.65377 Alpha occ. eigenvalues -- -0.64526 -0.61638 -0.59245 -0.59111 -0.58040 Alpha occ. eigenvalues -- -0.54980 -0.51882 -0.50316 -0.49322 -0.48300 Alpha occ. eigenvalues -- -0.47655 -0.47253 -0.46931 -0.46021 -0.45827 Alpha occ. eigenvalues -- -0.44701 -0.44439 -0.42770 -0.42346 -0.42188 Alpha occ. eigenvalues -- -0.41451 -0.40597 -0.39746 -0.39486 -0.38629 Alpha occ. eigenvalues -- -0.38376 -0.38084 -0.37789 -0.37394 -0.36978 Alpha occ. eigenvalues -- -0.36618 -0.35964 -0.35166 -0.34691 -0.34539 Alpha occ. eigenvalues -- -0.34031 -0.33045 -0.32906 -0.32277 -0.32039 Alpha occ. eigenvalues -- -0.31552 -0.31281 -0.30282 -0.29756 -0.29082 Alpha occ. eigenvalues -- -0.28799 -0.23869 -0.23491 -0.22421 -0.21882 Alpha virt. eigenvalues -- -0.02372 0.00352 0.01817 0.04912 0.06934 Alpha virt. eigenvalues -- 0.07128 0.08059 0.08838 0.10372 0.10915 Alpha virt. eigenvalues -- 0.11291 0.12052 0.12279 0.12410 0.13081 Alpha virt. eigenvalues -- 0.13345 0.13557 0.13872 0.14415 0.15127 Alpha virt. eigenvalues -- 0.15482 0.16185 0.16634 0.17545 0.17726 Alpha virt. eigenvalues -- 0.18151 0.18211 0.18660 0.19077 0.19471 Alpha virt. eigenvalues -- 0.20148 0.20215 0.20910 0.21352 0.21803 Alpha virt. eigenvalues -- 0.21860 0.22508 0.22732 0.23002 0.23581 Alpha virt. eigenvalues -- 0.24302 0.24347 0.25416 0.25774 0.26205 Alpha virt. eigenvalues -- 0.26618 0.27155 0.28304 0.28992 0.30426 Alpha virt. eigenvalues -- 0.30589 0.31350 0.32435 0.33396 0.34904 Alpha virt. eigenvalues -- 0.35313 0.36564 0.37232 0.39418 0.39880 Alpha virt. eigenvalues -- 0.40775 0.42712 0.44073 0.44836 0.45426 Alpha virt. eigenvalues -- 0.47204 0.47911 0.48226 0.49713 0.50712 Alpha virt. eigenvalues -- 0.51105 0.52318 0.53392 0.54468 0.55268 Alpha virt. eigenvalues -- 0.56072 0.56381 0.57269 0.57363 0.57877 Alpha virt. eigenvalues -- 0.58963 0.59236 0.60273 0.60888 0.61621 Alpha virt. eigenvalues -- 0.61938 0.62321 0.63126 0.64404 0.65034 Alpha virt. eigenvalues -- 0.65500 0.67119 0.67405 0.68197 0.68614 Alpha virt. eigenvalues -- 0.68743 0.70228 0.71217 0.71411 0.72204 Alpha virt. eigenvalues -- 0.72937 0.73603 0.74055 0.74676 0.75872 Alpha virt. eigenvalues -- 0.76883 0.77518 0.78360 0.79350 0.80412 Alpha virt. eigenvalues -- 0.81453 0.81786 0.82554 0.82636 0.82792 Alpha virt. eigenvalues -- 0.83253 0.83449 0.84021 0.84740 0.84958 Alpha virt. eigenvalues -- 0.85445 0.86066 0.87025 0.87173 0.87543 Alpha virt. eigenvalues -- 0.88506 0.88789 0.88952 0.89279 0.89495 Alpha virt. eigenvalues -- 0.89944 0.90637 0.91176 0.91772 0.92431 Alpha virt. eigenvalues -- 0.92492 0.92802 0.93167 0.93681 0.94459 Alpha virt. eigenvalues -- 0.95223 0.95903 0.96025 0.96785 0.97362 Alpha virt. eigenvalues -- 0.98021 0.98195 0.98627 0.99291 0.99691 Alpha virt. eigenvalues -- 1.00438 1.01110 1.02391 1.02885 1.03753 Alpha virt. eigenvalues -- 1.04902 1.06035 1.07429 1.07737 1.08995 Alpha virt. eigenvalues -- 1.10343 1.12490 1.14417 1.15903 1.16287 Alpha virt. eigenvalues -- 1.17206 1.19501 1.20484 1.23377 1.24091 Alpha virt. eigenvalues -- 1.25823 1.27207 1.29767 1.30997 1.31793 Alpha virt. eigenvalues -- 1.33790 1.35448 1.36669 1.39173 1.39534 Alpha virt. eigenvalues -- 1.42654 1.43264 1.44363 1.45341 1.46102 Alpha virt. eigenvalues -- 1.47262 1.49711 1.51298 1.51908 1.52475 Alpha virt. eigenvalues -- 1.54709 1.55210 1.58666 1.59487 1.60113 Alpha virt. eigenvalues -- 1.62549 1.63420 1.64342 1.65665 1.67244 Alpha virt. eigenvalues -- 1.68014 1.70521 1.70739 1.71063 1.72263 Alpha virt. eigenvalues -- 1.73205 1.75447 1.76654 1.76802 1.77098 Alpha virt. eigenvalues -- 1.78228 1.79669 1.80279 1.81021 1.82337 Alpha virt. eigenvalues -- 1.82504 1.83433 1.84468 1.85259 1.85710 Alpha virt. eigenvalues -- 1.86648 1.87034 1.87988 1.89041 1.89208 Alpha virt. eigenvalues -- 1.90069 1.91242 1.91752 1.92709 1.93511 Alpha virt. eigenvalues -- 1.94105 1.96042 1.97139 1.97901 1.98369 Alpha virt. eigenvalues -- 1.98658 1.99364 2.00213 2.02579 2.02827 Alpha virt. eigenvalues -- 2.03800 2.05037 2.05747 2.06077 2.06685 Alpha virt. eigenvalues -- 2.06862 2.07619 2.08206 2.09021 2.09613 Alpha virt. eigenvalues -- 2.10273 2.10785 2.12113 2.12922 2.13568 Alpha virt. eigenvalues -- 2.13897 2.14391 2.14876 2.15714 2.15938 Alpha virt. eigenvalues -- 2.17278 2.17694 2.19160 2.20411 2.21062 Alpha virt. eigenvalues -- 2.22369 2.23491 2.24751 2.25346 2.27199 Alpha virt. eigenvalues -- 2.27695 2.28990 2.29858 2.30028 2.30362 Alpha virt. eigenvalues -- 2.30840 2.31194 2.31928 2.33480 2.33855 Alpha virt. eigenvalues -- 2.35115 2.35995 2.36839 2.38403 2.38813 Alpha virt. eigenvalues -- 2.39667 2.40995 2.42595 2.43667 2.44139 Alpha virt. eigenvalues -- 2.45617 2.46113 2.47766 2.47927 2.49014 Alpha virt. eigenvalues -- 2.50281 2.50803 2.51105 2.51831 2.52756 Alpha virt. eigenvalues -- 2.53494 2.55087 2.55639 2.56930 2.58348 Alpha virt. eigenvalues -- 2.59590 2.60315 2.61450 2.62180 2.64161 Alpha virt. eigenvalues -- 2.64325 2.65280 2.65845 2.68095 2.68437 Alpha virt. eigenvalues -- 2.68621 2.70654 2.71929 2.72927 2.73478 Alpha virt. eigenvalues -- 2.74171 2.75595 2.75898 2.77161 2.77878 Alpha virt. eigenvalues -- 2.78498 2.78790 2.79690 2.80066 2.80784 Alpha virt. eigenvalues -- 2.81600 2.82514 2.83097 2.84022 2.85245 Alpha virt. eigenvalues -- 2.86032 2.86761 2.87297 2.88230 2.89153 Alpha virt. eigenvalues -- 2.90229 2.90384 2.91462 2.92112 2.93666 Alpha virt. eigenvalues -- 2.95228 2.96997 2.99242 3.01426 3.02246 Alpha virt. eigenvalues -- 3.04187 3.04839 3.06475 3.07537 3.12215 Alpha virt. eigenvalues -- 3.20296 3.21854 3.23325 3.24980 3.26017 Alpha virt. eigenvalues -- 3.27527 3.30610 3.31690 3.33415 3.35293 Alpha virt. eigenvalues -- 3.37087 3.37589 3.40009 3.42633 3.43108 Alpha virt. eigenvalues -- 3.43748 3.44000 3.44977 3.45872 3.47150 Alpha virt. eigenvalues -- 3.48287 3.48445 3.49464 3.50677 3.52313 Alpha virt. eigenvalues -- 3.53788 3.54223 3.55662 3.57290 3.58546 Alpha virt. eigenvalues -- 3.94434 4.01675 4.12889 4.21602 4.27148 Alpha virt. eigenvalues -- 4.34750 4.37330 4.42973 4.43555 4.48108 Alpha virt. eigenvalues -- 4.52397 4.56274 4.56835 4.58564 4.62302 Alpha virt. eigenvalues -- 4.65913 4.67574 4.72270 4.78981 4.82496 Alpha virt. eigenvalues -- 4.85020 4.90501 4.93608 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.035898 2 C -0.308561 3 C -0.152279 4 C -0.201849 5 C -0.198688 6 C -0.002396 7 H 0.116255 8 C -0.212138 9 S 0.080595 10 C -0.330392 11 H 0.113385 12 H 0.114726 13 H 0.105668 14 H 0.102393 15 H 0.127955 16 H 0.097771 17 C -0.347228 18 C 0.441078 19 C -0.342192 20 S 0.099571 21 C 0.015376 22 H 0.153742 23 H 0.154616 24 H 0.155391 25 H 0.154213 26 H 0.113736 27 O -0.503529 28 C -0.239993 29 H 0.111079 30 H 0.119830 31 H 0.114820 32 C -0.169141 33 C 0.105833 34 H 0.082558 35 H 0.117891 36 C -0.225219 37 H 0.120803 38 H 0.103411 39 C -0.190714 40 H 0.107736 41 H 0.091002 42 C -0.063787 43 H 0.129020 44 H 0.107302 45 H 0.087387 46 C -0.329779 47 H 0.103814 48 H 0.104391 49 H 0.104601 50 C -0.315487 51 H 0.099585 52 H 0.106745 53 H 0.104989 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080358 2 C -0.308561 3 C 0.075831 4 C 0.006212 5 C 0.027038 6 C -0.002396 8 C 0.022511 9 S 0.080595 10 C -0.022034 17 C -0.004521 18 C 0.441078 19 C -0.032588 20 S 0.099571 21 C 0.015376 27 O -0.503529 28 C -0.003670 32 C -0.086583 33 C 0.105833 36 C -0.001005 39 C 0.008023 42 C 0.023600 46 C -0.016973 50 C -0.004168 Electronic spatial extent (au): = 8170.3668 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3165 Y= 0.6892 Z= -1.9149 Tot= 2.0596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.8618 YY= -144.8542 ZZ= -164.2721 XY= 8.0899 XZ= -3.4487 YZ= -4.9437 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.1342 YY= 5.1419 ZZ= -14.2760 XY= 8.0899 XZ= -3.4487 YZ= -4.9437 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0808 YYY= 0.9570 ZZZ= -3.9281 XYY= -24.9955 XXY= -29.4347 XXZ= 19.7233 XZZ= 9.0093 YZZ= -0.6070 YYZ= 13.5255 XYZ= 10.2563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7228.6598 YYYY= -2114.3788 ZZZZ= -1464.5497 XXXY= 203.7463 XXXZ= -44.1408 YYYX= 79.6862 YYYZ= -8.3004 ZZZX= -28.9679 ZZZY= -13.6588 XXYY= -1495.2507 XXZZ= -1542.0518 YYZZ= -588.5471 XXYZ= -34.2440 YYXZ= 0.5725 ZZXY= 5.3783 N-N= 2.530603146672D+03 E-N=-8.936493314528D+03 KE= 1.640913403139D+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 -0.008875354 -0.005743280 -0.007320225 2 6 0.004065571 -0.008599804 0.002974899 3 6 0.007080516 -0.010437294 0.000860442 4 6 0.010706622 -0.002298071 0.008822496 5 6 0.003646503 0.014676339 -0.000034633 6 6 0.007462631 -0.000462053 0.003241552 7 1 0.003420698 0.002166204 0.001415453 8 6 -0.003948838 0.001175433 -0.004527599 9 16 -0.009867125 -0.009835507 -0.002411550 10 6 0.005255571 0.001122384 -0.007800050 11 1 -0.005763152 0.003391299 -0.003932629 12 1 -0.007265274 0.001248382 -0.001994996 13 1 -0.001866070 0.000722364 0.002356503 14 1 -0.000099051 0.000152600 -0.001217888 15 1 -0.006717086 -0.001513710 -0.002281871 16 1 -0.003742430 -0.001726023 -0.000481454 17 6 -0.004362644 -0.002154397 0.000273001 18 6 -0.008701344 0.016224966 -0.007477410 19 6 -0.005901002 0.006357446 -0.006469963 20 16 0.004669088 0.011754715 0.010203447 21 6 -0.004428327 -0.003498394 -0.000961549 22 1 -0.000839028 0.002699517 0.000553459 23 1 -0.002214657 -0.003015041 0.000587334 24 1 0.000971249 -0.002040971 -0.001868962 25 1 0.002127179 0.001130790 0.002944654 26 1 0.000373476 0.003012511 -0.001409795 27 8 -0.001390610 -0.024555907 0.006154140 28 6 0.001942965 -0.001533125 0.002843107 29 1 -0.000029083 0.000864573 -0.001029159 30 1 -0.000271380 0.000824488 0.002975729 31 1 0.010346114 -0.001194723 -0.002722969 32 6 0.008105326 0.011218708 0.008048663 33 6 0.011084267 -0.010547397 -0.005757852 34 1 -0.000808883 -0.000454390 0.002316337 35 1 -0.002187588 -0.000559417 0.000226971 36 6 -0.002261699 -0.000971931 -0.005727628 37 1 0.000882790 -0.004538991 -0.002031799 38 1 -0.000448474 -0.000593219 -0.002013810 39 6 -0.003466986 0.011729387 0.008796313 40 1 0.000801094 -0.004148000 -0.001313699 41 1 0.000915646 -0.002652346 0.002054162 42 6 -0.000873782 0.008328471 0.008076462 43 1 -0.002383420 0.002565951 -0.002788265 44 1 -0.001496463 -0.001419227 -0.002389018 45 1 0.002611511 -0.003015363 0.001086159 46 6 0.000981492 -0.001691493 -0.005407757 47 1 0.002741180 0.000537334 -0.000936845 48 1 -0.001021961 0.002094489 -0.000987062 49 1 -0.000065143 0.000889098 0.000458767 50 6 -0.003406791 0.005538846 0.005054690 51 1 -0.000393093 -0.000432798 0.000054142 52 1 0.002889431 -0.000702584 0.000726108 53 1 0.002015821 -0.000090843 0.000191444 ------------------------------------------------------------------- Cartesian Forces: Max 0.024555907 RMS 0.005207596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025272288 RMS 0.003028623 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 0.00239 0.00263 0.00280 Eigenvalues --- 0.00327 0.00367 0.00449 0.00523 0.00607 Eigenvalues --- 0.00906 0.00913 0.01201 0.01426 0.01615 Eigenvalues --- 0.01758 0.01953 0.02279 0.02664 0.02749 Eigenvalues --- 0.03201 0.03359 0.03497 0.03751 0.03849 Eigenvalues --- 0.04126 0.04183 0.04322 0.04442 0.04695 Eigenvalues --- 0.04729 0.04819 0.04905 0.04956 0.05003 Eigenvalues --- 0.05097 0.05116 0.05165 0.05228 0.05230 Eigenvalues --- 0.05367 0.05410 0.05466 0.05475 0.05533 Eigenvalues --- 0.05648 0.05867 0.05962 0.06141 0.06416 Eigenvalues --- 0.06474 0.06753 0.07024 0.07050 0.07559 Eigenvalues --- 0.07920 0.08392 0.08537 0.08771 0.08852 Eigenvalues --- 0.08969 0.09181 0.09277 0.09456 0.09829 Eigenvalues --- 0.10020 0.10215 0.10402 0.10479 0.10848 Eigenvalues --- 0.10938 0.11087 0.11520 0.12168 0.12262 Eigenvalues --- 0.12876 0.13970 0.14583 0.15499 0.15827 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17540 Eigenvalues --- 0.18896 0.19123 0.19656 0.20285 0.20652 Eigenvalues --- 0.21104 0.21341 0.22564 0.22780 0.24477 Eigenvalues --- 0.24553 0.24881 0.24945 0.25417 0.25434 Eigenvalues --- 0.25941 0.26058 0.26107 0.26438 0.26937 Eigenvalues --- 0.27308 0.27337 0.27849 0.28113 0.28593 Eigenvalues --- 0.28808 0.28907 0.29465 0.29764 0.29972 Eigenvalues --- 0.31410 0.33308 0.33640 0.33676 0.33750 Eigenvalues --- 0.33764 0.33955 0.33966 0.33996 0.34041 Eigenvalues --- 0.34042 0.34073 0.34089 0.34096 0.34102 Eigenvalues --- 0.34130 0.34159 0.34170 0.34176 0.34199 Eigenvalues --- 0.34221 0.34340 0.34349 0.34353 0.34401 Eigenvalues --- 0.34735 0.34812 0.34832 0.34988 0.35019 Eigenvalues --- 0.35129 0.53855 0.87542 RFO step: Lambda=-1.91948930D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04802873 RMS(Int)= 0.00090306 Iteration 2 RMS(Cart)= 0.00178460 RMS(Int)= 0.00032881 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00032881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96321 -0.00572 0.00000 -0.02022 -0.02008 2.94314 R2 3.04301 -0.00198 0.00000 -0.01904 -0.01879 3.02422 R3 2.08513 -0.00268 0.00000 -0.00762 -0.00762 2.07752 R4 2.96057 -0.01089 0.00000 -0.04032 -0.04048 2.92009 R5 2.91233 -0.00034 0.00000 0.00013 0.00001 2.91234 R6 3.52666 0.00809 0.00000 0.03069 0.03086 3.55751 R7 3.49012 0.01082 0.00000 0.04120 0.04136 3.53148 R8 2.88353 0.01159 0.00000 0.04073 0.04065 2.92419 R9 2.07942 -0.00254 0.00000 -0.00713 -0.00713 2.07229 R10 2.07730 -0.00404 0.00000 -0.01131 -0.01131 2.06598 R11 2.87426 0.00691 0.00000 0.02335 0.02337 2.89763 R12 2.07387 -0.00122 0.00000 -0.00340 -0.00340 2.07047 R13 2.07337 -0.00073 0.00000 -0.00203 -0.00203 2.07134 R14 2.94864 -0.00030 0.00000 -0.00462 -0.00468 2.94395 R15 2.07168 -0.00151 0.00000 -0.00420 -0.00420 2.06747 R16 2.07755 -0.00135 0.00000 -0.00378 -0.00378 2.07376 R17 2.91892 -0.00164 0.00000 -0.00545 -0.00545 2.91348 R18 2.95656 -0.00191 0.00000 -0.00953 -0.00927 2.94729 R19 2.06108 0.00061 0.00000 0.00165 0.00165 2.06273 R20 2.06958 0.00059 0.00000 0.00163 0.00163 2.07121 R21 2.84163 -0.00142 0.00000 -0.00192 -0.00211 2.83952 R22 3.41553 0.00826 0.00000 0.03144 0.03133 3.44686 R23 2.85495 0.00614 0.00000 0.02050 0.02035 2.87530 R24 2.07033 -0.00100 0.00000 -0.00278 -0.00278 2.06755 R25 2.06738 0.00052 0.00000 0.00142 0.00142 2.06880 R26 2.07111 -0.00116 0.00000 -0.00322 -0.00322 2.06789 R27 2.06996 -0.00095 0.00000 -0.00263 -0.00263 2.06733 R28 2.05981 0.00220 0.00000 0.00598 0.00598 2.06579 R29 2.34087 -0.02527 0.00000 -0.02825 -0.02825 2.31262 R30 2.93149 -0.00351 0.00000 -0.01567 -0.01546 2.91603 R31 3.41566 0.00894 0.00000 0.03501 0.03491 3.45057 R32 2.07043 -0.00110 0.00000 -0.00306 -0.00306 2.06737 R33 2.06760 0.00050 0.00000 0.00138 0.00138 2.06898 R34 2.87557 0.00254 0.00000 0.00860 0.00846 2.88404 R35 2.95727 0.00011 0.00000 0.00116 0.00122 2.95850 R36 2.90406 -0.00322 0.00000 -0.01049 -0.01049 2.89357 R37 2.92470 0.00027 0.00000 0.00092 0.00092 2.92563 R38 2.97245 -0.00815 0.00000 -0.02895 -0.02875 2.94370 R39 2.07881 -0.00164 0.00000 -0.00460 -0.00460 2.07420 R40 2.05694 0.00046 0.00000 0.00125 0.00125 2.05819 R41 2.54168 -0.00567 0.00000 -0.00810 -0.00837 2.53331 R42 2.05643 0.00076 0.00000 0.00207 0.00207 2.05850 R43 2.87835 -0.00198 0.00000 -0.00976 -0.00989 2.86846 R44 2.05948 -0.00021 0.00000 -0.00057 -0.00057 2.05891 R45 2.07063 0.00092 0.00000 0.00254 0.00254 2.07317 R46 2.89951 0.01134 0.00000 0.04037 0.04026 2.93977 R47 2.06745 -0.00240 0.00000 -0.00661 -0.00661 2.06084 R48 2.07261 -0.00124 0.00000 -0.00345 -0.00345 2.06917 R49 2.91096 0.00110 0.00000 0.00965 0.00972 2.92068 R50 2.07406 0.00003 0.00000 0.00008 0.00008 2.07414 R51 2.05465 0.00247 0.00000 0.00666 0.00666 2.06131 R52 2.07180 -0.00094 0.00000 -0.00262 -0.00262 2.06918 R53 2.07207 -0.00075 0.00000 -0.00209 -0.00209 2.06998 R54 2.07159 0.00023 0.00000 0.00064 0.00064 2.07223 R55 2.07259 -0.00153 0.00000 -0.00426 -0.00426 2.06833 R56 2.06659 -0.00066 0.00000 -0.00181 -0.00181 2.06478 A1 1.98881 0.00387 0.00000 0.00743 0.00677 1.99558 A2 1.80840 -0.00075 0.00000 -0.00243 -0.00225 1.80615 A3 1.97349 -0.00411 0.00000 -0.00996 -0.01052 1.96297 A4 1.81604 -0.00061 0.00000 0.00166 0.00168 1.81772 A5 2.04020 -0.00112 0.00000 -0.02367 -0.02305 2.01715 A6 1.80035 0.00308 0.00000 0.03524 0.03534 1.83569 A7 1.92029 0.00047 0.00000 -0.00891 -0.00888 1.91141 A8 1.92459 -0.00367 0.00000 -0.02878 -0.02875 1.89585 A9 1.99186 -0.00141 0.00000 -0.01308 -0.01307 1.97878 A10 1.83038 0.00308 0.00000 0.04062 0.04053 1.87091 A11 1.91803 0.00010 0.00000 0.00622 0.00581 1.92385 A12 1.87123 0.00183 0.00000 0.00881 0.00829 1.87951 A13 2.01553 -0.00127 0.00000 -0.01552 -0.01573 1.99979 A14 1.90186 -0.00348 0.00000 -0.03253 -0.03235 1.86950 A15 1.94726 -0.00459 0.00000 -0.04187 -0.04155 1.90571 A16 1.85741 0.00452 0.00000 0.05286 0.05256 1.90996 A17 1.89675 0.00449 0.00000 0.03034 0.02953 1.92628 A18 1.83428 0.00090 0.00000 0.01348 0.01121 1.84550 A19 2.00269 -0.00383 0.00000 -0.02314 -0.02355 1.97913 A20 1.90816 0.00280 0.00000 0.01683 0.01689 1.92505 A21 1.90052 0.00061 0.00000 0.00463 0.00461 1.90513 A22 1.89407 -0.00018 0.00000 -0.01009 -0.01002 1.88406 A23 1.91455 0.00132 0.00000 0.01023 0.01053 1.92508 A24 1.83656 -0.00044 0.00000 0.00386 0.00373 1.84029 A25 2.02058 0.00078 0.00000 -0.00852 -0.00865 2.01194 A26 1.87847 0.00440 0.00000 0.03749 0.03738 1.91585 A27 1.89588 0.00004 0.00000 0.00852 0.00808 1.90396 A28 1.93093 -0.00453 0.00000 -0.03188 -0.03185 1.89908 A29 1.91644 -0.00237 0.00000 -0.02539 -0.02527 1.89117 A30 1.80921 0.00196 0.00000 0.02496 0.02408 1.83329 A31 1.96073 -0.00174 0.00000 -0.01312 -0.01364 1.94709 A32 1.88375 -0.00109 0.00000 -0.00256 -0.00262 1.88113 A33 1.98797 0.00244 0.00000 -0.00718 -0.00678 1.98119 A34 1.84389 0.00466 0.00000 0.03958 0.03986 1.88375 A35 1.80710 -0.00211 0.00000 -0.00568 -0.00582 1.80127 A36 1.97574 -0.00204 0.00000 -0.00786 -0.00826 1.96748 A37 1.91926 0.00356 0.00000 0.00931 0.00881 1.92807 A38 1.92991 -0.00797 0.00000 -0.05502 -0.05416 1.87575 A39 1.94638 -0.00506 0.00000 -0.04133 -0.04084 1.90554 A40 1.84668 0.00081 0.00000 0.01770 0.01708 1.86376 A41 1.96277 -0.00129 0.00000 -0.00994 -0.01087 1.95191 A42 1.85535 0.01014 0.00000 0.08270 0.08184 1.93719 A43 1.69849 -0.00134 0.00000 -0.00687 -0.00655 1.69194 A44 1.86732 0.00069 0.00000 0.00618 0.00603 1.87335 A45 1.91104 0.00127 0.00000 0.01178 0.01184 1.92288 A46 1.91577 -0.00222 0.00000 -0.02244 -0.02233 1.89344 A47 1.95185 -0.00234 0.00000 -0.01785 -0.01774 1.93411 A48 1.93693 0.00149 0.00000 0.01187 0.01189 1.94882 A49 1.88101 0.00105 0.00000 0.00992 0.00998 1.89100 A50 1.94612 -0.00434 0.00000 -0.02584 -0.02590 1.92022 A51 1.95453 -0.00067 0.00000 -0.00405 -0.00413 1.95040 A52 1.94909 0.00094 0.00000 0.00721 0.00723 1.95632 A53 1.86543 0.00213 0.00000 0.00821 0.00806 1.87349 A54 1.85523 0.00190 0.00000 0.01125 0.01130 1.86653 A55 1.88841 0.00031 0.00000 0.00469 0.00469 1.89310 A56 2.06863 -0.00347 0.00000 -0.01861 -0.01917 2.04946 A57 2.14021 0.00230 0.00000 0.01311 0.01120 2.15142 A58 2.07036 0.00094 0.00000 -0.00157 -0.00223 2.06813 A59 1.87583 0.00138 0.00000 0.00566 0.00557 1.88140 A60 1.95085 -0.00340 0.00000 -0.01921 -0.01914 1.93171 A61 1.93565 0.00224 0.00000 0.01355 0.01360 1.94925 A62 1.90961 0.00105 0.00000 0.01093 0.01096 1.92058 A63 1.91314 -0.00247 0.00000 -0.02170 -0.02162 1.89152 A64 1.87875 0.00113 0.00000 0.01029 0.01036 1.88911 A65 1.71279 -0.00208 0.00000 -0.00840 -0.00805 1.70475 A66 1.66016 0.00175 0.00000 0.00447 0.00479 1.66495 A67 2.07633 -0.00570 0.00000 -0.04409 -0.04408 2.03225 A68 1.94142 0.00300 0.00000 0.03145 0.03158 1.97300 A69 1.96926 0.00172 0.00000 0.01565 0.01560 1.98486 A70 1.97255 -0.00477 0.00000 -0.03539 -0.03533 1.93723 A71 1.84549 0.00328 0.00000 0.02255 0.02285 1.86835 A72 2.07842 -0.00022 0.00000 -0.02151 -0.02025 2.05817 A73 1.81529 0.00121 0.00000 0.00841 0.00784 1.82313 A74 1.94613 -0.00081 0.00000 -0.00086 -0.00156 1.94456 A75 1.86841 -0.00242 0.00000 -0.01578 -0.01630 1.85211 A76 1.91553 0.00035 0.00000 0.00578 0.00537 1.92089 A77 1.81698 0.00220 0.00000 0.03080 0.03098 1.84796 A78 2.18053 0.00415 0.00000 0.02833 0.02727 2.20780 A79 1.99336 0.00034 0.00000 0.00127 0.00158 1.99495 A80 2.08922 -0.00414 0.00000 -0.02358 -0.02333 2.06589 A81 2.13286 0.00353 0.00000 0.01725 0.01794 2.15080 A82 1.87351 -0.00132 0.00000 -0.00869 -0.00910 1.86441 A83 2.21214 -0.00179 0.00000 0.00022 -0.00035 2.21179 A84 2.00841 -0.00453 0.00000 -0.04119 -0.04116 1.96725 A85 1.92066 -0.00005 0.00000 0.00107 0.00087 1.92153 A86 1.80457 0.00154 0.00000 0.00255 0.00264 1.80721 A87 1.86310 0.00021 0.00000 0.00266 0.00215 1.86525 A88 1.93996 0.00251 0.00000 0.01816 0.01799 1.95795 A89 1.92773 0.00043 0.00000 0.01867 0.01846 1.94619 A90 1.97046 -0.00029 0.00000 -0.01093 -0.01130 1.95916 A91 1.91867 0.00375 0.00000 0.02923 0.02912 1.94778 A92 1.82301 -0.00348 0.00000 -0.01034 -0.01020 1.81281 A93 1.84582 0.00065 0.00000 0.01830 0.01827 1.86409 A94 1.97689 0.00052 0.00000 -0.01430 -0.01467 1.96222 A95 1.93053 -0.00100 0.00000 -0.01127 -0.01121 1.91932 A96 2.01590 -0.00570 0.00000 -0.04094 -0.04103 1.97488 A97 1.79426 0.00131 0.00000 -0.00332 -0.00368 1.79058 A98 1.91569 0.00226 0.00000 0.02128 0.02112 1.93681 A99 1.94733 0.00145 0.00000 0.00103 0.00070 1.94803 A100 1.87354 0.00022 0.00000 -0.00087 -0.00094 1.87259 A101 1.91589 0.00074 0.00000 0.02638 0.02620 1.94209 A102 1.98577 -0.00145 0.00000 -0.00688 -0.00691 1.97887 A103 1.92943 -0.00268 0.00000 -0.01612 -0.01617 1.91325 A104 1.93717 0.00008 0.00000 0.00037 0.00036 1.93753 A105 1.86590 0.00233 0.00000 0.01319 0.01314 1.87904 A106 1.86287 0.00107 0.00000 0.00808 0.00809 1.87095 A107 1.87766 0.00097 0.00000 0.00302 0.00298 1.88064 A108 1.92961 0.00130 0.00000 0.00792 0.00794 1.93755 A109 1.93016 -0.00329 0.00000 -0.01991 -0.01997 1.91019 A110 1.99350 -0.00198 0.00000 -0.01012 -0.01017 1.98333 A111 1.88102 0.00074 0.00000 0.00237 0.00240 1.88341 A112 1.86817 0.00076 0.00000 0.00699 0.00702 1.87519 A113 1.85631 0.00276 0.00000 0.01425 0.01412 1.87043 D1 0.83119 0.00116 0.00000 0.01634 0.01613 0.84732 D2 2.84187 0.00304 0.00000 0.04381 0.04348 2.88536 D3 -1.33409 0.00171 0.00000 0.02483 0.02484 -1.30924 D4 -1.13040 0.00059 0.00000 0.01249 0.01243 -1.11796 D5 0.88029 0.00247 0.00000 0.03996 0.03979 0.92008 D6 2.98751 0.00114 0.00000 0.02098 0.02115 3.00866 D7 -3.06693 -0.00086 0.00000 -0.02306 -0.02304 -3.08996 D8 -1.05624 0.00103 0.00000 0.00441 0.00431 -1.05193 D9 1.05098 -0.00030 0.00000 -0.01458 -0.01432 1.03666 D10 0.00360 0.00182 0.00000 0.03336 0.03332 0.03692 D11 -2.02221 -0.00221 0.00000 -0.00593 -0.00589 -2.02810 D12 2.05125 -0.00045 0.00000 0.01171 0.01183 2.06308 D13 1.96059 0.00233 0.00000 0.03479 0.03471 1.99530 D14 -0.06522 -0.00171 0.00000 -0.00449 -0.00451 -0.06973 D15 -2.27495 0.00006 0.00000 0.01315 0.01321 -2.26173 D16 -2.35122 0.00515 0.00000 0.06744 0.06752 -2.28370 D17 1.90616 0.00111 0.00000 0.02815 0.02831 1.93446 D18 -0.30357 0.00288 0.00000 0.04579 0.04603 -0.25754 D19 -1.07404 -0.00060 0.00000 0.00853 0.00854 -1.06550 D20 0.95897 -0.00219 0.00000 0.00313 0.00267 0.96164 D21 3.01944 0.00210 0.00000 0.04455 0.04485 3.06429 D22 1.28742 -0.00045 0.00000 -0.01763 -0.01736 1.27005 D23 -2.96275 -0.00204 0.00000 -0.02304 -0.02324 -2.98600 D24 -0.90228 0.00225 0.00000 0.01838 0.01894 -0.88334 D25 -3.01554 0.00029 0.00000 -0.00380 -0.00371 -3.01924 D26 -0.98252 -0.00130 0.00000 -0.00920 -0.00958 -0.99211 D27 1.07795 0.00300 0.00000 0.03222 0.03260 1.11055 D28 -0.96622 -0.00067 0.00000 -0.03852 -0.03838 -1.00460 D29 1.12235 0.00174 0.00000 -0.00474 -0.00502 1.11732 D30 3.13987 -0.00188 0.00000 -0.03184 -0.03183 3.10804 D31 -3.03577 0.00169 0.00000 -0.02293 -0.02254 -3.05831 D32 -0.94720 0.00410 0.00000 0.01085 0.01082 -0.93638 D33 1.07033 0.00048 0.00000 -0.01625 -0.01599 1.05434 D34 1.24126 -0.00208 0.00000 -0.05725 -0.05730 1.18397 D35 -2.95335 0.00033 0.00000 -0.02347 -0.02394 -2.97730 D36 -0.93583 -0.00329 0.00000 -0.05057 -0.05075 -0.98658 D37 2.43246 -0.00160 0.00000 -0.02513 -0.02488 2.40758 D38 -1.78409 -0.00115 0.00000 -0.02718 -0.02768 -1.81177 D39 0.25446 0.00127 0.00000 0.00347 0.00362 0.25808 D40 -1.96290 0.00234 0.00000 0.03037 0.03031 -1.93259 D41 2.15380 0.00269 0.00000 0.04695 0.04706 2.20086 D42 0.17378 -0.00193 0.00000 -0.00843 -0.00849 0.16530 D43 0.20632 0.00123 0.00000 0.02080 0.02054 0.22686 D44 -1.92587 0.00201 0.00000 0.03741 0.03740 -1.88847 D45 2.35943 0.00070 0.00000 0.02131 0.02113 2.38055 D46 -1.90647 0.00315 0.00000 0.03328 0.03369 -1.87277 D47 2.24453 0.00394 0.00000 0.04990 0.05056 2.29508 D48 0.24664 0.00263 0.00000 0.03380 0.03428 0.28092 D49 2.40938 -0.00217 0.00000 -0.02212 -0.02292 2.38646 D50 0.27718 -0.00139 0.00000 -0.00551 -0.00606 0.27113 D51 -1.72070 -0.00270 0.00000 -0.02161 -0.02234 -1.74304 D52 0.69136 0.00005 0.00000 0.02470 0.02433 0.71569 D53 -1.47868 0.00194 0.00000 0.04284 0.04288 -1.43579 D54 2.85622 -0.00249 0.00000 -0.00842 -0.00885 2.84736 D55 2.83117 0.00090 0.00000 0.02288 0.02273 2.85390 D56 0.66113 0.00280 0.00000 0.04102 0.04128 0.70242 D57 -1.28716 -0.00164 0.00000 -0.01024 -0.01046 -1.29761 D58 -1.45422 0.00099 0.00000 0.02738 0.02721 -1.42701 D59 2.65892 0.00288 0.00000 0.04552 0.04576 2.70468 D60 0.71063 -0.00156 0.00000 -0.00574 -0.00598 0.70466 D61 -0.78509 -0.00266 0.00000 -0.05841 -0.05809 -0.84318 D62 1.26458 -0.00205 0.00000 -0.04434 -0.04431 1.22027 D63 -2.93770 -0.00329 0.00000 -0.03865 -0.03883 -2.97653 D64 1.35750 0.00016 0.00000 -0.04049 -0.04034 1.31716 D65 -2.87602 0.00076 0.00000 -0.02642 -0.02655 -2.90257 D66 -0.79511 -0.00048 0.00000 -0.02073 -0.02108 -0.81619 D67 -2.93921 -0.00137 0.00000 -0.04271 -0.04249 -2.98170 D68 -0.88954 -0.00076 0.00000 -0.02864 -0.02870 -0.91825 D69 1.19136 -0.00200 0.00000 -0.02296 -0.02323 1.16813 D70 1.05318 -0.00010 0.00000 0.00774 0.00748 1.06066 D71 -3.14060 -0.00083 0.00000 -0.00237 -0.00253 3.14005 D72 -1.01958 -0.00023 0.00000 0.00598 0.00579 -1.01379 D73 -1.04762 -0.00002 0.00000 0.00306 0.00302 -1.04460 D74 1.04178 -0.00075 0.00000 -0.00705 -0.00699 1.03479 D75 -3.12038 -0.00016 0.00000 0.00130 0.00132 -3.11906 D76 -3.01316 0.00076 0.00000 -0.00939 -0.00925 -3.02241 D77 -0.92376 0.00003 0.00000 -0.01949 -0.01926 -0.94302 D78 1.19727 0.00063 0.00000 -0.01115 -0.01095 1.18632 D79 -1.16715 0.00079 0.00000 -0.00109 -0.00078 -1.16793 D80 2.07150 0.00356 0.00000 0.08519 0.08530 2.15681 D81 0.96743 -0.00140 0.00000 -0.02514 -0.02503 0.94240 D82 -2.07710 0.00138 0.00000 0.06114 0.06105 -2.01605 D83 2.95526 0.00196 0.00000 0.01468 0.01482 2.97007 D84 -0.08928 0.00474 0.00000 0.10096 0.10090 0.01162 D85 1.99050 0.00336 0.00000 0.03736 0.03832 2.02882 D86 -0.93535 0.00211 0.00000 0.00874 0.00941 -0.92593 D87 -0.17487 0.00350 0.00000 0.06422 0.06451 -0.11036 D88 -3.10071 0.00225 0.00000 0.03560 0.03560 -3.06511 D89 -2.18794 -0.00284 0.00000 -0.00115 -0.00184 -2.18979 D90 1.16940 -0.00409 0.00000 -0.02976 -0.03075 1.13864 D91 -0.70500 -0.00030 0.00000 0.00124 0.00109 -0.70391 D92 1.41345 -0.00198 0.00000 -0.00982 -0.00988 1.40358 D93 -2.80816 -0.00125 0.00000 -0.00403 -0.00410 -2.81226 D94 0.90281 0.00023 0.00000 -0.00216 -0.00225 0.90056 D95 -1.19275 0.00007 0.00000 -0.00782 -0.00785 -1.20061 D96 2.99375 -0.00062 0.00000 -0.01721 -0.01724 2.97651 D97 -1.18964 -0.00041 0.00000 -0.01013 -0.01017 -1.19981 D98 2.99798 -0.00057 0.00000 -0.01578 -0.01578 2.98221 D99 0.90130 -0.00126 0.00000 -0.02517 -0.02516 0.87614 D100 2.99243 -0.00119 0.00000 -0.01881 -0.01887 2.97355 D101 0.89687 -0.00134 0.00000 -0.02447 -0.02448 0.87239 D102 -1.19982 -0.00203 0.00000 -0.03386 -0.03386 -1.23368 D103 -2.15957 -0.00292 0.00000 -0.08652 -0.08702 -2.24659 D104 2.04691 -0.00061 0.00000 -0.05993 -0.06038 1.98654 D105 0.09898 -0.00345 0.00000 -0.09955 -0.09983 -0.00085 D106 1.07918 0.00009 0.00000 0.00075 0.00081 1.07999 D107 -0.99753 0.00240 0.00000 0.02734 0.02746 -0.97007 D108 -2.94546 -0.00043 0.00000 -0.01229 -0.01200 -2.95746 D109 -0.65647 0.00166 0.00000 0.00979 0.00971 -0.64676 D110 1.46507 -0.00101 0.00000 -0.00365 -0.00367 1.46140 D111 -2.76169 -0.00046 0.00000 0.00253 0.00250 -2.75919 D112 1.97187 -0.00006 0.00000 0.00228 0.00218 1.97405 D113 -0.81410 -0.00061 0.00000 -0.02005 -0.02014 -0.83424 D114 -0.11659 -0.00097 0.00000 -0.00140 -0.00178 -0.11837 D115 -2.90255 -0.00152 0.00000 -0.02372 -0.02410 -2.92666 D116 -2.26700 -0.00363 0.00000 -0.02557 -0.02545 -2.29245 D117 1.23022 -0.00418 0.00000 -0.04789 -0.04777 1.18245 D118 -1.26370 0.00173 0.00000 0.03745 0.03692 -1.22678 D119 0.86120 0.00125 0.00000 0.01338 0.01336 0.87456 D120 2.89906 0.00375 0.00000 0.05122 0.05124 2.95030 D121 0.90785 -0.00316 0.00000 -0.00471 -0.00522 0.90263 D122 3.03276 -0.00365 0.00000 -0.02879 -0.02878 3.00398 D123 -1.21257 -0.00115 0.00000 0.00906 0.00910 -1.20347 D124 3.00067 -0.00110 0.00000 0.01042 0.00988 3.01055 D125 -1.15761 -0.00158 0.00000 -0.01366 -0.01368 -1.17129 D126 0.88024 0.00092 0.00000 0.02419 0.02421 0.90445 D127 0.90322 -0.00079 0.00000 -0.00998 -0.00983 0.89340 D128 3.00287 -0.00074 0.00000 -0.00944 -0.00926 2.99361 D129 -1.19817 -0.00122 0.00000 -0.01591 -0.01573 -1.21390 D130 -1.01842 -0.00066 0.00000 0.00120 0.00130 -1.01712 D131 1.08122 -0.00061 0.00000 0.00174 0.00187 1.08309 D132 -3.11982 -0.00109 0.00000 -0.00473 -0.00460 -3.12442 D133 3.10025 0.00195 0.00000 0.01999 0.01969 3.11994 D134 -1.08328 0.00200 0.00000 0.02054 0.02025 -1.06303 D135 0.99886 0.00152 0.00000 0.01407 0.01379 1.01264 D136 -2.93103 -0.00166 0.00000 -0.01245 -0.01200 -2.94303 D137 1.27022 -0.00131 0.00000 -0.00772 -0.00723 1.26298 D138 -0.82290 -0.00110 0.00000 -0.00455 -0.00414 -0.82704 D139 -1.08774 -0.00039 0.00000 -0.00825 -0.00830 -1.09605 D140 3.11350 -0.00005 0.00000 -0.00353 -0.00354 3.10996 D141 1.02039 0.00017 0.00000 -0.00035 -0.00044 1.01994 D142 1.07470 0.00108 0.00000 0.00505 0.00465 1.07935 D143 -1.00725 0.00142 0.00000 0.00978 0.00942 -0.99783 D144 -3.10036 0.00164 0.00000 0.01295 0.01251 -3.08785 D145 1.33250 -0.00110 0.00000 -0.04421 -0.04438 1.28812 D146 -0.70802 0.00004 0.00000 -0.01258 -0.01303 -0.72105 D147 -2.80774 -0.00187 0.00000 -0.04502 -0.04516 -2.85289 D148 -2.90152 -0.00156 0.00000 -0.05924 -0.05902 -2.96054 D149 1.34115 -0.00042 0.00000 -0.02761 -0.02767 1.31347 D150 -0.75857 -0.00233 0.00000 -0.06005 -0.05980 -0.81837 D151 -0.93987 -0.00007 0.00000 -0.02869 -0.02881 -0.96868 D152 -2.98039 0.00107 0.00000 0.00295 0.00254 -2.97785 D153 1.20308 -0.00084 0.00000 -0.02949 -0.02959 1.17349 D154 -2.55730 -0.00315 0.00000 -0.05987 -0.05989 -2.61719 D155 0.15661 -0.00204 0.00000 -0.03378 -0.03363 0.12298 D156 0.35757 -0.00125 0.00000 -0.02651 -0.02678 0.33080 D157 3.07148 -0.00015 0.00000 -0.00043 -0.00051 3.07097 D158 2.57804 0.00206 0.00000 0.01784 0.01783 2.59587 D159 -1.59989 -0.00087 0.00000 -0.00674 -0.00663 -1.60652 D160 0.45931 0.00044 0.00000 0.01681 0.01673 0.47604 D161 -0.18704 0.00006 0.00000 -0.01015 -0.01023 -0.19727 D162 1.91821 -0.00287 0.00000 -0.03473 -0.03469 1.88352 D163 -2.30578 -0.00156 0.00000 -0.01118 -0.01133 -2.31711 D164 2.27033 -0.00325 0.00000 -0.04380 -0.04376 2.22657 D165 -1.95645 -0.00012 0.00000 -0.00816 -0.00815 -1.96459 D166 0.11516 -0.00137 0.00000 -0.01271 -0.01278 0.10238 D167 0.10608 -0.00014 0.00000 -0.00574 -0.00558 0.10050 D168 2.16248 0.00300 0.00000 0.02989 0.03004 2.19252 D169 -2.04909 0.00174 0.00000 0.02534 0.02541 -2.02369 D170 -1.95859 -0.00227 0.00000 -0.03248 -0.03249 -1.99108 D171 0.09782 0.00087 0.00000 0.00316 0.00313 0.10095 D172 2.16943 -0.00038 0.00000 -0.00139 -0.00150 2.16792 D173 -0.62696 0.00114 0.00000 0.00361 0.00377 -0.62320 D174 1.54384 -0.00412 0.00000 -0.04730 -0.04723 1.49661 D175 -2.66468 -0.00245 0.00000 -0.03060 -0.03055 -2.69523 D176 -2.77797 0.00357 0.00000 0.03264 0.03263 -2.74534 D177 -0.60717 -0.00169 0.00000 -0.01827 -0.01836 -0.62553 D178 1.46750 -0.00002 0.00000 -0.00158 -0.00168 1.46582 D179 1.43656 0.00309 0.00000 0.02661 0.02672 1.46328 D180 -2.67582 -0.00217 0.00000 -0.02430 -0.02428 -2.70010 D181 -0.60115 -0.00050 0.00000 -0.00761 -0.00760 -0.60876 Item Value Threshold Converged? Maximum Force 0.025272 0.000450 NO RMS Force 0.003029 0.000300 NO Maximum Displacement 0.243625 0.001800 NO RMS Displacement 0.048506 0.001200 NO Predicted change in Energy=-1.184862D-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 -0.876390 0.217795 -0.727068 2 6 0 -2.385023 0.168980 -0.343315 3 6 0 -3.019347 1.554909 -0.571248 4 6 0 -2.345273 2.707733 0.210487 5 6 0 -0.989710 2.322559 0.814868 6 6 0 -0.076086 1.453858 -0.100348 7 1 0 -0.893004 0.427738 -1.806082 8 6 0 -0.188132 -1.159238 -0.593403 9 16 0 -3.258975 -1.038925 -1.492743 10 6 0 -4.298343 -1.837494 -0.224289 11 1 0 -2.964143 1.762163 -1.646678 12 1 0 -4.085218 1.505844 -0.333016 13 1 0 -2.994909 3.044878 1.025808 14 1 0 -2.234062 3.574321 -0.451410 15 1 0 -1.142809 1.796465 1.761837 16 1 0 -0.443177 3.235994 1.081700 17 6 0 0.408995 2.339903 -1.265079 18 6 0 1.081034 1.026403 0.854025 19 6 0 -3.440010 -2.014510 1.019506 20 16 0 -2.685702 -0.398529 1.411637 21 6 0 3.653718 -0.507448 -0.646353 22 1 0 -5.173150 -1.217040 -0.007930 23 1 0 -4.646096 -2.799043 -0.615438 24 1 0 -2.658946 -2.760828 0.846883 25 1 0 -4.036090 -2.335111 1.880096 26 1 0 -0.448002 2.712599 -1.834376 27 8 0 0.772425 0.479266 1.904288 28 6 0 2.547720 1.462399 0.654312 29 1 0 0.966312 3.210606 -0.907203 30 1 0 -0.235813 -1.511253 0.438728 31 1 0 -0.759630 -1.872841 -1.197932 32 6 0 1.228588 -1.052577 -1.082652 33 6 0 2.339466 -1.225463 -0.352452 34 1 0 1.326968 -0.633316 -2.083222 35 1 0 1.041235 1.788119 -1.965664 36 6 0 2.415186 -1.709787 1.084138 37 1 0 1.441215 -1.733997 1.571851 38 1 0 2.813186 -2.731594 1.116949 39 6 0 3.385069 -0.697961 1.759129 40 1 0 2.961219 -0.260082 2.663512 41 1 0 4.326896 -1.174877 2.049718 42 6 0 3.644670 0.356405 0.659281 43 1 0 2.761599 2.107577 1.516156 44 1 0 2.658407 2.094375 -0.225801 45 1 0 4.610872 0.855870 0.806541 46 6 0 3.704992 0.321187 -1.932957 47 1 0 2.872773 1.019419 -2.031599 48 1 0 4.631954 0.903445 -1.958610 49 1 0 3.692003 -0.325182 -2.817210 50 6 0 4.872871 -1.461311 -0.671916 51 1 0 5.813224 -0.897329 -0.683648 52 1 0 4.836813 -2.074537 -1.577794 53 1 0 4.911843 -2.145321 0.179240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4404195 0.1610305 0.1499305 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 2543.2829079691 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 = 2543.2023100053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.35D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.009175 -0.002075 0.002216 Ang= -1.11 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= 26142912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2803 2098. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1997 1251. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.87971993 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 -0.002780215 -0.000257268 -0.002643216 2 6 0.001632486 -0.003640829 0.002909819 3 6 0.003887917 -0.001259121 0.000601800 4 6 0.001035919 -0.000745516 0.001132764 5 6 0.001989005 0.003204689 0.001632202 6 6 0.003090357 -0.002616455 0.001641042 7 1 0.000365357 0.000139638 0.000177350 8 6 -0.006171871 0.000238164 -0.001184191 9 16 0.000495143 -0.001089910 -0.000290899 10 6 0.003080043 0.002297505 -0.002651800 11 1 -0.001798529 0.000725635 0.000860066 12 1 -0.000592994 0.000300998 -0.000545895 13 1 -0.000772726 0.000283129 -0.000528272 14 1 -0.001065482 -0.000184330 -0.000870227 15 1 -0.001569735 -0.002144586 -0.001940749 16 1 -0.000258435 -0.000127131 0.000196008 17 6 0.000195399 -0.001163126 -0.000987367 18 6 0.000130875 0.001225186 0.001830662 19 6 -0.003279353 0.000933384 -0.003275966 20 16 0.002101916 0.002766159 0.000167233 21 6 -0.000979817 -0.001797902 -0.000475431 22 1 -0.000254220 0.000065903 0.000241031 23 1 -0.001287938 -0.001006092 0.000985126 24 1 0.000197361 -0.000252518 0.000189421 25 1 0.001318736 -0.000442027 0.001238559 26 1 0.000140796 0.000035911 -0.000124564 27 8 0.000336065 -0.000028872 -0.000792179 28 6 0.002380245 -0.001277223 0.003429050 29 1 0.000454406 -0.000164572 -0.000208364 30 1 0.000587076 -0.000069187 0.001671223 31 1 0.000269487 0.000570129 0.001126956 32 6 0.001797967 0.002071198 -0.000760341 33 6 0.000409175 -0.001674181 -0.000307304 34 1 -0.000003699 0.000110755 0.000517567 35 1 0.000654529 0.000642362 0.000059385 36 6 -0.002873621 0.001446789 -0.001806706 37 1 -0.000476036 -0.000309835 0.000462865 38 1 -0.000233717 -0.000275896 0.000285361 39 6 -0.001645747 0.004490743 0.001650019 40 1 0.000950410 -0.001416055 -0.000881731 41 1 0.000224337 -0.000877338 -0.000851135 42 6 -0.000594606 0.002735502 0.001090894 43 1 0.001072623 0.000629971 -0.001348653 44 1 -0.001362227 0.000384103 -0.000175429 45 1 0.000299299 -0.001665946 -0.000362675 46 6 0.000210878 -0.001037133 -0.000346963 47 1 -0.001052494 0.000658512 0.000282812 48 1 -0.000315080 -0.000487834 0.000080214 49 1 -0.000216743 0.000423503 0.000054889 50 6 -0.001055084 0.001059698 -0.000948851 51 1 0.001122092 -0.000461528 -0.000356635 52 1 -0.000452153 -0.000282909 0.000178174 53 1 0.000662625 -0.000684244 -0.000026947 ------------------------------------------------------------------- Cartesian Forces: Max 0.006171871 RMS 0.001462221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005271795 RMS 0.000860520 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.77D-03 DEPred=-1.18D-02 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 4.79D-01 DXNew= 5.0454D-01 1.4362D+00 Trust test= 8.24D-01 RLast= 4.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00260 0.00263 0.00280 Eigenvalues --- 0.00326 0.00373 0.00458 0.00532 0.00632 Eigenvalues --- 0.00900 0.00935 0.01235 0.01464 0.01624 Eigenvalues --- 0.01787 0.02008 0.02357 0.02697 0.02888 Eigenvalues --- 0.03246 0.03471 0.03541 0.03794 0.03984 Eigenvalues --- 0.04053 0.04193 0.04374 0.04543 0.04721 Eigenvalues --- 0.04738 0.04805 0.04895 0.04953 0.05001 Eigenvalues --- 0.05080 0.05162 0.05221 0.05229 0.05260 Eigenvalues --- 0.05430 0.05521 0.05557 0.05575 0.05583 Eigenvalues --- 0.05710 0.05878 0.05901 0.06096 0.06354 Eigenvalues --- 0.06453 0.06864 0.06914 0.07222 0.07530 Eigenvalues --- 0.08103 0.08355 0.08501 0.08541 0.08626 Eigenvalues --- 0.08789 0.08809 0.09191 0.09453 0.09898 Eigenvalues --- 0.10014 0.10273 0.10323 0.10453 0.10868 Eigenvalues --- 0.10939 0.11049 0.11493 0.12072 0.12279 Eigenvalues --- 0.12835 0.13695 0.14433 0.15540 0.15865 Eigenvalues --- 0.15923 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16130 0.17545 Eigenvalues --- 0.19044 0.19121 0.19559 0.20336 0.20627 Eigenvalues --- 0.20915 0.21344 0.22409 0.23020 0.24235 Eigenvalues --- 0.24516 0.24634 0.24723 0.25433 0.25444 Eigenvalues --- 0.25921 0.26064 0.26393 0.26950 0.27175 Eigenvalues --- 0.27254 0.27784 0.27896 0.28117 0.28539 Eigenvalues --- 0.28799 0.29003 0.29685 0.29826 0.30065 Eigenvalues --- 0.31370 0.33299 0.33621 0.33673 0.33750 Eigenvalues --- 0.33753 0.33957 0.33962 0.33995 0.34031 Eigenvalues --- 0.34048 0.34071 0.34086 0.34098 0.34113 Eigenvalues --- 0.34136 0.34159 0.34168 0.34175 0.34198 Eigenvalues --- 0.34259 0.34340 0.34345 0.34359 0.34408 Eigenvalues --- 0.34735 0.34824 0.34858 0.34995 0.35020 Eigenvalues --- 0.35208 0.53750 0.86907 RFO step: Lambda=-3.59953867D-03 EMin= 2.29929944D-03 Quartic linear search produced a step of 0.01746. Iteration 1 RMS(Cart)= 0.06401797 RMS(Int)= 0.00103176 Iteration 2 RMS(Cart)= 0.00183660 RMS(Int)= 0.00019199 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00019199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94314 0.00379 -0.00035 0.01267 0.01236 2.95550 R2 3.02422 0.00267 -0.00033 0.00869 0.00788 3.03210 R3 2.07752 -0.00019 -0.00013 -0.00153 -0.00166 2.07586 R4 2.92009 0.00527 -0.00071 0.01163 0.01080 2.93090 R5 2.91234 0.00079 0.00000 0.00453 0.00458 2.91692 R6 3.55751 0.00101 0.00054 0.00872 0.00927 3.56678 R7 3.53148 0.00338 0.00072 0.01901 0.01975 3.55123 R8 2.92419 -0.00095 0.00071 0.00153 0.00263 2.92682 R9 2.07229 -0.00047 -0.00012 -0.00226 -0.00239 2.06990 R10 2.06598 -0.00003 -0.00020 -0.00148 -0.00168 2.06430 R11 2.89763 -0.00005 0.00041 0.00092 0.00153 2.89916 R12 2.07047 -0.00045 -0.00006 -0.00172 -0.00178 2.06869 R13 2.07134 -0.00059 -0.00004 -0.00197 -0.00200 2.06934 R14 2.94395 0.00014 -0.00008 -0.00059 -0.00100 2.94296 R15 2.06747 -0.00160 -0.00007 -0.00518 -0.00525 2.06222 R16 2.07376 0.00013 -0.00007 -0.00009 -0.00015 2.07361 R17 2.91348 -0.00009 -0.00010 -0.00099 -0.00108 2.91239 R18 2.94729 0.00259 -0.00016 0.01111 0.01095 2.95824 R19 2.06273 -0.00013 0.00003 -0.00017 -0.00014 2.06259 R20 2.07121 -0.00128 0.00003 -0.00352 -0.00349 2.06772 R21 2.83952 -0.00104 -0.00004 -0.00501 -0.00501 2.83451 R22 3.44686 0.00194 0.00055 0.01239 0.01293 3.45979 R23 2.87530 0.00040 0.00036 0.00368 0.00401 2.87931 R24 2.06755 -0.00029 -0.00005 -0.00119 -0.00123 2.06632 R25 2.06880 -0.00029 0.00002 -0.00065 -0.00063 2.06818 R26 2.06789 0.00013 -0.00006 -0.00004 -0.00009 2.06780 R27 2.06733 -0.00012 -0.00005 -0.00068 -0.00073 2.06660 R28 2.06579 -0.00087 0.00010 -0.00174 -0.00163 2.06415 R29 2.31262 0.00025 -0.00049 -0.00325 -0.00374 2.30888 R30 2.91603 0.00151 -0.00027 0.00485 0.00450 2.92053 R31 3.45057 0.00223 0.00061 0.01256 0.01317 3.46374 R32 2.06737 -0.00022 -0.00005 -0.00101 -0.00106 2.06631 R33 2.06898 -0.00033 0.00002 -0.00079 -0.00076 2.06821 R34 2.88404 0.00033 0.00015 -0.00251 -0.00237 2.88167 R35 2.95850 0.00380 0.00002 0.01418 0.01425 2.97274 R36 2.89357 0.00031 -0.00018 -0.00022 -0.00040 2.89317 R37 2.92563 -0.00048 0.00002 -0.00158 -0.00156 2.92406 R38 2.94370 0.00420 -0.00050 0.01597 0.01555 2.95924 R39 2.07420 -0.00015 -0.00008 -0.00101 -0.00109 2.07312 R40 2.05819 -0.00054 0.00002 -0.00138 -0.00136 2.05683 R41 2.53331 0.00010 -0.00015 -0.00199 -0.00211 2.53120 R42 2.05850 -0.00004 0.00004 0.00016 0.00019 2.05869 R43 2.86846 0.00121 -0.00017 0.00076 0.00054 2.86900 R44 2.05891 -0.00073 -0.00001 -0.00215 -0.00216 2.05675 R45 2.07317 -0.00001 0.00004 0.00028 0.00032 2.07349 R46 2.93977 0.00033 0.00070 0.00971 0.01051 2.95029 R47 2.06084 -0.00037 -0.00012 -0.00189 -0.00200 2.05883 R48 2.06917 -0.00085 -0.00006 -0.00290 -0.00296 2.06621 R49 2.92068 0.00195 0.00017 0.01182 0.01209 2.93277 R50 2.07414 -0.00047 0.00000 -0.00135 -0.00135 2.07279 R51 2.06131 -0.00122 0.00012 -0.00263 -0.00251 2.05880 R52 2.06918 0.00025 -0.00005 0.00039 0.00035 2.06952 R53 2.06998 -0.00016 -0.00004 -0.00072 -0.00075 2.06922 R54 2.07223 -0.00061 0.00001 -0.00168 -0.00167 2.07055 R55 2.06833 0.00030 -0.00007 0.00036 0.00028 2.06861 R56 2.06478 -0.00080 -0.00003 -0.00253 -0.00256 2.06222 A1 1.99558 -0.00207 0.00012 -0.01137 -0.01221 1.98337 A2 1.80615 -0.00065 -0.00004 -0.01518 -0.01528 1.79087 A3 1.96297 0.00286 -0.00018 0.02883 0.02947 1.99244 A4 1.81772 0.00012 0.00003 -0.00589 -0.00581 1.81191 A5 2.01715 -0.00016 -0.00040 -0.00512 -0.00563 2.01152 A6 1.83569 -0.00029 0.00062 0.00532 0.00590 1.84159 A7 1.91141 0.00009 -0.00015 -0.00060 -0.00124 1.91017 A8 1.89585 0.00041 -0.00050 0.00248 0.00217 1.89802 A9 1.97878 0.00113 -0.00023 0.01000 0.00987 1.98865 A10 1.87091 -0.00035 0.00071 -0.00376 -0.00277 1.86814 A11 1.92385 -0.00046 0.00010 -0.00155 -0.00143 1.92242 A12 1.87951 -0.00091 0.00014 -0.00736 -0.00736 1.87215 A13 1.99979 0.00026 -0.00027 -0.00535 -0.00596 1.99383 A14 1.86950 -0.00063 -0.00056 -0.01300 -0.01356 1.85594 A15 1.90571 -0.00073 -0.00073 -0.00969 -0.01018 1.89554 A16 1.90996 0.00026 0.00092 0.00535 0.00617 1.91613 A17 1.92628 0.00024 0.00052 0.01138 0.01197 1.93825 A18 1.84550 0.00061 0.00020 0.01212 0.01206 1.85756 A19 1.97913 0.00052 -0.00041 -0.01200 -0.01283 1.96630 A20 1.92505 -0.00069 0.00029 0.00094 0.00159 1.92664 A21 1.90513 -0.00029 0.00008 -0.00301 -0.00309 1.90204 A22 1.88406 0.00016 -0.00017 0.00412 0.00395 1.88800 A23 1.92508 -0.00031 0.00018 0.00054 0.00088 1.92596 A24 1.84029 0.00061 0.00007 0.01120 0.01120 1.85149 A25 2.01194 -0.00052 -0.00015 -0.01339 -0.01475 1.99718 A26 1.91585 0.00087 0.00065 0.00724 0.00801 1.92386 A27 1.90396 -0.00015 0.00014 0.00598 0.00635 1.91031 A28 1.89908 -0.00081 -0.00056 -0.01580 -0.01623 1.88285 A29 1.89117 0.00004 -0.00044 0.00050 0.00070 1.89187 A30 1.83329 0.00068 0.00042 0.01843 0.01860 1.85189 A31 1.94709 0.00104 -0.00024 -0.00689 -0.00791 1.93918 A32 1.88113 -0.00033 -0.00005 -0.00009 0.00035 1.88148 A33 1.98119 -0.00108 -0.00012 -0.00954 -0.00990 1.97129 A34 1.88375 -0.00089 0.00070 0.00395 0.00466 1.88841 A35 1.80127 0.00012 -0.00010 -0.00153 -0.00117 1.80010 A36 1.96748 0.00119 -0.00014 0.01451 0.01423 1.98171 A37 1.92807 -0.00019 0.00015 -0.00040 -0.00026 1.92781 A38 1.87575 -0.00098 -0.00095 -0.00763 -0.00815 1.86760 A39 1.90554 0.00110 -0.00071 -0.01299 -0.01437 1.89116 A40 1.86376 0.00065 0.00030 0.01057 0.01072 1.87449 A41 1.95191 -0.00068 -0.00019 0.00023 0.00014 1.95205 A42 1.93719 0.00006 0.00143 0.01048 0.01199 1.94918 A43 1.69194 0.00085 -0.00011 0.00935 0.00920 1.70114 A44 1.87335 -0.00006 0.00011 0.00044 0.00051 1.87387 A45 1.92288 -0.00006 0.00021 0.00336 0.00357 1.92645 A46 1.89344 -0.00067 -0.00039 -0.01576 -0.01614 1.87730 A47 1.93411 -0.00002 -0.00031 0.00050 0.00017 1.93428 A48 1.94882 0.00028 0.00021 0.00174 0.00194 1.95075 A49 1.89100 0.00050 0.00017 0.00923 0.00940 1.90040 A50 1.92022 -0.00023 -0.00045 -0.00530 -0.00575 1.91447 A51 1.95040 0.00021 -0.00007 0.00088 0.00080 1.95120 A52 1.95632 -0.00031 0.00013 -0.00044 -0.00031 1.95601 A53 1.87349 -0.00011 0.00014 -0.00084 -0.00071 1.87278 A54 1.86653 0.00027 0.00020 0.00285 0.00305 1.86958 A55 1.89310 0.00020 0.00008 0.00299 0.00307 1.89617 A56 2.04946 -0.00126 -0.00033 -0.00911 -0.00978 2.03968 A57 2.15142 0.00085 0.00020 0.01463 0.01488 2.16630 A58 2.06813 0.00052 -0.00004 0.00021 -0.00014 2.06799 A59 1.88140 -0.00023 0.00010 -0.00139 -0.00137 1.88003 A60 1.93171 0.00040 -0.00033 0.00225 0.00193 1.93364 A61 1.94925 -0.00013 0.00024 0.00013 0.00032 1.94957 A62 1.92058 -0.00013 0.00019 0.00294 0.00314 1.92372 A63 1.89152 -0.00047 -0.00038 -0.01443 -0.01479 1.87673 A64 1.88911 0.00053 0.00018 0.01008 0.01025 1.89936 A65 1.70475 0.00018 -0.00014 0.00226 0.00210 1.70685 A66 1.66495 -0.00041 0.00008 -0.00475 -0.00481 1.66014 A67 2.03225 0.00048 -0.00077 -0.00060 -0.00127 2.03098 A68 1.97300 -0.00013 0.00055 -0.00152 -0.00097 1.97202 A69 1.98486 0.00045 0.00027 0.01185 0.01218 1.99704 A70 1.93723 0.00045 -0.00062 -0.00277 -0.00334 1.93389 A71 1.86835 -0.00071 0.00040 -0.00205 -0.00172 1.86663 A72 2.05817 0.00138 -0.00035 0.01009 0.00930 2.06747 A73 1.82313 -0.00140 0.00014 -0.01352 -0.01327 1.80986 A74 1.94456 0.00023 -0.00003 0.00195 0.00210 1.94666 A75 1.85211 0.00117 -0.00028 0.00420 0.00412 1.85623 A76 1.92089 -0.00194 0.00009 -0.01181 -0.01163 1.90926 A77 1.84796 0.00062 0.00054 0.00969 0.01020 1.85815 A78 2.20780 0.00148 0.00048 0.01577 0.01625 2.22404 A79 1.99495 -0.00060 0.00003 -0.00540 -0.00537 1.98958 A80 2.06589 -0.00086 -0.00041 -0.01129 -0.01174 2.05415 A81 2.15080 -0.00009 0.00031 0.00087 0.00129 2.15209 A82 1.86441 -0.00008 -0.00016 -0.00735 -0.00796 1.85645 A83 2.21179 0.00034 -0.00001 0.00963 0.00988 2.22167 A84 1.96725 -0.00024 -0.00072 -0.00961 -0.01019 1.95705 A85 1.92153 -0.00008 0.00002 0.00454 0.00468 1.92621 A86 1.80721 0.00042 0.00005 -0.00244 -0.00288 1.80433 A87 1.86525 0.00024 0.00004 0.00345 0.00343 1.86868 A88 1.95795 -0.00064 0.00031 -0.00269 -0.00234 1.95561 A89 1.94619 0.00030 0.00032 0.00680 0.00727 1.95345 A90 1.95916 -0.00023 -0.00020 -0.00471 -0.00484 1.95432 A91 1.94778 -0.00040 0.00051 -0.00348 -0.00289 1.94490 A92 1.81281 0.00002 -0.00018 0.00062 0.00013 1.81295 A93 1.86409 0.00075 0.00032 0.01421 0.01448 1.87857 A94 1.96222 -0.00025 -0.00026 -0.00375 -0.00394 1.95828 A95 1.91932 0.00006 -0.00020 -0.00378 -0.00388 1.91545 A96 1.97488 -0.00051 -0.00072 0.00265 0.00178 1.97666 A97 1.79058 -0.00073 -0.00006 -0.00169 -0.00195 1.78863 A98 1.93681 0.00029 0.00037 -0.00932 -0.00892 1.92789 A99 1.94803 0.00179 0.00001 0.01752 0.01757 1.96560 A100 1.87259 -0.00082 -0.00002 -0.01538 -0.01549 1.85710 A101 1.94209 0.00003 0.00046 0.00750 0.00807 1.95016 A102 1.97887 -0.00025 -0.00012 -0.00176 -0.00188 1.97699 A103 1.91325 0.00068 -0.00028 0.00231 0.00203 1.91528 A104 1.93753 -0.00062 0.00001 -0.00447 -0.00447 1.93306 A105 1.87904 -0.00010 0.00023 0.00230 0.00253 1.88156 A106 1.87095 0.00047 0.00014 0.00375 0.00389 1.87484 A107 1.88064 -0.00018 0.00005 -0.00198 -0.00193 1.87871 A108 1.93755 -0.00158 0.00014 -0.01027 -0.01015 1.92740 A109 1.91019 0.00081 -0.00035 0.00333 0.00299 1.91318 A110 1.98333 -0.00046 -0.00018 -0.00336 -0.00355 1.97978 A111 1.88341 0.00019 0.00004 -0.00002 0.00002 1.88344 A112 1.87519 0.00101 0.00012 0.00562 0.00571 1.88090 A113 1.87043 0.00012 0.00025 0.00535 0.00560 1.87603 D1 0.84732 -0.00083 0.00028 -0.03525 -0.03511 0.81221 D2 2.88536 -0.00096 0.00076 -0.03868 -0.03788 2.84747 D3 -1.30924 -0.00110 0.00043 -0.03991 -0.03938 -1.34862 D4 -1.11796 0.00034 0.00022 -0.01422 -0.01427 -1.13223 D5 0.92008 0.00021 0.00069 -0.01764 -0.01704 0.90303 D6 3.00866 0.00007 0.00037 -0.01887 -0.01854 2.99012 D7 -3.08996 -0.00021 -0.00040 -0.02462 -0.02540 -3.11536 D8 -1.05193 -0.00034 0.00008 -0.02805 -0.02817 -1.08010 D9 1.03666 -0.00049 -0.00025 -0.02928 -0.02967 1.00699 D10 0.03692 0.00126 0.00058 0.08112 0.08153 0.11845 D11 -2.02810 0.00195 -0.00010 0.08033 0.08019 -1.94791 D12 2.06308 0.00142 0.00021 0.06828 0.06845 2.13153 D13 1.99530 -0.00039 0.00061 0.05438 0.05475 2.05004 D14 -0.06973 0.00030 -0.00008 0.05359 0.05341 -0.01632 D15 -2.26173 -0.00023 0.00023 0.04155 0.04167 -2.22006 D16 -2.28370 -0.00074 0.00118 0.05450 0.05540 -2.22830 D17 1.93446 -0.00005 0.00049 0.05371 0.05406 1.98853 D18 -0.25754 -0.00059 0.00080 0.04166 0.04233 -0.21522 D19 -1.06550 0.00008 0.00015 -0.06391 -0.06347 -1.12897 D20 0.96164 0.00019 0.00005 -0.05586 -0.05547 0.90617 D21 3.06429 0.00031 0.00078 -0.05515 -0.05389 3.01040 D22 1.27005 -0.00019 -0.00030 -0.05586 -0.05639 1.21366 D23 -2.98600 -0.00007 -0.00041 -0.04781 -0.04839 -3.03438 D24 -0.88334 0.00005 0.00033 -0.04710 -0.04681 -0.93015 D25 -3.01924 -0.00031 -0.00006 -0.06224 -0.06257 -3.08181 D26 -0.99211 -0.00020 -0.00017 -0.05419 -0.05457 -1.04667 D27 1.11055 -0.00008 0.00057 -0.05349 -0.05299 1.05756 D28 -1.00460 -0.00073 -0.00067 -0.03203 -0.03246 -1.03706 D29 1.11732 -0.00068 -0.00009 -0.03811 -0.03810 1.07923 D30 3.10804 -0.00066 -0.00056 -0.03547 -0.03590 3.07214 D31 -3.05831 -0.00107 -0.00039 -0.03255 -0.03283 -3.09113 D32 -0.93638 -0.00102 0.00019 -0.03862 -0.03847 -0.97485 D33 1.05434 -0.00100 -0.00028 -0.03599 -0.03627 1.01807 D34 1.18397 0.00046 -0.00100 -0.02080 -0.02175 1.16221 D35 -2.97730 0.00050 -0.00042 -0.02688 -0.02739 -3.00469 D36 -0.98658 0.00053 -0.00089 -0.02424 -0.02519 -1.01177 D37 2.40758 0.00037 -0.00043 -0.01281 -0.01306 2.39452 D38 -1.81177 0.00050 -0.00048 -0.01426 -0.01489 -1.82665 D39 0.25808 -0.00070 0.00006 -0.02194 -0.02184 0.23624 D40 -1.93259 0.00013 0.00053 0.01656 0.01686 -1.91573 D41 2.20086 -0.00047 0.00082 0.01129 0.01239 2.21325 D42 0.16530 0.00072 -0.00015 0.02083 0.02063 0.18592 D43 0.22686 0.00044 0.00036 0.03360 0.03377 0.26063 D44 -1.88847 0.00038 0.00065 0.03592 0.03640 -1.85207 D45 2.38055 0.00019 0.00037 0.02364 0.02379 2.40434 D46 -1.87277 0.00088 0.00059 0.05007 0.05073 -1.82204 D47 2.29508 0.00082 0.00088 0.05239 0.05335 2.34844 D48 0.28092 0.00063 0.00060 0.04010 0.04074 0.32166 D49 2.38646 -0.00015 -0.00040 0.02575 0.02524 2.41170 D50 0.27113 -0.00021 -0.00011 0.02807 0.02786 0.29899 D51 -1.74304 -0.00039 -0.00039 0.01578 0.01525 -1.72778 D52 0.71569 0.00031 0.00042 0.01705 0.01695 0.73264 D53 -1.43579 0.00108 0.00075 0.04218 0.04284 -1.39295 D54 2.84736 -0.00012 -0.00015 0.01290 0.01236 2.85973 D55 2.85390 -0.00011 0.00040 0.01330 0.01335 2.86725 D56 0.70242 0.00065 0.00072 0.03842 0.03925 0.74166 D57 -1.29761 -0.00055 -0.00018 0.00915 0.00877 -1.28884 D58 -1.42701 0.00054 0.00047 0.02920 0.02940 -1.39762 D59 2.70468 0.00131 0.00080 0.05432 0.05529 2.75998 D60 0.70466 0.00011 -0.00010 0.02505 0.02482 0.72947 D61 -0.84318 -0.00097 -0.00101 -0.07901 -0.08016 -0.92334 D62 1.22027 -0.00132 -0.00077 -0.08065 -0.08144 1.13883 D63 -2.97653 -0.00030 -0.00068 -0.06302 -0.06357 -3.04010 D64 1.31716 -0.00084 -0.00070 -0.09171 -0.09262 1.22454 D65 -2.90257 -0.00120 -0.00046 -0.09336 -0.09390 -2.99647 D66 -0.81619 -0.00018 -0.00037 -0.07573 -0.07602 -0.89221 D67 -2.98170 -0.00044 -0.00074 -0.07790 -0.07879 -3.06049 D68 -0.91825 -0.00080 -0.00050 -0.07955 -0.08007 -0.99831 D69 1.16813 0.00023 -0.00041 -0.06192 -0.06219 1.10594 D70 1.06066 0.00036 0.00013 -0.02300 -0.02308 1.03758 D71 3.14005 0.00020 -0.00004 -0.02699 -0.02724 3.11281 D72 -1.01379 0.00038 0.00010 -0.02278 -0.02289 -1.03668 D73 -1.04460 -0.00018 0.00005 -0.01696 -0.01646 -1.06107 D74 1.03479 -0.00035 -0.00012 -0.02095 -0.02063 1.01416 D75 -3.11906 -0.00017 0.00002 -0.01674 -0.01628 -3.13534 D76 -3.02241 -0.00044 -0.00016 -0.02520 -0.02560 -3.04801 D77 -0.94302 -0.00060 -0.00034 -0.02919 -0.02976 -0.97278 D78 1.18632 -0.00042 -0.00019 -0.02499 -0.02541 1.16091 D79 -1.16793 -0.00020 -0.00001 0.02276 0.02300 -1.14493 D80 2.15681 -0.00091 0.00149 -0.01372 -0.01208 2.14473 D81 0.94240 0.00057 -0.00044 0.00832 0.00751 0.94991 D82 -2.01605 -0.00014 0.00107 -0.02817 -0.02756 -2.04362 D83 2.97007 0.00014 0.00026 0.01888 0.01910 2.98917 D84 0.01162 -0.00057 0.00176 -0.01761 -0.01598 -0.00436 D85 2.02882 0.00125 0.00067 0.05232 0.05264 2.08146 D86 -0.92593 0.00119 0.00016 0.05968 0.05968 -0.86626 D87 -0.11036 0.00117 0.00113 0.06173 0.06278 -0.04758 D88 -3.06511 0.00111 0.00062 0.06910 0.06981 -2.99530 D89 -2.18979 0.00077 -0.00003 0.04116 0.04080 -2.14899 D90 1.13864 0.00071 -0.00054 0.04853 0.04784 1.18648 D91 -0.70391 0.00003 0.00002 0.01360 0.01368 -0.69023 D92 1.40358 -0.00006 -0.00017 0.01643 0.01628 1.41986 D93 -2.81226 0.00011 -0.00007 0.02013 0.02005 -2.79221 D94 0.90056 0.00006 -0.00004 -0.00366 -0.00373 0.89683 D95 -1.20061 0.00013 -0.00014 -0.00772 -0.00786 -1.20847 D96 2.97651 -0.00073 -0.00030 -0.02215 -0.02248 2.95403 D97 -1.19981 0.00018 -0.00018 -0.00832 -0.00850 -1.20831 D98 2.98221 0.00025 -0.00028 -0.01237 -0.01263 2.96957 D99 0.87614 -0.00061 -0.00044 -0.02681 -0.02725 0.84889 D100 2.97355 -0.00064 -0.00033 -0.02161 -0.02195 2.95160 D101 0.87239 -0.00057 -0.00043 -0.02566 -0.02608 0.84630 D102 -1.23368 -0.00143 -0.00059 -0.04010 -0.04070 -1.27438 D103 -2.24659 0.00138 -0.00152 0.01979 0.01851 -2.22808 D104 1.98654 0.00014 -0.00105 0.01865 0.01782 2.00436 D105 -0.00085 0.00006 -0.00174 0.01379 0.01219 0.01134 D106 1.07999 0.00084 0.00001 -0.01617 -0.01618 1.06381 D107 -0.97007 -0.00041 0.00048 -0.01731 -0.01687 -0.98694 D108 -2.95746 -0.00048 -0.00021 -0.02216 -0.02250 -2.97996 D109 -0.64676 -0.00069 0.00017 -0.01315 -0.01298 -0.65974 D110 1.46140 -0.00042 -0.00006 -0.00953 -0.00961 1.45179 D111 -2.75919 -0.00013 0.00004 -0.00421 -0.00421 -2.76340 D112 1.97405 -0.00024 0.00004 -0.02281 -0.02283 1.95121 D113 -0.83424 -0.00081 -0.00035 -0.03361 -0.03391 -0.86815 D114 -0.11837 -0.00070 -0.00003 -0.03363 -0.03374 -0.15211 D115 -2.92666 -0.00127 -0.00042 -0.04443 -0.04481 -2.97147 D116 -2.29245 0.00001 -0.00044 -0.02886 -0.02936 -2.32182 D117 1.18245 -0.00056 -0.00083 -0.03965 -0.04044 1.14201 D118 -1.22678 -0.00107 0.00064 -0.01914 -0.01853 -1.24532 D119 0.87456 0.00036 0.00023 0.00219 0.00232 0.87689 D120 2.95030 0.00012 0.00089 0.00564 0.00650 2.95681 D121 0.90263 -0.00059 -0.00009 -0.01800 -0.01810 0.88453 D122 3.00398 0.00084 -0.00050 0.00333 0.00276 3.00674 D123 -1.20347 0.00061 0.00016 0.00678 0.00694 -1.19653 D124 3.01055 -0.00086 0.00017 -0.01433 -0.01417 2.99638 D125 -1.17129 0.00057 -0.00024 0.00700 0.00669 -1.16460 D126 0.90445 0.00033 0.00042 0.01046 0.01087 0.91532 D127 0.89340 0.00018 -0.00017 0.01360 0.01339 0.90678 D128 2.99361 0.00037 -0.00016 0.01700 0.01680 3.01041 D129 -1.21390 0.00020 -0.00027 0.01324 0.01293 -1.20097 D130 -1.01712 0.00010 0.00002 0.01200 0.01208 -1.00504 D131 1.08309 0.00029 0.00003 0.01541 0.01550 1.09859 D132 -3.12442 0.00011 -0.00008 0.01165 0.01163 -3.11279 D133 3.11994 -0.00025 0.00034 0.00930 0.00962 3.12956 D134 -1.06303 -0.00006 0.00035 0.01270 0.01304 -1.05000 D135 1.01264 -0.00023 0.00024 0.00894 0.00916 1.02181 D136 -2.94303 0.00013 -0.00021 0.00884 0.00871 -2.93432 D137 1.26298 0.00035 -0.00013 0.01308 0.01303 1.27601 D138 -0.82704 -0.00006 -0.00007 0.00611 0.00613 -0.82091 D139 -1.09605 -0.00019 -0.00014 0.00081 0.00059 -1.09545 D140 3.10996 0.00003 -0.00006 0.00505 0.00492 3.11488 D141 1.01994 -0.00038 -0.00001 -0.00192 -0.00198 1.01796 D142 1.07935 0.00017 0.00008 0.01242 0.01248 1.09183 D143 -0.99783 0.00039 0.00016 0.01666 0.01681 -0.98102 D144 -3.08785 -0.00002 0.00022 0.00970 0.00991 -3.07794 D145 1.28812 -0.00030 -0.00077 -0.00901 -0.00991 1.27821 D146 -0.72105 -0.00023 -0.00023 -0.02009 -0.02034 -0.74138 D147 -2.85289 -0.00083 -0.00079 -0.02998 -0.03078 -2.88367 D148 -2.96054 -0.00040 -0.00103 -0.01723 -0.01834 -2.97888 D149 1.31347 -0.00033 -0.00048 -0.02831 -0.02876 1.28471 D150 -0.81837 -0.00093 -0.00104 -0.03820 -0.03920 -0.85757 D151 -0.96868 0.00002 -0.00050 -0.00935 -0.00988 -0.97856 D152 -2.97785 0.00009 0.00004 -0.02044 -0.02031 -2.99816 D153 1.17349 -0.00051 -0.00052 -0.03033 -0.03075 1.14274 D154 -2.61719 0.00079 -0.00105 0.02152 0.02062 -2.59658 D155 0.12298 0.00137 -0.00059 0.03077 0.03015 0.15313 D156 0.33080 0.00088 -0.00047 0.01460 0.01410 0.34490 D157 3.07097 0.00146 -0.00001 0.02384 0.02364 3.09460 D158 2.59587 0.00049 0.00031 0.04066 0.04091 2.63678 D159 -1.60652 0.00058 -0.00012 0.04187 0.04176 -1.56476 D160 0.47604 0.00113 0.00029 0.05065 0.05092 0.52696 D161 -0.19727 0.00001 -0.00018 0.03174 0.03161 -0.16567 D162 1.88352 0.00010 -0.00061 0.03294 0.03246 1.91598 D163 -2.31711 0.00064 -0.00020 0.04172 0.04162 -2.27548 D164 2.22657 -0.00069 -0.00076 -0.05146 -0.05225 2.17432 D165 -1.96459 -0.00017 -0.00014 -0.03893 -0.03904 -2.00364 D166 0.10238 -0.00028 -0.00022 -0.04476 -0.04497 0.05741 D167 0.10050 -0.00032 -0.00010 -0.03690 -0.03697 0.06352 D168 2.19252 0.00020 0.00052 -0.02436 -0.02377 2.16875 D169 -2.02369 0.00009 0.00044 -0.03020 -0.02970 -2.05338 D170 -1.99108 -0.00040 -0.00057 -0.04421 -0.04484 -2.03591 D171 0.10095 0.00012 0.00005 -0.03167 -0.03163 0.06932 D172 2.16792 0.00001 -0.00003 -0.03750 -0.03756 2.13037 D173 -0.62320 0.00020 0.00007 0.02872 0.02880 -0.59440 D174 1.49661 0.00006 -0.00082 0.03969 0.03875 1.53536 D175 -2.69523 0.00026 -0.00053 0.03709 0.03659 -2.65864 D176 -2.74534 0.00060 0.00057 0.03607 0.03669 -2.70865 D177 -0.62553 0.00046 -0.00032 0.04703 0.04664 -0.57890 D178 1.46582 0.00065 -0.00003 0.04443 0.04448 1.51030 D179 1.46328 -0.00022 0.00047 0.02314 0.02361 1.48689 D180 -2.70010 -0.00036 -0.00042 0.03410 0.03356 -2.66654 D181 -0.60876 -0.00016 -0.00013 0.03150 0.03140 -0.57735 Item Value Threshold Converged? Maximum Force 0.005272 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.315751 0.001800 NO RMS Displacement 0.063965 0.001200 NO Predicted change in Energy=-2.239200D-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 -0.864775 0.174767 -0.682951 2 6 0 -2.392034 0.162698 -0.346241 3 6 0 -2.991010 1.557470 -0.626301 4 6 0 -2.343075 2.703267 0.189869 5 6 0 -1.011808 2.292048 0.831973 6 6 0 -0.085517 1.446388 -0.091155 7 1 0 -0.859790 0.345726 -1.768051 8 6 0 -0.158075 -1.190044 -0.474739 9 16 0 -3.258282 -1.053187 -1.501118 10 6 0 -4.346674 -1.833143 -0.252500 11 1 0 -2.854547 1.742008 -1.697330 12 1 0 -4.069034 1.514628 -0.455041 13 1 0 -3.018286 3.033783 0.985622 14 1 0 -2.198725 3.569241 -0.464640 15 1 0 -1.193287 1.717235 1.741667 16 1 0 -0.463599 3.190063 1.143614 17 6 0 0.346101 2.328986 -1.278565 18 6 0 1.096295 1.051289 0.856365 19 6 0 -3.531658 -1.992922 1.024912 20 16 0 -2.780606 -0.366938 1.414443 21 6 0 3.670810 -0.497236 -0.667753 22 1 0 -5.229104 -1.212157 -0.075514 23 1 0 -4.668217 -2.799818 -0.652414 24 1 0 -2.751687 -2.748287 0.895717 25 1 0 -4.161296 -2.277042 1.873828 26 1 0 -0.536481 2.645458 -1.842686 27 8 0 0.802165 0.493037 1.902621 28 6 0 2.563400 1.486459 0.640187 29 1 0 0.861065 3.234400 -0.945411 30 1 0 -0.171996 -1.469791 0.580187 31 1 0 -0.741134 -1.938718 -1.019513 32 6 0 1.240801 -1.083459 -1.005459 33 6 0 2.383822 -1.239841 -0.324885 34 1 0 1.302816 -0.667959 -2.010612 35 1 0 0.996567 1.792921 -1.973295 36 6 0 2.545309 -1.740685 1.099206 37 1 0 1.590698 -1.823859 1.615323 38 1 0 3.001779 -2.738461 1.103582 39 6 0 3.474906 -0.671477 1.755001 40 1 0 3.031342 -0.240777 2.652069 41 1 0 4.440702 -1.100125 2.036071 42 6 0 3.675681 0.384165 0.635234 43 1 0 2.772442 2.132352 1.501949 44 1 0 2.668762 2.110181 -0.245558 45 1 0 4.632921 0.909537 0.739172 46 6 0 3.667076 0.302757 -1.973110 47 1 0 2.822386 0.985694 -2.057030 48 1 0 4.585244 0.895149 -2.046463 49 1 0 3.634295 -0.367106 -2.838674 50 6 0 4.909908 -1.423068 -0.709608 51 1 0 5.829926 -0.829269 -0.748420 52 1 0 4.873032 -2.045988 -1.608996 53 1 0 4.981190 -2.091824 0.149799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4407071 0.1581003 0.1475195 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 2533.3137640288 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 = 2533.2333022410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.35D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004274 -0.000545 -0.001176 Ang= 0.51 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= 26391468. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1741 1363. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1995 1379. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88125663 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.000450837 0.000798994 -0.001298939 2 6 -0.000881665 -0.000581117 0.001330130 3 6 0.000781748 0.001640131 0.000552872 4 6 -0.000655754 0.000187114 -0.000730847 5 6 0.000283777 -0.000546990 0.001354716 6 6 0.001635914 -0.001362237 0.001759861 7 1 -0.001279100 0.000013275 -0.000180313 8 6 0.000466316 0.000105020 -0.002106875 9 16 -0.000165370 0.000922730 0.000981535 10 6 0.000907960 0.001355124 -0.000098696 11 1 -0.000166101 -0.000385524 0.000772204 12 1 0.000611564 -0.000386505 0.000228071 13 1 -0.000129243 0.000180429 -0.000478012 14 1 -0.000018937 0.000106326 -0.000246499 15 1 0.000133135 -0.000143937 -0.000321343 16 1 0.000321944 0.000526075 -0.000139861 17 6 0.000139938 0.000487501 -0.000528477 18 6 -0.003781652 -0.002794683 -0.001459005 19 6 -0.001205252 -0.000633892 -0.001073424 20 16 -0.000212596 -0.000346516 -0.000959869 21 6 0.000456641 -0.001230906 -0.000909192 22 1 -0.000174641 -0.000301787 0.000100476 23 1 -0.000503255 -0.000162258 0.000448570 24 1 0.000214584 0.000057939 0.000376648 25 1 0.000450022 -0.000286847 0.000382743 26 1 -0.000697983 -0.000400350 0.000531902 27 8 -0.000254196 0.003955525 -0.000466125 28 6 0.001374323 -0.000114354 0.000589041 29 1 -0.000067713 0.000184739 0.000663894 30 1 0.000606303 -0.000248060 0.000758704 31 1 -0.000613419 0.000385223 -0.000612222 32 6 0.000380300 -0.000295371 -0.000195197 33 6 -0.002696350 0.000608956 -0.000477666 34 1 0.000407764 -0.000031627 0.000579779 35 1 0.000094961 0.000278601 0.000154667 36 6 0.003092359 -0.000099791 0.000307449 37 1 0.000956511 0.000856846 -0.000272286 38 1 0.000396547 -0.000447810 0.000560209 39 6 -0.000591967 -0.000560104 0.000161245 40 1 0.000919472 -0.000598983 -0.000442215 41 1 0.000121769 0.000229671 -0.000252861 42 6 0.000536738 0.000105412 -0.000709147 43 1 0.000198665 0.000124404 -0.000010048 44 1 -0.000103023 -0.000637666 0.000226979 45 1 -0.000206448 -0.000289243 -0.000080021 46 6 0.000169925 0.000198496 0.000672374 47 1 -0.000149029 -0.000021966 0.000355913 48 1 0.000054186 -0.000429117 0.000082439 49 1 -0.000046102 0.000171627 -0.000180586 50 6 -0.000143703 0.000273618 0.000093352 51 1 0.000107377 -0.000088003 -0.000029280 52 1 -0.000294365 0.000047536 0.000021767 53 1 -0.000332044 -0.000375667 0.000211467 ------------------------------------------------------------------- Cartesian Forces: Max 0.003955525 RMS 0.000843140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003860102 RMS 0.000665014 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -1.54D-03 DEPred=-2.24D-03 R= 6.86D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-01 DXNew= 8.4853D-01 1.5117D+00 Trust test= 6.86D-01 RLast= 5.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00227 0.00230 0.00235 0.00251 0.00279 Eigenvalues --- 0.00323 0.00388 0.00465 0.00559 0.00722 Eigenvalues --- 0.00893 0.00926 0.01217 0.01473 0.01656 Eigenvalues --- 0.01833 0.02033 0.02387 0.02681 0.02907 Eigenvalues --- 0.03439 0.03520 0.03628 0.03785 0.04032 Eigenvalues --- 0.04133 0.04263 0.04319 0.04461 0.04629 Eigenvalues --- 0.04778 0.04837 0.04874 0.04941 0.05061 Eigenvalues --- 0.05130 0.05203 0.05236 0.05247 0.05316 Eigenvalues --- 0.05435 0.05563 0.05581 0.05592 0.05639 Eigenvalues --- 0.05731 0.05847 0.05889 0.06133 0.06389 Eigenvalues --- 0.06508 0.06866 0.06891 0.07325 0.07503 Eigenvalues --- 0.08100 0.08380 0.08480 0.08564 0.08620 Eigenvalues --- 0.08639 0.08707 0.09132 0.09425 0.09850 Eigenvalues --- 0.10026 0.10241 0.10303 0.10391 0.10879 Eigenvalues --- 0.10948 0.11072 0.11534 0.12021 0.12274 Eigenvalues --- 0.12790 0.13738 0.15487 0.15541 0.15840 Eigenvalues --- 0.15971 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16054 0.16240 0.18144 Eigenvalues --- 0.19075 0.19288 0.19559 0.20370 0.20523 Eigenvalues --- 0.21148 0.21238 0.22263 0.22812 0.24304 Eigenvalues --- 0.24506 0.24695 0.24916 0.25436 0.25438 Eigenvalues --- 0.25920 0.26076 0.26394 0.26963 0.27132 Eigenvalues --- 0.27255 0.27817 0.28105 0.28503 0.28698 Eigenvalues --- 0.28802 0.29087 0.29735 0.29947 0.30401 Eigenvalues --- 0.31449 0.33300 0.33634 0.33673 0.33750 Eigenvalues --- 0.33754 0.33943 0.33958 0.33983 0.34022 Eigenvalues --- 0.34043 0.34068 0.34076 0.34089 0.34102 Eigenvalues --- 0.34138 0.34166 0.34170 0.34175 0.34203 Eigenvalues --- 0.34337 0.34341 0.34351 0.34354 0.34394 Eigenvalues --- 0.34735 0.34813 0.34926 0.35018 0.35086 Eigenvalues --- 0.35296 0.53857 0.87165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.08231270D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86365 0.13635 Iteration 1 RMS(Cart)= 0.12716880 RMS(Int)= 0.00319241 Iteration 2 RMS(Cart)= 0.00584436 RMS(Int)= 0.00050742 Iteration 3 RMS(Cart)= 0.00000901 RMS(Int)= 0.00050739 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00050739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95550 -0.00188 -0.00169 0.00431 0.00198 2.95747 R2 3.03210 0.00123 -0.00107 0.01078 0.00759 3.03969 R3 2.07586 0.00019 0.00023 -0.00010 0.00013 2.07599 R4 2.93090 -0.00161 -0.00147 0.00680 0.00475 2.93565 R5 2.91692 0.00063 -0.00062 0.00602 0.00579 2.92270 R6 3.56678 -0.00106 -0.00126 0.00112 -0.00020 3.56658 R7 3.55123 -0.00017 -0.00269 0.00832 0.00559 3.55683 R8 2.92682 -0.00134 -0.00036 -0.00450 -0.00379 2.92303 R9 2.06990 0.00042 0.00033 0.00003 0.00036 2.07026 R10 2.06430 0.00026 0.00023 0.00026 0.00048 2.06479 R11 2.89916 -0.00061 -0.00021 -0.00369 -0.00334 2.89582 R12 2.06869 0.00003 0.00024 -0.00081 -0.00057 2.06812 R13 2.06934 -0.00023 0.00027 -0.00166 -0.00139 2.06795 R14 2.94296 0.00086 0.00014 0.00055 0.00048 2.94344 R15 2.06222 -0.00003 0.00072 -0.00297 -0.00225 2.05997 R16 2.07361 -0.00005 0.00002 -0.00002 0.00000 2.07361 R17 2.91239 -0.00013 0.00015 -0.00074 -0.00060 2.91180 R18 2.95824 -0.00064 -0.00149 0.00161 -0.00010 2.95813 R19 2.06259 -0.00020 0.00002 -0.00066 -0.00064 2.06195 R20 2.06772 0.00057 0.00048 -0.00072 -0.00024 2.06748 R21 2.83451 -0.00059 0.00068 -0.00291 -0.00182 2.83269 R22 3.45979 -0.00011 -0.00176 0.00666 0.00490 3.46468 R23 2.87931 -0.00101 -0.00055 -0.00170 -0.00218 2.87713 R24 2.06632 -0.00017 0.00017 -0.00102 -0.00085 2.06547 R25 2.06818 -0.00016 0.00009 -0.00086 -0.00078 2.06740 R26 2.06780 -0.00044 0.00001 -0.00101 -0.00100 2.06680 R27 2.06660 0.00064 0.00010 0.00131 0.00141 2.06801 R28 2.06415 -0.00022 0.00022 -0.00183 -0.00161 2.06254 R29 2.30888 0.00386 0.00051 0.00307 0.00358 2.31246 R30 2.92053 -0.00143 -0.00061 -0.00254 -0.00384 2.91669 R31 3.46374 -0.00008 -0.00180 0.00413 0.00237 3.46611 R32 2.06631 -0.00021 0.00014 -0.00100 -0.00085 2.06546 R33 2.06821 -0.00019 0.00010 -0.00100 -0.00090 2.06732 R34 2.88167 0.00053 0.00032 0.00222 0.00319 2.88486 R35 2.97274 0.00004 -0.00194 0.00890 0.00750 2.98024 R36 2.89317 0.00028 0.00005 0.00114 0.00120 2.89437 R37 2.92406 0.00064 0.00021 0.00101 0.00123 2.92529 R38 2.95924 -0.00178 -0.00212 0.00106 -0.00075 2.95849 R39 2.07312 0.00015 0.00015 -0.00002 0.00013 2.07325 R40 2.05683 0.00066 0.00019 0.00076 0.00095 2.05777 R41 2.53120 -0.00084 0.00029 -0.00065 0.00003 2.53123 R42 2.05869 0.00010 -0.00003 0.00024 0.00022 2.05891 R43 2.86900 -0.00034 -0.00007 0.00281 0.00271 2.87171 R44 2.05675 0.00120 0.00029 0.00173 0.00202 2.05877 R45 2.07349 -0.00069 -0.00004 -0.00169 -0.00173 2.07176 R46 2.95029 -0.00041 -0.00143 0.00117 -0.00008 2.95021 R47 2.05883 0.00023 0.00027 -0.00026 0.00001 2.05885 R48 2.06621 -0.00010 0.00040 -0.00183 -0.00143 2.06478 R49 2.93277 -0.00052 -0.00165 0.00105 -0.00048 2.93229 R50 2.07279 0.00000 0.00018 -0.00082 -0.00063 2.07215 R51 2.05880 -0.00016 0.00034 -0.00224 -0.00190 2.05690 R52 2.06952 0.00015 -0.00005 0.00072 0.00067 2.07020 R53 2.06922 0.00003 0.00010 -0.00025 -0.00015 2.06907 R54 2.07055 -0.00004 0.00023 -0.00112 -0.00089 2.06966 R55 2.06861 0.00011 -0.00004 0.00068 0.00064 2.06925 R56 2.06222 -0.00033 0.00035 -0.00224 -0.00189 2.06033 A1 1.98337 0.00007 0.00166 -0.00719 -0.00756 1.97581 A2 1.79087 0.00031 0.00208 -0.00098 0.00109 1.79195 A3 1.99244 -0.00086 -0.00402 0.00643 0.00557 1.99801 A4 1.81191 0.00019 0.00079 0.00389 0.00559 1.81751 A5 2.01152 0.00040 0.00077 -0.00360 -0.00445 2.00707 A6 1.84159 0.00000 -0.00080 0.00260 0.00153 1.84312 A7 1.91017 0.00044 0.00017 0.01166 0.00995 1.92013 A8 1.89802 -0.00099 -0.00030 -0.00843 -0.00783 1.89019 A9 1.98865 0.00030 -0.00135 0.00454 0.00340 1.99205 A10 1.86814 0.00084 0.00038 0.00027 0.00143 1.86957 A11 1.92242 -0.00027 0.00019 -0.00005 0.00073 1.92315 A12 1.87215 -0.00031 0.00100 -0.00886 -0.00847 1.86368 A13 1.99383 -0.00012 0.00081 0.00147 0.00171 1.99554 A14 1.85594 0.00034 0.00185 -0.00490 -0.00286 1.85308 A15 1.89554 0.00041 0.00139 -0.00059 0.00094 1.89648 A16 1.91613 -0.00040 -0.00084 -0.00631 -0.00741 1.90873 A17 1.93825 -0.00025 -0.00163 0.00348 0.00243 1.94069 A18 1.85756 0.00007 -0.00164 0.00696 0.00527 1.86283 A19 1.96630 0.00021 0.00175 -0.00718 -0.00638 1.95993 A20 1.92664 -0.00043 -0.00022 0.00064 0.00094 1.92759 A21 1.90204 -0.00002 0.00042 -0.00600 -0.00556 1.89648 A22 1.88800 0.00021 -0.00054 0.00783 0.00760 1.89560 A23 1.92596 -0.00013 -0.00012 -0.00287 -0.00277 1.92318 A24 1.85149 0.00015 -0.00153 0.00862 0.00696 1.85844 A25 1.99718 0.00022 0.00201 -0.01391 -0.01397 1.98321 A26 1.92386 -0.00047 -0.00109 -0.00208 -0.00300 1.92086 A27 1.91031 0.00006 -0.00087 0.00805 0.00808 1.91839 A28 1.88285 -0.00008 0.00221 -0.01211 -0.00962 1.87323 A29 1.89187 0.00029 -0.00010 0.01197 0.01276 1.90463 A30 1.85189 -0.00003 -0.00254 0.00985 0.00706 1.85895 A31 1.93918 -0.00075 0.00108 -0.00394 -0.00416 1.93503 A32 1.88148 0.00101 -0.00005 0.00954 0.01028 1.89176 A33 1.97129 0.00010 0.00135 -0.01393 -0.01362 1.95767 A34 1.88841 0.00064 -0.00064 0.00960 0.00900 1.89740 A35 1.80010 0.00018 0.00016 0.00201 0.00356 1.80366 A36 1.98171 -0.00125 -0.00194 -0.00296 -0.00492 1.97679 A37 1.92781 -0.00115 0.00004 -0.01141 -0.01135 1.91646 A38 1.86760 0.00178 0.00111 0.00927 0.01148 1.87907 A39 1.89116 -0.00111 0.00196 -0.00778 -0.00783 1.88334 A40 1.87449 -0.00008 -0.00146 0.00733 0.00564 1.88012 A41 1.95205 0.00097 -0.00002 -0.00214 -0.00198 1.95007 A42 1.94918 -0.00038 -0.00164 0.00511 0.00436 1.95354 A43 1.70114 0.00036 -0.00126 0.01506 0.01326 1.71440 A44 1.87387 -0.00021 -0.00007 0.00119 0.00092 1.87479 A45 1.92645 -0.00019 -0.00049 0.00032 -0.00013 1.92632 A46 1.87730 -0.00007 0.00220 -0.01285 -0.01058 1.86672 A47 1.93428 0.00043 -0.00002 0.00419 0.00414 1.93841 A48 1.95075 -0.00013 -0.00026 -0.00118 -0.00134 1.94941 A49 1.90040 0.00015 -0.00128 0.00767 0.00636 1.90676 A50 1.91447 0.00134 0.00078 0.00699 0.00777 1.92224 A51 1.95120 -0.00035 -0.00011 -0.00172 -0.00184 1.94936 A52 1.95601 -0.00041 0.00004 -0.00405 -0.00401 1.95199 A53 1.87278 -0.00024 0.00010 0.00034 0.00043 1.87321 A54 1.86958 -0.00040 -0.00042 0.00005 -0.00036 1.86922 A55 1.89617 0.00004 -0.00042 -0.00139 -0.00182 1.89434 A56 2.03968 0.00233 0.00133 0.00198 0.00319 2.04287 A57 2.16630 -0.00251 -0.00203 -0.00346 -0.00545 2.16085 A58 2.06799 0.00006 0.00002 -0.00115 -0.00115 2.06684 A59 1.88003 -0.00002 0.00019 -0.00436 -0.00448 1.87555 A60 1.93364 0.00034 -0.00026 0.00696 0.00678 1.94042 A61 1.94957 -0.00011 -0.00004 -0.00203 -0.00207 1.94751 A62 1.92372 -0.00031 -0.00043 0.00072 0.00038 1.92410 A63 1.87673 -0.00009 0.00202 -0.01094 -0.00884 1.86789 A64 1.89936 0.00017 -0.00140 0.00895 0.00751 1.90687 A65 1.70685 0.00011 -0.00029 0.00063 -0.00017 1.70667 A66 1.66014 -0.00038 0.00066 0.00004 0.00086 1.66101 A67 2.03098 0.00036 0.00017 0.00329 0.00356 2.03453 A68 1.97202 0.00031 0.00013 0.00191 0.00183 1.97385 A69 1.99704 0.00034 -0.00166 0.00237 0.00051 1.99755 A70 1.93389 -0.00016 0.00046 -0.00136 -0.00085 1.93304 A71 1.86663 -0.00043 0.00023 -0.00548 -0.00517 1.86146 A72 2.06747 -0.00261 -0.00127 -0.02202 -0.02452 2.04295 A73 1.80986 0.00045 0.00181 -0.00537 -0.00310 1.80676 A74 1.94666 0.00110 -0.00029 0.01118 0.01115 1.95781 A75 1.85623 0.00016 -0.00056 0.00725 0.00710 1.86332 A76 1.90926 0.00123 0.00159 0.00184 0.00361 1.91287 A77 1.85815 -0.00025 -0.00139 0.00994 0.00836 1.86651 A78 2.22404 -0.00068 -0.00222 0.00503 0.00212 2.22617 A79 1.98958 0.00066 0.00073 -0.00100 0.00009 1.98967 A80 2.05415 0.00001 0.00160 -0.00563 -0.00381 2.05034 A81 2.15209 0.00041 -0.00018 -0.00478 -0.00434 2.14775 A82 1.85645 0.00111 0.00108 0.00460 0.00537 1.86182 A83 2.22167 -0.00176 -0.00135 -0.00465 -0.00649 2.21519 A84 1.95705 0.00054 0.00139 0.00210 0.00341 1.96047 A85 1.92621 -0.00010 -0.00064 -0.00359 -0.00421 1.92200 A86 1.80433 -0.00037 0.00039 0.00389 0.00440 1.80873 A87 1.86868 0.00016 -0.00047 0.00322 0.00277 1.87145 A88 1.95561 0.00028 0.00032 -0.00265 -0.00237 1.95324 A89 1.95345 -0.00052 -0.00099 -0.00322 -0.00424 1.94922 A90 1.95432 -0.00009 0.00066 -0.01161 -0.01110 1.94321 A91 1.94490 -0.00044 0.00039 0.00325 0.00356 1.94846 A92 1.81295 0.00044 -0.00002 -0.00218 -0.00202 1.81093 A93 1.87857 0.00034 -0.00197 0.01257 0.01070 1.88927 A94 1.95828 -0.00065 0.00054 -0.01141 -0.01099 1.94729 A95 1.91545 0.00039 0.00053 0.00899 0.00941 1.92485 A96 1.97666 0.00174 -0.00024 0.00341 0.00286 1.97952 A97 1.78863 0.00051 0.00027 0.00205 0.00203 1.79066 A98 1.92789 -0.00078 0.00122 -0.00275 -0.00129 1.92661 A99 1.96560 -0.00255 -0.00240 -0.01624 -0.01810 1.94750 A100 1.85710 0.00018 0.00211 0.00120 0.00320 1.86030 A101 1.95016 0.00093 -0.00110 0.01271 0.01153 1.96168 A102 1.97699 0.00017 0.00026 0.00010 0.00036 1.97735 A103 1.91528 0.00060 -0.00028 0.00543 0.00516 1.92044 A104 1.93306 -0.00044 0.00061 -0.00514 -0.00453 1.92853 A105 1.88156 -0.00041 -0.00034 -0.00123 -0.00158 1.87998 A106 1.87484 0.00013 -0.00053 0.00232 0.00179 1.87663 A107 1.87871 -0.00007 0.00026 -0.00158 -0.00131 1.87740 A108 1.92740 -0.00038 0.00138 -0.00910 -0.00771 1.91969 A109 1.91318 0.00032 -0.00041 0.00470 0.00428 1.91746 A110 1.97978 0.00063 0.00048 0.00228 0.00275 1.98253 A111 1.88344 -0.00008 0.00000 -0.00148 -0.00148 1.88196 A112 1.88090 -0.00015 -0.00078 0.00198 0.00121 1.88211 A113 1.87603 -0.00037 -0.00076 0.00167 0.00089 1.87691 D1 0.81221 -0.00031 0.00479 -0.10336 -0.09845 0.71376 D2 2.84747 0.00039 0.00517 -0.10131 -0.09567 2.75180 D3 -1.34862 -0.00051 0.00537 -0.11557 -0.10969 -1.45831 D4 -1.13223 -0.00074 0.00195 -0.10439 -0.10246 -1.23469 D5 0.90303 -0.00004 0.00232 -0.10234 -0.09968 0.80336 D6 2.99012 -0.00094 0.00253 -0.11660 -0.11370 2.87642 D7 -3.11536 -0.00054 0.00346 -0.10972 -0.10739 3.06043 D8 -1.08010 0.00016 0.00384 -0.10766 -0.10461 -1.18471 D9 1.00699 -0.00074 0.00405 -0.12192 -0.11863 0.88836 D10 0.11845 0.00020 -0.01112 0.14354 0.13266 0.25111 D11 -1.94791 -0.00077 -0.01093 0.12828 0.11776 -1.83015 D12 2.13153 0.00001 -0.00933 0.13474 0.12602 2.25754 D13 2.05004 0.00069 -0.00746 0.14149 0.13380 2.18384 D14 -0.01632 -0.00027 -0.00728 0.12623 0.11890 0.10258 D15 -2.22006 0.00050 -0.00568 0.13269 0.12716 -2.09290 D16 -2.22830 0.00101 -0.00755 0.14533 0.13701 -2.09129 D17 1.98853 0.00005 -0.00737 0.13008 0.12211 2.11063 D18 -0.21522 0.00082 -0.00577 0.13654 0.13036 -0.08485 D19 -1.12897 -0.00049 0.00865 -0.09719 -0.08770 -1.21667 D20 0.90617 -0.00018 0.00756 -0.08920 -0.08053 0.82564 D21 3.01040 -0.00024 0.00735 -0.08216 -0.07320 2.93720 D22 1.21366 -0.00088 0.00769 -0.10519 -0.09813 1.11554 D23 -3.03438 -0.00057 0.00660 -0.09720 -0.09095 -3.12533 D24 -0.93015 -0.00063 0.00638 -0.09017 -0.08362 -1.01377 D25 -3.08181 -0.00045 0.00853 -0.10064 -0.09262 3.10875 D26 -1.04667 -0.00014 0.00744 -0.09265 -0.08545 -1.13212 D27 1.05756 -0.00019 0.00722 -0.08561 -0.07811 0.97944 D28 -1.03706 -0.00032 0.00443 -0.02071 -0.01525 -1.05231 D29 1.07923 -0.00066 0.00519 -0.03119 -0.02551 1.05371 D30 3.07214 -0.00022 0.00489 -0.02587 -0.02041 3.05173 D31 -3.09113 0.00015 0.00448 -0.01706 -0.01207 -3.10320 D32 -0.97485 -0.00020 0.00524 -0.02754 -0.02233 -0.99718 D33 1.01807 0.00025 0.00495 -0.02222 -0.01723 1.00084 D34 1.16221 0.00019 0.00297 -0.00667 -0.00320 1.15901 D35 -3.00469 -0.00016 0.00373 -0.01715 -0.01346 -3.01815 D36 -1.01177 0.00029 0.00344 -0.01183 -0.00837 -1.02014 D37 2.39452 -0.00032 0.00178 -0.06493 -0.06254 2.33198 D38 -1.82665 0.00014 0.00203 -0.05546 -0.05416 -1.88081 D39 0.23624 0.00010 0.00298 -0.05994 -0.05692 0.17933 D40 -1.91573 0.00115 -0.00230 0.07331 0.07001 -1.84572 D41 2.21325 0.00056 -0.00169 0.05466 0.05375 2.26700 D42 0.18592 -0.00012 -0.00281 0.05934 0.05641 0.24234 D43 0.26063 0.00015 -0.00460 0.07144 0.06677 0.32741 D44 -1.85207 0.00005 -0.00496 0.06586 0.06074 -1.79133 D45 2.40434 0.00012 -0.00324 0.05858 0.05506 2.45940 D46 -1.82204 0.00009 -0.00692 0.08128 0.07460 -1.74744 D47 2.34844 -0.00001 -0.00728 0.07570 0.06857 2.41701 D48 0.32166 0.00006 -0.00556 0.06842 0.06288 0.38455 D49 2.41170 0.00041 -0.00344 0.07452 0.07126 2.48295 D50 0.29899 0.00030 -0.00380 0.06894 0.06523 0.36422 D51 -1.72778 0.00037 -0.00208 0.06166 0.05954 -1.66824 D52 0.73264 -0.00017 -0.00231 -0.02779 -0.03076 0.70187 D53 -1.39295 0.00014 -0.00584 -0.00039 -0.00631 -1.39926 D54 2.85973 0.00041 -0.00169 -0.01584 -0.01791 2.84182 D55 2.86725 -0.00043 -0.00182 -0.02616 -0.02843 2.83882 D56 0.74166 -0.00012 -0.00535 0.00124 -0.00398 0.73768 D57 -1.28884 0.00015 -0.00120 -0.01422 -0.01557 -1.30442 D58 -1.39762 -0.00020 -0.00401 -0.01295 -0.01726 -1.41488 D59 2.75998 0.00011 -0.00754 0.01445 0.00719 2.76717 D60 0.72947 0.00038 -0.00338 -0.00100 -0.00440 0.72507 D61 -0.92334 -0.00004 0.01093 -0.08971 -0.07874 -1.00208 D62 1.13883 0.00115 0.01110 -0.07447 -0.06305 1.07578 D63 -3.04010 0.00011 0.00867 -0.07237 -0.06262 -3.10272 D64 1.22454 -0.00055 0.01263 -0.11096 -0.09883 1.12572 D65 -2.99647 0.00064 0.01280 -0.09573 -0.08314 -3.07961 D66 -0.89221 -0.00041 0.01037 -0.09363 -0.08271 -0.97492 D67 -3.06049 -0.00048 0.01074 -0.09960 -0.08910 3.13359 D68 -0.99831 0.00071 0.01092 -0.08436 -0.07341 -1.07173 D69 1.10594 -0.00033 0.00848 -0.08226 -0.07299 1.03296 D70 1.03758 -0.00013 0.00315 -0.03249 -0.02938 1.00820 D71 3.11281 0.00024 0.00371 -0.02858 -0.02491 3.08791 D72 -1.03668 -0.00026 0.00312 -0.03460 -0.03151 -1.06820 D73 -1.06107 -0.00017 0.00225 -0.03861 -0.03552 -1.09659 D74 1.01416 0.00020 0.00281 -0.03470 -0.03104 0.98312 D75 -3.13534 -0.00030 0.00222 -0.04073 -0.03765 3.11020 D76 -3.04801 -0.00010 0.00349 -0.04540 -0.04273 -3.09074 D77 -0.97278 0.00026 0.00406 -0.04149 -0.03825 -1.01103 D78 1.16091 -0.00023 0.00346 -0.04751 -0.04486 1.11605 D79 -1.14493 0.00015 -0.00314 -0.04904 -0.05185 -1.19677 D80 2.14473 0.00117 0.00165 -0.02794 -0.02673 2.11800 D81 0.94991 -0.00058 -0.00102 -0.05969 -0.06156 0.88835 D82 -2.04362 0.00044 0.00376 -0.03859 -0.03644 -2.08006 D83 2.98917 -0.00031 -0.00260 -0.04845 -0.05106 2.93811 D84 -0.00436 0.00071 0.00218 -0.02735 -0.02594 -0.03030 D85 2.08146 -0.00154 -0.00718 0.00236 -0.00606 2.07541 D86 -0.86626 -0.00150 -0.00814 0.01302 0.00410 -0.86216 D87 -0.04758 0.00003 -0.00856 0.02332 0.01456 -0.03302 D88 -2.99530 0.00007 -0.00952 0.03398 0.02472 -2.97059 D89 -2.14899 -0.00028 -0.00556 0.01184 0.00564 -2.14335 D90 1.18648 -0.00024 -0.00652 0.02250 0.01579 1.20227 D91 -0.69023 -0.00020 -0.00186 0.03791 0.03621 -0.65402 D92 1.41986 0.00008 -0.00222 0.04393 0.04175 1.46160 D93 -2.79221 0.00011 -0.00273 0.04570 0.04305 -2.74916 D94 0.89683 -0.00006 0.00051 -0.00427 -0.00384 0.89299 D95 -1.20847 0.00013 0.00107 -0.00657 -0.00551 -1.21398 D96 2.95403 -0.00024 0.00307 -0.02147 -0.01848 2.93555 D97 -1.20831 0.00005 0.00116 -0.00787 -0.00671 -1.21502 D98 2.96957 0.00024 0.00172 -0.01016 -0.00838 2.96119 D99 0.84889 -0.00013 0.00372 -0.02507 -0.02135 0.82754 D100 2.95160 -0.00035 0.00299 -0.01983 -0.01687 2.93474 D101 0.84630 -0.00016 0.00356 -0.02212 -0.01853 0.82777 D102 -1.27438 -0.00054 0.00555 -0.03702 -0.03151 -1.30589 D103 -2.22808 -0.00149 -0.00252 -0.08218 -0.08369 -2.31177 D104 2.00436 -0.00058 -0.00243 -0.07514 -0.07703 1.92733 D105 0.01134 -0.00101 -0.00166 -0.08877 -0.09009 -0.07875 D106 1.06381 -0.00064 0.00221 -0.06100 -0.05859 1.00522 D107 -0.98694 0.00028 0.00230 -0.05396 -0.05193 -1.03887 D108 -2.97996 -0.00016 0.00307 -0.06759 -0.06499 -3.04494 D109 -0.65974 -0.00009 0.00177 -0.03858 -0.03682 -0.69656 D110 1.45179 0.00013 0.00131 -0.03236 -0.03111 1.42068 D111 -2.76340 0.00011 0.00057 -0.02765 -0.02709 -2.79049 D112 1.95121 0.00026 0.00311 -0.00111 0.00167 1.95288 D113 -0.86815 0.00132 0.00462 0.01374 0.01832 -0.84983 D114 -0.15211 -0.00005 0.00460 -0.00525 -0.00090 -0.15301 D115 -2.97147 0.00102 0.00611 0.00960 0.01574 -2.95573 D116 -2.32182 -0.00002 0.00400 -0.00206 0.00170 -2.32012 D117 1.14201 0.00104 0.00551 0.01279 0.01834 1.16035 D118 -1.24532 0.00074 0.00253 0.01414 0.01627 -1.22905 D119 0.87689 -0.00110 -0.00032 -0.00237 -0.00278 0.87410 D120 2.95681 -0.00010 -0.00089 0.01227 0.01117 2.96798 D121 0.88453 0.00108 0.00247 0.01892 0.02113 0.90566 D122 3.00674 -0.00077 -0.00038 0.00240 0.00208 3.00882 D123 -1.19653 0.00023 -0.00095 0.01705 0.01603 -1.18050 D124 2.99638 0.00063 0.00193 0.01241 0.01408 3.01047 D125 -1.16460 -0.00122 -0.00091 -0.00411 -0.00497 -1.16957 D126 0.91532 -0.00022 -0.00148 0.01053 0.00898 0.92431 D127 0.90678 -0.00005 -0.00183 0.03486 0.03314 0.93992 D128 3.01041 -0.00003 -0.00229 0.03722 0.03504 3.04545 D129 -1.20097 -0.00002 -0.00176 0.03552 0.03386 -1.16711 D130 -1.00504 -0.00003 -0.00165 0.03102 0.02932 -0.97572 D131 1.09859 -0.00001 -0.00211 0.03337 0.03121 1.12980 D132 -3.11279 0.00001 -0.00159 0.03167 0.03004 -3.08275 D133 3.12956 0.00027 -0.00131 0.03525 0.03389 -3.11974 D134 -1.05000 0.00029 -0.00178 0.03761 0.03578 -1.01422 D135 1.02181 0.00031 -0.00125 0.03591 0.03460 1.05641 D136 -2.93432 0.00019 -0.00119 -0.00205 -0.00327 -2.93759 D137 1.27601 0.00033 -0.00178 0.00242 0.00062 1.27663 D138 -0.82091 0.00016 -0.00084 -0.00455 -0.00542 -0.82633 D139 -1.09545 -0.00019 -0.00008 -0.00177 -0.00176 -1.09722 D140 3.11488 -0.00005 -0.00067 0.00270 0.00212 3.11701 D141 1.01796 -0.00022 0.00027 -0.00427 -0.00392 1.01405 D142 1.09183 -0.00017 -0.00170 -0.00342 -0.00517 1.08665 D143 -0.98102 -0.00003 -0.00229 0.00105 -0.00129 -0.98231 D144 -3.07794 -0.00020 -0.00135 -0.00592 -0.00733 -3.08527 D145 1.27821 0.00047 0.00135 -0.00939 -0.00850 1.26971 D146 -0.74138 0.00038 0.00277 -0.00329 -0.00081 -0.74219 D147 -2.88367 0.00068 0.00420 -0.00992 -0.00615 -2.88982 D148 -2.97888 -0.00038 0.00250 -0.02389 -0.02158 -3.00046 D149 1.28471 -0.00047 0.00392 -0.01779 -0.01389 1.27082 D150 -0.85757 -0.00017 0.00535 -0.02442 -0.01924 -0.87681 D151 -0.97856 0.00001 0.00135 -0.00763 -0.00626 -0.98483 D152 -2.99816 -0.00008 0.00277 -0.00153 0.00143 -2.99673 D153 1.14274 0.00022 0.00419 -0.00816 -0.00392 1.13882 D154 -2.59658 -0.00118 -0.00281 0.00500 0.00234 -2.59424 D155 0.15313 -0.00181 -0.00411 -0.01136 -0.01547 0.13766 D156 0.34490 -0.00116 -0.00192 -0.00550 -0.00772 0.33717 D157 3.09460 -0.00179 -0.00322 -0.02186 -0.02553 3.06908 D158 2.63678 -0.00078 -0.00558 -0.01618 -0.02175 2.61503 D159 -1.56476 -0.00030 -0.00569 -0.01316 -0.01888 -1.58364 D160 0.52696 -0.00116 -0.00694 -0.01649 -0.02342 0.50354 D161 -0.16567 -0.00022 -0.00431 -0.00063 -0.00493 -0.17059 D162 1.91598 0.00026 -0.00443 0.00239 -0.00205 1.91393 D163 -2.27548 -0.00061 -0.00568 -0.00094 -0.00660 -2.28208 D164 2.17432 0.00021 0.00712 -0.00598 0.00114 2.17545 D165 -2.00364 0.00027 0.00532 0.00436 0.00960 -1.99404 D166 0.05741 0.00076 0.00613 0.01531 0.02130 0.07871 D167 0.06352 -0.00035 0.00504 -0.00951 -0.00442 0.05910 D168 2.16875 -0.00029 0.00324 0.00083 0.00404 2.17279 D169 -2.05338 0.00021 0.00405 0.01178 0.01574 -2.03764 D170 -2.03591 -0.00038 0.00611 -0.00953 -0.00335 -2.03926 D171 0.06932 -0.00032 0.00431 0.00081 0.00511 0.07443 D172 2.13037 0.00017 0.00512 0.01176 0.01682 2.14718 D173 -0.59440 -0.00018 -0.00393 -0.00799 -0.01173 -0.60613 D174 1.53536 0.00090 -0.00528 -0.01107 -0.01637 1.51898 D175 -2.65864 0.00001 -0.00499 -0.01186 -0.01684 -2.67548 D176 -2.70865 0.00001 -0.00500 0.01348 0.00855 -2.70010 D177 -0.57890 0.00109 -0.00636 0.01040 0.00391 -0.57499 D178 1.51030 0.00019 -0.00606 0.00961 0.00344 1.51373 D179 1.48689 -0.00026 -0.00322 -0.00104 -0.00410 1.48279 D180 -2.66654 0.00082 -0.00458 -0.00412 -0.00874 -2.67528 D181 -0.57735 -0.00008 -0.00428 -0.00490 -0.00921 -0.58656 Item Value Threshold Converged? Maximum Force 0.003860 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.531493 0.001800 NO RMS Displacement 0.127347 0.001200 NO Predicted change in Energy=-1.093862D-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 -0.862638 0.112638 -0.618475 2 6 0 -2.399994 0.156808 -0.328827 3 6 0 -2.960670 1.560038 -0.658440 4 6 0 -2.327191 2.708358 0.161716 5 6 0 -0.986368 2.306401 0.785320 6 6 0 -0.092140 1.447114 -0.157071 7 1 0 -0.823114 0.145848 -1.715826 8 6 0 -0.169697 -1.218050 -0.215486 9 16 0 -3.255690 -1.068221 -1.481733 10 6 0 -4.339614 -1.879087 -0.245174 11 1 0 -2.765503 1.724099 -1.723891 12 1 0 -4.046349 1.540104 -0.536931 13 1 0 -3.003524 3.024937 0.961759 14 1 0 -2.194389 3.574708 -0.493512 15 1 0 -1.155019 1.725123 1.691941 16 1 0 -0.431387 3.203133 1.088557 17 6 0 0.240836 2.275110 -1.413173 18 6 0 1.161781 1.130125 0.724749 19 6 0 -3.547270 -1.993813 1.049845 20 16 0 -2.866641 -0.333003 1.427581 21 6 0 3.650083 -0.611694 -0.673624 22 1 0 -5.251486 -1.294902 -0.097321 23 1 0 -4.602255 -2.862164 -0.646998 24 1 0 -2.737437 -2.721577 0.954111 25 1 0 -4.188347 -2.275904 1.890219 26 1 0 -0.675058 2.510597 -1.962600 27 8 0 0.955909 0.671763 1.840530 28 6 0 2.598450 1.561651 0.361446 29 1 0 0.720093 3.224795 -1.156262 30 1 0 -0.141255 -1.305576 0.871761 31 1 0 -0.780672 -2.040170 -0.599931 32 6 0 1.206993 -1.218834 -0.808542 33 6 0 2.376247 -1.276202 -0.157593 34 1 0 1.233317 -0.965421 -1.867861 35 1 0 0.894263 1.730502 -2.097060 36 6 0 2.582979 -1.520602 1.327952 37 1 0 1.648630 -1.485506 1.887118 38 1 0 3.021041 -2.512518 1.489627 39 6 0 3.561065 -0.381437 1.755666 40 1 0 3.151886 0.204391 2.578086 41 1 0 4.530166 -0.778363 2.067341 42 6 0 3.717884 0.472538 0.469620 43 1 0 2.831913 2.330588 1.108369 44 1 0 2.648964 2.041692 -0.614655 45 1 0 4.676280 1.004237 0.435456 46 6 0 3.595993 -0.035279 -2.091622 47 1 0 2.771286 0.658777 -2.242947 48 1 0 4.526151 0.498387 -2.315523 49 1 0 3.490300 -0.838467 -2.828194 50 6 0 4.885302 -1.543185 -0.620200 51 1 0 5.798105 -0.965270 -0.799935 52 1 0 4.811055 -2.304835 -1.403401 53 1 0 5.000179 -2.061342 0.332179 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4394558 0.1572845 0.1464458 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 2531.3001621089 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 = 2531.2197358402 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= 1.32D-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= 0.999337 0.036244 -0.003455 0.000454 Ang= 4.17 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= 26659083. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1861. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 2962 948. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2960 1741. Error on total polarization charges = 0.01160 SCF Done: E(RB3LYP) = -1651.88104648 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 0.000548670 -0.000735060 0.000366081 2 6 -0.000159638 0.000682119 0.000000573 3 6 -0.000717333 0.002320269 -0.000421348 4 6 -0.000763501 -0.000016692 -0.001136922 5 6 -0.000997679 -0.000971218 -0.000899414 6 6 -0.000561534 0.000266685 0.000738331 7 1 -0.001167934 0.000024069 0.000491236 8 6 0.003597607 0.000582185 -0.001425580 9 16 -0.001163431 0.000833971 0.000949276 10 6 -0.000548300 -0.000166379 0.000509330 11 1 0.000234644 -0.000156272 -0.000518045 12 1 0.000312300 -0.000558551 0.000505390 13 1 0.000036000 0.000230844 -0.000281553 14 1 0.000924094 -0.000031049 0.000017907 15 1 0.000245834 0.001230067 0.000496902 16 1 -0.000186225 0.000131999 -0.000542750 17 6 -0.000151128 0.001202518 -0.000271081 18 6 0.001191673 -0.002203541 0.000802558 19 6 0.000266486 -0.000434972 0.000525679 20 16 0.000450513 -0.001396788 0.000900383 21 6 0.000017780 0.000226718 -0.000272943 22 1 -0.000185440 -0.000022443 -0.000008116 23 1 0.000047913 0.000205051 -0.000204457 24 1 0.000228986 0.000153818 -0.000038139 25 1 -0.000194966 0.000141169 -0.000058871 26 1 -0.000939283 -0.000184689 0.000736844 27 8 0.005495393 0.000578318 0.000469069 28 6 -0.001352533 0.000075658 -0.001469167 29 1 -0.000248334 0.000250647 0.000453504 30 1 -0.000046897 -0.000595284 -0.000805000 31 1 -0.000078854 -0.000521387 -0.001058462 32 6 -0.000073645 -0.002146492 0.000063937 33 6 -0.001013900 0.001832904 0.001164250 34 1 0.000170398 -0.000208702 0.000163361 35 1 -0.001200350 -0.000386760 -0.000034211 36 6 -0.001283824 -0.000176749 -0.000299202 37 1 -0.001285345 -0.000142756 0.000102939 38 1 -0.000442721 -0.000129158 0.000191538 39 6 -0.000678511 -0.000792487 -0.000197484 40 1 -0.000960210 0.000402507 0.000210400 41 1 -0.000280110 0.000145874 0.000012939 42 6 0.000880849 -0.000295534 -0.000651363 43 1 -0.000216275 -0.000448078 0.000769625 44 1 0.000594071 0.000045733 -0.000002063 45 1 -0.000568283 0.000420072 0.000011183 46 6 0.000124821 0.000460676 0.000065892 47 1 0.001654902 -0.000358747 -0.000371023 48 1 0.000165285 0.000227509 -0.000156566 49 1 0.000040064 -0.000196406 -0.000175313 50 6 0.000627339 -0.000072876 0.000437342 51 1 -0.000426078 0.000182426 0.000273918 52 1 0.000208813 0.000062599 -0.000032562 53 1 -0.000172171 0.000432664 -0.000098749 ------------------------------------------------------------------- Cartesian Forces: Max 0.005495393 RMS 0.000849231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004601704 RMS 0.001090555 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 2.10D-04 DEPred=-1.09D-03 R=-1.92D-01 Trust test=-1.92D-01 RLast= 7.24D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52470. Iteration 1 RMS(Cart)= 0.06664036 RMS(Int)= 0.00087050 Iteration 2 RMS(Cart)= 0.00162237 RMS(Int)= 0.00013222 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00013222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95747 -0.00230 -0.00104 0.00000 -0.00088 2.95660 R2 3.03969 -0.00014 -0.00398 0.00000 -0.00343 3.03626 R3 2.07599 0.00017 -0.00007 0.00000 -0.00007 2.07592 R4 2.93565 -0.00105 -0.00249 0.00000 -0.00235 2.93330 R5 2.92270 -0.00120 -0.00304 0.00000 -0.00313 2.91957 R6 3.56658 -0.00101 0.00010 0.00000 0.00012 3.56670 R7 3.55683 -0.00159 -0.00294 0.00000 -0.00293 3.55390 R8 2.92303 -0.00077 0.00199 0.00000 0.00171 2.92474 R9 2.07026 0.00005 -0.00019 0.00000 -0.00019 2.07007 R10 2.06479 -0.00014 -0.00025 0.00000 -0.00025 2.06453 R11 2.89582 0.00041 0.00175 0.00000 0.00160 2.89742 R12 2.06812 0.00020 0.00030 0.00000 0.00030 2.06842 R13 2.06795 0.00032 0.00073 0.00000 0.00073 2.06868 R14 2.94344 0.00002 -0.00025 0.00000 -0.00019 2.94325 R15 2.05997 0.00092 0.00118 0.00000 0.00118 2.06115 R16 2.07361 -0.00055 0.00000 0.00000 0.00000 2.07361 R17 2.91180 -0.00048 0.00031 0.00000 0.00031 2.91211 R18 2.95813 -0.00389 0.00005 0.00000 0.00011 2.95825 R19 2.06195 -0.00066 0.00034 0.00000 0.00034 2.06228 R20 2.06748 0.00114 0.00013 0.00000 0.00013 2.06760 R21 2.83269 0.00228 0.00096 0.00000 0.00085 2.83354 R22 3.46468 -0.00021 -0.00257 0.00000 -0.00257 3.46211 R23 2.87713 -0.00032 0.00114 0.00000 0.00113 2.87826 R24 2.06547 -0.00018 0.00045 0.00000 0.00045 2.06591 R25 2.06740 0.00011 0.00041 0.00000 0.00041 2.06781 R26 2.06680 -0.00086 0.00052 0.00000 0.00052 2.06732 R27 2.06801 0.00037 -0.00074 0.00000 -0.00074 2.06727 R28 2.06254 0.00125 0.00084 0.00000 0.00084 2.06339 R29 2.31246 0.00077 -0.00188 0.00000 -0.00188 2.31058 R30 2.91669 0.00012 0.00202 0.00000 0.00219 2.91888 R31 3.46611 -0.00050 -0.00124 0.00000 -0.00125 3.46486 R32 2.06546 -0.00022 0.00045 0.00000 0.00045 2.06591 R33 2.06732 0.00006 0.00047 0.00000 0.00047 2.06779 R34 2.88486 -0.00142 -0.00168 0.00000 -0.00184 2.88302 R35 2.98024 -0.00076 -0.00393 0.00000 -0.00407 2.97617 R36 2.89437 -0.00004 -0.00063 0.00000 -0.00063 2.89374 R37 2.92529 -0.00003 -0.00064 0.00000 -0.00064 2.92465 R38 2.95849 0.00134 0.00039 0.00000 0.00031 2.95881 R39 2.07325 0.00024 -0.00007 0.00000 -0.00007 2.07318 R40 2.05777 0.00000 -0.00050 0.00000 -0.00050 2.05728 R41 2.53123 0.00285 -0.00002 0.00000 -0.00012 2.53111 R42 2.05891 0.00020 -0.00011 0.00000 -0.00011 2.05879 R43 2.87171 -0.00023 -0.00142 0.00000 -0.00141 2.87029 R44 2.05877 -0.00108 -0.00106 0.00000 -0.00106 2.05771 R45 2.07176 0.00026 0.00091 0.00000 0.00091 2.07267 R46 2.95021 0.00051 0.00004 0.00000 -0.00001 2.95020 R47 2.05885 -0.00046 -0.00001 0.00000 -0.00001 2.05884 R48 2.06478 0.00030 0.00075 0.00000 0.00075 2.06553 R49 2.93229 0.00006 0.00025 0.00000 0.00022 2.93251 R50 2.07215 0.00016 0.00033 0.00000 0.00033 2.07249 R51 2.05690 0.00170 0.00100 0.00000 0.00100 2.05790 R52 2.07020 -0.00026 -0.00035 0.00000 -0.00035 2.06984 R53 2.06907 0.00020 0.00008 0.00000 0.00008 2.06915 R54 2.06966 0.00034 0.00047 0.00000 0.00047 2.07013 R55 2.06925 -0.00012 -0.00034 0.00000 -0.00034 2.06892 R56 2.06033 0.00047 0.00099 0.00000 0.00099 2.06132 A1 1.97581 0.00016 0.00397 0.00000 0.00451 1.98032 A2 1.79195 0.00137 -0.00057 0.00000 -0.00055 1.79140 A3 1.99801 -0.00209 -0.00292 0.00000 -0.00375 1.99426 A4 1.81751 -0.00039 -0.00294 0.00000 -0.00317 1.81434 A5 2.00707 0.00217 0.00233 0.00000 0.00275 2.00982 A6 1.84312 -0.00128 -0.00080 0.00000 -0.00075 1.84237 A7 1.92013 0.00145 -0.00522 0.00000 -0.00474 1.91539 A8 1.89019 -0.00175 0.00411 0.00000 0.00388 1.89407 A9 1.99205 -0.00019 -0.00178 0.00000 -0.00184 1.99021 A10 1.86957 0.00091 -0.00075 0.00000 -0.00095 1.86862 A11 1.92315 -0.00119 -0.00038 0.00000 -0.00052 1.92262 A12 1.86368 0.00081 0.00444 0.00000 0.00460 1.86828 A13 1.99554 -0.00036 -0.00090 0.00000 -0.00073 1.99481 A14 1.85308 0.00005 0.00150 0.00000 0.00145 1.85453 A15 1.89648 0.00054 -0.00049 0.00000 -0.00054 1.89594 A16 1.90873 0.00011 0.00389 0.00000 0.00395 1.91268 A17 1.94069 -0.00003 -0.00128 0.00000 -0.00143 1.93926 A18 1.86283 -0.00033 -0.00276 0.00000 -0.00274 1.86009 A19 1.95993 -0.00049 0.00335 0.00000 0.00359 1.96352 A20 1.92759 0.00005 -0.00050 0.00000 -0.00064 1.92695 A21 1.89648 0.00009 0.00292 0.00000 0.00292 1.89940 A22 1.89560 0.00011 -0.00399 0.00000 -0.00406 1.89154 A23 1.92318 0.00048 0.00145 0.00000 0.00140 1.92458 A24 1.85844 -0.00022 -0.00365 0.00000 -0.00362 1.85483 A25 1.98321 0.00109 0.00733 0.00000 0.00789 1.99111 A26 1.92086 -0.00077 0.00158 0.00000 0.00153 1.92239 A27 1.91839 0.00027 -0.00424 0.00000 -0.00447 1.91392 A28 1.87323 -0.00016 0.00505 0.00000 0.00498 1.87821 A29 1.90463 -0.00036 -0.00670 0.00000 -0.00694 1.89769 A30 1.85895 -0.00015 -0.00371 0.00000 -0.00364 1.85531 A31 1.93503 -0.00099 0.00218 0.00000 0.00254 1.93756 A32 1.89176 0.00003 -0.00540 0.00000 -0.00561 1.88615 A33 1.95767 0.00019 0.00715 0.00000 0.00741 1.96507 A34 1.89740 0.00224 -0.00472 0.00000 -0.00474 1.89266 A35 1.80366 -0.00002 -0.00187 0.00000 -0.00223 1.80143 A36 1.97679 -0.00140 0.00258 0.00000 0.00260 1.97940 A37 1.91646 0.00208 0.00595 0.00000 0.00595 1.92241 A38 1.87907 0.00016 -0.00602 0.00000 -0.00631 1.87276 A39 1.88334 -0.00401 0.00411 0.00000 0.00464 1.88798 A40 1.88012 -0.00067 -0.00296 0.00000 -0.00290 1.87723 A41 1.95007 0.00129 0.00104 0.00000 0.00099 1.95106 A42 1.95354 0.00120 -0.00229 0.00000 -0.00251 1.95103 A43 1.71440 -0.00048 -0.00696 0.00000 -0.00682 1.70758 A44 1.87479 0.00003 -0.00048 0.00000 -0.00043 1.87436 A45 1.92632 -0.00007 0.00007 0.00000 0.00006 1.92638 A46 1.86672 0.00021 0.00555 0.00000 0.00553 1.87226 A47 1.93841 -0.00006 -0.00217 0.00000 -0.00216 1.93625 A48 1.94941 -0.00008 0.00070 0.00000 0.00068 1.95009 A49 1.90676 -0.00002 -0.00334 0.00000 -0.00333 1.90343 A50 1.92224 0.00136 -0.00408 0.00000 -0.00408 1.91816 A51 1.94936 -0.00040 0.00097 0.00000 0.00097 1.95033 A52 1.95199 -0.00051 0.00210 0.00000 0.00211 1.95410 A53 1.87321 -0.00015 -0.00023 0.00000 -0.00023 1.87298 A54 1.86922 -0.00040 0.00019 0.00000 0.00019 1.86941 A55 1.89434 0.00010 0.00096 0.00000 0.00096 1.89530 A56 2.04287 -0.00237 -0.00167 0.00000 -0.00165 2.04122 A57 2.16085 -0.00205 0.00286 0.00000 0.00287 2.16372 A58 2.06684 0.00447 0.00060 0.00000 0.00061 2.06744 A59 1.87555 0.00018 0.00235 0.00000 0.00243 1.87798 A60 1.94042 -0.00009 -0.00356 0.00000 -0.00358 1.93685 A61 1.94751 0.00022 0.00108 0.00000 0.00108 1.94859 A62 1.92410 -0.00012 -0.00020 0.00000 -0.00022 1.92388 A63 1.86789 -0.00003 0.00464 0.00000 0.00462 1.87250 A64 1.90687 -0.00016 -0.00394 0.00000 -0.00393 1.90294 A65 1.70667 -0.00029 0.00009 0.00000 0.00022 1.70689 A66 1.66101 0.00107 -0.00045 0.00000 -0.00049 1.66052 A67 2.03453 -0.00071 -0.00187 0.00000 -0.00189 2.03264 A68 1.97385 -0.00066 -0.00096 0.00000 -0.00091 1.97295 A69 1.99755 -0.00117 -0.00027 0.00000 -0.00022 1.99733 A70 1.93304 -0.00031 0.00045 0.00000 0.00043 1.93347 A71 1.86146 0.00155 0.00271 0.00000 0.00270 1.86416 A72 2.04295 0.00372 0.01287 0.00000 0.01319 2.05614 A73 1.80676 -0.00061 0.00163 0.00000 0.00150 1.80826 A74 1.95781 -0.00146 -0.00585 0.00000 -0.00592 1.95189 A75 1.86332 0.00115 -0.00372 0.00000 -0.00383 1.85949 A76 1.91287 -0.00282 -0.00189 0.00000 -0.00195 1.91093 A77 1.86651 0.00010 -0.00439 0.00000 -0.00433 1.86218 A78 2.22617 0.00334 -0.00111 0.00000 -0.00095 2.22521 A79 1.98967 -0.00200 -0.00005 0.00000 -0.00013 1.98954 A80 2.05034 -0.00139 0.00200 0.00000 0.00195 2.05229 A81 2.14775 -0.00268 0.00228 0.00000 0.00213 2.14988 A82 1.86182 -0.00117 -0.00282 0.00000 -0.00272 1.85910 A83 2.21519 0.00398 0.00340 0.00000 0.00351 2.21870 A84 1.96047 0.00004 -0.00179 0.00000 -0.00178 1.95869 A85 1.92200 -0.00016 0.00221 0.00000 0.00220 1.92420 A86 1.80873 0.00022 -0.00231 0.00000 -0.00232 1.80641 A87 1.87145 -0.00005 -0.00145 0.00000 -0.00145 1.87000 A88 1.95324 -0.00032 0.00125 0.00000 0.00125 1.95449 A89 1.94922 0.00028 0.00222 0.00000 0.00222 1.95144 A90 1.94321 -0.00021 0.00582 0.00000 0.00586 1.94907 A91 1.94846 0.00033 -0.00187 0.00000 -0.00185 1.94661 A92 1.81093 -0.00018 0.00106 0.00000 0.00102 1.81195 A93 1.88927 -0.00028 -0.00561 0.00000 -0.00564 1.88363 A94 1.94729 0.00061 0.00577 0.00000 0.00580 1.95308 A95 1.92485 -0.00025 -0.00494 0.00000 -0.00491 1.91994 A96 1.97952 -0.00299 -0.00150 0.00000 -0.00142 1.97810 A97 1.79066 -0.00101 -0.00107 0.00000 -0.00099 1.78967 A98 1.92661 0.00096 0.00068 0.00000 0.00061 1.92722 A99 1.94750 0.00460 0.00949 0.00000 0.00936 1.95687 A100 1.86030 -0.00052 -0.00168 0.00000 -0.00165 1.85866 A101 1.96168 -0.00108 -0.00605 0.00000 -0.00603 1.95565 A102 1.97735 -0.00039 -0.00019 0.00000 -0.00019 1.97716 A103 1.92044 -0.00013 -0.00271 0.00000 -0.00271 1.91773 A104 1.92853 0.00025 0.00238 0.00000 0.00237 1.93091 A105 1.87998 0.00024 0.00083 0.00000 0.00083 1.88081 A106 1.87663 -0.00003 -0.00094 0.00000 -0.00094 1.87569 A107 1.87740 0.00008 0.00069 0.00000 0.00068 1.87808 A108 1.91969 0.00063 0.00404 0.00000 0.00404 1.92374 A109 1.91746 -0.00034 -0.00225 0.00000 -0.00225 1.91522 A110 1.98253 0.00001 -0.00145 0.00000 -0.00144 1.98109 A111 1.88196 -0.00005 0.00078 0.00000 0.00078 1.88273 A112 1.88211 -0.00029 -0.00064 0.00000 -0.00064 1.88148 A113 1.87691 0.00003 -0.00047 0.00000 -0.00046 1.87645 D1 0.71376 0.00010 0.05166 0.00000 0.05164 0.76539 D2 2.75180 0.00099 0.05020 0.00000 0.05008 2.80188 D3 -1.45831 0.00068 0.05756 0.00000 0.05743 -1.40089 D4 -1.23469 -0.00027 0.05376 0.00000 0.05377 -1.18092 D5 0.80336 0.00062 0.05230 0.00000 0.05222 0.85557 D6 2.87642 0.00031 0.05966 0.00000 0.05956 2.93599 D7 3.06043 0.00136 0.05635 0.00000 0.05665 3.11708 D8 -1.18471 0.00225 0.05489 0.00000 0.05510 -1.12961 D9 0.88836 0.00194 0.06225 0.00000 0.06245 0.95080 D10 0.25111 -0.00029 -0.06961 0.00000 -0.06968 0.18142 D11 -1.83015 -0.00245 -0.06179 0.00000 -0.06191 -1.89206 D12 2.25754 -0.00081 -0.06612 0.00000 -0.06629 2.19125 D13 2.18384 0.00118 -0.07021 0.00000 -0.07015 2.11369 D14 0.10258 -0.00099 -0.06239 0.00000 -0.06237 0.04021 D15 -2.09290 0.00065 -0.06672 0.00000 -0.06676 -2.15967 D16 -2.09129 0.00046 -0.07189 0.00000 -0.07170 -2.16299 D17 2.11063 -0.00170 -0.06407 0.00000 -0.06392 2.04671 D18 -0.08485 -0.00006 -0.06840 0.00000 -0.06831 -0.15317 D19 -1.21667 0.00000 0.04602 0.00000 0.04580 -1.17087 D20 0.82564 0.00043 0.04225 0.00000 0.04197 0.86761 D21 2.93720 -0.00032 0.03841 0.00000 0.03799 2.97520 D22 1.11554 0.00031 0.05149 0.00000 0.05165 1.16719 D23 -3.12533 0.00074 0.04772 0.00000 0.04782 -3.07752 D24 -1.01377 -0.00002 0.04388 0.00000 0.04384 -0.96993 D25 3.10875 0.00015 0.04860 0.00000 0.04873 -3.12570 D26 -1.13212 0.00057 0.04483 0.00000 0.04490 -1.08722 D27 0.97944 -0.00018 0.04099 0.00000 0.04092 1.02037 D28 -1.05231 0.00006 0.00800 0.00000 0.00773 -1.04457 D29 1.05371 0.00002 0.01339 0.00000 0.01326 1.06697 D30 3.05173 -0.00007 0.01071 0.00000 0.01057 3.06229 D31 -3.10320 0.00085 0.00633 0.00000 0.00620 -3.09700 D32 -0.99718 0.00082 0.01172 0.00000 0.01173 -0.98545 D33 1.00084 0.00072 0.00904 0.00000 0.00903 1.00987 D34 1.15901 0.00001 0.00168 0.00000 0.00155 1.16057 D35 -3.01815 -0.00003 0.00706 0.00000 0.00708 -3.01107 D36 -1.02014 -0.00012 0.00439 0.00000 0.00438 -1.01575 D37 2.33198 -0.00065 0.03281 0.00000 0.03266 2.36464 D38 -1.88081 0.00062 0.02842 0.00000 0.02860 -1.85221 D39 0.17933 0.00011 0.02986 0.00000 0.02985 0.20918 D40 -1.84572 0.00149 -0.03673 0.00000 -0.03648 -1.88220 D41 2.26700 0.00066 -0.02820 0.00000 -0.02841 2.23860 D42 0.24234 -0.00026 -0.02960 0.00000 -0.02957 0.21277 D43 0.32741 -0.00024 -0.03504 0.00000 -0.03502 0.29239 D44 -1.79133 -0.00008 -0.03187 0.00000 -0.03183 -1.82316 D45 2.45940 0.00011 -0.02889 0.00000 -0.02881 2.43058 D46 -1.74744 -0.00016 -0.03914 0.00000 -0.03921 -1.78665 D47 2.41701 0.00000 -0.03598 0.00000 -0.03602 2.38099 D48 0.38455 0.00019 -0.03300 0.00000 -0.03300 0.35154 D49 2.48295 0.00019 -0.03739 0.00000 -0.03743 2.44552 D50 0.36422 0.00035 -0.03423 0.00000 -0.03424 0.32998 D51 -1.66824 0.00054 -0.03124 0.00000 -0.03123 -1.69947 D52 0.70187 -0.00021 0.01614 0.00000 0.01633 0.71821 D53 -1.39926 -0.00019 0.00331 0.00000 0.00334 -1.39592 D54 2.84182 0.00029 0.00940 0.00000 0.00951 2.85133 D55 2.83882 -0.00039 0.01492 0.00000 0.01504 2.85386 D56 0.73768 -0.00037 0.00209 0.00000 0.00205 0.73973 D57 -1.30442 0.00011 0.00817 0.00000 0.00822 -1.29620 D58 -1.41488 -0.00033 0.00906 0.00000 0.00914 -1.40573 D59 2.76717 -0.00031 -0.00377 0.00000 -0.00385 2.76332 D60 0.72507 0.00017 0.00231 0.00000 0.00232 0.72739 D61 -1.00208 0.00055 0.04132 0.00000 0.04132 -0.96077 D62 1.07578 0.00139 0.03308 0.00000 0.03301 1.10879 D63 -3.10272 0.00083 0.03286 0.00000 0.03259 -3.07013 D64 1.12572 0.00016 0.05186 0.00000 0.05199 1.17770 D65 -3.07961 0.00100 0.04362 0.00000 0.04368 -3.03593 D66 -0.97492 0.00044 0.04340 0.00000 0.04326 -0.93166 D67 3.13359 -0.00028 0.04675 0.00000 0.04682 -3.10277 D68 -1.07173 0.00056 0.03852 0.00000 0.03851 -1.03322 D69 1.03296 -0.00001 0.03830 0.00000 0.03810 1.07105 D70 1.00820 0.00016 0.01542 0.00000 0.01544 1.02364 D71 3.08791 0.00060 0.01307 0.00000 0.01309 3.10099 D72 -1.06820 0.00008 0.01653 0.00000 0.01655 -1.05165 D73 -1.09659 0.00003 0.01864 0.00000 0.01841 -1.07818 D74 0.98312 0.00047 0.01629 0.00000 0.01606 0.99918 D75 3.11020 -0.00005 0.01975 0.00000 0.01952 3.12973 D76 -3.09074 -0.00056 0.02242 0.00000 0.02263 -3.06810 D77 -1.01103 -0.00011 0.02007 0.00000 0.02028 -0.99074 D78 1.11605 -0.00063 0.02354 0.00000 0.02375 1.13980 D79 -1.19677 -0.00084 0.02720 0.00000 0.02711 -1.16966 D80 2.11800 -0.00165 0.01402 0.00000 0.01413 2.13213 D81 0.88835 -0.00193 0.03230 0.00000 0.03253 0.92089 D82 -2.08006 -0.00274 0.01912 0.00000 0.01955 -2.06051 D83 2.93811 0.00005 0.02679 0.00000 0.02679 2.96491 D84 -0.03030 -0.00077 0.01361 0.00000 0.01381 -0.01649 D85 2.07541 0.00115 0.00318 0.00000 0.00350 2.07891 D86 -0.86216 0.00171 -0.00215 0.00000 -0.00195 -0.86411 D87 -0.03302 0.00041 -0.00764 0.00000 -0.00758 -0.04061 D88 -2.97059 0.00097 -0.01297 0.00000 -0.01303 -2.98362 D89 -2.14335 -0.00049 -0.00296 0.00000 -0.00278 -2.14613 D90 1.20227 0.00007 -0.00829 0.00000 -0.00823 1.19404 D91 -0.65402 0.00019 -0.01900 0.00000 -0.01905 -0.67307 D92 1.46160 0.00009 -0.02190 0.00000 -0.02192 1.43969 D93 -2.74916 0.00015 -0.02259 0.00000 -0.02261 -2.77177 D94 0.89299 -0.00021 0.00202 0.00000 0.00203 0.89503 D95 -1.21398 -0.00013 0.00289 0.00000 0.00290 -1.21108 D96 2.93555 -0.00002 0.00970 0.00000 0.00972 2.94527 D97 -1.21502 -0.00011 0.00352 0.00000 0.00352 -1.21150 D98 2.96119 -0.00002 0.00440 0.00000 0.00438 2.96557 D99 0.82754 0.00008 0.01120 0.00000 0.01120 0.83874 D100 2.93474 0.00002 0.00885 0.00000 0.00886 2.94360 D101 0.82777 0.00010 0.00973 0.00000 0.00972 0.83749 D102 -1.30589 0.00021 0.01653 0.00000 0.01654 -1.28935 D103 -2.31177 0.00411 0.04391 0.00000 0.04366 -2.26811 D104 1.92733 0.00113 0.04042 0.00000 0.04028 1.96760 D105 -0.07875 0.00202 0.04727 0.00000 0.04718 -0.03157 D106 1.00522 0.00392 0.03074 0.00000 0.03069 1.03591 D107 -1.03887 0.00095 0.02725 0.00000 0.02731 -1.01155 D108 -3.04494 0.00184 0.03410 0.00000 0.03422 -3.01072 D109 -0.69656 0.00035 0.01932 0.00000 0.01932 -0.67724 D110 1.42068 0.00029 0.01633 0.00000 0.01634 1.43702 D111 -2.79049 0.00002 0.01421 0.00000 0.01422 -2.77627 D112 1.95288 0.00007 -0.00088 0.00000 -0.00079 1.95209 D113 -0.84983 -0.00121 -0.00961 0.00000 -0.00960 -0.85944 D114 -0.15301 0.00107 0.00047 0.00000 0.00054 -0.15247 D115 -2.95573 -0.00022 -0.00826 0.00000 -0.00827 -2.96400 D116 -2.32012 0.00008 -0.00089 0.00000 -0.00083 -2.32095 D117 1.16035 -0.00121 -0.00963 0.00000 -0.00964 1.15071 D118 -1.22905 -0.00233 -0.00854 0.00000 -0.00844 -1.23749 D119 0.87410 0.00104 0.00146 0.00000 0.00149 0.87559 D120 2.96798 -0.00033 -0.00586 0.00000 -0.00581 2.96217 D121 0.90566 -0.00298 -0.01109 0.00000 -0.01103 0.89464 D122 3.00882 0.00038 -0.00109 0.00000 -0.00110 3.00771 D123 -1.18050 -0.00098 -0.00841 0.00000 -0.00839 -1.18889 D124 3.01047 -0.00201 -0.00739 0.00000 -0.00733 3.00314 D125 -1.16957 0.00135 0.00261 0.00000 0.00260 -1.16697 D126 0.92431 -0.00002 -0.00471 0.00000 -0.00470 0.91961 D127 0.93992 0.00000 -0.01739 0.00000 -0.01741 0.92251 D128 3.04545 -0.00005 -0.01838 0.00000 -0.01841 3.02704 D129 -1.16711 0.00013 -0.01777 0.00000 -0.01779 -1.18490 D130 -0.97572 -0.00011 -0.01538 0.00000 -0.01537 -0.99109 D131 1.12980 -0.00016 -0.01638 0.00000 -0.01637 1.11344 D132 -3.08275 0.00002 -0.01576 0.00000 -0.01575 -3.09850 D133 -3.11974 -0.00009 -0.01778 0.00000 -0.01777 -3.13751 D134 -1.01422 -0.00014 -0.01877 0.00000 -0.01876 -1.03298 D135 1.05641 0.00004 -0.01816 0.00000 -0.01814 1.03827 D136 -2.93759 -0.00029 0.00172 0.00000 0.00172 -2.93587 D137 1.27663 -0.00040 -0.00032 0.00000 -0.00032 1.27631 D138 -0.82633 -0.00021 0.00285 0.00000 0.00285 -0.82348 D139 -1.09722 0.00050 0.00093 0.00000 0.00091 -1.09631 D140 3.11701 0.00038 -0.00111 0.00000 -0.00113 3.11587 D141 1.01405 0.00058 0.00206 0.00000 0.00204 1.01608 D142 1.08665 -0.00011 0.00271 0.00000 0.00273 1.08938 D143 -0.98231 -0.00023 0.00068 0.00000 0.00069 -0.98162 D144 -3.08527 -0.00003 0.00384 0.00000 0.00386 -3.08141 D145 1.26971 -0.00074 0.00446 0.00000 0.00458 1.27429 D146 -0.74219 -0.00060 0.00042 0.00000 0.00050 -0.74170 D147 -2.88982 -0.00174 0.00323 0.00000 0.00333 -2.88649 D148 -3.00046 0.00144 0.01133 0.00000 0.01138 -2.98908 D149 1.27082 0.00158 0.00729 0.00000 0.00729 1.27811 D150 -0.87681 0.00044 0.01009 0.00000 0.01013 -0.86668 D151 -0.98483 0.00076 0.00329 0.00000 0.00328 -0.98154 D152 -2.99673 0.00090 -0.00075 0.00000 -0.00080 -2.99753 D153 1.13882 -0.00024 0.00205 0.00000 0.00204 1.14086 D154 -2.59424 0.00180 -0.00123 0.00000 -0.00127 -2.59551 D155 0.13766 0.00194 0.00812 0.00000 0.00812 0.14578 D156 0.33717 0.00119 0.00405 0.00000 0.00413 0.34130 D157 3.06908 0.00133 0.01339 0.00000 0.01351 3.08259 D158 2.61503 0.00042 0.01141 0.00000 0.01142 2.62644 D159 -1.58364 0.00027 0.00991 0.00000 0.00991 -1.57373 D160 0.50354 0.00064 0.01229 0.00000 0.01229 0.51583 D161 -0.17059 0.00082 0.00259 0.00000 0.00258 -0.16801 D162 1.91393 0.00067 0.00108 0.00000 0.00108 1.91500 D163 -2.28208 0.00105 0.00346 0.00000 0.00345 -2.27863 D164 2.17545 0.00013 -0.00060 0.00000 -0.00059 2.17486 D165 -1.99404 -0.00014 -0.00503 0.00000 -0.00501 -1.99906 D166 0.07871 -0.00038 -0.01118 0.00000 -0.01114 0.06757 D167 0.05910 0.00011 0.00232 0.00000 0.00231 0.06141 D168 2.17279 -0.00016 -0.00212 0.00000 -0.00211 2.17068 D169 -2.03764 -0.00040 -0.00826 0.00000 -0.00824 -2.04588 D170 -2.03926 0.00020 0.00176 0.00000 0.00174 -2.03752 D171 0.07443 -0.00007 -0.00268 0.00000 -0.00268 0.07175 D172 2.14718 -0.00031 -0.00882 0.00000 -0.00881 2.13838 D173 -0.60613 0.00018 0.00615 0.00000 0.00611 -0.60002 D174 1.51898 -0.00165 0.00859 0.00000 0.00860 1.52758 D175 -2.67548 0.00016 0.00884 0.00000 0.00883 -2.66664 D176 -2.70010 0.00023 -0.00449 0.00000 -0.00451 -2.70461 D177 -0.57499 -0.00160 -0.00205 0.00000 -0.00202 -0.57701 D178 1.51373 0.00020 -0.00180 0.00000 -0.00178 1.51195 D179 1.48279 0.00035 0.00215 0.00000 0.00211 1.48490 D180 -2.67528 -0.00149 0.00458 0.00000 0.00460 -2.67068 D181 -0.58656 0.00032 0.00483 0.00000 0.00483 -0.58172 Item Value Threshold Converged? Maximum Force 0.004602 0.000450 NO RMS Force 0.001091 0.000300 NO Maximum Displacement 0.279427 0.001800 NO RMS Displacement 0.066832 0.001200 NO Predicted change in Energy=-6.309289D-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 -0.863964 0.144619 -0.653431 2 6 0 -2.396339 0.159780 -0.338068 3 6 0 -2.977689 1.558803 -0.640886 4 6 0 -2.336673 2.705476 0.177424 5 6 0 -1.000545 2.298984 0.810183 6 6 0 -0.088586 1.447803 -0.122353 7 1 0 -0.842464 0.250721 -1.746613 8 6 0 -0.164166 -1.207847 -0.352508 9 16 0 -3.258126 -1.059783 -1.492333 10 6 0 -4.344168 -1.855160 -0.249605 11 1 0 -2.813790 1.734221 -1.709690 12 1 0 -4.059613 1.526711 -0.492641 13 1 0 -3.012330 3.028695 0.975596 14 1 0 -2.198318 3.572021 -0.477040 15 1 0 -1.175482 1.720631 1.718235 16 1 0 -0.449631 3.196636 1.118080 17 6 0 0.296201 2.305699 -1.343297 18 6 0 1.128288 1.091115 0.795570 19 6 0 -3.539272 -1.994309 1.035947 20 16 0 -2.821304 -0.351747 1.421068 21 6 0 3.661743 -0.551055 -0.673217 22 1 0 -5.240802 -1.251532 -0.085768 23 1 0 -4.637990 -2.829727 -0.651156 24 1 0 -2.744955 -2.736737 0.921866 25 1 0 -4.174050 -2.277910 1.880907 26 1 0 -0.602703 2.583207 -1.901644 27 8 0 0.875596 0.578931 1.876692 28 6 0 2.582131 1.527533 0.509775 29 1 0 0.794204 3.233286 -1.046128 30 1 0 -0.158469 -1.397149 0.722247 31 1 0 -0.761059 -1.994852 -0.823102 32 6 0 1.224622 -1.151147 -0.914994 33 6 0 2.380111 -1.260153 -0.246431 34 1 0 1.270185 -0.811488 -1.949158 35 1 0 0.948556 1.765693 -2.032548 36 6 0 2.562582 -1.640948 1.212589 37 1 0 1.617267 -1.668846 1.752298 38 1 0 3.009360 -2.639541 1.291262 39 6 0 3.516567 -0.533818 1.761633 40 1 0 3.089794 -0.027830 2.626982 41 1 0 4.483772 -0.948227 2.057432 42 6 0 3.697346 0.429612 0.558612 43 1 0 2.803488 2.233824 1.319551 44 1 0 2.661833 2.084988 -0.421935 45 1 0 4.655948 0.961004 0.597112 46 6 0 3.634666 0.145279 -2.036766 47 1 0 2.799623 0.834810 -2.151460 48 1 0 4.559631 0.713332 -2.183290 49 1 0 3.566522 -0.590730 -2.844577 50 6 0 4.898537 -1.481415 -0.670294 51 1 0 5.815898 -0.892131 -0.776298 52 1 0 4.843289 -2.172465 -1.517665 53 1 0 4.990064 -2.080678 0.236549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4400334 0.1576540 0.1469718 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2532.0831877481 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2532.0027152735 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= 1.33D-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= 0.999852 0.017102 -0.001669 0.000172 Ang= 1.97 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 -0.019157 0.001788 -0.000282 Ang= -2.21 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= 26534028. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2973. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1367 1208. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2973. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1068 503. Error on total polarization charges = 0.01156 SCF Done: E(RB3LYP) = -1651.88182889 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 -0.000010239 0.000140903 -0.000547736 2 6 -0.000579120 0.000078123 0.000743012 3 6 -0.000003950 0.001938584 0.000138443 4 6 -0.000689140 0.000077312 -0.000870662 5 6 -0.000355126 -0.000665641 0.000277299 6 6 0.000710005 -0.000592198 0.001189523 7 1 -0.001220980 0.000013703 0.000078488 8 6 0.001995695 0.000438891 -0.001838188 9 16 -0.000631503 0.000808950 0.000934244 10 6 0.000195038 0.000620299 0.000167355 11 1 -0.000039262 -0.000336347 0.000212952 12 1 0.000459442 -0.000502353 0.000345271 13 1 -0.000054575 0.000206902 -0.000364589 14 1 0.000443614 0.000027150 -0.000123096 15 1 0.000170123 0.000517708 0.000072205 16 1 0.000077187 0.000356279 -0.000315438 17 6 -0.000006527 0.000885907 -0.000442502 18 6 -0.001490392 -0.002646253 -0.000354223 19 6 -0.000579614 -0.000562189 -0.000286742 20 16 0.000062276 -0.000912691 0.000008930 21 6 0.000339957 -0.000542486 -0.000504176 22 1 -0.000179708 -0.000164064 0.000058396 23 1 -0.000226203 0.000022973 0.000150485 24 1 0.000223484 0.000060141 0.000246023 25 1 0.000147712 -0.000074332 0.000178084 26 1 -0.000755142 -0.000233218 0.000565213 27 8 0.002161310 0.002440457 -0.000179606 28 6 0.000152332 -0.000101260 -0.000412497 29 1 -0.000117817 0.000207010 0.000586210 30 1 0.000219452 -0.000412813 -0.000019906 31 1 -0.000342917 -0.000022660 -0.000851918 32 6 0.000303799 -0.001152603 0.000004087 33 6 -0.001955216 0.001115849 0.000233087 34 1 0.000232763 0.000035687 0.000345566 35 1 -0.000619038 -0.000034936 0.000054535 36 6 0.001217226 -0.000154605 0.000112604 37 1 0.000043710 0.000368743 -0.000023315 38 1 0.000006591 -0.000326344 0.000359166 39 6 -0.000545644 -0.000735915 0.000110893 40 1 0.000054003 -0.000120168 -0.000165302 41 1 -0.000043898 0.000210943 -0.000105110 42 6 0.000594564 -0.000062418 -0.000903331 43 1 -0.000010222 -0.000133840 0.000359663 44 1 0.000274011 -0.000311284 0.000150860 45 1 -0.000375803 0.000050095 -0.000055677 46 6 0.000180221 0.000288906 0.000373026 47 1 0.000687676 -0.000224510 0.000087562 48 1 0.000112096 -0.000107685 -0.000035055 49 1 0.000006180 -0.000019166 -0.000168128 50 6 0.000260411 0.000123693 0.000250054 51 1 -0.000130483 0.000026774 0.000135815 52 1 -0.000080196 0.000062449 -0.000009602 53 1 -0.000288163 0.000027551 0.000047748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002646253 RMS 0.000620004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002613974 RMS 0.000532696 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.00230 0.00232 0.00279 0.00312 Eigenvalues --- 0.00381 0.00439 0.00508 0.00554 0.00719 Eigenvalues --- 0.00892 0.01053 0.01315 0.01488 0.01624 Eigenvalues --- 0.01853 0.02042 0.02426 0.02715 0.02930 Eigenvalues --- 0.03467 0.03523 0.03584 0.03812 0.04048 Eigenvalues --- 0.04200 0.04288 0.04438 0.04469 0.04675 Eigenvalues --- 0.04795 0.04835 0.04859 0.04936 0.05062 Eigenvalues --- 0.05197 0.05235 0.05240 0.05280 0.05442 Eigenvalues --- 0.05540 0.05564 0.05590 0.05594 0.05607 Eigenvalues --- 0.05764 0.05832 0.05933 0.06117 0.06324 Eigenvalues --- 0.06412 0.06864 0.06983 0.07345 0.07554 Eigenvalues --- 0.08103 0.08347 0.08485 0.08534 0.08576 Eigenvalues --- 0.08581 0.08649 0.09190 0.09482 0.09834 Eigenvalues --- 0.10023 0.10238 0.10282 0.10425 0.10878 Eigenvalues --- 0.10950 0.11061 0.11489 0.11963 0.12277 Eigenvalues --- 0.12757 0.13764 0.15417 0.15683 0.15925 Eigenvalues --- 0.15941 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.17095 0.17879 Eigenvalues --- 0.19162 0.19413 0.19975 0.20372 0.20499 Eigenvalues --- 0.21007 0.21867 0.22252 0.23186 0.24283 Eigenvalues --- 0.24482 0.24687 0.25393 0.25439 0.25547 Eigenvalues --- 0.25990 0.26298 0.26943 0.26997 0.27191 Eigenvalues --- 0.27807 0.27956 0.28170 0.28427 0.28796 Eigenvalues --- 0.28915 0.29064 0.29715 0.29930 0.29961 Eigenvalues --- 0.32042 0.33299 0.33625 0.33673 0.33752 Eigenvalues --- 0.33754 0.33951 0.33960 0.33990 0.34025 Eigenvalues --- 0.34042 0.34072 0.34079 0.34091 0.34102 Eigenvalues --- 0.34144 0.34165 0.34174 0.34185 0.34195 Eigenvalues --- 0.34283 0.34338 0.34349 0.34361 0.34419 Eigenvalues --- 0.34733 0.34862 0.34967 0.35016 0.35128 Eigenvalues --- 0.35573 0.54188 0.86632 RFO step: Lambda=-1.47426062D-03 EMin= 1.55206247D-03 Quartic linear search produced a step of -0.01125. Iteration 1 RMS(Cart)= 0.05543982 RMS(Int)= 0.00140083 Iteration 2 RMS(Cart)= 0.00209358 RMS(Int)= 0.00029099 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00029098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95660 -0.00239 -0.00001 -0.00806 -0.00812 2.94847 R2 3.03626 0.00048 -0.00005 0.00828 0.00817 3.04442 R3 2.07592 0.00019 0.00000 0.00066 0.00066 2.07658 R4 2.93330 -0.00147 -0.00003 -0.00215 -0.00225 2.93105 R5 2.91957 -0.00026 -0.00003 0.00038 0.00038 2.91995 R6 3.56670 -0.00103 0.00000 -0.00404 -0.00419 3.56251 R7 3.55390 -0.00096 -0.00003 -0.00169 -0.00186 3.55204 R8 2.92474 -0.00106 0.00002 -0.00578 -0.00570 2.91904 R9 2.07007 0.00034 0.00000 0.00117 0.00117 2.07124 R10 2.06453 0.00006 0.00000 0.00057 0.00057 2.06510 R11 2.89742 -0.00017 0.00002 -0.00071 -0.00066 2.89677 R12 2.06842 0.00011 0.00000 0.00000 0.00001 2.06843 R13 2.06868 0.00004 0.00001 -0.00067 -0.00066 2.06802 R14 2.94325 0.00037 0.00000 0.00293 0.00293 2.94617 R15 2.06115 0.00046 0.00001 -0.00006 -0.00005 2.06110 R16 2.07361 -0.00026 0.00000 -0.00062 -0.00062 2.07299 R17 2.91211 -0.00041 0.00000 -0.00153 -0.00153 2.91059 R18 2.95825 -0.00226 0.00000 -0.00586 -0.00579 2.95246 R19 2.06228 -0.00039 0.00000 -0.00135 -0.00134 2.06094 R20 2.06760 0.00088 0.00000 0.00207 0.00207 2.06967 R21 2.83354 0.00062 0.00001 -0.00076 -0.00082 2.83272 R22 3.46211 -0.00019 -0.00003 0.00245 0.00250 3.46461 R23 2.87826 -0.00066 0.00001 -0.00297 -0.00281 2.87545 R24 2.06591 -0.00017 0.00000 -0.00089 -0.00088 2.06503 R25 2.06781 -0.00004 0.00000 -0.00055 -0.00054 2.06726 R26 2.06732 -0.00061 0.00001 -0.00208 -0.00208 2.06525 R27 2.06727 0.00054 -0.00001 0.00221 0.00221 2.06948 R28 2.06339 0.00057 0.00001 0.00042 0.00043 2.06382 R29 2.31058 0.00255 -0.00002 0.00491 0.00489 2.31547 R30 2.91888 -0.00082 0.00002 -0.00278 -0.00270 2.91618 R31 3.46486 -0.00032 -0.00001 -0.00105 -0.00097 3.46388 R32 2.06591 -0.00022 0.00000 -0.00100 -0.00100 2.06491 R33 2.06779 -0.00007 0.00000 -0.00071 -0.00070 2.06708 R34 2.88302 -0.00031 -0.00002 0.00146 0.00126 2.88428 R35 2.97617 -0.00052 -0.00004 0.00368 0.00348 2.97965 R36 2.89374 0.00022 -0.00001 0.00144 0.00143 2.89517 R37 2.92465 0.00033 -0.00001 0.00173 0.00172 2.92637 R38 2.95881 -0.00056 0.00000 -0.00115 -0.00105 2.95775 R39 2.07318 0.00018 0.00000 0.00059 0.00059 2.07377 R40 2.05728 0.00036 -0.00001 0.00143 0.00143 2.05871 R41 2.53111 0.00073 0.00000 0.00043 0.00035 2.53147 R42 2.05879 -0.00001 0.00000 0.00007 0.00007 2.05886 R43 2.87029 -0.00026 -0.00001 0.00044 0.00047 2.87076 R44 2.05771 0.00020 -0.00001 0.00170 0.00169 2.05939 R45 2.07267 -0.00025 0.00001 -0.00164 -0.00163 2.07104 R46 2.95020 -0.00001 0.00000 -0.00322 -0.00299 2.94721 R47 2.05884 -0.00007 0.00000 -0.00008 -0.00008 2.05875 R48 2.06553 0.00009 0.00001 -0.00055 -0.00054 2.06499 R49 2.93251 -0.00035 0.00000 -0.00229 -0.00222 2.93029 R50 2.07249 0.00007 0.00000 -0.00019 -0.00019 2.07230 R51 2.05790 0.00071 0.00001 0.00060 0.00061 2.05851 R52 2.06984 -0.00004 0.00000 0.00030 0.00030 2.07014 R53 2.06915 0.00012 0.00000 0.00024 0.00024 2.06939 R54 2.07013 0.00016 0.00000 -0.00011 -0.00011 2.07002 R55 2.06892 0.00002 0.00000 0.00046 0.00046 2.06937 R56 2.06132 0.00008 0.00001 -0.00085 -0.00084 2.06048 A1 1.98032 0.00009 0.00003 -0.00446 -0.00452 1.97580 A2 1.79140 0.00075 -0.00001 0.00802 0.00792 1.79932 A3 1.99426 -0.00137 -0.00002 -0.00612 -0.00575 1.98852 A4 1.81434 -0.00002 -0.00003 0.00442 0.00459 1.81893 A5 2.00982 0.00114 0.00002 0.00791 0.00756 2.01738 A6 1.84237 -0.00055 -0.00001 -0.00899 -0.00898 1.83339 A7 1.91539 0.00095 -0.00006 0.00665 0.00637 1.92176 A8 1.89407 -0.00137 0.00004 -0.01342 -0.01327 1.88080 A9 1.99021 -0.00006 -0.00002 0.00015 0.00023 1.99044 A10 1.86862 0.00084 -0.00001 0.01145 0.01171 1.88032 A11 1.92262 -0.00065 0.00000 -0.00059 -0.00047 1.92215 A12 1.86828 0.00031 0.00004 -0.00397 -0.00436 1.86392 A13 1.99481 -0.00028 -0.00001 -0.00284 -0.00306 1.99175 A14 1.85453 0.00020 0.00002 -0.00068 -0.00062 1.85392 A15 1.89594 0.00050 0.00000 0.00749 0.00754 1.90348 A16 1.91268 -0.00011 0.00004 -0.00647 -0.00640 1.90628 A17 1.93926 -0.00017 -0.00001 0.00064 0.00070 1.93996 A18 1.86009 -0.00012 -0.00003 0.00215 0.00209 1.86217 A19 1.96352 -0.00014 0.00003 -0.00041 -0.00055 1.96296 A20 1.92695 -0.00017 0.00000 -0.00343 -0.00342 1.92354 A21 1.89940 0.00003 0.00003 -0.00291 -0.00279 1.89660 A22 1.89154 0.00014 -0.00004 0.00254 0.00257 1.89411 A23 1.92458 0.00018 0.00002 0.00122 0.00127 1.92585 A24 1.85483 -0.00004 -0.00004 0.00321 0.00314 1.85797 A25 1.99111 0.00057 0.00007 0.00072 0.00054 1.99165 A26 1.92239 -0.00051 0.00002 -0.00747 -0.00748 1.91490 A27 1.91392 0.00012 -0.00004 0.00598 0.00600 1.91992 A28 1.87821 -0.00014 0.00005 -0.00876 -0.00864 1.86957 A29 1.89769 0.00002 -0.00007 0.00988 0.00981 1.90749 A30 1.85531 -0.00009 -0.00004 -0.00051 -0.00053 1.85479 A31 1.93756 -0.00084 0.00002 -0.00164 -0.00188 1.93569 A32 1.88615 0.00054 -0.00005 0.00968 0.00967 1.89582 A33 1.96507 0.00022 0.00007 -0.00560 -0.00573 1.95935 A34 1.89266 0.00138 -0.00005 0.01669 0.01655 1.90922 A35 1.80143 0.00005 -0.00001 -0.00131 -0.00115 1.80028 A36 1.97940 -0.00135 0.00003 -0.01744 -0.01728 1.96212 A37 1.92241 0.00041 0.00006 -0.00510 -0.00512 1.91729 A38 1.87276 0.00111 -0.00006 0.01096 0.01128 1.88404 A39 1.88798 -0.00261 0.00004 -0.01694 -0.01746 1.87051 A40 1.87723 -0.00040 -0.00003 0.00472 0.00460 1.88183 A41 1.95106 0.00115 0.00001 0.00344 0.00360 1.95466 A42 1.95103 0.00039 -0.00002 0.00330 0.00336 1.95438 A43 1.70758 -0.00010 -0.00007 0.01085 0.00988 1.71746 A44 1.87436 -0.00012 -0.00001 0.00197 0.00175 1.87611 A45 1.92638 -0.00010 0.00000 -0.00151 -0.00145 1.92493 A46 1.87226 0.00004 0.00006 -0.00680 -0.00667 1.86558 A47 1.93625 0.00019 -0.00002 0.00326 0.00320 1.93946 A48 1.95009 -0.00009 0.00001 -0.00175 -0.00162 1.94847 A49 1.90343 0.00007 -0.00003 0.00437 0.00431 1.90774 A50 1.91816 0.00121 -0.00004 0.01283 0.01279 1.93095 A51 1.95033 -0.00034 0.00001 -0.00325 -0.00327 1.94706 A52 1.95410 -0.00046 0.00002 -0.00609 -0.00608 1.94802 A53 1.87298 -0.00016 0.00000 0.00169 0.00167 1.87466 A54 1.86941 -0.00032 0.00000 -0.00129 -0.00128 1.86813 A55 1.89530 0.00008 0.00001 -0.00362 -0.00365 1.89165 A56 2.04122 0.00034 -0.00002 -0.00167 -0.00473 2.03649 A57 2.16372 -0.00259 0.00003 -0.01906 -0.02098 2.14275 A58 2.06744 0.00220 0.00001 0.00219 -0.00100 2.06645 A59 1.87798 0.00012 0.00002 -0.00397 -0.00420 1.87378 A60 1.93685 0.00013 -0.00004 0.00684 0.00681 1.94365 A61 1.94859 0.00003 0.00001 -0.00175 -0.00167 1.94692 A62 1.92388 -0.00024 0.00000 -0.00090 -0.00082 1.92306 A63 1.87250 -0.00010 0.00005 -0.00610 -0.00599 1.86651 A64 1.90294 0.00004 -0.00004 0.00529 0.00521 1.90815 A65 1.70689 -0.00016 0.00000 -0.00300 -0.00386 1.70303 A66 1.66052 0.00026 0.00000 0.00457 0.00449 1.66501 A67 2.03264 -0.00009 -0.00002 -0.00059 -0.00062 2.03202 A68 1.97295 -0.00014 -0.00001 0.00377 0.00383 1.97678 A69 1.99733 -0.00036 0.00000 -0.00602 -0.00601 1.99132 A70 1.93347 -0.00024 0.00000 -0.00112 -0.00110 1.93237 A71 1.86416 0.00048 0.00003 -0.00040 -0.00042 1.86374 A72 2.05614 0.00010 0.00013 -0.00893 -0.00904 2.04711 A73 1.80826 0.00004 0.00002 0.00216 0.00211 1.81037 A74 1.95189 -0.00004 -0.00006 0.00128 0.00140 1.95329 A75 1.85949 0.00054 -0.00004 0.00846 0.00857 1.86806 A76 1.91093 -0.00044 -0.00002 -0.00306 -0.00311 1.90782 A77 1.86218 -0.00014 -0.00005 0.00203 0.00196 1.86414 A78 2.22521 0.00121 -0.00001 0.00170 0.00205 2.22726 A79 1.98954 -0.00053 0.00000 -0.00169 -0.00197 1.98757 A80 2.05229 -0.00070 0.00002 -0.00412 -0.00445 2.04784 A81 2.14988 -0.00092 0.00002 -0.01065 -0.01115 2.13872 A82 1.85910 0.00008 -0.00003 0.00848 0.00833 1.86743 A83 2.21870 0.00075 0.00003 -0.00531 -0.00492 2.21378 A84 1.95869 0.00029 -0.00002 0.00599 0.00603 1.96472 A85 1.92420 -0.00013 0.00002 -0.00585 -0.00581 1.91839 A86 1.80641 -0.00010 -0.00002 0.00417 0.00401 1.81042 A87 1.87000 0.00008 -0.00001 0.00230 0.00227 1.87227 A88 1.95449 0.00002 0.00001 -0.00084 -0.00086 1.95364 A89 1.95144 -0.00017 0.00002 -0.00602 -0.00594 1.94551 A90 1.94907 -0.00015 0.00006 -0.00779 -0.00771 1.94136 A91 1.94661 -0.00006 -0.00002 0.00049 0.00048 1.94709 A92 1.81195 0.00010 0.00001 0.00130 0.00119 1.81314 A93 1.88363 0.00004 -0.00006 0.00582 0.00576 1.88940 A94 1.95308 -0.00003 0.00006 -0.00706 -0.00701 1.94607 A95 1.91994 0.00011 -0.00005 0.00705 0.00705 1.92699 A96 1.97810 -0.00043 -0.00002 0.00086 0.00089 1.97899 A97 1.78967 -0.00004 -0.00001 0.00745 0.00738 1.79705 A98 1.92722 -0.00002 0.00001 -0.00591 -0.00596 1.92126 A99 1.95687 0.00056 0.00010 -0.00522 -0.00517 1.95170 A100 1.85866 -0.00007 -0.00002 -0.00028 -0.00027 1.85839 A101 1.95565 -0.00001 -0.00006 0.00315 0.00318 1.95884 A102 1.97716 -0.00001 0.00000 0.00000 0.00000 1.97716 A103 1.91773 0.00020 -0.00003 0.00428 0.00426 1.92199 A104 1.93091 -0.00009 0.00002 -0.00287 -0.00285 1.92806 A105 1.88081 -0.00015 0.00001 -0.00215 -0.00214 1.87867 A106 1.87569 0.00003 -0.00001 0.00087 0.00086 1.87656 A107 1.87808 0.00001 0.00001 -0.00021 -0.00020 1.87788 A108 1.92374 0.00006 0.00004 -0.00413 -0.00408 1.91966 A109 1.91522 0.00003 -0.00002 0.00272 0.00270 1.91791 A110 1.98109 0.00036 -0.00001 0.00374 0.00372 1.98481 A111 1.88273 -0.00007 0.00001 -0.00140 -0.00139 1.88135 A112 1.88148 -0.00021 -0.00001 -0.00040 -0.00040 1.88108 A113 1.87645 -0.00021 0.00000 -0.00075 -0.00077 1.87569 D1 0.76539 -0.00008 0.00053 -0.02665 -0.02608 0.73932 D2 2.80188 0.00067 0.00051 -0.01688 -0.01614 2.78574 D3 -1.40089 0.00008 0.00059 -0.03119 -0.03063 -1.43152 D4 -1.18092 -0.00051 0.00055 -0.03442 -0.03394 -1.21486 D5 0.85557 0.00024 0.00053 -0.02465 -0.02401 0.83156 D6 2.93599 -0.00035 0.00061 -0.03895 -0.03850 2.89749 D7 3.11708 0.00030 0.00057 -0.02582 -0.02543 3.09166 D8 -1.12961 0.00105 0.00056 -0.01605 -0.01549 -1.14511 D9 0.95080 0.00046 0.00063 -0.03035 -0.02998 0.92082 D10 0.18142 0.00003 -0.00071 0.03709 0.03637 0.21779 D11 -1.89206 -0.00150 -0.00063 0.01171 0.01112 -1.88094 D12 2.19125 -0.00031 -0.00067 0.03094 0.03023 2.22148 D13 2.11369 0.00094 -0.00072 0.04704 0.04626 2.15995 D14 0.04021 -0.00059 -0.00064 0.02166 0.02101 0.06122 D15 -2.15967 0.00060 -0.00068 0.04089 0.04012 -2.11955 D16 -2.16299 0.00082 -0.00073 0.04287 0.04205 -2.12094 D17 2.04671 -0.00070 -0.00065 0.01749 0.01680 2.06351 D18 -0.15317 0.00049 -0.00070 0.03672 0.03591 -0.11726 D19 -1.17087 -0.00026 0.00047 -0.04829 -0.04781 -1.21868 D20 0.86761 0.00011 0.00043 -0.03917 -0.03865 0.82896 D21 2.97520 -0.00026 0.00040 -0.03846 -0.03812 2.93708 D22 1.16719 -0.00038 0.00052 -0.05329 -0.05291 1.11428 D23 -3.07752 -0.00002 0.00049 -0.04417 -0.04375 -3.12127 D24 -0.96993 -0.00038 0.00045 -0.04346 -0.04322 -1.01315 D25 -3.12570 -0.00017 0.00049 -0.04957 -0.04921 3.10828 D26 -1.08722 0.00020 0.00046 -0.04044 -0.04005 -1.12727 D27 1.02037 -0.00016 0.00042 -0.03974 -0.03952 0.98085 D28 -1.04457 -0.00019 0.00008 -0.01545 -0.01531 -1.05988 D29 1.06697 -0.00036 0.00014 -0.02578 -0.02561 1.04137 D30 3.06229 -0.00016 0.00011 -0.02010 -0.01992 3.04237 D31 -3.09700 0.00045 0.00007 -0.00951 -0.00960 -3.10660 D32 -0.98545 0.00028 0.00012 -0.01985 -0.01990 -1.00535 D33 1.00987 0.00049 0.00009 -0.01416 -0.01421 0.99566 D34 1.16057 -0.00005 0.00002 -0.01089 -0.01074 1.14982 D35 -3.01107 -0.00022 0.00007 -0.02123 -0.02104 -3.03211 D36 -1.01575 -0.00001 0.00004 -0.01554 -0.01535 -1.03110 D37 2.36464 -0.00057 0.00034 -0.07335 -0.07292 2.29172 D38 -1.85221 0.00028 0.00029 -0.06635 -0.06614 -1.91835 D39 0.20918 0.00011 0.00030 -0.06321 -0.06294 0.14624 D40 -1.88220 0.00135 -0.00038 0.08175 0.08127 -1.80093 D41 2.23860 0.00064 -0.00029 0.07330 0.07304 2.31163 D42 0.21277 -0.00018 -0.00030 0.06225 0.06184 0.27461 D43 0.29239 -0.00004 -0.00036 0.03451 0.03418 0.32657 D44 -1.82316 0.00000 -0.00033 0.03397 0.03369 -1.78947 D45 2.43058 0.00011 -0.00030 0.03373 0.03345 2.46403 D46 -1.78665 -0.00003 -0.00040 0.04187 0.04149 -1.74516 D47 2.38099 0.00000 -0.00037 0.04134 0.04100 2.42199 D48 0.35154 0.00012 -0.00034 0.04109 0.04076 0.39230 D49 2.44552 0.00029 -0.00038 0.04286 0.04247 2.48799 D50 0.32998 0.00032 -0.00035 0.04232 0.04198 0.37196 D51 -1.69947 0.00043 -0.00032 0.04208 0.04174 -1.65773 D52 0.71821 -0.00020 0.00016 -0.02561 -0.02541 0.69280 D53 -1.39592 -0.00003 0.00003 -0.00919 -0.00911 -1.40503 D54 2.85133 0.00032 0.00009 -0.00774 -0.00761 2.84372 D55 2.85386 -0.00040 0.00015 -0.02845 -0.02830 2.82557 D56 0.73973 -0.00023 0.00002 -0.01202 -0.01200 0.72774 D57 -1.29620 0.00011 0.00008 -0.01057 -0.01049 -1.30669 D58 -1.40573 -0.00026 0.00009 -0.02247 -0.02235 -1.42808 D59 2.76332 -0.00009 -0.00004 -0.00604 -0.00605 2.75728 D60 0.72739 0.00025 0.00002 -0.00460 -0.00454 0.72284 D61 -0.96077 0.00017 0.00042 -0.01335 -0.01295 -0.97372 D62 1.10879 0.00119 0.00034 0.00785 0.00824 1.11703 D63 -3.07013 0.00030 0.00034 -0.00513 -0.00458 -3.07471 D64 1.17770 -0.00021 0.00053 -0.02884 -0.02839 1.14932 D65 -3.03593 0.00081 0.00044 -0.00764 -0.00719 -3.04312 D66 -0.93166 -0.00008 0.00044 -0.02062 -0.02002 -0.95167 D67 -3.10277 -0.00039 0.00048 -0.02899 -0.02859 -3.13136 D68 -1.03322 0.00063 0.00039 -0.00779 -0.00740 -1.04062 D69 1.07105 -0.00026 0.00039 -0.02076 -0.02022 1.05083 D70 1.02364 0.00000 0.00016 -0.01695 -0.01673 1.00690 D71 3.10099 0.00037 0.00013 -0.00847 -0.00828 3.09272 D72 -1.05165 -0.00011 0.00017 -0.01993 -0.01968 -1.07133 D73 -1.07818 -0.00010 0.00019 -0.03016 -0.03000 -1.10818 D74 0.99918 0.00027 0.00017 -0.02168 -0.02155 0.97763 D75 3.12973 -0.00021 0.00020 -0.03314 -0.03295 3.09678 D76 -3.06810 -0.00026 0.00023 -0.02922 -0.02905 -3.09715 D77 -0.99074 0.00011 0.00020 -0.02074 -0.02059 -1.01133 D78 1.13980 -0.00037 0.00024 -0.03220 -0.03199 1.10781 D79 -1.16966 -0.00021 0.00028 -0.14624 -0.14551 -1.31517 D80 2.13213 0.00001 0.00014 -0.01000 -0.00982 2.12231 D81 0.92089 -0.00107 0.00033 -0.15186 -0.15133 0.76955 D82 -2.06051 -0.00085 0.00019 -0.01561 -0.01564 -2.07616 D83 2.96491 -0.00005 0.00027 -0.14120 -0.14070 2.82421 D84 -0.01649 0.00017 0.00014 -0.00496 -0.00501 -0.02150 D85 2.07891 -0.00035 0.00003 -0.00238 -0.00272 2.07619 D86 -0.86411 -0.00011 -0.00002 0.02313 0.02287 -0.84124 D87 -0.04061 0.00016 -0.00008 0.01315 0.01295 -0.02766 D88 -2.98362 0.00040 -0.00013 0.03866 0.03853 -2.94509 D89 -2.14613 -0.00041 -0.00003 0.00237 0.00207 -2.14406 D90 1.19404 -0.00017 -0.00009 0.02787 0.02766 1.22170 D91 -0.67307 -0.00001 -0.00019 0.04134 0.04134 -0.63173 D92 1.43969 0.00009 -0.00022 0.04565 0.04548 1.48517 D93 -2.77177 0.00015 -0.00023 0.04604 0.04592 -2.72585 D94 0.89503 -0.00008 0.00002 -0.00393 -0.00398 0.89105 D95 -1.21108 0.00006 0.00003 -0.00438 -0.00435 -1.21543 D96 2.94527 -0.00011 0.00010 -0.01476 -0.01471 2.93056 D97 -1.21150 0.00000 0.00004 -0.00526 -0.00522 -1.21672 D98 2.96557 0.00014 0.00004 -0.00571 -0.00559 2.95998 D99 0.83874 -0.00003 0.00011 -0.01609 -0.01595 0.82279 D100 2.94360 -0.00015 0.00009 -0.01195 -0.01190 2.93170 D101 0.83749 -0.00001 0.00010 -0.01240 -0.01227 0.82521 D102 -1.28935 -0.00018 0.00017 -0.02278 -0.02263 -1.31198 D103 -2.26811 0.00093 0.00045 0.00124 0.00184 -2.26628 D104 1.96760 0.00018 0.00041 -0.00607 -0.00548 1.96213 D105 -0.03157 0.00033 0.00048 -0.01020 -0.00957 -0.04114 D106 1.03591 0.00132 0.00031 0.13976 0.14009 1.17600 D107 -1.01155 0.00057 0.00028 0.13244 0.13277 -0.87878 D108 -3.01072 0.00073 0.00035 0.12831 0.12868 -2.88205 D109 -0.67724 0.00010 0.00020 -0.03970 -0.03938 -0.71662 D110 1.43702 0.00018 0.00017 -0.03436 -0.03418 1.40283 D111 -2.77627 0.00005 0.00014 -0.03211 -0.03190 -2.80818 D112 1.95209 0.00021 -0.00001 0.00409 0.00405 1.95614 D113 -0.85944 0.00028 -0.00010 0.02598 0.02584 -0.83360 D114 -0.15247 0.00051 0.00000 0.00858 0.00859 -0.14388 D115 -2.96400 0.00057 -0.00008 0.03048 0.03038 -2.93362 D116 -2.32095 0.00003 -0.00001 0.00629 0.00629 -2.31466 D117 1.15071 0.00010 -0.00010 0.02819 0.02808 1.17879 D118 -1.23749 -0.00060 -0.00009 -0.01713 -0.01710 -1.25458 D119 0.87559 -0.00017 0.00001 -0.01823 -0.01816 0.85743 D120 2.96217 -0.00021 -0.00006 -0.01319 -0.01317 2.94900 D121 0.89464 -0.00070 -0.00011 -0.01746 -0.01753 0.87711 D122 3.00771 -0.00026 -0.00001 -0.01856 -0.01858 2.98913 D123 -1.18889 -0.00030 -0.00009 -0.01352 -0.01360 -1.20249 D124 3.00314 -0.00050 -0.00008 -0.02313 -0.02315 2.97999 D125 -1.16697 -0.00007 0.00003 -0.02424 -0.02421 -1.19118 D126 0.91961 -0.00011 -0.00005 -0.01919 -0.01922 0.90039 D127 0.92251 0.00000 -0.00018 0.02083 0.02061 0.94312 D128 3.02704 -0.00005 -0.00019 0.02114 0.02090 3.04794 D129 -1.18490 0.00004 -0.00018 0.02179 0.02156 -1.16335 D130 -0.99109 -0.00003 -0.00016 0.01946 0.01934 -0.97175 D131 1.11344 -0.00008 -0.00017 0.01976 0.01964 1.13307 D132 -3.09850 0.00001 -0.00016 0.02041 0.02029 -3.07821 D133 -3.13751 0.00016 -0.00018 0.02514 0.02496 -3.11255 D134 -1.03298 0.00011 -0.00019 0.02544 0.02526 -1.00772 D135 1.03827 0.00020 -0.00019 0.02609 0.02591 1.06417 D136 -2.93587 0.00000 0.00002 -0.00313 -0.00310 -2.93897 D137 1.27631 0.00002 0.00000 -0.00058 -0.00056 1.27575 D138 -0.82348 0.00002 0.00003 -0.00406 -0.00403 -0.82750 D139 -1.09631 0.00011 0.00001 0.00366 0.00366 -1.09265 D140 3.11587 0.00013 -0.00001 0.00622 0.00619 3.12206 D141 1.01608 0.00013 0.00002 0.00273 0.00273 1.01881 D142 1.08938 -0.00017 0.00003 -0.00483 -0.00479 1.08459 D143 -0.98162 -0.00014 0.00001 -0.00227 -0.00226 -0.98388 D144 -3.08141 -0.00015 0.00004 -0.00576 -0.00572 -3.08713 D145 1.27429 -0.00005 0.00004 -0.00076 -0.00051 1.27379 D146 -0.74170 -0.00010 0.00000 -0.00729 -0.00699 -0.74869 D147 -2.88649 -0.00039 0.00003 -0.00781 -0.00759 -2.89408 D148 -2.98908 0.00045 0.00011 0.00294 0.00309 -2.98599 D149 1.27811 0.00040 0.00007 -0.00359 -0.00339 1.27472 D150 -0.86668 0.00010 0.00010 -0.00410 -0.00399 -0.87067 D151 -0.98154 0.00035 0.00003 0.00829 0.00839 -0.97316 D152 -2.99753 0.00030 -0.00001 0.00176 0.00190 -2.99563 D153 1.14086 0.00001 0.00002 0.00124 0.00131 1.14217 D154 -2.59551 0.00011 -0.00001 0.02734 0.02725 -2.56826 D155 0.14578 -0.00020 0.00008 0.00306 0.00310 0.14888 D156 0.34130 -0.00012 0.00004 0.00130 0.00117 0.34248 D157 3.08259 -0.00043 0.00014 -0.02297 -0.02297 3.05962 D158 2.62644 -0.00030 0.00012 -0.01641 -0.01641 2.61003 D159 -1.57373 -0.00010 0.00010 -0.01355 -0.01356 -1.58729 D160 0.51583 -0.00041 0.00013 -0.02112 -0.02109 0.49474 D161 -0.16801 0.00019 0.00003 0.00778 0.00797 -0.16004 D162 1.91500 0.00039 0.00001 0.01063 0.01082 1.92582 D163 -2.27863 0.00008 0.00004 0.00306 0.00329 -2.27534 D164 2.17486 0.00017 -0.00001 -0.00207 -0.00207 2.17279 D165 -1.99906 0.00008 -0.00005 0.00031 0.00028 -1.99878 D166 0.06757 0.00023 -0.00011 0.00965 0.00956 0.07713 D167 0.06141 -0.00012 0.00002 -0.01138 -0.01134 0.05007 D168 2.17068 -0.00022 -0.00002 -0.00900 -0.00899 2.16169 D169 -2.04588 -0.00007 -0.00008 0.00034 0.00029 -2.04559 D170 -2.03752 -0.00012 0.00002 -0.00953 -0.00952 -2.04704 D171 0.07175 -0.00022 -0.00003 -0.00714 -0.00717 0.06458 D172 2.13838 -0.00006 -0.00009 0.00219 0.00211 2.14049 D173 -0.60002 -0.00001 0.00006 0.00471 0.00477 -0.59524 D174 1.52758 -0.00025 0.00009 0.00765 0.00771 1.53529 D175 -2.66664 0.00005 0.00009 0.00585 0.00597 -2.66067 D176 -2.70461 0.00013 -0.00005 0.01693 0.01689 -2.68771 D177 -0.57701 -0.00012 -0.00002 0.01987 0.01983 -0.55717 D178 1.51195 0.00018 -0.00002 0.01808 0.01809 1.53005 D179 1.48490 0.00003 0.00002 0.00945 0.00948 1.49438 D180 -2.67068 -0.00022 0.00005 0.01239 0.01241 -2.65827 D181 -0.58172 0.00008 0.00005 0.01059 0.01068 -0.57105 Item Value Threshold Converged? Maximum Force 0.002614 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.318805 0.001800 NO RMS Displacement 0.056075 0.001200 NO Predicted change in Energy=-9.024488D-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 -0.859031 0.109998 -0.631176 2 6 0 -2.392466 0.161397 -0.347696 3 6 0 -2.953531 1.554412 -0.711381 4 6 0 -2.328203 2.716160 0.091971 5 6 0 -0.992524 2.329888 0.737375 6 6 0 -0.082292 1.442177 -0.164886 7 1 0 -0.807660 0.137755 -1.728500 8 6 0 -0.189673 -1.230597 -0.230549 9 16 0 -3.227172 -1.104282 -1.468100 10 6 0 -4.264998 -1.936006 -0.206165 11 1 0 -2.745025 1.699665 -1.777572 12 1 0 -4.040879 1.540576 -0.603184 13 1 0 -3.013733 3.042835 0.880261 14 1 0 -2.194220 3.572103 -0.576615 15 1 0 -1.175709 1.771809 1.656388 16 1 0 -0.442416 3.232587 1.030422 17 6 0 0.326315 2.237652 -1.418889 18 6 0 1.134717 1.124043 0.761768 19 6 0 -3.463748 -1.982630 1.086570 20 16 0 -2.860291 -0.283745 1.417552 21 6 0 3.618599 -0.604228 -0.673125 22 1 0 -5.202955 -1.392418 -0.068725 23 1 0 -4.480737 -2.939904 -0.583485 24 1 0 -2.620811 -2.673454 1.007719 25 1 0 -4.089122 -2.270072 1.936746 26 1 0 -0.551234 2.482818 -2.022371 27 8 0 0.878564 0.810834 1.918328 28 6 0 2.578832 1.545874 0.418288 29 1 0 0.816496 3.180761 -1.155152 30 1 0 -0.168088 -1.323669 0.855862 31 1 0 -0.805271 -2.046209 -0.624671 32 6 0 1.187918 -1.231443 -0.821549 33 6 0 2.356741 -1.300553 -0.170708 34 1 0 1.216886 -0.947862 -1.873101 35 1 0 1.002902 1.664279 -2.056235 36 6 0 2.560179 -1.574438 1.309629 37 1 0 1.625295 -1.562660 1.869524 38 1 0 3.009789 -2.564314 1.447800 39 6 0 3.527266 -0.439416 1.766576 40 1 0 3.107527 0.125550 2.598156 41 1 0 4.495800 -0.838247 2.077974 42 6 0 3.687506 0.444272 0.502493 43 1 0 2.817361 2.300730 1.178267 44 1 0 2.637941 2.043257 -0.549159 45 1 0 4.649975 0.969461 0.482653 46 6 0 3.540994 0.024423 -2.068110 47 1 0 2.708362 0.717446 -2.182360 48 1 0 4.463036 0.574602 -2.285360 49 1 0 3.430898 -0.751994 -2.832468 50 6 0 4.867271 -1.520088 -0.664203 51 1 0 5.770407 -0.923518 -0.832635 52 1 0 4.796019 -2.254992 -1.472909 53 1 0 5.000847 -2.070558 0.267477 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4342546 0.1595361 0.1482269 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2534.3006982931 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2534.2201152860 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= 1.33D-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= 0.999756 0.022084 -0.000656 -0.000286 Ang= 2.53 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= 26569728. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 2972. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1755 722. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 2972. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1867 125. Error on total polarization charges = 0.01153 SCF Done: E(RB3LYP) = -1651.88065657 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 0.002050163 -0.001874242 0.000562411 2 6 0.000104363 0.000743489 -0.000800910 3 6 -0.001216006 0.000865281 -0.000629663 4 6 -0.000739758 -0.000560211 0.000130659 5 6 -0.000224606 -0.001193118 -0.002341421 6 6 -0.002378159 0.000367644 -0.003624155 7 1 0.000168207 -0.000164045 0.000408887 8 6 0.001540072 0.000144856 0.000502630 9 16 0.000794276 -0.000597558 -0.000204247 10 6 -0.000865597 -0.000667774 0.000080075 11 1 0.000006888 -0.000095875 -0.000616860 12 1 -0.000119257 -0.000302436 0.000232253 13 1 0.000018056 0.000294112 0.000112922 14 1 0.000728515 -0.000267047 0.000121231 15 1 0.000299255 0.000027185 0.000810379 16 1 -0.000522123 -0.000354513 -0.000355855 17 6 0.000488712 0.000480398 -0.000645150 18 6 0.013041169 -0.000258903 0.011494466 19 6 0.000827940 0.000071819 0.000706244 20 16 0.000555805 -0.000987807 0.000581837 21 6 -0.000687492 0.000973362 0.000435925 22 1 -0.000125418 0.000137582 -0.000085722 23 1 0.000143477 0.000206691 -0.000353048 24 1 0.000127240 0.000155620 -0.000353528 25 1 -0.000347856 0.000242154 -0.000181687 26 1 0.000327405 0.000105459 -0.000250819 27 8 -0.009607058 0.001243608 -0.004428079 28 6 -0.005415855 0.000338121 -0.002365813 29 1 0.000099989 -0.000018737 -0.000383854 30 1 -0.000449910 0.000539171 -0.000396502 31 1 0.000437503 -0.000216074 0.000267282 32 6 -0.000022190 -0.000519207 0.000568210 33 6 0.001887748 0.000774869 0.001966431 34 1 -0.000058277 0.000119350 -0.000510553 35 1 0.000440940 -0.000357092 -0.000479709 36 6 -0.000469235 -0.000709539 0.000487230 37 1 0.000173897 -0.000224891 -0.000174956 38 1 -0.000072647 0.000460321 -0.000272953 39 6 0.000189931 -0.001224853 -0.000250240 40 1 -0.000224775 0.000453039 0.000391128 41 1 -0.000046512 0.000126499 0.000042952 42 6 0.000281046 -0.001031900 0.000925002 43 1 -0.000607177 0.000019344 -0.000691163 44 1 -0.000123105 0.001251550 -0.000076389 45 1 -0.000567180 0.000447433 0.000029419 46 6 -0.000360297 0.000098262 -0.000352694 47 1 -0.000456496 -0.000111128 -0.000228187 48 1 0.000036761 0.000390378 -0.000162610 49 1 -0.000024831 -0.000272014 0.000051105 50 6 0.000800338 -0.000295384 0.000469797 51 1 -0.000340309 0.000198375 0.000152294 52 1 0.000241214 0.000095193 -0.000075772 53 1 0.000261218 0.000933184 -0.000238231 ------------------------------------------------------------------- Cartesian Forces: Max 0.013041169 RMS 0.001817144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006004214 RMS 0.000905848 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= 1.17D-03 DEPred=-9.02D-04 R=-1.30D+00 Trust test=-1.30D+00 RLast= 4.92D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 1 0 Eigenvalues --- 0.00209 0.00230 0.00232 0.00278 0.00296 Eigenvalues --- 0.00392 0.00451 0.00548 0.00713 0.00883 Eigenvalues --- 0.00892 0.01204 0.01307 0.01490 0.01781 Eigenvalues --- 0.02029 0.02270 0.02592 0.02769 0.02928 Eigenvalues --- 0.03468 0.03538 0.03688 0.03819 0.04093 Eigenvalues --- 0.04219 0.04281 0.04445 0.04496 0.04664 Eigenvalues --- 0.04815 0.04830 0.04901 0.04928 0.05073 Eigenvalues --- 0.05175 0.05236 0.05261 0.05308 0.05437 Eigenvalues --- 0.05464 0.05542 0.05575 0.05605 0.05636 Eigenvalues --- 0.05803 0.05818 0.05941 0.06160 0.06331 Eigenvalues --- 0.06503 0.06851 0.06952 0.07356 0.07561 Eigenvalues --- 0.08111 0.08320 0.08443 0.08463 0.08552 Eigenvalues --- 0.08571 0.08594 0.09067 0.09428 0.09832 Eigenvalues --- 0.09898 0.10095 0.10225 0.10379 0.10848 Eigenvalues --- 0.10941 0.11065 0.11462 0.11919 0.12268 Eigenvalues --- 0.12691 0.13777 0.15343 0.15640 0.15853 Eigenvalues --- 0.15948 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16063 0.16571 0.17912 Eigenvalues --- 0.19090 0.19409 0.19766 0.20313 0.20355 Eigenvalues --- 0.20806 0.21373 0.22256 0.23118 0.24193 Eigenvalues --- 0.24403 0.24597 0.24880 0.25432 0.25498 Eigenvalues --- 0.25992 0.26200 0.26925 0.27018 0.27258 Eigenvalues --- 0.27765 0.27998 0.28250 0.28533 0.28800 Eigenvalues --- 0.28950 0.29344 0.29739 0.29963 0.30697 Eigenvalues --- 0.31615 0.33297 0.33625 0.33700 0.33752 Eigenvalues --- 0.33759 0.33946 0.33959 0.33985 0.34025 Eigenvalues --- 0.34044 0.34068 0.34082 0.34091 0.34105 Eigenvalues --- 0.34123 0.34165 0.34170 0.34174 0.34198 Eigenvalues --- 0.34233 0.34339 0.34354 0.34355 0.34412 Eigenvalues --- 0.34737 0.34821 0.35018 0.35028 0.35135 Eigenvalues --- 0.35211 0.53927 0.86601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.45098284D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.28611 0.71389 Iteration 1 RMS(Cart)= 0.07485783 RMS(Int)= 0.00188329 Iteration 2 RMS(Cart)= 0.00340625 RMS(Int)= 0.00037156 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00037155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94847 0.00054 0.00580 -0.01364 -0.00790 2.94057 R2 3.04442 -0.00130 -0.00583 0.00509 -0.00089 3.04354 R3 2.07658 0.00009 -0.00047 0.00096 0.00049 2.07707 R4 2.93105 -0.00107 0.00161 -0.00972 -0.00820 2.92285 R5 2.91995 -0.00187 -0.00027 -0.00720 -0.00739 2.91256 R6 3.56251 0.00042 0.00299 -0.00542 -0.00235 3.56017 R7 3.55204 -0.00080 0.00133 -0.01020 -0.00879 3.54325 R8 2.91904 0.00006 0.00407 -0.00554 -0.00131 2.91773 R9 2.07124 0.00003 -0.00084 0.00153 0.00069 2.07194 R10 2.06510 -0.00025 -0.00041 0.00017 -0.00024 2.06486 R11 2.89677 0.00042 0.00047 0.00246 0.00299 2.89976 R12 2.06843 0.00018 0.00000 0.00069 0.00068 2.06911 R13 2.06802 0.00049 0.00047 0.00066 0.00114 2.06915 R14 2.94617 -0.00107 -0.00209 0.00246 0.00030 2.94647 R15 2.06110 -0.00029 0.00004 0.00183 0.00186 2.06296 R16 2.07299 -0.00049 0.00045 -0.00144 -0.00100 2.07199 R17 2.91059 -0.00100 0.00109 -0.00293 -0.00184 2.90875 R18 2.95246 0.00600 0.00413 -0.00261 0.00166 2.95412 R19 2.06094 0.00045 0.00096 -0.00116 -0.00020 2.06074 R20 2.06967 -0.00028 -0.00148 0.00335 0.00187 2.07155 R21 2.83272 0.00087 0.00058 0.00070 0.00138 2.83410 R22 3.46461 0.00009 -0.00178 0.00068 -0.00115 3.46346 R23 2.87545 0.00033 0.00200 -0.00177 0.00016 2.87561 R24 2.06503 -0.00011 0.00063 -0.00070 -0.00007 2.06496 R25 2.06726 0.00019 0.00039 0.00004 0.00043 2.06769 R26 2.06525 0.00026 0.00148 -0.00219 -0.00071 2.06454 R27 2.06948 -0.00035 -0.00157 0.00189 0.00031 2.06979 R28 2.06382 -0.00024 -0.00031 0.00208 0.00177 2.06559 R29 2.31547 0.00041 -0.00349 0.00437 0.00088 2.31635 R30 2.91618 0.00173 0.00193 0.00156 0.00343 2.91960 R31 3.46388 -0.00005 0.00069 -0.00451 -0.00388 3.46001 R32 2.06491 -0.00013 0.00071 -0.00091 -0.00020 2.06471 R33 2.06708 0.00014 0.00050 -0.00014 0.00037 2.06745 R34 2.88428 0.00021 -0.00090 -0.00169 -0.00254 2.88174 R35 2.97965 -0.00147 -0.00248 -0.00394 -0.00649 2.97316 R36 2.89517 -0.00028 -0.00102 0.00082 -0.00020 2.89497 R37 2.92637 -0.00073 -0.00123 0.00086 -0.00037 2.92600 R38 2.95775 -0.00083 0.00075 -0.00185 -0.00106 2.95669 R39 2.07377 -0.00076 -0.00042 0.00015 -0.00027 2.07350 R40 2.05871 -0.00123 -0.00102 0.00040 -0.00062 2.05809 R41 2.53147 0.00094 -0.00025 0.00081 0.00045 2.53192 R42 2.05886 -0.00016 -0.00005 -0.00021 -0.00026 2.05860 R43 2.87076 -0.00087 -0.00034 -0.00225 -0.00267 2.86809 R44 2.05939 0.00011 -0.00120 0.00088 -0.00033 2.05906 R45 2.07104 0.00032 0.00116 -0.00068 0.00048 2.07152 R46 2.94721 -0.00103 0.00214 -0.00472 -0.00260 2.94460 R47 2.05875 0.00018 0.00006 -0.00003 0.00003 2.05878 R48 2.06499 0.00011 0.00039 0.00058 0.00097 2.06596 R49 2.93029 -0.00080 0.00159 -0.00402 -0.00235 2.92793 R50 2.07230 0.00019 0.00013 0.00047 0.00060 2.07290 R51 2.05851 -0.00038 -0.00044 0.00254 0.00211 2.06062 R52 2.07014 -0.00027 -0.00021 -0.00041 -0.00062 2.06952 R53 2.06939 0.00013 -0.00017 0.00063 0.00045 2.06985 R54 2.07002 0.00019 0.00008 0.00086 0.00093 2.07095 R55 2.06937 -0.00013 -0.00032 -0.00002 -0.00034 2.06903 R56 2.06048 0.00086 0.00060 0.00117 0.00177 2.06226 A1 1.97580 0.00103 0.00323 0.00175 0.00441 1.98020 A2 1.79932 -0.00024 -0.00566 0.01390 0.00819 1.80752 A3 1.98852 -0.00053 0.00410 -0.01982 -0.01500 1.97352 A4 1.81893 -0.00002 -0.00328 0.00274 -0.00026 1.81867 A5 2.01738 -0.00083 -0.00540 0.01449 0.00891 2.02629 A6 1.83339 0.00071 0.00641 -0.01188 -0.00568 1.82771 A7 1.92176 -0.00041 -0.00455 0.00175 -0.00305 1.91871 A8 1.88080 0.00057 0.00948 -0.01245 -0.00282 1.87797 A9 1.99044 0.00026 -0.00016 -0.00281 -0.00297 1.98747 A10 1.88032 -0.00033 -0.00836 0.01782 0.00941 1.88973 A11 1.92215 -0.00025 0.00034 -0.00439 -0.00403 1.91812 A12 1.86392 0.00017 0.00311 0.00126 0.00452 1.86844 A13 1.99175 -0.00028 0.00218 -0.00863 -0.00629 1.98546 A14 1.85392 -0.00001 0.00044 0.00226 0.00264 1.85656 A15 1.90348 0.00006 -0.00538 0.01108 0.00567 1.90915 A16 1.90628 0.00024 0.00457 -0.00070 0.00377 1.91004 A17 1.93996 0.00021 -0.00050 -0.00133 -0.00179 1.93817 A18 1.86217 -0.00024 -0.00149 -0.00224 -0.00372 1.85846 A19 1.96296 0.00014 0.00040 0.00427 0.00461 1.96757 A20 1.92354 0.00007 0.00244 -0.00579 -0.00322 1.92031 A21 1.89660 -0.00009 0.00200 0.00101 0.00287 1.89948 A22 1.89411 -0.00020 -0.00183 -0.00361 -0.00546 1.88865 A23 1.92585 0.00016 -0.00090 0.00578 0.00490 1.93075 A24 1.85797 -0.00010 -0.00224 -0.00203 -0.00425 1.85371 A25 1.99165 0.00024 -0.00039 0.01241 0.01179 2.00344 A26 1.91490 0.00007 0.00534 -0.00591 -0.00055 1.91435 A27 1.91992 0.00006 -0.00428 0.00069 -0.00347 1.91645 A28 1.86957 0.00031 0.00617 -0.00216 0.00395 1.87352 A29 1.90749 -0.00059 -0.00700 0.00130 -0.00548 1.90201 A30 1.85479 -0.00010 0.00038 -0.00784 -0.00754 1.84725 A31 1.93569 -0.00075 0.00134 -0.00311 -0.00196 1.93372 A32 1.89582 -0.00032 -0.00690 0.00313 -0.00358 1.89224 A33 1.95935 0.00056 0.00409 0.00868 0.01272 1.97207 A34 1.90922 -0.00076 -0.01182 0.01224 0.00057 1.90978 A35 1.80028 0.00101 0.00082 -0.00008 0.00065 1.80093 A36 1.96212 0.00025 0.01234 -0.02082 -0.00840 1.95371 A37 1.91729 -0.00011 0.00365 0.00332 0.00714 1.92443 A38 1.88404 -0.00117 -0.00805 0.00471 -0.00301 1.88103 A39 1.87051 0.00231 0.01247 -0.01700 -0.00537 1.86514 A40 1.88183 0.00024 -0.00329 0.00130 -0.00209 1.87974 A41 1.95466 -0.00108 -0.00257 0.00650 0.00442 1.95908 A42 1.95438 -0.00023 -0.00240 0.00125 -0.00112 1.95327 A43 1.71746 -0.00015 -0.00705 0.00608 -0.00057 1.71689 A44 1.87611 0.00014 -0.00125 0.00482 0.00361 1.87972 A45 1.92493 -0.00004 0.00103 -0.00307 -0.00205 1.92288 A46 1.86558 0.00026 0.00476 0.00018 0.00493 1.87052 A47 1.93946 -0.00036 -0.00229 -0.00025 -0.00247 1.93699 A48 1.94847 0.00009 0.00116 -0.00165 -0.00060 1.94787 A49 1.90774 -0.00006 -0.00308 -0.00002 -0.00309 1.90465 A50 1.93095 -0.00066 -0.00913 0.01126 0.00213 1.93308 A51 1.94706 0.00007 0.00233 -0.00308 -0.00073 1.94633 A52 1.94802 0.00043 0.00434 -0.00487 -0.00051 1.94751 A53 1.87466 0.00011 -0.00119 0.00203 0.00085 1.87550 A54 1.86813 -0.00008 0.00091 -0.00239 -0.00149 1.86664 A55 1.89165 0.00012 0.00261 -0.00290 -0.00026 1.89139 A56 2.03649 0.00188 0.00338 0.01270 0.01204 2.04853 A57 2.14275 0.00476 0.01498 -0.00165 0.01026 2.15300 A58 2.06645 -0.00533 0.00071 0.01436 0.01109 2.07753 A59 1.87378 -0.00006 0.00300 -0.00243 0.00071 1.87448 A60 1.94365 -0.00004 -0.00486 0.00392 -0.00096 1.94270 A61 1.94692 0.00011 0.00120 -0.00014 0.00103 1.94795 A62 1.92306 0.00010 0.00059 -0.00154 -0.00102 1.92204 A63 1.86651 0.00016 0.00428 -0.00038 0.00388 1.87039 A64 1.90815 -0.00026 -0.00372 0.00031 -0.00339 1.90476 A65 1.70303 0.00013 0.00276 -0.00900 -0.00582 1.69721 A66 1.66501 -0.00010 -0.00321 0.00441 0.00119 1.66620 A67 2.03202 -0.00023 0.00044 -0.00318 -0.00275 2.02927 A68 1.97678 0.00006 -0.00274 0.00307 0.00035 1.97713 A69 1.99132 0.00067 0.00429 -0.00648 -0.00221 1.98910 A70 1.93237 -0.00069 0.00079 -0.00419 -0.00334 1.92902 A71 1.86374 0.00023 0.00030 0.00543 0.00573 1.86947 A72 2.04711 -0.00029 0.00645 0.01136 0.01718 2.06428 A73 1.81037 0.00075 -0.00151 0.00177 0.00051 1.81089 A74 1.95329 -0.00042 -0.00100 -0.00483 -0.00571 1.94758 A75 1.86806 -0.00181 -0.00612 -0.00226 -0.00836 1.85971 A76 1.90782 0.00155 0.00222 -0.00201 0.00049 1.90831 A77 1.86414 0.00008 -0.00140 -0.00526 -0.00676 1.85737 A78 2.22726 -0.00138 -0.00146 0.00062 -0.00028 2.22698 A79 1.98757 0.00054 0.00140 -0.00246 -0.00124 1.98633 A80 2.04784 0.00094 0.00318 -0.00200 0.00097 2.04880 A81 2.13872 0.00169 0.00796 -0.01049 -0.00283 2.13589 A82 1.86743 -0.00022 -0.00595 0.00718 0.00147 1.86890 A83 2.21378 -0.00126 0.00351 -0.00093 0.00280 2.21658 A84 1.96472 -0.00024 -0.00430 0.00598 0.00171 1.96643 A85 1.91839 0.00024 0.00415 -0.00476 -0.00059 1.91779 A86 1.81042 -0.00007 -0.00286 0.00123 -0.00170 1.80872 A87 1.87227 -0.00010 -0.00162 0.00084 -0.00079 1.87147 A88 1.95364 0.00044 0.00061 0.00183 0.00241 1.95605 A89 1.94551 -0.00027 0.00424 -0.00539 -0.00106 1.94445 A90 1.94136 0.00011 0.00551 -0.00139 0.00403 1.94539 A91 1.94709 -0.00007 -0.00034 -0.00165 -0.00192 1.94517 A92 1.81314 0.00017 -0.00085 0.00227 0.00151 1.81464 A93 1.88940 -0.00016 -0.00411 -0.00152 -0.00562 1.88377 A94 1.94607 -0.00002 0.00501 -0.00069 0.00429 1.95037 A95 1.92699 -0.00002 -0.00503 0.00313 -0.00193 1.92506 A96 1.97899 0.00110 -0.00064 0.00380 0.00306 1.98205 A97 1.79705 -0.00004 -0.00527 0.00568 0.00046 1.79751 A98 1.92126 -0.00013 0.00425 -0.00725 -0.00300 1.91826 A99 1.95170 -0.00138 0.00369 0.00448 0.00808 1.95977 A100 1.85839 0.00069 0.00019 0.00000 0.00032 1.85871 A101 1.95884 -0.00027 -0.00227 -0.00706 -0.00938 1.94946 A102 1.97716 0.00031 0.00000 0.00025 0.00025 1.97741 A103 1.92199 -0.00055 -0.00304 0.00075 -0.00229 1.91970 A104 1.92806 0.00035 0.00203 0.00039 0.00242 1.93048 A105 1.87867 0.00016 0.00153 -0.00155 -0.00002 1.87865 A106 1.87656 -0.00032 -0.00062 -0.00075 -0.00136 1.87519 A107 1.87788 0.00004 0.00014 0.00088 0.00102 1.87890 A108 1.91966 0.00071 0.00291 0.00245 0.00536 1.92502 A109 1.91791 -0.00022 -0.00193 -0.00028 -0.00221 1.91571 A110 1.98481 -0.00082 -0.00266 0.00155 -0.00111 1.98370 A111 1.88135 -0.00001 0.00099 -0.00023 0.00076 1.88211 A112 1.88108 0.00002 0.00028 -0.00178 -0.00150 1.87958 A113 1.87569 0.00035 0.00055 -0.00191 -0.00136 1.87433 D1 0.73932 0.00066 0.01862 0.03349 0.05223 0.79155 D2 2.78574 0.00037 0.01152 0.04863 0.06020 2.84594 D3 -1.43152 0.00113 0.02187 0.04004 0.06214 -1.36938 D4 -1.21486 0.00038 0.02423 0.02182 0.04603 -1.16883 D5 0.83156 0.00009 0.01714 0.03696 0.05400 0.88556 D6 2.89749 0.00085 0.02748 0.02836 0.05594 2.95343 D7 3.09166 -0.00008 0.01815 0.03654 0.05465 -3.13688 D8 -1.14511 -0.00037 0.01106 0.05168 0.06262 -1.08249 D9 0.92082 0.00039 0.02140 0.04309 0.06456 0.98538 D10 0.21779 -0.00056 -0.02596 -0.03954 -0.06542 0.15237 D11 -1.88094 0.00105 -0.00794 -0.05472 -0.06265 -1.94359 D12 2.22148 0.00058 -0.02158 -0.03630 -0.05805 2.16343 D13 2.15995 -0.00040 -0.03302 -0.02093 -0.05398 2.10597 D14 0.06122 0.00121 -0.01500 -0.03612 -0.05121 0.01001 D15 -2.11955 0.00073 -0.02864 -0.01769 -0.04661 -2.16616 D16 -2.12094 0.00004 -0.03002 -0.02638 -0.05661 -2.17756 D17 2.06351 0.00164 -0.01199 -0.04156 -0.05384 2.00967 D18 -0.11726 0.00117 -0.02563 -0.02314 -0.04924 -0.16650 D19 -1.21868 0.00026 0.03413 -0.00271 0.03145 -1.18723 D20 0.82896 -0.00018 0.02759 0.00338 0.03115 0.86010 D21 2.93708 0.00020 0.02721 -0.00207 0.02520 2.96228 D22 1.11428 0.00037 0.03777 -0.00602 0.03144 1.14572 D23 -3.12127 -0.00007 0.03124 0.00007 0.03114 -3.09013 D24 -1.01315 0.00031 0.03085 -0.00537 0.02519 -0.98796 D25 3.10828 0.00038 0.03513 -0.00295 0.03197 3.14024 D26 -1.12727 -0.00006 0.02859 0.00314 0.03166 -1.09561 D27 0.98085 0.00032 0.02821 -0.00231 0.02571 1.00656 D28 -1.05988 0.00036 0.01093 -0.01590 -0.00481 -1.06469 D29 1.04137 0.00048 0.01828 -0.02039 -0.00206 1.03931 D30 3.04237 0.00023 0.01422 -0.01654 -0.00228 3.04009 D31 -3.10660 0.00009 0.00685 -0.01223 -0.00517 -3.11177 D32 -1.00535 0.00022 0.01421 -0.01673 -0.00242 -1.00777 D33 0.99566 -0.00003 0.01014 -0.01287 -0.00265 0.99301 D34 1.14982 0.00021 0.00767 -0.02145 -0.01372 1.13611 D35 -3.03211 0.00033 0.01502 -0.02595 -0.01097 -3.04309 D36 -1.03110 0.00008 0.01096 -0.02209 -0.01119 -1.04230 D37 2.29172 0.00026 0.05206 -0.08917 -0.03710 2.25462 D38 -1.91835 -0.00010 0.04721 -0.08418 -0.03715 -1.95549 D39 0.14624 -0.00047 0.04493 -0.07948 -0.03456 0.11168 D40 -1.80093 -0.00060 -0.05802 0.09154 0.03340 -1.76753 D41 2.31163 -0.00005 -0.05214 0.09480 0.04278 2.35441 D42 0.27461 0.00038 -0.04415 0.07524 0.03118 0.30579 D43 0.32657 0.00001 -0.02440 0.00845 -0.01605 0.31052 D44 -1.78947 0.00011 -0.02405 0.01425 -0.00992 -1.79938 D45 2.46403 0.00025 -0.02388 0.01934 -0.00465 2.45938 D46 -1.74516 0.00003 -0.02962 0.01162 -0.01799 -1.76315 D47 2.42199 0.00014 -0.02927 0.01742 -0.01186 2.41013 D48 0.39230 0.00027 -0.02910 0.02251 -0.00660 0.38571 D49 2.48799 0.00005 -0.03032 0.01559 -0.01469 2.47330 D50 0.37196 0.00016 -0.02997 0.02139 -0.00856 0.36339 D51 -1.65773 0.00029 -0.02979 0.02648 -0.00330 -1.66103 D52 0.69280 0.00038 0.01814 -0.01736 0.00054 0.69334 D53 -1.40503 -0.00023 0.00650 -0.01866 -0.01223 -1.41727 D54 2.84372 -0.00017 0.00543 -0.00608 -0.00078 2.84294 D55 2.82557 0.00043 0.02020 -0.02441 -0.00434 2.82123 D56 0.72774 -0.00018 0.00856 -0.02571 -0.01712 0.71062 D57 -1.30669 -0.00013 0.00749 -0.01313 -0.00567 -1.31236 D58 -1.42808 0.00028 0.01595 -0.02571 -0.00991 -1.43799 D59 2.75728 -0.00033 0.00432 -0.02701 -0.02268 2.73459 D60 0.72284 -0.00028 0.00324 -0.01444 -0.01124 0.71161 D61 -0.97372 0.00054 0.00925 0.03673 0.04591 -0.92781 D62 1.11703 -0.00081 -0.00588 0.04651 0.04062 1.15765 D63 -3.07471 -0.00034 0.00327 0.02808 0.03149 -3.04322 D64 1.14932 0.00100 0.02026 0.03560 0.05574 1.20506 D65 -3.04312 -0.00035 0.00514 0.04538 0.05045 -2.99267 D66 -0.95167 0.00012 0.01429 0.02695 0.04132 -0.91035 D67 -3.13136 0.00075 0.02041 0.02592 0.04625 -3.08511 D68 -1.04062 -0.00061 0.00528 0.03570 0.04096 -0.99966 D69 1.05083 -0.00013 0.01444 0.01726 0.03183 1.08266 D70 1.00690 -0.00062 0.01195 0.00116 0.01296 1.01986 D71 3.09272 -0.00087 0.00591 0.00921 0.01497 3.10769 D72 -1.07133 -0.00036 0.01405 -0.00012 0.01376 -1.05756 D73 -1.10818 0.00096 0.02142 -0.00439 0.01721 -1.09097 D74 0.97763 0.00070 0.01538 0.00366 0.01922 0.99685 D75 3.09678 0.00121 0.02352 -0.00567 0.01801 3.11479 D76 -3.09715 0.00004 0.02074 0.00011 0.02083 -3.07631 D77 -1.01133 -0.00021 0.01470 0.00816 0.02284 -0.98849 D78 1.10781 0.00030 0.02284 -0.00117 0.02163 1.12944 D79 -1.31517 0.00291 0.10388 0.08860 0.19247 -1.12270 D80 2.12231 -0.00119 0.00701 -0.01174 -0.00483 2.11748 D81 0.76955 0.00291 0.10803 0.08918 0.19695 0.96650 D82 -2.07616 -0.00118 0.01117 -0.01116 -0.00035 -2.07651 D83 2.82421 0.00273 0.10044 0.09361 0.19398 3.01819 D84 -0.02150 -0.00137 0.00358 -0.00673 -0.00332 -0.02482 D85 2.07619 0.00053 0.00194 0.00081 0.00253 2.07872 D86 -0.84124 -0.00013 -0.01632 0.02182 0.00540 -0.83584 D87 -0.02766 -0.00020 -0.00924 0.00391 -0.00541 -0.03307 D88 -2.94509 -0.00086 -0.02751 0.02491 -0.00255 -2.94763 D89 -2.14406 0.00043 -0.00148 -0.00334 -0.00507 -2.14914 D90 1.22170 -0.00024 -0.01974 0.01766 -0.00221 1.21948 D91 -0.63173 0.00050 -0.02951 0.05653 0.02685 -0.60488 D92 1.48517 0.00012 -0.03247 0.05741 0.02486 1.51003 D93 -2.72585 0.00018 -0.03278 0.05581 0.02292 -2.70293 D94 0.89105 -0.00031 0.00284 -0.00866 -0.00581 0.88524 D95 -1.21543 -0.00037 0.00311 -0.00754 -0.00444 -1.21988 D96 2.93056 -0.00009 0.01050 -0.01065 -0.00012 2.93044 D97 -1.21672 -0.00013 0.00372 -0.00782 -0.00411 -1.22083 D98 2.95998 -0.00019 0.00399 -0.00670 -0.00275 2.95724 D99 0.82279 0.00009 0.01139 -0.00981 0.00157 0.82436 D100 2.93170 0.00014 0.00849 -0.00644 0.00204 2.93373 D101 0.82521 0.00008 0.00876 -0.00533 0.00340 0.82862 D102 -1.31198 0.00035 0.01616 -0.00844 0.00772 -1.30426 D103 -2.26628 -0.00006 -0.00131 0.06876 0.06743 -2.19884 D104 1.96213 0.00183 0.00391 0.06410 0.06808 2.03020 D105 -0.04114 0.00152 0.00683 0.07148 0.07826 0.03713 D106 1.17600 -0.00541 -0.10001 -0.03288 -0.13312 1.04288 D107 -0.87878 -0.00352 -0.09478 -0.03753 -0.13247 -1.01126 D108 -2.88205 -0.00384 -0.09186 -0.03016 -0.12229 -3.00433 D109 -0.71662 -0.00003 0.02812 -0.04374 -0.01565 -0.73227 D110 1.40283 -0.00005 0.02440 -0.04139 -0.01698 1.38585 D111 -2.80818 -0.00021 0.02278 -0.04208 -0.01933 -2.82751 D112 1.95614 0.00000 -0.00289 0.00917 0.00620 1.96234 D113 -0.83360 -0.00020 -0.01844 0.02012 0.00159 -0.83200 D114 -0.14388 -0.00064 -0.00614 0.01534 0.00917 -0.13470 D115 -2.93362 -0.00084 -0.02169 0.02629 0.00457 -2.92905 D116 -2.31466 -0.00082 -0.00449 0.00767 0.00315 -2.31151 D117 1.17879 -0.00102 -0.02004 0.01862 -0.00146 1.17733 D118 -1.25458 0.00127 0.01221 -0.02690 -0.01460 -1.26918 D119 0.85743 0.00016 0.01296 -0.01581 -0.00286 0.85458 D120 2.94900 -0.00024 0.00940 -0.02435 -0.01493 2.93407 D121 0.87711 0.00121 0.01251 -0.03055 -0.01797 0.85914 D122 2.98913 0.00009 0.01327 -0.01946 -0.00623 2.98291 D123 -1.20249 -0.00031 0.00971 -0.02799 -0.01830 -1.22078 D124 2.97999 0.00146 0.01653 -0.03114 -0.01455 2.96544 D125 -1.19118 0.00035 0.01728 -0.02005 -0.00280 -1.19398 D126 0.90039 -0.00005 0.01372 -0.02858 -0.01487 0.88552 D127 0.94312 -0.00004 -0.01471 0.00211 -0.01262 0.93050 D128 3.04794 -0.00002 -0.01492 0.00082 -0.01412 3.03382 D129 -1.16335 -0.00010 -0.01539 0.00262 -0.01279 -1.17613 D130 -0.97175 -0.00022 -0.01381 0.00293 -0.01086 -0.98260 D131 1.13307 -0.00020 -0.01402 0.00165 -0.01235 1.12072 D132 -3.07821 -0.00028 -0.01448 0.00344 -0.01102 -3.08923 D133 -3.11255 0.00006 -0.01782 0.00850 -0.00932 -3.12187 D134 -1.00772 0.00008 -0.01803 0.00722 -0.01082 -1.01854 D135 1.06417 0.00000 -0.01849 0.00901 -0.00949 1.05469 D136 -2.93897 0.00023 0.00221 -0.00022 0.00198 -2.93699 D137 1.27575 -0.00005 0.00040 -0.00126 -0.00087 1.27488 D138 -0.82750 0.00021 0.00288 0.00034 0.00321 -0.82429 D139 -1.09265 -0.00024 -0.00261 0.00435 0.00175 -1.09090 D140 3.12206 -0.00052 -0.00442 0.00331 -0.00110 3.12096 D141 1.01881 -0.00026 -0.00195 0.00491 0.00297 1.02179 D142 1.08459 0.00031 0.00342 -0.00269 0.00072 1.08531 D143 -0.98388 0.00003 0.00161 -0.00373 -0.00213 -0.98601 D144 -3.08713 0.00029 0.00408 -0.00213 0.00195 -3.08518 D145 1.27379 -0.00059 0.00036 -0.00632 -0.00600 1.26778 D146 -0.74869 -0.00033 0.00499 -0.01906 -0.01414 -0.76282 D147 -2.89408 0.00038 0.00542 -0.01305 -0.00766 -2.90174 D148 -2.98599 -0.00112 -0.00221 0.00102 -0.00129 -2.98728 D149 1.27472 -0.00086 0.00242 -0.01171 -0.00942 1.26530 D150 -0.87067 -0.00014 0.00285 -0.00570 -0.00295 -0.87362 D151 -0.97316 -0.00121 -0.00599 -0.00737 -0.01337 -0.98653 D152 -2.99563 -0.00095 -0.00136 -0.02011 -0.02150 -3.01713 D153 1.14217 -0.00023 -0.00093 -0.01410 -0.01503 1.12714 D154 -2.56826 -0.00123 -0.01945 0.02332 0.00401 -2.56425 D155 0.14888 -0.00058 -0.00222 0.01114 0.00894 0.15782 D156 0.34248 -0.00060 -0.00084 0.00165 0.00081 0.34328 D157 3.05962 0.00004 0.01640 -0.01052 0.00574 3.06536 D158 2.61003 0.00036 0.01171 -0.01038 0.00132 2.61135 D159 -1.58729 0.00024 0.00968 -0.00867 0.00102 -1.58626 D160 0.49474 0.00001 0.01506 -0.01659 -0.00143 0.49330 D161 -0.16004 -0.00064 -0.00569 0.00357 -0.00207 -0.16211 D162 1.92582 -0.00076 -0.00772 0.00528 -0.00236 1.92346 D163 -2.27534 -0.00099 -0.00235 -0.00263 -0.00482 -2.28016 D164 2.17279 0.00009 0.00148 0.00607 0.00752 2.18031 D165 -1.99878 -0.00009 -0.00020 0.00203 0.00179 -1.99699 D166 0.07713 -0.00005 -0.00683 0.00625 -0.00057 0.07656 D167 0.05007 0.00019 0.00810 -0.00287 0.00523 0.05530 D168 2.16169 0.00002 0.00642 -0.00691 -0.00049 2.16119 D169 -2.04559 0.00005 -0.00021 -0.00269 -0.00286 -2.04845 D170 -2.04704 0.00021 0.00679 -0.00147 0.00533 -2.04171 D171 0.06458 0.00003 0.00512 -0.00550 -0.00040 0.06418 D172 2.14049 0.00007 -0.00151 -0.00128 -0.00276 2.13772 D173 -0.59524 -0.00029 -0.00341 0.00514 0.00166 -0.59358 D174 1.53529 0.00028 -0.00550 0.01554 0.00990 1.54519 D175 -2.66067 0.00002 -0.00426 0.01377 0.00940 -2.65127 D176 -2.68771 -0.00051 -0.01206 0.00579 -0.00627 -2.69398 D177 -0.55717 0.00006 -0.01416 0.01619 0.00197 -0.55520 D178 1.53005 -0.00020 -0.01292 0.01442 0.00147 1.53152 D179 1.49438 -0.00028 -0.00677 0.00605 -0.00071 1.49368 D180 -2.65827 0.00028 -0.00886 0.01645 0.00753 -2.65073 D181 -0.57105 0.00003 -0.00762 0.01469 0.00704 -0.56401 Item Value Threshold Converged? Maximum Force 0.006004 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.331445 0.001800 NO RMS Displacement 0.074374 0.001200 NO Predicted change in Energy=-1.912123D-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 -0.866223 0.164442 -0.658197 2 6 0 -2.393194 0.182751 -0.359161 3 6 0 -2.976149 1.571442 -0.686542 4 6 0 -2.359376 2.716808 0.145116 5 6 0 -1.024879 2.326288 0.794157 6 6 0 -0.088941 1.461924 -0.104741 7 1 0 -0.816427 0.266225 -1.751479 8 6 0 -0.206523 -1.202429 -0.360285 9 16 0 -3.210452 -1.082676 -1.490569 10 6 0 -4.167946 -1.995588 -0.222148 11 1 0 -2.779101 1.746281 -1.750846 12 1 0 -4.062554 1.544764 -0.572704 13 1 0 -3.050720 3.018171 0.938894 14 1 0 -2.233067 3.593074 -0.499182 15 1 0 -1.212429 1.759687 1.708232 16 1 0 -0.485674 3.228426 1.106578 17 6 0 0.379799 2.298387 -1.308850 18 6 0 1.093407 1.103067 0.852875 19 6 0 -3.341857 -2.015440 1.055655 20 16 0 -2.827351 -0.292696 1.401833 21 6 0 3.602497 -0.527683 -0.684437 22 1 0 -5.132886 -1.510219 -0.056729 23 1 0 -4.336077 -3.005221 -0.608921 24 1 0 -2.463190 -2.656261 0.950470 25 1 0 -3.932422 -2.354319 1.912004 26 1 0 -0.469571 2.593854 -1.929206 27 8 0 0.813757 0.553126 1.912050 28 6 0 2.557788 1.517675 0.587028 29 1 0 0.887133 3.214660 -0.988370 30 1 0 -0.206771 -1.395987 0.712897 31 1 0 -0.814407 -1.978864 -0.839151 32 6 0 1.180883 -1.148730 -0.927248 33 6 0 2.339534 -1.272869 -0.265981 34 1 0 1.224474 -0.770821 -1.948034 35 1 0 1.061428 1.733454 -1.949958 36 6 0 2.524712 -1.685374 1.182828 37 1 0 1.583453 -1.732114 1.729726 38 1 0 2.978359 -2.682110 1.231579 39 6 0 3.481131 -0.596540 1.755318 40 1 0 3.056246 -0.115819 2.635830 41 1 0 4.447848 -1.021973 2.037585 42 6 0 3.654936 0.402207 0.583600 43 1 0 2.795307 2.187216 1.423244 44 1 0 2.647055 2.114117 -0.319841 45 1 0 4.622539 0.916883 0.629608 46 6 0 3.532104 0.233641 -2.011955 47 1 0 2.688979 0.922731 -2.069738 48 1 0 4.447656 0.816461 -2.158307 49 1 0 3.444367 -0.463638 -2.852085 50 6 0 4.856257 -1.434252 -0.745057 51 1 0 5.761685 -0.824725 -0.843427 52 1 0 4.796867 -2.090170 -1.619709 53 1 0 4.978959 -2.071170 0.132561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4342693 0.1620054 0.1502325 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 2542.0705285251 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 = 2541.9892911378 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= 1.34D-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= 0.999668 -0.025621 0.000964 -0.002429 Ang= -2.95 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= 26391468. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 2945 2141. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1150 237. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.88091299 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.000534821 0.000582092 0.000445283 2 6 0.000325937 0.000699846 -0.000192994 3 6 -0.000436350 -0.000595945 -0.000752635 4 6 -0.000008323 -0.000309401 0.000785407 5 6 -0.000525381 0.000218992 0.000159497 6 6 0.000796926 0.000576301 0.001601522 7 1 0.001204951 -0.000147592 0.000336591 8 6 -0.002528018 -0.000073518 0.000942313 9 16 0.003042134 -0.001804006 -0.001365961 10 6 -0.000253074 -0.000125905 -0.000817361 11 1 -0.000223205 -0.000007693 -0.000055591 12 1 -0.000150856 0.000070405 -0.000015454 13 1 -0.000090472 0.000158901 0.000166409 14 1 -0.000195434 -0.000002333 0.000144195 15 1 -0.000354623 -0.000269509 0.000199786 16 1 0.000011095 -0.000604174 0.000383637 17 6 0.001525387 -0.000590627 -0.000376235 18 6 -0.007160353 0.001069465 -0.007504831 19 6 0.000353122 0.000275976 0.000230709 20 16 0.000496769 -0.000223933 -0.001101089 21 6 -0.000491086 0.000829097 0.000587316 22 1 -0.000055732 0.000076164 -0.000044217 23 1 -0.000067398 0.000024248 -0.000062322 24 1 0.000020953 0.000237240 -0.000398390 25 1 -0.000100120 -0.000004231 -0.000100794 26 1 0.001015251 -0.000170083 -0.000489198 27 8 0.001814523 -0.002094995 0.003972709 28 6 0.002092442 0.000529227 0.001232937 29 1 0.000314240 -0.000280544 -0.000681251 30 1 -0.000599798 0.000352675 0.000615406 31 1 0.000166161 0.000069408 0.001567112 32 6 -0.001193529 0.001624697 0.000680007 33 6 0.001934977 -0.000909193 -0.000004584 34 1 -0.000245441 0.000248369 -0.000677633 35 1 0.002191770 0.000131009 -0.000460291 36 6 -0.000735486 -0.000383349 -0.000038387 37 1 0.000182784 -0.000456234 -0.000122449 38 1 -0.000256334 0.000362506 -0.000257913 39 6 0.000278823 -0.000160500 -0.000259055 40 1 0.000251866 0.000141141 0.000179507 41 1 0.000081810 -0.000084531 0.000110569 42 6 -0.000165190 -0.000135574 0.000391388 43 1 -0.000287195 0.000269355 0.000140060 44 1 -0.000117752 0.001010691 0.000383617 45 1 0.000491429 -0.000121372 0.000210342 46 6 -0.000681699 -0.000264377 -0.000208194 47 1 -0.002542514 0.000248090 0.000497685 48 1 -0.000130979 0.000029319 0.000063434 49 1 -0.000082622 -0.000039017 0.000181003 50 6 0.000169909 -0.000325073 0.000087995 51 1 -0.000003663 -0.000007166 -0.000114586 52 1 -0.000039310 -0.000016849 -0.000042428 53 1 0.000423856 0.000372511 -0.000152592 ------------------------------------------------------------------- Cartesian Forces: Max 0.007504831 RMS 0.001143464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006828289 RMS 0.001229557 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 3 6 7 5 DE= 9.16D-04 DEPred=-1.91D-03 R=-4.79D-01 Trust test=-4.79D-01 RLast= 4.33D-01 DXMaxT set to 1.06D-01 ITU= -1 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67448. Iteration 1 RMS(Cart)= 0.05784668 RMS(Int)= 0.00103155 Iteration 2 RMS(Cart)= 0.00178982 RMS(Int)= 0.00004719 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00004718 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94057 0.00475 0.01081 0.00000 0.01079 2.95136 R2 3.04354 -0.00018 -0.00491 0.00000 -0.00493 3.03861 R3 2.07707 -0.00013 -0.00078 0.00000 -0.00078 2.07629 R4 2.92285 0.00345 0.00705 0.00000 0.00707 2.92992 R5 2.91256 -0.00038 0.00473 0.00000 0.00472 2.91728 R6 3.56017 0.00161 0.00441 0.00000 0.00448 3.56465 R7 3.54325 0.00053 0.00719 0.00000 0.00726 3.55050 R8 2.91773 0.00109 0.00473 0.00000 0.00473 2.92246 R9 2.07194 0.00006 -0.00126 0.00000 -0.00126 2.07068 R10 2.06486 -0.00010 -0.00022 0.00000 -0.00022 2.06464 R11 2.89976 -0.00015 -0.00157 0.00000 -0.00156 2.89820 R12 2.06911 0.00001 -0.00047 0.00000 -0.00047 2.06864 R13 2.06915 0.00002 -0.00032 0.00000 -0.00032 2.06883 R14 2.94647 -0.00174 -0.00218 0.00000 -0.00216 2.94431 R15 2.06296 -0.00031 -0.00122 0.00000 -0.00122 2.06174 R16 2.07199 0.00034 0.00109 0.00000 0.00109 2.07308 R17 2.90875 -0.00043 0.00227 0.00000 0.00227 2.91102 R18 2.95412 0.00298 0.00279 0.00000 0.00275 2.95686 R19 2.06074 0.00031 0.00104 0.00000 0.00104 2.06178 R20 2.07155 -0.00154 -0.00266 0.00000 -0.00266 2.06889 R21 2.83410 0.00074 -0.00038 0.00000 -0.00039 2.83371 R22 3.46346 0.00036 -0.00091 0.00000 -0.00094 3.46251 R23 2.87561 0.00048 0.00179 0.00000 0.00170 2.87731 R24 2.06496 -0.00005 0.00064 0.00000 0.00064 2.06560 R25 2.06769 0.00009 0.00008 0.00000 0.00008 2.06777 R26 2.06454 0.00095 0.00188 0.00000 0.00188 2.06642 R27 2.06979 -0.00060 -0.00170 0.00000 -0.00170 2.06809 R28 2.06559 -0.00205 -0.00149 0.00000 -0.00149 2.06410 R29 2.31635 -0.00311 -0.00389 0.00000 -0.00389 2.31246 R30 2.91960 0.00185 -0.00049 0.00000 -0.00049 2.91912 R31 3.46001 0.00053 0.00327 0.00000 0.00323 3.46323 R32 2.06471 -0.00003 0.00081 0.00000 0.00081 2.06552 R33 2.06745 0.00000 0.00023 0.00000 0.00023 2.06768 R34 2.88174 0.00125 0.00086 0.00000 0.00085 2.88260 R35 2.97316 0.00086 0.00203 0.00000 0.00206 2.97522 R36 2.89497 -0.00038 -0.00083 0.00000 -0.00083 2.89414 R37 2.92600 -0.00056 -0.00091 0.00000 -0.00091 2.92509 R38 2.95669 0.00108 0.00143 0.00000 0.00141 2.95810 R39 2.07350 0.00014 -0.00022 0.00000 -0.00022 2.07328 R40 2.05809 -0.00085 -0.00055 0.00000 -0.00055 2.05754 R41 2.53192 -0.00052 -0.00054 0.00000 -0.00051 2.53141 R42 2.05860 -0.00031 0.00013 0.00000 0.00013 2.05873 R43 2.86809 -0.00066 0.00149 0.00000 0.00150 2.86959 R44 2.05906 -0.00001 -0.00092 0.00000 -0.00092 2.05815 R45 2.07152 0.00044 0.00077 0.00000 0.00077 2.07229 R46 2.94460 -0.00074 0.00377 0.00000 0.00378 2.94838 R47 2.05878 0.00031 0.00004 0.00000 0.00004 2.05882 R48 2.06596 -0.00006 -0.00029 0.00000 -0.00029 2.06567 R49 2.92793 -0.00034 0.00309 0.00000 0.00307 2.93101 R50 2.07290 0.00003 -0.00028 0.00000 -0.00028 2.07262 R51 2.06062 -0.00254 -0.00183 0.00000 -0.00183 2.05878 R52 2.06952 0.00009 0.00022 0.00000 0.00022 2.06974 R53 2.06985 -0.00005 -0.00047 0.00000 -0.00047 2.06938 R54 2.07095 -0.00010 -0.00056 0.00000 -0.00056 2.07040 R55 2.06903 0.00006 -0.00008 0.00000 -0.00008 2.06895 R56 2.06226 0.00026 -0.00063 0.00000 -0.00063 2.06163 A1 1.98020 -0.00041 0.00008 0.00000 0.00009 1.98029 A2 1.80752 -0.00107 -0.01087 0.00000 -0.01084 1.79668 A3 1.97352 0.00270 0.01399 0.00000 0.01395 1.98747 A4 1.81867 -0.00042 -0.00292 0.00000 -0.00295 1.81572 A5 2.02629 -0.00203 -0.01111 0.00000 -0.01108 2.01520 A6 1.82771 0.00116 0.00989 0.00000 0.00990 1.83761 A7 1.91871 -0.00192 -0.00224 0.00000 -0.00218 1.91653 A8 1.87797 0.00290 0.01086 0.00000 0.01080 1.88877 A9 1.98747 0.00098 0.00185 0.00000 0.00178 1.98925 A10 1.88973 -0.00162 -0.01424 0.00000 -0.01431 1.87542 A11 1.91812 0.00058 0.00303 0.00000 0.00299 1.92111 A12 1.86844 -0.00097 -0.00010 0.00000 0.00010 1.86854 A13 1.98546 0.00079 0.00630 0.00000 0.00629 1.99175 A14 1.85656 -0.00014 -0.00137 0.00000 -0.00134 1.85522 A15 1.90915 -0.00056 -0.00891 0.00000 -0.00891 1.90024 A16 1.91004 -0.00030 0.00178 0.00000 0.00179 1.91183 A17 1.93817 0.00001 0.00073 0.00000 0.00073 1.93890 A18 1.85846 0.00016 0.00110 0.00000 0.00110 1.85956 A19 1.96757 0.00085 -0.00273 0.00000 -0.00271 1.96486 A20 1.92031 -0.00002 0.00448 0.00000 0.00446 1.92477 A21 1.89948 -0.00026 -0.00005 0.00000 -0.00004 1.89944 A22 1.88865 -0.00017 0.00195 0.00000 0.00195 1.89060 A23 1.93075 -0.00062 -0.00416 0.00000 -0.00417 1.92658 A24 1.85371 0.00019 0.00075 0.00000 0.00075 1.85447 A25 2.00344 -0.00152 -0.00832 0.00000 -0.00828 1.99516 A26 1.91435 0.00113 0.00542 0.00000 0.00540 1.91975 A27 1.91645 -0.00007 -0.00170 0.00000 -0.00168 1.91476 A28 1.87352 0.00021 0.00316 0.00000 0.00316 1.87668 A29 1.90201 0.00042 -0.00292 0.00000 -0.00292 1.89909 A30 1.84725 -0.00007 0.00544 0.00000 0.00544 1.85269 A31 1.93372 0.00193 0.00259 0.00000 0.00263 1.93635 A32 1.89224 -0.00112 -0.00411 0.00000 -0.00409 1.88815 A33 1.97207 -0.00072 -0.00472 0.00000 -0.00474 1.96733 A34 1.90978 -0.00277 -0.01155 0.00000 -0.01156 1.89822 A35 1.80093 -0.00078 0.00034 0.00000 0.00034 1.80126 A36 1.95371 0.00346 0.01732 0.00000 0.01731 1.97102 A37 1.92443 -0.00181 -0.00136 0.00000 -0.00137 1.92307 A38 1.88103 -0.00143 -0.00557 0.00000 -0.00561 1.87542 A39 1.86514 0.00615 0.01540 0.00000 0.01547 1.88061 A40 1.87974 0.00108 -0.00170 0.00000 -0.00168 1.87807 A41 1.95908 -0.00294 -0.00541 0.00000 -0.00544 1.95364 A42 1.95327 -0.00109 -0.00151 0.00000 -0.00151 1.95176 A43 1.71689 0.00053 -0.00628 0.00000 -0.00579 1.71110 A44 1.87972 0.00012 -0.00362 0.00000 -0.00348 1.87624 A45 1.92288 -0.00013 0.00236 0.00000 0.00232 1.92520 A46 1.87052 0.00013 0.00117 0.00000 0.00112 1.87164 A47 1.93699 -0.00034 -0.00050 0.00000 -0.00051 1.93648 A48 1.94787 0.00021 0.00150 0.00000 0.00145 1.94932 A49 1.90465 0.00002 -0.00082 0.00000 -0.00081 1.90384 A50 1.93308 -0.00107 -0.01006 0.00000 -0.01006 1.92302 A51 1.94633 0.00033 0.00270 0.00000 0.00271 1.94904 A52 1.94751 0.00069 0.00445 0.00000 0.00445 1.95196 A53 1.87550 -0.00003 -0.00170 0.00000 -0.00169 1.87381 A54 1.86664 -0.00002 0.00187 0.00000 0.00186 1.86850 A55 1.89139 0.00009 0.00264 0.00000 0.00265 1.89404 A56 2.04853 -0.00249 -0.00493 0.00000 -0.00480 2.04372 A57 2.15300 0.00683 0.00723 0.00000 0.00734 2.16034 A58 2.07753 -0.00456 -0.00680 0.00000 -0.00669 2.07084 A59 1.87448 -0.00040 0.00236 0.00000 0.00246 1.87694 A60 1.94270 0.00037 -0.00395 0.00000 -0.00393 1.93876 A61 1.94795 -0.00030 0.00043 0.00000 0.00038 1.94833 A62 1.92204 0.00020 0.00124 0.00000 0.00121 1.92325 A63 1.87039 0.00031 0.00142 0.00000 0.00139 1.87178 A64 1.90476 -0.00017 -0.00123 0.00000 -0.00122 1.90354 A65 1.69721 0.00067 0.00653 0.00000 0.00697 1.70418 A66 1.66620 -0.00094 -0.00383 0.00000 -0.00380 1.66240 A67 2.02927 0.00095 0.00227 0.00000 0.00225 2.03152 A68 1.97713 0.00045 -0.00282 0.00000 -0.00282 1.97431 A69 1.98910 0.00100 0.00555 0.00000 0.00554 1.99465 A70 1.92902 0.00046 0.00300 0.00000 0.00298 1.93200 A71 1.86947 -0.00167 -0.00358 0.00000 -0.00356 1.86591 A72 2.06428 -0.00153 -0.00549 0.00000 -0.00549 2.05879 A73 1.81089 0.00029 -0.00177 0.00000 -0.00179 1.80909 A74 1.94758 0.00104 0.00291 0.00000 0.00294 1.95052 A75 1.85971 -0.00118 -0.00015 0.00000 -0.00012 1.85959 A76 1.90831 0.00147 0.00177 0.00000 0.00175 1.91005 A77 1.85737 -0.00022 0.00324 0.00000 0.00324 1.86061 A78 2.22698 -0.00422 -0.00119 0.00000 -0.00117 2.22582 A79 1.98633 0.00196 0.00216 0.00000 0.00218 1.98851 A80 2.04880 0.00223 0.00235 0.00000 0.00238 2.05118 A81 2.13589 0.00331 0.00943 0.00000 0.00940 2.14529 A82 1.86890 0.00002 -0.00661 0.00000 -0.00658 1.86232 A83 2.21658 -0.00328 0.00143 0.00000 0.00147 2.21805 A84 1.96643 -0.00034 -0.00522 0.00000 -0.00522 1.96121 A85 1.91779 0.00010 0.00432 0.00000 0.00431 1.92210 A86 1.80872 0.00010 -0.00156 0.00000 -0.00152 1.80720 A87 1.87147 0.00000 -0.00100 0.00000 -0.00099 1.87048 A88 1.95605 0.00011 -0.00105 0.00000 -0.00104 1.95500 A89 1.94445 0.00003 0.00472 0.00000 0.00471 1.94915 A90 1.94539 0.00024 0.00249 0.00000 0.00249 1.94788 A91 1.94517 -0.00018 0.00097 0.00000 0.00098 1.94614 A92 1.81464 0.00015 -0.00182 0.00000 -0.00182 1.81283 A93 1.88377 0.00002 -0.00009 0.00000 -0.00009 1.88368 A94 1.95037 -0.00024 0.00183 0.00000 0.00183 1.95219 A95 1.92506 0.00001 -0.00345 0.00000 -0.00345 1.92161 A96 1.98205 0.00257 -0.00267 0.00000 -0.00263 1.97942 A97 1.79751 -0.00006 -0.00529 0.00000 -0.00526 1.79225 A98 1.91826 -0.00074 0.00604 0.00000 0.00601 1.92427 A99 1.95977 -0.00243 -0.00196 0.00000 -0.00199 1.95778 A100 1.85871 0.00029 -0.00004 0.00000 -0.00003 1.85868 A101 1.94946 0.00038 0.00418 0.00000 0.00419 1.95364 A102 1.97741 0.00080 -0.00017 0.00000 -0.00017 1.97724 A103 1.91970 -0.00032 -0.00132 0.00000 -0.00132 1.91837 A104 1.93048 0.00002 0.00029 0.00000 0.00029 1.93077 A105 1.87865 -0.00026 0.00146 0.00000 0.00146 1.88011 A106 1.87519 -0.00023 0.00034 0.00000 0.00034 1.87553 A107 1.87890 -0.00006 -0.00055 0.00000 -0.00055 1.87835 A108 1.92502 0.00018 -0.00086 0.00000 -0.00086 1.92415 A109 1.91571 0.00014 -0.00033 0.00000 -0.00033 1.91538 A110 1.98370 -0.00078 -0.00176 0.00000 -0.00176 1.98194 A111 1.88211 -0.00005 0.00042 0.00000 0.00042 1.88253 A112 1.87958 0.00027 0.00128 0.00000 0.00128 1.88086 A113 1.87433 0.00027 0.00143 0.00000 0.00143 1.87576 D1 0.79155 -0.00068 -0.01764 0.00000 -0.01766 0.77389 D2 2.84594 -0.00200 -0.02972 0.00000 -0.02980 2.81614 D3 -1.36938 -0.00067 -0.02125 0.00000 -0.02120 -1.39058 D4 -1.16883 0.00060 -0.00816 0.00000 -0.00814 -1.17696 D5 0.88556 -0.00072 -0.02023 0.00000 -0.02028 0.86529 D6 2.95343 0.00061 -0.01177 0.00000 -0.01168 2.94175 D7 -3.13688 -0.00135 -0.01971 0.00000 -0.01973 3.12658 D8 -1.08249 -0.00267 -0.03179 0.00000 -0.03187 -1.11436 D9 0.98538 -0.00134 -0.02332 0.00000 -0.02328 0.96210 D10 0.15237 0.00066 0.01959 0.00000 0.01960 0.17197 D11 -1.94359 0.00361 0.03476 0.00000 0.03476 -1.90883 D12 2.16343 0.00048 0.01876 0.00000 0.01878 2.18221 D13 2.10597 -0.00102 0.00521 0.00000 0.00523 2.11120 D14 0.01001 0.00193 0.02037 0.00000 0.02039 0.03040 D15 -2.16616 -0.00120 0.00438 0.00000 0.00441 -2.16175 D16 -2.17756 -0.00090 0.00982 0.00000 0.00984 -2.16771 D17 2.00967 0.00205 0.02499 0.00000 0.02501 2.03467 D18 -0.16650 -0.00108 0.00899 0.00000 0.00903 -0.15747 D19 -1.18723 0.00046 0.01104 0.00000 0.01102 -1.17621 D20 0.86010 -0.00006 0.00506 0.00000 0.00504 0.86514 D21 2.96228 0.00126 0.00871 0.00000 0.00872 2.97099 D22 1.14572 0.00062 0.01448 0.00000 0.01450 1.16022 D23 -3.09013 0.00009 0.00851 0.00000 0.00851 -3.08162 D24 -0.98796 0.00142 0.01216 0.00000 0.01219 -0.97577 D25 3.14024 -0.00017 0.01163 0.00000 0.01167 -3.13127 D26 -1.09561 -0.00070 0.00566 0.00000 0.00568 -1.08993 D27 1.00656 0.00062 0.00931 0.00000 0.00936 1.01593 D28 -1.06469 0.00059 0.01357 0.00000 0.01355 -1.05113 D29 1.03931 0.00059 0.01866 0.00000 0.01866 1.05797 D30 3.04009 0.00044 0.01497 0.00000 0.01497 3.05506 D31 -3.11177 -0.00088 0.00996 0.00000 0.01004 -3.10173 D32 -1.00777 -0.00088 0.01506 0.00000 0.01515 -0.99263 D33 0.99301 -0.00104 0.01137 0.00000 0.01145 1.00447 D34 1.13611 0.00088 0.01650 0.00000 0.01641 1.15251 D35 -3.04309 0.00089 0.02159 0.00000 0.02151 -3.02157 D36 -1.04230 0.00073 0.01791 0.00000 0.01782 -1.02448 D37 2.25462 0.00119 0.07421 0.00000 0.07421 2.32883 D38 -1.95549 -0.00037 0.06966 0.00000 0.06972 -1.88577 D39 0.11168 -0.00106 0.06576 0.00000 0.06580 0.17748 D40 -1.76753 -0.00243 -0.07734 0.00000 -0.07733 -1.84485 D41 2.35441 -0.00108 -0.07811 0.00000 -0.07809 2.27632 D42 0.30579 0.00110 -0.06274 0.00000 -0.06271 0.24307 D43 0.31052 0.00052 -0.01223 0.00000 -0.01222 0.29831 D44 -1.79938 0.00018 -0.01604 0.00000 -0.01602 -1.81541 D45 2.45938 0.00012 -0.01942 0.00000 -0.01941 2.43997 D46 -1.76315 0.00040 -0.01585 0.00000 -0.01585 -1.77899 D47 2.41013 0.00006 -0.01966 0.00000 -0.01965 2.39048 D48 0.38571 0.00000 -0.02304 0.00000 -0.02303 0.36267 D49 2.47330 0.00038 -0.01873 0.00000 -0.01873 2.45456 D50 0.36339 0.00004 -0.02254 0.00000 -0.02254 0.34085 D51 -1.66103 -0.00002 -0.02593 0.00000 -0.02592 -1.68696 D52 0.69334 -0.00002 0.01677 0.00000 0.01680 0.71014 D53 -1.41727 -0.00010 0.01439 0.00000 0.01440 -1.40286 D54 2.84294 -0.00063 0.00566 0.00000 0.00567 2.84861 D55 2.82123 0.00038 0.02201 0.00000 0.02204 2.84326 D56 0.71062 0.00031 0.01964 0.00000 0.01964 0.73026 D57 -1.31236 -0.00023 0.01090 0.00000 0.01091 -1.30146 D58 -1.43799 0.00017 0.02175 0.00000 0.02178 -1.41621 D59 2.73459 0.00010 0.01938 0.00000 0.01938 2.75397 D60 0.71161 -0.00043 0.01064 0.00000 0.01065 0.72225 D61 -0.92781 -0.00020 -0.02223 0.00000 -0.02224 -0.95005 D62 1.15765 -0.00216 -0.03295 0.00000 -0.03295 1.12469 D63 -3.04322 0.00014 -0.01815 0.00000 -0.01816 -3.06138 D64 1.20506 0.00040 -0.01845 0.00000 -0.01845 1.18661 D65 -2.99267 -0.00155 -0.02917 0.00000 -0.02916 -3.02183 D66 -0.91035 0.00074 -0.01437 0.00000 -0.01437 -0.92472 D67 -3.08511 0.00065 -0.01191 0.00000 -0.01191 -3.09702 D68 -0.99966 -0.00131 -0.02263 0.00000 -0.02262 -1.02228 D69 1.08266 0.00099 -0.00783 0.00000 -0.00782 1.07484 D70 1.01986 0.00003 0.00254 0.00000 0.00255 1.02242 D71 3.10769 -0.00052 -0.00451 0.00000 -0.00451 3.10318 D72 -1.05756 0.00031 0.00399 0.00000 0.00399 -1.05357 D73 -1.09097 0.00003 0.00863 0.00000 0.00865 -1.08232 D74 0.99685 -0.00052 0.00157 0.00000 0.00159 0.99844 D75 3.11479 0.00031 0.01007 0.00000 0.01009 3.12488 D76 -3.07631 0.00068 0.00554 0.00000 0.00552 -3.07080 D77 -0.98849 0.00013 -0.00152 0.00000 -0.00154 -0.99003 D78 1.12944 0.00096 0.00699 0.00000 0.00696 1.13640 D79 -1.12270 -0.00228 -0.03167 0.00000 -0.03166 -1.15436 D80 2.11748 0.00067 0.00988 0.00000 0.00989 2.12736 D81 0.96650 -0.00082 -0.03077 0.00000 -0.03072 0.93578 D82 -2.07651 0.00213 0.01079 0.00000 0.01083 -2.06568 D83 3.01819 -0.00290 -0.03594 0.00000 -0.03592 2.98227 D84 -0.02482 0.00006 0.00562 0.00000 0.00563 -0.01920 D85 2.07872 -0.00071 0.00013 0.00000 0.00016 2.07888 D86 -0.83584 -0.00096 -0.01906 0.00000 -0.01904 -0.85488 D87 -0.03307 -0.00076 -0.00508 0.00000 -0.00508 -0.03815 D88 -2.94763 -0.00101 -0.02427 0.00000 -0.02428 -2.97191 D89 -2.14914 0.00073 0.00203 0.00000 0.00205 -2.14708 D90 1.21948 0.00048 -0.01716 0.00000 -0.01715 1.20234 D91 -0.60488 0.00063 -0.04599 0.00000 -0.04604 -0.65092 D92 1.51003 0.00021 -0.04745 0.00000 -0.04745 1.46259 D93 -2.70293 0.00024 -0.04643 0.00000 -0.04647 -2.74940 D94 0.88524 -0.00027 0.00660 0.00000 0.00664 0.89188 D95 -1.21988 -0.00047 0.00593 0.00000 0.00593 -1.21395 D96 2.93044 -0.00030 0.01000 0.00000 0.01002 2.94046 D97 -1.22083 0.00002 0.00629 0.00000 0.00630 -1.21453 D98 2.95724 -0.00019 0.00562 0.00000 0.00559 2.96283 D99 0.82436 -0.00001 0.00970 0.00000 0.00969 0.83405 D100 2.93373 0.00008 0.00665 0.00000 0.00668 2.94042 D101 0.82862 -0.00012 0.00598 0.00000 0.00597 0.83459 D102 -1.30426 0.00005 0.01006 0.00000 0.01007 -1.29419 D103 -2.19884 -0.00382 -0.04672 0.00000 -0.04670 -2.24554 D104 2.03020 -0.00169 -0.04222 0.00000 -0.04220 1.98800 D105 0.03713 -0.00206 -0.04633 0.00000 -0.04631 -0.00919 D106 1.04288 -0.00095 -0.00470 0.00000 -0.00467 1.03821 D107 -1.01126 0.00118 -0.00020 0.00000 -0.00017 -1.01143 D108 -3.00433 0.00082 -0.00431 0.00000 -0.00428 -3.00861 D109 -0.73227 -0.00070 0.03712 0.00000 0.03704 -0.69524 D110 1.38585 -0.00038 0.03451 0.00000 0.03449 1.42034 D111 -2.82751 -0.00030 0.03456 0.00000 0.03451 -2.79300 D112 1.96234 -0.00121 -0.00692 0.00000 -0.00689 1.95545 D113 -0.83200 -0.00048 -0.01850 0.00000 -0.01849 -0.85050 D114 -0.13470 -0.00218 -0.01198 0.00000 -0.01197 -0.14667 D115 -2.92905 -0.00145 -0.02357 0.00000 -0.02357 -2.95262 D116 -2.31151 -0.00104 -0.00636 0.00000 -0.00635 -2.31786 D117 1.17733 -0.00032 -0.01795 0.00000 -0.01795 1.15937 D118 -1.26918 0.00196 0.02138 0.00000 0.02141 -1.24777 D119 0.85458 0.00035 0.01417 0.00000 0.01418 0.86876 D120 2.93407 0.00041 0.01895 0.00000 0.01897 2.95304 D121 0.85914 0.00290 0.02394 0.00000 0.02396 0.88311 D122 2.98291 0.00129 0.01673 0.00000 0.01673 2.99964 D123 -1.22078 0.00135 0.02151 0.00000 0.02152 -1.19926 D124 2.96544 0.00177 0.02543 0.00000 0.02544 2.99088 D125 -1.19398 0.00016 0.01822 0.00000 0.01821 -1.17577 D126 0.88552 0.00022 0.02300 0.00000 0.02300 0.90852 D127 0.93050 0.00018 -0.00539 0.00000 -0.00538 0.92512 D128 3.03382 0.00017 -0.00458 0.00000 -0.00457 3.02925 D129 -1.17613 -0.00009 -0.00591 0.00000 -0.00591 -1.18204 D130 -0.98260 0.00010 -0.00572 0.00000 -0.00574 -0.98834 D131 1.12072 0.00009 -0.00492 0.00000 -0.00493 1.11580 D132 -3.08923 -0.00018 -0.00625 0.00000 -0.00626 -3.09550 D133 -3.12187 0.00008 -0.01055 0.00000 -0.01054 -3.13241 D134 -1.01854 0.00007 -0.00974 0.00000 -0.00974 -1.02827 D135 1.05469 -0.00020 -0.01108 0.00000 -0.01107 1.04362 D136 -2.93699 0.00035 0.00075 0.00000 0.00073 -2.93625 D137 1.27488 0.00020 0.00097 0.00000 0.00095 1.27582 D138 -0.82429 0.00029 0.00055 0.00000 0.00053 -0.82376 D139 -1.09090 -0.00030 -0.00365 0.00000 -0.00363 -1.09454 D140 3.12096 -0.00044 -0.00343 0.00000 -0.00342 3.11754 D141 1.02179 -0.00036 -0.00385 0.00000 -0.00383 1.01795 D142 1.08531 0.00011 0.00275 0.00000 0.00275 1.08807 D143 -0.98601 -0.00003 0.00296 0.00000 0.00297 -0.98304 D144 -3.08518 0.00005 0.00254 0.00000 0.00255 -3.08263 D145 1.26778 0.00087 0.00439 0.00000 0.00444 1.27222 D146 -0.76282 0.00089 0.01425 0.00000 0.01428 -0.74854 D147 -2.90174 0.00171 0.01029 0.00000 0.01032 -2.89142 D148 -2.98728 -0.00055 -0.00121 0.00000 -0.00119 -2.98847 D149 1.26530 -0.00053 0.00864 0.00000 0.00865 1.27395 D150 -0.87362 0.00029 0.00468 0.00000 0.00469 -0.86893 D151 -0.98653 -0.00071 0.00336 0.00000 0.00339 -0.98314 D152 -3.01713 -0.00069 0.01322 0.00000 0.01323 -3.00390 D153 1.12714 0.00014 0.00926 0.00000 0.00927 1.13641 D154 -2.56425 -0.00061 -0.02108 0.00000 -0.02107 -2.58532 D155 0.15782 -0.00039 -0.00812 0.00000 -0.00812 0.14970 D156 0.34328 -0.00042 -0.00134 0.00000 -0.00132 0.34197 D157 3.06536 -0.00021 0.01162 0.00000 0.01163 3.07699 D158 2.61135 0.00059 0.01018 0.00000 0.01019 2.62154 D159 -1.58626 0.00043 0.00845 0.00000 0.00846 -1.57780 D160 0.49330 0.00057 0.01519 0.00000 0.01520 0.50850 D161 -0.16211 -0.00041 -0.00398 0.00000 -0.00400 -0.16611 D162 1.92346 -0.00056 -0.00570 0.00000 -0.00572 1.91774 D163 -2.28016 -0.00042 0.00103 0.00000 0.00101 -2.27914 D164 2.18031 -0.00011 -0.00368 0.00000 -0.00367 2.17664 D165 -1.99699 -0.00004 -0.00140 0.00000 -0.00139 -1.99838 D166 0.07656 -0.00003 -0.00606 0.00000 -0.00605 0.07050 D167 0.05530 0.00018 0.00412 0.00000 0.00412 0.05942 D168 2.16119 0.00024 0.00640 0.00000 0.00639 2.16759 D169 -2.04845 0.00025 0.00173 0.00000 0.00173 -2.04672 D170 -2.04171 0.00008 0.00283 0.00000 0.00283 -2.03888 D171 0.06418 0.00014 0.00511 0.00000 0.00511 0.06929 D172 2.13772 0.00015 0.00044 0.00000 0.00044 2.13817 D173 -0.59358 -0.00055 -0.00434 0.00000 -0.00435 -0.59793 D174 1.54519 0.00121 -0.01188 0.00000 -0.01187 1.53333 D175 -2.65127 0.00018 -0.01037 0.00000 -0.01036 -2.66163 D176 -2.69398 -0.00079 -0.00717 0.00000 -0.00718 -2.70116 D177 -0.55520 0.00097 -0.01470 0.00000 -0.01469 -0.56990 D178 1.53152 -0.00007 -0.01320 0.00000 -0.01319 1.51833 D179 1.49368 -0.00067 -0.00592 0.00000 -0.00593 1.48775 D180 -2.65073 0.00109 -0.01346 0.00000 -0.01345 -2.66418 D181 -0.56401 0.00005 -0.01195 0.00000 -0.01194 -0.57595 Item Value Threshold Converged? Maximum Force 0.006828 0.000450 NO RMS Force 0.001230 0.000300 NO Maximum Displacement 0.342315 0.001800 NO RMS Displacement 0.057829 0.001200 NO Predicted change in Energy=-3.479378D-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 -0.864647 0.151520 -0.654917 2 6 0 -2.395258 0.167989 -0.344821 3 6 0 -2.977057 1.563703 -0.655758 4 6 0 -2.343707 2.709946 0.166832 5 6 0 -1.008084 2.308531 0.804866 6 6 0 -0.088369 1.452802 -0.116768 7 1 0 -0.833926 0.256118 -1.748223 8 6 0 -0.178146 -1.205851 -0.354667 9 16 0 -3.242712 -1.066603 -1.491926 10 6 0 -4.288948 -1.902120 -0.241100 11 1 0 -2.802378 1.738788 -1.723237 12 1 0 -4.060560 1.533547 -0.518637 13 1 0 -3.024453 3.026222 0.963624 14 1 0 -2.209124 3.579644 -0.484364 15 1 0 -1.187137 1.734090 1.714971 16 1 0 -0.460834 3.207597 1.114171 17 6 0 0.323993 2.303717 -1.332856 18 6 0 1.117378 1.095280 0.814172 19 6 0 -3.475974 -2.002805 1.042362 20 16 0 -2.823082 -0.331459 1.415172 21 6 0 3.642497 -0.544288 -0.676910 22 1 0 -5.209520 -1.335985 -0.077274 23 1 0 -4.542277 -2.889912 -0.637838 24 1 0 -2.652856 -2.713390 0.931680 25 1 0 -4.097361 -2.304994 1.890750 26 1 0 -0.559280 2.587361 -1.911750 27 8 0 0.855798 0.570824 1.888401 28 6 0 2.574792 1.524368 0.534852 29 1 0 0.825375 3.227600 -1.028324 30 1 0 -0.174417 -1.396326 0.719620 31 1 0 -0.778825 -1.989386 -0.827806 32 6 0 1.210213 -1.150633 -0.918602 33 6 0 2.366741 -1.264759 -0.252380 34 1 0 1.255172 -0.798705 -1.948646 35 1 0 0.986181 1.755459 -2.006641 36 6 0 2.550108 -1.655654 1.203467 37 1 0 1.606133 -1.689293 1.745660 38 1 0 2.998873 -2.653848 1.272547 39 6 0 3.505225 -0.554584 1.759947 40 1 0 3.079261 -0.056499 2.630254 41 1 0 4.472181 -0.972835 2.051392 42 6 0 3.683901 0.420190 0.566817 43 1 0 2.801658 2.218910 1.353293 44 1 0 2.657624 2.094502 -0.389043 45 1 0 4.645608 0.945910 0.607727 46 6 0 3.601389 0.173241 -2.029312 47 1 0 2.763759 0.863197 -2.125546 48 1 0 4.523484 0.745780 -2.176052 49 1 0 3.526697 -0.550408 -2.847801 50 6 0 4.884722 -1.467608 -0.694725 51 1 0 5.798384 -0.871968 -0.798593 52 1 0 4.827941 -2.147490 -1.551007 53 1 0 4.986318 -2.079192 0.202967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4380195 0.1590386 0.1480051 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 2535.1638220800 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 = 2535.0831088098 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= 1.34D-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= 0.999999 -0.001124 0.000098 -0.000804 Ang= -0.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002439 -0.000205 0.001923 Ang= 0.36 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= 26694867. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2943 1726. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2959 1424. Error on total polarization charges = 0.01155 SCF Done: E(RB3LYP) = -1651.88206090 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.000141232 0.000279625 -0.000257593 2 6 -0.000311151 0.000281940 0.000437030 3 6 -0.000132255 0.001141818 -0.000130685 4 6 -0.000496157 -0.000083217 -0.000313037 5 6 -0.000425880 -0.000386863 0.000210850 6 6 0.000746015 -0.000182824 0.001310155 7 1 -0.000437794 -0.000025793 0.000156389 8 6 0.000604658 0.000251069 -0.000955948 9 16 0.000471086 0.000051104 0.000234003 10 6 0.000128154 0.000305610 -0.000149831 11 1 -0.000104131 -0.000243821 0.000123499 12 1 0.000243395 -0.000325328 0.000229701 13 1 -0.000068520 0.000189379 -0.000186257 14 1 0.000219058 0.000000205 -0.000024783 15 1 -0.000004468 0.000278668 0.000106442 16 1 0.000066336 0.000048534 -0.000088834 17 6 0.000430193 0.000422098 -0.000399645 18 6 -0.003369930 -0.001421278 -0.002665594 19 6 -0.000359947 -0.000285877 -0.000038892 20 16 0.000251179 -0.000688867 -0.000399097 21 6 0.000152261 -0.000085144 -0.000137505 22 1 -0.000135057 -0.000057459 0.000024860 23 1 -0.000166758 0.000010613 0.000085132 24 1 0.000110994 0.000050332 0.000065267 25 1 0.000067129 -0.000045035 0.000088599 26 1 -0.000172145 -0.000162611 0.000215900 27 8 0.002035511 0.000900858 0.001170626 28 6 0.000790776 0.000071952 0.000074952 29 1 0.000010975 0.000074226 0.000183953 30 1 -0.000036793 -0.000144726 0.000161382 31 1 -0.000116727 0.000032829 -0.000113145 32 6 -0.000157378 -0.000242324 0.000249729 33 6 -0.000660327 0.000422564 0.000166158 34 1 0.000084610 0.000129782 0.000022722 35 1 0.000110075 0.000032024 -0.000084815 36 6 0.000579851 -0.000228406 0.000071269 37 1 0.000093615 0.000096611 -0.000054112 38 1 -0.000079379 -0.000100863 0.000161409 39 6 -0.000277576 -0.000563682 -0.000016154 40 1 0.000126066 -0.000035239 -0.000055504 41 1 -0.000003576 0.000113445 -0.000036424 42 6 0.000307348 -0.000103927 -0.000496294 43 1 -0.000105162 0.000002040 0.000288014 44 1 0.000189070 0.000104792 0.000237560 45 1 -0.000096245 -0.000012385 0.000026576 46 6 -0.000051667 0.000117349 0.000177758 47 1 -0.000226062 -0.000082114 0.000180821 48 1 0.000035010 -0.000058478 -0.000003964 49 1 -0.000015438 -0.000024261 -0.000057948 50 6 0.000226410 -0.000015735 0.000193967 51 1 -0.000086441 0.000014667 0.000055778 52 1 -0.000072302 0.000037918 -0.000021951 53 1 -0.000051740 0.000144205 -0.000022490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003369930 RMS 0.000496501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966144 RMS 0.000196474 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 Update second derivatives using D2CorX and points 4 3 6 7 5 8 ITU= 0 -1 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00230 0.00235 0.00281 0.00342 Eigenvalues --- 0.00395 0.00466 0.00570 0.00748 0.00890 Eigenvalues --- 0.01101 0.01352 0.01460 0.01562 0.01780 Eigenvalues --- 0.02036 0.02447 0.02724 0.02856 0.03114 Eigenvalues --- 0.03514 0.03538 0.03728 0.03830 0.04063 Eigenvalues --- 0.04254 0.04284 0.04447 0.04523 0.04679 Eigenvalues --- 0.04813 0.04825 0.04891 0.04999 0.05078 Eigenvalues --- 0.05194 0.05237 0.05277 0.05323 0.05437 Eigenvalues --- 0.05512 0.05581 0.05589 0.05611 0.05703 Eigenvalues --- 0.05817 0.05828 0.05968 0.06110 0.06362 Eigenvalues --- 0.06599 0.06875 0.07084 0.07498 0.08061 Eigenvalues --- 0.08114 0.08367 0.08493 0.08549 0.08571 Eigenvalues --- 0.08577 0.08652 0.09162 0.09456 0.09844 Eigenvalues --- 0.10079 0.10232 0.10342 0.10568 0.10902 Eigenvalues --- 0.10950 0.11067 0.11515 0.11959 0.12294 Eigenvalues --- 0.12753 0.13810 0.15566 0.15641 0.15854 Eigenvalues --- 0.15950 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16042 0.16102 0.17117 0.17970 Eigenvalues --- 0.19198 0.19549 0.20353 0.20396 0.20557 Eigenvalues --- 0.20868 0.21948 0.22281 0.23551 0.24337 Eigenvalues --- 0.24462 0.25227 0.25435 0.25493 0.25849 Eigenvalues --- 0.25992 0.26224 0.26949 0.27015 0.27286 Eigenvalues --- 0.27825 0.28030 0.28399 0.28790 0.28808 Eigenvalues --- 0.29344 0.29728 0.29901 0.29962 0.32136 Eigenvalues --- 0.32401 0.33296 0.33614 0.33704 0.33748 Eigenvalues --- 0.33756 0.33948 0.33960 0.33991 0.34026 Eigenvalues --- 0.34044 0.34071 0.34087 0.34092 0.34103 Eigenvalues --- 0.34145 0.34159 0.34174 0.34188 0.34207 Eigenvalues --- 0.34311 0.34339 0.34355 0.34382 0.34471 Eigenvalues --- 0.34738 0.34878 0.35016 0.35022 0.35452 Eigenvalues --- 0.36625 0.54137 0.86868 RFO step: Lambda=-5.59890300D-04 EMin= 1.94662275D-03 Quartic linear search produced a step of -0.01299. Iteration 1 RMS(Cart)= 0.06090122 RMS(Int)= 0.00135530 Iteration 2 RMS(Cart)= 0.00222961 RMS(Int)= 0.00016685 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00016685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95136 -0.00031 0.00007 -0.00419 -0.00417 2.94720 R2 3.03861 0.00024 -0.00003 0.00384 0.00361 3.04222 R3 2.07629 0.00009 0.00000 0.00067 0.00067 2.07696 R4 2.92992 -0.00002 0.00004 -0.00240 -0.00239 2.92753 R5 2.91728 -0.00033 0.00003 -0.00434 -0.00424 2.91304 R6 3.56465 -0.00021 0.00003 -0.00163 -0.00189 3.56276 R7 3.55050 -0.00052 0.00004 -0.00649 -0.00672 3.54379 R8 2.92246 -0.00038 0.00003 -0.00419 -0.00406 2.91840 R9 2.07068 0.00026 -0.00001 0.00128 0.00127 2.07195 R10 2.06464 0.00000 0.00000 -0.00001 -0.00001 2.06463 R11 2.89820 -0.00017 -0.00001 0.00008 0.00009 2.89829 R12 2.06864 0.00008 0.00000 0.00042 0.00042 2.06906 R13 2.06883 0.00005 0.00000 0.00037 0.00037 2.06921 R14 2.94431 -0.00033 -0.00001 -0.00154 -0.00159 2.94272 R15 2.06174 0.00023 -0.00001 0.00068 0.00067 2.06241 R16 2.07308 -0.00007 0.00001 -0.00102 -0.00102 2.07207 R17 2.91102 -0.00038 0.00001 -0.00312 -0.00311 2.90791 R18 2.95686 -0.00072 0.00002 -0.00005 -0.00007 2.95679 R19 2.06178 -0.00014 0.00001 -0.00079 -0.00078 2.06100 R20 2.06889 0.00012 -0.00002 0.00133 0.00131 2.07020 R21 2.83371 0.00057 0.00000 0.00264 0.00265 2.83637 R22 3.46251 -0.00010 -0.00001 0.00253 0.00266 3.46518 R23 2.87731 -0.00028 0.00001 -0.00140 -0.00107 2.87625 R24 2.06560 -0.00013 0.00000 -0.00086 -0.00085 2.06475 R25 2.06777 0.00000 0.00000 -0.00002 -0.00002 2.06775 R26 2.06642 -0.00011 0.00001 -0.00121 -0.00120 2.06522 R27 2.06809 0.00019 -0.00001 0.00125 0.00124 2.06933 R28 2.06410 -0.00011 -0.00001 0.00022 0.00021 2.06431 R29 2.31246 0.00067 -0.00002 0.00301 0.00299 2.31545 R30 2.91912 -0.00012 0.00000 0.00066 0.00062 2.91974 R31 3.46323 -0.00007 0.00002 -0.00258 -0.00240 3.46083 R32 2.06552 -0.00010 0.00001 -0.00085 -0.00085 2.06467 R33 2.06768 -0.00005 0.00000 -0.00028 -0.00028 2.06740 R34 2.88260 0.00010 0.00001 -0.00067 -0.00066 2.88194 R35 2.97522 -0.00021 0.00001 -0.00238 -0.00234 2.97288 R36 2.89414 0.00008 -0.00001 0.00065 0.00065 2.89479 R37 2.92509 0.00004 -0.00001 0.00004 0.00004 2.92512 R38 2.95810 -0.00019 0.00001 -0.00108 -0.00105 2.95705 R39 2.07328 0.00016 0.00000 0.00013 0.00013 2.07341 R40 2.05754 -0.00002 0.00000 -0.00048 -0.00048 2.05706 R41 2.53141 0.00022 0.00000 0.00146 0.00151 2.53292 R42 2.05873 -0.00013 0.00000 -0.00046 -0.00046 2.05827 R43 2.86959 -0.00039 0.00001 -0.00173 -0.00170 2.86789 R44 2.05815 0.00014 -0.00001 0.00071 0.00070 2.05885 R45 2.07229 -0.00002 0.00000 -0.00034 -0.00034 2.07195 R46 2.94838 -0.00021 0.00002 -0.00160 -0.00151 2.94687 R47 2.05882 0.00006 0.00000 0.00010 0.00010 2.05892 R48 2.06567 0.00004 0.00000 0.00007 0.00007 2.06573 R49 2.93101 -0.00035 0.00002 -0.00224 -0.00221 2.92879 R50 2.07262 0.00006 0.00000 0.00027 0.00027 2.07289 R51 2.05878 -0.00020 -0.00001 0.00004 0.00002 2.05881 R52 2.06974 0.00000 0.00000 -0.00019 -0.00019 2.06954 R53 2.06938 0.00006 0.00000 0.00044 0.00044 2.06982 R54 2.07040 0.00007 0.00000 0.00043 0.00042 2.07082 R55 2.06895 0.00004 0.00000 0.00016 0.00016 2.06911 R56 2.06163 0.00015 0.00000 0.00093 0.00093 2.06256 A1 1.98029 0.00001 0.00000 0.00180 0.00168 1.98198 A2 1.79668 0.00014 -0.00007 0.00734 0.00723 1.80392 A3 1.98747 -0.00017 0.00009 -0.00916 -0.00880 1.97867 A4 1.81572 -0.00015 -0.00002 0.00018 0.00023 1.81595 A5 2.01520 0.00014 -0.00007 0.00514 0.00486 2.02007 A6 1.83761 0.00002 0.00006 -0.00456 -0.00446 1.83316 A7 1.91653 0.00005 -0.00001 0.00489 0.00453 1.92106 A8 1.88877 -0.00009 0.00007 -0.00708 -0.00676 1.88202 A9 1.98925 0.00021 0.00001 0.00212 0.00240 1.99165 A10 1.87542 0.00009 -0.00009 0.00632 0.00658 1.88200 A11 1.92111 -0.00019 0.00002 -0.00448 -0.00426 1.91685 A12 1.86854 -0.00008 0.00000 -0.00169 -0.00241 1.86613 A13 1.99175 0.00003 0.00004 -0.00259 -0.00268 1.98907 A14 1.85522 0.00009 -0.00001 0.00005 0.00010 1.85531 A15 1.90024 0.00017 -0.00006 0.00672 0.00668 1.90692 A16 1.91183 -0.00017 0.00001 -0.00181 -0.00181 1.91002 A17 1.93890 -0.00008 0.00000 -0.00105 -0.00098 1.93792 A18 1.85956 -0.00003 0.00001 -0.00120 -0.00122 1.85834 A19 1.96486 0.00018 -0.00002 0.00198 0.00177 1.96663 A20 1.92477 -0.00012 0.00003 -0.00255 -0.00248 1.92228 A21 1.89944 -0.00006 0.00000 -0.00165 -0.00158 1.89786 A22 1.89060 0.00003 0.00001 -0.00056 -0.00046 1.89014 A23 1.92658 -0.00008 -0.00003 0.00241 0.00242 1.92900 A24 1.85447 0.00004 0.00000 0.00027 0.00024 1.85471 A25 1.99516 -0.00009 -0.00005 0.00191 0.00154 1.99670 A26 1.91975 0.00002 0.00003 -0.00072 -0.00064 1.91911 A27 1.91476 0.00004 -0.00001 0.00104 0.00116 1.91592 A28 1.87668 -0.00004 0.00002 -0.00262 -0.00249 1.87419 A29 1.89909 0.00014 -0.00002 0.00288 0.00293 1.90202 A30 1.85269 -0.00008 0.00003 -0.00289 -0.00289 1.84980 A31 1.93635 -0.00003 0.00002 -0.00345 -0.00355 1.93280 A32 1.88815 0.00002 -0.00003 0.00290 0.00298 1.89113 A33 1.96733 0.00002 -0.00003 0.00128 0.00111 1.96844 A34 1.89822 0.00016 -0.00007 0.00501 0.00491 1.90313 A35 1.80126 -0.00019 0.00000 0.00054 0.00072 1.80199 A36 1.97102 0.00003 0.00011 -0.00636 -0.00625 1.96477 A37 1.92307 -0.00020 -0.00001 -0.00075 -0.00079 1.92228 A38 1.87542 0.00036 -0.00003 0.00363 0.00371 1.87913 A39 1.88061 -0.00014 0.00010 -0.00564 -0.00571 1.87491 A40 1.87807 0.00000 -0.00001 0.00132 0.00129 1.87935 A41 1.95364 -0.00001 -0.00003 0.00132 0.00129 1.95493 A42 1.95176 0.00000 -0.00001 0.00024 0.00032 1.95207 A43 1.71110 0.00014 -0.00005 0.01038 0.00856 1.71965 A44 1.87624 -0.00013 -0.00002 0.00428 0.00379 1.88003 A45 1.92520 -0.00002 0.00002 -0.00217 -0.00202 1.92318 A46 1.87164 0.00006 0.00001 -0.00205 -0.00187 1.86977 A47 1.93648 0.00003 0.00000 -0.00018 -0.00016 1.93632 A48 1.94932 0.00002 0.00001 -0.00138 -0.00119 1.94813 A49 1.90384 0.00005 -0.00001 0.00141 0.00136 1.90519 A50 1.92302 0.00046 -0.00006 0.00747 0.00741 1.93042 A51 1.94904 -0.00014 0.00002 -0.00202 -0.00201 1.94703 A52 1.95196 -0.00011 0.00003 -0.00297 -0.00294 1.94901 A53 1.87381 -0.00011 -0.00001 0.00051 0.00050 1.87431 A54 1.86850 -0.00018 0.00001 -0.00227 -0.00225 1.86625 A55 1.89404 0.00007 0.00002 -0.00069 -0.00068 1.89336 A56 2.04372 -0.00032 -0.00003 0.00014 0.00000 2.04373 A57 2.16034 -0.00004 0.00004 -0.00192 -0.00189 2.15845 A58 2.07084 0.00022 -0.00004 -0.00108 -0.00125 2.06959 A59 1.87694 0.00001 0.00001 -0.00279 -0.00315 1.87379 A60 1.93876 0.00018 -0.00002 0.00426 0.00420 1.94297 A61 1.94833 -0.00009 0.00000 -0.00064 -0.00044 1.94788 A62 1.92325 -0.00011 0.00001 -0.00039 -0.00027 1.92298 A63 1.87178 0.00000 0.00001 -0.00219 -0.00204 1.86974 A64 1.90354 0.00000 -0.00001 0.00144 0.00140 1.90494 A65 1.70418 0.00005 0.00004 -0.00704 -0.00861 1.69557 A66 1.66240 -0.00007 -0.00002 -0.00182 -0.00184 1.66057 A67 2.03152 0.00018 0.00001 0.00390 0.00390 2.03542 A68 1.97431 0.00002 -0.00002 -0.00020 -0.00023 1.97408 A69 1.99465 0.00005 0.00003 0.00112 0.00114 1.99579 A70 1.93200 -0.00006 0.00002 -0.00564 -0.00562 1.92638 A71 1.86591 -0.00011 -0.00002 0.00175 0.00173 1.86764 A72 2.05879 -0.00040 -0.00003 0.00021 0.00001 2.05880 A73 1.80909 0.00013 -0.00001 -0.00078 -0.00078 1.80831 A74 1.95052 0.00026 0.00002 0.00284 0.00294 1.95346 A75 1.85959 0.00002 0.00000 -0.00296 -0.00285 1.85674 A76 1.91005 0.00015 0.00001 0.00227 0.00226 1.91231 A77 1.86061 -0.00016 0.00002 -0.00257 -0.00256 1.85805 A78 2.22582 -0.00025 -0.00001 0.00207 0.00202 2.22783 A79 1.98851 0.00013 0.00001 -0.00103 -0.00099 1.98753 A80 2.05118 0.00011 0.00001 -0.00094 -0.00092 2.05026 A81 2.14529 0.00028 0.00006 -0.00077 -0.00074 2.14455 A82 1.86232 0.00006 -0.00004 0.00002 -0.00005 1.86227 A83 2.21805 -0.00039 0.00001 -0.00039 -0.00035 2.21770 A84 1.96121 0.00008 -0.00003 0.00361 0.00357 1.96478 A85 1.92210 -0.00004 0.00003 -0.00258 -0.00256 1.91954 A86 1.80720 -0.00005 -0.00001 -0.00108 -0.00110 1.80610 A87 1.87048 0.00006 -0.00001 0.00180 0.00180 1.87228 A88 1.95500 0.00006 -0.00001 0.00130 0.00128 1.95628 A89 1.94915 -0.00011 0.00003 -0.00327 -0.00323 1.94593 A90 1.94788 -0.00003 0.00002 -0.00275 -0.00274 1.94514 A91 1.94614 -0.00009 0.00001 -0.00004 -0.00003 1.94611 A92 1.81283 0.00010 -0.00001 -0.00042 -0.00045 1.81237 A93 1.88368 0.00003 0.00000 0.00137 0.00137 1.88505 A94 1.95219 -0.00009 0.00001 -0.00214 -0.00212 1.95007 A95 1.92161 0.00007 -0.00002 0.00396 0.00395 1.92556 A96 1.97942 0.00039 -0.00002 0.00561 0.00555 1.98498 A97 1.79225 -0.00003 -0.00003 -0.00233 -0.00238 1.78987 A98 1.92427 -0.00021 0.00004 -0.00383 -0.00380 1.92047 A99 1.95778 -0.00030 -0.00001 -0.00238 -0.00235 1.95543 A100 1.85868 0.00004 0.00000 0.00314 0.00315 1.86183 A101 1.95364 0.00011 0.00003 -0.00047 -0.00044 1.95320 A102 1.97724 0.00025 0.00000 0.00178 0.00178 1.97902 A103 1.91837 0.00004 -0.00001 0.00064 0.00063 1.91900 A104 1.93077 -0.00005 0.00000 -0.00047 -0.00047 1.93030 A105 1.88011 -0.00017 0.00001 -0.00166 -0.00165 1.87845 A106 1.87553 -0.00006 0.00000 -0.00023 -0.00023 1.87530 A107 1.87835 -0.00001 0.00000 -0.00019 -0.00020 1.87815 A108 1.92415 0.00009 -0.00001 0.00089 0.00089 1.92504 A109 1.91538 0.00008 0.00000 0.00095 0.00095 1.91632 A110 1.98194 -0.00001 -0.00001 -0.00044 -0.00045 1.98149 A111 1.88253 -0.00006 0.00000 -0.00006 -0.00006 1.88247 A112 1.88086 -0.00005 0.00001 -0.00055 -0.00054 1.88032 A113 1.87576 -0.00005 0.00001 -0.00085 -0.00084 1.87492 D1 0.77389 -0.00024 -0.00011 -0.02884 -0.02897 0.74493 D2 2.81614 -0.00016 -0.00019 -0.02262 -0.02246 2.79368 D3 -1.39058 -0.00018 -0.00013 -0.02831 -0.02865 -1.41924 D4 -1.17696 -0.00015 -0.00005 -0.03392 -0.03403 -1.21099 D5 0.86529 -0.00007 -0.00013 -0.02769 -0.02752 0.83777 D6 2.94175 -0.00010 -0.00007 -0.03339 -0.03372 2.90803 D7 3.12658 -0.00018 -0.00012 -0.02876 -0.02905 3.09752 D8 -1.11436 -0.00010 -0.00020 -0.02254 -0.02255 -1.13691 D9 0.96210 -0.00013 -0.00015 -0.02824 -0.02874 0.93336 D10 0.17197 0.00022 0.00012 0.03590 0.03604 0.20801 D11 -1.90883 0.00003 0.00022 0.03001 0.03028 -1.87854 D12 2.18221 -0.00003 0.00012 0.03515 0.03535 2.21756 D13 2.11120 0.00032 0.00003 0.04541 0.04541 2.15661 D14 0.03040 0.00013 0.00013 0.03952 0.03966 0.07006 D15 -2.16175 0.00007 0.00003 0.04466 0.04472 -2.11702 D16 -2.16771 0.00031 0.00006 0.04255 0.04256 -2.12515 D17 2.03467 0.00012 0.00016 0.03666 0.03680 2.07148 D18 -0.15747 0.00006 0.00006 0.04179 0.04187 -0.11560 D19 -1.17621 -0.00009 0.00007 -0.02699 -0.02684 -1.20305 D20 0.86514 0.00002 0.00003 -0.02374 -0.02360 0.84154 D21 2.97099 0.00014 0.00005 -0.02455 -0.02433 2.94666 D22 1.16022 -0.00009 0.00009 -0.02865 -0.02860 1.13162 D23 -3.08162 0.00001 0.00005 -0.02540 -0.02536 -3.10698 D24 -0.97577 0.00013 0.00008 -0.02621 -0.02609 -1.00186 D25 -3.13127 -0.00019 0.00007 -0.02872 -0.02871 3.12320 D26 -1.08993 -0.00009 0.00004 -0.02547 -0.02547 -1.11540 D27 1.01593 0.00003 0.00006 -0.02629 -0.02620 0.98973 D28 -1.05113 0.00007 0.00009 -0.00840 -0.00823 -1.05937 D29 1.05797 -0.00007 0.00012 -0.01222 -0.01205 1.04591 D30 3.05506 0.00002 0.00009 -0.01039 -0.01022 3.04484 D31 -3.10173 0.00010 0.00006 -0.00620 -0.00641 -3.10813 D32 -0.99263 -0.00003 0.00009 -0.01002 -0.01022 -1.00285 D33 1.00447 0.00005 0.00007 -0.00819 -0.00840 0.99607 D34 1.15251 0.00024 0.00010 -0.00537 -0.00496 1.14755 D35 -3.02157 0.00010 0.00014 -0.00919 -0.00878 -3.03035 D36 -1.02448 0.00019 0.00011 -0.00736 -0.00695 -1.03143 D37 2.32883 -0.00009 0.00047 -0.08950 -0.08905 2.23978 D38 -1.88577 -0.00003 0.00044 -0.08407 -0.08376 -1.96954 D39 0.17748 -0.00024 0.00041 -0.08692 -0.08661 0.09087 D40 -1.84485 0.00028 -0.00049 0.09194 0.09129 -1.75356 D41 2.27632 0.00020 -0.00049 0.08741 0.08687 2.36320 D42 0.24307 0.00024 -0.00039 0.08321 0.08265 0.32572 D43 0.29831 0.00012 -0.00008 0.03340 0.03337 0.33168 D44 -1.81541 0.00004 -0.00010 0.03458 0.03451 -1.78089 D45 2.43997 0.00009 -0.00012 0.03664 0.03652 2.47649 D46 -1.77899 0.00011 -0.00010 0.03633 0.03627 -1.74272 D47 2.39048 0.00003 -0.00012 0.03750 0.03741 2.42789 D48 0.36267 0.00008 -0.00014 0.03956 0.03942 0.40209 D49 2.45456 0.00031 -0.00012 0.03956 0.03947 2.49403 D50 0.34085 0.00023 -0.00014 0.04073 0.04061 0.38146 D51 -1.68696 0.00028 -0.00016 0.04279 0.04262 -1.64434 D52 0.71014 -0.00013 0.00010 -0.02608 -0.02598 0.68417 D53 -1.40286 -0.00004 0.00009 -0.02347 -0.02334 -1.42620 D54 2.84861 0.00002 0.00004 -0.02016 -0.02013 2.82848 D55 2.84326 -0.00015 0.00014 -0.02841 -0.02828 2.81498 D56 0.73026 -0.00005 0.00012 -0.02579 -0.02564 0.70461 D57 -1.30146 0.00001 0.00007 -0.02249 -0.02244 -1.32390 D58 -1.41621 -0.00012 0.00014 -0.02707 -0.02692 -1.44313 D59 2.75397 -0.00003 0.00012 -0.02446 -0.02428 2.72968 D60 0.72225 0.00003 0.00007 -0.02115 -0.02108 0.70118 D61 -0.95005 0.00006 -0.00014 -0.00891 -0.00902 -0.95907 D62 1.12469 0.00016 -0.00021 -0.00428 -0.00443 1.12026 D63 -3.06138 0.00017 -0.00011 -0.00900 -0.00897 -3.07035 D64 1.18661 0.00000 -0.00012 -0.01049 -0.01066 1.17595 D65 -3.02183 0.00011 -0.00018 -0.00587 -0.00607 -3.02790 D66 -0.92472 0.00011 -0.00009 -0.01058 -0.01061 -0.93533 D67 -3.09702 -0.00004 -0.00007 -0.01378 -0.01387 -3.11089 D68 -1.02228 0.00006 -0.00014 -0.00916 -0.00928 -1.03155 D69 1.07484 0.00007 -0.00005 -0.01387 -0.01382 1.06102 D70 1.02242 0.00000 0.00002 0.00797 0.00800 1.03042 D71 3.10318 0.00008 -0.00003 0.01225 0.01223 3.11541 D72 -1.05357 -0.00001 0.00003 0.00779 0.00783 -1.04574 D73 -1.08232 -0.00006 0.00005 0.00751 0.00764 -1.07468 D74 0.99844 0.00002 0.00001 0.01178 0.01188 1.01032 D75 3.12488 -0.00007 0.00006 0.00732 0.00747 3.13235 D76 -3.07080 0.00006 0.00004 0.00733 0.00727 -3.06353 D77 -0.99003 0.00014 -0.00001 0.01161 0.01150 -0.97853 D78 1.13640 0.00005 0.00004 0.00715 0.00710 1.14350 D79 -1.15436 -0.00082 -0.00020 -0.05837 -0.05849 -1.21285 D80 2.12736 0.00031 0.00006 -0.03422 -0.03416 2.09320 D81 0.93578 -0.00097 -0.00019 -0.06152 -0.06173 0.87405 D82 -2.06568 0.00016 0.00007 -0.03736 -0.03740 -2.10308 D83 2.98227 -0.00088 -0.00023 -0.05831 -0.05849 2.92378 D84 -0.01920 0.00025 0.00004 -0.03416 -0.03416 -0.05336 D85 2.07888 -0.00045 0.00000 -0.00060 -0.00078 2.07811 D86 -0.85488 -0.00036 -0.00012 -0.00101 -0.00125 -0.85613 D87 -0.03815 -0.00011 -0.00003 0.00326 0.00319 -0.03496 D88 -2.97191 -0.00002 -0.00015 0.00285 0.00272 -2.96919 D89 -2.14708 -0.00011 0.00001 0.00045 0.00039 -2.14670 D90 1.20234 -0.00002 -0.00011 0.00004 -0.00008 1.20225 D91 -0.65092 0.00017 -0.00029 0.06060 0.06050 -0.59042 D92 1.46259 0.00010 -0.00030 0.06175 0.06147 1.52405 D93 -2.74940 0.00018 -0.00029 0.06103 0.06088 -2.68852 D94 0.89188 -0.00007 0.00004 -0.00862 -0.00870 0.88317 D95 -1.21395 -0.00005 0.00004 -0.00891 -0.00887 -1.22282 D96 2.94046 -0.00012 0.00006 -0.01334 -0.01334 2.92712 D97 -1.21453 0.00003 0.00004 -0.00856 -0.00854 -1.22307 D98 2.96283 0.00004 0.00004 -0.00886 -0.00870 2.95413 D99 0.83405 -0.00002 0.00006 -0.01328 -0.01317 0.82087 D100 2.94042 -0.00007 0.00004 -0.00927 -0.00933 2.93109 D101 0.83459 -0.00005 0.00004 -0.00956 -0.00949 0.82510 D102 -1.29419 -0.00012 0.00006 -0.01399 -0.01397 -1.30815 D103 -2.24554 -0.00049 -0.00029 -0.01378 -0.01390 -2.25944 D104 1.98800 -0.00039 -0.00026 -0.00961 -0.00976 1.97825 D105 -0.00919 -0.00039 -0.00029 -0.00746 -0.00766 -0.01684 D106 1.03821 0.00069 -0.00003 0.01064 0.01068 1.04889 D107 -1.01143 0.00079 0.00000 0.01481 0.01482 -0.99661 D108 -3.00861 0.00080 -0.00003 0.01695 0.01692 -2.99169 D109 -0.69524 -0.00022 0.00023 -0.04995 -0.04943 -0.74466 D110 1.42034 -0.00005 0.00022 -0.04671 -0.04642 1.37392 D111 -2.79300 -0.00011 0.00022 -0.04648 -0.04609 -2.83909 D112 1.95545 -0.00016 -0.00004 -0.00536 -0.00543 1.95003 D113 -0.85050 0.00005 -0.00012 -0.00209 -0.00221 -0.85271 D114 -0.14667 -0.00024 -0.00008 -0.00709 -0.00718 -0.15384 D115 -2.95262 -0.00003 -0.00015 -0.00382 -0.00396 -2.95658 D116 -2.31786 -0.00027 -0.00004 -0.01272 -0.01277 -2.33063 D117 1.15937 -0.00005 -0.00011 -0.00945 -0.00956 1.14981 D118 -1.24777 0.00015 0.00013 0.00743 0.00757 -1.24020 D119 0.86876 -0.00003 0.00009 0.00600 0.00610 0.87486 D120 2.95304 -0.00002 0.00012 0.00238 0.00252 2.95557 D121 0.88311 0.00033 0.00015 0.01134 0.01148 0.89459 D122 2.99964 0.00015 0.00010 0.00991 0.01001 3.00965 D123 -1.19926 0.00016 0.00013 0.00629 0.00643 -1.19283 D124 2.99088 0.00018 0.00016 0.01019 0.01034 3.00122 D125 -1.17577 0.00000 0.00011 0.00876 0.00887 -1.16690 D126 0.90852 0.00001 0.00014 0.00513 0.00529 0.91381 D127 0.92512 0.00005 -0.00003 0.00811 0.00808 0.93319 D128 3.02925 0.00002 -0.00003 0.00764 0.00761 3.03686 D129 -1.18204 0.00000 -0.00004 0.00751 0.00747 -1.17457 D130 -0.98834 -0.00001 -0.00004 0.00714 0.00710 -0.98124 D131 1.11580 -0.00003 -0.00003 0.00667 0.00664 1.12243 D132 -3.09550 -0.00006 -0.00004 0.00654 0.00650 -3.08900 D133 -3.13241 0.00012 -0.00007 0.01233 0.01226 -3.12015 D134 -1.02827 0.00010 -0.00006 0.01185 0.01179 -1.01648 D135 1.04362 0.00007 -0.00007 0.01173 0.01166 1.05527 D136 -2.93625 0.00010 0.00000 0.00325 0.00324 -2.93301 D137 1.27582 0.00007 0.00001 0.00219 0.00218 1.27801 D138 -0.82376 0.00009 0.00000 0.00289 0.00288 -0.82088 D139 -1.09454 -0.00001 -0.00002 -0.00213 -0.00215 -1.09668 D140 3.11754 -0.00004 -0.00002 -0.00319 -0.00320 3.11434 D141 1.01795 -0.00002 -0.00002 -0.00249 -0.00251 1.01545 D142 1.08807 -0.00007 0.00002 -0.00315 -0.00313 1.08493 D143 -0.98304 -0.00010 0.00002 -0.00421 -0.00419 -0.98723 D144 -3.08263 -0.00007 0.00002 -0.00351 -0.00350 -3.08612 D145 1.27222 0.00020 0.00003 0.00962 0.00966 1.28189 D146 -0.74854 0.00018 0.00009 0.01050 0.01063 -0.73791 D147 -2.89142 0.00020 0.00006 0.01043 0.01051 -2.88091 D148 -2.98847 0.00014 -0.00001 0.00658 0.00658 -2.98189 D149 1.27395 0.00012 0.00005 0.00746 0.00756 1.28151 D150 -0.86893 0.00015 0.00003 0.00739 0.00743 -0.86150 D151 -0.98314 0.00003 0.00002 0.00314 0.00320 -0.97994 D152 -3.00390 0.00001 0.00008 0.00402 0.00417 -2.99973 D153 1.13641 0.00004 0.00006 0.00395 0.00404 1.14045 D154 -2.58532 -0.00012 -0.00013 -0.00665 -0.00676 -2.59208 D155 0.14970 -0.00025 -0.00005 -0.01055 -0.01061 0.13909 D156 0.34197 -0.00021 -0.00001 -0.00621 -0.00626 0.33571 D157 3.07699 -0.00035 0.00007 -0.01012 -0.01012 3.06687 D158 2.62154 -0.00005 0.00006 -0.00043 -0.00038 2.62116 D159 -1.57780 0.00005 0.00005 0.00245 0.00249 -1.57531 D160 0.50850 -0.00012 0.00010 -0.00323 -0.00312 0.50538 D161 -0.16611 0.00001 -0.00002 0.00310 0.00311 -0.16300 D162 1.91774 0.00010 -0.00004 0.00598 0.00597 1.92371 D163 -2.27914 -0.00007 0.00001 0.00031 0.00036 -2.27879 D164 2.17664 0.00007 -0.00002 0.00274 0.00271 2.17935 D165 -1.99838 0.00003 -0.00001 0.00256 0.00254 -1.99583 D166 0.07050 0.00013 -0.00004 0.00698 0.00694 0.07744 D167 0.05942 -0.00002 0.00003 -0.00161 -0.00158 0.05784 D168 2.16759 -0.00007 0.00004 -0.00179 -0.00175 2.16584 D169 -2.04672 0.00004 0.00001 0.00264 0.00265 -2.04407 D170 -2.03888 -0.00006 0.00002 -0.00254 -0.00252 -2.04140 D171 0.06929 -0.00010 0.00003 -0.00272 -0.00269 0.06660 D172 2.13817 0.00000 0.00000 0.00170 0.00171 2.13988 D173 -0.59793 -0.00014 -0.00003 -0.00855 -0.00857 -0.60650 D174 1.53333 0.00015 -0.00007 -0.00452 -0.00462 1.52871 D175 -2.66163 0.00007 -0.00007 -0.00247 -0.00252 -2.66415 D176 -2.70116 -0.00012 -0.00004 -0.00388 -0.00391 -2.70507 D177 -0.56990 0.00018 -0.00009 0.00015 0.00003 -0.56986 D178 1.51833 0.00009 -0.00008 0.00220 0.00213 1.52046 D179 1.48775 -0.00015 -0.00004 -0.00688 -0.00691 1.48084 D180 -2.66418 0.00015 -0.00008 -0.00285 -0.00296 -2.66714 D181 -0.57595 0.00006 -0.00007 -0.00080 -0.00086 -0.57682 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.381876 0.001800 NO RMS Displacement 0.061088 0.001200 NO Predicted change in Energy=-3.172499D-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 -0.874941 0.141400 -0.637414 2 6 0 -2.406450 0.167067 -0.343915 3 6 0 -2.986204 1.555374 -0.679708 4 6 0 -2.368175 2.708466 0.140923 5 6 0 -1.019483 2.332203 0.766793 6 6 0 -0.103925 1.467674 -0.149330 7 1 0 -0.825714 0.192614 -1.734196 8 6 0 -0.200792 -1.203411 -0.267313 9 16 0 -3.232644 -1.093029 -1.477071 10 6 0 -4.180245 -2.018765 -0.209199 11 1 0 -2.790884 1.720792 -1.745841 12 1 0 -4.072316 1.529930 -0.563986 13 1 0 -3.049150 3.006108 0.944970 14 1 0 -2.259308 3.583378 -0.508424 15 1 0 -1.180356 1.771616 1.689275 16 1 0 -0.478381 3.240931 1.056129 17 6 0 0.281854 2.288936 -1.392150 18 6 0 1.124459 1.151851 0.766917 19 6 0 -3.354428 -2.030612 1.069278 20 16 0 -2.857444 -0.302142 1.414824 21 6 0 3.623113 -0.589567 -0.675578 22 1 0 -5.150583 -1.544815 -0.042975 23 1 0 -4.336212 -3.029687 -0.597778 24 1 0 -2.469896 -2.663431 0.965053 25 1 0 -3.942458 -2.374093 1.925505 26 1 0 -0.608006 2.558328 -1.966552 27 8 0 0.887721 0.712340 1.885890 28 6 0 2.575732 1.555363 0.423128 29 1 0 0.788542 3.220103 -1.117710 30 1 0 -0.187835 -1.331425 0.815706 31 1 0 -0.811228 -2.008791 -0.690232 32 6 0 1.182999 -1.187397 -0.848423 33 6 0 2.348019 -1.271557 -0.190994 34 1 0 1.217646 -0.893135 -1.896539 35 1 0 0.934105 1.724283 -2.062259 36 6 0 2.546680 -1.570473 1.283579 37 1 0 1.610990 -1.562769 1.841634 38 1 0 2.991590 -2.564866 1.407672 39 6 0 3.519557 -0.446426 1.754541 40 1 0 3.109303 0.107963 2.598000 41 1 0 4.487269 -0.854908 2.057245 42 6 0 3.682350 0.451832 0.502076 43 1 0 2.825349 2.299385 1.189924 44 1 0 2.639055 2.067245 -0.535468 45 1 0 4.647578 0.972914 0.494741 46 6 0 3.577565 0.038198 -2.072151 47 1 0 2.749750 0.733535 -2.206991 48 1 0 4.505801 0.586060 -2.266039 49 1 0 3.483715 -0.737012 -2.840216 50 6 0 4.861034 -1.518040 -0.636680 51 1 0 5.777465 -0.936180 -0.786480 52 1 0 4.796439 -2.256191 -1.442799 53 1 0 4.965048 -2.066546 0.301193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4330579 0.1603780 0.1485002 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 2536.2696190955 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 = 2536.1888726494 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= 1.33D-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= 0.999855 0.016767 -0.001315 -0.002641 Ang= 1.95 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= 26569728. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2972. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1817 24. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2972. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2785 1478. Error on total polarization charges = 0.01157 SCF Done: E(RB3LYP) = -1651.88220923 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 -0.000046300 -0.000330223 0.000551157 2 6 0.000317190 0.000948818 0.000130742 3 6 -0.000210817 -0.000407803 -0.000374341 4 6 -0.000040634 -0.000193741 0.000239899 5 6 -0.000179049 0.000375891 -0.000357254 6 6 0.000144443 0.000707390 -0.000145498 7 1 0.000430516 0.000066662 -0.000003720 8 6 -0.000534554 0.000016701 0.001253815 9 16 0.001142537 -0.000875723 -0.000648016 10 6 -0.000385108 -0.000180415 -0.000474324 11 1 -0.000012346 0.000053423 -0.000096749 12 1 -0.000066352 -0.000058535 -0.000004981 13 1 -0.000045476 0.000088544 -0.000044673 14 1 0.000126416 0.000048963 0.000008620 15 1 0.000023256 -0.000310217 0.000081670 16 1 -0.000001767 -0.000288991 0.000232526 17 6 -0.000219274 -0.000029361 0.000302932 18 6 -0.000889912 0.000647591 -0.001058532 19 6 0.000402252 0.000322521 0.000168650 20 16 0.000310148 -0.000591280 -0.000031031 21 6 0.000016100 -0.000073920 0.000104991 22 1 -0.000019628 -0.000035910 -0.000040512 23 1 -0.000030050 0.000138724 -0.000047313 24 1 0.000173294 0.000356640 -0.000357903 25 1 -0.000125727 -0.000015563 -0.000109183 26 1 0.000289698 0.000050718 -0.000212692 27 8 -0.000113524 -0.001315717 0.000599923 28 6 -0.000050214 0.000622091 0.000118701 29 1 0.000057479 -0.000101614 -0.000220203 30 1 -0.000263051 0.000315468 0.000193058 31 1 -0.000264617 -0.000361069 0.000718707 32 6 -0.000839346 0.000556349 0.000220852 33 6 0.000479363 -0.000487263 -0.000916487 34 1 -0.000015747 -0.000155321 -0.000101103 35 1 -0.000324189 -0.000055563 0.000155705 36 6 -0.000237031 0.000020472 -0.000248186 37 1 -0.000104362 -0.000266948 0.000070822 38 1 0.000050862 0.000221831 -0.000176678 39 6 0.000510525 0.000632625 0.000145239 40 1 -0.000165800 0.000127036 0.000074021 41 1 0.000241168 -0.000010047 0.000099167 42 6 0.000023533 0.000109803 0.000715343 43 1 0.000102652 0.000038308 0.000139345 44 1 -0.000128916 -0.000130241 -0.000235626 45 1 0.000294029 0.000062383 0.000160415 46 6 -0.000107285 0.000213357 -0.000242032 47 1 0.000577600 0.000155917 -0.000189396 48 1 -0.000045375 0.000095853 0.000012893 49 1 0.000037761 0.000019239 0.000010640 50 6 -0.000284972 -0.000193879 -0.000205723 51 1 0.000086243 0.000008855 -0.000063401 52 1 0.000006821 -0.000077477 0.000048645 53 1 -0.000092463 -0.000475351 0.000047077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315717 RMS 0.000358903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002321169 RMS 0.000342888 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 6 7 5 8 9 DE= -1.48D-04 DEPred=-3.17D-04 R= 4.68D-01 Trust test= 4.68D-01 RLast= 3.63D-01 DXMaxT set to 1.06D-01 ITU= 0 0 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00227 0.00236 0.00258 0.00281 0.00338 Eigenvalues --- 0.00405 0.00450 0.00579 0.00755 0.00906 Eigenvalues --- 0.01092 0.01362 0.01474 0.01763 0.01878 Eigenvalues --- 0.02076 0.02511 0.02788 0.02922 0.03068 Eigenvalues --- 0.03518 0.03590 0.03785 0.03874 0.04041 Eigenvalues --- 0.04182 0.04275 0.04459 0.04535 0.04680 Eigenvalues --- 0.04813 0.04886 0.04941 0.05051 0.05193 Eigenvalues --- 0.05221 0.05243 0.05294 0.05319 0.05439 Eigenvalues --- 0.05474 0.05573 0.05585 0.05610 0.05734 Eigenvalues --- 0.05818 0.05835 0.05975 0.06115 0.06344 Eigenvalues --- 0.06722 0.06874 0.07306 0.07527 0.08023 Eigenvalues --- 0.08095 0.08379 0.08495 0.08527 0.08583 Eigenvalues --- 0.08629 0.08866 0.09149 0.09686 0.09829 Eigenvalues --- 0.10086 0.10254 0.10313 0.10547 0.10923 Eigenvalues --- 0.10948 0.11079 0.11480 0.12005 0.12302 Eigenvalues --- 0.12924 0.13820 0.15504 0.15651 0.15914 Eigenvalues --- 0.15966 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16003 0.16073 0.16217 0.17240 0.18364 Eigenvalues --- 0.19194 0.19618 0.20328 0.20457 0.20535 Eigenvalues --- 0.21120 0.21989 0.22202 0.23627 0.24360 Eigenvalues --- 0.24960 0.25257 0.25438 0.25499 0.25917 Eigenvalues --- 0.26099 0.26706 0.26911 0.27083 0.27697 Eigenvalues --- 0.27893 0.28145 0.28425 0.28781 0.28889 Eigenvalues --- 0.29354 0.29728 0.29981 0.30636 0.32369 Eigenvalues --- 0.33075 0.33302 0.33617 0.33720 0.33751 Eigenvalues --- 0.33764 0.33942 0.33960 0.33992 0.34032 Eigenvalues --- 0.34045 0.34070 0.34087 0.34092 0.34102 Eigenvalues --- 0.34140 0.34159 0.34175 0.34192 0.34208 Eigenvalues --- 0.34339 0.34352 0.34362 0.34452 0.34601 Eigenvalues --- 0.34812 0.34931 0.35018 0.35039 0.35527 Eigenvalues --- 0.38313 0.54399 0.87110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-9.56438163D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62760 0.37240 Iteration 1 RMS(Cart)= 0.02064649 RMS(Int)= 0.00011435 Iteration 2 RMS(Cart)= 0.00017472 RMS(Int)= 0.00006199 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94720 0.00232 0.00155 0.00334 0.00491 2.95210 R2 3.04222 -0.00028 -0.00134 -0.00054 -0.00181 3.04041 R3 2.07696 -0.00016 -0.00025 0.00001 -0.00023 2.07673 R4 2.92753 0.00081 0.00089 0.00051 0.00142 2.92895 R5 2.91304 -0.00034 0.00158 -0.00260 -0.00105 2.91200 R6 3.56276 0.00096 0.00070 0.00131 0.00213 3.56490 R7 3.54379 -0.00006 0.00250 -0.00349 -0.00088 3.54290 R8 2.91840 0.00009 0.00151 -0.00100 0.00048 2.91888 R9 2.07195 -0.00006 -0.00047 0.00044 -0.00003 2.07191 R10 2.06463 -0.00005 0.00000 -0.00016 -0.00015 2.06448 R11 2.89829 0.00010 -0.00003 0.00023 0.00019 2.89848 R12 2.06906 0.00002 -0.00016 0.00025 0.00010 2.06916 R13 2.06921 0.00001 -0.00014 0.00028 0.00015 2.06935 R14 2.94272 -0.00029 0.00059 -0.00187 -0.00126 2.94146 R15 2.06241 -0.00032 -0.00025 -0.00015 -0.00040 2.06201 R16 2.07207 0.00020 0.00038 -0.00012 0.00025 2.07232 R17 2.90791 0.00014 0.00116 -0.00117 -0.00001 2.90789 R18 2.95679 0.00011 0.00003 0.00073 0.00077 2.95756 R19 2.06100 0.00030 0.00029 0.00023 0.00052 2.06152 R20 2.07020 -0.00057 -0.00049 -0.00048 -0.00097 2.06923 R21 2.83637 -0.00032 -0.00099 0.00123 0.00023 2.83659 R22 3.46518 0.00050 -0.00099 0.00200 0.00095 3.46613 R23 2.87625 0.00037 0.00040 0.00062 0.00089 2.87714 R24 2.06475 0.00000 0.00032 -0.00035 -0.00003 2.06472 R25 2.06775 0.00003 0.00001 0.00010 0.00011 2.06786 R26 2.06522 0.00025 0.00045 0.00005 0.00049 2.06571 R27 2.06933 -0.00021 -0.00046 0.00006 -0.00040 2.06893 R28 2.06431 0.00031 -0.00008 0.00047 0.00040 2.06471 R29 2.31545 -0.00144 -0.00111 0.00007 -0.00104 2.31440 R30 2.91974 -0.00025 -0.00023 -0.00034 -0.00055 2.91919 R31 3.46083 0.00022 0.00089 -0.00021 0.00062 3.46145 R32 2.06467 -0.00018 0.00032 -0.00058 -0.00026 2.06441 R33 2.06740 0.00000 0.00010 -0.00006 0.00005 2.06745 R34 2.88194 -0.00026 0.00024 0.00009 0.00032 2.88225 R35 2.97288 0.00053 0.00087 0.00008 0.00094 2.97381 R36 2.89479 -0.00048 -0.00024 -0.00070 -0.00094 2.89385 R37 2.92512 0.00010 -0.00001 0.00001 -0.00001 2.92512 R38 2.95705 -0.00064 0.00039 -0.00208 -0.00170 2.95535 R39 2.07341 0.00016 -0.00005 0.00025 0.00020 2.07361 R40 2.05706 0.00006 0.00018 -0.00033 -0.00015 2.05691 R41 2.53292 -0.00090 -0.00056 -0.00003 -0.00061 2.53231 R42 2.05827 0.00015 0.00017 -0.00004 0.00013 2.05840 R43 2.86789 0.00031 0.00063 -0.00051 0.00011 2.86801 R44 2.05885 -0.00023 -0.00026 -0.00011 -0.00037 2.05848 R45 2.07195 0.00010 0.00013 0.00016 0.00029 2.07224 R46 2.94687 0.00062 0.00056 -0.00005 0.00049 2.94736 R47 2.05892 -0.00004 -0.00004 0.00003 0.00000 2.05891 R48 2.06573 -0.00017 -0.00002 -0.00017 -0.00019 2.06554 R49 2.92879 0.00042 0.00082 -0.00051 0.00031 2.92911 R50 2.07289 0.00004 -0.00010 0.00024 0.00014 2.07303 R51 2.05881 0.00051 -0.00001 0.00062 0.00061 2.05942 R52 2.06954 0.00000 0.00007 -0.00013 -0.00006 2.06949 R53 2.06982 -0.00003 -0.00016 0.00015 -0.00001 2.06980 R54 2.07082 -0.00009 -0.00016 0.00009 -0.00007 2.07075 R55 2.06911 0.00002 -0.00006 0.00005 -0.00001 2.06911 R56 2.06256 -0.00045 -0.00035 -0.00009 -0.00044 2.06212 A1 1.98198 -0.00018 -0.00063 0.00213 0.00155 1.98353 A2 1.80392 -0.00048 -0.00269 -0.00047 -0.00315 1.80076 A3 1.97867 0.00151 0.00328 0.00494 0.00812 1.98678 A4 1.81595 0.00023 -0.00009 -0.00268 -0.00279 1.81316 A5 2.02007 -0.00107 -0.00181 -0.00303 -0.00479 2.01528 A6 1.83316 -0.00009 0.00166 -0.00190 -0.00026 1.83290 A7 1.92106 -0.00049 -0.00169 -0.00182 -0.00337 1.91769 A8 1.88202 0.00089 0.00252 0.00356 0.00596 1.88798 A9 1.99165 0.00076 -0.00089 0.00666 0.00566 1.99730 A10 1.88200 -0.00054 -0.00245 -0.00287 -0.00545 1.87655 A11 1.91685 -0.00030 0.00159 -0.00458 -0.00305 1.91379 A12 1.86613 -0.00035 0.00090 -0.00126 -0.00013 1.86600 A13 1.98907 -0.00006 0.00100 -0.00071 0.00033 1.98940 A14 1.85531 0.00011 -0.00004 0.00008 0.00002 1.85533 A15 1.90692 -0.00014 -0.00249 0.00217 -0.00032 1.90660 A16 1.91002 0.00009 0.00067 0.00035 0.00102 1.91104 A17 1.93792 0.00004 0.00036 -0.00071 -0.00037 1.93755 A18 1.85834 -0.00004 0.00045 -0.00120 -0.00073 1.85761 A19 1.96663 0.00028 -0.00066 0.00166 0.00107 1.96770 A20 1.92228 -0.00013 0.00092 -0.00125 -0.00033 1.92195 A21 1.89786 -0.00001 0.00059 -0.00025 0.00031 1.89817 A22 1.89014 0.00000 0.00017 -0.00116 -0.00102 1.88912 A23 1.92900 -0.00017 -0.00090 0.00128 0.00037 1.92937 A24 1.85471 0.00003 -0.00009 -0.00041 -0.00049 1.85422 A25 1.99670 -0.00020 -0.00058 0.00065 0.00019 1.99689 A26 1.91911 0.00023 0.00024 0.00116 0.00139 1.92050 A27 1.91592 -0.00013 -0.00043 -0.00102 -0.00150 1.91443 A28 1.87419 0.00013 0.00093 0.00026 0.00114 1.87533 A29 1.90202 -0.00006 -0.00109 -0.00063 -0.00176 1.90027 A30 1.84980 0.00006 0.00108 -0.00049 0.00060 1.85040 A31 1.93280 0.00022 0.00132 -0.00050 0.00085 1.93366 A32 1.89113 -0.00009 -0.00111 -0.00050 -0.00164 1.88949 A33 1.96844 0.00008 -0.00041 -0.00050 -0.00086 1.96758 A34 1.90313 -0.00032 -0.00183 -0.00006 -0.00188 1.90125 A35 1.80199 0.00016 -0.00027 0.00235 0.00202 1.80400 A36 1.96477 -0.00005 0.00233 -0.00069 0.00164 1.96641 A37 1.92228 0.00037 0.00029 0.00239 0.00269 1.92497 A38 1.87913 -0.00045 -0.00138 0.00006 -0.00137 1.87776 A39 1.87491 0.00061 0.00212 -0.00129 0.00090 1.87580 A40 1.87935 0.00028 -0.00048 0.00200 0.00153 1.88088 A41 1.95493 -0.00035 -0.00048 -0.00024 -0.00073 1.95420 A42 1.95207 -0.00046 -0.00012 -0.00285 -0.00299 1.94908 A43 1.71965 0.00004 -0.00319 0.00386 0.00134 1.72099 A44 1.88003 0.00029 -0.00141 0.00388 0.00261 1.88264 A45 1.92318 -0.00029 0.00075 -0.00234 -0.00163 1.92155 A46 1.86977 0.00020 0.00070 0.00098 0.00162 1.87139 A47 1.93632 -0.00020 0.00006 -0.00115 -0.00110 1.93522 A48 1.94813 -0.00002 0.00044 -0.00110 -0.00072 1.94741 A49 1.90519 0.00003 -0.00050 -0.00020 -0.00069 1.90450 A50 1.93042 -0.00038 -0.00276 0.00089 -0.00187 1.92855 A51 1.94703 0.00014 0.00075 -0.00032 0.00043 1.94746 A52 1.94901 0.00008 0.00110 -0.00023 0.00087 1.94988 A53 1.87431 0.00004 -0.00019 -0.00031 -0.00049 1.87381 A54 1.86625 0.00021 0.00084 -0.00012 0.00071 1.86696 A55 1.89336 -0.00008 0.00025 0.00009 0.00034 1.89371 A56 2.04373 0.00040 0.00000 -0.00025 -0.00023 2.04350 A57 2.15845 -0.00043 0.00070 0.00041 0.00111 2.15956 A58 2.06959 -0.00003 0.00046 -0.00273 -0.00223 2.06736 A59 1.87379 -0.00032 0.00117 0.00162 0.00290 1.87669 A60 1.94297 0.00022 -0.00156 0.00117 -0.00038 1.94259 A61 1.94788 -0.00003 0.00017 -0.00092 -0.00082 1.94706 A62 1.92298 0.00009 0.00010 -0.00001 0.00005 1.92303 A63 1.86974 0.00029 0.00076 0.00004 0.00077 1.87050 A64 1.90494 -0.00023 -0.00052 -0.00187 -0.00238 1.90256 A65 1.69557 0.00055 0.00321 -0.00025 0.00356 1.69913 A66 1.66057 -0.00007 0.00068 0.00102 0.00169 1.66225 A67 2.03542 -0.00023 -0.00145 -0.00259 -0.00404 2.03138 A68 1.97408 0.00020 0.00009 0.00182 0.00191 1.97599 A69 1.99579 -0.00009 -0.00042 -0.00144 -0.00186 1.99393 A70 1.92638 0.00038 0.00209 0.00140 0.00349 1.92988 A71 1.86764 -0.00015 -0.00064 0.00004 -0.00060 1.86703 A72 2.05880 0.00074 0.00000 -0.00071 -0.00067 2.05812 A73 1.80831 -0.00009 0.00029 0.00175 0.00204 1.81035 A74 1.95346 -0.00038 -0.00110 -0.00030 -0.00141 1.95205 A75 1.85674 -0.00008 0.00106 -0.00013 0.00090 1.85765 A76 1.91231 -0.00035 -0.00084 -0.00012 -0.00096 1.91135 A77 1.85805 0.00015 0.00095 -0.00034 0.00062 1.85867 A78 2.22783 0.00037 -0.00075 0.00183 0.00108 2.22892 A79 1.98753 -0.00034 0.00037 -0.00152 -0.00116 1.98637 A80 2.05026 -0.00002 0.00034 -0.00044 -0.00009 2.05017 A81 2.14455 -0.00070 0.00027 -0.00275 -0.00248 2.14208 A82 1.86227 0.00021 0.00002 0.00186 0.00188 1.86416 A83 2.21770 0.00047 0.00013 0.00021 0.00034 2.21804 A84 1.96478 -0.00020 -0.00133 -0.00070 -0.00203 1.96275 A85 1.91954 0.00010 0.00095 0.00031 0.00126 1.92080 A86 1.80610 0.00012 0.00041 0.00072 0.00113 1.80722 A87 1.87228 -0.00004 -0.00067 -0.00001 -0.00068 1.87159 A88 1.95628 -0.00011 -0.00048 0.00025 -0.00023 1.95605 A89 1.94593 0.00014 0.00120 -0.00056 0.00064 1.94657 A90 1.94514 0.00007 0.00102 -0.00013 0.00089 1.94603 A91 1.94611 0.00025 0.00001 0.00041 0.00042 1.94654 A92 1.81237 -0.00036 0.00017 -0.00002 0.00015 1.81252 A93 1.88505 -0.00016 -0.00051 -0.00095 -0.00146 1.88359 A94 1.95007 0.00016 0.00079 -0.00001 0.00078 1.95085 A95 1.92556 0.00005 -0.00147 0.00078 -0.00069 1.92487 A96 1.98498 -0.00073 -0.00207 -0.00236 -0.00442 1.98056 A97 1.78987 0.00033 0.00089 0.00115 0.00204 1.79191 A98 1.92047 0.00029 0.00142 0.00124 0.00265 1.92312 A99 1.95543 0.00017 0.00088 -0.00134 -0.00048 1.95495 A100 1.86183 -0.00004 -0.00117 0.00105 -0.00012 1.86171 A101 1.95320 0.00000 0.00016 0.00025 0.00041 1.95361 A102 1.97902 -0.00050 -0.00066 -0.00078 -0.00144 1.97758 A103 1.91900 -0.00003 -0.00023 -0.00011 -0.00034 1.91866 A104 1.93030 0.00010 0.00017 0.00039 0.00056 1.93086 A105 1.87845 0.00027 0.00062 0.00023 0.00085 1.87930 A106 1.87530 0.00015 0.00008 -0.00004 0.00004 1.87534 A107 1.87815 0.00004 0.00007 0.00037 0.00044 1.87859 A108 1.92504 -0.00014 -0.00033 0.00044 0.00011 1.92515 A109 1.91632 -0.00008 -0.00035 -0.00020 -0.00056 1.91577 A110 1.98149 0.00032 0.00017 0.00051 0.00068 1.98217 A111 1.88247 0.00003 0.00002 -0.00019 -0.00017 1.88231 A112 1.88032 -0.00005 0.00020 -0.00017 0.00003 1.88035 A113 1.87492 -0.00008 0.00031 -0.00044 -0.00012 1.87480 D1 0.74493 0.00011 0.01079 -0.00950 0.00128 0.74621 D2 2.79368 -0.00029 0.00836 -0.01189 -0.00368 2.79001 D3 -1.41924 0.00034 0.01067 -0.00697 0.00379 -1.41545 D4 -1.21099 0.00019 0.01267 -0.00702 0.00568 -1.20531 D5 0.83777 -0.00022 0.01025 -0.00941 0.00072 0.83848 D6 2.90803 0.00041 0.01256 -0.00448 0.00818 2.91622 D7 3.09752 -0.00011 0.01082 -0.00670 0.00419 3.10172 D8 -1.13691 -0.00051 0.00840 -0.00909 -0.00076 -1.13768 D9 0.93336 0.00012 0.01070 -0.00416 0.00670 0.94006 D10 0.20801 0.00012 -0.01342 0.01128 -0.00215 0.20586 D11 -1.87854 0.00043 -0.01128 0.01196 0.00067 -1.87788 D12 2.21756 0.00051 -0.01316 0.01357 0.00039 2.21795 D13 2.15661 -0.00039 -0.01691 0.01014 -0.00676 2.14985 D14 0.07006 -0.00008 -0.01477 0.01083 -0.00395 0.06611 D15 -2.11702 0.00000 -0.01665 0.01244 -0.00423 -2.12125 D16 -2.12515 -0.00088 -0.01585 0.00460 -0.01121 -2.13637 D17 2.07148 -0.00056 -0.01371 0.00528 -0.00840 2.06308 D18 -0.11560 -0.00048 -0.01559 0.00690 -0.00868 -0.12428 D19 -1.20305 -0.00005 0.01000 -0.00930 0.00068 -1.20237 D20 0.84154 0.00022 0.00879 -0.00557 0.00319 0.84472 D21 2.94666 -0.00024 0.00906 -0.00963 -0.00062 2.94604 D22 1.13162 0.00017 0.01065 -0.00390 0.00677 1.13838 D23 -3.10698 0.00044 0.00944 -0.00017 0.00928 -3.09771 D24 -1.00186 -0.00001 0.00972 -0.00423 0.00547 -0.99639 D25 3.12320 -0.00014 0.01069 -0.00995 0.00078 3.12397 D26 -1.11540 0.00013 0.00949 -0.00622 0.00328 -1.11212 D27 0.98973 -0.00033 0.00976 -0.01028 -0.00052 0.98920 D28 -1.05937 -0.00007 0.00307 -0.00430 -0.00126 -1.06062 D29 1.04591 0.00008 0.00449 -0.00424 0.00023 1.04614 D30 3.04484 0.00003 0.00381 -0.00455 -0.00076 3.04407 D31 -3.10813 -0.00055 0.00239 -0.00590 -0.00341 -3.11154 D32 -1.00285 -0.00039 0.00381 -0.00584 -0.00192 -1.00478 D33 0.99607 -0.00045 0.00313 -0.00615 -0.00292 0.99315 D34 1.14755 0.00033 0.00185 -0.00034 0.00139 1.14894 D35 -3.03035 0.00049 0.00327 -0.00029 0.00288 -3.02747 D36 -1.03143 0.00043 0.00259 -0.00059 0.00188 -1.02955 D37 2.23978 0.00071 0.03316 -0.02083 0.01234 2.25212 D38 -1.96954 0.00032 0.03119 -0.02261 0.00862 -1.96092 D39 0.09087 -0.00050 0.03225 -0.03011 0.00219 0.09306 D40 -1.75356 -0.00090 -0.03400 0.01621 -0.01773 -1.77129 D41 2.36320 -0.00057 -0.03235 0.01729 -0.01504 2.34815 D42 0.32572 0.00042 -0.03078 0.02378 -0.00695 0.31878 D43 0.33168 0.00029 -0.01243 0.01657 0.00413 0.33581 D44 -1.78089 0.00020 -0.01285 0.01781 0.00494 -1.77595 D45 2.47649 0.00024 -0.01360 0.01914 0.00554 2.48203 D46 -1.74272 0.00012 -0.01351 0.01669 0.00317 -1.73955 D47 2.42789 0.00003 -0.01393 0.01793 0.00399 2.43188 D48 0.40209 0.00007 -0.01468 0.01926 0.00458 0.40667 D49 2.49403 0.00009 -0.01470 0.01836 0.00366 2.49769 D50 0.38146 0.00000 -0.01512 0.01960 0.00448 0.38594 D51 -1.64434 0.00004 -0.01587 0.02094 0.00507 -1.63927 D52 0.68417 0.00020 0.00967 -0.01313 -0.00346 0.68071 D53 -1.42620 0.00000 0.00869 -0.01479 -0.00612 -1.43232 D54 2.82848 -0.00013 0.00750 -0.01428 -0.00678 2.82170 D55 2.81498 0.00021 0.01053 -0.01444 -0.00390 2.81108 D56 0.70461 0.00001 0.00955 -0.01610 -0.00656 0.69805 D57 -1.32390 -0.00012 0.00836 -0.01559 -0.00722 -1.33112 D58 -1.44313 0.00015 0.01003 -0.01490 -0.00488 -1.44801 D59 2.72968 -0.00005 0.00904 -0.01656 -0.00754 2.72215 D60 0.70118 -0.00017 0.00785 -0.01605 -0.00820 0.69298 D61 -0.95907 -0.00017 0.00336 0.00013 0.00348 -0.95559 D62 1.12026 -0.00034 0.00165 -0.00083 0.00080 1.12106 D63 -3.07035 -0.00047 0.00334 -0.00040 0.00289 -3.06746 D64 1.17595 0.00009 0.00397 0.00224 0.00622 1.18217 D65 -3.02790 -0.00009 0.00226 0.00128 0.00355 -3.02436 D66 -0.93533 -0.00021 0.00395 0.00171 0.00563 -0.92969 D67 -3.11089 0.00020 0.00516 0.00148 0.00664 -3.10424 D68 -1.03155 0.00002 0.00345 0.00052 0.00397 -1.02759 D69 1.06102 -0.00010 0.00515 0.00095 0.00605 1.06707 D70 1.03042 0.00002 -0.00298 -0.00089 -0.00387 1.02654 D71 3.11541 -0.00010 -0.00456 -0.00089 -0.00545 3.10996 D72 -1.04574 -0.00004 -0.00292 -0.00118 -0.00409 -1.04984 D73 -1.07468 -0.00001 -0.00285 0.00005 -0.00282 -1.07750 D74 1.01032 -0.00013 -0.00442 0.00005 -0.00440 1.00592 D75 3.13235 -0.00007 -0.00278 -0.00023 -0.00305 3.12930 D76 -3.06353 0.00002 -0.00271 -0.00239 -0.00506 -3.06859 D77 -0.97853 -0.00010 -0.00428 -0.00239 -0.00664 -0.98517 D78 1.14350 -0.00004 -0.00264 -0.00267 -0.00528 1.13821 D79 -1.21285 -0.00013 0.02178 -0.01327 0.00849 -1.20436 D80 2.09320 0.00027 0.01272 0.00538 0.01811 2.11131 D81 0.87405 0.00028 0.02299 -0.01268 0.01032 0.88437 D82 -2.10308 0.00068 0.01393 0.00597 0.01994 -2.08314 D83 2.92378 -0.00003 0.02178 -0.01170 0.01008 2.93385 D84 -0.05336 0.00037 0.01272 0.00695 0.01970 -0.03366 D85 2.07811 0.00067 0.00029 0.00064 0.00098 2.07909 D86 -0.85613 0.00060 0.00046 0.00148 0.00199 -0.85414 D87 -0.03496 0.00002 -0.00119 -0.00132 -0.00250 -0.03745 D88 -2.96919 -0.00005 -0.00101 -0.00048 -0.00150 -2.97069 D89 -2.14670 0.00023 -0.00014 -0.00171 -0.00182 -2.14852 D90 1.20225 0.00017 0.00003 -0.00086 -0.00082 1.20143 D91 -0.59042 0.00041 -0.02253 0.02730 0.00471 -0.58571 D92 1.52405 0.00017 -0.02289 0.02692 0.00402 1.52808 D93 -2.68852 0.00016 -0.02267 0.02596 0.00324 -2.68528 D94 0.88317 -0.00041 0.00324 -0.01379 -0.01051 0.87266 D95 -1.22282 -0.00044 0.00330 -0.01551 -0.01221 -1.23503 D96 2.92712 -0.00027 0.00497 -0.01327 -0.00828 2.91883 D97 -1.22307 -0.00011 0.00318 -0.01270 -0.00951 -1.23258 D98 2.95413 -0.00015 0.00324 -0.01441 -0.01121 2.94292 D99 0.82087 0.00002 0.00491 -0.01217 -0.00728 0.81359 D100 2.93109 0.00000 0.00347 -0.01086 -0.00735 2.92374 D101 0.82510 -0.00004 0.00354 -0.01257 -0.00904 0.81605 D102 -1.30815 0.00014 0.00520 -0.01033 -0.00512 -1.31327 D103 -2.25944 -0.00006 0.00518 -0.00269 0.00244 -2.25700 D104 1.97825 -0.00030 0.00363 -0.00339 0.00021 1.97845 D105 -0.01684 -0.00026 0.00285 -0.00383 -0.00100 -0.01784 D106 1.04889 0.00032 -0.00398 0.01600 0.01200 1.06089 D107 -0.99661 0.00007 -0.00552 0.01529 0.00977 -0.98684 D108 -2.99169 0.00012 -0.00630 0.01486 0.00856 -2.98313 D109 -0.74466 -0.00004 0.01841 -0.00774 0.01056 -0.73410 D110 1.37392 0.00007 0.01729 -0.00532 0.01193 1.38585 D111 -2.83909 0.00001 0.01717 -0.00755 0.00955 -2.82954 D112 1.95003 0.00022 0.00202 0.00360 0.00563 1.95566 D113 -0.85271 0.00016 0.00082 0.00530 0.00612 -0.84659 D114 -0.15384 0.00047 0.00267 0.00571 0.00838 -0.14546 D115 -2.95658 0.00040 0.00148 0.00740 0.00887 -2.94771 D116 -2.33063 0.00068 0.00476 0.00625 0.01101 -2.31962 D117 1.14981 0.00062 0.00356 0.00794 0.01150 1.16131 D118 -1.24020 -0.00017 -0.00282 -0.00083 -0.00364 -1.24384 D119 0.87486 -0.00014 -0.00227 -0.00295 -0.00522 0.86963 D120 2.95557 0.00017 -0.00094 -0.00148 -0.00241 2.95315 D121 0.89459 -0.00051 -0.00427 -0.00381 -0.00808 0.88651 D122 3.00965 -0.00048 -0.00373 -0.00593 -0.00966 2.99998 D123 -1.19283 -0.00017 -0.00240 -0.00446 -0.00685 -1.19968 D124 3.00122 -0.00048 -0.00385 -0.00372 -0.00756 2.99366 D125 -1.16690 -0.00044 -0.00330 -0.00584 -0.00915 -1.17605 D126 0.91381 -0.00014 -0.00197 -0.00436 -0.00634 0.90747 D127 0.93319 -0.00012 -0.00301 -0.00008 -0.00309 0.93010 D128 3.03686 -0.00013 -0.00283 -0.00039 -0.00322 3.03364 D129 -1.17457 -0.00004 -0.00278 0.00024 -0.00255 -1.17712 D130 -0.98124 0.00018 -0.00264 0.00131 -0.00134 -0.98257 D131 1.12243 0.00017 -0.00247 0.00100 -0.00147 1.12096 D132 -3.08900 0.00026 -0.00242 0.00162 -0.00079 -3.08979 D133 -3.12015 -0.00015 -0.00457 0.00042 -0.00414 -3.12429 D134 -1.01648 -0.00016 -0.00439 0.00012 -0.00427 -1.02075 D135 1.05527 -0.00007 -0.00434 0.00074 -0.00360 1.05167 D136 -2.93301 -0.00018 -0.00121 0.00458 0.00338 -2.92963 D137 1.27801 -0.00008 -0.00081 0.00467 0.00386 1.28187 D138 -0.82088 -0.00013 -0.00107 0.00503 0.00396 -0.81692 D139 -1.09668 0.00005 0.00080 0.00748 0.00827 -1.08841 D140 3.11434 0.00015 0.00119 0.00757 0.00875 3.12309 D141 1.01545 0.00010 0.00093 0.00793 0.00886 1.02430 D142 1.08493 0.00008 0.00117 0.00661 0.00778 1.09271 D143 -0.98723 0.00018 0.00156 0.00669 0.00826 -0.97898 D144 -3.08612 0.00014 0.00130 0.00706 0.00836 -3.07776 D145 1.28189 -0.00015 -0.00360 -0.00719 -0.01079 1.27110 D146 -0.73791 -0.00020 -0.00396 -0.00619 -0.01016 -0.74806 D147 -2.88091 -0.00028 -0.00391 -0.00637 -0.01028 -2.89119 D148 -2.98189 0.00011 -0.00245 -0.00548 -0.00793 -2.98982 D149 1.28151 0.00006 -0.00281 -0.00447 -0.00730 1.27421 D150 -0.86150 -0.00001 -0.00277 -0.00466 -0.00743 -0.86892 D151 -0.97994 0.00007 -0.00119 -0.00601 -0.00721 -0.98714 D152 -2.99973 0.00002 -0.00155 -0.00500 -0.00657 -3.00630 D153 1.14045 -0.00005 -0.00151 -0.00519 -0.00670 1.13375 D154 -2.59208 0.00043 0.00252 0.00245 0.00497 -2.58711 D155 0.13909 0.00039 0.00395 0.00053 0.00450 0.14358 D156 0.33571 0.00047 0.00233 0.00148 0.00383 0.33954 D157 3.06687 0.00042 0.00377 -0.00044 0.00336 3.07023 D158 2.62116 -0.00005 0.00014 -0.00498 -0.00484 2.61632 D159 -1.57531 -0.00016 -0.00093 -0.00525 -0.00617 -1.58148 D160 0.50538 0.00011 0.00116 -0.00536 -0.00420 0.50118 D161 -0.16300 0.00018 -0.00116 -0.00246 -0.00362 -0.16662 D162 1.92371 0.00007 -0.00222 -0.00273 -0.00495 1.91875 D163 -2.27879 0.00035 -0.00013 -0.00284 -0.00298 -2.28177 D164 2.17935 -0.00014 -0.00101 0.00325 0.00224 2.18159 D165 -1.99583 -0.00013 -0.00095 0.00223 0.00129 -1.99455 D166 0.07744 -0.00016 -0.00258 0.00335 0.00077 0.07821 D167 0.05784 0.00008 0.00059 0.00351 0.00410 0.06194 D168 2.16584 0.00010 0.00065 0.00249 0.00314 2.16899 D169 -2.04407 0.00007 -0.00099 0.00361 0.00263 -2.04144 D170 -2.04140 0.00011 0.00094 0.00375 0.00469 -2.03671 D171 0.06660 0.00012 0.00100 0.00273 0.00373 0.07033 D172 2.13988 0.00009 -0.00064 0.00385 0.00321 2.14309 D173 -0.60650 0.00028 0.00319 -0.00035 0.00283 -0.60367 D174 1.52871 -0.00031 0.00172 -0.00316 -0.00144 1.52726 D175 -2.66415 -0.00025 0.00094 -0.00258 -0.00164 -2.66580 D176 -2.70507 0.00033 0.00146 -0.00018 0.00128 -2.70379 D177 -0.56986 -0.00026 -0.00001 -0.00299 -0.00300 -0.57286 D178 1.52046 -0.00020 -0.00079 -0.00240 -0.00320 1.51726 D179 1.48084 0.00040 0.00257 0.00050 0.00307 1.48391 D180 -2.66714 -0.00019 0.00110 -0.00231 -0.00120 -2.66835 D181 -0.57682 -0.00013 0.00032 -0.00172 -0.00141 -0.57822 Item Value Threshold Converged? Maximum Force 0.002321 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.134448 0.001800 NO RMS Displacement 0.020638 0.001200 NO Predicted change in Energy=-1.399028D-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 -0.870151 0.135318 -0.632906 2 6 0 -2.404856 0.167434 -0.342952 3 6 0 -2.973103 1.559051 -0.682156 4 6 0 -2.351170 2.708814 0.140672 5 6 0 -1.005091 2.327360 0.769263 6 6 0 -0.093001 1.456091 -0.142790 7 1 0 -0.821120 0.192034 -1.729302 8 6 0 -0.192146 -1.210283 -0.269646 9 16 0 -3.244760 -1.081528 -1.480227 10 6 0 -4.217232 -1.990883 -0.218623 11 1 0 -2.772939 1.721848 -1.747775 12 1 0 -4.059763 1.541045 -0.571037 13 1 0 -3.032099 3.008062 0.944231 14 1 0 -2.238400 3.584466 -0.507138 15 1 0 -1.168412 1.772407 1.694468 16 1 0 -0.459429 3.235225 1.053207 17 6 0 0.298014 2.274595 -1.385784 18 6 0 1.132115 1.131286 0.775383 19 6 0 -3.406952 -2.011553 1.070205 20 16 0 -2.872202 -0.293531 1.413199 21 6 0 3.627536 -0.582273 -0.677997 22 1 0 -5.182100 -1.502049 -0.064197 23 1 0 -4.384886 -3.000909 -0.604824 24 1 0 -2.537082 -2.666460 0.981642 25 1 0 -4.012980 -2.337137 1.920887 26 1 0 -0.591060 2.544266 -1.961767 27 8 0 0.890775 0.683435 1.889451 28 6 0 2.583708 1.545472 0.447307 29 1 0 0.804629 3.205691 -1.111822 30 1 0 -0.178018 -1.346799 0.812597 31 1 0 -0.799404 -2.013513 -0.699837 32 6 0 1.191575 -1.189251 -0.851072 33 6 0 2.357321 -1.275373 -0.195842 34 1 0 1.224401 -0.888078 -1.897354 35 1 0 0.951106 1.708147 -2.053898 36 6 0 2.559176 -1.587436 1.275632 37 1 0 1.623740 -1.584393 1.833775 38 1 0 3.003306 -2.583356 1.391329 39 6 0 3.532256 -0.467394 1.756478 40 1 0 3.124631 0.077476 2.607381 41 1 0 4.501086 -0.877722 2.052676 42 6 0 3.692140 0.444178 0.513086 43 1 0 2.827732 2.278498 1.226542 44 1 0 2.649768 2.071458 -0.503347 45 1 0 4.656249 0.967521 0.509930 46 6 0 3.565030 0.065926 -2.063993 47 1 0 2.730566 0.757301 -2.179426 48 1 0 4.487728 0.623142 -2.257481 49 1 0 3.468994 -0.697787 -2.843216 50 6 0 4.868867 -1.506931 -0.667158 51 1 0 5.782322 -0.918826 -0.810342 52 1 0 4.801212 -2.227234 -1.489013 53 1 0 4.981205 -2.075734 0.257297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4350098 0.1594826 0.1480272 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2534.8419485232 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2534.7612073461 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= 1.34D-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= 0.999996 -0.002406 0.000066 0.001463 Ang= -0.32 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= 26355888. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2963. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2164 1763. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 2963. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2212 1104. Error on total polarization charges = 0.01157 SCF Done: E(RB3LYP) = -1651.88233014 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 -0.000236121 -0.000297673 0.000138133 2 6 -0.000027280 0.000832087 0.000168678 3 6 0.000134893 -0.000498472 0.000161712 4 6 0.000121710 -0.000184187 0.000048747 5 6 -0.000244721 0.000382811 0.000181908 6 6 0.000070271 0.000295865 -0.000236204 7 1 0.000249089 0.000084801 -0.000325821 8 6 0.000070665 0.000021598 0.000130969 9 16 -0.000149038 -0.000216250 -0.000177900 10 6 0.000061642 0.000005193 -0.000173629 11 1 0.000049775 0.000044300 0.000067997 12 1 0.000004195 -0.000034267 0.000032764 13 1 -0.000046251 0.000042392 -0.000090911 14 1 0.000024445 0.000065277 -0.000031002 15 1 0.000017674 -0.000132508 -0.000170479 16 1 0.000036024 -0.000071168 0.000165931 17 6 -0.000105384 -0.000204336 0.000277881 18 6 0.000162282 0.000341345 0.000007474 19 6 -0.000129403 0.000056434 0.000224476 20 16 -0.000173096 -0.000331889 0.000064699 21 6 -0.000210559 0.000002368 0.000070324 22 1 0.000026744 -0.000046349 -0.000041251 23 1 -0.000047473 0.000056027 0.000077645 24 1 -0.000169726 0.000048756 -0.000082326 25 1 0.000011523 -0.000046646 -0.000020320 26 1 0.000084611 0.000036076 -0.000036182 27 8 -0.000002753 -0.000286595 -0.000034390 28 6 0.000131604 0.000123790 0.000220147 29 1 0.000018448 -0.000092837 -0.000069106 30 1 0.000037828 0.000099611 -0.000000612 31 1 -0.000002503 -0.000069237 -0.000037345 32 6 -0.000116049 0.000216569 -0.000047941 33 6 0.000288955 -0.000122633 -0.000273387 34 1 0.000042043 0.000010205 -0.000088945 35 1 0.000062244 0.000023956 0.000106364 36 6 -0.000350028 0.000010647 -0.000100324 37 1 -0.000007236 -0.000104951 0.000025656 38 1 0.000026639 0.000055815 -0.000056817 39 6 0.000166401 0.000177083 -0.000060082 40 1 0.000037151 0.000052131 0.000017292 41 1 -0.000015776 -0.000046211 0.000006158 42 6 -0.000032123 -0.000040278 0.000073542 43 1 0.000148180 0.000015672 -0.000093267 44 1 -0.000038149 -0.000162981 0.000004386 45 1 0.000139884 -0.000018388 -0.000017677 46 6 -0.000006159 -0.000121476 0.000048766 47 1 -0.000172355 0.000084580 0.000000959 48 1 -0.000049171 -0.000021930 0.000030531 49 1 0.000009319 0.000016801 0.000057154 50 6 -0.000012123 -0.000035677 -0.000113974 51 1 0.000081968 -0.000010745 -0.000038422 52 1 -0.000025802 0.000008229 0.000016526 53 1 0.000053074 -0.000012736 -0.000008509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832087 RMS 0.000148716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495054 RMS 0.000102148 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 6 7 5 8 9 10 DE= -1.21D-04 DEPred=-1.40D-04 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 1.7838D-01 2.7349D-01 Trust test= 8.64D-01 RLast= 9.12D-02 DXMaxT set to 1.78D-01 ITU= 1 0 0 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00183 0.00233 0.00240 0.00281 0.00331 Eigenvalues --- 0.00420 0.00457 0.00593 0.00766 0.00888 Eigenvalues --- 0.01101 0.01368 0.01497 0.01764 0.01898 Eigenvalues --- 0.02106 0.02511 0.02783 0.02861 0.03246 Eigenvalues --- 0.03520 0.03601 0.03790 0.03900 0.04087 Eigenvalues --- 0.04262 0.04348 0.04510 0.04536 0.04688 Eigenvalues --- 0.04815 0.04893 0.04946 0.05048 0.05190 Eigenvalues --- 0.05233 0.05264 0.05287 0.05315 0.05437 Eigenvalues --- 0.05484 0.05576 0.05595 0.05619 0.05726 Eigenvalues --- 0.05810 0.05842 0.05977 0.06111 0.06347 Eigenvalues --- 0.06748 0.06879 0.07293 0.07708 0.08095 Eigenvalues --- 0.08209 0.08391 0.08487 0.08563 0.08613 Eigenvalues --- 0.08630 0.08935 0.09281 0.09782 0.09826 Eigenvalues --- 0.10091 0.10240 0.10331 0.10540 0.10915 Eigenvalues --- 0.10963 0.11087 0.11500 0.11997 0.12401 Eigenvalues --- 0.12950 0.13850 0.15589 0.15710 0.15937 Eigenvalues --- 0.15956 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16110 0.16197 0.17401 0.18496 Eigenvalues --- 0.19196 0.19524 0.20360 0.20504 0.20779 Eigenvalues --- 0.21178 0.21896 0.22169 0.23604 0.24406 Eigenvalues --- 0.24993 0.25299 0.25418 0.25531 0.26015 Eigenvalues --- 0.26104 0.26891 0.27066 0.27139 0.27790 Eigenvalues --- 0.28101 0.28426 0.28643 0.28792 0.29356 Eigenvalues --- 0.29414 0.29875 0.29988 0.30778 0.32779 Eigenvalues --- 0.33031 0.33316 0.33625 0.33725 0.33750 Eigenvalues --- 0.33777 0.33951 0.33961 0.33997 0.34034 Eigenvalues --- 0.34045 0.34073 0.34088 0.34093 0.34105 Eigenvalues --- 0.34157 0.34171 0.34190 0.34210 0.34219 Eigenvalues --- 0.34339 0.34351 0.34391 0.34457 0.34665 Eigenvalues --- 0.34777 0.34910 0.35019 0.35143 0.36026 Eigenvalues --- 0.37909 0.54641 0.86910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.62987232D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90509 0.12639 -0.03148 Iteration 1 RMS(Cart)= 0.01853513 RMS(Int)= 0.00019616 Iteration 2 RMS(Cart)= 0.00030284 RMS(Int)= 0.00003205 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95210 -0.00049 -0.00060 0.00028 -0.00032 2.95179 R2 3.04041 0.00003 0.00029 -0.00009 0.00019 3.04060 R3 2.07673 -0.00011 0.00004 -0.00035 -0.00031 2.07642 R4 2.92895 -0.00006 -0.00021 0.00047 0.00026 2.92921 R5 2.91200 0.00050 -0.00003 0.00007 0.00004 2.91204 R6 3.56490 0.00030 -0.00026 0.00244 0.00212 3.56702 R7 3.54290 -0.00036 -0.00013 -0.00368 -0.00385 3.53905 R8 2.91888 0.00006 -0.00017 -0.00041 -0.00059 2.91829 R9 2.07191 -0.00005 0.00004 0.00001 0.00005 2.07196 R10 2.06448 -0.00002 0.00001 -0.00012 -0.00010 2.06438 R11 2.89848 0.00016 -0.00002 0.00084 0.00082 2.89929 R12 2.06916 0.00000 0.00000 0.00011 0.00012 2.06928 R13 2.06935 -0.00006 0.00000 -0.00003 -0.00004 2.06932 R14 2.94146 -0.00008 0.00007 -0.00066 -0.00060 2.94086 R15 2.06201 -0.00007 0.00006 -0.00034 -0.00028 2.06173 R16 2.07232 0.00017 -0.00006 0.00048 0.00043 2.07275 R17 2.90789 0.00034 -0.00010 0.00073 0.00063 2.90852 R18 2.95756 -0.00014 -0.00008 -0.00022 -0.00029 2.95726 R19 2.06152 0.00011 -0.00007 0.00048 0.00040 2.06193 R20 2.06923 0.00005 0.00013 -0.00024 -0.00011 2.06912 R21 2.83659 -0.00023 0.00006 -0.00017 -0.00010 2.83649 R22 3.46613 0.00009 -0.00001 0.00199 0.00201 3.46813 R23 2.87714 0.00010 -0.00012 0.00088 0.00083 2.87797 R24 2.06472 0.00004 -0.00002 -0.00002 -0.00004 2.06468 R25 2.06786 -0.00005 -0.00001 -0.00009 -0.00010 2.06776 R26 2.06571 0.00005 -0.00008 0.00025 0.00017 2.06588 R27 2.06893 -0.00007 0.00008 -0.00025 -0.00017 2.06876 R28 2.06471 -0.00007 -0.00003 0.00008 0.00005 2.06476 R29 2.31440 -0.00027 0.00019 -0.00043 -0.00024 2.31417 R30 2.91919 -0.00005 0.00007 -0.00046 -0.00039 2.91880 R31 3.46145 0.00000 -0.00013 -0.00049 -0.00059 3.46086 R32 2.06441 0.00016 0.00000 0.00016 0.00016 2.06457 R33 2.06745 -0.00002 -0.00001 -0.00006 -0.00007 2.06738 R34 2.88225 0.00022 -0.00005 0.00041 0.00036 2.88261 R35 2.97381 0.00036 -0.00016 0.00155 0.00138 2.97520 R36 2.89385 0.00005 0.00011 -0.00030 -0.00019 2.89366 R37 2.92512 -0.00012 0.00000 -0.00036 -0.00036 2.92476 R38 2.95535 0.00026 0.00013 -0.00028 -0.00015 2.95520 R39 2.07361 0.00000 -0.00001 0.00014 0.00013 2.07373 R40 2.05691 0.00016 0.00000 0.00031 0.00030 2.05721 R41 2.53231 -0.00027 0.00011 -0.00057 -0.00046 2.53185 R42 2.05840 -0.00002 -0.00003 -0.00002 -0.00005 2.05835 R43 2.86801 -0.00003 -0.00006 -0.00029 -0.00035 2.86765 R44 2.05848 -0.00007 0.00006 -0.00030 -0.00025 2.05823 R45 2.07224 0.00002 -0.00004 0.00015 0.00011 2.07235 R46 2.94736 0.00006 -0.00009 0.00051 0.00042 2.94778 R47 2.05891 0.00006 0.00000 0.00017 0.00018 2.05909 R48 2.06554 0.00000 0.00002 -0.00011 -0.00009 2.06545 R49 2.92911 0.00017 -0.00010 0.00067 0.00058 2.92968 R50 2.07303 -0.00006 0.00000 -0.00006 -0.00006 2.07296 R51 2.05942 -0.00019 -0.00006 -0.00011 -0.00016 2.05925 R52 2.06949 0.00004 0.00000 0.00007 0.00007 2.06955 R53 2.06980 -0.00004 0.00002 -0.00006 -0.00005 2.06976 R54 2.07075 -0.00006 0.00002 -0.00015 -0.00014 2.07062 R55 2.06911 0.00001 0.00001 0.00004 0.00005 2.06915 R56 2.06212 -0.00003 0.00007 -0.00024 -0.00017 2.06195 A1 1.98353 0.00006 -0.00009 -0.00075 -0.00085 1.98268 A2 1.80076 -0.00007 0.00053 -0.00198 -0.00145 1.79931 A3 1.98678 -0.00030 -0.00105 0.00002 -0.00103 1.98575 A4 1.81316 0.00012 0.00027 0.00257 0.00284 1.81600 A5 2.01528 0.00014 0.00061 -0.00099 -0.00039 2.01489 A6 1.83290 0.00008 -0.00012 0.00158 0.00146 1.83436 A7 1.91769 -0.00001 0.00046 -0.00228 -0.00186 1.91583 A8 1.88798 -0.00014 -0.00078 0.00122 0.00049 1.88847 A9 1.99730 -0.00020 -0.00046 0.00151 0.00110 1.99840 A10 1.87655 0.00011 0.00072 0.00043 0.00121 1.87776 A11 1.91379 0.00022 0.00016 0.00027 0.00046 1.91426 A12 1.86600 0.00003 -0.00006 -0.00114 -0.00133 1.86467 A13 1.98940 -0.00012 -0.00012 -0.00238 -0.00250 1.98690 A14 1.85533 0.00007 0.00000 0.00125 0.00125 1.85659 A15 1.90660 0.00008 0.00024 0.00145 0.00168 1.90828 A16 1.91104 0.00002 -0.00015 0.00038 0.00023 1.91127 A17 1.93755 -0.00002 0.00000 -0.00027 -0.00027 1.93729 A18 1.85761 -0.00002 0.00003 -0.00023 -0.00020 1.85741 A19 1.96770 -0.00002 -0.00005 0.00006 0.00000 1.96770 A20 1.92195 -0.00004 -0.00005 -0.00156 -0.00160 1.92035 A21 1.89817 0.00003 -0.00008 0.00094 0.00087 1.89904 A22 1.88912 -0.00001 0.00008 -0.00098 -0.00089 1.88823 A23 1.92937 0.00004 0.00004 0.00138 0.00143 1.93079 A24 1.85422 0.00001 0.00005 0.00012 0.00018 1.85440 A25 1.99689 -0.00002 0.00003 0.00033 0.00034 1.99724 A26 1.92050 -0.00008 -0.00015 -0.00069 -0.00084 1.91966 A27 1.91443 0.00002 0.00018 -0.00043 -0.00025 1.91418 A28 1.87533 0.00000 -0.00019 -0.00005 -0.00023 1.87510 A29 1.90027 0.00002 0.00026 -0.00031 -0.00004 1.90023 A30 1.85040 0.00007 -0.00015 0.00124 0.00109 1.85149 A31 1.93366 0.00000 -0.00019 0.00001 -0.00018 1.93348 A32 1.88949 0.00010 0.00025 0.00084 0.00109 1.89058 A33 1.96758 -0.00011 0.00012 -0.00107 -0.00095 1.96663 A34 1.90125 -0.00005 0.00033 -0.00076 -0.00043 1.90082 A35 1.80400 -0.00007 -0.00017 0.00006 -0.00011 1.80389 A36 1.96641 0.00012 -0.00035 0.00085 0.00050 1.96691 A37 1.92497 -0.00006 -0.00028 0.00108 0.00080 1.92577 A38 1.87776 -0.00005 0.00025 -0.00089 -0.00064 1.87712 A39 1.87580 0.00012 -0.00026 0.00158 0.00131 1.87711 A40 1.88088 0.00003 -0.00010 0.00097 0.00087 1.88174 A41 1.95420 -0.00001 0.00011 -0.00028 -0.00017 1.95403 A42 1.94908 -0.00005 0.00029 -0.00247 -0.00218 1.94690 A43 1.72099 -0.00007 0.00014 0.00294 0.00269 1.72368 A44 1.88264 -0.00007 -0.00013 0.00309 0.00286 1.88550 A45 1.92155 0.00000 0.00009 -0.00169 -0.00157 1.91998 A46 1.87139 0.00006 -0.00021 0.00081 0.00064 1.87204 A47 1.93522 0.00009 0.00010 -0.00058 -0.00046 1.93476 A48 1.94741 -0.00010 0.00003 -0.00141 -0.00135 1.94606 A49 1.90450 0.00002 0.00011 -0.00018 -0.00009 1.90441 A50 1.92855 -0.00014 0.00041 -0.00090 -0.00048 1.92807 A51 1.94746 0.00012 -0.00010 0.00059 0.00048 1.94794 A52 1.94988 0.00009 -0.00017 0.00075 0.00057 1.95046 A53 1.87381 -0.00003 0.00006 -0.00077 -0.00070 1.87311 A54 1.86696 0.00005 -0.00014 0.00054 0.00040 1.86737 A55 1.89371 -0.00009 -0.00005 -0.00027 -0.00032 1.89338 A56 2.04350 -0.00025 0.00002 -0.00031 -0.00030 2.04320 A57 2.15956 0.00027 -0.00016 0.00084 0.00067 2.16023 A58 2.06736 -0.00001 0.00017 -0.00074 -0.00057 2.06679 A59 1.87669 0.00000 -0.00037 0.00025 -0.00019 1.87650 A60 1.94259 0.00000 0.00017 0.00102 0.00118 1.94376 A61 1.94706 -0.00005 0.00006 -0.00122 -0.00112 1.94595 A62 1.92303 0.00006 -0.00001 0.00101 0.00101 1.92405 A63 1.87050 0.00000 -0.00014 0.00028 0.00017 1.87068 A64 1.90256 -0.00001 0.00027 -0.00131 -0.00105 1.90151 A65 1.69913 0.00007 -0.00061 -0.00192 -0.00283 1.69630 A66 1.66225 -0.00005 -0.00022 0.00030 0.00009 1.66234 A67 2.03138 0.00013 0.00051 -0.00039 0.00011 2.03149 A68 1.97599 -0.00005 -0.00019 -0.00005 -0.00023 1.97575 A69 1.99393 -0.00001 0.00021 -0.00044 -0.00023 1.99370 A70 1.92988 0.00012 -0.00051 0.00191 0.00140 1.93128 A71 1.86703 -0.00011 0.00011 -0.00101 -0.00090 1.86613 A72 2.05812 -0.00018 0.00006 -0.00068 -0.00062 2.05750 A73 1.81035 -0.00009 -0.00022 -0.00009 -0.00030 1.81004 A74 1.95205 0.00011 0.00023 -0.00026 -0.00004 1.95201 A75 1.85765 0.00014 -0.00018 0.00142 0.00124 1.85889 A76 1.91135 0.00004 0.00016 -0.00055 -0.00038 1.91097 A77 1.85867 0.00000 -0.00014 0.00044 0.00030 1.85897 A78 2.22892 -0.00021 -0.00004 -0.00042 -0.00046 2.22846 A79 1.98637 0.00000 0.00008 -0.00072 -0.00064 1.98573 A80 2.05017 0.00020 -0.00002 0.00109 0.00107 2.05123 A81 2.14208 0.00020 0.00021 -0.00006 0.00016 2.14223 A82 1.86416 -0.00001 -0.00018 0.00015 -0.00003 1.86412 A83 2.21804 -0.00019 -0.00004 -0.00066 -0.00071 2.21734 A84 1.96275 -0.00006 0.00030 -0.00196 -0.00166 1.96109 A85 1.92080 0.00001 -0.00020 0.00153 0.00133 1.92213 A86 1.80722 0.00004 -0.00014 0.00032 0.00018 1.80741 A87 1.87159 0.00000 0.00012 -0.00018 -0.00006 1.87153 A88 1.95605 -0.00004 0.00006 -0.00067 -0.00061 1.95545 A89 1.94657 0.00005 -0.00016 0.00103 0.00087 1.94743 A90 1.94603 0.00004 -0.00017 0.00062 0.00045 1.94648 A91 1.94654 -0.00006 -0.00004 -0.00024 -0.00029 1.94625 A92 1.81252 0.00005 -0.00003 0.00034 0.00031 1.81283 A93 1.88359 0.00002 0.00018 -0.00063 -0.00044 1.88314 A94 1.95085 -0.00003 -0.00014 0.00066 0.00052 1.95137 A95 1.92487 -0.00003 0.00019 -0.00072 -0.00053 1.92434 A96 1.98056 0.00018 0.00059 -0.00052 0.00007 1.98063 A97 1.79191 -0.00010 -0.00027 0.00062 0.00035 1.79227 A98 1.92312 0.00001 -0.00037 0.00109 0.00072 1.92384 A99 1.95495 -0.00004 -0.00003 -0.00035 -0.00037 1.95457 A100 1.86171 -0.00010 0.00011 -0.00105 -0.00094 1.86077 A101 1.95361 0.00005 -0.00005 0.00031 0.00026 1.95387 A102 1.97758 -0.00004 0.00019 -0.00084 -0.00065 1.97693 A103 1.91866 0.00002 0.00005 0.00011 0.00016 1.91882 A104 1.93086 0.00001 -0.00007 0.00024 0.00018 1.93104 A105 1.87930 0.00002 -0.00013 0.00054 0.00041 1.87971 A106 1.87534 0.00001 -0.00001 0.00004 0.00003 1.87537 A107 1.87859 -0.00003 -0.00005 -0.00005 -0.00010 1.87849 A108 1.92515 -0.00009 0.00002 -0.00052 -0.00050 1.92465 A109 1.91577 0.00007 0.00008 0.00030 0.00039 1.91616 A110 1.98217 -0.00006 -0.00008 0.00012 0.00004 1.98221 A111 1.88231 0.00001 0.00001 -0.00005 -0.00003 1.88227 A112 1.88035 0.00007 -0.00002 0.00020 0.00018 1.88053 A113 1.87480 0.00001 -0.00001 -0.00006 -0.00007 1.87473 D1 0.74621 0.00012 -0.00103 0.00509 0.00405 0.75026 D2 2.79001 0.00017 -0.00036 0.00505 0.00475 2.79476 D3 -1.41545 -0.00002 -0.00126 0.00541 0.00410 -1.41135 D4 -1.20531 0.00000 -0.00161 0.00352 0.00190 -1.20341 D5 0.83848 0.00004 -0.00093 0.00347 0.00260 0.84108 D6 2.91622 -0.00015 -0.00184 0.00384 0.00195 2.91817 D7 3.10172 0.00008 -0.00131 0.00280 0.00148 3.10319 D8 -1.13768 0.00012 -0.00064 0.00276 0.00218 -1.13550 D9 0.94006 -0.00007 -0.00154 0.00312 0.00152 0.94158 D10 0.20586 -0.00006 0.00134 -0.00217 -0.00083 0.20503 D11 -1.87788 -0.00007 0.00089 -0.00177 -0.00088 -1.87876 D12 2.21795 -0.00021 0.00108 -0.00275 -0.00168 2.21627 D13 2.14985 -0.00005 0.00207 -0.00337 -0.00130 2.14855 D14 0.06611 -0.00005 0.00162 -0.00297 -0.00135 0.06476 D15 -2.12125 -0.00020 0.00181 -0.00395 -0.00214 -2.12339 D16 -2.13637 0.00019 0.00240 -0.00031 0.00209 -2.13428 D17 2.06308 0.00018 0.00196 0.00009 0.00204 2.06512 D18 -0.12428 0.00004 0.00214 -0.00089 0.00125 -0.12304 D19 -1.20237 -0.00001 -0.00091 0.00299 0.00208 -1.20030 D20 0.84472 -0.00003 -0.00105 0.00423 0.00318 0.84790 D21 2.94604 -0.00005 -0.00071 0.00167 0.00097 2.94701 D22 1.13838 -0.00010 -0.00154 0.00078 -0.00077 1.13762 D23 -3.09771 -0.00012 -0.00168 0.00201 0.00034 -3.09737 D24 -0.99639 -0.00013 -0.00134 -0.00054 -0.00188 -0.99827 D25 3.12397 0.00016 -0.00098 0.00441 0.00343 3.12741 D26 -1.11212 0.00014 -0.00111 0.00565 0.00454 -1.10758 D27 0.98920 0.00013 -0.00078 0.00310 0.00232 0.99153 D28 -1.06062 -0.00007 -0.00014 -0.00770 -0.00783 -1.06846 D29 1.04614 -0.00006 -0.00040 -0.00779 -0.00819 1.03795 D30 3.04407 -0.00001 -0.00025 -0.00672 -0.00696 3.03711 D31 -3.11154 0.00005 0.00012 -0.00816 -0.00810 -3.11964 D32 -1.00478 0.00005 -0.00014 -0.00826 -0.00845 -1.01323 D33 0.99315 0.00010 0.00001 -0.00718 -0.00723 0.98593 D34 1.14894 -0.00017 -0.00029 -0.00720 -0.00743 1.14152 D35 -3.02747 -0.00016 -0.00055 -0.00729 -0.00778 -3.03526 D36 -1.02955 -0.00011 -0.00040 -0.00622 -0.00656 -1.03610 D37 2.25212 -0.00023 -0.00397 -0.03215 -0.03614 2.21598 D38 -1.96092 -0.00025 -0.00345 -0.03396 -0.03742 -1.99834 D39 0.09306 0.00008 -0.00293 -0.03400 -0.03695 0.05610 D40 -1.77129 0.00024 0.00456 0.02796 0.03250 -1.73879 D41 2.34815 0.00022 0.00416 0.02965 0.03379 2.38194 D42 0.31878 -0.00004 0.00326 0.02962 0.03286 0.35163 D43 0.33581 -0.00004 0.00066 0.00725 0.00791 0.34372 D44 -1.77595 0.00002 0.00062 0.00956 0.01018 -1.76577 D45 2.48203 0.00002 0.00062 0.00974 0.01036 2.49240 D46 -1.73955 -0.00006 0.00084 0.00693 0.00778 -1.73178 D47 2.43188 0.00000 0.00080 0.00924 0.01005 2.44192 D48 0.40667 -0.00001 0.00081 0.00942 0.01023 0.41690 D49 2.49769 -0.00004 0.00090 0.00714 0.00804 2.50573 D50 0.38594 0.00002 0.00085 0.00945 0.01031 0.39624 D51 -1.63927 0.00001 0.00086 0.00963 0.01049 -1.62878 D52 0.68071 -0.00001 -0.00049 -0.00440 -0.00489 0.67582 D53 -1.43232 0.00007 -0.00015 -0.00405 -0.00420 -1.43652 D54 2.82170 0.00002 0.00001 -0.00490 -0.00489 2.81681 D55 2.81108 -0.00008 -0.00052 -0.00701 -0.00753 2.80354 D56 0.69805 0.00000 -0.00018 -0.00666 -0.00685 0.69121 D57 -1.33112 -0.00006 -0.00002 -0.00751 -0.00753 -1.33865 D58 -1.44801 -0.00005 -0.00038 -0.00667 -0.00705 -1.45507 D59 2.72215 0.00002 -0.00005 -0.00632 -0.00637 2.71578 D60 0.69298 -0.00003 0.00011 -0.00717 -0.00705 0.68592 D61 -0.95559 -0.00004 -0.00061 0.00184 0.00122 -0.95437 D62 1.12106 0.00005 -0.00022 0.00240 0.00219 1.12325 D63 -3.06746 0.00013 -0.00056 0.00306 0.00251 -3.06495 D64 1.18217 -0.00016 -0.00093 0.00114 0.00021 1.18238 D65 -3.02436 -0.00007 -0.00053 0.00170 0.00117 -3.02318 D66 -0.92969 0.00001 -0.00087 0.00236 0.00149 -0.92820 D67 -3.10424 -0.00007 -0.00107 0.00240 0.00134 -3.10290 D68 -1.02759 0.00003 -0.00067 0.00297 0.00230 -1.02529 D69 1.06707 0.00011 -0.00101 0.00363 0.00262 1.06969 D70 1.02654 0.00001 0.00062 -0.00835 -0.00773 1.01881 D71 3.10996 -0.00004 0.00090 -0.00953 -0.00862 3.10134 D72 -1.04984 -0.00001 0.00064 -0.00892 -0.00829 -1.05813 D73 -1.07750 -0.00002 0.00051 -0.00842 -0.00791 -1.08541 D74 1.00592 -0.00007 0.00079 -0.00960 -0.00880 0.99712 D75 3.12930 -0.00004 0.00052 -0.00899 -0.00847 3.12084 D76 -3.06859 0.00003 0.00071 -0.00850 -0.00779 -3.07638 D77 -0.98517 -0.00003 0.00099 -0.00968 -0.00869 -0.99386 D78 1.13821 0.00000 0.00072 -0.00908 -0.00835 1.12986 D79 -1.20436 0.00006 -0.00265 0.00098 -0.00167 -1.20603 D80 2.11131 0.00002 -0.00279 0.00246 -0.00033 2.11098 D81 0.88437 -0.00004 -0.00292 0.00048 -0.00244 0.88192 D82 -2.08314 -0.00008 -0.00307 0.00197 -0.00110 -2.08425 D83 2.93385 -0.00008 -0.00280 0.00003 -0.00277 2.93108 D84 -0.03366 -0.00012 -0.00294 0.00151 -0.00143 -0.03510 D85 2.07909 -0.00003 -0.00012 0.00141 0.00129 2.08038 D86 -0.85414 0.00000 -0.00023 0.00162 0.00139 -0.85275 D87 -0.03745 -0.00003 0.00034 -0.00080 -0.00047 -0.03792 D88 -2.97069 0.00000 0.00023 -0.00059 -0.00037 -2.97105 D89 -2.14852 -0.00003 0.00019 -0.00010 0.00008 -2.14844 D90 1.20143 0.00000 0.00008 0.00011 0.00018 1.20162 D91 -0.58571 -0.00006 0.00146 0.02738 0.02887 -0.55684 D92 1.52808 0.00001 0.00155 0.02759 0.02914 1.55721 D93 -2.68528 0.00007 0.00161 0.02691 0.02854 -2.65674 D94 0.87266 0.00004 0.00072 -0.00941 -0.00872 0.86394 D95 -1.23503 -0.00003 0.00088 -0.01143 -0.01055 -1.24558 D96 2.91883 0.00001 0.00037 -0.00960 -0.00925 2.90958 D97 -1.23258 0.00002 0.00063 -0.00895 -0.00833 -1.24091 D98 2.94292 -0.00005 0.00079 -0.01097 -0.01015 2.93276 D99 0.81359 0.00000 0.00028 -0.00914 -0.00885 0.80474 D100 2.92374 0.00001 0.00040 -0.00733 -0.00695 2.91679 D101 0.81605 -0.00006 0.00056 -0.00934 -0.00878 0.80727 D102 -1.31327 -0.00002 0.00005 -0.00752 -0.00748 -1.32076 D103 -2.25700 -0.00004 -0.00067 -0.00144 -0.00211 -2.25911 D104 1.97845 -0.00005 -0.00033 -0.00279 -0.00311 1.97534 D105 -0.01784 -0.00004 -0.00015 -0.00313 -0.00328 -0.02112 D106 1.06089 -0.00006 -0.00080 0.00002 -0.00078 1.06011 D107 -0.98684 -0.00007 -0.00046 -0.00132 -0.00179 -0.98862 D108 -2.98313 -0.00006 -0.00028 -0.00167 -0.00195 -2.98508 D109 -0.73410 -0.00003 -0.00256 -0.01396 -0.01646 -0.75056 D110 1.38585 0.00000 -0.00259 -0.01196 -0.01454 1.37131 D111 -2.82954 0.00003 -0.00236 -0.01281 -0.01514 -2.84468 D112 1.95566 -0.00012 -0.00071 -0.00150 -0.00221 1.95345 D113 -0.84659 -0.00007 -0.00065 0.00020 -0.00045 -0.84703 D114 -0.14546 -0.00012 -0.00102 -0.00101 -0.00203 -0.14750 D115 -2.94771 -0.00008 -0.00097 0.00069 -0.00027 -2.94798 D116 -2.31962 -0.00002 -0.00145 0.00079 -0.00065 -2.32028 D117 1.16131 0.00002 -0.00139 0.00250 0.00111 1.16242 D118 -1.24384 0.00000 0.00058 -0.00197 -0.00139 -1.24523 D119 0.86963 -0.00001 0.00069 -0.00226 -0.00157 0.86806 D120 2.95315 0.00000 0.00031 -0.00105 -0.00074 2.95242 D121 0.88651 0.00011 0.00113 -0.00242 -0.00129 0.88522 D122 2.99998 0.00010 0.00123 -0.00271 -0.00148 2.99851 D123 -1.19968 0.00011 0.00085 -0.00150 -0.00064 -1.20032 D124 2.99366 0.00005 0.00104 -0.00263 -0.00158 2.99208 D125 -1.17605 0.00003 0.00115 -0.00291 -0.00177 -1.17782 D126 0.90747 0.00004 0.00077 -0.00170 -0.00094 0.90654 D127 0.93010 0.00002 0.00055 0.00006 0.00061 0.93071 D128 3.03364 0.00004 0.00055 0.00027 0.00082 3.03445 D129 -1.17712 0.00003 0.00048 0.00042 0.00090 -1.17622 D130 -0.98257 0.00001 0.00035 0.00023 0.00058 -0.98199 D131 1.12096 0.00003 0.00035 0.00044 0.00078 1.12175 D132 -3.08979 0.00001 0.00028 0.00059 0.00087 -3.08893 D133 -3.12429 -0.00005 0.00078 -0.00117 -0.00039 -3.12469 D134 -1.02075 -0.00003 0.00078 -0.00097 -0.00019 -1.02095 D135 1.05167 -0.00005 0.00071 -0.00082 -0.00011 1.05157 D136 -2.92963 0.00002 -0.00022 0.00303 0.00281 -2.92683 D137 1.28187 0.00002 -0.00030 0.00321 0.00291 1.28478 D138 -0.81692 0.00001 -0.00029 0.00299 0.00270 -0.81422 D139 -1.08841 0.00001 -0.00085 0.00442 0.00356 -1.08485 D140 3.12309 0.00001 -0.00093 0.00460 0.00367 3.12676 D141 1.02430 -0.00001 -0.00092 0.00438 0.00346 1.02776 D142 1.09271 -0.00001 -0.00084 0.00440 0.00356 1.09627 D143 -0.97898 -0.00001 -0.00092 0.00458 0.00367 -0.97531 D144 -3.07776 -0.00003 -0.00090 0.00436 0.00345 -3.07431 D145 1.27110 0.00003 0.00133 0.00041 0.00173 1.27283 D146 -0.74806 0.00006 0.00130 0.00019 0.00148 -0.74658 D147 -2.89119 0.00009 0.00131 0.00072 0.00203 -2.88917 D148 -2.98982 -0.00009 0.00096 0.00093 0.00189 -2.98792 D149 1.27421 -0.00006 0.00093 0.00071 0.00165 1.27586 D150 -0.86892 -0.00003 0.00094 0.00125 0.00219 -0.86674 D151 -0.98714 0.00000 0.00078 0.00193 0.00271 -0.98443 D152 -3.00630 0.00003 0.00075 0.00171 0.00246 -3.00384 D153 1.13375 0.00006 0.00076 0.00224 0.00300 1.13676 D154 -2.58711 0.00008 -0.00068 0.00333 0.00264 -2.58447 D155 0.14358 0.00009 -0.00076 0.00146 0.00070 0.14428 D156 0.33954 0.00002 -0.00056 0.00292 0.00236 0.34190 D157 3.07023 0.00004 -0.00064 0.00105 0.00041 3.07064 D158 2.61632 0.00005 0.00045 0.00032 0.00077 2.61709 D159 -1.58148 0.00001 0.00066 -0.00015 0.00051 -1.58097 D160 0.50118 0.00010 0.00030 0.00196 0.00226 0.50344 D161 -0.16662 -0.00001 0.00044 0.00196 0.00240 -0.16422 D162 1.91875 -0.00005 0.00066 0.00148 0.00214 1.92090 D163 -2.28177 0.00004 0.00029 0.00360 0.00390 -2.27787 D164 2.18159 -0.00002 -0.00013 -0.00173 -0.00186 2.17973 D165 -1.99455 -0.00001 -0.00004 -0.00227 -0.00231 -1.99686 D166 0.07821 -0.00004 0.00015 -0.00305 -0.00290 0.07531 D167 0.06194 0.00005 -0.00044 0.00078 0.00034 0.06228 D168 2.16899 0.00006 -0.00035 0.00024 -0.00011 2.16887 D169 -2.04144 0.00003 -0.00017 -0.00053 -0.00070 -2.04214 D170 -2.03671 0.00004 -0.00052 0.00076 0.00024 -2.03648 D171 0.07033 0.00005 -0.00044 0.00022 -0.00022 0.07011 D172 2.14309 0.00002 -0.00025 -0.00056 -0.00081 2.14228 D173 -0.60367 0.00002 -0.00054 0.00338 0.00284 -0.60082 D174 1.52726 0.00016 -0.00001 0.00297 0.00296 1.53022 D175 -2.66580 0.00004 0.00008 0.00159 0.00167 -2.66413 D176 -2.70379 -0.00005 -0.00024 0.00209 0.00185 -2.70194 D177 -0.57286 0.00009 0.00029 0.00167 0.00196 -0.57090 D178 1.51726 -0.00003 0.00037 0.00030 0.00067 1.51794 D179 1.48391 -0.00003 -0.00051 0.00293 0.00242 1.48633 D180 -2.66835 0.00011 0.00002 0.00252 0.00254 -2.66581 D181 -0.57822 -0.00001 0.00011 0.00114 0.00125 -0.57697 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.136703 0.001800 NO RMS Displacement 0.018590 0.001200 NO Predicted change in Energy=-2.562625D-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 -0.874398 0.141168 -0.636698 2 6 0 -2.408596 0.171206 -0.344750 3 6 0 -2.976496 1.563060 -0.683663 4 6 0 -2.359149 2.708533 0.147971 5 6 0 -1.011339 2.327213 0.773988 6 6 0 -0.098489 1.460885 -0.141468 7 1 0 -0.828424 0.200294 -1.732935 8 6 0 -0.195888 -1.205048 -0.276076 9 16 0 -3.249541 -1.079980 -1.480671 10 6 0 -4.170675 -2.034192 -0.212143 11 1 0 -2.770078 1.730487 -1.747398 12 1 0 -4.063757 1.545369 -0.579106 13 1 0 -3.041494 2.996214 0.954633 14 1 0 -2.251566 3.590833 -0.491617 15 1 0 -1.173562 1.768328 1.696842 16 1 0 -0.467084 3.235405 1.060446 17 6 0 0.292287 2.286013 -1.380564 18 6 0 1.126013 1.132361 0.775938 19 6 0 -3.351086 -2.025640 1.071443 20 16 0 -2.874505 -0.289952 1.409555 21 6 0 3.623923 -0.578278 -0.678221 22 1 0 -5.153946 -1.586744 -0.048753 23 1 0 -4.298913 -3.049543 -0.599329 24 1 0 -2.460085 -2.651086 0.979023 25 1 0 -3.940621 -2.371191 1.925783 26 1 0 -0.596485 2.550730 -1.959474 27 8 0 0.883694 0.681675 1.888512 28 6 0 2.577963 1.547056 0.451077 29 1 0 0.790133 3.220397 -1.102112 30 1 0 -0.182214 -1.344975 0.805953 31 1 0 -0.802115 -2.006999 -0.709945 32 6 0 1.188050 -1.184270 -0.856855 33 6 0 2.352895 -1.273688 -0.200962 34 1 0 1.221015 -0.880183 -1.902262 35 1 0 0.952941 1.726930 -2.047491 36 6 0 2.551997 -1.590800 1.269613 37 1 0 1.614601 -1.590460 1.824211 38 1 0 2.996820 -2.586615 1.384104 39 6 0 3.521106 -0.470013 1.757409 40 1 0 3.109478 0.071982 2.608340 41 1 0 4.489309 -0.879556 2.056539 42 6 0 3.685506 0.444973 0.516736 43 1 0 2.820104 2.279329 1.231700 44 1 0 2.645733 2.073953 -0.499136 45 1 0 4.649391 0.968665 0.518333 46 6 0 3.564161 0.074472 -2.062091 47 1 0 2.729850 0.766119 -2.176177 48 1 0 4.487339 0.632128 -2.252197 49 1 0 3.469270 -0.686475 -2.844119 50 6 0 4.864946 -1.503051 -0.669555 51 1 0 5.778569 -0.913716 -0.805907 52 1 0 4.800265 -2.217973 -1.496366 53 1 0 4.974334 -2.077904 0.251400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4335866 0.1601494 0.1484145 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 2535.9312444565 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 = 2535.8504017451 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= 1.33D-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 -0.000969 -0.000127 -0.001173 Ang= -0.17 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= 26480523. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2969. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 2781 1473. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2969. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2949 2144. Error on total polarization charges = 0.01157 SCF Done: E(RB3LYP) = -1651.88234753 A.U. after 10 cycles NFock= 10 Conv=0.29D-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 -0.000212617 0.000149346 0.000186784 2 6 -0.000099196 0.000753162 0.000016485 3 6 0.000135338 -0.000417643 0.000006363 4 6 0.000149117 -0.000058201 0.000108901 5 6 0.000038906 0.000261470 0.000360350 6 6 -0.000092955 0.000074328 -0.000220506 7 1 0.000031141 0.000049544 -0.000076725 8 6 -0.000133367 -0.000199520 -0.000005983 9 16 0.000045666 -0.000257988 -0.000150403 10 6 0.000001726 0.000052152 -0.000171403 11 1 -0.000005614 0.000070291 -0.000029499 12 1 -0.000031006 0.000067479 -0.000035440 13 1 0.000000298 -0.000020155 -0.000018653 14 1 -0.000071827 0.000024088 -0.000026550 15 1 0.000038556 -0.000157954 -0.000032894 16 1 -0.000014835 -0.000037742 0.000011137 17 6 -0.000151722 -0.000195786 0.000047170 18 6 0.000332547 0.000287707 0.000277377 19 6 -0.000006697 0.000000933 0.000112759 20 16 -0.000228003 -0.000273715 -0.000168202 21 6 -0.000165239 -0.000009657 0.000011208 22 1 0.000000559 -0.000053050 0.000014513 23 1 -0.000026095 0.000024889 0.000038458 24 1 0.000088440 0.000044493 -0.000076293 25 1 0.000031322 -0.000043835 -0.000025448 26 1 0.000041713 0.000056018 0.000003478 27 8 -0.000055064 -0.000083175 -0.000204010 28 6 0.000123338 -0.000195839 0.000080080 29 1 -0.000071685 0.000047846 0.000038144 30 1 0.000057430 -0.000067619 0.000031814 31 1 -0.000019945 -0.000065492 -0.000066403 32 6 0.000217239 0.000095863 -0.000069541 33 6 0.000100610 -0.000087006 0.000138111 34 1 0.000020003 -0.000002618 0.000015460 35 1 0.000085586 -0.000012430 -0.000029133 36 6 -0.000039997 0.000071397 0.000027777 37 1 0.000037870 0.000070204 -0.000020726 38 1 0.000046649 -0.000023965 0.000014803 39 6 -0.000183607 0.000102004 -0.000010434 40 1 -0.000026335 -0.000058715 -0.000027565 41 1 -0.000135304 -0.000051649 -0.000006146 42 6 -0.000017868 0.000045874 -0.000094640 43 1 0.000038576 0.000003632 -0.000111233 44 1 0.000044962 -0.000062300 0.000032411 45 1 -0.000007166 -0.000021214 -0.000067288 46 6 0.000090836 -0.000142386 0.000035021 47 1 -0.000121065 -0.000023578 0.000016265 48 1 -0.000009756 -0.000011584 0.000016912 49 1 0.000011935 0.000024045 0.000036148 50 6 0.000030019 0.000125321 0.000050281 51 1 0.000005002 -0.000009027 -0.000002204 52 1 0.000026467 0.000027107 0.000005612 53 1 0.000055111 0.000114650 0.000013496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753162 RMS 0.000123523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294466 RMS 0.000071905 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 6 7 5 8 9 10 11 DE= -1.74D-05 DEPred=-2.56D-05 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 3.0000D-01 3.5817D-01 Trust test= 6.78D-01 RLast= 1.19D-01 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00183 0.00232 0.00263 0.00281 0.00336 Eigenvalues --- 0.00439 0.00462 0.00602 0.00793 0.00904 Eigenvalues --- 0.01105 0.01389 0.01519 0.01765 0.01908 Eigenvalues --- 0.02180 0.02557 0.02781 0.03017 0.03196 Eigenvalues --- 0.03530 0.03600 0.03793 0.03913 0.04090 Eigenvalues --- 0.04258 0.04328 0.04498 0.04532 0.04692 Eigenvalues --- 0.04788 0.04899 0.05039 0.05097 0.05191 Eigenvalues --- 0.05236 0.05253 0.05301 0.05418 0.05445 Eigenvalues --- 0.05489 0.05577 0.05593 0.05640 0.05794 Eigenvalues --- 0.05820 0.05857 0.05999 0.06119 0.06340 Eigenvalues --- 0.06751 0.06881 0.07402 0.07730 0.08095 Eigenvalues --- 0.08288 0.08392 0.08472 0.08571 0.08593 Eigenvalues --- 0.08643 0.08961 0.09279 0.09754 0.09920 Eigenvalues --- 0.10085 0.10257 0.10327 0.10540 0.10911 Eigenvalues --- 0.10963 0.11090 0.11549 0.11978 0.12415 Eigenvalues --- 0.12925 0.13833 0.15589 0.15728 0.15887 Eigenvalues --- 0.15941 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16013 0.16124 0.16275 0.17431 0.18579 Eigenvalues --- 0.19327 0.19465 0.20372 0.20520 0.20825 Eigenvalues --- 0.21189 0.21564 0.22298 0.23621 0.24369 Eigenvalues --- 0.24939 0.25316 0.25382 0.25676 0.26099 Eigenvalues --- 0.26107 0.27004 0.27078 0.27206 0.27790 Eigenvalues --- 0.28034 0.28454 0.28668 0.28983 0.29381 Eigenvalues --- 0.29471 0.29828 0.30013 0.30696 0.32973 Eigenvalues --- 0.33095 0.33304 0.33632 0.33722 0.33752 Eigenvalues --- 0.33774 0.33954 0.33961 0.33996 0.34039 Eigenvalues --- 0.34047 0.34072 0.34093 0.34099 0.34109 Eigenvalues --- 0.34151 0.34170 0.34195 0.34211 0.34274 Eigenvalues --- 0.34339 0.34352 0.34402 0.34477 0.34670 Eigenvalues --- 0.34837 0.34905 0.35019 0.35185 0.36154 Eigenvalues --- 0.38242 0.54707 0.86747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-5.32963050D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65993 0.30114 0.01685 0.02207 Iteration 1 RMS(Cart)= 0.00484042 RMS(Int)= 0.00001744 Iteration 2 RMS(Cart)= 0.00001240 RMS(Int)= 0.00001485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95179 0.00017 0.00001 0.00020 0.00021 2.95199 R2 3.04060 0.00020 -0.00007 0.00013 0.00005 3.04066 R3 2.07642 -0.00005 0.00010 -0.00026 -0.00016 2.07626 R4 2.92921 -0.00014 -0.00009 -0.00033 -0.00042 2.92879 R5 2.91204 0.00026 0.00012 0.00091 0.00103 2.91307 R6 3.56702 0.00029 -0.00076 0.00175 0.00102 3.56804 R7 3.53905 -0.00020 0.00149 -0.00251 -0.00100 3.53805 R8 2.91829 0.00018 0.00027 0.00017 0.00044 2.91873 R9 2.07196 -0.00007 -0.00004 -0.00010 -0.00014 2.07182 R10 2.06438 0.00000 0.00004 -0.00003 0.00001 2.06439 R11 2.89929 0.00012 -0.00029 0.00054 0.00026 2.89955 R12 2.06928 -0.00001 -0.00005 0.00005 0.00000 2.06928 R13 2.06932 -0.00006 0.00000 -0.00013 -0.00013 2.06918 R14 2.94086 0.00010 0.00029 -0.00016 0.00012 2.94099 R15 2.06173 -0.00014 0.00010 -0.00038 -0.00029 2.06145 R16 2.07275 0.00001 -0.00013 0.00028 0.00014 2.07289 R17 2.90852 0.00012 -0.00014 0.00067 0.00053 2.90905 R18 2.95726 -0.00010 0.00007 -0.00069 -0.00062 2.95665 R19 2.06193 -0.00006 -0.00014 0.00012 -0.00002 2.06191 R20 2.06912 0.00008 0.00005 0.00009 0.00014 2.06926 R21 2.83649 -0.00012 -0.00003 -0.00028 -0.00031 2.83618 R22 3.46813 0.00009 -0.00078 0.00098 0.00020 3.46833 R23 2.87797 0.00000 -0.00029 0.00042 0.00010 2.87807 R24 2.06468 0.00000 0.00003 -0.00001 0.00003 2.06470 R25 2.06776 -0.00002 0.00003 -0.00010 -0.00007 2.06769 R26 2.06588 -0.00001 -0.00005 0.00009 0.00004 2.06592 R27 2.06876 0.00002 0.00005 -0.00005 -0.00001 2.06876 R28 2.06476 -0.00007 -0.00004 -0.00006 -0.00010 2.06466 R29 2.31417 -0.00003 0.00005 -0.00014 -0.00009 2.31408 R30 2.91880 0.00009 0.00014 -0.00026 -0.00012 2.91868 R31 3.46086 -0.00007 0.00023 -0.00030 -0.00009 3.46078 R32 2.06457 -0.00009 -0.00003 -0.00006 -0.00009 2.06448 R33 2.06738 -0.00001 0.00003 -0.00005 -0.00002 2.06735 R34 2.88261 0.00003 -0.00012 0.00040 0.00028 2.88289 R35 2.97520 -0.00012 -0.00046 0.00037 -0.00008 2.97511 R36 2.89366 0.00018 0.00009 0.00032 0.00040 2.89406 R37 2.92476 -0.00005 0.00012 -0.00029 -0.00017 2.92459 R38 2.95520 0.00024 0.00014 0.00059 0.00073 2.95593 R39 2.07373 -0.00007 -0.00005 -0.00003 -0.00008 2.07365 R40 2.05721 0.00008 -0.00009 0.00034 0.00026 2.05747 R41 2.53185 0.00010 0.00015 -0.00015 0.00000 2.53185 R42 2.05835 0.00000 0.00002 -0.00003 -0.00001 2.05834 R43 2.86765 0.00008 0.00015 0.00014 0.00029 2.86795 R44 2.05823 0.00007 0.00008 -0.00001 0.00007 2.05830 R45 2.07235 -0.00005 -0.00004 -0.00005 -0.00009 2.07226 R46 2.94778 -0.00010 -0.00013 0.00018 0.00005 2.94783 R47 2.05909 -0.00007 -0.00006 -0.00002 -0.00008 2.05901 R48 2.06545 0.00009 0.00004 0.00012 0.00016 2.06561 R49 2.92968 0.00001 -0.00016 0.00032 0.00016 2.92984 R50 2.07296 -0.00006 0.00001 -0.00014 -0.00013 2.07283 R51 2.05925 -0.00011 0.00003 -0.00025 -0.00022 2.05904 R52 2.06955 0.00002 -0.00002 0.00008 0.00006 2.06962 R53 2.06976 -0.00004 0.00001 -0.00009 -0.00009 2.06967 R54 2.07062 0.00000 0.00004 -0.00008 -0.00004 2.07057 R55 2.06915 -0.00003 -0.00002 -0.00001 -0.00003 2.06912 R56 2.06195 0.00009 0.00005 0.00005 0.00010 2.06205 A1 1.98268 0.00002 0.00019 0.00036 0.00055 1.98323 A2 1.79931 -0.00003 0.00046 -0.00194 -0.00149 1.79782 A3 1.98575 0.00000 0.00023 0.00069 0.00091 1.98667 A4 1.81600 -0.00003 -0.00086 0.00099 0.00013 1.81613 A5 2.01489 0.00005 0.00021 -0.00011 0.00011 2.01500 A6 1.83436 -0.00004 -0.00039 -0.00028 -0.00067 1.83369 A7 1.91583 -0.00021 0.00066 -0.00166 -0.00097 1.91486 A8 1.88847 0.00012 -0.00025 0.00030 0.00003 1.88850 A9 1.99840 0.00015 -0.00065 0.00188 0.00121 1.99961 A10 1.87776 -0.00007 -0.00034 -0.00106 -0.00143 1.87633 A11 1.91426 0.00011 0.00006 0.00102 0.00106 1.91532 A12 1.86467 -0.00010 0.00051 -0.00064 -0.00006 1.86460 A13 1.98690 0.00012 0.00090 -0.00001 0.00088 1.98779 A14 1.85659 -0.00005 -0.00043 0.00024 -0.00020 1.85639 A15 1.90828 -0.00009 -0.00071 0.00039 -0.00032 1.90796 A16 1.91127 -0.00004 -0.00008 -0.00019 -0.00026 1.91101 A17 1.93729 0.00001 0.00013 -0.00030 -0.00018 1.93711 A18 1.85741 0.00004 0.00012 -0.00011 0.00002 1.85742 A19 1.96770 0.00004 -0.00008 0.00061 0.00054 1.96824 A20 1.92035 -0.00001 0.00061 -0.00101 -0.00040 1.91995 A21 1.89904 -0.00003 -0.00027 0.00024 -0.00003 1.89901 A22 1.88823 0.00001 0.00035 -0.00050 -0.00015 1.88808 A23 1.93079 -0.00003 -0.00055 0.00045 -0.00010 1.93069 A24 1.85440 0.00002 -0.00005 0.00016 0.00012 1.85451 A25 1.99724 -0.00017 -0.00016 -0.00007 -0.00022 1.99701 A26 1.91966 0.00002 0.00024 -0.00102 -0.00078 1.91888 A27 1.91418 0.00005 0.00012 0.00015 0.00026 1.91444 A28 1.87510 0.00007 0.00009 -0.00008 0.00000 1.87510 A29 1.90023 0.00004 0.00002 0.00012 0.00014 1.90036 A30 1.85149 0.00001 -0.00033 0.00100 0.00067 1.85216 A31 1.93348 0.00015 0.00011 0.00111 0.00122 1.93470 A32 1.89058 -0.00006 -0.00037 0.00030 -0.00007 1.89051 A33 1.96663 0.00002 0.00033 -0.00053 -0.00020 1.96643 A34 1.90082 -0.00007 0.00011 -0.00020 -0.00009 1.90074 A35 1.80389 -0.00004 -0.00006 -0.00046 -0.00051 1.80338 A36 1.96691 0.00000 -0.00010 -0.00021 -0.00031 1.96660 A37 1.92577 -0.00005 -0.00036 0.00006 -0.00030 1.92547 A38 1.87712 0.00003 0.00019 0.00001 0.00020 1.87732 A39 1.87711 -0.00006 -0.00035 0.00001 -0.00034 1.87677 A40 1.88174 0.00002 -0.00038 0.00087 0.00048 1.88223 A41 1.95403 0.00004 0.00006 0.00005 0.00011 1.95414 A42 1.94690 0.00001 0.00085 -0.00101 -0.00016 1.94674 A43 1.72368 0.00000 -0.00116 0.00118 0.00020 1.72388 A44 1.88550 0.00000 -0.00116 0.00148 0.00038 1.88588 A45 1.91998 -0.00007 0.00064 -0.00115 -0.00052 1.91946 A46 1.87204 0.00006 -0.00024 0.00057 0.00031 1.87235 A47 1.93476 0.00003 0.00020 0.00003 0.00023 1.93498 A48 1.94606 -0.00004 0.00051 -0.00104 -0.00054 1.94551 A49 1.90441 0.00002 0.00003 0.00011 0.00015 1.90456 A50 1.92807 -0.00007 0.00007 -0.00053 -0.00046 1.92761 A51 1.94794 -0.00004 -0.00014 0.00011 -0.00003 1.94791 A52 1.95046 0.00005 -0.00016 0.00051 0.00034 1.95080 A53 1.87311 0.00005 0.00025 -0.00018 0.00006 1.87318 A54 1.86737 0.00001 -0.00012 0.00033 0.00021 1.86758 A55 1.89338 -0.00001 0.00011 -0.00024 -0.00013 1.89325 A56 2.04320 -0.00002 0.00011 -0.00012 -0.00001 2.04319 A57 2.16023 -0.00021 -0.00023 -0.00063 -0.00085 2.15938 A58 2.06679 0.00024 0.00031 0.00068 0.00099 2.06778 A59 1.87650 -0.00002 0.00002 0.00084 0.00089 1.87739 A60 1.94376 0.00003 -0.00048 0.00061 0.00014 1.94390 A61 1.94595 -0.00004 0.00042 -0.00114 -0.00073 1.94521 A62 1.92405 0.00001 -0.00034 0.00062 0.00027 1.92432 A63 1.87068 0.00004 -0.00004 -0.00007 -0.00013 1.87055 A64 1.90151 -0.00001 0.00042 -0.00085 -0.00043 1.90108 A65 1.69630 0.00016 0.00102 0.00039 0.00155 1.69784 A66 1.66234 0.00001 -0.00006 -0.00046 -0.00052 1.66182 A67 2.03149 -0.00001 0.00003 0.00096 0.00100 2.03249 A68 1.97575 -0.00001 0.00001 -0.00065 -0.00064 1.97512 A69 1.99370 0.00004 0.00013 0.00054 0.00067 1.99436 A70 1.93128 -0.00013 -0.00049 -0.00052 -0.00101 1.93027 A71 1.86613 0.00008 0.00029 0.00003 0.00032 1.86646 A72 2.05750 -0.00004 0.00024 -0.00001 0.00023 2.05773 A73 1.81004 -0.00007 0.00004 -0.00065 -0.00060 1.80944 A74 1.95201 0.00002 0.00000 -0.00023 -0.00023 1.95178 A75 1.85889 0.00008 -0.00040 0.00090 0.00051 1.85940 A76 1.91097 0.00002 0.00012 -0.00007 0.00005 1.91102 A77 1.85897 0.00000 -0.00007 0.00011 0.00005 1.85901 A78 2.22846 0.00013 0.00007 0.00026 0.00033 2.22879 A79 1.98573 -0.00007 0.00029 -0.00055 -0.00026 1.98547 A80 2.05123 -0.00006 -0.00034 0.00041 0.00007 2.05131 A81 2.14223 0.00001 0.00006 0.00079 0.00085 2.14308 A82 1.86412 -0.00007 -0.00006 -0.00039 -0.00046 1.86367 A83 2.21734 0.00008 0.00023 0.00002 0.00025 2.21759 A84 1.96109 0.00006 0.00056 -0.00024 0.00032 1.96142 A85 1.92213 -0.00003 -0.00044 0.00035 -0.00009 1.92204 A86 1.80741 -0.00002 -0.00008 -0.00010 -0.00018 1.80722 A87 1.87153 -0.00001 0.00001 -0.00006 -0.00005 1.87148 A88 1.95545 0.00001 0.00019 -0.00017 0.00002 1.95547 A89 1.94743 -0.00001 -0.00025 0.00022 -0.00002 1.94741 A90 1.94648 -0.00005 -0.00013 0.00028 0.00015 1.94663 A91 1.94625 0.00002 0.00008 -0.00020 -0.00012 1.94613 A92 1.81283 0.00003 -0.00010 -0.00023 -0.00034 1.81250 A93 1.88314 0.00005 0.00018 0.00026 0.00043 1.88358 A94 1.95137 -0.00002 -0.00016 0.00025 0.00009 1.95146 A95 1.92434 -0.00003 0.00012 -0.00037 -0.00025 1.92409 A96 1.98063 0.00003 0.00002 0.00102 0.00105 1.98168 A97 1.79227 -0.00007 -0.00015 -0.00114 -0.00128 1.79098 A98 1.92384 -0.00004 -0.00026 -0.00005 -0.00032 1.92352 A99 1.95457 0.00009 0.00020 0.00083 0.00103 1.95560 A100 1.86077 0.00003 0.00026 -0.00055 -0.00030 1.86048 A101 1.95387 -0.00004 -0.00009 -0.00009 -0.00018 1.95368 A102 1.97693 0.00009 0.00024 0.00005 0.00029 1.97722 A103 1.91882 0.00000 -0.00006 0.00013 0.00007 1.91890 A104 1.93104 -0.00003 -0.00007 -0.00005 -0.00012 1.93092 A105 1.87971 -0.00004 -0.00014 0.00015 0.00001 1.87973 A106 1.87537 -0.00003 -0.00001 -0.00010 -0.00010 1.87526 A107 1.87849 -0.00001 0.00002 -0.00020 -0.00017 1.87832 A108 1.92465 0.00001 0.00015 -0.00029 -0.00015 1.92450 A109 1.91616 0.00000 -0.00013 0.00030 0.00017 1.91632 A110 1.98221 -0.00010 -0.00003 -0.00031 -0.00034 1.98186 A111 1.88227 0.00001 0.00002 0.00007 0.00009 1.88236 A112 1.88053 0.00003 -0.00005 0.00013 0.00008 1.88060 A113 1.87473 0.00005 0.00005 0.00014 0.00018 1.87491 D1 0.75026 0.00000 -0.00079 0.00217 0.00138 0.75164 D2 2.79476 -0.00014 -0.00098 0.00015 -0.00085 2.79391 D3 -1.41135 -0.00009 -0.00091 0.00074 -0.00015 -1.41150 D4 -1.20341 0.00004 -0.00012 0.00195 0.00184 -1.20157 D5 0.84108 -0.00010 -0.00030 -0.00006 -0.00039 0.84069 D6 2.91817 -0.00006 -0.00024 0.00052 0.00031 2.91847 D7 3.10319 0.00009 -0.00002 0.00311 0.00309 3.10628 D8 -1.13550 -0.00004 -0.00021 0.00110 0.00086 -1.13464 D9 0.94158 0.00000 -0.00014 0.00168 0.00156 0.94314 D10 0.20503 -0.00003 -0.00043 -0.00274 -0.00317 0.20187 D11 -1.87876 0.00000 -0.00039 -0.00335 -0.00374 -1.88250 D12 2.21627 0.00003 -0.00023 -0.00293 -0.00315 2.21312 D13 2.14855 -0.00007 -0.00030 -0.00431 -0.00460 2.14395 D14 0.06476 -0.00004 -0.00026 -0.00491 -0.00518 0.05958 D15 -2.12339 -0.00001 -0.00009 -0.00449 -0.00459 -2.12798 D16 -2.13428 -0.00011 -0.00121 -0.00407 -0.00529 -2.13956 D17 2.06512 -0.00008 -0.00118 -0.00468 -0.00586 2.05926 D18 -0.12304 -0.00005 -0.00101 -0.00426 -0.00527 -0.12830 D19 -1.20030 -0.00005 -0.00014 0.00222 0.00208 -1.19822 D20 0.84790 -0.00003 -0.00068 0.00329 0.00261 0.85051 D21 2.94701 -0.00003 0.00023 0.00211 0.00234 2.94935 D22 1.13762 0.00004 0.00063 0.00340 0.00403 1.14165 D23 -3.09737 0.00005 0.00008 0.00448 0.00456 -3.09280 D24 -0.99827 0.00005 0.00100 0.00330 0.00430 -0.99397 D25 3.12741 0.00001 -0.00056 0.00437 0.00381 3.13122 D26 -1.10758 0.00002 -0.00111 0.00545 0.00434 -1.10324 D27 0.99153 0.00002 -0.00019 0.00426 0.00407 0.99560 D28 -1.06846 0.00000 0.00289 -0.00175 0.00114 -1.06732 D29 1.03795 -0.00001 0.00304 -0.00183 0.00121 1.03916 D30 3.03711 -0.00004 0.00262 -0.00165 0.00097 3.03808 D31 -3.11964 0.00001 0.00303 -0.00061 0.00244 -3.11720 D32 -1.01323 0.00000 0.00318 -0.00069 0.00251 -1.01072 D33 0.98593 -0.00002 0.00276 -0.00051 0.00227 0.98820 D34 1.14152 0.00011 0.00258 0.00020 0.00275 1.14427 D35 -3.03526 0.00011 0.00273 0.00012 0.00282 -3.03244 D36 -1.03610 0.00008 0.00231 0.00030 0.00258 -1.03352 D37 2.21598 0.00020 0.01378 -0.00915 0.00463 2.22061 D38 -1.99834 -0.00003 0.01424 -0.01152 0.00272 -1.99562 D39 0.05610 0.00001 0.01439 -0.01121 0.00320 0.05930 D40 -1.73879 -0.00018 -0.01238 0.00737 -0.00500 -1.74379 D41 2.38194 -0.00010 -0.01282 0.00738 -0.00544 2.37651 D42 0.35163 -0.00002 -0.01273 0.00845 -0.00426 0.34737 D43 0.34372 0.00002 -0.00359 0.00228 -0.00131 0.34240 D44 -1.76577 -0.00001 -0.00442 0.00322 -0.00120 -1.76697 D45 2.49240 -0.00001 -0.00455 0.00345 -0.00110 2.49130 D46 -1.73178 0.00003 -0.00357 0.00212 -0.00145 -1.73323 D47 2.44192 0.00000 -0.00440 0.00306 -0.00134 2.44058 D48 0.41690 -0.00001 -0.00453 0.00329 -0.00124 0.41566 D49 2.50573 0.00000 -0.00375 0.00254 -0.00121 2.50452 D50 0.39624 -0.00003 -0.00458 0.00348 -0.00109 0.39515 D51 -1.62878 -0.00003 -0.00471 0.00371 -0.00099 -1.62977 D52 0.67582 -0.00002 0.00237 -0.00280 -0.00043 0.67539 D53 -1.43652 0.00000 0.00218 -0.00187 0.00031 -1.43621 D54 2.81681 -0.00005 0.00237 -0.00258 -0.00020 2.81660 D55 2.80354 0.00000 0.00334 -0.00403 -0.00069 2.80285 D56 0.69121 0.00001 0.00315 -0.00310 0.00005 0.69125 D57 -1.33865 -0.00003 0.00334 -0.00381 -0.00047 -1.33912 D58 -1.45507 0.00001 0.00318 -0.00388 -0.00069 -1.45576 D59 2.71578 0.00003 0.00299 -0.00295 0.00004 2.71582 D60 0.68592 -0.00002 0.00318 -0.00365 -0.00047 0.68545 D61 -0.95437 0.00001 -0.00035 0.00312 0.00277 -0.95160 D62 1.12325 -0.00001 -0.00068 0.00404 0.00336 1.12661 D63 -3.06495 -0.00006 -0.00077 0.00346 0.00269 -3.06226 D64 1.18238 -0.00002 -0.00008 0.00171 0.00163 1.18401 D65 -3.02318 -0.00004 -0.00040 0.00262 0.00222 -3.02096 D66 -0.92820 -0.00010 -0.00049 0.00204 0.00155 -0.92665 D67 -3.10290 0.00004 -0.00041 0.00289 0.00248 -3.10043 D68 -1.02529 0.00002 -0.00073 0.00380 0.00307 -1.02221 D69 1.06969 -0.00003 -0.00082 0.00322 0.00240 1.07209 D70 1.01881 0.00008 0.00260 0.00647 0.00907 1.02788 D71 3.10134 0.00008 0.00288 0.00595 0.00883 3.11016 D72 -1.05813 0.00008 0.00281 0.00608 0.00889 -1.04924 D73 -1.08541 -0.00002 0.00263 0.00506 0.00769 -1.07772 D74 0.99712 -0.00003 0.00290 0.00455 0.00745 1.00456 D75 3.12084 -0.00002 0.00283 0.00467 0.00751 3.12834 D76 -3.07638 0.00007 0.00269 0.00586 0.00854 -3.06784 D77 -0.99386 0.00006 0.00296 0.00534 0.00830 -0.98556 D78 1.12986 0.00006 0.00289 0.00547 0.00836 1.13822 D79 -1.20603 0.00004 0.00153 0.00383 0.00536 -1.20067 D80 2.11098 -0.00005 0.00016 0.00425 0.00441 2.11539 D81 0.88192 0.00021 0.00179 0.00461 0.00640 0.88832 D82 -2.08425 0.00012 0.00043 0.00503 0.00545 -2.07880 D83 2.93108 0.00010 0.00184 0.00400 0.00584 2.93692 D84 -0.03510 0.00001 0.00048 0.00442 0.00490 -0.03020 D85 2.08038 -0.00004 -0.00046 -0.00016 -0.00062 2.07976 D86 -0.85275 -0.00005 -0.00052 -0.00092 -0.00144 -0.85419 D87 -0.03792 0.00004 0.00019 -0.00027 -0.00008 -0.03801 D88 -2.97105 0.00003 0.00012 -0.00103 -0.00091 -2.97196 D89 -2.14844 -0.00003 0.00003 -0.00071 -0.00067 -2.14911 D90 1.20162 -0.00003 -0.00003 -0.00147 -0.00150 1.20012 D91 -0.55684 0.00002 -0.01134 0.01077 -0.00058 -0.55742 D92 1.55721 0.00001 -0.01142 0.01103 -0.00038 1.55683 D93 -2.65674 0.00003 -0.01118 0.01087 -0.00032 -2.65706 D94 0.86394 -0.00007 0.00357 -0.00610 -0.00251 0.86142 D95 -1.24558 -0.00008 0.00426 -0.00777 -0.00351 -1.24908 D96 2.90958 -0.00006 0.00376 -0.00631 -0.00254 2.90704 D97 -1.24091 0.00000 0.00339 -0.00564 -0.00224 -1.24315 D98 2.93276 -0.00001 0.00408 -0.00731 -0.00324 2.92952 D99 0.80474 0.00001 0.00359 -0.00585 -0.00227 0.80247 D100 2.91679 -0.00001 0.00286 -0.00508 -0.00222 2.91457 D101 0.80727 -0.00003 0.00355 -0.00676 -0.00321 0.80406 D102 -1.32076 -0.00001 0.00305 -0.00530 -0.00224 -1.32299 D103 -2.25911 0.00007 0.00093 0.00133 0.00226 -2.25685 D104 1.97534 0.00004 0.00127 0.00066 0.00193 1.97727 D105 -0.02112 0.00008 0.00132 0.00099 0.00231 -0.01881 D106 1.06011 0.00000 -0.00044 0.00183 0.00139 1.06151 D107 -0.98862 -0.00002 -0.00010 0.00117 0.00107 -0.98756 D108 -2.98508 0.00001 -0.00004 0.00149 0.00145 -2.98363 D109 -0.75056 0.00001 0.00628 -0.00219 0.00407 -0.74650 D110 1.37131 0.00003 0.00551 -0.00055 0.00495 1.37626 D111 -2.84468 0.00005 0.00579 -0.00126 0.00452 -2.84016 D112 1.95345 -0.00001 0.00065 -0.00003 0.00062 1.95407 D113 -0.84703 -0.00008 -0.00004 -0.00112 -0.00116 -0.84819 D114 -0.14750 -0.00006 0.00052 -0.00076 -0.00024 -0.14774 D115 -2.94798 -0.00012 -0.00017 -0.00185 -0.00202 -2.95000 D116 -2.32028 -0.00016 0.00008 -0.00106 -0.00098 -2.32126 D117 1.16242 -0.00022 -0.00061 -0.00215 -0.00276 1.15966 D118 -1.24523 0.00003 0.00045 0.00153 0.00198 -1.24325 D119 0.86806 0.00012 0.00060 0.00234 0.00294 0.87101 D120 2.95242 0.00001 0.00029 0.00159 0.00188 2.95429 D121 0.88522 0.00004 0.00050 0.00259 0.00309 0.88831 D122 2.99851 0.00012 0.00066 0.00340 0.00406 3.00256 D123 -1.20032 0.00001 0.00034 0.00265 0.00299 -1.19733 D124 2.99208 0.00008 0.00060 0.00262 0.00323 2.99530 D125 -1.17782 0.00016 0.00076 0.00343 0.00419 -1.17363 D126 0.90654 0.00006 0.00045 0.00268 0.00313 0.90966 D127 0.93071 -0.00001 -0.00027 0.00035 0.00008 0.93079 D128 3.03445 0.00001 -0.00032 0.00066 0.00034 3.03480 D129 -1.17622 -0.00002 -0.00037 0.00047 0.00010 -1.17612 D130 -0.98199 -0.00004 -0.00030 -0.00005 -0.00036 -0.98235 D131 1.12175 -0.00002 -0.00036 0.00026 -0.00009 1.12165 D132 -3.08893 -0.00005 -0.00041 0.00007 -0.00033 -3.08926 D133 -3.12469 0.00003 0.00002 0.00024 0.00026 -3.12443 D134 -1.02095 0.00005 -0.00003 0.00055 0.00052 -1.02042 D135 1.05157 0.00003 -0.00008 0.00036 0.00028 1.05185 D136 -2.92683 0.00003 -0.00116 -0.00199 -0.00315 -2.92997 D137 1.28478 0.00001 -0.00119 -0.00208 -0.00327 1.28152 D138 -0.81422 0.00001 -0.00114 -0.00225 -0.00339 -0.81761 D139 -1.08485 -0.00003 -0.00149 -0.00316 -0.00465 -1.08950 D140 3.12676 -0.00005 -0.00152 -0.00325 -0.00477 3.12199 D141 1.02776 -0.00005 -0.00146 -0.00343 -0.00489 1.02287 D142 1.09627 -0.00001 -0.00144 -0.00280 -0.00425 1.09202 D143 -0.97531 -0.00003 -0.00148 -0.00289 -0.00436 -0.97968 D144 -3.07431 -0.00003 -0.00142 -0.00307 -0.00449 -3.07880 D145 1.27283 0.00003 -0.00038 -0.00233 -0.00271 1.27012 D146 -0.74658 0.00004 -0.00034 -0.00212 -0.00246 -0.74904 D147 -2.88917 0.00002 -0.00052 -0.00214 -0.00267 -2.89183 D148 -2.98792 -0.00003 -0.00048 -0.00250 -0.00298 -2.99090 D149 1.27586 -0.00002 -0.00044 -0.00228 -0.00272 1.27313 D150 -0.86674 -0.00004 -0.00062 -0.00231 -0.00293 -0.86967 D151 -0.98443 0.00002 -0.00071 -0.00192 -0.00263 -0.98706 D152 -3.00384 0.00003 -0.00067 -0.00170 -0.00238 -3.00622 D153 1.13676 0.00001 -0.00085 -0.00173 -0.00258 1.13417 D154 -2.58447 -0.00007 -0.00094 -0.00144 -0.00239 -2.58685 D155 0.14428 -0.00002 -0.00018 -0.00016 -0.00033 0.14395 D156 0.34190 -0.00006 -0.00081 -0.00076 -0.00157 0.34033 D157 3.07064 -0.00002 -0.00005 0.00053 0.00048 3.07113 D158 2.61709 0.00001 -0.00006 -0.00110 -0.00117 2.61593 D159 -1.58097 0.00002 0.00001 -0.00109 -0.00108 -1.58205 D160 0.50344 -0.00001 -0.00054 -0.00071 -0.00125 0.50220 D161 -0.16422 -0.00004 -0.00074 -0.00244 -0.00319 -0.16741 D162 1.92090 -0.00003 -0.00067 -0.00243 -0.00310 1.91780 D163 -2.27787 -0.00007 -0.00122 -0.00205 -0.00327 -2.28114 D164 2.17973 0.00003 0.00048 0.00246 0.00294 2.18268 D165 -1.99686 0.00007 0.00068 0.00284 0.00352 -1.99334 D166 0.07531 0.00006 0.00080 0.00216 0.00297 0.07828 D167 0.06228 -0.00003 -0.00024 0.00290 0.00266 0.06494 D168 2.16887 0.00000 -0.00005 0.00328 0.00323 2.17211 D169 -2.04214 0.00000 0.00008 0.00260 0.00268 -2.03946 D170 -2.03648 -0.00002 -0.00021 0.00293 0.00272 -2.03376 D171 0.07011 0.00002 -0.00001 0.00331 0.00330 0.07341 D172 2.14228 0.00001 0.00011 0.00263 0.00274 2.14503 D173 -0.60082 -0.00012 -0.00089 -0.00281 -0.00370 -0.60452 D174 1.53022 -0.00008 -0.00085 -0.00186 -0.00271 1.52752 D175 -2.66413 -0.00001 -0.00045 -0.00205 -0.00250 -2.66663 D176 -2.70194 -0.00006 -0.00059 -0.00313 -0.00372 -2.70566 D177 -0.57090 -0.00002 -0.00055 -0.00217 -0.00272 -0.57362 D178 1.51794 0.00004 -0.00015 -0.00237 -0.00252 1.51542 D179 1.48633 -0.00009 -0.00079 -0.00336 -0.00415 1.48218 D180 -2.66581 -0.00005 -0.00075 -0.00241 -0.00316 -2.66897 D181 -0.57697 0.00001 -0.00035 -0.00260 -0.00295 -0.57993 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.029113 0.001800 NO RMS Displacement 0.004839 0.001200 NO Predicted change in Energy=-1.158806D-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 -0.874341 0.141575 -0.636126 2 6 0 -2.408403 0.171902 -0.342910 3 6 0 -2.975009 1.565042 -0.681181 4 6 0 -2.355426 2.710760 0.148884 5 6 0 -1.007742 2.328852 0.775152 6 6 0 -0.096552 1.459626 -0.139321 7 1 0 -0.830805 0.203265 -1.732237 8 6 0 -0.195581 -1.205790 -0.281275 9 16 0 -3.251383 -1.075956 -1.481877 10 6 0 -4.178956 -2.027994 -0.216261 11 1 0 -2.769969 1.731852 -1.745203 12 1 0 -4.062141 1.548551 -0.575024 13 1 0 -3.037192 3.000104 0.955438 14 1 0 -2.247000 3.592099 -0.491768 15 1 0 -1.171143 1.771395 1.698483 16 1 0 -0.462063 3.236777 1.060035 17 6 0 0.298597 2.283944 -1.377917 18 6 0 1.125531 1.128174 0.779699 19 6 0 -3.362428 -2.024337 1.069361 20 16 0 -2.875281 -0.292094 1.409824 21 6 0 3.625306 -0.576124 -0.678869 22 1 0 -5.160790 -1.576602 -0.054987 23 1 0 -4.310257 -3.042546 -0.604407 24 1 0 -2.475582 -2.655970 0.979644 25 1 0 -3.956781 -2.366258 1.921807 26 1 0 -0.589566 2.558139 -1.953379 27 8 0 0.880642 0.672189 1.889499 28 6 0 2.577644 1.545277 0.458973 29 1 0 0.805849 3.213045 -1.098778 30 1 0 -0.182809 -1.350423 0.800135 31 1 0 -0.800714 -2.006176 -0.719721 32 6 0 1.188679 -1.181078 -0.860708 33 6 0 2.353274 -1.272061 -0.204588 34 1 0 1.221852 -0.873229 -1.905001 35 1 0 0.952159 1.720507 -2.048074 36 6 0 2.552324 -1.594888 1.264911 37 1 0 1.615301 -1.594628 1.820211 38 1 0 2.995149 -2.591977 1.375549 39 6 0 3.524124 -0.477848 1.756028 40 1 0 3.115569 0.060242 2.610855 41 1 0 4.492834 -0.890230 2.049882 42 6 0 3.686040 0.443205 0.519421 43 1 0 2.817864 2.273225 1.244160 44 1 0 2.646075 2.077824 -0.488193 45 1 0 4.649457 0.967604 0.522360 46 6 0 3.568898 0.080278 -2.061388 47 1 0 2.735654 0.773002 -2.175648 48 1 0 4.493093 0.637343 -2.248444 49 1 0 3.474807 -0.678654 -2.845404 50 6 0 4.865468 -1.501897 -0.669499 51 1 0 5.779460 -0.913368 -0.806658 52 1 0 4.800104 -2.217764 -1.495415 53 1 0 4.974383 -2.075577 0.252307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4338561 0.1599829 0.1483081 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 2535.5364796854 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 = 2535.4556623588 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= 1.34D-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 -0.000963 0.000136 0.000361 Ang= -0.12 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= 26534028. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2965 2964. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2965 2964. Error on total polarization charges = 0.01157 SCF Done: E(RB3LYP) = -1651.88235824 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 -0.000003009 0.000029019 0.000053986 2 6 -0.000023854 0.000430278 0.000009355 3 6 0.000074122 -0.000219896 0.000054418 4 6 0.000136868 0.000018516 0.000034063 5 6 0.000056780 0.000056996 0.000104375 6 6 -0.000168528 -0.000057857 -0.000062480 7 1 0.000019121 -0.000028262 0.000037397 8 6 -0.000048440 -0.000047175 -0.000014157 9 16 -0.000067975 -0.000124246 -0.000113434 10 6 0.000069554 0.000008033 -0.000035644 11 1 -0.000041240 0.000036829 -0.000012644 12 1 -0.000028112 0.000060146 -0.000021825 13 1 0.000011620 -0.000023351 0.000015632 14 1 -0.000038198 -0.000008479 -0.000019858 15 1 0.000001241 -0.000000008 -0.000065291 16 1 -0.000023370 -0.000017269 -0.000050498 17 6 0.000013917 -0.000127498 -0.000042609 18 6 0.000172629 0.000149133 0.000089819 19 6 -0.000060403 -0.000035103 0.000082164 20 16 -0.000097507 -0.000175788 0.000010456 21 6 0.000058417 -0.000022980 0.000012835 22 1 -0.000013260 -0.000013024 0.000010191 23 1 -0.000019960 -0.000015879 0.000022869 24 1 -0.000014763 -0.000053779 -0.000008251 25 1 0.000035197 -0.000007551 0.000005837 26 1 0.000008839 0.000020062 -0.000017768 27 8 -0.000114278 0.000046633 -0.000005627 28 6 -0.000045174 -0.000123683 0.000004894 29 1 0.000033223 0.000012524 -0.000033335 30 1 0.000031901 -0.000036384 -0.000018953 31 1 0.000052187 0.000021325 -0.000057752 32 6 0.000054273 0.000043321 -0.000008298 33 6 -0.000049522 -0.000102541 0.000047380 34 1 -0.000030553 -0.000018143 0.000047852 35 1 0.000050561 0.000035006 0.000006252 36 6 -0.000057301 0.000056500 -0.000003232 37 1 0.000015105 0.000022322 0.000002963 38 1 0.000015174 -0.000016520 -0.000002071 39 6 0.000143798 0.000019976 -0.000034168 40 1 0.000062888 -0.000003524 -0.000025703 41 1 0.000043619 -0.000005445 0.000017374 42 6 -0.000085307 0.000091542 -0.000011043 43 1 -0.000050609 0.000017439 -0.000030599 44 1 -0.000062669 0.000010875 -0.000012469 45 1 -0.000013447 0.000000364 0.000001707 46 6 0.000064078 0.000012196 -0.000023304 47 1 0.000000553 0.000023329 0.000030130 48 1 0.000010177 0.000021989 -0.000000099 49 1 -0.000006893 0.000014219 0.000000926 50 6 -0.000060265 0.000062878 -0.000000166 51 1 -0.000006822 0.000007646 0.000012040 52 1 0.000023512 -0.000005174 0.000011154 53 1 -0.000027898 -0.000039536 0.000005208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430278 RMS 0.000065238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234182 RMS 0.000040273 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 6 7 5 8 9 10 11 12 DE= -1.07D-05 DEPred=-1.16D-05 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 4.57D-02 DXNew= 5.0454D-01 1.3721D-01 Trust test= 9.24D-01 RLast= 4.57D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 0 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00206 0.00232 0.00268 0.00282 0.00327 Eigenvalues --- 0.00440 0.00516 0.00603 0.00794 0.00901 Eigenvalues --- 0.01107 0.01400 0.01584 0.01751 0.01941 Eigenvalues --- 0.02241 0.02541 0.02817 0.03008 0.03216 Eigenvalues --- 0.03525 0.03622 0.03761 0.04059 0.04102 Eigenvalues --- 0.04255 0.04269 0.04523 0.04535 0.04704 Eigenvalues --- 0.04781 0.04905 0.05043 0.05140 0.05199 Eigenvalues --- 0.05240 0.05255 0.05309 0.05415 0.05465 Eigenvalues --- 0.05504 0.05577 0.05615 0.05662 0.05792 Eigenvalues --- 0.05842 0.05907 0.06060 0.06123 0.06338 Eigenvalues --- 0.06776 0.06878 0.07452 0.07742 0.08083 Eigenvalues --- 0.08216 0.08396 0.08517 0.08563 0.08627 Eigenvalues --- 0.08646 0.08952 0.09295 0.09810 0.09986 Eigenvalues --- 0.10152 0.10260 0.10330 0.10699 0.10909 Eigenvalues --- 0.10964 0.11116 0.11567 0.11971 0.12419 Eigenvalues --- 0.12927 0.13898 0.15632 0.15702 0.15931 Eigenvalues --- 0.15978 0.15996 0.15999 0.16000 0.16010 Eigenvalues --- 0.16063 0.16137 0.16286 0.17468 0.18477 Eigenvalues --- 0.18775 0.19336 0.20308 0.20544 0.20765 Eigenvalues --- 0.21046 0.21246 0.22695 0.23697 0.24392 Eigenvalues --- 0.25162 0.25298 0.25441 0.25580 0.26077 Eigenvalues --- 0.26149 0.26942 0.27031 0.27236 0.27831 Eigenvalues --- 0.28027 0.28371 0.28637 0.28969 0.29326 Eigenvalues --- 0.29659 0.29800 0.30012 0.31041 0.33088 Eigenvalues --- 0.33301 0.33465 0.33614 0.33748 0.33782 Eigenvalues --- 0.33841 0.33953 0.33965 0.33991 0.34044 Eigenvalues --- 0.34047 0.34074 0.34092 0.34106 0.34126 Eigenvalues --- 0.34150 0.34175 0.34200 0.34224 0.34275 Eigenvalues --- 0.34343 0.34354 0.34418 0.34615 0.34679 Eigenvalues --- 0.34881 0.34910 0.35020 0.35298 0.36243 Eigenvalues --- 0.39120 0.54837 0.86846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.50840791D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73637 0.20368 0.00211 0.01603 0.04182 Iteration 1 RMS(Cart)= 0.00218061 RMS(Int)= 0.00001235 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00001219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95199 -0.00010 -0.00015 -0.00001 -0.00016 2.95184 R2 3.04066 -0.00011 -0.00007 -0.00004 -0.00011 3.04055 R3 2.07626 0.00002 0.00005 -0.00007 -0.00003 2.07623 R4 2.92879 -0.00008 0.00011 -0.00040 -0.00029 2.92850 R5 2.91307 0.00010 -0.00004 0.00071 0.00067 2.91373 R6 3.56804 0.00014 -0.00044 0.00126 0.00084 3.56887 R7 3.53805 -0.00023 0.00083 -0.00169 -0.00084 3.53721 R8 2.91873 0.00005 0.00006 0.00032 0.00038 2.91912 R9 2.07182 -0.00003 -0.00002 -0.00012 -0.00014 2.07169 R10 2.06439 0.00000 0.00001 -0.00004 -0.00002 2.06437 R11 2.89955 0.00005 -0.00013 0.00030 0.00017 2.89972 R12 2.06928 -0.00001 -0.00003 0.00001 -0.00002 2.06925 R13 2.06918 -0.00002 0.00001 -0.00009 -0.00008 2.06910 R14 2.94099 0.00008 0.00014 0.00014 0.00028 2.94127 R15 2.06145 0.00002 0.00009 -0.00013 -0.00004 2.06141 R16 2.07289 -0.00005 -0.00004 -0.00004 -0.00007 2.07282 R17 2.90905 0.00002 -0.00005 0.00026 0.00021 2.90926 R18 2.95665 0.00013 0.00014 -0.00012 0.00002 2.95666 R19 2.06191 -0.00003 -0.00002 -0.00006 -0.00007 2.06183 R20 2.06926 0.00004 -0.00003 0.00016 0.00013 2.06939 R21 2.83618 0.00000 -0.00004 -0.00009 -0.00012 2.83606 R22 3.46833 -0.00003 -0.00034 0.00035 0.00000 3.46834 R23 2.87807 -0.00001 -0.00008 0.00014 0.00003 2.87810 R24 2.06470 -0.00001 0.00003 -0.00004 -0.00001 2.06469 R25 2.06769 -0.00001 0.00002 -0.00006 -0.00004 2.06765 R26 2.06592 0.00000 0.00000 0.00001 0.00001 2.06594 R27 2.06876 -0.00003 -0.00002 -0.00005 -0.00006 2.06869 R28 2.06466 -0.00006 -0.00001 -0.00011 -0.00012 2.06455 R29 2.31408 0.00003 -0.00003 -0.00008 -0.00010 2.31398 R30 2.91868 0.00002 0.00006 -0.00005 0.00001 2.91868 R31 3.46078 -0.00006 0.00012 -0.00024 -0.00013 3.46064 R32 2.06448 0.00001 0.00006 -0.00009 -0.00003 2.06446 R33 2.06735 0.00001 0.00002 0.00001 0.00003 2.06738 R34 2.88289 -0.00004 -0.00009 0.00000 -0.00009 2.88280 R35 2.97511 -0.00004 -0.00002 -0.00015 -0.00017 2.97495 R36 2.89406 -0.00004 -0.00007 0.00005 -0.00002 2.89404 R37 2.92459 0.00008 0.00006 0.00011 0.00018 2.92477 R38 2.95593 -0.00006 -0.00004 -0.00016 -0.00020 2.95573 R39 2.07365 -0.00004 0.00000 -0.00010 -0.00011 2.07355 R40 2.05747 -0.00001 -0.00006 0.00013 0.00007 2.05754 R41 2.53185 -0.00001 0.00000 -0.00006 -0.00006 2.53178 R42 2.05834 0.00002 0.00002 0.00004 0.00006 2.05841 R43 2.86795 0.00006 0.00001 0.00007 0.00008 2.86803 R44 2.05830 0.00002 -0.00001 0.00006 0.00005 2.05835 R45 2.07226 -0.00002 0.00001 -0.00007 -0.00006 2.07220 R46 2.94783 0.00002 0.00000 0.00001 0.00001 2.94784 R47 2.05901 0.00003 0.00001 0.00001 0.00002 2.05903 R48 2.06561 -0.00003 -0.00003 0.00001 -0.00001 2.06559 R49 2.92984 -0.00001 0.00000 0.00013 0.00012 2.92996 R50 2.07283 0.00001 0.00002 -0.00004 -0.00002 2.07281 R51 2.05904 -0.00001 0.00003 -0.00005 -0.00002 2.05901 R52 2.06962 -0.00001 -0.00001 -0.00001 -0.00002 2.06960 R53 2.06967 0.00000 0.00001 -0.00004 -0.00003 2.06964 R54 2.07057 0.00001 0.00001 0.00001 0.00001 2.07059 R55 2.06912 -0.00001 0.00000 -0.00004 -0.00004 2.06908 R56 2.06205 -0.00004 -0.00003 -0.00003 -0.00006 2.06199 A1 1.98323 0.00001 -0.00025 0.00027 0.00002 1.98325 A2 1.79782 0.00004 0.00036 -0.00080 -0.00044 1.79738 A3 1.98667 -0.00010 -0.00028 -0.00015 -0.00043 1.98623 A4 1.81613 -0.00005 -0.00005 -0.00026 -0.00031 1.81582 A5 2.01500 0.00007 0.00007 0.00088 0.00096 2.01596 A6 1.83369 0.00003 0.00029 -0.00026 0.00003 1.83372 A7 1.91486 0.00000 0.00037 -0.00053 -0.00014 1.91472 A8 1.88850 0.00000 -0.00010 -0.00003 -0.00014 1.88836 A9 1.99961 -0.00008 -0.00081 0.00079 -0.00005 1.99957 A10 1.87633 -0.00005 0.00034 -0.00112 -0.00080 1.87554 A11 1.91532 0.00007 0.00005 0.00080 0.00083 1.91615 A12 1.86460 0.00005 0.00021 -0.00003 0.00022 1.86483 A13 1.98779 0.00004 0.00001 0.00045 0.00047 1.98825 A14 1.85639 -0.00006 -0.00003 -0.00038 -0.00041 1.85598 A15 1.90796 -0.00002 -0.00028 -0.00035 -0.00063 1.90733 A16 1.91101 0.00002 0.00007 0.00016 0.00024 1.91125 A17 1.93711 -0.00001 0.00012 -0.00013 -0.00001 1.93710 A18 1.85742 0.00003 0.00010 0.00022 0.00033 1.85775 A19 1.96824 -0.00007 -0.00028 0.00001 -0.00025 1.96799 A20 1.91995 0.00005 0.00032 -0.00014 0.00018 1.92013 A21 1.89901 -0.00001 0.00000 -0.00006 -0.00006 1.89895 A22 1.88808 0.00000 0.00017 -0.00004 0.00012 1.88820 A23 1.93069 0.00004 -0.00018 0.00012 -0.00006 1.93063 A24 1.85451 -0.00001 -0.00002 0.00012 0.00010 1.85461 A25 1.99701 0.00001 -0.00004 -0.00019 -0.00021 1.99680 A26 1.91888 -0.00001 0.00020 -0.00044 -0.00024 1.91864 A27 1.91444 0.00000 -0.00002 0.00014 0.00012 1.91456 A28 1.87510 -0.00001 0.00005 0.00001 0.00006 1.87516 A29 1.90036 0.00000 -0.00005 -0.00010 -0.00016 1.90020 A30 1.85216 0.00002 -0.00016 0.00064 0.00049 1.85265 A31 1.93470 0.00005 -0.00021 0.00050 0.00030 1.93499 A32 1.89051 -0.00007 -0.00008 -0.00059 -0.00067 1.88984 A33 1.96643 -0.00002 0.00011 0.00064 0.00075 1.96718 A34 1.90074 -0.00004 -0.00005 -0.00043 -0.00048 1.90026 A35 1.80338 -0.00003 0.00000 -0.00044 -0.00044 1.80293 A36 1.96660 0.00012 0.00022 0.00032 0.00054 1.96714 A37 1.92547 -0.00005 -0.00009 -0.00040 -0.00049 1.92498 A38 1.87732 -0.00002 -0.00009 -0.00024 -0.00033 1.87698 A39 1.87677 0.00004 0.00020 0.00030 0.00050 1.87727 A40 1.88223 -0.00001 -0.00032 0.00017 -0.00015 1.88208 A41 1.95414 -0.00001 -0.00003 -0.00003 -0.00006 1.95408 A42 1.94674 0.00005 0.00033 0.00018 0.00051 1.94725 A43 1.72388 -0.00006 -0.00065 0.00013 -0.00037 1.72351 A44 1.88588 -0.00004 -0.00058 0.00031 -0.00023 1.88565 A45 1.91946 0.00002 0.00041 -0.00035 0.00005 1.91950 A46 1.87235 -0.00001 -0.00014 0.00011 -0.00004 1.87231 A47 1.93498 0.00002 0.00004 0.00013 0.00016 1.93514 A48 1.94551 -0.00001 0.00032 -0.00046 -0.00016 1.94536 A49 1.90456 0.00001 -0.00005 0.00025 0.00021 1.90477 A50 1.92761 -0.00004 -0.00005 -0.00043 -0.00048 1.92713 A51 1.94791 -0.00001 0.00004 -0.00012 -0.00009 1.94782 A52 1.95080 0.00001 -0.00005 0.00026 0.00020 1.95100 A53 1.87318 0.00001 0.00003 -0.00001 0.00002 1.87320 A54 1.86758 0.00002 -0.00003 0.00022 0.00020 1.86778 A55 1.89325 0.00002 0.00006 0.00010 0.00016 1.89341 A56 2.04319 0.00004 0.00003 0.00020 0.00024 2.04344 A57 2.15938 0.00012 0.00020 -0.00026 -0.00006 2.15932 A58 2.06778 -0.00015 -0.00005 0.00023 0.00020 2.06798 A59 1.87739 0.00004 -0.00026 0.00049 0.00026 1.87765 A60 1.94390 -0.00003 -0.00026 0.00005 -0.00021 1.94369 A61 1.94521 -0.00002 0.00033 -0.00048 -0.00017 1.94504 A62 1.92432 0.00002 -0.00012 0.00039 0.00026 1.92458 A63 1.87055 -0.00004 0.00006 -0.00031 -0.00025 1.87030 A64 1.90108 0.00003 0.00025 -0.00013 0.00013 1.90121 A65 1.69784 -0.00001 -0.00008 0.00030 0.00033 1.69817 A66 1.66182 0.00001 0.00011 -0.00013 -0.00002 1.66180 A67 2.03249 -0.00001 -0.00020 -0.00014 -0.00034 2.03215 A68 1.97512 -0.00001 0.00008 0.00016 0.00024 1.97536 A69 1.99436 -0.00003 -0.00010 -0.00030 -0.00040 1.99397 A70 1.93027 0.00003 0.00021 0.00003 0.00024 1.93051 A71 1.86646 0.00001 -0.00007 0.00033 0.00026 1.86671 A72 2.05773 -0.00005 0.00002 -0.00044 -0.00043 2.05730 A73 1.80944 0.00000 0.00009 -0.00024 -0.00015 1.80929 A74 1.95178 0.00007 0.00002 0.00040 0.00042 1.95220 A75 1.85940 -0.00006 -0.00014 -0.00012 -0.00027 1.85913 A76 1.91102 0.00000 -0.00003 0.00009 0.00006 1.91108 A77 1.85901 0.00002 0.00004 0.00036 0.00040 1.85941 A78 2.22879 -0.00007 -0.00021 -0.00001 -0.00021 2.22857 A79 1.98547 0.00009 0.00022 0.00014 0.00036 1.98582 A80 2.05131 -0.00002 -0.00004 -0.00006 -0.00010 2.05121 A81 2.14308 0.00006 -0.00006 0.00026 0.00021 2.14328 A82 1.86367 0.00002 0.00002 -0.00003 -0.00001 1.86365 A83 2.21759 -0.00009 -0.00003 -0.00033 -0.00036 2.21723 A84 1.96142 0.00000 -0.00002 -0.00012 -0.00014 1.96128 A85 1.92204 0.00002 -0.00002 0.00022 0.00020 1.92224 A86 1.80722 -0.00003 0.00002 -0.00017 -0.00015 1.80707 A87 1.87148 0.00000 -0.00002 0.00002 0.00001 1.87149 A88 1.95547 -0.00001 -0.00001 -0.00029 -0.00030 1.95517 A89 1.94741 0.00002 0.00005 0.00035 0.00040 1.94781 A90 1.94663 0.00002 0.00000 -0.00010 -0.00010 1.94653 A91 1.94613 -0.00002 0.00003 0.00010 0.00013 1.94626 A92 1.81250 0.00000 0.00008 0.00012 0.00020 1.81270 A93 1.88358 0.00001 -0.00006 0.00024 0.00018 1.88376 A94 1.95146 0.00001 -0.00001 -0.00001 -0.00002 1.95144 A95 1.92409 -0.00003 -0.00003 -0.00038 -0.00041 1.92368 A96 1.98168 0.00001 -0.00026 -0.00058 -0.00084 1.98084 A97 1.79098 0.00005 0.00030 0.00054 0.00084 1.79182 A98 1.92352 -0.00002 0.00005 -0.00012 -0.00007 1.92345 A99 1.95560 -0.00007 -0.00012 0.00005 -0.00007 1.95553 A100 1.86048 -0.00001 0.00001 -0.00008 -0.00007 1.86040 A101 1.95368 0.00003 0.00003 0.00020 0.00023 1.95391 A102 1.97722 -0.00001 -0.00003 0.00000 -0.00003 1.97719 A103 1.91890 -0.00001 -0.00004 -0.00008 -0.00011 1.91879 A104 1.93092 -0.00001 0.00001 -0.00003 -0.00002 1.93089 A105 1.87973 0.00000 -0.00001 -0.00001 -0.00002 1.87971 A106 1.87526 0.00002 0.00003 0.00010 0.00013 1.87540 A107 1.87832 0.00001 0.00003 0.00002 0.00006 1.87837 A108 1.92450 0.00000 0.00002 0.00001 0.00003 1.92454 A109 1.91632 -0.00005 -0.00007 -0.00023 -0.00031 1.91602 A110 1.98186 0.00006 0.00007 0.00018 0.00025 1.98212 A111 1.88236 0.00001 -0.00001 -0.00004 -0.00005 1.88231 A112 1.88060 -0.00002 -0.00001 0.00004 0.00003 1.88063 A113 1.87491 -0.00001 0.00000 0.00004 0.00004 1.87495 D1 0.75164 0.00001 0.00053 0.00017 0.00071 0.75235 D2 2.79391 -0.00004 0.00109 -0.00147 -0.00041 2.79350 D3 -1.41150 -0.00003 0.00077 -0.00104 -0.00025 -1.41175 D4 -1.20157 0.00004 0.00050 0.00081 0.00131 -1.20026 D5 0.84069 -0.00001 0.00106 -0.00083 0.00020 0.84089 D6 2.91847 0.00000 0.00074 -0.00040 0.00036 2.91883 D7 3.10628 0.00003 0.00007 0.00165 0.00172 3.10800 D8 -1.13464 -0.00003 0.00063 0.00000 0.00061 -1.13403 D9 0.94314 -0.00001 0.00031 0.00043 0.00077 0.94391 D10 0.20187 -0.00005 -0.00050 -0.00071 -0.00121 0.20066 D11 -1.88250 0.00002 -0.00027 -0.00011 -0.00038 -1.88288 D12 2.21312 -0.00006 -0.00057 -0.00054 -0.00111 2.21201 D13 2.14395 -0.00002 -0.00022 -0.00168 -0.00190 2.14205 D14 0.05958 0.00005 0.00002 -0.00109 -0.00107 0.05851 D15 -2.12798 -0.00004 -0.00029 -0.00151 -0.00180 -2.12978 D16 -2.13956 0.00002 0.00014 -0.00172 -0.00159 -2.14115 D17 2.05926 0.00009 0.00037 -0.00113 -0.00076 2.05850 D18 -0.12830 0.00000 0.00007 -0.00155 -0.00148 -0.12979 D19 -1.19822 0.00003 0.00041 0.00085 0.00126 -1.19696 D20 0.85051 -0.00002 -0.00008 0.00070 0.00062 0.85113 D21 2.94935 0.00005 0.00038 0.00094 0.00132 2.95066 D22 1.14165 0.00002 -0.00021 0.00206 0.00185 1.14350 D23 -3.09280 -0.00003 -0.00070 0.00191 0.00121 -3.09160 D24 -0.99397 0.00004 -0.00025 0.00215 0.00190 -0.99207 D25 3.13122 0.00002 -0.00005 0.00203 0.00198 3.13319 D26 -1.10324 -0.00003 -0.00054 0.00188 0.00133 -1.10190 D27 0.99560 0.00004 -0.00009 0.00211 0.00203 0.99762 D28 -1.06732 0.00001 0.00059 0.00024 0.00082 -1.06650 D29 1.03916 0.00001 0.00066 0.00046 0.00112 1.04028 D30 3.03808 0.00000 0.00063 0.00035 0.00098 3.03906 D31 -3.11720 0.00003 0.00031 0.00119 0.00152 -3.11568 D32 -1.01072 0.00003 0.00038 0.00141 0.00181 -1.00890 D33 0.98820 0.00002 0.00035 0.00130 0.00168 0.98988 D34 1.14427 -0.00004 -0.00015 0.00143 0.00126 1.14552 D35 -3.03244 -0.00004 -0.00008 0.00165 0.00155 -3.03089 D36 -1.03352 -0.00004 -0.00011 0.00154 0.00142 -1.03211 D37 2.22061 -0.00003 0.00396 -0.00172 0.00224 2.22285 D38 -1.99562 -0.00006 0.00453 -0.00297 0.00157 -1.99405 D39 0.05930 0.00003 0.00487 -0.00263 0.00225 0.06155 D40 -1.74379 0.00000 -0.00342 0.00135 -0.00207 -1.74585 D41 2.37651 -0.00001 -0.00336 0.00084 -0.00251 2.37400 D42 0.34737 -0.00001 -0.00390 0.00177 -0.00212 0.34525 D43 0.34240 -0.00004 -0.00176 -0.00010 -0.00187 0.34054 D44 -1.76697 -0.00003 -0.00202 0.00004 -0.00198 -1.76895 D45 2.49130 -0.00004 -0.00218 0.00002 -0.00216 2.48913 D46 -1.73323 0.00000 -0.00178 -0.00003 -0.00181 -1.73504 D47 2.44058 0.00001 -0.00204 0.00012 -0.00193 2.43865 D48 0.41566 0.00000 -0.00220 0.00009 -0.00211 0.41355 D49 2.50452 -0.00004 -0.00203 -0.00032 -0.00235 2.50217 D50 0.39515 -0.00003 -0.00229 -0.00018 -0.00247 0.39268 D51 -1.62977 -0.00004 -0.00244 -0.00021 -0.00265 -1.63242 D52 0.67539 -0.00003 0.00169 -0.00035 0.00134 0.67673 D53 -1.43621 -0.00001 0.00150 0.00009 0.00159 -1.43462 D54 2.81660 -0.00003 0.00158 -0.00051 0.00107 2.81767 D55 2.80285 -0.00001 0.00204 -0.00055 0.00149 2.80435 D56 0.69125 0.00001 0.00185 -0.00010 0.00175 0.69300 D57 -1.33912 -0.00001 0.00193 -0.00071 0.00122 -1.33790 D58 -1.45576 0.00001 0.00201 -0.00037 0.00165 -1.45412 D59 2.71582 0.00002 0.00182 0.00008 0.00190 2.71772 D60 0.68545 0.00000 0.00190 -0.00052 0.00138 0.68683 D61 -0.95160 0.00001 -0.00063 0.00069 0.00006 -0.95154 D62 1.12661 -0.00007 -0.00088 -0.00001 -0.00089 1.12573 D63 -3.06226 0.00003 -0.00065 -0.00007 -0.00072 -3.06298 D64 1.18401 0.00000 -0.00036 0.00000 -0.00035 1.18366 D65 -3.02096 -0.00008 -0.00061 -0.00069 -0.00130 -3.02226 D66 -0.92665 0.00001 -0.00038 -0.00075 -0.00113 -0.92778 D67 -3.10043 0.00002 -0.00054 0.00071 0.00017 -3.10026 D68 -1.02221 -0.00007 -0.00079 0.00002 -0.00077 -1.02299 D69 1.07209 0.00003 -0.00056 -0.00004 -0.00061 1.07149 D70 1.02788 -0.00001 -0.00204 0.00172 -0.00032 1.02756 D71 3.11016 -0.00003 -0.00201 0.00134 -0.00067 3.10949 D72 -1.04924 -0.00001 -0.00194 0.00155 -0.00038 -1.04962 D73 -1.07772 0.00000 -0.00171 0.00171 0.00000 -1.07772 D74 1.00456 -0.00002 -0.00168 0.00133 -0.00035 1.00421 D75 3.12834 0.00000 -0.00161 0.00155 -0.00006 3.12828 D76 -3.06784 0.00000 -0.00180 0.00232 0.00053 -3.06731 D77 -0.98556 -0.00002 -0.00176 0.00194 0.00018 -0.98538 D78 1.13822 0.00000 -0.00169 0.00216 0.00047 1.13869 D79 -1.20067 -0.00002 0.00064 -0.00071 -0.00007 -1.20074 D80 2.11539 -0.00006 -0.00076 -0.00190 -0.00267 2.11273 D81 0.88832 0.00001 0.00044 -0.00005 0.00040 0.88872 D82 -2.07880 -0.00003 -0.00096 -0.00124 -0.00220 -2.08100 D83 2.93692 -0.00001 0.00049 -0.00066 -0.00017 2.93675 D84 -0.03020 -0.00005 -0.00092 -0.00186 -0.00277 -0.03297 D85 2.07976 -0.00004 0.00006 -0.00036 -0.00029 2.07947 D86 -0.85419 -0.00004 0.00023 -0.00076 -0.00052 -0.85471 D87 -0.03801 0.00001 0.00006 -0.00004 0.00002 -0.03799 D88 -2.97196 0.00001 0.00023 -0.00044 -0.00021 -2.97217 D89 -2.14911 -0.00001 0.00026 -0.00037 -0.00011 -2.14922 D90 1.20012 -0.00001 0.00043 -0.00077 -0.00033 1.19979 D91 -0.55742 -0.00002 -0.00438 0.00288 -0.00151 -0.55893 D92 1.55683 -0.00001 -0.00445 0.00302 -0.00143 1.55540 D93 -2.65706 0.00001 -0.00436 0.00319 -0.00118 -2.65824 D94 0.86142 0.00005 0.00216 -0.00188 0.00029 0.86171 D95 -1.24908 0.00002 0.00263 -0.00270 -0.00007 -1.24915 D96 2.90704 0.00001 0.00226 -0.00222 0.00004 2.90709 D97 -1.24315 0.00003 0.00200 -0.00172 0.00028 -1.24287 D98 2.92952 0.00000 0.00247 -0.00254 -0.00008 2.92945 D99 0.80247 -0.00001 0.00210 -0.00206 0.00003 0.80250 D100 2.91457 0.00001 0.00182 -0.00182 0.00001 2.91458 D101 0.80406 -0.00002 0.00229 -0.00264 -0.00035 0.80372 D102 -1.32299 -0.00002 0.00192 -0.00216 -0.00024 -1.32323 D103 -2.25685 -0.00005 -0.00003 -0.00088 -0.00091 -2.25777 D104 1.97727 0.00005 0.00007 -0.00031 -0.00024 1.97703 D105 -0.01881 -0.00002 -0.00003 -0.00078 -0.00081 -0.01962 D106 1.06151 -0.00011 -0.00146 -0.00209 -0.00355 1.05796 D107 -0.98756 -0.00001 -0.00136 -0.00152 -0.00288 -0.99043 D108 -2.98363 -0.00008 -0.00147 -0.00198 -0.00345 -2.98708 D109 -0.74650 -0.00003 0.00137 -0.00022 0.00113 -0.74537 D110 1.37626 -0.00003 0.00082 0.00038 0.00119 1.37746 D111 -2.84016 -0.00001 0.00109 0.00025 0.00133 -2.83883 D112 1.95407 -0.00001 -0.00013 -0.00089 -0.00102 1.95305 D113 -0.84819 0.00003 0.00007 -0.00056 -0.00049 -0.84868 D114 -0.14774 0.00003 0.00000 -0.00040 -0.00040 -0.14814 D115 -2.95000 0.00007 0.00020 -0.00007 0.00013 -2.94987 D116 -2.32126 0.00003 0.00019 -0.00088 -0.00069 -2.32195 D117 1.15966 0.00006 0.00040 -0.00055 -0.00016 1.15951 D118 -1.24325 -0.00001 -0.00054 -0.00089 -0.00143 -1.24468 D119 0.87101 -0.00005 -0.00063 -0.00078 -0.00142 0.86959 D120 2.95429 0.00001 -0.00042 -0.00031 -0.00073 2.95357 D121 0.88831 -0.00002 -0.00075 -0.00125 -0.00200 0.88631 D122 3.00256 -0.00007 -0.00084 -0.00114 -0.00198 3.00058 D123 -1.19733 -0.00001 -0.00062 -0.00067 -0.00129 -1.19863 D124 2.99530 -0.00001 -0.00075 -0.00101 -0.00176 2.99354 D125 -1.17363 -0.00006 -0.00084 -0.00091 -0.00175 -1.17538 D126 0.90966 0.00000 -0.00062 -0.00044 -0.00106 0.90860 D127 0.93079 0.00001 -0.00022 0.00103 0.00081 0.93160 D128 3.03480 0.00000 -0.00027 0.00096 0.00069 3.03549 D129 -1.17612 0.00000 -0.00025 0.00092 0.00067 -1.17544 D130 -0.98235 0.00002 -0.00016 0.00149 0.00133 -0.98102 D131 1.12165 0.00001 -0.00021 0.00143 0.00121 1.12287 D132 -3.08926 0.00001 -0.00019 0.00139 0.00120 -3.08806 D133 -3.12443 0.00000 -0.00032 0.00142 0.00110 -3.12333 D134 -1.02042 -0.00001 -0.00037 0.00135 0.00098 -1.01944 D135 1.05185 -0.00001 -0.00035 0.00131 0.00096 1.05281 D136 -2.92997 -0.00002 0.00033 -0.00061 -0.00027 -2.93025 D137 1.28152 0.00000 0.00037 -0.00042 -0.00005 1.28147 D138 -0.81761 0.00000 0.00038 -0.00043 -0.00004 -0.81765 D139 -1.08950 0.00000 0.00062 -0.00067 -0.00004 -1.08954 D140 3.12199 0.00002 0.00066 -0.00048 0.00018 3.12218 D141 1.02287 0.00002 0.00068 -0.00049 0.00019 1.02305 D142 1.09202 -0.00001 0.00059 -0.00080 -0.00021 1.09181 D143 -0.97968 0.00001 0.00063 -0.00061 0.00002 -0.97966 D144 -3.07880 0.00001 0.00064 -0.00062 0.00002 -3.07878 D145 1.27012 0.00008 0.00083 0.00366 0.00449 1.27461 D146 -0.74904 0.00006 0.00070 0.00333 0.00403 -0.74501 D147 -2.89183 0.00006 0.00074 0.00310 0.00384 -2.88800 D148 -2.99090 0.00002 0.00085 0.00301 0.00386 -2.98704 D149 1.27313 -0.00001 0.00073 0.00267 0.00340 1.27653 D150 -0.86967 0.00000 0.00076 0.00244 0.00320 -0.86646 D151 -0.98706 0.00001 0.00081 0.00340 0.00422 -0.98284 D152 -3.00622 -0.00001 0.00068 0.00307 0.00375 -3.00246 D153 1.13417 -0.00001 0.00072 0.00284 0.00356 1.13773 D154 -2.58685 -0.00003 0.00047 -0.00104 -0.00057 -2.58743 D155 0.14395 -0.00005 0.00023 -0.00135 -0.00112 0.14283 D156 0.34033 -0.00002 0.00031 -0.00061 -0.00029 0.34004 D157 3.07113 -0.00004 0.00008 -0.00092 -0.00084 3.07029 D158 2.61593 -0.00002 0.00056 0.00120 0.00176 2.61769 D159 -1.58205 -0.00001 0.00051 0.00131 0.00181 -1.58024 D160 0.50220 0.00001 0.00057 0.00173 0.00229 0.50449 D161 -0.16741 -0.00001 0.00078 0.00140 0.00218 -0.16523 D162 1.91780 0.00000 0.00072 0.00150 0.00223 1.92003 D163 -2.28114 0.00001 0.00079 0.00192 0.00271 -2.27843 D164 2.18268 -0.00003 -0.00091 -0.00210 -0.00301 2.17967 D165 -1.99334 -0.00001 -0.00097 -0.00178 -0.00275 -1.99610 D166 0.07828 -0.00005 -0.00094 -0.00212 -0.00306 0.07522 D167 0.06494 -0.00001 -0.00089 -0.00170 -0.00259 0.06235 D168 2.17211 0.00001 -0.00095 -0.00138 -0.00233 2.16977 D169 -2.03946 -0.00003 -0.00093 -0.00171 -0.00264 -2.04210 D170 -2.03376 -0.00001 -0.00090 -0.00177 -0.00267 -2.03642 D171 0.07341 0.00000 -0.00096 -0.00145 -0.00241 0.07100 D172 2.14503 -0.00003 -0.00093 -0.00178 -0.00272 2.14231 D173 -0.60452 0.00006 0.00100 0.00175 0.00274 -0.60178 D174 1.52752 0.00007 0.00081 0.00141 0.00222 1.52974 D175 -2.66663 0.00004 0.00076 0.00148 0.00224 -2.66438 D176 -2.70566 0.00003 0.00096 0.00179 0.00275 -2.70291 D177 -0.57362 0.00004 0.00077 0.00146 0.00223 -0.57140 D178 1.51542 0.00001 0.00072 0.00153 0.00225 1.51766 D179 1.48218 0.00003 0.00106 0.00175 0.00281 1.48499 D180 -2.66897 0.00004 0.00087 0.00141 0.00228 -2.66668 D181 -0.57993 0.00001 0.00082 0.00148 0.00230 -0.57762 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.010799 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-2.989796D-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 -0.874103 0.142383 -0.636349 2 6 0 -2.407835 0.171708 -0.341753 3 6 0 -2.975510 1.564991 -0.679247 4 6 0 -2.355258 2.711544 0.149544 5 6 0 -1.007570 2.329434 0.775898 6 6 0 -0.096485 1.460248 -0.138972 7 1 0 -0.832039 0.205834 -1.732402 8 6 0 -0.195326 -1.205609 -0.284587 9 16 0 -3.251297 -1.075261 -1.482072 10 6 0 -4.180326 -2.026593 -0.216990 11 1 0 -2.772314 1.731274 -1.743630 12 1 0 -4.062410 1.547580 -0.571008 13 1 0 -3.036693 3.002273 0.955864 14 1 0 -2.246340 3.591959 -0.492219 15 1 0 -1.171338 1.771629 1.698930 16 1 0 -0.461669 3.237181 1.060774 17 6 0 0.297256 2.285034 -1.377845 18 6 0 1.125862 1.129662 0.780022 19 6 0 -3.363135 -2.025456 1.068236 20 16 0 -2.872773 -0.294534 1.410423 21 6 0 3.626073 -0.576458 -0.678134 22 1 0 -5.161267 -1.573519 -0.055043 23 1 0 -4.313400 -3.040616 -0.605860 24 1 0 -2.477630 -2.658784 0.977396 25 1 0 -3.957843 -2.366980 1.920610 26 1 0 -0.591816 2.558500 -1.952263 27 8 0 0.881628 0.673578 1.889864 28 6 0 2.578117 1.544892 0.457492 29 1 0 0.803799 3.214530 -1.098866 30 1 0 -0.183184 -1.352417 0.796499 31 1 0 -0.800801 -2.004850 -0.724822 32 6 0 1.189237 -1.179916 -0.863082 33 6 0 2.353240 -1.272415 -0.206191 34 1 0 1.223467 -0.870198 -1.906821 35 1 0 0.950689 1.722320 -2.048634 36 6 0 2.550415 -1.596982 1.263221 37 1 0 1.612423 -1.598677 1.816936 38 1 0 2.994416 -2.593561 1.373416 39 6 0 3.519340 -0.478767 1.757349 40 1 0 3.106992 0.059369 2.610337 41 1 0 4.487446 -0.889925 2.054856 42 6 0 3.685301 0.441920 0.520923 43 1 0 2.819196 2.274415 1.240874 44 1 0 2.646949 2.074748 -0.491197 45 1 0 4.649132 0.965518 0.526012 46 6 0 3.571035 0.081522 -2.059947 47 1 0 2.738553 0.775204 -2.173835 48 1 0 4.495875 0.637919 -2.245757 49 1 0 3.476712 -0.676464 -2.844829 50 6 0 4.866196 -1.502436 -0.668234 51 1 0 5.780421 -0.913921 -0.803947 52 1 0 4.801439 -2.217308 -1.495028 53 1 0 4.974180 -2.077162 0.252989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4337386 0.1600057 0.1483137 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 2535.4949153610 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 = 2535.4141077223 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= 1.34D-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 -0.000223 0.000040 0.000021 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26480523. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2965. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2645 1686. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2965. Iteration 1 A^-1*A deviation from orthogonality is 4.76D-15 for 2950 1756. Error on total polarization charges = 0.01157 SCF Done: E(RB3LYP) = -1651.88236055 A.U. after 7 cycles NFock= 7 Conv=0.63D-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 0.000025446 -0.000073567 -0.000021614 2 6 0.000041800 0.000185714 0.000037528 3 6 0.000038035 -0.000023262 0.000018115 4 6 0.000021831 0.000038807 -0.000026762 5 6 0.000071429 -0.000048273 -0.000049004 6 6 -0.000038450 -0.000049422 0.000015419 7 1 -0.000027281 -0.000032773 0.000049315 8 6 -0.000013833 0.000010808 0.000044133 9 16 -0.000029529 -0.000042331 -0.000068037 10 6 0.000050970 -0.000009579 0.000024775 11 1 -0.000012027 0.000003508 0.000012772 12 1 -0.000004158 0.000019014 -0.000009505 13 1 0.000008177 -0.000021182 0.000008208 14 1 -0.000016697 -0.000017437 -0.000003284 15 1 -0.000001100 0.000038086 -0.000028767 16 1 -0.000005091 0.000013469 -0.000044408 17 6 0.000023603 -0.000017709 -0.000007311 18 6 -0.000115754 -0.000049387 -0.000129277 19 6 -0.000037317 -0.000021610 0.000015421 20 16 -0.000013534 -0.000118919 0.000035485 21 6 0.000053173 0.000021703 0.000007825 22 1 -0.000014576 -0.000007261 0.000002161 23 1 -0.000011106 -0.000019794 0.000005602 24 1 -0.000032258 -0.000048589 0.000014141 25 1 0.000009396 -0.000001016 0.000005912 26 1 -0.000021271 0.000001884 0.000004295 27 8 0.000031079 0.000022941 -0.000049279 28 6 0.000091304 -0.000010427 0.000031157 29 1 0.000015917 0.000005995 0.000007134 30 1 0.000004408 0.000017033 -0.000015543 31 1 0.000019376 0.000041961 0.000004189 32 6 0.000018283 -0.000009552 -0.000008125 33 6 -0.000078138 -0.000018155 0.000021354 34 1 -0.000017394 0.000003388 0.000006418 35 1 0.000004576 0.000016310 0.000000989 36 6 0.000102447 0.000023930 0.000022372 37 1 0.000013449 0.000030749 -0.000005225 38 1 0.000002941 -0.000009706 0.000019400 39 6 -0.000112685 0.000008693 0.000051649 40 1 -0.000026883 -0.000030782 -0.000013291 41 1 -0.000011710 0.000007125 -0.000013596 42 6 0.000018013 0.000025734 0.000000996 43 1 -0.000001919 0.000003613 0.000021932 44 1 0.000020075 0.000089133 -0.000004759 45 1 -0.000027400 0.000020477 0.000001376 46 6 -0.000020204 0.000003767 -0.000015947 47 1 -0.000025248 -0.000011195 0.000006895 48 1 0.000011268 0.000005653 0.000006723 49 1 -0.000013670 0.000004394 0.000001277 50 6 0.000020491 0.000003335 -0.000006645 51 1 0.000006739 0.000009629 0.000007803 52 1 -0.000008496 -0.000001173 0.000000710 53 1 0.000013500 0.000016247 0.000006896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185714 RMS 0.000036830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156212 RMS 0.000027283 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 6 7 5 8 9 10 11 12 13 DE= -2.31D-06 DEPred=-2.99D-06 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.0454D-01 7.0606D-02 Trust test= 7.72D-01 RLast= 2.35D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 0 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00210 0.00231 0.00266 0.00283 0.00303 Eigenvalues --- 0.00467 0.00556 0.00672 0.00795 0.00925 Eigenvalues --- 0.01136 0.01397 0.01613 0.01929 0.02097 Eigenvalues --- 0.02242 0.02625 0.02843 0.03054 0.03117 Eigenvalues --- 0.03536 0.03619 0.03939 0.04063 0.04075 Eigenvalues --- 0.04214 0.04265 0.04518 0.04586 0.04700 Eigenvalues --- 0.04813 0.04914 0.05051 0.05124 0.05196 Eigenvalues --- 0.05226 0.05240 0.05315 0.05433 0.05491 Eigenvalues --- 0.05546 0.05578 0.05648 0.05688 0.05785 Eigenvalues --- 0.05838 0.05973 0.06061 0.06234 0.06338 Eigenvalues --- 0.06773 0.06877 0.07462 0.07721 0.07998 Eigenvalues --- 0.08121 0.08394 0.08505 0.08531 0.08631 Eigenvalues --- 0.08646 0.08947 0.09311 0.09857 0.09963 Eigenvalues --- 0.10149 0.10311 0.10337 0.10617 0.10908 Eigenvalues --- 0.10959 0.11084 0.11477 0.11967 0.12403 Eigenvalues --- 0.12917 0.13857 0.15453 0.15686 0.15927 Eigenvalues --- 0.15993 0.15997 0.16000 0.16005 0.16015 Eigenvalues --- 0.16025 0.16140 0.16373 0.17332 0.17803 Eigenvalues --- 0.18669 0.19401 0.20133 0.20565 0.20802 Eigenvalues --- 0.21189 0.21389 0.22947 0.23668 0.24397 Eigenvalues --- 0.25150 0.25231 0.25510 0.25598 0.26147 Eigenvalues --- 0.26271 0.26827 0.27106 0.27239 0.27828 Eigenvalues --- 0.28062 0.28490 0.28642 0.28952 0.29322 Eigenvalues --- 0.29641 0.29862 0.30018 0.31001 0.33074 Eigenvalues --- 0.33325 0.33489 0.33597 0.33748 0.33807 Eigenvalues --- 0.33837 0.33954 0.33968 0.33998 0.34047 Eigenvalues --- 0.34052 0.34075 0.34092 0.34109 0.34133 Eigenvalues --- 0.34165 0.34185 0.34214 0.34233 0.34310 Eigenvalues --- 0.34347 0.34355 0.34458 0.34635 0.34704 Eigenvalues --- 0.34823 0.35011 0.35073 0.35328 0.36711 Eigenvalues --- 0.38815 0.54910 0.86811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.16925826D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65750 0.29979 0.04856 -0.02282 0.01696 Iteration 1 RMS(Cart)= 0.00159563 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95184 -0.00002 -0.00004 0.00011 0.00007 2.95191 R2 3.04055 -0.00012 0.00007 -0.00046 -0.00040 3.04015 R3 2.07623 0.00003 0.00002 0.00003 0.00005 2.07628 R4 2.92850 0.00004 0.00009 -0.00003 0.00007 2.92857 R5 2.91373 0.00001 -0.00025 0.00045 0.00020 2.91393 R6 3.56887 0.00004 -0.00035 0.00085 0.00050 3.56937 R7 3.53721 -0.00016 0.00032 -0.00128 -0.00095 3.53625 R8 2.91912 -0.00005 -0.00016 0.00007 -0.00009 2.91902 R9 2.07169 0.00000 0.00005 -0.00010 -0.00004 2.07164 R10 2.06437 0.00001 0.00001 0.00001 0.00002 2.06438 R11 2.89972 -0.00002 -0.00007 0.00006 -0.00001 2.89972 R12 2.06925 -0.00001 0.00001 -0.00001 -0.00001 2.06925 R13 2.06910 0.00001 0.00003 -0.00004 -0.00001 2.06909 R14 2.94127 0.00006 -0.00008 0.00032 0.00024 2.94151 R15 2.06141 0.00004 0.00003 0.00002 0.00005 2.06146 R16 2.07282 -0.00004 0.00002 -0.00011 -0.00009 2.07273 R17 2.90926 0.00000 -0.00009 0.00016 0.00007 2.90934 R18 2.95666 0.00004 0.00001 0.00008 0.00008 2.95675 R19 2.06183 0.00002 0.00002 -0.00001 0.00001 2.06184 R20 2.06939 -0.00002 -0.00004 0.00004 0.00000 2.06939 R21 2.83606 0.00001 0.00005 -0.00006 -0.00001 2.83605 R22 3.46834 -0.00004 -0.00001 0.00002 0.00000 3.46834 R23 2.87810 -0.00001 -0.00003 0.00001 -0.00002 2.87808 R24 2.06469 -0.00001 0.00000 -0.00003 -0.00002 2.06467 R25 2.06765 0.00000 0.00001 -0.00003 -0.00002 2.06763 R26 2.06594 -0.00001 -0.00001 0.00000 -0.00001 2.06593 R27 2.06869 0.00001 0.00003 -0.00003 -0.00001 2.06868 R28 2.06455 -0.00001 0.00004 -0.00010 -0.00006 2.06448 R29 2.31398 0.00004 0.00006 -0.00003 0.00003 2.31401 R30 2.91868 0.00007 0.00001 0.00018 0.00019 2.91887 R31 3.46064 -0.00003 0.00004 -0.00029 -0.00025 3.46039 R32 2.06446 0.00003 0.00002 0.00000 0.00002 2.06448 R33 2.06738 0.00001 -0.00001 0.00002 0.00002 2.06739 R34 2.88280 -0.00003 0.00002 -0.00012 -0.00010 2.88270 R35 2.97495 0.00002 0.00005 -0.00007 -0.00002 2.97493 R36 2.89404 0.00001 0.00000 0.00002 0.00002 2.89407 R37 2.92477 -0.00002 -0.00006 0.00005 -0.00001 2.92476 R38 2.95573 0.00009 0.00006 0.00022 0.00028 2.95602 R39 2.07355 0.00001 0.00004 -0.00004 0.00000 2.07354 R40 2.05754 -0.00008 -0.00003 -0.00009 -0.00012 2.05742 R41 2.53178 0.00003 0.00003 0.00002 0.00005 2.53184 R42 2.05841 0.00000 -0.00002 0.00004 0.00002 2.05842 R43 2.86803 0.00003 -0.00004 0.00027 0.00023 2.86825 R44 2.05835 0.00002 -0.00002 0.00005 0.00004 2.05839 R45 2.07220 -0.00001 0.00002 -0.00006 -0.00004 2.07216 R46 2.94784 -0.00005 -0.00001 -0.00006 -0.00007 2.94777 R47 2.05903 -0.00005 0.00000 -0.00007 -0.00007 2.05896 R48 2.06559 0.00001 0.00000 0.00002 0.00002 2.06561 R49 2.92996 -0.00004 -0.00005 -0.00007 -0.00012 2.92984 R50 2.07281 0.00001 0.00001 0.00000 0.00001 2.07282 R51 2.05901 -0.00002 0.00001 -0.00005 -0.00004 2.05897 R52 2.06960 0.00000 0.00000 -0.00001 -0.00001 2.06959 R53 2.06964 0.00001 0.00001 0.00000 0.00002 2.06966 R54 2.07059 0.00000 0.00000 0.00001 0.00000 2.07059 R55 2.06908 0.00001 0.00002 0.00000 0.00001 2.06909 R56 2.06199 0.00001 0.00002 -0.00003 -0.00001 2.06198 A1 1.98325 -0.00002 -0.00006 -0.00019 -0.00025 1.98300 A2 1.79738 0.00003 0.00026 0.00026 0.00052 1.79790 A3 1.98623 -0.00001 -0.00003 -0.00016 -0.00019 1.98604 A4 1.81582 0.00000 0.00017 -0.00002 0.00015 1.81596 A5 2.01596 -0.00001 -0.00025 -0.00016 -0.00041 2.01555 A6 1.83372 0.00002 0.00003 0.00041 0.00044 1.83417 A7 1.91472 0.00007 0.00014 0.00000 0.00013 1.91485 A8 1.88836 -0.00001 -0.00005 0.00028 0.00023 1.88858 A9 1.99957 -0.00008 -0.00013 -0.00008 -0.00020 1.99937 A10 1.87554 -0.00003 0.00043 -0.00085 -0.00042 1.87512 A11 1.91615 0.00000 -0.00028 0.00047 0.00019 1.91634 A12 1.86483 0.00005 -0.00008 0.00012 0.00004 1.86487 A13 1.98825 -0.00003 -0.00022 0.00018 -0.00004 1.98821 A14 1.85598 -0.00001 0.00016 -0.00024 -0.00008 1.85590 A15 1.90733 0.00002 0.00024 -0.00033 -0.00009 1.90724 A16 1.91125 0.00003 -0.00009 0.00013 0.00005 1.91129 A17 1.93710 -0.00001 0.00002 -0.00006 -0.00004 1.93706 A18 1.85775 0.00001 -0.00010 0.00033 0.00023 1.85798 A19 1.96799 -0.00004 0.00004 -0.00030 -0.00026 1.96773 A20 1.92013 0.00001 -0.00005 0.00010 0.00005 1.92018 A21 1.89895 0.00001 0.00002 -0.00003 -0.00001 1.89894 A22 1.88820 0.00000 -0.00002 0.00014 0.00012 1.88832 A23 1.93063 0.00003 0.00003 0.00002 0.00005 1.93068 A24 1.85461 -0.00001 -0.00003 0.00009 0.00006 1.85467 A25 1.99680 0.00007 0.00008 -0.00003 0.00005 1.99685 A26 1.91864 -0.00003 0.00009 -0.00026 -0.00017 1.91847 A27 1.91456 -0.00001 -0.00003 0.00002 -0.00001 1.91455 A28 1.87516 -0.00002 -0.00004 0.00016 0.00012 1.87528 A29 1.90020 -0.00003 0.00008 -0.00017 -0.00009 1.90011 A30 1.85265 0.00001 -0.00020 0.00031 0.00011 1.85276 A31 1.93499 -0.00004 -0.00017 0.00012 -0.00005 1.93495 A32 1.88984 0.00004 0.00027 -0.00030 -0.00003 1.88981 A33 1.96718 -0.00004 -0.00024 -0.00014 -0.00038 1.96680 A34 1.90026 0.00000 0.00020 -0.00033 -0.00013 1.90012 A35 1.80293 0.00003 0.00014 -0.00004 0.00010 1.80303 A36 1.96714 0.00001 -0.00020 0.00069 0.00049 1.96763 A37 1.92498 -0.00002 0.00014 -0.00030 -0.00016 1.92482 A38 1.87698 -0.00001 0.00013 -0.00011 0.00002 1.87700 A39 1.87727 0.00004 -0.00016 0.00035 0.00018 1.87746 A40 1.88208 -0.00001 0.00001 -0.00018 -0.00018 1.88191 A41 1.95408 0.00000 0.00003 -0.00002 0.00001 1.95409 A42 1.94725 0.00000 -0.00013 0.00025 0.00012 1.94737 A43 1.72351 -0.00005 0.00011 -0.00029 -0.00018 1.72333 A44 1.88565 -0.00002 0.00003 -0.00017 -0.00013 1.88551 A45 1.91950 0.00003 0.00002 0.00003 0.00006 1.91956 A46 1.87231 -0.00002 -0.00002 -0.00001 -0.00003 1.87228 A47 1.93514 0.00000 -0.00005 0.00015 0.00010 1.93524 A48 1.94536 0.00000 0.00008 -0.00018 -0.00010 1.94526 A49 1.90477 0.00000 -0.00007 0.00017 0.00011 1.90487 A50 1.92713 0.00001 0.00021 -0.00030 -0.00009 1.92704 A51 1.94782 0.00000 0.00003 -0.00004 -0.00002 1.94781 A52 1.95100 -0.00002 -0.00010 0.00009 0.00000 1.95100 A53 1.87320 0.00000 -0.00001 0.00000 0.00000 1.87319 A54 1.86778 0.00000 -0.00009 0.00011 0.00002 1.86780 A55 1.89341 0.00001 -0.00006 0.00015 0.00010 1.89351 A56 2.04344 -0.00004 -0.00008 -0.00009 -0.00017 2.04327 A57 2.15932 -0.00003 0.00004 -0.00005 -0.00001 2.15931 A58 2.06798 0.00007 -0.00007 0.00016 0.00008 2.06806 A59 1.87765 0.00001 -0.00018 0.00001 -0.00017 1.87748 A60 1.94369 -0.00002 0.00008 -0.00013 -0.00005 1.94364 A61 1.94504 0.00000 0.00010 -0.00009 0.00001 1.94505 A62 1.92458 0.00001 -0.00009 0.00024 0.00015 1.92472 A63 1.87030 -0.00003 0.00008 -0.00017 -0.00009 1.87020 A64 1.90121 0.00002 0.00001 0.00015 0.00016 1.90137 A65 1.69817 -0.00003 -0.00026 -0.00017 -0.00043 1.69774 A66 1.66180 -0.00002 0.00000 -0.00002 -0.00002 1.66178 A67 2.03215 -0.00001 0.00014 -0.00019 -0.00005 2.03210 A68 1.97536 0.00002 -0.00009 -0.00002 -0.00011 1.97525 A69 1.99397 0.00006 0.00014 0.00015 0.00029 1.99426 A70 1.93051 -0.00002 -0.00009 0.00005 -0.00004 1.93047 A71 1.86671 -0.00002 -0.00010 0.00004 -0.00005 1.86666 A72 2.05730 0.00001 0.00014 0.00004 0.00019 2.05749 A73 1.80929 0.00005 0.00004 0.00008 0.00012 1.80941 A74 1.95220 -0.00005 -0.00011 0.00001 -0.00010 1.95210 A75 1.85913 -0.00003 0.00006 -0.00012 -0.00005 1.85908 A76 1.91108 0.00003 -0.00001 -0.00007 -0.00008 1.91100 A77 1.85941 -0.00001 -0.00015 0.00006 -0.00009 1.85933 A78 2.22857 0.00002 0.00004 0.00015 0.00019 2.22876 A79 1.98582 0.00000 -0.00010 0.00008 -0.00001 1.98581 A80 2.05121 -0.00002 0.00004 -0.00020 -0.00016 2.05104 A81 2.14328 -0.00004 -0.00006 -0.00014 -0.00021 2.14308 A82 1.86365 0.00000 -0.00001 0.00002 0.00001 1.86367 A83 2.21723 0.00004 0.00010 0.00013 0.00023 2.21746 A84 1.96128 0.00003 0.00006 0.00029 0.00035 1.96163 A85 1.92224 -0.00002 -0.00008 -0.00012 -0.00020 1.92204 A86 1.80707 0.00000 0.00004 0.00001 0.00005 1.80712 A87 1.87149 0.00001 0.00001 -0.00002 -0.00001 1.87148 A88 1.95517 0.00000 0.00010 -0.00009 0.00002 1.95518 A89 1.94781 -0.00002 -0.00014 -0.00007 -0.00022 1.94759 A90 1.94653 -0.00002 0.00002 -0.00006 -0.00005 1.94648 A91 1.94626 0.00002 -0.00005 0.00011 0.00006 1.94632 A92 1.81270 0.00000 -0.00005 -0.00009 -0.00015 1.81255 A93 1.88376 0.00001 -0.00006 0.00017 0.00011 1.88387 A94 1.95144 -0.00002 -0.00001 -0.00006 -0.00007 1.95137 A95 1.92368 0.00002 0.00016 -0.00007 0.00009 1.92377 A96 1.98084 0.00000 0.00032 -0.00014 0.00018 1.98102 A97 1.79182 -0.00001 -0.00026 -0.00001 -0.00027 1.79155 A98 1.92345 0.00000 0.00000 -0.00009 -0.00009 1.92335 A99 1.95553 0.00000 -0.00001 0.00015 0.00013 1.95566 A100 1.86040 0.00003 0.00003 0.00017 0.00020 1.86060 A101 1.95391 -0.00003 -0.00008 -0.00009 -0.00017 1.95375 A102 1.97719 0.00003 0.00002 0.00010 0.00012 1.97731 A103 1.91879 0.00000 0.00004 -0.00004 0.00000 1.91878 A104 1.93089 -0.00002 0.00000 -0.00008 -0.00008 1.93082 A105 1.87971 -0.00002 -0.00001 -0.00004 -0.00005 1.87966 A106 1.87540 -0.00001 -0.00004 0.00004 0.00000 1.87540 A107 1.87837 0.00000 -0.00002 0.00002 0.00000 1.87837 A108 1.92454 0.00000 -0.00001 -0.00001 -0.00002 1.92451 A109 1.91602 0.00001 0.00011 -0.00012 -0.00001 1.91600 A110 1.98212 -0.00002 -0.00008 0.00010 0.00002 1.98214 A111 1.88231 0.00000 0.00002 -0.00002 0.00000 1.88231 A112 1.88063 0.00001 -0.00001 0.00000 -0.00001 1.88062 A113 1.87495 0.00001 -0.00002 0.00005 0.00003 1.87498 D1 0.75235 0.00001 -0.00030 0.00116 0.00086 0.75321 D2 2.79350 0.00001 0.00027 0.00029 0.00056 2.79406 D3 -1.41175 0.00002 0.00005 0.00059 0.00065 -1.41110 D4 -1.20026 0.00000 -0.00061 0.00112 0.00050 -1.19976 D5 0.84089 0.00000 -0.00005 0.00025 0.00020 0.84110 D6 2.91883 0.00001 -0.00026 0.00055 0.00029 2.91912 D7 3.10800 -0.00004 -0.00078 0.00055 -0.00023 3.10777 D8 -1.13403 -0.00004 -0.00022 -0.00031 -0.00053 -1.13456 D9 0.94391 -0.00003 -0.00043 -0.00001 -0.00045 0.94346 D10 0.20066 -0.00002 0.00058 -0.00142 -0.00084 0.19981 D11 -1.88288 -0.00001 0.00027 -0.00091 -0.00064 -1.88351 D12 2.21201 -0.00003 0.00050 -0.00148 -0.00098 2.21103 D13 2.14205 0.00001 0.00095 -0.00122 -0.00026 2.14178 D14 0.05851 0.00001 0.00065 -0.00070 -0.00006 0.05846 D15 -2.12978 0.00000 0.00087 -0.00127 -0.00040 -2.13018 D16 -2.14115 0.00003 0.00097 -0.00081 0.00016 -2.14098 D17 2.05850 0.00004 0.00066 -0.00029 0.00037 2.05887 D18 -0.12979 0.00002 0.00089 -0.00086 0.00003 -0.12976 D19 -1.19696 0.00004 -0.00052 0.00147 0.00095 -1.19600 D20 0.85113 0.00001 -0.00036 0.00103 0.00066 0.85180 D21 2.95066 0.00003 -0.00053 0.00145 0.00092 2.95158 D22 1.14350 -0.00002 -0.00093 0.00084 -0.00009 1.14341 D23 -3.09160 -0.00005 -0.00076 0.00039 -0.00037 -3.09197 D24 -0.99207 -0.00003 -0.00094 0.00082 -0.00012 -0.99219 D25 3.13319 -0.00001 -0.00083 0.00100 0.00017 3.13336 D26 -1.10190 -0.00004 -0.00067 0.00055 -0.00012 -1.10202 D27 0.99762 -0.00002 -0.00085 0.00098 0.00014 0.99776 D28 -1.06650 -0.00001 -0.00035 0.00047 0.00011 -1.06639 D29 1.04028 0.00000 -0.00049 0.00057 0.00009 1.04037 D30 3.03906 0.00001 -0.00041 0.00067 0.00027 3.03933 D31 -3.11568 -0.00001 -0.00061 0.00062 0.00001 -3.11567 D32 -1.00890 -0.00001 -0.00075 0.00073 -0.00002 -1.00892 D33 0.98988 0.00001 -0.00066 0.00083 0.00016 0.99004 D34 1.14552 -0.00006 -0.00061 0.00070 0.00009 1.14561 D35 -3.03089 -0.00005 -0.00075 0.00081 0.00006 -3.03082 D36 -1.03211 -0.00004 -0.00067 0.00091 0.00024 -1.03186 D37 2.22285 -0.00007 -0.00139 -0.00090 -0.00229 2.22056 D38 -1.99405 0.00000 -0.00102 -0.00122 -0.00224 -1.99630 D39 0.06155 0.00000 -0.00116 -0.00105 -0.00221 0.05934 D40 -1.74585 0.00004 0.00141 0.00080 0.00221 -1.74365 D41 2.37400 0.00000 0.00154 0.00048 0.00203 2.37603 D42 0.34525 0.00001 0.00122 0.00118 0.00240 0.34765 D43 0.34054 -0.00003 0.00067 -0.00185 -0.00118 0.33936 D44 -1.76895 -0.00001 0.00071 -0.00190 -0.00119 -1.77015 D45 2.48913 -0.00002 0.00075 -0.00205 -0.00129 2.48784 D46 -1.73504 -0.00002 0.00067 -0.00175 -0.00108 -1.73612 D47 2.43865 0.00000 0.00071 -0.00180 -0.00109 2.43756 D48 0.41355 0.00000 0.00076 -0.00195 -0.00119 0.41236 D49 2.50217 -0.00003 0.00084 -0.00220 -0.00136 2.50081 D50 0.39268 -0.00002 0.00088 -0.00225 -0.00138 0.39130 D51 -1.63242 -0.00002 0.00093 -0.00240 -0.00148 -1.63390 D52 0.67673 0.00001 -0.00041 0.00153 0.00112 0.67785 D53 -1.43462 0.00000 -0.00048 0.00154 0.00106 -1.43356 D54 2.81767 0.00002 -0.00027 0.00130 0.00103 2.81870 D55 2.80435 0.00000 -0.00046 0.00156 0.00110 2.80545 D56 0.69300 0.00000 -0.00053 0.00157 0.00104 0.69404 D57 -1.33790 0.00001 -0.00032 0.00133 0.00101 -1.33689 D58 -1.45412 0.00001 -0.00049 0.00177 0.00127 -1.45284 D59 2.71772 0.00000 -0.00056 0.00177 0.00121 2.71893 D60 0.68683 0.00002 -0.00035 0.00154 0.00118 0.68801 D61 -0.95154 -0.00002 -0.00019 -0.00003 -0.00022 -0.95177 D62 1.12573 0.00000 0.00016 -0.00053 -0.00037 1.12536 D63 -3.06298 0.00003 0.00010 0.00009 0.00019 -3.06280 D64 1.18366 -0.00002 -0.00005 -0.00027 -0.00032 1.18333 D65 -3.02226 0.00000 0.00030 -0.00076 -0.00047 -3.02273 D66 -0.92778 0.00003 0.00023 -0.00015 0.00009 -0.92770 D67 -3.10026 -0.00003 -0.00027 0.00009 -0.00018 -3.10044 D68 -1.02299 -0.00001 0.00008 -0.00040 -0.00032 -1.02331 D69 1.07149 0.00002 0.00002 0.00021 0.00023 1.07172 D70 1.02756 -0.00001 -0.00026 -0.00094 -0.00120 1.02636 D71 3.10949 -0.00001 -0.00011 -0.00117 -0.00128 3.10822 D72 -1.04962 -0.00001 -0.00023 -0.00094 -0.00117 -1.05079 D73 -1.07772 0.00001 -0.00033 -0.00072 -0.00105 -1.07877 D74 1.00421 0.00002 -0.00018 -0.00095 -0.00113 1.00309 D75 3.12828 0.00002 -0.00030 -0.00072 -0.00102 3.12727 D76 -3.06731 -0.00003 -0.00051 -0.00086 -0.00136 -3.06867 D77 -0.98538 -0.00002 -0.00035 -0.00109 -0.00144 -0.98682 D78 1.13869 -0.00002 -0.00048 -0.00085 -0.00133 1.13736 D79 -1.20074 0.00002 -0.00036 0.00108 0.00072 -1.20001 D80 2.11273 0.00004 0.00042 0.00096 0.00137 2.11410 D81 0.88872 -0.00002 -0.00060 0.00114 0.00054 0.88926 D82 -2.08100 -0.00001 0.00018 0.00101 0.00119 -2.07981 D83 2.93675 0.00000 -0.00038 0.00105 0.00068 2.93743 D84 -0.03297 0.00001 0.00040 0.00093 0.00132 -0.03165 D85 2.07947 -0.00001 0.00012 -0.00016 -0.00004 2.07943 D86 -0.85471 0.00000 0.00021 -0.00028 -0.00007 -0.85478 D87 -0.03799 -0.00001 0.00004 -0.00001 0.00003 -0.03796 D88 -2.97217 -0.00001 0.00013 -0.00013 0.00000 -2.97217 D89 -2.14922 0.00001 0.00010 0.00006 0.00016 -2.14906 D90 1.19979 0.00001 0.00019 -0.00006 0.00013 1.19992 D91 -0.55893 -0.00001 0.00063 0.00058 0.00122 -0.55772 D92 1.55540 0.00000 0.00061 0.00068 0.00129 1.55669 D93 -2.65824 0.00000 0.00053 0.00090 0.00143 -2.65681 D94 0.86171 0.00004 0.00014 0.00032 0.00046 0.86217 D95 -1.24915 0.00003 0.00032 0.00010 0.00042 -1.24873 D96 2.90709 0.00002 0.00018 0.00007 0.00025 2.90733 D97 -1.24287 0.00002 0.00011 0.00030 0.00042 -1.24246 D98 2.92945 0.00001 0.00029 0.00008 0.00038 2.92982 D99 0.80250 -0.00001 0.00016 0.00005 0.00020 0.80270 D100 2.91458 0.00001 0.00018 0.00011 0.00028 2.91486 D101 0.80372 0.00000 0.00036 -0.00012 0.00024 0.80396 D102 -1.32323 -0.00001 0.00022 -0.00015 0.00007 -1.32316 D103 -2.25777 -0.00002 0.00016 -0.00002 0.00014 -2.25763 D104 1.97703 -0.00003 -0.00002 0.00004 0.00002 1.97705 D105 -0.01962 -0.00002 0.00018 -0.00008 0.00010 -0.01953 D106 1.05796 0.00000 0.00095 -0.00013 0.00082 1.05878 D107 -0.99043 -0.00001 0.00076 -0.00007 0.00070 -0.98974 D108 -2.98708 0.00000 0.00096 -0.00019 0.00078 -2.98631 D109 -0.74537 -0.00003 -0.00084 -0.00104 -0.00188 -0.74724 D110 1.37746 -0.00003 -0.00091 -0.00105 -0.00196 1.37550 D111 -2.83883 -0.00002 -0.00090 -0.00084 -0.00174 -2.84057 D112 1.95305 0.00002 0.00022 0.00025 0.00047 1.95351 D113 -0.84868 0.00001 0.00011 0.00019 0.00030 -0.84838 D114 -0.14814 -0.00004 -0.00001 0.00016 0.00015 -0.14799 D115 -2.94987 -0.00004 -0.00011 0.00010 -0.00001 -2.94988 D116 -2.32195 -0.00001 0.00009 0.00028 0.00037 -2.32157 D117 1.15951 -0.00002 -0.00002 0.00023 0.00021 1.15972 D118 -1.24468 0.00003 0.00046 0.00017 0.00063 -1.24405 D119 0.86959 0.00003 0.00044 0.00027 0.00071 0.87030 D120 2.95357 -0.00001 0.00021 0.00012 0.00032 2.95389 D121 0.88631 0.00003 0.00068 -0.00001 0.00067 0.88699 D122 3.00058 0.00003 0.00066 0.00009 0.00075 3.00133 D123 -1.19863 -0.00001 0.00043 -0.00006 0.00037 -1.19826 D124 2.99354 0.00002 0.00058 0.00019 0.00078 2.99432 D125 -1.17538 0.00002 0.00056 0.00029 0.00086 -1.17452 D126 0.90860 -0.00002 0.00033 0.00014 0.00047 0.90907 D127 0.93160 0.00000 -0.00022 -0.00027 -0.00050 0.93110 D128 3.03549 0.00000 -0.00019 -0.00029 -0.00048 3.03500 D129 -1.17544 0.00000 -0.00019 -0.00034 -0.00053 -1.17597 D130 -0.98102 -0.00001 -0.00042 -0.00023 -0.00064 -0.98166 D131 1.12287 -0.00001 -0.00038 -0.00024 -0.00062 1.12224 D132 -3.08806 -0.00001 -0.00038 -0.00029 -0.00067 -3.08873 D133 -3.12333 0.00000 -0.00032 -0.00042 -0.00074 -3.12406 D134 -1.01944 0.00000 -0.00029 -0.00043 -0.00072 -1.02016 D135 1.05281 0.00000 -0.00028 -0.00048 -0.00077 1.05205 D136 -2.93025 0.00000 0.00019 -0.00036 -0.00017 -2.93042 D137 1.28147 0.00000 0.00011 -0.00025 -0.00015 1.28132 D138 -0.81765 0.00000 0.00011 -0.00030 -0.00019 -0.81784 D139 -1.08954 -0.00002 0.00009 -0.00037 -0.00028 -1.08982 D140 3.12218 -0.00002 0.00001 -0.00027 -0.00025 3.12192 D141 1.02305 -0.00003 0.00001 -0.00031 -0.00029 1.02276 D142 1.09181 0.00002 0.00014 -0.00012 0.00002 1.09183 D143 -0.97966 0.00002 0.00006 -0.00002 0.00004 -0.97962 D144 -3.07878 0.00002 0.00006 -0.00006 0.00000 -3.07878 D145 1.27461 -0.00007 -0.00123 -0.00057 -0.00180 1.27281 D146 -0.74501 -0.00007 -0.00109 -0.00057 -0.00166 -0.74667 D147 -2.88800 -0.00005 -0.00101 -0.00066 -0.00167 -2.88967 D148 -2.98704 -0.00002 -0.00105 -0.00053 -0.00158 -2.98862 D149 1.27653 -0.00002 -0.00091 -0.00053 -0.00144 1.27509 D150 -0.86646 0.00000 -0.00083 -0.00062 -0.00145 -0.86791 D151 -0.98284 -0.00003 -0.00119 -0.00055 -0.00175 -0.98459 D152 -3.00246 -0.00003 -0.00106 -0.00055 -0.00161 -3.00407 D153 1.13773 -0.00001 -0.00098 -0.00064 -0.00162 1.13612 D154 -2.58743 0.00001 0.00023 -0.00016 0.00007 -2.58736 D155 0.14283 0.00000 0.00032 -0.00013 0.00020 0.14303 D156 0.34004 0.00001 0.00012 0.00000 0.00012 0.34015 D157 3.07029 0.00001 0.00021 0.00003 0.00024 3.07053 D158 2.61769 -0.00001 -0.00047 -0.00042 -0.00089 2.61680 D159 -1.58024 0.00000 -0.00047 -0.00034 -0.00081 -1.58104 D160 0.50449 -0.00003 -0.00065 -0.00048 -0.00113 0.50336 D161 -0.16523 0.00000 -0.00053 -0.00041 -0.00095 -0.16618 D162 1.92003 0.00002 -0.00053 -0.00033 -0.00086 1.91916 D163 -2.27843 -0.00001 -0.00072 -0.00047 -0.00118 -2.27962 D164 2.17967 0.00002 0.00086 0.00042 0.00128 2.18095 D165 -1.99610 0.00002 0.00076 0.00067 0.00143 -1.99466 D166 0.07522 0.00005 0.00089 0.00059 0.00148 0.07670 D167 0.06235 -0.00002 0.00071 0.00011 0.00082 0.06317 D168 2.16977 -0.00001 0.00061 0.00036 0.00097 2.17074 D169 -2.04210 0.00001 0.00074 0.00028 0.00102 -2.04108 D170 -2.03642 -0.00001 0.00072 0.00025 0.00097 -2.03545 D171 0.07100 -0.00001 0.00062 0.00050 0.00112 0.07212 D172 2.14231 0.00002 0.00075 0.00042 0.00117 2.14348 D173 -0.60178 -0.00005 -0.00081 -0.00052 -0.00133 -0.60311 D174 1.52974 -0.00005 -0.00060 -0.00061 -0.00122 1.52852 D175 -2.66438 -0.00003 -0.00062 -0.00036 -0.00098 -2.66537 D176 -2.70291 -0.00001 -0.00079 -0.00035 -0.00115 -2.70406 D177 -0.57140 -0.00001 -0.00058 -0.00045 -0.00103 -0.57243 D178 1.51766 0.00001 -0.00060 -0.00020 -0.00080 1.51686 D179 1.48499 -0.00002 -0.00082 -0.00047 -0.00130 1.48369 D180 -2.66668 -0.00002 -0.00061 -0.00057 -0.00118 -2.66787 D181 -0.57762 0.00000 -0.00063 -0.00032 -0.00095 -0.57857 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.010199 0.001800 NO RMS Displacement 0.001596 0.001200 NO Predicted change in Energy=-1.357407D-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 -0.874598 0.143104 -0.637114 2 6 0 -2.408187 0.172037 -0.341521 3 6 0 -2.976523 1.565429 -0.677926 4 6 0 -2.355908 2.711668 0.150936 5 6 0 -1.008459 2.328639 0.777238 6 6 0 -0.097119 1.460282 -0.138381 7 1 0 -0.832658 0.207627 -1.733137 8 6 0 -0.195569 -1.204983 -0.286051 9 16 0 -3.252736 -1.074191 -1.482282 10 6 0 -4.177459 -2.028829 -0.216532 11 1 0 -2.774139 1.732200 -1.742363 12 1 0 -4.063324 1.547632 -0.568670 13 1 0 -3.037267 3.002690 0.957209 14 1 0 -2.246472 3.592016 -0.490821 15 1 0 -1.172765 1.769862 1.699621 16 1 0 -0.462491 3.235946 1.063204 17 6 0 0.296604 2.286396 -1.376421 18 6 0 1.124852 1.128180 0.780641 19 6 0 -3.357840 -2.027150 1.067135 20 16 0 -2.871473 -0.295422 1.410230 21 6 0 3.625710 -0.575058 -0.678740 22 1 0 -5.159111 -1.578124 -0.052378 23 1 0 -4.308839 -3.042776 -0.606147 24 1 0 -2.470907 -2.658133 0.973803 25 1 0 -3.950109 -2.371043 1.920265 26 1 0 -0.592425 2.559360 -1.951135 27 8 0 0.879920 0.670210 1.889570 28 6 0 2.577213 1.544766 0.459861 29 1 0 0.801976 3.216215 -1.096411 30 1 0 -0.183741 -1.352341 0.794967 31 1 0 -0.800889 -2.004112 -0.726700 32 6 0 1.189160 -1.178852 -0.864120 33 6 0 2.353124 -1.271577 -0.207134 34 1 0 1.223655 -0.868596 -1.907700 35 1 0 0.950974 1.724829 -2.047203 36 6 0 2.550546 -1.597144 1.262147 37 1 0 1.612894 -1.598628 1.816475 38 1 0 2.993997 -2.594047 1.371415 39 6 0 3.520611 -0.480117 1.756601 40 1 0 3.109560 0.056999 2.610811 41 1 0 4.488965 -0.892083 2.052213 42 6 0 3.685110 0.442183 0.521263 43 1 0 2.817646 2.272666 1.244946 44 1 0 2.646249 2.076780 -0.487532 45 1 0 4.648785 0.966079 0.526334 46 6 0 3.570301 0.083832 -2.060118 47 1 0 2.737409 0.777036 -2.173696 48 1 0 4.494778 0.640965 -2.245502 49 1 0 3.476567 -0.673750 -2.845472 50 6 0 4.865865 -1.500999 -0.669848 51 1 0 5.780019 -0.912337 -0.805415 52 1 0 4.800889 -2.215277 -1.497148 53 1 0 4.974161 -2.076362 0.250938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4337471 0.1600486 0.1483489 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 2535.6597149809 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 = 2535.5788914965 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= 1.34D-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 -0.000379 -0.000074 -0.000119 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26534028. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 6.52D-15 for 2952 2145. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2060 892. Error on total polarization charges = 0.01157 SCF Done: E(RB3LYP) = -1651.88236206 A.U. after 7 cycles NFock= 7 Conv=0.74D-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 0.000028790 -0.000015856 -0.000047228 2 6 0.000026146 0.000034057 0.000039056 3 6 0.000003500 0.000012671 -0.000011836 4 6 -0.000022436 0.000025357 -0.000004446 5 6 0.000049528 -0.000033737 -0.000026051 6 6 0.000006193 -0.000045731 0.000029544 7 1 -0.000027691 0.000000166 0.000012271 8 6 -0.000027041 -0.000003661 -0.000010862 9 16 -0.000025846 -0.000022611 -0.000015731 10 6 -0.000004216 -0.000013521 0.000008993 11 1 0.000000816 -0.000013446 0.000009063 12 1 -0.000018842 0.000000172 -0.000012500 13 1 0.000002869 -0.000014358 0.000015949 14 1 -0.000009728 -0.000009343 0.000009783 15 1 -0.000014641 0.000017520 0.000006099 16 1 0.000002767 0.000020849 -0.000015377 17 6 0.000021936 0.000039341 0.000005603 18 6 -0.000033105 -0.000037843 -0.000021122 19 6 0.000007585 0.000010227 -0.000036787 20 16 0.000003490 -0.000052809 0.000003981 21 6 0.000048843 0.000015536 -0.000003288 22 1 -0.000011692 -0.000006550 0.000001535 23 1 -0.000004994 -0.000018478 -0.000010419 24 1 0.000002438 -0.000020793 0.000003049 25 1 -0.000009638 -0.000002185 -0.000002268 26 1 -0.000016410 0.000000251 0.000004904 27 8 -0.000001344 0.000015583 0.000012401 28 6 0.000017384 0.000018243 -0.000006916 29 1 -0.000001095 0.000005839 0.000017329 30 1 -0.000013750 0.000010231 0.000003155 31 1 -0.000005993 0.000006488 0.000010535 32 6 0.000024688 -0.000013401 -0.000016636 33 6 -0.000024200 0.000020447 -0.000013589 34 1 -0.000004704 0.000012337 0.000000459 35 1 -0.000010113 0.000003656 -0.000000560 36 6 0.000020210 0.000002131 -0.000010665 37 1 -0.000000020 -0.000010698 -0.000005801 38 1 -0.000012579 -0.000003467 -0.000001681 39 6 0.000008664 -0.000027774 0.000009514 40 1 0.000018361 0.000005656 -0.000004853 41 1 0.000022896 0.000013198 -0.000007449 42 6 -0.000008058 0.000003236 0.000009054 43 1 -0.000001765 0.000011667 0.000011784 44 1 0.000012288 0.000015534 -0.000006744 45 1 0.000003685 0.000007861 0.000012143 46 6 -0.000024796 0.000020908 0.000011071 47 1 0.000001730 0.000002011 0.000014459 48 1 0.000003609 0.000005648 0.000008831 49 1 -0.000004979 0.000003491 0.000005763 50 6 0.000000499 -0.000011580 0.000003863 51 1 0.000002643 0.000010198 0.000008204 52 1 -0.000006139 0.000003098 0.000004849 53 1 0.000004255 0.000004233 -0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052809 RMS 0.000016950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034699 RMS 0.000009796 Search for a local minimum. Step number 14 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 5 8 9 10 11 12 13 14 DE= -1.51D-06 DEPred=-1.36D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 5.0454D-01 3.8840D-02 Trust test= 1.11D+00 RLast= 1.29D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 0 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00220 0.00236 0.00273 0.00284 0.00294 Eigenvalues --- 0.00438 0.00575 0.00671 0.00792 0.00926 Eigenvalues --- 0.01129 0.01405 0.01630 0.01923 0.02061 Eigenvalues --- 0.02232 0.02614 0.02837 0.03039 0.03184 Eigenvalues --- 0.03534 0.03634 0.03910 0.04022 0.04115 Eigenvalues --- 0.04220 0.04282 0.04503 0.04636 0.04669 Eigenvalues --- 0.04810 0.04908 0.05040 0.05153 0.05196 Eigenvalues --- 0.05232 0.05280 0.05359 0.05431 0.05498 Eigenvalues --- 0.05545 0.05578 0.05643 0.05688 0.05791 Eigenvalues --- 0.05837 0.05912 0.06072 0.06214 0.06333 Eigenvalues --- 0.06817 0.06881 0.07492 0.07767 0.08092 Eigenvalues --- 0.08181 0.08392 0.08492 0.08531 0.08621 Eigenvalues --- 0.08645 0.08957 0.09333 0.09937 0.10071 Eigenvalues --- 0.10165 0.10320 0.10369 0.10588 0.10909 Eigenvalues --- 0.10960 0.11171 0.11599 0.11982 0.12442 Eigenvalues --- 0.12938 0.14175 0.15479 0.15685 0.15929 Eigenvalues --- 0.15980 0.15998 0.16000 0.16003 0.16007 Eigenvalues --- 0.16037 0.16134 0.16358 0.16986 0.17721 Eigenvalues --- 0.18673 0.19437 0.19866 0.20480 0.20829 Eigenvalues --- 0.21057 0.21258 0.23154 0.23694 0.24378 Eigenvalues --- 0.25028 0.25343 0.25491 0.25975 0.26142 Eigenvalues --- 0.26420 0.26805 0.27216 0.27249 0.27834 Eigenvalues --- 0.28056 0.28472 0.28678 0.28961 0.29434 Eigenvalues --- 0.29752 0.29966 0.30146 0.31227 0.33091 Eigenvalues --- 0.33305 0.33449 0.33653 0.33751 0.33789 Eigenvalues --- 0.33819 0.33956 0.33965 0.33998 0.34048 Eigenvalues --- 0.34071 0.34074 0.34098 0.34109 0.34125 Eigenvalues --- 0.34162 0.34168 0.34224 0.34227 0.34315 Eigenvalues --- 0.34343 0.34364 0.34466 0.34651 0.34730 Eigenvalues --- 0.34923 0.35027 0.35065 0.35352 0.36942 Eigenvalues --- 0.37886 0.54882 0.86812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.55188647D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92446 0.02821 -0.00677 0.03271 0.02139 Iteration 1 RMS(Cart)= 0.00049361 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95191 0.00000 0.00000 0.00000 0.00000 2.95191 R2 3.04015 0.00003 0.00003 0.00002 0.00005 3.04020 R3 2.07628 0.00000 0.00001 0.00000 0.00001 2.07629 R4 2.92857 0.00003 0.00003 0.00007 0.00010 2.92867 R5 2.91393 -0.00001 -0.00010 0.00011 0.00000 2.91393 R6 3.56937 0.00002 -0.00018 0.00028 0.00010 3.56948 R7 3.53625 -0.00003 0.00025 -0.00034 -0.00010 3.53616 R8 2.91902 0.00001 -0.00002 0.00008 0.00006 2.91908 R9 2.07164 0.00001 0.00002 -0.00001 0.00001 2.07165 R10 2.06438 0.00000 0.00000 -0.00001 -0.00001 2.06437 R11 2.89972 -0.00003 -0.00004 -0.00008 -0.00012 2.89960 R12 2.06925 -0.00001 0.00000 -0.00002 -0.00002 2.06922 R13 2.06909 0.00001 0.00001 0.00001 0.00002 2.06911 R14 2.94151 0.00001 -0.00003 0.00008 0.00005 2.94156 R15 2.06146 0.00001 0.00002 0.00003 0.00005 2.06151 R16 2.07273 -0.00001 -0.00001 -0.00004 -0.00004 2.07269 R17 2.90934 -0.00003 -0.00006 -0.00004 -0.00009 2.90924 R18 2.95675 -0.00002 0.00003 -0.00009 -0.00006 2.95669 R19 2.06184 0.00001 0.00000 0.00003 0.00002 2.06187 R20 2.06939 -0.00001 -0.00001 -0.00002 -0.00003 2.06937 R21 2.83605 -0.00002 0.00003 -0.00008 -0.00005 2.83600 R22 3.46834 0.00001 -0.00005 0.00003 -0.00002 3.46831 R23 2.87808 0.00000 -0.00002 0.00000 -0.00002 2.87806 R24 2.06467 -0.00001 0.00000 -0.00002 -0.00002 2.06465 R25 2.06763 0.00001 0.00001 0.00001 0.00002 2.06765 R26 2.06593 -0.00001 -0.00001 -0.00003 -0.00004 2.06589 R27 2.06868 0.00001 0.00001 0.00003 0.00004 2.06872 R28 2.06448 0.00001 0.00001 0.00000 0.00001 2.06449 R29 2.31401 0.00001 0.00001 -0.00001 0.00001 2.31402 R30 2.91887 -0.00003 0.00000 -0.00006 -0.00006 2.91881 R31 3.46039 0.00001 0.00004 0.00000 0.00005 3.46044 R32 2.06448 -0.00001 0.00000 -0.00001 -0.00001 2.06447 R33 2.06739 0.00000 0.00000 0.00001 0.00001 2.06740 R34 2.88270 0.00002 -0.00001 0.00003 0.00002 2.88272 R35 2.97493 0.00000 -0.00002 0.00005 0.00004 2.97497 R36 2.89407 -0.00001 -0.00002 -0.00001 -0.00003 2.89404 R37 2.92476 0.00000 0.00001 -0.00001 0.00000 2.92476 R38 2.95602 -0.00003 -0.00005 0.00001 -0.00003 2.95598 R39 2.07354 0.00001 0.00001 0.00001 0.00002 2.07357 R40 2.05742 -0.00001 -0.00001 -0.00003 -0.00005 2.05738 R41 2.53184 0.00000 0.00001 0.00002 0.00003 2.53186 R42 2.05842 -0.00001 0.00000 -0.00002 -0.00003 2.05840 R43 2.86825 -0.00002 -0.00003 -0.00003 -0.00006 2.86819 R44 2.05839 0.00000 0.00000 -0.00001 -0.00001 2.05838 R45 2.07216 0.00001 0.00001 0.00001 0.00002 2.07219 R46 2.94777 0.00001 -0.00001 0.00004 0.00004 2.94780 R47 2.05896 0.00001 0.00000 0.00001 0.00001 2.05897 R48 2.06561 -0.00002 -0.00001 -0.00003 -0.00004 2.06558 R49 2.92984 -0.00002 -0.00002 -0.00004 -0.00006 2.92978 R50 2.07282 0.00001 0.00001 0.00002 0.00003 2.07284 R51 2.05897 0.00000 0.00002 -0.00002 0.00000 2.05897 R52 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 R53 2.06966 0.00000 0.00001 0.00001 0.00001 2.06967 R54 2.07059 0.00000 0.00000 0.00000 0.00001 2.07060 R55 2.06909 0.00001 0.00000 0.00001 0.00001 2.06911 R56 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A1 1.98300 -0.00001 0.00001 -0.00010 -0.00009 1.98291 A2 1.79790 0.00000 0.00009 0.00019 0.00028 1.79818 A3 1.98604 0.00002 0.00001 0.00003 0.00004 1.98608 A4 1.81596 0.00001 -0.00006 0.00004 -0.00002 1.81594 A5 2.01555 -0.00001 -0.00001 -0.00007 -0.00008 2.01547 A6 1.83417 -0.00001 -0.00003 -0.00005 -0.00008 1.83408 A7 1.91485 0.00001 0.00009 0.00006 0.00015 1.91500 A8 1.88858 -0.00002 -0.00002 -0.00008 -0.00010 1.88848 A9 1.99937 0.00001 -0.00007 0.00005 -0.00003 1.99934 A10 1.87512 0.00001 0.00012 -0.00008 0.00004 1.87516 A11 1.91634 -0.00002 -0.00012 0.00004 -0.00008 1.91626 A12 1.86487 0.00000 0.00002 0.00000 0.00002 1.86489 A13 1.98821 0.00000 -0.00001 0.00006 0.00005 1.98826 A14 1.85590 0.00001 0.00001 -0.00001 -0.00001 1.85589 A15 1.90724 -0.00001 0.00002 -0.00020 -0.00018 1.90706 A16 1.91129 0.00000 -0.00001 -0.00005 -0.00005 1.91124 A17 1.93706 0.00001 0.00002 0.00011 0.00013 1.93719 A18 1.85798 0.00000 -0.00003 0.00009 0.00006 1.85804 A19 1.96773 0.00000 0.00000 -0.00008 -0.00008 1.96765 A20 1.92018 0.00001 0.00004 0.00017 0.00022 1.92040 A21 1.89894 0.00001 -0.00001 -0.00001 -0.00003 1.89891 A22 1.88832 0.00000 0.00001 0.00006 0.00007 1.88839 A23 1.93068 -0.00001 -0.00003 -0.00012 -0.00014 1.93053 A24 1.85467 0.00000 -0.00002 -0.00001 -0.00003 1.85464 A25 1.99685 0.00000 0.00001 -0.00012 -0.00011 1.99674 A26 1.91847 0.00001 0.00008 0.00011 0.00020 1.91867 A27 1.91455 0.00000 -0.00001 0.00006 0.00005 1.91460 A28 1.87528 -0.00001 -0.00001 -0.00002 -0.00002 1.87525 A29 1.90011 0.00000 0.00001 0.00002 0.00003 1.90014 A30 1.85276 -0.00001 -0.00009 -0.00005 -0.00014 1.85261 A31 1.93495 -0.00001 -0.00007 -0.00003 -0.00010 1.93485 A32 1.88981 0.00002 0.00001 0.00017 0.00018 1.88999 A33 1.96680 0.00000 0.00002 -0.00007 -0.00005 1.96676 A34 1.90012 0.00000 0.00005 0.00004 0.00009 1.90021 A35 1.80303 0.00000 0.00004 0.00001 0.00006 1.80309 A36 1.96763 -0.00002 -0.00006 -0.00013 -0.00019 1.96744 A37 1.92482 0.00001 0.00003 0.00003 0.00006 1.92488 A38 1.87700 0.00002 0.00002 0.00006 0.00008 1.87708 A39 1.87746 -0.00002 -0.00005 -0.00005 -0.00010 1.87736 A40 1.88191 0.00000 -0.00002 -0.00003 -0.00005 1.88185 A41 1.95409 0.00000 0.00000 -0.00009 -0.00009 1.95400 A42 1.94737 0.00000 0.00002 0.00009 0.00011 1.94748 A43 1.72333 -0.00001 -0.00004 -0.00010 -0.00013 1.72321 A44 1.88551 0.00000 -0.00006 -0.00007 -0.00013 1.88539 A45 1.91956 0.00000 0.00006 0.00004 0.00010 1.91966 A46 1.87228 0.00000 -0.00003 -0.00002 -0.00004 1.87223 A47 1.93524 -0.00001 -0.00002 -0.00002 -0.00004 1.93520 A48 1.94526 0.00001 0.00007 0.00003 0.00010 1.94536 A49 1.90487 0.00000 -0.00002 0.00003 0.00001 1.90488 A50 1.92704 0.00001 0.00006 0.00001 0.00007 1.92711 A51 1.94781 0.00000 0.00000 0.00002 0.00002 1.94782 A52 1.95100 -0.00001 -0.00004 -0.00008 -0.00012 1.95088 A53 1.87319 0.00000 0.00001 0.00008 0.00009 1.87328 A54 1.86780 0.00000 -0.00003 -0.00002 -0.00005 1.86775 A55 1.89351 0.00000 0.00000 0.00000 0.00000 1.89351 A56 2.04327 0.00002 0.00001 0.00006 0.00006 2.04333 A57 2.15931 -0.00001 0.00004 -0.00010 -0.00007 2.15924 A58 2.06806 -0.00002 -0.00006 0.00004 -0.00002 2.06804 A59 1.87748 -0.00001 -0.00004 -0.00007 -0.00011 1.87737 A60 1.94364 -0.00001 -0.00002 -0.00011 -0.00013 1.94351 A61 1.94505 0.00001 0.00007 0.00013 0.00020 1.94525 A62 1.92472 0.00000 -0.00006 -0.00001 -0.00007 1.92465 A63 1.87020 0.00000 0.00002 0.00000 0.00002 1.87023 A64 1.90137 0.00000 0.00003 0.00006 0.00009 1.90145 A65 1.69774 0.00001 -0.00001 0.00006 0.00006 1.69780 A66 1.66178 0.00000 0.00003 0.00009 0.00012 1.66190 A67 2.03210 0.00001 -0.00004 0.00020 0.00016 2.03226 A68 1.97525 0.00000 0.00004 -0.00012 -0.00008 1.97516 A69 1.99426 0.00000 -0.00003 0.00011 0.00007 1.99433 A70 1.93047 0.00001 0.00002 -0.00006 -0.00004 1.93042 A71 1.86666 -0.00002 -0.00001 -0.00019 -0.00019 1.86646 A72 2.05749 -0.00002 0.00001 -0.00012 -0.00011 2.05738 A73 1.80941 0.00001 0.00004 0.00008 0.00011 1.80952 A74 1.95210 0.00000 0.00000 -0.00006 -0.00005 1.95204 A75 1.85908 -0.00001 -0.00004 -0.00002 -0.00006 1.85902 A76 1.91100 0.00002 0.00001 0.00010 0.00010 1.91110 A77 1.85933 0.00000 -0.00002 0.00004 0.00002 1.85935 A78 2.22876 -0.00002 -0.00001 -0.00010 -0.00011 2.22865 A79 1.98581 0.00001 0.00001 0.00006 0.00007 1.98588 A80 2.05104 0.00001 -0.00001 0.00003 0.00002 2.05106 A81 2.14308 0.00002 -0.00004 0.00017 0.00012 2.14320 A82 1.86367 0.00001 0.00003 -0.00011 -0.00008 1.86358 A83 2.21746 -0.00003 0.00000 -0.00008 -0.00007 2.21739 A84 1.96163 -0.00001 0.00000 -0.00005 -0.00005 1.96158 A85 1.92204 0.00000 -0.00002 -0.00006 -0.00008 1.92197 A86 1.80712 0.00000 0.00001 0.00001 0.00002 1.80714 A87 1.87148 0.00000 0.00000 0.00005 0.00005 1.87153 A88 1.95518 0.00001 0.00002 0.00004 0.00006 1.95525 A89 1.94759 0.00000 -0.00002 0.00001 -0.00001 1.94758 A90 1.94648 0.00000 -0.00001 -0.00007 -0.00007 1.94641 A91 1.94632 -0.00001 0.00000 0.00001 0.00001 1.94633 A92 1.81255 0.00001 0.00001 0.00009 0.00010 1.81265 A93 1.88387 0.00000 -0.00003 0.00002 -0.00001 1.88386 A94 1.95137 0.00000 -0.00001 -0.00009 -0.00009 1.95127 A95 1.92377 0.00000 0.00004 0.00003 0.00007 1.92384 A96 1.98102 0.00002 -0.00003 0.00013 0.00010 1.98112 A97 1.79155 0.00000 0.00004 -0.00002 0.00002 1.79157 A98 1.92335 0.00000 0.00001 0.00004 0.00005 1.92340 A99 1.95566 -0.00003 -0.00005 -0.00021 -0.00027 1.95540 A100 1.86060 0.00000 0.00002 0.00002 0.00005 1.86065 A101 1.95375 0.00001 0.00001 0.00005 0.00005 1.95380 A102 1.97731 0.00001 -0.00001 0.00007 0.00006 1.97736 A103 1.91878 0.00000 0.00000 -0.00001 -0.00001 1.91877 A104 1.93082 0.00000 0.00001 -0.00003 -0.00002 1.93080 A105 1.87966 -0.00001 -0.00001 -0.00005 -0.00006 1.87960 A106 1.87540 0.00000 0.00000 0.00004 0.00003 1.87543 A107 1.87837 0.00000 0.00001 -0.00002 -0.00001 1.87836 A108 1.92451 0.00000 0.00002 -0.00001 0.00001 1.92452 A109 1.91600 0.00001 0.00000 0.00004 0.00003 1.91604 A110 1.98214 0.00000 0.00000 -0.00005 -0.00005 1.98209 A111 1.88231 0.00000 0.00000 0.00001 0.00001 1.88232 A112 1.88062 0.00000 -0.00001 0.00001 0.00000 1.88062 A113 1.87498 0.00000 -0.00001 0.00002 0.00000 1.87498 D1 0.75321 0.00000 -0.00026 0.00020 -0.00006 0.75315 D2 2.79406 0.00000 -0.00008 0.00009 0.00001 2.79407 D3 -1.41110 0.00000 -0.00012 0.00006 -0.00005 -1.41115 D4 -1.19976 -0.00001 -0.00024 0.00009 -0.00015 -1.19991 D5 0.84110 0.00000 -0.00006 -0.00002 -0.00008 0.84102 D6 2.91912 0.00000 -0.00010 -0.00005 -0.00015 2.91897 D7 3.10777 -0.00001 -0.00026 0.00003 -0.00023 3.10754 D8 -1.13456 0.00000 -0.00008 -0.00008 -0.00016 -1.13472 D9 0.94346 0.00000 -0.00012 -0.00011 -0.00023 0.94323 D10 0.19981 0.00001 0.00031 -0.00019 0.00012 0.19993 D11 -1.88351 0.00000 0.00029 -0.00033 -0.00005 -1.88356 D12 2.21103 0.00001 0.00033 -0.00024 0.00010 2.21113 D13 2.14178 0.00001 0.00039 0.00001 0.00040 2.14218 D14 0.05846 0.00000 0.00036 -0.00013 0.00023 0.05869 D15 -2.13018 0.00001 0.00041 -0.00004 0.00037 -2.12981 D16 -2.14098 0.00000 0.00030 -0.00006 0.00025 -2.14074 D17 2.05887 -0.00001 0.00028 -0.00020 0.00008 2.05895 D18 -0.12976 0.00000 0.00033 -0.00010 0.00022 -0.12954 D19 -1.19600 -0.00001 -0.00029 -0.00008 -0.00037 -1.19638 D20 0.85180 0.00000 -0.00029 -0.00007 -0.00036 0.85144 D21 2.95158 0.00000 -0.00028 0.00004 -0.00024 2.95134 D22 1.14341 -0.00001 -0.00028 -0.00027 -0.00056 1.14286 D23 -3.09197 0.00000 -0.00028 -0.00026 -0.00054 -3.09251 D24 -0.99219 -0.00001 -0.00027 -0.00015 -0.00042 -0.99261 D25 3.13336 -0.00001 -0.00039 -0.00029 -0.00068 3.13268 D26 -1.10202 -0.00001 -0.00039 -0.00027 -0.00066 -1.10268 D27 0.99776 -0.00001 -0.00038 -0.00016 -0.00054 0.99722 D28 -1.06639 -0.00001 0.00006 0.00030 0.00035 -1.06603 D29 1.04037 -0.00001 0.00005 0.00026 0.00031 1.04068 D30 3.03933 -0.00001 0.00003 0.00026 0.00029 3.03962 D31 -3.11567 0.00000 -0.00003 0.00040 0.00037 -3.11530 D32 -1.00892 0.00000 -0.00004 0.00037 0.00033 -1.00859 D33 0.99004 0.00000 -0.00006 0.00037 0.00031 0.99035 D34 1.14561 0.00000 -0.00006 0.00043 0.00037 1.14599 D35 -3.03082 0.00000 -0.00006 0.00040 0.00033 -3.03049 D36 -1.03186 0.00000 -0.00008 0.00040 0.00031 -1.03155 D37 2.22056 0.00001 0.00059 0.00019 0.00078 2.22134 D38 -1.99630 0.00001 0.00075 0.00017 0.00092 -1.99537 D39 0.05934 0.00000 0.00068 0.00018 0.00086 0.06020 D40 -1.74365 0.00001 -0.00049 0.00001 -0.00049 -1.74413 D41 2.37603 0.00000 -0.00046 -0.00014 -0.00061 2.37542 D42 0.34765 0.00000 -0.00055 -0.00007 -0.00062 0.34703 D43 0.33936 0.00000 0.00008 -0.00083 -0.00075 0.33861 D44 -1.77015 0.00000 0.00003 -0.00097 -0.00094 -1.77108 D45 2.48784 0.00000 0.00004 -0.00104 -0.00101 2.48683 D46 -1.73612 0.00000 0.00008 -0.00081 -0.00073 -1.73686 D47 2.43756 0.00000 0.00003 -0.00095 -0.00092 2.43664 D48 0.41236 -0.00001 0.00004 -0.00103 -0.00099 0.41137 D49 2.50081 -0.00001 0.00011 -0.00096 -0.00085 2.49996 D50 0.39130 -0.00001 0.00006 -0.00110 -0.00104 0.39026 D51 -1.63390 -0.00001 0.00007 -0.00118 -0.00111 -1.63501 D52 0.67785 0.00001 -0.00002 0.00081 0.00079 0.67864 D53 -1.43356 0.00000 -0.00008 0.00084 0.00075 -1.43280 D54 2.81870 0.00001 -0.00001 0.00080 0.00078 2.81949 D55 2.80545 0.00001 0.00004 0.00102 0.00106 2.80651 D56 0.69404 0.00001 -0.00002 0.00104 0.00103 0.69506 D57 -1.33689 0.00001 0.00005 0.00100 0.00105 -1.33583 D58 -1.45284 0.00000 0.00001 0.00098 0.00099 -1.45185 D59 2.71893 0.00000 -0.00005 0.00100 0.00095 2.71989 D60 0.68801 0.00000 0.00002 0.00096 0.00098 0.68899 D61 -0.95177 -0.00001 -0.00016 -0.00034 -0.00050 -0.95227 D62 1.12536 0.00001 -0.00016 -0.00012 -0.00028 1.12507 D63 -3.06280 -0.00001 -0.00018 -0.00025 -0.00043 -3.06323 D64 1.18333 0.00000 -0.00005 -0.00029 -0.00034 1.18299 D65 -3.02273 0.00003 -0.00005 -0.00007 -0.00012 -3.02285 D66 -0.92770 0.00000 -0.00007 -0.00020 -0.00027 -0.92797 D67 -3.10044 -0.00001 -0.00016 -0.00035 -0.00051 -3.10094 D68 -1.02331 0.00001 -0.00015 -0.00013 -0.00029 -1.02360 D69 1.07172 -0.00001 -0.00017 -0.00026 -0.00044 1.07128 D70 1.02636 -0.00001 -0.00022 0.00003 -0.00019 1.02617 D71 3.10822 0.00000 -0.00017 0.00015 -0.00002 3.10820 D72 -1.05079 0.00000 -0.00020 0.00011 -0.00009 -1.05088 D73 -1.07877 -0.00001 -0.00017 -0.00006 -0.00023 -1.07900 D74 1.00309 0.00000 -0.00011 0.00005 -0.00006 1.00303 D75 3.12727 0.00000 -0.00015 0.00001 -0.00013 3.12713 D76 -3.06867 0.00000 -0.00022 -0.00003 -0.00025 -3.06892 D77 -0.98682 0.00001 -0.00016 0.00009 -0.00007 -0.98689 D78 1.13736 0.00000 -0.00020 0.00005 -0.00015 1.13722 D79 -1.20001 0.00001 -0.00031 0.00025 -0.00006 -1.20007 D80 2.11410 0.00002 -0.00021 0.00033 0.00012 2.11422 D81 0.88926 0.00000 -0.00035 0.00019 -0.00016 0.88910 D82 -2.07981 0.00001 -0.00026 0.00027 0.00002 -2.07979 D83 2.93743 -0.00001 -0.00030 0.00018 -0.00012 2.93731 D84 -0.03165 0.00001 -0.00020 0.00027 0.00006 -0.03158 D85 2.07943 -0.00001 0.00002 0.00009 0.00011 2.07954 D86 -0.85478 -0.00001 0.00008 0.00011 0.00019 -0.85459 D87 -0.03796 -0.00001 0.00001 0.00015 0.00016 -0.03780 D88 -2.97217 -0.00001 0.00007 0.00016 0.00023 -2.97194 D89 -2.14906 0.00000 0.00003 0.00018 0.00021 -2.14885 D90 1.19992 0.00000 0.00008 0.00020 0.00029 1.20020 D91 -0.55772 0.00000 -0.00061 -0.00025 -0.00085 -0.55857 D92 1.55669 -0.00001 -0.00063 -0.00029 -0.00092 1.55577 D93 -2.65681 -0.00001 -0.00065 -0.00023 -0.00088 -2.65769 D94 0.86217 -0.00001 0.00027 0.00021 0.00049 0.86266 D95 -1.24873 0.00000 0.00039 0.00033 0.00072 -1.24801 D96 2.90733 0.00000 0.00031 0.00024 0.00056 2.90789 D97 -1.24246 -0.00001 0.00025 0.00021 0.00047 -1.24199 D98 2.92982 0.00001 0.00037 0.00034 0.00071 2.93053 D99 0.80270 0.00000 0.00030 0.00025 0.00054 0.80325 D100 2.91486 0.00000 0.00025 0.00016 0.00041 2.91527 D101 0.80396 0.00001 0.00036 0.00029 0.00065 0.80461 D102 -1.32316 0.00000 0.00029 0.00020 0.00049 -1.32268 D103 -2.25763 -0.00001 -0.00004 0.00000 -0.00005 -2.25767 D104 1.97705 0.00000 -0.00003 0.00004 0.00001 1.97705 D105 -0.01953 0.00000 -0.00002 -0.00003 -0.00005 -0.01958 D106 1.05878 0.00000 0.00005 0.00008 0.00013 1.05890 D107 -0.98974 0.00001 0.00006 0.00012 0.00018 -0.98955 D108 -2.98631 0.00001 0.00007 0.00006 0.00012 -2.98618 D109 -0.74724 0.00000 0.00022 -0.00011 0.00011 -0.74713 D110 1.37550 -0.00001 0.00013 -0.00029 -0.00016 1.37534 D111 -2.84057 -0.00001 0.00015 -0.00023 -0.00008 -2.84065 D112 1.95351 0.00000 0.00003 -0.00019 -0.00016 1.95335 D113 -0.84838 0.00001 0.00007 -0.00011 -0.00004 -0.84842 D114 -0.14799 -0.00001 0.00006 -0.00045 -0.00038 -0.14837 D115 -2.94988 0.00000 0.00011 -0.00037 -0.00026 -2.95014 D116 -2.32157 0.00000 0.00007 -0.00024 -0.00017 -2.32175 D117 1.15972 0.00002 0.00012 -0.00017 -0.00005 1.15966 D118 -1.24405 0.00001 -0.00006 0.00006 0.00001 -1.24404 D119 0.87030 -0.00002 -0.00011 -0.00014 -0.00025 0.87005 D120 2.95389 0.00000 -0.00008 -0.00008 -0.00015 2.95373 D121 0.88699 0.00002 -0.00010 0.00039 0.00029 0.88728 D122 3.00133 0.00000 -0.00015 0.00019 0.00004 3.00137 D123 -1.19826 0.00002 -0.00011 0.00025 0.00013 -1.19813 D124 2.99432 0.00001 -0.00012 0.00017 0.00006 2.99437 D125 -1.17452 -0.00002 -0.00017 -0.00003 -0.00020 -1.17472 D126 0.90907 0.00000 -0.00013 0.00003 -0.00011 0.90897 D127 0.93110 0.00001 -0.00002 0.00029 0.00027 0.93137 D128 3.03500 0.00001 -0.00003 0.00026 0.00023 3.03523 D129 -1.17597 0.00000 -0.00002 0.00021 0.00020 -1.17578 D130 -0.98166 0.00000 -0.00001 -0.00003 -0.00004 -0.98170 D131 1.12224 0.00000 -0.00002 -0.00006 -0.00008 1.12216 D132 -3.08873 0.00000 -0.00001 -0.00011 -0.00011 -3.08885 D133 -3.12406 0.00000 0.00000 0.00011 0.00011 -3.12395 D134 -1.02016 0.00000 -0.00002 0.00008 0.00007 -1.02010 D135 1.05205 0.00000 0.00000 0.00004 0.00004 1.05208 D136 -2.93042 0.00000 0.00014 0.00026 0.00040 -2.93002 D137 1.28132 0.00000 0.00013 0.00024 0.00037 1.28169 D138 -0.81784 0.00000 0.00014 0.00023 0.00037 -0.81747 D139 -1.08982 0.00001 0.00020 0.00028 0.00048 -1.08934 D140 3.12192 0.00000 0.00019 0.00025 0.00044 3.12237 D141 1.02276 0.00000 0.00020 0.00024 0.00045 1.02321 D142 1.09183 0.00000 0.00016 0.00024 0.00041 1.09223 D143 -0.97962 0.00000 0.00015 0.00022 0.00037 -0.97924 D144 -3.07878 0.00000 0.00017 0.00021 0.00038 -3.07840 D145 1.27281 0.00000 0.00003 -0.00013 -0.00010 1.27271 D146 -0.74667 0.00001 0.00004 -0.00005 -0.00001 -0.74669 D147 -2.88967 0.00001 0.00005 0.00001 0.00006 -2.88962 D148 -2.98862 0.00000 0.00006 -0.00012 -0.00006 -2.98868 D149 1.27509 0.00000 0.00006 -0.00004 0.00002 1.27511 D150 -0.86791 0.00001 0.00007 0.00002 0.00009 -0.86782 D151 -0.98459 0.00000 0.00002 -0.00004 -0.00002 -0.98461 D152 -3.00407 0.00001 0.00002 0.00004 0.00006 -3.00401 D153 1.13612 0.00001 0.00003 0.00010 0.00013 1.13625 D154 -2.58736 0.00000 0.00009 0.00024 0.00033 -2.58702 D155 0.14303 -0.00001 0.00004 0.00016 0.00020 0.14322 D156 0.34015 0.00000 0.00004 0.00022 0.00026 0.34041 D157 3.07053 -0.00001 -0.00001 0.00014 0.00013 3.07066 D158 2.61680 0.00000 0.00003 0.00032 0.00035 2.61715 D159 -1.58104 0.00000 0.00002 0.00031 0.00033 -1.58071 D160 0.50336 0.00000 0.00000 0.00029 0.00029 0.50365 D161 -0.16618 0.00000 0.00009 0.00034 0.00043 -0.16576 D162 1.91916 0.00000 0.00008 0.00033 0.00041 1.91957 D163 -2.27962 0.00000 0.00005 0.00031 0.00037 -2.27925 D164 2.18095 0.00000 -0.00007 -0.00046 -0.00054 2.18041 D165 -1.99466 -0.00001 -0.00012 -0.00047 -0.00059 -1.99526 D166 0.07670 -0.00001 -0.00007 -0.00038 -0.00045 0.07625 D167 0.06317 0.00000 -0.00009 -0.00043 -0.00052 0.06265 D168 2.17074 0.00000 -0.00014 -0.00044 -0.00058 2.17017 D169 -2.04108 0.00000 -0.00008 -0.00035 -0.00043 -2.04151 D170 -2.03545 -0.00001 -0.00010 -0.00052 -0.00062 -2.03607 D171 0.07212 -0.00001 -0.00014 -0.00054 -0.00068 0.07144 D172 2.14348 -0.00001 -0.00009 -0.00044 -0.00053 2.14295 D173 -0.60311 0.00001 0.00011 0.00035 0.00046 -0.60264 D174 1.52852 0.00002 0.00007 0.00038 0.00045 1.52898 D175 -2.66537 0.00001 0.00007 0.00030 0.00037 -2.66500 D176 -2.70406 0.00000 0.00012 0.00042 0.00054 -2.70352 D177 -0.57243 0.00001 0.00008 0.00045 0.00053 -0.57190 D178 1.51686 0.00000 0.00008 0.00037 0.00044 1.51731 D179 1.48369 0.00000 0.00014 0.00042 0.00056 1.48425 D180 -2.66787 0.00001 0.00010 0.00046 0.00056 -2.66731 D181 -0.57857 0.00000 0.00010 0.00037 0.00047 -0.57811 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003363 0.001800 NO RMS Displacement 0.000494 0.001200 YES Predicted change in Energy=-1.738690D-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 -0.874487 0.142893 -0.637099 2 6 0 -2.408083 0.171984 -0.341565 3 6 0 -2.976504 1.565324 -0.678054 4 6 0 -2.355622 2.711781 0.150365 5 6 0 -1.008532 2.328463 0.777104 6 6 0 -0.097042 1.460165 -0.138470 7 1 0 -0.832196 0.207141 -1.733131 8 6 0 -0.195450 -1.205134 -0.285587 9 16 0 -3.252533 -1.074448 -1.482266 10 6 0 -4.178396 -2.027879 -0.216459 11 1 0 -2.774427 1.731897 -1.742585 12 1 0 -4.063261 1.547361 -0.568444 13 1 0 -3.036974 3.003783 0.956274 14 1 0 -2.245462 3.591660 -0.491931 15 1 0 -1.173073 1.769520 1.699373 16 1 0 -0.462528 3.235590 1.063480 17 6 0 0.296936 2.286253 -1.376385 18 6 0 1.124906 1.128123 0.780554 19 6 0 -3.358770 -2.026759 1.067190 20 16 0 -2.871412 -0.295263 1.410176 21 6 0 3.625722 -0.575145 -0.678668 22 1 0 -5.159566 -1.576136 -0.052357 23 1 0 -4.310825 -3.041739 -0.605974 24 1 0 -2.472148 -2.658132 0.973616 25 1 0 -3.951053 -2.370358 1.920436 26 1 0 -0.591894 2.559103 -1.951425 27 8 0 0.880047 0.670267 1.889551 28 6 0 2.577179 1.544865 0.459747 29 1 0 0.802262 3.216092 -1.096279 30 1 0 -0.183278 -1.352038 0.795502 31 1 0 -0.800904 -2.004467 -0.725648 32 6 0 1.189122 -1.179193 -0.863966 33 6 0 2.353174 -1.271770 -0.207088 34 1 0 1.223471 -0.869171 -1.907607 35 1 0 0.951507 1.724604 -2.046912 36 6 0 2.550659 -1.597165 1.262190 37 1 0 1.612953 -1.599042 1.816416 38 1 0 2.994554 -2.593884 1.371452 39 6 0 3.520262 -0.479713 1.756652 40 1 0 3.108644 0.057587 2.610481 41 1 0 4.488547 -0.891335 2.052895 42 6 0 3.685075 0.442307 0.521186 43 1 0 2.817679 2.272783 1.244811 44 1 0 2.646075 2.076853 -0.487642 45 1 0 4.648780 0.966178 0.526303 46 6 0 3.570667 0.083411 -2.060204 47 1 0 2.737901 0.776701 -2.174174 48 1 0 4.495235 0.640418 -2.245513 49 1 0 3.477067 -0.674373 -2.845390 50 6 0 4.865916 -1.501033 -0.669534 51 1 0 5.780096 -0.912306 -0.804676 52 1 0 4.801270 -2.215193 -1.496972 53 1 0 4.973895 -2.076527 0.251206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4337791 0.1600422 0.1483454 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 2535.6647593142 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 = 2535.5839363335 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= 1.34D-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 0.000055 0.000016 0.000023 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26516187. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2953. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 2951 2143. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2953. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2953 1978. Error on total polarization charges = 0.01157 SCF Done: E(RB3LYP) = -1651.88236223 A.U. after 6 cycles NFock= 6 Conv=0.84D-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 0.000016994 -0.000004745 -0.000022955 2 6 0.000002269 0.000005287 0.000027094 3 6 -0.000008533 0.000003965 -0.000010440 4 6 -0.000022550 0.000007123 0.000000736 5 6 0.000011491 -0.000013412 -0.000016923 6 6 0.000002592 -0.000008626 0.000019568 7 1 -0.000003130 0.000000533 -0.000000480 8 6 -0.000003204 0.000003727 -0.000016886 9 16 -0.000010222 -0.000012757 -0.000005140 10 6 -0.000009818 -0.000011871 0.000000520 11 1 0.000003902 -0.000011079 0.000007502 12 1 -0.000006954 -0.000007934 -0.000004254 13 1 0.000004015 -0.000007997 0.000000849 14 1 -0.000004390 -0.000001825 0.000004171 15 1 -0.000006523 0.000001907 0.000000953 16 1 0.000008096 0.000009942 0.000001774 17 6 0.000010237 0.000017551 -0.000003202 18 6 0.000000567 -0.000016812 0.000000161 19 6 0.000000352 -0.000002066 -0.000022670 20 16 -0.000000091 -0.000021598 -0.000004808 21 6 0.000012375 0.000001480 0.000004595 22 1 -0.000004079 -0.000013673 -0.000004245 23 1 -0.000004462 -0.000013848 -0.000004240 24 1 -0.000003678 -0.000004685 -0.000000008 25 1 -0.000008041 -0.000011464 -0.000005216 26 1 -0.000003261 -0.000005992 0.000002143 27 8 0.000013397 0.000010467 -0.000007217 28 6 -0.000001815 0.000007536 -0.000004361 29 1 0.000002007 0.000002446 -0.000000899 30 1 -0.000002188 -0.000004469 -0.000001855 31 1 -0.000004319 -0.000006568 0.000003796 32 6 -0.000002708 -0.000008461 0.000007896 33 6 -0.000004198 0.000010062 0.000010527 34 1 -0.000003783 -0.000001419 0.000010944 35 1 -0.000006059 0.000000286 0.000003635 36 6 0.000024823 0.000004305 -0.000001216 37 1 -0.000000781 0.000001375 -0.000002930 38 1 -0.000000674 0.000000157 -0.000000546 39 6 -0.000011816 0.000008196 0.000006743 40 1 0.000001796 0.000006645 -0.000005179 41 1 0.000003403 0.000013658 -0.000006616 42 6 0.000000951 -0.000001709 -0.000014072 43 1 0.000001866 0.000006988 0.000000346 44 1 0.000001290 0.000001516 0.000002788 45 1 0.000004048 0.000005869 -0.000002088 46 6 -0.000000067 0.000012307 0.000004509 47 1 0.000013166 0.000005218 0.000006168 48 1 0.000002412 0.000007215 0.000008150 49 1 0.000002475 0.000004511 0.000007334 50 6 -0.000006695 0.000009191 0.000009830 51 1 0.000001674 0.000009085 0.000004439 52 1 -0.000001367 0.000007989 0.000006848 53 1 -0.000000795 0.000006473 0.000004429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027094 RMS 0.000008444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020727 RMS 0.000004660 Search for a local minimum. Step number 15 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 5 8 9 10 11 12 13 14 15 DE= -1.72D-07 DEPred=-1.74D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 6.28D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 0 0 -1 -1 0 -1 1 1 0 Eigenvalues --- 0.00214 0.00238 0.00268 0.00284 0.00299 Eigenvalues --- 0.00376 0.00594 0.00682 0.00800 0.00908 Eigenvalues --- 0.01150 0.01426 0.01647 0.01938 0.02052 Eigenvalues --- 0.02206 0.02617 0.02852 0.03061 0.03200 Eigenvalues --- 0.03547 0.03661 0.03836 0.04113 0.04177 Eigenvalues --- 0.04223 0.04300 0.04523 0.04628 0.04771 Eigenvalues --- 0.04803 0.04903 0.05039 0.05179 0.05215 Eigenvalues --- 0.05239 0.05297 0.05362 0.05480 0.05485 Eigenvalues --- 0.05543 0.05588 0.05632 0.05703 0.05792 Eigenvalues --- 0.05841 0.05990 0.06147 0.06232 0.06334 Eigenvalues --- 0.06762 0.06892 0.07490 0.07752 0.08076 Eigenvalues --- 0.08167 0.08366 0.08510 0.08546 0.08608 Eigenvalues --- 0.08628 0.08978 0.09319 0.09918 0.10020 Eigenvalues --- 0.10200 0.10305 0.10396 0.10664 0.10930 Eigenvalues --- 0.10970 0.11162 0.11595 0.11952 0.12433 Eigenvalues --- 0.12843 0.14289 0.15428 0.15693 0.15933 Eigenvalues --- 0.15940 0.15998 0.16000 0.16007 0.16021 Eigenvalues --- 0.16048 0.16129 0.16408 0.16432 0.17679 Eigenvalues --- 0.18675 0.19467 0.19762 0.20437 0.20912 Eigenvalues --- 0.21183 0.22129 0.23273 0.23848 0.24473 Eigenvalues --- 0.25120 0.25316 0.25494 0.25937 0.26146 Eigenvalues --- 0.26429 0.26894 0.27221 0.27256 0.27932 Eigenvalues --- 0.28036 0.28472 0.28670 0.28956 0.29417 Eigenvalues --- 0.29706 0.29834 0.30075 0.31185 0.33144 Eigenvalues --- 0.33328 0.33585 0.33663 0.33746 0.33822 Eigenvalues --- 0.33849 0.33953 0.33982 0.33995 0.34049 Eigenvalues --- 0.34073 0.34087 0.34103 0.34109 0.34147 Eigenvalues --- 0.34167 0.34188 0.34221 0.34241 0.34329 Eigenvalues --- 0.34353 0.34392 0.34476 0.34716 0.34730 Eigenvalues --- 0.34930 0.35058 0.35087 0.35319 0.37226 Eigenvalues --- 0.38767 0.54960 0.86821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.92320923D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93606 0.07868 -0.01515 -0.00963 0.01004 Iteration 1 RMS(Cart)= 0.00031031 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95191 -0.00002 0.00000 -0.00005 -0.00005 2.95186 R2 3.04020 0.00001 -0.00001 0.00008 0.00007 3.04027 R3 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R4 2.92867 0.00001 0.00000 0.00005 0.00005 2.92871 R5 2.91393 0.00000 -0.00001 0.00002 0.00001 2.91395 R6 3.56948 0.00001 -0.00001 0.00012 0.00011 3.56958 R7 3.53616 -0.00001 0.00000 -0.00010 -0.00010 3.53606 R8 2.91908 0.00001 -0.00001 0.00005 0.00004 2.91913 R9 2.07165 0.00000 0.00000 0.00001 0.00001 2.07166 R10 2.06437 0.00000 0.00000 -0.00001 -0.00001 2.06436 R11 2.89960 -0.00002 0.00001 -0.00010 -0.00009 2.89950 R12 2.06922 0.00000 0.00000 -0.00001 -0.00001 2.06922 R13 2.06911 0.00000 0.00000 0.00001 0.00001 2.06912 R14 2.94156 -0.00001 0.00000 -0.00002 -0.00002 2.94154 R15 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 R16 2.07269 0.00001 0.00000 0.00001 0.00001 2.07269 R17 2.90924 -0.00001 0.00000 -0.00005 -0.00005 2.90919 R18 2.95669 -0.00001 0.00001 -0.00002 -0.00001 2.95668 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R20 2.06937 0.00000 0.00000 -0.00001 -0.00001 2.06936 R21 2.83600 0.00001 0.00001 0.00000 0.00000 2.83600 R22 3.46831 0.00000 0.00000 0.00002 0.00002 3.46833 R23 2.87806 0.00000 0.00000 0.00001 0.00001 2.87807 R24 2.06465 0.00000 0.00000 0.00000 0.00000 2.06464 R25 2.06765 0.00000 0.00000 0.00001 0.00001 2.06766 R26 2.06589 0.00000 0.00000 0.00000 0.00000 2.06589 R27 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 R28 2.06449 0.00001 0.00000 0.00001 0.00001 2.06451 R29 2.31402 0.00001 0.00000 0.00001 0.00001 2.31403 R30 2.91881 0.00000 0.00001 0.00001 0.00002 2.91883 R31 3.46044 0.00001 -0.00001 0.00005 0.00004 3.46048 R32 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R33 2.06740 0.00000 0.00000 -0.00001 -0.00001 2.06740 R34 2.88272 -0.00001 -0.00001 -0.00001 -0.00001 2.88271 R35 2.97497 -0.00002 0.00000 -0.00008 -0.00008 2.97489 R36 2.89404 0.00000 0.00000 -0.00002 -0.00002 2.89402 R37 2.92476 0.00002 0.00000 0.00005 0.00005 2.92481 R38 2.95598 0.00000 0.00000 0.00001 0.00001 2.95599 R39 2.07357 0.00000 0.00000 0.00000 0.00000 2.07357 R40 2.05738 0.00000 0.00000 0.00000 0.00000 2.05737 R41 2.53186 0.00001 0.00000 0.00001 0.00001 2.53187 R42 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R43 2.86819 0.00000 0.00000 -0.00001 0.00000 2.86819 R44 2.05838 0.00000 0.00000 -0.00001 -0.00001 2.05837 R45 2.07219 0.00000 0.00000 0.00001 0.00001 2.07219 R46 2.94780 0.00000 0.00000 0.00000 0.00000 2.94780 R47 2.05897 0.00000 0.00000 0.00000 0.00000 2.05897 R48 2.06558 0.00000 0.00000 0.00000 0.00000 2.06557 R49 2.92978 0.00001 0.00000 0.00001 0.00001 2.92979 R50 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R51 2.05897 0.00001 0.00000 0.00002 0.00002 2.05899 R52 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 R53 2.06967 0.00000 0.00000 0.00000 0.00000 2.06967 R54 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 R55 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R56 2.06198 0.00000 0.00000 0.00000 0.00000 2.06198 A1 1.98291 0.00000 0.00000 0.00003 0.00003 1.98293 A2 1.79818 0.00000 0.00000 -0.00001 -0.00001 1.79817 A3 1.98608 0.00000 -0.00001 0.00005 0.00004 1.98612 A4 1.81594 0.00000 0.00000 -0.00003 -0.00003 1.81591 A5 2.01547 0.00000 0.00000 0.00002 0.00001 2.01549 A6 1.83408 0.00000 0.00002 -0.00008 -0.00007 1.83402 A7 1.91500 -0.00001 0.00000 0.00005 0.00005 1.91506 A8 1.88848 -0.00001 0.00001 -0.00013 -0.00012 1.88836 A9 1.99934 0.00001 -0.00001 0.00008 0.00007 1.99941 A10 1.87516 0.00001 0.00001 0.00000 0.00001 1.87516 A11 1.91626 0.00000 0.00000 0.00003 0.00002 1.91628 A12 1.86489 -0.00001 0.00000 -0.00005 -0.00005 1.86484 A13 1.98826 0.00000 -0.00001 0.00006 0.00005 1.98830 A14 1.85589 0.00001 0.00000 0.00004 0.00004 1.85593 A15 1.90706 0.00000 0.00001 -0.00009 -0.00007 1.90699 A16 1.91124 -0.00001 0.00001 -0.00009 -0.00008 1.91116 A17 1.93719 0.00001 -0.00001 0.00007 0.00006 1.93725 A18 1.85804 0.00000 0.00000 0.00000 0.00000 1.85804 A19 1.96765 0.00001 0.00000 0.00001 0.00001 1.96766 A20 1.92040 0.00000 -0.00001 0.00011 0.00010 1.92050 A21 1.89891 0.00000 0.00000 -0.00002 -0.00001 1.89890 A22 1.88839 0.00000 0.00000 0.00005 0.00005 1.88844 A23 1.93053 -0.00001 0.00001 -0.00012 -0.00011 1.93043 A24 1.85464 0.00000 0.00000 -0.00003 -0.00003 1.85462 A25 1.99674 -0.00001 0.00001 -0.00010 -0.00009 1.99665 A26 1.91867 0.00001 -0.00001 0.00014 0.00013 1.91880 A27 1.91460 0.00000 -0.00001 0.00002 0.00001 1.91462 A28 1.87525 0.00000 0.00000 -0.00004 -0.00003 1.87522 A29 1.90014 0.00001 0.00000 0.00005 0.00005 1.90018 A30 1.85261 -0.00001 0.00000 -0.00007 -0.00006 1.85255 A31 1.93485 0.00000 -0.00001 -0.00005 -0.00006 1.93479 A32 1.88999 -0.00001 -0.00001 0.00002 0.00001 1.89001 A33 1.96676 0.00000 0.00000 0.00004 0.00003 1.96679 A34 1.90021 0.00000 -0.00001 0.00003 0.00002 1.90024 A35 1.80309 0.00000 0.00000 -0.00005 -0.00004 1.80304 A36 1.96744 0.00000 0.00002 0.00001 0.00003 1.96747 A37 1.92488 0.00000 0.00000 0.00003 0.00003 1.92491 A38 1.87708 0.00000 -0.00001 0.00003 0.00002 1.87710 A39 1.87736 0.00000 0.00001 -0.00006 -0.00005 1.87731 A40 1.88185 0.00000 0.00000 0.00001 0.00001 1.88186 A41 1.95400 0.00000 0.00000 -0.00002 -0.00002 1.95398 A42 1.94748 0.00000 0.00000 0.00002 0.00002 1.94750 A43 1.72321 0.00000 0.00000 0.00001 0.00001 1.72322 A44 1.88539 0.00000 0.00000 0.00000 0.00000 1.88539 A45 1.91966 0.00000 0.00000 -0.00001 -0.00001 1.91965 A46 1.87223 0.00000 0.00000 0.00000 0.00000 1.87223 A47 1.93520 0.00000 0.00000 -0.00002 -0.00002 1.93519 A48 1.94536 0.00000 0.00000 0.00004 0.00004 1.94540 A49 1.90488 0.00000 0.00000 -0.00001 -0.00001 1.90487 A50 1.92711 0.00001 0.00000 0.00004 0.00004 1.92715 A51 1.94782 0.00000 0.00000 0.00002 0.00002 1.94784 A52 1.95088 0.00000 0.00000 -0.00005 -0.00004 1.95083 A53 1.87328 0.00000 -0.00001 0.00003 0.00002 1.87330 A54 1.86775 0.00000 0.00000 -0.00004 -0.00004 1.86771 A55 1.89351 0.00000 0.00000 0.00000 0.00001 1.89352 A56 2.04333 -0.00001 -0.00001 -0.00004 -0.00004 2.04329 A57 2.15924 0.00000 0.00001 0.00003 0.00004 2.15928 A58 2.06804 0.00001 -0.00001 0.00000 0.00000 2.06803 A59 1.87737 0.00000 0.00000 -0.00005 -0.00005 1.87732 A60 1.94351 0.00000 0.00001 -0.00001 0.00000 1.94351 A61 1.94525 0.00000 -0.00001 0.00008 0.00007 1.94532 A62 1.92465 0.00000 0.00000 -0.00005 -0.00004 1.92461 A63 1.87023 0.00000 0.00000 0.00002 0.00002 1.87025 A64 1.90145 0.00000 0.00000 0.00000 0.00000 1.90145 A65 1.69780 0.00001 -0.00003 0.00005 0.00003 1.69783 A66 1.66190 0.00000 0.00000 0.00001 0.00001 1.66191 A67 2.03226 -0.00001 -0.00002 -0.00002 -0.00004 2.03222 A68 1.97516 0.00000 0.00001 0.00005 0.00006 1.97523 A69 1.99433 0.00000 -0.00001 -0.00005 -0.00005 1.99427 A70 1.93042 0.00000 0.00001 -0.00003 -0.00002 1.93040 A71 1.86646 0.00001 0.00001 0.00003 0.00004 1.86650 A72 2.05738 0.00001 0.00001 0.00003 0.00004 2.05742 A73 1.80952 0.00000 0.00000 0.00004 0.00004 1.80956 A74 1.95204 0.00000 0.00000 -0.00003 -0.00003 1.95201 A75 1.85902 0.00000 0.00000 -0.00003 -0.00004 1.85898 A76 1.91110 -0.00001 -0.00001 -0.00001 -0.00002 1.91109 A77 1.85935 0.00000 0.00000 0.00001 0.00000 1.85935 A78 2.22865 0.00000 0.00001 0.00001 0.00002 2.22867 A79 1.98588 0.00000 0.00000 0.00004 0.00003 1.98592 A80 2.05106 -0.00001 0.00000 -0.00005 -0.00005 2.05101 A81 2.14320 -0.00001 -0.00002 -0.00005 -0.00007 2.14313 A82 1.86358 0.00000 0.00001 0.00005 0.00006 1.86364 A83 2.21739 0.00001 0.00001 0.00001 0.00001 2.21740 A84 1.96158 0.00000 0.00001 0.00003 0.00003 1.96161 A85 1.92197 0.00000 0.00000 -0.00007 -0.00007 1.92190 A86 1.80714 0.00000 0.00000 0.00000 0.00000 1.80714 A87 1.87153 0.00000 0.00000 0.00002 0.00002 1.87155 A88 1.95525 0.00000 0.00000 0.00006 0.00005 1.95530 A89 1.94758 0.00000 0.00000 -0.00004 -0.00004 1.94754 A90 1.94641 0.00000 0.00000 -0.00004 -0.00003 1.94637 A91 1.94633 0.00000 0.00000 -0.00001 -0.00001 1.94632 A92 1.81265 -0.00001 -0.00001 -0.00003 -0.00003 1.81262 A93 1.88386 0.00000 0.00000 0.00000 0.00000 1.88386 A94 1.95127 0.00000 0.00000 -0.00002 -0.00002 1.95125 A95 1.92384 0.00001 0.00000 0.00010 0.00010 1.92394 A96 1.98112 -0.00001 -0.00001 -0.00003 -0.00004 1.98107 A97 1.79157 0.00000 0.00001 0.00001 0.00002 1.79159 A98 1.92340 0.00000 0.00000 -0.00003 -0.00004 1.92336 A99 1.95540 0.00001 0.00001 0.00003 0.00004 1.95544 A100 1.86065 0.00000 0.00000 0.00000 0.00000 1.86065 A101 1.95380 0.00000 0.00000 0.00002 0.00002 1.95382 A102 1.97736 -0.00001 0.00000 -0.00003 -0.00003 1.97733 A103 1.91877 0.00000 0.00000 0.00001 0.00001 1.91878 A104 1.93080 0.00000 0.00000 0.00001 0.00001 1.93081 A105 1.87960 0.00000 0.00000 -0.00002 -0.00002 1.87959 A106 1.87543 0.00000 0.00000 0.00001 0.00001 1.87544 A107 1.87836 0.00000 0.00000 0.00002 0.00002 1.87838 A108 1.92452 0.00000 0.00000 0.00000 0.00000 1.92452 A109 1.91604 0.00000 0.00000 0.00003 0.00003 1.91606 A110 1.98209 0.00000 0.00001 -0.00001 0.00000 1.98209 A111 1.88232 0.00000 0.00000 -0.00001 -0.00001 1.88231 A112 1.88062 0.00000 0.00000 -0.00001 -0.00002 1.88061 A113 1.87498 0.00000 0.00000 -0.00001 -0.00001 1.87497 D1 0.75315 0.00000 0.00000 -0.00024 -0.00024 0.75291 D2 2.79407 0.00000 0.00002 -0.00028 -0.00027 2.79381 D3 -1.41115 -0.00001 0.00001 -0.00038 -0.00036 -1.41152 D4 -1.19991 0.00000 0.00000 -0.00021 -0.00021 -1.20012 D5 0.84102 0.00000 0.00001 -0.00025 -0.00024 0.84078 D6 2.91897 0.00000 0.00001 -0.00035 -0.00034 2.91864 D7 3.10754 0.00000 -0.00002 -0.00012 -0.00014 3.10739 D8 -1.13472 0.00000 -0.00001 -0.00017 -0.00017 -1.13490 D9 0.94323 0.00000 -0.00001 -0.00026 -0.00027 0.94296 D10 0.19993 0.00001 0.00001 0.00024 0.00025 0.20018 D11 -1.88356 0.00000 0.00003 0.00022 0.00025 -1.88331 D12 2.21113 0.00000 0.00001 0.00017 0.00018 2.21131 D13 2.14218 0.00000 0.00002 0.00022 0.00024 2.14242 D14 0.05869 0.00000 0.00004 0.00020 0.00024 0.05893 D15 -2.12981 0.00000 0.00002 0.00015 0.00016 -2.12964 D16 -2.14074 0.00000 0.00004 0.00010 0.00015 -2.14059 D17 2.05895 0.00000 0.00006 0.00009 0.00014 2.05910 D18 -0.12954 0.00000 0.00004 0.00003 0.00007 -0.12947 D19 -1.19638 0.00000 0.00002 -0.00015 -0.00014 -1.19651 D20 0.85144 0.00000 0.00001 -0.00011 -0.00010 0.85134 D21 2.95134 0.00000 0.00000 -0.00010 -0.00010 2.95125 D22 1.14286 0.00000 -0.00001 -0.00003 -0.00003 1.14282 D23 -3.09251 0.00001 -0.00002 0.00002 0.00000 -3.09251 D24 -0.99261 0.00001 -0.00002 0.00002 0.00001 -0.99260 D25 3.13268 0.00000 0.00001 -0.00011 -0.00011 3.13258 D26 -1.10268 0.00000 0.00000 -0.00007 -0.00007 -1.10275 D27 0.99722 0.00000 -0.00001 -0.00006 -0.00007 0.99715 D28 -1.06603 0.00000 -0.00003 0.00029 0.00026 -1.06577 D29 1.04068 -0.00001 -0.00003 0.00024 0.00021 1.04089 D30 3.03962 -0.00001 -0.00003 0.00022 0.00020 3.03982 D31 -3.11530 0.00001 -0.00005 0.00042 0.00037 -3.11493 D32 -1.00859 0.00000 -0.00005 0.00037 0.00032 -1.00827 D33 0.99035 0.00000 -0.00004 0.00035 0.00031 0.99066 D34 1.14599 0.00001 -0.00005 0.00046 0.00041 1.14639 D35 -3.03049 0.00000 -0.00005 0.00041 0.00036 -3.03013 D36 -1.03155 0.00000 -0.00004 0.00039 0.00035 -1.03120 D37 2.22134 0.00001 -0.00013 -0.00004 -0.00017 2.22117 D38 -1.99537 0.00000 -0.00012 -0.00005 -0.00017 -1.99554 D39 0.06020 0.00000 -0.00012 -0.00004 -0.00016 0.06004 D40 -1.74413 0.00000 0.00011 0.00020 0.00031 -1.74382 D41 2.37542 0.00001 0.00012 0.00005 0.00017 2.37559 D42 0.34703 0.00000 0.00012 0.00006 0.00018 0.34720 D43 0.33861 0.00000 0.00004 -0.00033 -0.00029 0.33832 D44 -1.77108 0.00000 0.00006 -0.00048 -0.00042 -1.77150 D45 2.48683 0.00000 0.00006 -0.00049 -0.00043 2.48640 D46 -1.73686 0.00000 0.00005 -0.00036 -0.00031 -1.73717 D47 2.43664 0.00000 0.00006 -0.00050 -0.00044 2.43620 D48 0.41137 0.00000 0.00006 -0.00051 -0.00046 0.41091 D49 2.49996 0.00000 0.00005 -0.00035 -0.00030 2.49966 D50 0.39026 0.00000 0.00006 -0.00049 -0.00043 0.38983 D51 -1.63501 0.00000 0.00006 -0.00051 -0.00045 -1.63545 D52 0.67864 0.00000 -0.00003 0.00035 0.00032 0.67896 D53 -1.43280 0.00000 -0.00004 0.00037 0.00033 -1.43248 D54 2.81949 0.00000 -0.00003 0.00036 0.00032 2.81981 D55 2.80651 0.00000 -0.00005 0.00052 0.00048 2.80699 D56 0.69506 0.00000 -0.00005 0.00054 0.00049 0.69555 D57 -1.33583 0.00000 -0.00005 0.00053 0.00048 -1.33535 D58 -1.45185 0.00000 -0.00004 0.00045 0.00041 -1.45144 D59 2.71989 0.00000 -0.00004 0.00047 0.00042 2.72031 D60 0.68899 0.00000 -0.00004 0.00046 0.00042 0.68941 D61 -0.95227 0.00000 0.00000 -0.00030 -0.00030 -0.95257 D62 1.12507 -0.00001 -0.00002 -0.00028 -0.00030 1.12477 D63 -3.06323 0.00000 0.00000 -0.00028 -0.00028 -3.06351 D64 1.18299 0.00000 0.00000 -0.00022 -0.00022 1.18277 D65 -3.02285 0.00000 -0.00002 -0.00020 -0.00022 -3.02307 D66 -0.92797 0.00000 0.00000 -0.00020 -0.00020 -0.92817 D67 -3.10094 0.00000 0.00000 -0.00029 -0.00029 -3.10123 D68 -1.02360 0.00000 -0.00002 -0.00028 -0.00029 -1.02389 D69 1.07128 0.00000 0.00001 -0.00028 -0.00027 1.07101 D70 1.02617 0.00000 -0.00010 -0.00045 -0.00054 1.02563 D71 3.10820 0.00000 -0.00011 -0.00038 -0.00048 3.10772 D72 -1.05088 0.00000 -0.00010 -0.00039 -0.00049 -1.05137 D73 -1.07900 0.00000 -0.00008 -0.00041 -0.00049 -1.07949 D74 1.00303 0.00000 -0.00009 -0.00034 -0.00043 1.00260 D75 3.12713 0.00000 -0.00008 -0.00036 -0.00044 3.12670 D76 -3.06892 0.00000 -0.00009 -0.00038 -0.00047 -3.06939 D77 -0.98689 0.00000 -0.00010 -0.00031 -0.00041 -0.98730 D78 1.13722 0.00000 -0.00009 -0.00032 -0.00042 1.13680 D79 -1.20007 -0.00001 -0.00004 -0.00005 -0.00009 -1.20015 D80 2.11422 -0.00001 -0.00003 -0.00004 -0.00007 2.11415 D81 0.88910 0.00000 -0.00005 -0.00012 -0.00017 0.88893 D82 -2.07979 0.00000 -0.00004 -0.00011 -0.00015 -2.07994 D83 2.93731 0.00000 -0.00004 -0.00011 -0.00015 2.93716 D84 -0.03158 0.00000 -0.00003 -0.00010 -0.00013 -0.03172 D85 2.07954 0.00000 0.00000 -0.00003 -0.00004 2.07951 D86 -0.85459 0.00000 0.00000 -0.00004 -0.00004 -0.85463 D87 -0.03780 0.00000 -0.00001 -0.00001 -0.00002 -0.03783 D88 -2.97194 0.00000 -0.00001 -0.00002 -0.00002 -2.97196 D89 -2.14885 0.00000 0.00000 -0.00003 -0.00003 -2.14888 D90 1.20020 0.00000 0.00000 -0.00003 -0.00003 1.20017 D91 -0.55857 0.00000 0.00008 0.00000 0.00008 -0.55849 D92 1.55577 0.00000 0.00008 -0.00003 0.00005 1.55582 D93 -2.65769 0.00000 0.00008 -0.00004 0.00004 -2.65765 D94 0.86266 -0.00001 0.00000 0.00001 0.00001 0.86267 D95 -1.24801 0.00000 0.00000 0.00010 0.00010 -1.24791 D96 2.90789 0.00000 -0.00001 0.00005 0.00004 2.90794 D97 -1.24199 0.00000 0.00000 0.00003 0.00003 -1.24196 D98 2.93053 0.00000 -0.00001 0.00012 0.00012 2.93064 D99 0.80325 0.00000 -0.00001 0.00007 0.00006 0.80331 D100 2.91527 0.00000 0.00000 0.00002 0.00002 2.91530 D101 0.80461 0.00000 -0.00001 0.00012 0.00011 0.80472 D102 -1.32268 0.00000 -0.00001 0.00007 0.00006 -1.32261 D103 -2.25767 0.00000 -0.00002 0.00009 0.00007 -2.25760 D104 1.97705 0.00000 -0.00002 0.00009 0.00007 1.97712 D105 -0.01958 0.00000 -0.00002 0.00008 0.00006 -0.01952 D106 1.05890 0.00000 -0.00001 0.00010 0.00009 1.05900 D107 -0.98955 0.00000 -0.00001 0.00010 0.00009 -0.98946 D108 -2.98618 0.00000 -0.00001 0.00009 0.00008 -2.98610 D109 -0.74713 0.00000 -0.00008 -0.00006 -0.00013 -0.74727 D110 1.37534 0.00000 -0.00007 -0.00013 -0.00019 1.37514 D111 -2.84065 0.00000 -0.00007 -0.00014 -0.00020 -2.84085 D112 1.95335 0.00000 0.00001 0.00012 0.00013 1.95348 D113 -0.84842 0.00000 0.00002 0.00010 0.00012 -0.84830 D114 -0.14837 0.00001 0.00003 0.00018 0.00020 -0.14816 D115 -2.95014 0.00001 0.00004 0.00016 0.00020 -2.94995 D116 -2.32175 0.00000 0.00003 0.00010 0.00013 -2.32162 D117 1.15966 0.00000 0.00003 0.00009 0.00012 1.15978 D118 -1.24404 -0.00001 -0.00001 -0.00002 -0.00003 -1.24407 D119 0.87005 0.00000 0.00000 0.00001 0.00001 0.87006 D120 2.95373 0.00000 0.00000 0.00003 0.00003 2.95376 D121 0.88728 -0.00001 -0.00004 -0.00005 -0.00009 0.88719 D122 3.00137 -0.00001 -0.00003 -0.00002 -0.00006 3.00131 D123 -1.19813 -0.00001 -0.00003 -0.00001 -0.00004 -1.19817 D124 2.99437 -0.00001 -0.00002 -0.00007 -0.00010 2.99428 D125 -1.17472 0.00000 -0.00002 -0.00004 -0.00006 -1.17478 D126 0.90897 0.00000 -0.00002 -0.00003 -0.00004 0.90892 D127 0.93137 0.00000 -0.00003 0.00024 0.00021 0.93158 D128 3.03523 0.00000 -0.00003 0.00020 0.00017 3.03540 D129 -1.17578 0.00000 -0.00002 0.00023 0.00021 -1.17557 D130 -0.98170 0.00000 0.00000 0.00027 0.00027 -0.98143 D131 1.12216 0.00000 0.00000 0.00023 0.00023 1.12239 D132 -3.08885 0.00000 0.00000 0.00027 0.00027 -3.08858 D133 -3.12395 0.00000 -0.00002 0.00032 0.00030 -3.12366 D134 -1.02010 0.00000 -0.00002 0.00028 0.00026 -1.01983 D135 1.05208 0.00000 -0.00002 0.00032 0.00030 1.05238 D136 -2.93002 0.00000 0.00000 -0.00016 -0.00016 -2.93018 D137 1.28169 0.00000 0.00001 -0.00017 -0.00017 1.28152 D138 -0.81747 0.00000 0.00001 -0.00019 -0.00018 -0.81765 D139 -1.08934 0.00000 0.00001 -0.00014 -0.00013 -1.08947 D140 3.12237 0.00000 0.00002 -0.00015 -0.00014 3.12223 D141 1.02321 0.00000 0.00002 -0.00016 -0.00015 1.02306 D142 1.09223 0.00000 0.00002 -0.00020 -0.00018 1.09205 D143 -0.97924 0.00000 0.00002 -0.00021 -0.00019 -0.97943 D144 -3.07840 0.00000 0.00002 -0.00022 -0.00020 -3.07860 D145 1.27271 0.00000 0.00001 -0.00007 -0.00007 1.27264 D146 -0.74669 0.00000 0.00000 -0.00009 -0.00009 -0.74678 D147 -2.88962 -0.00001 0.00000 -0.00014 -0.00014 -2.88976 D148 -2.98868 0.00001 0.00001 -0.00003 -0.00002 -2.98870 D149 1.27511 0.00000 0.00000 -0.00005 -0.00004 1.27507 D150 -0.86782 0.00000 0.00000 -0.00009 -0.00009 -0.86791 D151 -0.98461 0.00000 0.00000 -0.00005 -0.00005 -0.98466 D152 -3.00401 0.00000 -0.00001 -0.00006 -0.00007 -3.00408 D153 1.13625 0.00000 -0.00001 -0.00011 -0.00012 1.13613 D154 -2.58702 0.00000 0.00000 -0.00007 -0.00007 -2.58709 D155 0.14322 0.00000 -0.00001 -0.00005 -0.00006 0.14317 D156 0.34041 0.00000 0.00000 -0.00006 -0.00006 0.34035 D157 3.07066 0.00000 -0.00001 -0.00004 -0.00005 3.07061 D158 2.61715 0.00000 -0.00002 -0.00010 -0.00013 2.61702 D159 -1.58071 0.00000 -0.00002 -0.00011 -0.00013 -1.58084 D160 0.50365 -0.00001 -0.00002 -0.00018 -0.00021 0.50345 D161 -0.16576 0.00000 -0.00001 -0.00010 -0.00011 -0.16587 D162 1.91957 0.00000 -0.00001 -0.00011 -0.00012 1.91945 D163 -2.27925 0.00000 -0.00001 -0.00019 -0.00020 -2.27945 D164 2.18041 0.00000 0.00002 0.00011 0.00013 2.18055 D165 -1.99526 0.00000 0.00002 0.00007 0.00010 -1.99516 D166 0.07625 0.00000 0.00002 0.00017 0.00019 0.07645 D167 0.06265 0.00000 0.00002 0.00005 0.00007 0.06272 D168 2.17017 0.00000 0.00002 0.00001 0.00003 2.17020 D169 -2.04151 0.00000 0.00002 0.00011 0.00013 -2.04138 D170 -2.03607 0.00000 0.00003 0.00001 0.00004 -2.03604 D171 0.07144 0.00000 0.00003 -0.00003 0.00000 0.07144 D172 2.14295 0.00000 0.00002 0.00007 0.00010 2.14305 D173 -0.60264 0.00000 -0.00001 -0.00012 -0.00014 -0.60278 D174 1.52898 -0.00001 -0.00002 -0.00014 -0.00016 1.52882 D175 -2.66500 0.00000 -0.00001 -0.00010 -0.00011 -2.66512 D176 -2.70352 0.00000 -0.00002 -0.00005 -0.00007 -2.70359 D177 -0.57190 0.00000 -0.00002 -0.00006 -0.00009 -0.57198 D178 1.51731 0.00000 -0.00002 -0.00003 -0.00005 1.51726 D179 1.48425 0.00000 -0.00001 -0.00010 -0.00012 1.48413 D180 -2.66731 -0.00001 -0.00002 -0.00011 -0.00014 -2.66745 D181 -0.57811 0.00000 -0.00002 -0.00008 -0.00010 -0.57820 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001257 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-4.078560D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5621 -DE/DX = 0.0 ! ! R2 R(1,6) 1.6088 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5498 -DE/DX = 0.0 ! ! R5 R(2,3) 1.542 -DE/DX = 0.0 ! ! R6 R(2,9) 1.8889 -DE/DX = 0.0 ! ! R7 R(2,20) 1.8713 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5447 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0924 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5344 -DE/DX = 0.0 ! ! R12 R(4,13) 1.095 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0949 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5566 -DE/DX = 0.0 ! ! R15 R(5,15) 1.0909 -DE/DX = 0.0 ! ! R16 R(5,16) 1.0968 -DE/DX = 0.0 ! ! R17 R(6,17) 1.5395 -DE/DX = 0.0 ! ! R18 R(6,18) 1.5646 -DE/DX = 0.0 ! ! R19 R(8,30) 1.0911 -DE/DX = 0.0 ! ! R20 R(8,31) 1.0951 -DE/DX = 0.0 ! ! R21 R(8,32) 1.5007 -DE/DX = 0.0 ! ! R22 R(9,10) 1.8354 -DE/DX = 0.0 ! ! R23 R(10,19) 1.523 -DE/DX = 0.0 ! ! R24 R(10,22) 1.0926 -DE/DX = 0.0 ! ! R25 R(10,23) 1.0942 -DE/DX = 0.0 ! ! R26 R(17,26) 1.0932 -DE/DX = 0.0 ! ! R27 R(17,29) 1.0947 -DE/DX = 0.0 ! ! R28 R(17,35) 1.0925 -DE/DX = 0.0 ! ! R29 R(18,27) 1.2245 -DE/DX = 0.0 ! ! R30 R(18,28) 1.5446 -DE/DX = 0.0 ! ! R31 R(19,20) 1.8312 -DE/DX = 0.0 ! ! R32 R(19,24) 1.0925 -DE/DX = 0.0 ! ! R33 R(19,25) 1.094 -DE/DX = 0.0 ! ! R34 R(21,33) 1.5255 -DE/DX = 0.0 ! ! R35 R(21,42) 1.5743 -DE/DX = 0.0 ! ! R36 R(21,46) 1.5315 -DE/DX = 0.0 ! ! R37 R(21,50) 1.5477 -DE/DX = 0.0 ! ! R38 R(28,42) 1.5642 -DE/DX = 0.0 ! ! R39 R(28,43) 1.0973 -DE/DX = 0.0 ! ! R40 R(28,44) 1.0887 -DE/DX = 0.0 ! ! R41 R(32,33) 1.3398 -DE/DX = 0.0 ! ! R42 R(32,34) 1.0893 -DE/DX = 0.0 ! ! R43 R(33,36) 1.5178 -DE/DX = 0.0 ! ! R44 R(36,37) 1.0892 -DE/DX = 0.0 ! ! R45 R(36,38) 1.0966 -DE/DX = 0.0 ! ! R46 R(36,39) 1.5599 -DE/DX = 0.0 ! ! R47 R(39,40) 1.0896 -DE/DX = 0.0 ! ! R48 R(39,41) 1.0931 -DE/DX = 0.0 ! ! R49 R(39,42) 1.5504 -DE/DX = 0.0 ! ! R50 R(42,45) 1.0969 -DE/DX = 0.0 ! ! R51 R(46,47) 1.0896 -DE/DX = 0.0 ! ! R52 R(46,48) 1.0952 -DE/DX = 0.0 ! ! R53 R(46,49) 1.0952 -DE/DX = 0.0 ! ! R54 R(50,51) 1.0957 -DE/DX = 0.0 ! ! R55 R(50,52) 1.0949 -DE/DX = 0.0 ! ! R56 R(50,53) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.6122 -DE/DX = 0.0 ! ! A2 A(2,1,7) 103.028 -DE/DX = 0.0 ! ! A3 A(2,1,8) 113.7939 -DE/DX = 0.0 ! ! A4 A(6,1,7) 104.0458 -DE/DX = 0.0 ! ! A5 A(6,1,8) 115.478 -DE/DX = 0.0 ! ! A6 A(7,1,8) 105.0852 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.7216 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.2019 -DE/DX = 0.0 ! ! A9 A(1,2,20) 114.5537 -DE/DX = 0.0 ! ! A10 A(3,2,9) 107.4386 -DE/DX = 0.0 ! ! A11 A(3,2,20) 109.7936 -DE/DX = 0.0 ! ! A12 A(9,2,20) 106.85 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.9187 -DE/DX = 0.0 ! ! A14 A(2,3,11) 106.3347 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.2667 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.506 -DE/DX = 0.0 ! ! A17 A(4,3,12) 110.9928 -DE/DX = 0.0 ! ! A18 A(11,3,12) 106.4577 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.7381 -DE/DX = 0.0 ! ! A20 A(3,4,13) 110.0308 -DE/DX = 0.0 ! ! A21 A(3,4,14) 108.7995 -DE/DX = 0.0 ! ! A22 A(5,4,13) 108.1967 -DE/DX = 0.0 ! ! A23 A(5,4,14) 110.6114 -DE/DX = 0.0 ! ! A24 A(13,4,14) 106.2633 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.4049 -DE/DX = 0.0 ! ! A26 A(4,5,15) 109.9316 -DE/DX = 0.0 ! ! A27 A(4,5,16) 109.6987 -DE/DX = 0.0 ! ! A28 A(6,5,15) 107.4442 -DE/DX = 0.0 ! ! A29 A(6,5,16) 108.8698 -DE/DX = 0.0 ! ! A30 A(15,5,16) 106.147 -DE/DX = 0.0 ! ! A31 A(1,6,5) 110.8586 -DE/DX = 0.0 ! ! A32 A(1,6,17) 108.2886 -DE/DX = 0.0 ! ! A33 A(1,6,18) 112.687 -DE/DX = 0.0 ! ! A34 A(5,6,17) 108.8743 -DE/DX = 0.0 ! ! A35 A(5,6,18) 103.3093 -DE/DX = 0.0 ! ! A36 A(17,6,18) 112.726 -DE/DX = 0.0 ! ! A37 A(1,8,30) 110.2877 -DE/DX = 0.0 ! ! A38 A(1,8,31) 107.5488 -DE/DX = 0.0 ! ! A39 A(1,8,32) 107.5648 -DE/DX = 0.0 ! ! A40 A(30,8,31) 107.8222 -DE/DX = 0.0 ! ! A41 A(30,8,32) 111.9561 -DE/DX = 0.0 ! ! A42 A(31,8,32) 111.5824 -DE/DX = 0.0 ! ! A43 A(2,9,10) 98.7324 -DE/DX = 0.0 ! ! A44 A(9,10,19) 108.0246 -DE/DX = 0.0 ! ! A45 A(9,10,22) 109.9882 -DE/DX = 0.0 ! ! A46 A(9,10,23) 107.271 -DE/DX = 0.0 ! ! A47 A(19,10,22) 110.8791 -DE/DX = 0.0 ! ! A48 A(19,10,23) 111.4609 -DE/DX = 0.0 ! ! A49 A(22,10,23) 109.1417 -DE/DX = 0.0 ! ! A50 A(6,17,26) 110.4151 -DE/DX = 0.0 ! ! A51 A(6,17,29) 111.6021 -DE/DX = 0.0 ! ! A52 A(6,17,35) 111.777 -DE/DX = 0.0 ! ! A53 A(26,17,29) 107.3313 -DE/DX = 0.0 ! ! A54 A(26,17,35) 107.0141 -DE/DX = 0.0 ! ! A55 A(29,17,35) 108.4901 -DE/DX = 0.0 ! ! A56 A(6,18,27) 117.0744 -DE/DX = 0.0 ! ! A57 A(6,18,28) 123.7151 -DE/DX = 0.0 ! ! A58 A(27,18,28) 118.4898 -DE/DX = 0.0 ! ! A59 A(10,19,20) 107.5652 -DE/DX = 0.0 ! ! A60 A(10,19,24) 111.3549 -DE/DX = 0.0 ! ! A61 A(10,19,25) 111.4545 -DE/DX = 0.0 ! ! A62 A(20,19,24) 110.2745 -DE/DX = 0.0 ! ! A63 A(20,19,25) 107.1561 -DE/DX = 0.0 ! ! A64 A(24,19,25) 108.9452 -DE/DX = 0.0 ! ! A65 A(2,20,19) 97.2767 -DE/DX = 0.0 ! ! A66 A(33,21,42) 95.2198 -DE/DX = 0.0 ! ! A67 A(33,21,46) 116.4399 -DE/DX = 0.0 ! ! A68 A(33,21,50) 113.1685 -DE/DX = 0.0 ! ! A69 A(42,21,46) 114.2665 -DE/DX = 0.0 ! ! A70 A(42,21,50) 110.605 -DE/DX = 0.0 ! ! A71 A(46,21,50) 106.9405 -DE/DX = 0.0 ! ! A72 A(18,28,42) 117.8792 -DE/DX = 0.0 ! ! A73 A(18,28,43) 103.6781 -DE/DX = 0.0 ! ! A74 A(18,28,44) 111.8439 -DE/DX = 0.0 ! ! A75 A(42,28,43) 106.514 -DE/DX = 0.0 ! ! A76 A(42,28,44) 109.4981 -DE/DX = 0.0 ! ! A77 A(43,28,44) 106.5327 -DE/DX = 0.0 ! ! A78 A(8,32,33) 127.6923 -DE/DX = 0.0 ! ! A79 A(8,32,34) 113.7827 -DE/DX = 0.0 ! ! A80 A(33,32,34) 117.5172 -DE/DX = 0.0 ! ! A81 A(21,33,32) 122.7964 -DE/DX = 0.0 ! ! A82 A(21,33,36) 106.7754 -DE/DX = 0.0 ! ! A83 A(32,33,36) 127.0471 -DE/DX = 0.0 ! ! A84 A(33,36,37) 112.3902 -DE/DX = 0.0 ! ! A85 A(33,36,38) 110.1207 -DE/DX = 0.0 ! ! A86 A(33,36,39) 103.5414 -DE/DX = 0.0 ! ! A87 A(37,36,38) 107.231 -DE/DX = 0.0 ! ! A88 A(37,36,39) 112.0273 -DE/DX = 0.0 ! ! A89 A(38,36,39) 111.5882 -DE/DX = 0.0 ! ! A90 A(36,39,40) 111.5208 -DE/DX = 0.0 ! ! A91 A(36,39,41) 111.5164 -DE/DX = 0.0 ! ! A92 A(36,39,42) 103.8572 -DE/DX = 0.0 ! ! A93 A(40,39,41) 107.9374 -DE/DX = 0.0 ! ! A94 A(40,39,42) 111.7997 -DE/DX = 0.0 ! ! A95 A(41,39,42) 110.2281 -DE/DX = 0.0 ! ! A96 A(21,42,28) 113.5097 -DE/DX = 0.0 ! ! A97 A(21,42,39) 102.6494 -DE/DX = 0.0 ! ! A98 A(21,42,45) 110.2027 -DE/DX = 0.0 ! ! A99 A(28,42,39) 112.036 -DE/DX = 0.0 ! ! A100 A(28,42,45) 106.6074 -DE/DX = 0.0 ! ! A101 A(39,42,45) 111.9444 -DE/DX = 0.0 ! ! A102 A(21,46,47) 113.2947 -DE/DX = 0.0 ! ! A103 A(21,46,48) 109.9376 -DE/DX = 0.0 ! ! A104 A(21,46,49) 110.6267 -DE/DX = 0.0 ! ! A105 A(47,46,48) 107.6934 -DE/DX = 0.0 ! ! A106 A(47,46,49) 107.4544 -DE/DX = 0.0 ! ! A107 A(48,46,49) 107.6224 -DE/DX = 0.0 ! ! A108 A(21,50,51) 110.2668 -DE/DX = 0.0 ! ! A109 A(21,50,52) 109.7808 -DE/DX = 0.0 ! ! A110 A(21,50,53) 113.5652 -DE/DX = 0.0 ! ! A111 A(51,50,52) 107.8488 -DE/DX = 0.0 ! ! A112 A(51,50,53) 107.7517 -DE/DX = 0.0 ! ! A113 A(52,50,53) 107.4286 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.1523 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 160.0887 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -80.8532 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -68.7496 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 48.1867 -DE/DX = 0.0 ! ! D6 D(7,1,2,20) 167.2449 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 178.0488 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -65.0149 -DE/DX = 0.0 ! ! D9 D(8,1,2,20) 54.0433 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 11.4553 -DE/DX = 0.0 ! ! D11 D(2,1,6,17) -107.9201 -DE/DX = 0.0 ! ! D12 D(2,1,6,18) 126.6884 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) 122.738 -DE/DX = 0.0 ! ! D14 D(7,1,6,17) 3.3627 -DE/DX = 0.0 ! ! D15 D(7,1,6,18) -122.0288 -DE/DX = 0.0 ! ! D16 D(8,1,6,5) -122.6553 -DE/DX = 0.0 ! ! D17 D(8,1,6,17) 117.9694 -DE/DX = 0.0 ! ! D18 D(8,1,6,18) -7.4221 -DE/DX = 0.0 ! ! D19 D(2,1,8,30) -68.5473 -DE/DX = 0.0 ! ! D20 D(2,1,8,31) 48.784 -DE/DX = 0.0 ! ! D21 D(2,1,8,32) 169.0996 -DE/DX = 0.0 ! ! D22 D(6,1,8,30) 65.4808 -DE/DX = 0.0 ! ! D23 D(6,1,8,31) -177.1878 -DE/DX = 0.0 ! ! D24 D(6,1,8,32) -56.8723 -DE/DX = 0.0 ! ! D25 D(7,1,8,30) 179.4896 -DE/DX = 0.0 ! ! D26 D(7,1,8,31) -63.179 -DE/DX = 0.0 ! ! D27 D(7,1,8,32) 57.1365 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) -61.079 -DE/DX = 0.0 ! ! D29 D(1,2,3,11) 59.6266 -DE/DX = 0.0 ! ! D30 D(1,2,3,12) 174.1575 -DE/DX = 0.0 ! ! D31 D(9,2,3,4) -178.4934 -DE/DX = 0.0 ! ! D32 D(9,2,3,11) -57.7878 -DE/DX = 0.0 ! ! D33 D(9,2,3,12) 56.7431 -DE/DX = 0.0 ! ! D34 D(20,2,3,4) 65.6601 -DE/DX = 0.0 ! ! D35 D(20,2,3,11) -173.6343 -DE/DX = 0.0 ! ! D36 D(20,2,3,12) -59.1034 -DE/DX = 0.0 ! ! D37 D(1,2,9,10) 127.2733 -DE/DX = 0.0 ! ! D38 D(3,2,9,10) -114.3265 -DE/DX = 0.0 ! ! D39 D(20,2,9,10) 3.449 -DE/DX = 0.0 ! ! D40 D(1,2,20,19) -99.9314 -DE/DX = 0.0 ! ! D41 D(3,2,20,19) 136.1015 -DE/DX = 0.0 ! ! D42 D(9,2,20,19) 19.8833 -DE/DX = 0.0 ! ! D43 D(2,3,4,5) 19.4009 -DE/DX = 0.0 ! ! D44 D(2,3,4,13) -101.4755 -DE/DX = 0.0 ! ! D45 D(2,3,4,14) 142.485 -DE/DX = 0.0 ! ! D46 D(11,3,4,5) -99.5145 -DE/DX = 0.0 ! ! D47 D(11,3,4,13) 139.6091 -DE/DX = 0.0 ! ! D48 D(11,3,4,14) 23.5696 -DE/DX = 0.0 ! ! D49 D(12,3,4,5) 143.2369 -DE/DX = 0.0 ! ! D50 D(12,3,4,13) 22.3605 -DE/DX = 0.0 ! ! D51 D(12,3,4,14) -93.679 -DE/DX = 0.0 ! ! D52 D(3,4,5,6) 38.8833 -DE/DX = 0.0 ! ! D53 D(3,4,5,15) -82.0937 -DE/DX = 0.0 ! ! D54 D(3,4,5,16) 161.5446 -DE/DX = 0.0 ! ! D55 D(13,4,5,6) 160.8011 -DE/DX = 0.0 ! ! D56 D(13,4,5,15) 39.8242 -DE/DX = 0.0 ! ! D57 D(13,4,5,16) -76.5375 -DE/DX = 0.0 ! ! D58 D(14,4,5,6) -83.185 -DE/DX = 0.0 ! ! D59 D(14,4,5,15) 155.838 -DE/DX = 0.0 ! ! D60 D(14,4,5,16) 39.4763 -DE/DX = 0.0 ! ! D61 D(4,5,6,1) -54.561 -DE/DX = 0.0 ! ! D62 D(4,5,6,17) 64.462 -DE/DX = 0.0 ! ! D63 D(4,5,6,18) -175.5102 -DE/DX = 0.0 ! ! D64 D(15,5,6,1) 67.7805 -DE/DX = 0.0 ! ! D65 D(15,5,6,17) -173.1965 -DE/DX = 0.0 ! ! D66 D(15,5,6,18) -53.1687 -DE/DX = 0.0 ! ! D67 D(16,5,6,1) -177.671 -DE/DX = 0.0 ! ! D68 D(16,5,6,17) -58.6479 -DE/DX = 0.0 ! ! D69 D(16,5,6,18) 61.3799 -DE/DX = 0.0 ! ! D70 D(1,6,17,26) 58.7954 -DE/DX = 0.0 ! ! D71 D(1,6,17,29) 178.0869 -DE/DX = 0.0 ! ! D72 D(1,6,17,35) -60.2109 -DE/DX = 0.0 ! ! D73 D(5,6,17,26) -61.8221 -DE/DX = 0.0 ! ! D74 D(5,6,17,29) 57.4694 -DE/DX = 0.0 ! ! D75 D(5,6,17,35) 179.1716 -DE/DX = 0.0 ! ! D76 D(18,6,17,26) -175.836 -DE/DX = 0.0 ! ! D77 D(18,6,17,29) -56.5446 -DE/DX = 0.0 ! ! D78 D(18,6,17,35) 65.1576 -DE/DX = 0.0 ! ! D79 D(1,6,18,27) -68.7589 -DE/DX = 0.0 ! ! D80 D(1,6,18,28) 121.1361 -DE/DX = 0.0 ! ! D81 D(5,6,18,27) 50.9417 -DE/DX = 0.0 ! ! D82 D(5,6,18,28) -119.1633 -DE/DX = 0.0 ! ! D83 D(17,6,18,27) 168.2955 -DE/DX = 0.0 ! ! D84 D(17,6,18,28) -1.8095 -DE/DX = 0.0 ! ! D85 D(1,8,32,33) 119.149 -DE/DX = 0.0 ! ! D86 D(1,8,32,34) -48.9646 -DE/DX = 0.0 ! ! D87 D(30,8,32,33) -2.1659 -DE/DX = 0.0 ! ! D88 D(30,8,32,34) -170.2795 -DE/DX = 0.0 ! ! D89 D(31,8,32,33) -123.1198 -DE/DX = 0.0 ! ! D90 D(31,8,32,34) 68.7666 -DE/DX = 0.0 ! ! D91 D(2,9,10,19) -32.0039 -DE/DX = 0.0 ! ! D92 D(2,9,10,22) 89.1389 -DE/DX = 0.0 ! ! D93 D(2,9,10,23) -152.2744 -DE/DX = 0.0 ! ! D94 D(9,10,19,20) 49.4267 -DE/DX = 0.0 ! ! D95 D(9,10,19,24) -71.5057 -DE/DX = 0.0 ! ! D96 D(9,10,19,25) 166.61 -DE/DX = 0.0 ! ! D97 D(22,10,19,20) -71.1607 -DE/DX = 0.0 ! ! D98 D(22,10,19,24) 167.9069 -DE/DX = 0.0 ! ! D99 D(22,10,19,25) 46.0226 -DE/DX = 0.0 ! ! D100 D(23,10,19,20) 167.0329 -DE/DX = 0.0 ! ! D101 D(23,10,19,24) 46.1006 -DE/DX = 0.0 ! ! D102 D(23,10,19,25) -75.7837 -DE/DX = 0.0 ! ! D103 D(6,18,28,42) -129.3552 -DE/DX = 0.0 ! ! D104 D(6,18,28,43) 113.2769 -DE/DX = 0.0 ! ! D105 D(6,18,28,44) -1.1216 -DE/DX = 0.0 ! ! D106 D(27,18,28,42) 60.6708 -DE/DX = 0.0 ! ! D107 D(27,18,28,43) -56.6972 -DE/DX = 0.0 ! ! D108 D(27,18,28,44) -171.0957 -DE/DX = 0.0 ! ! D109 D(10,19,20,2) -42.8076 -DE/DX = 0.0 ! ! D110 D(24,19,20,2) 78.8011 -DE/DX = 0.0 ! ! D111 D(25,19,20,2) -162.7572 -DE/DX = 0.0 ! ! D112 D(42,21,33,32) 111.9189 -DE/DX = 0.0 ! ! D113 D(42,21,33,36) -48.611 -DE/DX = 0.0 ! ! D114 D(46,21,33,32) -8.5009 -DE/DX = 0.0 ! ! D115 D(46,21,33,36) -169.0308 -DE/DX = 0.0 ! ! D116 D(50,21,33,32) -133.0263 -DE/DX = 0.0 ! ! D117 D(50,21,33,36) 66.4438 -DE/DX = 0.0 ! ! D118 D(33,21,42,28) -71.2785 -DE/DX = 0.0 ! ! D119 D(33,21,42,39) 49.8501 -DE/DX = 0.0 ! ! D120 D(33,21,42,45) 169.2365 -DE/DX = 0.0 ! ! D121 D(46,21,42,28) 50.8373 -DE/DX = 0.0 ! ! D122 D(46,21,42,39) 171.9659 -DE/DX = 0.0 ! ! D123 D(46,21,42,45) -68.6477 -DE/DX = 0.0 ! ! D124 D(50,21,42,28) 171.565 -DE/DX = 0.0 ! ! D125 D(50,21,42,39) -67.3065 -DE/DX = 0.0 ! ! D126 D(50,21,42,45) 52.08 -DE/DX = 0.0 ! ! D127 D(33,21,46,47) 53.3636 -DE/DX = 0.0 ! ! D128 D(33,21,46,48) 173.9058 -DE/DX = 0.0 ! ! D129 D(33,21,46,49) -67.367 -DE/DX = 0.0 ! ! D130 D(42,21,46,47) -56.2473 -DE/DX = 0.0 ! ! D131 D(42,21,46,48) 64.2949 -DE/DX = 0.0 ! ! D132 D(42,21,46,49) -176.9779 -DE/DX = 0.0 ! ! D133 D(50,21,46,47) -178.9894 -DE/DX = 0.0 ! ! D134 D(50,21,46,48) -58.4472 -DE/DX = 0.0 ! ! D135 D(50,21,46,49) 60.28 -DE/DX = 0.0 ! ! D136 D(33,21,50,51) -167.878 -DE/DX = 0.0 ! ! D137 D(33,21,50,52) 73.4353 -DE/DX = 0.0 ! ! D138 D(33,21,50,53) -46.8378 -DE/DX = 0.0 ! ! D139 D(42,21,50,51) -62.4148 -DE/DX = 0.0 ! ! D140 D(42,21,50,52) 178.8985 -DE/DX = 0.0 ! ! D141 D(42,21,50,53) 58.6254 -DE/DX = 0.0 ! ! D142 D(46,21,50,51) 62.5804 -DE/DX = 0.0 ! ! D143 D(46,21,50,52) -56.1064 -DE/DX = 0.0 ! ! D144 D(46,21,50,53) -176.3794 -DE/DX = 0.0 ! ! D145 D(18,28,42,21) 72.9208 -DE/DX = 0.0 ! ! D146 D(18,28,42,39) -42.782 -DE/DX = 0.0 ! ! D147 D(18,28,42,45) -165.5628 -DE/DX = 0.0 ! ! D148 D(43,28,42,21) -171.2388 -DE/DX = 0.0 ! ! D149 D(43,28,42,39) 73.0584 -DE/DX = 0.0 ! ! D150 D(43,28,42,45) -49.7224 -DE/DX = 0.0 ! ! D151 D(44,28,42,21) -56.4143 -DE/DX = 0.0 ! ! D152 D(44,28,42,39) -172.117 -DE/DX = 0.0 ! ! D153 D(44,28,42,45) 65.1021 -DE/DX = 0.0 ! ! D154 D(8,32,33,21) -148.2255 -DE/DX = 0.0 ! ! D155 D(8,32,33,36) 8.2062 -DE/DX = 0.0 ! ! D156 D(34,32,33,21) 19.5042 -DE/DX = 0.0 ! ! D157 D(34,32,33,36) 175.9359 -DE/DX = 0.0 ! ! D158 D(21,33,36,37) 149.9514 -DE/DX = 0.0 ! ! D159 D(21,33,36,38) -90.568 -DE/DX = 0.0 ! ! D160 D(21,33,36,39) 28.8572 -DE/DX = 0.0 ! ! D161 D(32,33,36,37) -9.4972 -DE/DX = 0.0 ! ! D162 D(32,33,36,38) 109.9834 -DE/DX = 0.0 ! ! D163 D(32,33,36,39) -130.5914 -DE/DX = 0.0 ! ! D164 D(33,36,39,40) 124.9284 -DE/DX = 0.0 ! ! D165 D(33,36,39,41) -114.3199 -DE/DX = 0.0 ! ! D166 D(33,36,39,42) 4.3689 -DE/DX = 0.0 ! ! D167 D(37,36,39,40) 3.5897 -DE/DX = 0.0 ! ! D168 D(37,36,39,41) 124.3414 -DE/DX = 0.0 ! ! D169 D(37,36,39,42) -116.9698 -DE/DX = 0.0 ! ! D170 D(38,36,39,40) -116.6584 -DE/DX = 0.0 ! ! D171 D(38,36,39,41) 4.0933 -DE/DX = 0.0 ! ! D172 D(38,36,39,42) 122.7821 -DE/DX = 0.0 ! ! D173 D(36,39,42,21) -34.529 -DE/DX = 0.0 ! ! D174 D(36,39,42,28) 87.604 -DE/DX = 0.0 ! ! D175 D(36,39,42,45) -152.6934 -DE/DX = 0.0 ! ! D176 D(40,39,42,21) -154.9003 -DE/DX = 0.0 ! ! D177 D(40,39,42,28) -32.7673 -DE/DX = 0.0 ! ! D178 D(40,39,42,45) 86.9353 -DE/DX = 0.0 ! ! D179 D(41,39,42,21) 85.0413 -DE/DX = 0.0 ! ! D180 D(41,39,42,28) -152.8256 -DE/DX = 0.0 ! ! D181 D(41,39,42,45) -33.1231 -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 -0.874487 0.142893 -0.637099 2 6 0 -2.408083 0.171984 -0.341565 3 6 0 -2.976504 1.565324 -0.678054 4 6 0 -2.355622 2.711781 0.150365 5 6 0 -1.008532 2.328463 0.777104 6 6 0 -0.097042 1.460165 -0.138470 7 1 0 -0.832196 0.207141 -1.733131 8 6 0 -0.195450 -1.205134 -0.285587 9 16 0 -3.252533 -1.074448 -1.482266 10 6 0 -4.178396 -2.027879 -0.216459 11 1 0 -2.774427 1.731897 -1.742585 12 1 0 -4.063261 1.547361 -0.568444 13 1 0 -3.036974 3.003783 0.956274 14 1 0 -2.245462 3.591660 -0.491931 15 1 0 -1.173073 1.769520 1.699373 16 1 0 -0.462528 3.235590 1.063480 17 6 0 0.296936 2.286253 -1.376385 18 6 0 1.124906 1.128123 0.780554 19 6 0 -3.358770 -2.026759 1.067190 20 16 0 -2.871412 -0.295263 1.410176 21 6 0 3.625722 -0.575145 -0.678668 22 1 0 -5.159566 -1.576136 -0.052357 23 1 0 -4.310825 -3.041739 -0.605974 24 1 0 -2.472148 -2.658132 0.973616 25 1 0 -3.951053 -2.370358 1.920436 26 1 0 -0.591894 2.559103 -1.951425 27 8 0 0.880047 0.670267 1.889551 28 6 0 2.577179 1.544865 0.459747 29 1 0 0.802262 3.216092 -1.096279 30 1 0 -0.183278 -1.352038 0.795502 31 1 0 -0.800904 -2.004467 -0.725648 32 6 0 1.189122 -1.179193 -0.863966 33 6 0 2.353174 -1.271770 -0.207088 34 1 0 1.223471 -0.869171 -1.907607 35 1 0 0.951507 1.724604 -2.046912 36 6 0 2.550659 -1.597165 1.262190 37 1 0 1.612953 -1.599042 1.816416 38 1 0 2.994554 -2.593884 1.371452 39 6 0 3.520262 -0.479713 1.756652 40 1 0 3.108644 0.057587 2.610481 41 1 0 4.488547 -0.891335 2.052895 42 6 0 3.685075 0.442307 0.521186 43 1 0 2.817679 2.272783 1.244811 44 1 0 2.646075 2.076853 -0.487642 45 1 0 4.648780 0.966178 0.526303 46 6 0 3.570667 0.083411 -2.060204 47 1 0 2.737901 0.776701 -2.174174 48 1 0 4.495235 0.640418 -2.245513 49 1 0 3.477067 -0.674373 -2.845390 50 6 0 4.865916 -1.501033 -0.669534 51 1 0 5.780096 -0.912306 -0.804676 52 1 0 4.801270 -2.215193 -1.496972 53 1 0 4.973895 -2.076527 0.251206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4337791 0.1600422 0.1483454 ********************************************************************** 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 -- -88.87480 -88.87466 -19.12985 -10.27155 -10.25564 Alpha occ. eigenvalues -- -10.22315 -10.22278 -10.20751 -10.20417 -10.19680 Alpha occ. eigenvalues -- -10.19301 -10.18856 -10.18692 -10.18353 -10.18148 Alpha occ. eigenvalues -- -10.17837 -10.17805 -10.17705 -10.17580 -10.17345 Alpha occ. eigenvalues -- -10.17146 -10.17144 -10.17132 -7.93578 -7.93563 Alpha occ. eigenvalues -- -5.90097 -5.90078 -5.89739 -5.89728 -5.89025 Alpha occ. eigenvalues -- -5.89015 -1.03288 -0.86587 -0.85730 -0.82483 Alpha occ. eigenvalues -- -0.78725 -0.77561 -0.75680 -0.75181 -0.73081 Alpha occ. eigenvalues -- -0.72534 -0.70176 -0.67746 -0.67532 -0.65150 Alpha occ. eigenvalues -- -0.64297 -0.61674 -0.59278 -0.59099 -0.58230 Alpha occ. eigenvalues -- -0.55090 -0.51899 -0.50483 -0.49109 -0.48333 Alpha occ. eigenvalues -- -0.47737 -0.47380 -0.46652 -0.46070 -0.45705 Alpha occ. eigenvalues -- -0.44582 -0.44549 -0.42745 -0.42640 -0.42091 Alpha occ. eigenvalues -- -0.41427 -0.40627 -0.39598 -0.39472 -0.38838 Alpha occ. eigenvalues -- -0.38467 -0.37945 -0.37810 -0.37420 -0.36779 Alpha occ. eigenvalues -- -0.36445 -0.35981 -0.35273 -0.34898 -0.34613 Alpha occ. eigenvalues -- -0.34470 -0.33189 -0.33072 -0.32435 -0.31858 Alpha occ. eigenvalues -- -0.31425 -0.31225 -0.30333 -0.30158 -0.29076 Alpha occ. eigenvalues -- -0.28693 -0.23803 -0.23472 -0.22818 -0.22183 Alpha virt. eigenvalues -- -0.01668 -0.00072 0.01992 0.04274 0.06382 Alpha virt. eigenvalues -- 0.06635 0.08143 0.09251 0.10152 0.10975 Alpha virt. eigenvalues -- 0.11489 0.12143 0.12356 0.12475 0.13226 Alpha virt. eigenvalues -- 0.13734 0.13776 0.14255 0.14989 0.15280 Alpha virt. eigenvalues -- 0.15766 0.16335 0.16963 0.17515 0.17824 Alpha virt. eigenvalues -- 0.18228 0.18512 0.18888 0.19273 0.19521 Alpha virt. eigenvalues -- 0.19577 0.20052 0.20716 0.21369 0.21695 Alpha virt. eigenvalues -- 0.21946 0.22373 0.22462 0.23210 0.23569 Alpha virt. eigenvalues -- 0.24069 0.24427 0.25411 0.25568 0.26162 Alpha virt. eigenvalues -- 0.26738 0.27442 0.28314 0.29089 0.30169 Alpha virt. eigenvalues -- 0.30450 0.31678 0.32114 0.33640 0.34824 Alpha virt. eigenvalues -- 0.35280 0.36623 0.37682 0.38851 0.39876 Alpha virt. eigenvalues -- 0.40780 0.42690 0.43802 0.44952 0.46283 Alpha virt. eigenvalues -- 0.47213 0.48295 0.49279 0.50086 0.50719 Alpha virt. eigenvalues -- 0.51093 0.52253 0.53543 0.54327 0.54651 Alpha virt. eigenvalues -- 0.55766 0.56937 0.57252 0.57717 0.57905 Alpha virt. eigenvalues -- 0.58743 0.59282 0.59948 0.60828 0.61924 Alpha virt. eigenvalues -- 0.62392 0.62797 0.62893 0.63442 0.64653 Alpha virt. eigenvalues -- 0.65592 0.66786 0.67141 0.68143 0.68370 Alpha virt. eigenvalues -- 0.68616 0.70186 0.70879 0.71434 0.72345 Alpha virt. eigenvalues -- 0.72567 0.73377 0.73882 0.74496 0.76130 Alpha virt. eigenvalues -- 0.76600 0.77751 0.78417 0.80110 0.80486 Alpha virt. eigenvalues -- 0.81408 0.82196 0.82523 0.82923 0.83209 Alpha virt. eigenvalues -- 0.83594 0.83789 0.84153 0.84564 0.85333 Alpha virt. eigenvalues -- 0.85547 0.85883 0.86265 0.87147 0.87904 Alpha virt. eigenvalues -- 0.88090 0.88450 0.88858 0.89464 0.89590 Alpha virt. eigenvalues -- 0.90027 0.91088 0.91267 0.91766 0.92045 Alpha virt. eigenvalues -- 0.92423 0.92871 0.93373 0.93720 0.94413 Alpha virt. eigenvalues -- 0.94915 0.96075 0.96350 0.96644 0.97223 Alpha virt. eigenvalues -- 0.97840 0.98592 0.98792 0.99954 1.00486 Alpha virt. eigenvalues -- 1.00713 1.01173 1.02859 1.03644 1.04175 Alpha virt. eigenvalues -- 1.05207 1.05939 1.07628 1.08105 1.09710 Alpha virt. eigenvalues -- 1.10989 1.13379 1.14857 1.14947 1.16393 Alpha virt. eigenvalues -- 1.18437 1.21199 1.21484 1.24509 1.25905 Alpha virt. eigenvalues -- 1.28023 1.28651 1.30562 1.31277 1.32709 Alpha virt. eigenvalues -- 1.34951 1.36037 1.36751 1.39963 1.41149 Alpha virt. eigenvalues -- 1.41676 1.44254 1.44920 1.45423 1.45843 Alpha virt. eigenvalues -- 1.47502 1.49482 1.50172 1.52425 1.53414 Alpha virt. eigenvalues -- 1.54347 1.55687 1.58985 1.59254 1.60248 Alpha virt. eigenvalues -- 1.62486 1.64638 1.65022 1.65862 1.67176 Alpha virt. eigenvalues -- 1.68906 1.70401 1.70694 1.71373 1.71942 Alpha virt. eigenvalues -- 1.73140 1.75756 1.76568 1.76589 1.77554 Alpha virt. eigenvalues -- 1.78220 1.80326 1.80496 1.81853 1.82608 Alpha virt. eigenvalues -- 1.83441 1.83565 1.84920 1.85686 1.87008 Alpha virt. eigenvalues -- 1.87360 1.87958 1.88300 1.88670 1.89510 Alpha virt. eigenvalues -- 1.90435 1.91602 1.91924 1.93823 1.94077 Alpha virt. eigenvalues -- 1.94637 1.95844 1.96942 1.97572 1.98160 Alpha virt. eigenvalues -- 1.99215 2.00497 2.00962 2.01923 2.03478 Alpha virt. eigenvalues -- 2.03738 2.04827 2.05382 2.06064 2.06612 Alpha virt. eigenvalues -- 2.07063 2.08201 2.08784 2.09211 2.09726 Alpha virt. eigenvalues -- 2.10428 2.10971 2.11658 2.12960 2.13817 Alpha virt. eigenvalues -- 2.14223 2.14742 2.15823 2.16306 2.16464 Alpha virt. eigenvalues -- 2.17320 2.17878 2.18747 2.20314 2.21616 Alpha virt. eigenvalues -- 2.22451 2.23291 2.24818 2.25909 2.26320 Alpha virt. eigenvalues -- 2.28008 2.29109 2.29759 2.30749 2.30920 Alpha virt. eigenvalues -- 2.31014 2.32469 2.32965 2.33620 2.34299 Alpha virt. eigenvalues -- 2.35804 2.37153 2.37789 2.38760 2.39631 Alpha virt. eigenvalues -- 2.40659 2.42531 2.42569 2.43345 2.44573 Alpha virt. eigenvalues -- 2.45890 2.46358 2.47634 2.48771 2.49268 Alpha virt. eigenvalues -- 2.49579 2.50140 2.50975 2.51785 2.53858 Alpha virt. eigenvalues -- 2.53950 2.55568 2.56347 2.57331 2.59228 Alpha virt. eigenvalues -- 2.59789 2.60628 2.61887 2.62851 2.63142 Alpha virt. eigenvalues -- 2.63927 2.64617 2.65878 2.68041 2.68517 Alpha virt. eigenvalues -- 2.69772 2.70393 2.71323 2.71996 2.73188 Alpha virt. eigenvalues -- 2.74032 2.75012 2.75673 2.76855 2.77404 Alpha virt. eigenvalues -- 2.78288 2.79765 2.79845 2.80817 2.81036 Alpha virt. eigenvalues -- 2.81629 2.82052 2.83097 2.83600 2.85241 Alpha virt. eigenvalues -- 2.86046 2.86629 2.87508 2.87975 2.89545 Alpha virt. eigenvalues -- 2.90418 2.90960 2.91977 2.92727 2.94623 Alpha virt. eigenvalues -- 2.96600 2.97680 2.99536 3.01814 3.03329 Alpha virt. eigenvalues -- 3.05278 3.06236 3.07777 3.09078 3.13416 Alpha virt. eigenvalues -- 3.20986 3.22682 3.23012 3.25724 3.26746 Alpha virt. eigenvalues -- 3.28691 3.31312 3.32269 3.33591 3.35752 Alpha virt. eigenvalues -- 3.37207 3.37917 3.39993 3.42530 3.43944 Alpha virt. eigenvalues -- 3.44296 3.44808 3.45228 3.46090 3.46390 Alpha virt. eigenvalues -- 3.48172 3.48937 3.49563 3.50757 3.52262 Alpha virt. eigenvalues -- 3.53411 3.54033 3.55391 3.56681 3.58509 Alpha virt. eigenvalues -- 3.93582 4.00837 4.14836 4.23480 4.28996 Alpha virt. eigenvalues -- 4.35233 4.35687 4.43855 4.46423 4.49138 Alpha virt. eigenvalues -- 4.53000 4.55946 4.57264 4.58739 4.63297 Alpha virt. eigenvalues -- 4.67096 4.69867 4.72862 4.80567 4.84262 Alpha virt. eigenvalues -- 4.88152 4.91155 4.97304 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.031390 2 C -0.307860 3 C -0.160001 4 C -0.203380 5 C -0.195441 6 C -0.003546 7 H 0.116416 8 C -0.210104 9 S 0.065702 10 C -0.326997 11 H 0.115181 12 H 0.117421 13 H 0.109639 14 H 0.106180 15 H 0.134666 16 H 0.094703 17 C -0.345713 18 C 0.438170 19 C -0.340331 20 S 0.089182 21 C 0.014590 22 H 0.154700 23 H 0.155455 24 H 0.156802 25 H 0.156582 26 H 0.111760 27 O -0.505887 28 C -0.240743 29 H 0.109989 30 H 0.125745 31 H 0.113431 32 C -0.167423 33 C 0.107732 34 H 0.081604 35 H 0.117885 36 C -0.225739 37 H 0.118325 38 H 0.103981 39 C -0.190175 40 H 0.109639 41 H 0.093514 42 C -0.066847 43 H 0.128501 44 H 0.106587 45 H 0.086856 46 C -0.330725 47 H 0.103223 48 H 0.102308 49 H 0.107048 50 C -0.315415 51 H 0.102132 52 H 0.104934 53 H 0.107134 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085026 2 C -0.307860 3 C 0.072600 4 C 0.012438 5 C 0.033928 6 C -0.003546 8 C 0.029072 9 S 0.065702 10 C -0.016842 17 C -0.006079 18 C 0.438170 19 C -0.026947 20 S 0.089182 21 C 0.014590 27 O -0.505887 28 C -0.005654 32 C -0.085819 33 C 0.107732 36 C -0.003433 39 C 0.012977 42 C 0.020009 46 C -0.018147 50 C -0.001215 Electronic spatial extent (au): = 8133.8186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7204 Y= 0.2331 Z= -1.7698 Tot= 1.9250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -144.3344 YY= -144.4203 ZZ= -163.8525 XY= 8.3548 XZ= -4.1749 YZ= -5.5642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5347 YY= 6.4487 ZZ= -12.9835 XY= 8.3548 XZ= -4.1749 YZ= -5.5642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4982 YYY= -0.9816 ZZZ= -1.2131 XYY= -27.6507 XXY= -29.0836 XXZ= 18.0419 XZZ= 8.1013 YZZ= -1.9676 YYZ= 12.2211 XYZ= 10.5399 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7273.7049 YYYY= -2112.4568 ZZZZ= -1469.4365 XXXY= 191.9151 XXXZ= -46.9212 YYYX= 87.1388 YYYZ= -4.4557 ZZZX= -32.0526 ZZZY= -15.2140 XXYY= -1486.0417 XXZZ= -1534.2447 YYZZ= -590.2679 XXYZ= -39.2113 YYXZ= 0.1456 ZZXY= 4.6910 N-N= 2.535583936333D+03 E-N=-8.946388558156D+03 KE= 1.640917520719D+03 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\21-J an-2014\0\\#n B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR EmpiricalDispersion=GD3\\Title\\0,1\C,-0.8732290277,1.0904834102, -2.3627808979\C,0.3419372186,1.2783226762,-3.3262079973\C,1.5811818074 ,0.5679940607,-2.7453228142\C,2.0304816581,1.1150538393,-1.3723723313\ C,0.9225177223,1.8964253477,-0.6538609241\C,-0.5004975047,1.2851049168 ,-0.8098961037\H,-1.0959673486,0.0182088347,-2.4511922551\C,-2.1621159 004,1.8103853979,-2.8343102876\S,-0.0722035037,0.4417606265,-4.9683222 4\C,0.271629674,1.8505878912,-6.0932690086\H,1.3123741503,-0.490298841 7,-2.6475168056\H,2.3964609308,0.614447061,-3.470952963\H,2.8918143394 ,1.7795525816,-1.4970360133\H,2.3750245173,0.2789878458,-0.754997628\H ,0.8826617876,2.9186302376,-1.032780939\H,1.1592477047,1.9760256321,0. 4141441124\C,-0.5265328752,-0.0959181788,-0.1300649202\C,-1.4211613172 ,2.3284499172,-0.0944780501\C,-0.0613223451,3.1382664501,-5.3512663548 \S,0.7575624819,3.0608839663,-3.7152114373\C,-4.6681532981,1.496476930 3,0.1277826341\H,1.3205517989,1.8372505647,-6.3986884559\H,-0.36096622 05,1.7226687495,-6.9768023436\H,-1.1401636289,3.2595232043,-5.22925522 98\H,0.3380402488,4.014252824,-5.8709241316\H,0.1829899238,-0.77249618 54,-0.6137541793\O,-1.2974233072,3.5007374104,-0.4259773207\C,-2.29666 85547,1.9988154024,1.1345532609\H,-0.2465440202,-0.0305039785,0.926221 776\H,-2.0356335134,2.8923085663,-2.7716508913\H,-2.3186135628,1.55163 60741,-3.8867921161\C,-3.2919387306,1.3267088514,-1.9730376884\C,-4.07 23905052,2.0529892496,-1.1615638069\H,-3.3406379728,0.2424928488,-1.88 03954846\H,-1.5116520036,-0.5631396922,-0.1990843749\C,-4.1146237285,3 .5658057461,-1.0463980011\H,-3.3049415447,4.0463706144,-1.5940604086\H ,-5.0565593835,3.9491824785,-1.4565318596\C,-4.0125378713,3.8181760957 ,0.4895732401\H,-3.1837198282,4.482874331,0.7311962181\H,-4.9286325573 ,4.2652191025,0.8841537952\C,-3.8073169214,2.4018053284,1.0857603074\H ,-1.8427804186,2.5873285527,1.9418133294\H,-2.2086502417,0.9535305749, 1.4259904257\H,-4.1839942359,2.3311420313,2.1135321891\C,-4.4997179244 ,-0.0073627751,0.3632922559\H,-3.4651611706,-0.3415321209,0.2914380984 \H,-4.8666830175,-0.2726100897,1.3604897076\H,-5.0813276974,-0.5798067 322,-0.3671536901\C,-6.1748195746,1.812115561,0.2882842248\H,-6.503192 8161,1.5866969209,1.309041998\H,-6.7589250643,1.1895507049,-0.39734751 39\H,-6.4270668273,2.8530591837,0.0798998943\\Version=ES64L-G09RevD.01 \State=1-A\HF=-1651.8823622\RMSD=8.352e-09\RMSF=8.444e-06\Dipole=-0.29 86513,-0.6789722,0.1528929\Quadrupole=-1.8381957,-7.2003393,9.038535,- 1.7232554,-2.294504,-7.6499664\PG=C01 [X(C20H30O1S2)]\\@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 8 hours 42 minutes 3.6 seconds. File lengths (MBytes): RWF= 285 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 21 22:23:20 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,-0.8732290277,1.0904834102,-2.3627808979 C,0,0.3419372186,1.2783226762,-3.3262079973 C,0,1.5811818074,0.5679940607,-2.7453228142 C,0,2.0304816581,1.1150538393,-1.3723723313 C,0,0.9225177223,1.8964253477,-0.6538609241 C,0,-0.5004975047,1.2851049168,-0.8098961037 H,0,-1.0959673486,0.0182088347,-2.4511922551 C,0,-2.1621159004,1.8103853979,-2.8343102876 S,0,-0.0722035037,0.4417606265,-4.96832224 C,0,0.271629674,1.8505878912,-6.0932690086 H,0,1.3123741503,-0.4902988417,-2.6475168056 H,0,2.3964609308,0.614447061,-3.470952963 H,0,2.8918143394,1.7795525816,-1.4970360133 H,0,2.3750245173,0.2789878458,-0.754997628 H,0,0.8826617876,2.9186302376,-1.032780939 H,0,1.1592477047,1.9760256321,0.4141441124 C,0,-0.5265328752,-0.0959181788,-0.1300649202 C,0,-1.4211613172,2.3284499172,-0.0944780501 C,0,-0.0613223451,3.1382664501,-5.3512663548 S,0,0.7575624819,3.0608839663,-3.7152114373 C,0,-4.6681532981,1.4964769303,0.1277826341 H,0,1.3205517989,1.8372505647,-6.3986884559 H,0,-0.3609662205,1.7226687495,-6.9768023436 H,0,-1.1401636289,3.2595232043,-5.2292552298 H,0,0.3380402488,4.014252824,-5.8709241316 H,0,0.1829899238,-0.7724961854,-0.6137541793 O,0,-1.2974233072,3.5007374104,-0.4259773207 C,0,-2.2966685547,1.9988154024,1.1345532609 H,0,-0.2465440202,-0.0305039785,0.926221776 H,0,-2.0356335134,2.8923085663,-2.7716508913 H,0,-2.3186135628,1.5516360741,-3.8867921161 C,0,-3.2919387306,1.3267088514,-1.9730376884 C,0,-4.0723905052,2.0529892496,-1.1615638069 H,0,-3.3406379728,0.2424928488,-1.8803954846 H,0,-1.5116520036,-0.5631396922,-0.1990843749 C,0,-4.1146237285,3.5658057461,-1.0463980011 H,0,-3.3049415447,4.0463706144,-1.5940604086 H,0,-5.0565593835,3.9491824785,-1.4565318596 C,0,-4.0125378713,3.8181760957,0.4895732401 H,0,-3.1837198282,4.482874331,0.7311962181 H,0,-4.9286325573,4.2652191025,0.8841537952 C,0,-3.8073169214,2.4018053284,1.0857603074 H,0,-1.8427804186,2.5873285527,1.9418133294 H,0,-2.2086502417,0.9535305749,1.4259904257 H,0,-4.1839942359,2.3311420313,2.1135321891 C,0,-4.4997179244,-0.0073627751,0.3632922559 H,0,-3.4651611706,-0.3415321209,0.2914380984 H,0,-4.8666830175,-0.2726100897,1.3604897076 H,0,-5.0813276974,-0.5798067322,-0.3671536901 C,0,-6.1748195746,1.812115561,0.2882842248 H,0,-6.5031928161,1.5866969209,1.309041998 H,0,-6.7589250643,1.1895507049,-0.3973475139 H,0,-6.4270668273,2.8530591837,0.0798998943 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5621 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.6088 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.5498 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.542 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.8889 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.8713 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5447 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0963 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.0924 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5344 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.095 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5566 calculate D2E/DX2 analytically ! ! R15 R(5,15) 1.0909 calculate D2E/DX2 analytically ! ! R16 R(5,16) 1.0968 calculate D2E/DX2 analytically ! ! R17 R(6,17) 1.5395 calculate D2E/DX2 analytically ! ! R18 R(6,18) 1.5646 calculate D2E/DX2 analytically ! ! R19 R(8,30) 1.0911 calculate D2E/DX2 analytically ! ! R20 R(8,31) 1.0951 calculate D2E/DX2 analytically ! ! R21 R(8,32) 1.5007 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.8354 calculate D2E/DX2 analytically ! ! R23 R(10,19) 1.523 calculate D2E/DX2 analytically ! ! R24 R(10,22) 1.0926 calculate D2E/DX2 analytically ! ! R25 R(10,23) 1.0942 calculate D2E/DX2 analytically ! ! R26 R(17,26) 1.0932 calculate D2E/DX2 analytically ! ! R27 R(17,29) 1.0947 calculate D2E/DX2 analytically ! ! R28 R(17,35) 1.0925 calculate D2E/DX2 analytically ! ! R29 R(18,27) 1.2245 calculate D2E/DX2 analytically ! ! R30 R(18,28) 1.5446 calculate D2E/DX2 analytically ! ! R31 R(19,20) 1.8312 calculate D2E/DX2 analytically ! ! R32 R(19,24) 1.0925 calculate D2E/DX2 analytically ! ! R33 R(19,25) 1.094 calculate D2E/DX2 analytically ! ! R34 R(21,33) 1.5255 calculate D2E/DX2 analytically ! ! R35 R(21,42) 1.5743 calculate D2E/DX2 analytically ! ! R36 R(21,46) 1.5315 calculate D2E/DX2 analytically ! ! R37 R(21,50) 1.5477 calculate D2E/DX2 analytically ! ! R38 R(28,42) 1.5642 calculate D2E/DX2 analytically ! ! R39 R(28,43) 1.0973 calculate D2E/DX2 analytically ! ! R40 R(28,44) 1.0887 calculate D2E/DX2 analytically ! ! R41 R(32,33) 1.3398 calculate D2E/DX2 analytically ! ! R42 R(32,34) 1.0893 calculate D2E/DX2 analytically ! ! R43 R(33,36) 1.5178 calculate D2E/DX2 analytically ! ! R44 R(36,37) 1.0892 calculate D2E/DX2 analytically ! ! R45 R(36,38) 1.0966 calculate D2E/DX2 analytically ! ! R46 R(36,39) 1.5599 calculate D2E/DX2 analytically ! ! R47 R(39,40) 1.0896 calculate D2E/DX2 analytically ! ! R48 R(39,41) 1.0931 calculate D2E/DX2 analytically ! ! R49 R(39,42) 1.5504 calculate D2E/DX2 analytically ! ! R50 R(42,45) 1.0969 calculate D2E/DX2 analytically ! ! R51 R(46,47) 1.0896 calculate D2E/DX2 analytically ! ! R52 R(46,48) 1.0952 calculate D2E/DX2 analytically ! ! R53 R(46,49) 1.0952 calculate D2E/DX2 analytically ! ! R54 R(50,51) 1.0957 calculate D2E/DX2 analytically ! ! R55 R(50,52) 1.0949 calculate D2E/DX2 analytically ! ! R56 R(50,53) 1.0912 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.6122 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 103.028 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 113.7939 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 104.0458 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 115.478 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 105.0852 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.7216 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 108.2019 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 114.5537 calculate D2E/DX2 analytically ! ! A10 A(3,2,9) 107.4386 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 109.7936 calculate D2E/DX2 analytically ! ! A12 A(9,2,20) 106.85 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.9187 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 106.3347 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 109.2667 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 109.506 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 110.9928 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 106.4577 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.7381 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 110.0308 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 108.7995 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 108.1967 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 110.6114 calculate D2E/DX2 analytically ! ! A24 A(13,4,14) 106.2633 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 114.4049 calculate D2E/DX2 analytically ! ! A26 A(4,5,15) 109.9316 calculate D2E/DX2 analytically ! ! A27 A(4,5,16) 109.6987 calculate D2E/DX2 analytically ! ! A28 A(6,5,15) 107.4442 calculate D2E/DX2 analytically ! ! A29 A(6,5,16) 108.8698 calculate D2E/DX2 analytically ! ! A30 A(15,5,16) 106.147 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 110.8586 calculate D2E/DX2 analytically ! ! A32 A(1,6,17) 108.2886 calculate D2E/DX2 analytically ! ! A33 A(1,6,18) 112.687 calculate D2E/DX2 analytically ! ! A34 A(5,6,17) 108.8743 calculate D2E/DX2 analytically ! ! A35 A(5,6,18) 103.3093 calculate D2E/DX2 analytically ! ! A36 A(17,6,18) 112.726 calculate D2E/DX2 analytically ! ! A37 A(1,8,30) 110.2877 calculate D2E/DX2 analytically ! ! A38 A(1,8,31) 107.5488 calculate D2E/DX2 analytically ! ! A39 A(1,8,32) 107.5648 calculate D2E/DX2 analytically ! ! A40 A(30,8,31) 107.8222 calculate D2E/DX2 analytically ! ! A41 A(30,8,32) 111.9561 calculate D2E/DX2 analytically ! ! A42 A(31,8,32) 111.5824 calculate D2E/DX2 analytically ! ! A43 A(2,9,10) 98.7324 calculate D2E/DX2 analytically ! ! A44 A(9,10,19) 108.0246 calculate D2E/DX2 analytically ! ! A45 A(9,10,22) 109.9882 calculate D2E/DX2 analytically ! ! A46 A(9,10,23) 107.271 calculate D2E/DX2 analytically ! ! A47 A(19,10,22) 110.8791 calculate D2E/DX2 analytically ! ! A48 A(19,10,23) 111.4609 calculate D2E/DX2 analytically ! ! A49 A(22,10,23) 109.1417 calculate D2E/DX2 analytically ! ! A50 A(6,17,26) 110.4151 calculate D2E/DX2 analytically ! ! A51 A(6,17,29) 111.6021 calculate D2E/DX2 analytically ! ! A52 A(6,17,35) 111.777 calculate D2E/DX2 analytically ! ! A53 A(26,17,29) 107.3313 calculate D2E/DX2 analytically ! ! A54 A(26,17,35) 107.0141 calculate D2E/DX2 analytically ! ! A55 A(29,17,35) 108.4901 calculate D2E/DX2 analytically ! ! A56 A(6,18,27) 117.0744 calculate D2E/DX2 analytically ! ! A57 A(6,18,28) 123.7151 calculate D2E/DX2 analytically ! ! A58 A(27,18,28) 118.4898 calculate D2E/DX2 analytically ! ! A59 A(10,19,20) 107.5652 calculate D2E/DX2 analytically ! ! A60 A(10,19,24) 111.3549 calculate D2E/DX2 analytically ! ! A61 A(10,19,25) 111.4545 calculate D2E/DX2 analytically ! ! A62 A(20,19,24) 110.2745 calculate D2E/DX2 analytically ! ! A63 A(20,19,25) 107.1561 calculate D2E/DX2 analytically ! ! A64 A(24,19,25) 108.9452 calculate D2E/DX2 analytically ! ! A65 A(2,20,19) 97.2767 calculate D2E/DX2 analytically ! ! A66 A(33,21,42) 95.2198 calculate D2E/DX2 analytically ! ! A67 A(33,21,46) 116.4399 calculate D2E/DX2 analytically ! ! A68 A(33,21,50) 113.1685 calculate D2E/DX2 analytically ! ! A69 A(42,21,46) 114.2665 calculate D2E/DX2 analytically ! ! A70 A(42,21,50) 110.605 calculate D2E/DX2 analytically ! ! A71 A(46,21,50) 106.9405 calculate D2E/DX2 analytically ! ! A72 A(18,28,42) 117.8792 calculate D2E/DX2 analytically ! ! A73 A(18,28,43) 103.6781 calculate D2E/DX2 analytically ! ! A74 A(18,28,44) 111.8439 calculate D2E/DX2 analytically ! ! A75 A(42,28,43) 106.514 calculate D2E/DX2 analytically ! ! A76 A(42,28,44) 109.4981 calculate D2E/DX2 analytically ! ! A77 A(43,28,44) 106.5327 calculate D2E/DX2 analytically ! ! A78 A(8,32,33) 127.6923 calculate D2E/DX2 analytically ! ! A79 A(8,32,34) 113.7827 calculate D2E/DX2 analytically ! ! A80 A(33,32,34) 117.5172 calculate D2E/DX2 analytically ! ! A81 A(21,33,32) 122.7964 calculate D2E/DX2 analytically ! ! A82 A(21,33,36) 106.7754 calculate D2E/DX2 analytically ! ! A83 A(32,33,36) 127.0471 calculate D2E/DX2 analytically ! ! A84 A(33,36,37) 112.3902 calculate D2E/DX2 analytically ! ! A85 A(33,36,38) 110.1207 calculate D2E/DX2 analytically ! ! A86 A(33,36,39) 103.5414 calculate D2E/DX2 analytically ! ! A87 A(37,36,38) 107.231 calculate D2E/DX2 analytically ! ! A88 A(37,36,39) 112.0273 calculate D2E/DX2 analytically ! ! A89 A(38,36,39) 111.5882 calculate D2E/DX2 analytically ! ! A90 A(36,39,40) 111.5208 calculate D2E/DX2 analytically ! ! A91 A(36,39,41) 111.5164 calculate D2E/DX2 analytically ! ! A92 A(36,39,42) 103.8572 calculate D2E/DX2 analytically ! ! A93 A(40,39,41) 107.9374 calculate D2E/DX2 analytically ! ! A94 A(40,39,42) 111.7997 calculate D2E/DX2 analytically ! ! A95 A(41,39,42) 110.2281 calculate D2E/DX2 analytically ! ! A96 A(21,42,28) 113.5097 calculate D2E/DX2 analytically ! ! A97 A(21,42,39) 102.6494 calculate D2E/DX2 analytically ! ! A98 A(21,42,45) 110.2027 calculate D2E/DX2 analytically ! ! A99 A(28,42,39) 112.036 calculate D2E/DX2 analytically ! ! A100 A(28,42,45) 106.6074 calculate D2E/DX2 analytically ! ! A101 A(39,42,45) 111.9444 calculate D2E/DX2 analytically ! ! A102 A(21,46,47) 113.2947 calculate D2E/DX2 analytically ! ! A103 A(21,46,48) 109.9376 calculate D2E/DX2 analytically ! ! A104 A(21,46,49) 110.6267 calculate D2E/DX2 analytically ! ! A105 A(47,46,48) 107.6934 calculate D2E/DX2 analytically ! ! A106 A(47,46,49) 107.4544 calculate D2E/DX2 analytically ! ! A107 A(48,46,49) 107.6224 calculate D2E/DX2 analytically ! ! A108 A(21,50,51) 110.2668 calculate D2E/DX2 analytically ! ! A109 A(21,50,52) 109.7808 calculate D2E/DX2 analytically ! ! A110 A(21,50,53) 113.5652 calculate D2E/DX2 analytically ! ! A111 A(51,50,52) 107.8488 calculate D2E/DX2 analytically ! ! A112 A(51,50,53) 107.7517 calculate D2E/DX2 analytically ! ! A113 A(52,50,53) 107.4286 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.1523 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 160.0887 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,20) -80.8532 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -68.7496 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,9) 48.1867 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,20) 167.2449 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) 178.0488 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,9) -65.0149 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,20) 54.0433 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 11.4553 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,17) -107.9201 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,18) 126.6884 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) 122.738 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,17) 3.3627 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,18) -122.0288 calculate D2E/DX2 analytically ! ! D16 D(8,1,6,5) -122.6553 calculate D2E/DX2 analytically ! ! D17 D(8,1,6,17) 117.9694 calculate D2E/DX2 analytically ! ! D18 D(8,1,6,18) -7.4221 calculate D2E/DX2 analytically ! ! D19 D(2,1,8,30) -68.5473 calculate D2E/DX2 analytically ! ! D20 D(2,1,8,31) 48.784 calculate D2E/DX2 analytically ! ! D21 D(2,1,8,32) 169.0996 calculate D2E/DX2 analytically ! ! D22 D(6,1,8,30) 65.4808 calculate D2E/DX2 analytically ! ! D23 D(6,1,8,31) -177.1878 calculate D2E/DX2 analytically ! ! D24 D(6,1,8,32) -56.8723 calculate D2E/DX2 analytically ! ! D25 D(7,1,8,30) 179.4896 calculate D2E/DX2 analytically ! ! D26 D(7,1,8,31) -63.179 calculate D2E/DX2 analytically ! ! D27 D(7,1,8,32) 57.1365 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,4) -61.079 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,11) 59.6266 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,12) 174.1575 calculate D2E/DX2 analytically ! ! D31 D(9,2,3,4) -178.4934 calculate D2E/DX2 analytically ! ! D32 D(9,2,3,11) -57.7878 calculate D2E/DX2 analytically ! ! D33 D(9,2,3,12) 56.7431 calculate D2E/DX2 analytically ! ! D34 D(20,2,3,4) 65.6601 calculate D2E/DX2 analytically ! ! D35 D(20,2,3,11) -173.6343 calculate D2E/DX2 analytically ! ! D36 D(20,2,3,12) -59.1034 calculate D2E/DX2 analytically ! ! D37 D(1,2,9,10) 127.2733 calculate D2E/DX2 analytically ! ! D38 D(3,2,9,10) -114.3265 calculate D2E/DX2 analytically ! ! D39 D(20,2,9,10) 3.449 calculate D2E/DX2 analytically ! ! D40 D(1,2,20,19) -99.9314 calculate D2E/DX2 analytically ! ! D41 D(3,2,20,19) 136.1015 calculate D2E/DX2 analytically ! ! D42 D(9,2,20,19) 19.8833 calculate D2E/DX2 analytically ! ! D43 D(2,3,4,5) 19.4009 calculate D2E/DX2 analytically ! ! D44 D(2,3,4,13) -101.4755 calculate D2E/DX2 analytically ! ! D45 D(2,3,4,14) 142.485 calculate D2E/DX2 analytically ! ! D46 D(11,3,4,5) -99.5145 calculate D2E/DX2 analytically ! ! D47 D(11,3,4,13) 139.6091 calculate D2E/DX2 analytically ! ! D48 D(11,3,4,14) 23.5696 calculate D2E/DX2 analytically ! ! D49 D(12,3,4,5) 143.2369 calculate D2E/DX2 analytically ! ! D50 D(12,3,4,13) 22.3605 calculate D2E/DX2 analytically ! ! D51 D(12,3,4,14) -93.679 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,6) 38.8833 calculate D2E/DX2 analytically ! ! D53 D(3,4,5,15) -82.0937 calculate D2E/DX2 analytically ! ! D54 D(3,4,5,16) 161.5446 calculate D2E/DX2 analytically ! ! D55 D(13,4,5,6) 160.8011 calculate D2E/DX2 analytically ! ! D56 D(13,4,5,15) 39.8242 calculate D2E/DX2 analytically ! ! D57 D(13,4,5,16) -76.5375 calculate D2E/DX2 analytically ! ! D58 D(14,4,5,6) -83.185 calculate D2E/DX2 analytically ! ! D59 D(14,4,5,15) 155.838 calculate D2E/DX2 analytically ! ! D60 D(14,4,5,16) 39.4763 calculate D2E/DX2 analytically ! ! D61 D(4,5,6,1) -54.561 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,17) 64.462 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,18) -175.5102 calculate D2E/DX2 analytically ! ! D64 D(15,5,6,1) 67.7805 calculate D2E/DX2 analytically ! ! D65 D(15,5,6,17) -173.1965 calculate D2E/DX2 analytically ! ! D66 D(15,5,6,18) -53.1687 calculate D2E/DX2 analytically ! ! D67 D(16,5,6,1) -177.671 calculate D2E/DX2 analytically ! ! D68 D(16,5,6,17) -58.6479 calculate D2E/DX2 analytically ! ! D69 D(16,5,6,18) 61.3799 calculate D2E/DX2 analytically ! ! D70 D(1,6,17,26) 58.7954 calculate D2E/DX2 analytically ! ! D71 D(1,6,17,29) 178.0869 calculate D2E/DX2 analytically ! ! D72 D(1,6,17,35) -60.2109 calculate D2E/DX2 analytically ! ! D73 D(5,6,17,26) -61.8221 calculate D2E/DX2 analytically ! ! D74 D(5,6,17,29) 57.4694 calculate D2E/DX2 analytically ! ! D75 D(5,6,17,35) 179.1716 calculate D2E/DX2 analytically ! ! D76 D(18,6,17,26) -175.836 calculate D2E/DX2 analytically ! ! D77 D(18,6,17,29) -56.5446 calculate D2E/DX2 analytically ! ! D78 D(18,6,17,35) 65.1576 calculate D2E/DX2 analytically ! ! D79 D(1,6,18,27) -68.7589 calculate D2E/DX2 analytically ! ! D80 D(1,6,18,28) 121.1361 calculate D2E/DX2 analytically ! ! D81 D(5,6,18,27) 50.9417 calculate D2E/DX2 analytically ! ! D82 D(5,6,18,28) -119.1633 calculate D2E/DX2 analytically ! ! D83 D(17,6,18,27) 168.2955 calculate D2E/DX2 analytically ! ! D84 D(17,6,18,28) -1.8095 calculate D2E/DX2 analytically ! ! D85 D(1,8,32,33) 119.149 calculate D2E/DX2 analytically ! ! D86 D(1,8,32,34) -48.9646 calculate D2E/DX2 analytically ! ! D87 D(30,8,32,33) -2.1659 calculate D2E/DX2 analytically ! ! D88 D(30,8,32,34) -170.2795 calculate D2E/DX2 analytically ! ! D89 D(31,8,32,33) -123.1198 calculate D2E/DX2 analytically ! ! D90 D(31,8,32,34) 68.7666 calculate D2E/DX2 analytically ! ! D91 D(2,9,10,19) -32.0039 calculate D2E/DX2 analytically ! ! D92 D(2,9,10,22) 89.1389 calculate D2E/DX2 analytically ! ! D93 D(2,9,10,23) -152.2744 calculate D2E/DX2 analytically ! ! D94 D(9,10,19,20) 49.4267 calculate D2E/DX2 analytically ! ! D95 D(9,10,19,24) -71.5057 calculate D2E/DX2 analytically ! ! D96 D(9,10,19,25) 166.61 calculate D2E/DX2 analytically ! ! D97 D(22,10,19,20) -71.1607 calculate D2E/DX2 analytically ! ! D98 D(22,10,19,24) 167.9069 calculate D2E/DX2 analytically ! ! D99 D(22,10,19,25) 46.0226 calculate D2E/DX2 analytically ! ! D100 D(23,10,19,20) 167.0329 calculate D2E/DX2 analytically ! ! D101 D(23,10,19,24) 46.1006 calculate D2E/DX2 analytically ! ! D102 D(23,10,19,25) -75.7837 calculate D2E/DX2 analytically ! ! D103 D(6,18,28,42) -129.3552 calculate D2E/DX2 analytically ! ! D104 D(6,18,28,43) 113.2769 calculate D2E/DX2 analytically ! ! D105 D(6,18,28,44) -1.1216 calculate D2E/DX2 analytically ! ! D106 D(27,18,28,42) 60.6708 calculate D2E/DX2 analytically ! ! D107 D(27,18,28,43) -56.6972 calculate D2E/DX2 analytically ! ! D108 D(27,18,28,44) -171.0957 calculate D2E/DX2 analytically ! ! D109 D(10,19,20,2) -42.8076 calculate D2E/DX2 analytically ! ! D110 D(24,19,20,2) 78.8011 calculate D2E/DX2 analytically ! ! D111 D(25,19,20,2) -162.7572 calculate D2E/DX2 analytically ! ! D112 D(42,21,33,32) 111.9189 calculate D2E/DX2 analytically ! ! D113 D(42,21,33,36) -48.611 calculate D2E/DX2 analytically ! ! D114 D(46,21,33,32) -8.5009 calculate D2E/DX2 analytically ! ! D115 D(46,21,33,36) -169.0308 calculate D2E/DX2 analytically ! ! D116 D(50,21,33,32) -133.0263 calculate D2E/DX2 analytically ! ! D117 D(50,21,33,36) 66.4438 calculate D2E/DX2 analytically ! ! D118 D(33,21,42,28) -71.2785 calculate D2E/DX2 analytically ! ! D119 D(33,21,42,39) 49.8501 calculate D2E/DX2 analytically ! ! D120 D(33,21,42,45) 169.2365 calculate D2E/DX2 analytically ! ! D121 D(46,21,42,28) 50.8373 calculate D2E/DX2 analytically ! ! D122 D(46,21,42,39) 171.9659 calculate D2E/DX2 analytically ! ! D123 D(46,21,42,45) -68.6477 calculate D2E/DX2 analytically ! ! D124 D(50,21,42,28) 171.565 calculate D2E/DX2 analytically ! ! D125 D(50,21,42,39) -67.3065 calculate D2E/DX2 analytically ! ! D126 D(50,21,42,45) 52.08 calculate D2E/DX2 analytically ! ! D127 D(33,21,46,47) 53.3636 calculate D2E/DX2 analytically ! ! D128 D(33,21,46,48) 173.9058 calculate D2E/DX2 analytically ! ! D129 D(33,21,46,49) -67.367 calculate D2E/DX2 analytically ! ! D130 D(42,21,46,47) -56.2473 calculate D2E/DX2 analytically ! ! D131 D(42,21,46,48) 64.2949 calculate D2E/DX2 analytically ! ! D132 D(42,21,46,49) -176.9779 calculate D2E/DX2 analytically ! ! D133 D(50,21,46,47) -178.9894 calculate D2E/DX2 analytically ! ! D134 D(50,21,46,48) -58.4472 calculate D2E/DX2 analytically ! ! D135 D(50,21,46,49) 60.28 calculate D2E/DX2 analytically ! ! D136 D(33,21,50,51) -167.878 calculate D2E/DX2 analytically ! ! D137 D(33,21,50,52) 73.4353 calculate D2E/DX2 analytically ! ! D138 D(33,21,50,53) -46.8378 calculate D2E/DX2 analytically ! ! D139 D(42,21,50,51) -62.4148 calculate D2E/DX2 analytically ! ! D140 D(42,21,50,52) 178.8985 calculate D2E/DX2 analytically ! ! D141 D(42,21,50,53) 58.6254 calculate D2E/DX2 analytically ! ! D142 D(46,21,50,51) 62.5804 calculate D2E/DX2 analytically ! ! D143 D(46,21,50,52) -56.1064 calculate D2E/DX2 analytically ! ! D144 D(46,21,50,53) -176.3794 calculate D2E/DX2 analytically ! ! D145 D(18,28,42,21) 72.9208 calculate D2E/DX2 analytically ! ! D146 D(18,28,42,39) -42.782 calculate D2E/DX2 analytically ! ! D147 D(18,28,42,45) -165.5628 calculate D2E/DX2 analytically ! ! D148 D(43,28,42,21) -171.2388 calculate D2E/DX2 analytically ! ! D149 D(43,28,42,39) 73.0584 calculate D2E/DX2 analytically ! ! D150 D(43,28,42,45) -49.7224 calculate D2E/DX2 analytically ! ! D151 D(44,28,42,21) -56.4143 calculate D2E/DX2 analytically ! ! D152 D(44,28,42,39) -172.117 calculate D2E/DX2 analytically ! ! D153 D(44,28,42,45) 65.1021 calculate D2E/DX2 analytically ! ! D154 D(8,32,33,21) -148.2255 calculate D2E/DX2 analytically ! ! D155 D(8,32,33,36) 8.2062 calculate D2E/DX2 analytically ! ! D156 D(34,32,33,21) 19.5042 calculate D2E/DX2 analytically ! ! D157 D(34,32,33,36) 175.9359 calculate D2E/DX2 analytically ! ! D158 D(21,33,36,37) 149.9514 calculate D2E/DX2 analytically ! ! D159 D(21,33,36,38) -90.568 calculate D2E/DX2 analytically ! ! D160 D(21,33,36,39) 28.8572 calculate D2E/DX2 analytically ! ! D161 D(32,33,36,37) -9.4972 calculate D2E/DX2 analytically ! ! D162 D(32,33,36,38) 109.9834 calculate D2E/DX2 analytically ! ! D163 D(32,33,36,39) -130.5914 calculate D2E/DX2 analytically ! ! D164 D(33,36,39,40) 124.9284 calculate D2E/DX2 analytically ! ! D165 D(33,36,39,41) -114.3199 calculate D2E/DX2 analytically ! ! D166 D(33,36,39,42) 4.3689 calculate D2E/DX2 analytically ! ! D167 D(37,36,39,40) 3.5897 calculate D2E/DX2 analytically ! ! D168 D(37,36,39,41) 124.3414 calculate D2E/DX2 analytically ! ! D169 D(37,36,39,42) -116.9698 calculate D2E/DX2 analytically ! ! D170 D(38,36,39,40) -116.6584 calculate D2E/DX2 analytically ! ! D171 D(38,36,39,41) 4.0933 calculate D2E/DX2 analytically ! ! D172 D(38,36,39,42) 122.7821 calculate D2E/DX2 analytically ! ! D173 D(36,39,42,21) -34.529 calculate D2E/DX2 analytically ! ! D174 D(36,39,42,28) 87.604 calculate D2E/DX2 analytically ! ! D175 D(36,39,42,45) -152.6934 calculate D2E/DX2 analytically ! ! D176 D(40,39,42,21) -154.9003 calculate D2E/DX2 analytically ! ! D177 D(40,39,42,28) -32.7673 calculate D2E/DX2 analytically ! ! D178 D(40,39,42,45) 86.9353 calculate D2E/DX2 analytically ! ! D179 D(41,39,42,21) 85.0413 calculate D2E/DX2 analytically ! ! D180 D(41,39,42,28) -152.8256 calculate D2E/DX2 analytically ! ! D181 D(41,39,42,45) -33.1231 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 -0.874487 0.142893 -0.637099 2 6 0 -2.408083 0.171984 -0.341565 3 6 0 -2.976504 1.565324 -0.678054 4 6 0 -2.355622 2.711781 0.150365 5 6 0 -1.008532 2.328463 0.777104 6 6 0 -0.097042 1.460165 -0.138470 7 1 0 -0.832196 0.207141 -1.733131 8 6 0 -0.195450 -1.205134 -0.285587 9 16 0 -3.252533 -1.074448 -1.482266 10 6 0 -4.178396 -2.027879 -0.216459 11 1 0 -2.774427 1.731897 -1.742585 12 1 0 -4.063261 1.547361 -0.568444 13 1 0 -3.036974 3.003783 0.956274 14 1 0 -2.245462 3.591660 -0.491931 15 1 0 -1.173073 1.769520 1.699373 16 1 0 -0.462528 3.235590 1.063480 17 6 0 0.296936 2.286253 -1.376385 18 6 0 1.124906 1.128123 0.780554 19 6 0 -3.358770 -2.026759 1.067190 20 16 0 -2.871412 -0.295263 1.410176 21 6 0 3.625722 -0.575145 -0.678668 22 1 0 -5.159566 -1.576136 -0.052357 23 1 0 -4.310825 -3.041739 -0.605974 24 1 0 -2.472148 -2.658132 0.973616 25 1 0 -3.951053 -2.370358 1.920436 26 1 0 -0.591894 2.559103 -1.951425 27 8 0 0.880047 0.670267 1.889551 28 6 0 2.577179 1.544865 0.459747 29 1 0 0.802262 3.216092 -1.096279 30 1 0 -0.183278 -1.352038 0.795502 31 1 0 -0.800904 -2.004467 -0.725648 32 6 0 1.189122 -1.179193 -0.863966 33 6 0 2.353174 -1.271770 -0.207088 34 1 0 1.223471 -0.869171 -1.907607 35 1 0 0.951507 1.724604 -2.046912 36 6 0 2.550659 -1.597165 1.262190 37 1 0 1.612953 -1.599042 1.816416 38 1 0 2.994554 -2.593884 1.371452 39 6 0 3.520262 -0.479713 1.756652 40 1 0 3.108644 0.057587 2.610481 41 1 0 4.488547 -0.891335 2.052895 42 6 0 3.685075 0.442307 0.521186 43 1 0 2.817679 2.272783 1.244811 44 1 0 2.646075 2.076853 -0.487642 45 1 0 4.648780 0.966178 0.526303 46 6 0 3.570667 0.083411 -2.060204 47 1 0 2.737901 0.776701 -2.174174 48 1 0 4.495235 0.640418 -2.245513 49 1 0 3.477067 -0.674373 -2.845390 50 6 0 4.865916 -1.501033 -0.669534 51 1 0 5.780096 -0.912306 -0.804676 52 1 0 4.801270 -2.215193 -1.496972 53 1 0 4.973895 -2.076527 0.251206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4337791 0.1600422 0.1483454 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 2535.6647593142 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 = 2535.5839363335 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= 1.34D-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= 26516187. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2953. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 2951 2143. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2953. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2953 1978. Error on total polarization charges = 0.01157 SCF Done: E(RB3LYP) = -1651.88236223 A.U. after 1 cycles NFock= 1 Conv=0.57D-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= 7.98D+01 1.22D+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= 1.62D-01 2.15D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 1.60D-03 1.29D-02. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 4.77D-06 5.61D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 1.91D-08 3.44D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 9.15D-11 3.54D-06. 2 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 4.24D-13 1.41D-07. 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 = 124.2871 Anisotropy = 17.5893 XX= 132.4909 YX= 12.4569 ZX= -0.9453 XY= 0.8664 YY= 123.2184 ZY= 4.1951 XZ= -0.0198 YZ= 1.4735 ZZ= 117.1521 Eigenvalues: 115.3923 121.4558 136.0134 2 C Isotropic = 103.0806 Anisotropy = 50.7038 XX= 84.7297 YX= 25.1911 ZX= 4.7719 XY= 25.5031 YY= 94.3907 ZY= 9.5383 XZ= 9.0524 YZ= 10.3046 ZZ= 130.1215 Eigenvalues: 63.7412 108.6175 136.8832 3 C Isotropic = 150.1343 Anisotropy = 29.2845 XX= 146.6548 YX= -3.2183 ZX= 8.3292 XY= -5.6099 YY= 167.1375 ZY= -8.3892 XZ= 5.8641 YZ= -3.2563 ZZ= 136.6107 Eigenvalues: 132.6306 148.1150 169.6573 4 C Isotropic = 171.1183 Anisotropy = 14.1251 XX= 173.9333 YX= -0.1539 ZX= 6.6842 XY= -0.4808 YY= 173.6545 ZY= 6.5699 XZ= 8.4876 YZ= 7.0502 ZZ= 165.7669 Eigenvalues: 158.7279 174.0920 180.5350 5 C Isotropic = 156.8597 Anisotropy = 19.6907 XX= 160.6591 YX= -6.1137 ZX= -6.6474 XY= -15.5150 YY= 151.4360 ZY= 6.1294 XZ= -2.9667 YZ= -2.5422 ZZ= 158.4842 Eigenvalues: 144.1904 156.4019 169.9869 6 C Isotropic = 136.0576 Anisotropy = 25.5839 XX= 144.8247 YX= -6.5035 ZX= 13.3370 XY= -5.6661 YY= 135.6088 ZY= 0.3188 XZ= 12.6059 YZ= 2.4573 ZZ= 127.7393 Eigenvalues: 119.6454 135.4137 153.1135 7 H Isotropic = 29.8969 Anisotropy = 5.5667 XX= 31.6477 YX= 2.9147 ZX= -0.8879 XY= 2.4898 YY= 28.2210 ZY= 0.1045 XZ= -1.7142 YZ= -0.9259 ZZ= 29.8221 Eigenvalues: 26.7095 29.3732 33.6081 8 C Isotropic = 161.1220 Anisotropy = 24.4550 XX= 170.6512 YX= -3.0091 ZX= -9.0407 XY= -10.5316 YY= 168.0257 ZY= 2.0288 XZ= -5.3659 YZ= -0.1757 ZZ= 144.6890 Eigenvalues: 142.7974 163.1432 177.4253 9 S Isotropic = 376.5654 Anisotropy = 452.0859 XX= 329.7257 YX= 228.7352 ZX= 82.5905 XY= 209.9385 YY= 455.5889 ZY= 123.5282 XZ= 102.5203 YZ= 82.4943 ZZ= 344.3818 Eigenvalues: 163.4484 288.2919 677.9560 10 C Isotropic = 147.9453 Anisotropy = 32.1221 XX= 141.5553 YX= 34.0726 ZX= 3.5044 XY= 18.4260 YY= 135.5575 ZY= -10.8094 XZ= 11.3515 YZ= 1.6374 ZZ= 166.7230 Eigenvalues: 110.8801 163.5957 169.3600 11 H Isotropic = 29.4434 Anisotropy = 7.2798 XX= 26.3558 YX= 0.6045 ZX= 2.5325 XY= 0.6850 YY= 30.2695 ZY= -3.3711 XZ= 1.8666 YZ= -2.6002 ZZ= 31.7048 Eigenvalues: 24.9753 29.0583 34.2965 12 H Isotropic = 29.4794 Anisotropy = 7.4171 XX= 33.6962 YX= -0.9924 ZX= 1.5198 XY= -1.7223 YY= 30.2663 ZY= 0.0329 XZ= 2.0111 YZ= 0.4808 ZZ= 24.4756 Eigenvalues: 24.1075 29.9065 34.4241 13 H Isotropic = 30.0698 Anisotropy = 10.5559 XX= 31.3961 YX= -3.0711 ZX= -2.9987 XY= -3.9003 YY= 30.1996 ZY= 4.3313 XZ= -3.2522 YZ= 3.2415 ZZ= 28.6136 Eigenvalues: 25.5210 27.5813 37.1070 14 H Isotropic = 30.1288 Anisotropy = 10.1286 XX= 27.7322 YX= -0.9888 ZX= 1.1433 XY= -1.2276 YY= 35.6467 ZY= -3.4897 XZ= 0.5142 YZ= -2.8763 ZZ= 27.0075 Eigenvalues: 25.8485 27.6567 36.8812 15 H Isotropic = 29.4771 Anisotropy = 4.3218 XX= 28.4865 YX= 0.4844 ZX= -0.3147 XY= 0.2644 YY= 27.9941 ZY= -0.2683 XZ= -0.4750 YZ= -2.1770 ZZ= 31.9507 Eigenvalues: 27.5731 28.4999 32.3583 16 H Isotropic = 30.6858 Anisotropy = 7.6796 XX= 30.8434 YX= 1.3662 ZX= 1.5927 XY= 0.7286 YY= 33.1060 ZY= 3.4833 XZ= 0.8866 YZ= 4.5516 ZZ= 28.1080 Eigenvalues: 25.8068 30.4450 35.8055 17 C Isotropic = 163.3216 Anisotropy = 33.1131 XX= 154.7535 YX= 14.3838 ZX= -2.4198 XY= 15.6974 YY= 169.4111 ZY= -9.5656 XZ= -12.6501 YZ= -7.7490 ZZ= 165.8002 Eigenvalues: 145.1585 159.4093 185.3970 18 C Isotropic = -19.6585 Anisotropy = 177.3623 XX= -79.6190 YX= -23.4283 ZX= -2.3608 XY= -26.9316 YY= 69.7650 ZY= 62.6913 XZ= -5.2944 YZ= 58.3574 ZZ= -49.1217 Eigenvalues: -86.2643 -71.2943 98.5830 19 C Isotropic = 143.9752 Anisotropy = 31.5740 XX= 115.8102 YX= 11.7900 ZX= 23.7482 XY= 26.9489 YY= 157.2335 ZY= -4.2335 XZ= 7.7555 YZ= -7.3062 ZZ= 158.8817 Eigenvalues: 103.1205 163.7805 165.0245 20 S Isotropic = 424.3625 Anisotropy = 353.7317 XX= 310.1349 YX= 78.9097 ZX= -63.3190 XY= 116.0629 YY= 462.5437 ZY= -112.8905 XZ= -59.7584 YZ= -171.5534 ZZ= 500.4088 Eigenvalues: 262.2550 350.6489 660.1836 21 C Isotropic = 142.0565 Anisotropy = 9.4523 XX= 135.7919 YX= 8.9947 ZX= -8.1286 XY= 1.4673 YY= 144.5343 ZY= 5.5789 XZ= -1.5895 YZ= 0.5125 ZZ= 145.8435 Eigenvalues: 131.1385 146.6731 148.3581 22 H Isotropic = 28.5310 Anisotropy = 12.4807 XX= 36.4018 YX= 1.0821 ZX= -1.8484 XY= 1.1831 YY= 24.0422 ZY= -1.6361 XZ= -1.8118 YZ= -2.1619 ZZ= 25.1489 Eigenvalues: 22.6147 26.1268 36.8515 23 H Isotropic = 28.6302 Anisotropy = 12.9368 XX= 26.4445 YX= 5.9816 ZX= 1.2608 XY= 5.2046 YY= 33.4506 ZY= 1.5655 XZ= 1.5254 YZ= 3.3450 ZZ= 25.9955 Eigenvalues: 23.3476 25.2882 37.2548 24 H Isotropic = 28.4293 Anisotropy = 8.5507 XX= 28.8472 YX= -1.8342 ZX= 0.9359 XY= -1.7858 YY= 33.0741 ZY= -2.0502 XZ= 1.5408 YZ= -1.3722 ZZ= 23.3666 Eigenvalues: 22.9227 28.2355 34.1298 25 H Isotropic = 28.6301 Anisotropy = 13.4886 XX= 25.9516 YX= 4.0030 ZX= -2.2311 XY= 4.6547 YY= 28.3617 ZY= -4.9769 XZ= -3.8462 YZ= -5.4535 ZZ= 31.5768 Eigenvalues: 22.5567 25.7110 37.6225 26 H Isotropic = 30.3931 Anisotropy = 5.7254 XX= 31.8933 YX= -0.7239 ZX= 0.5430 XY= -0.8892 YY= 28.4607 ZY= -4.3071 XZ= 0.4727 YZ= -3.8012 ZZ= 30.8251 Eigenvalues: 25.4018 31.5674 34.2100 27 O Isotropic = -231.9641 Anisotropy = 892.4297 XX= -321.1603 YX= -90.4503 ZX= 26.6346 XY= -80.1512 YY= 233.7440 ZY= 287.8387 XZ= 62.8110 YZ= 401.1878 ZZ= -608.4759 Eigenvalues: -743.4251 -315.4562 362.9890 28 C Isotropic = 154.5854 Anisotropy = 16.4219 XX= 165.4757 YX= -0.0822 ZX= 1.6882 XY= 1.4110 YY= 157.5845 ZY= 14.7270 XZ= -2.8734 YZ= 3.5757 ZZ= 140.6960 Eigenvalues: 136.6655 161.5574 165.5334 29 H Isotropic = 30.6611 Anisotropy = 9.2922 XX= 31.0019 YX= 3.1525 ZX= 0.1507 XY= 3.2736 YY= 34.8997 ZY= -1.2619 XZ= -0.9771 YZ= -1.1624 ZZ= 26.0818 Eigenvalues: 25.9181 29.2094 36.8559 30 H Isotropic = 29.3490 Anisotropy = 5.9921 XX= 33.2819 YX= -0.8606 ZX= -0.3594 XY= 0.4425 YY= 25.9570 ZY= -1.8617 XZ= 1.1834 YZ= -2.2670 ZZ= 28.8080 Eigenvalues: 24.8738 29.8294 33.3438 31 H Isotropic = 28.8990 Anisotropy = 8.7777 XX= 33.8606 YX= 0.8808 ZX= 0.9660 XY= 2.5818 YY= 29.6850 ZY= 3.0536 XZ= 0.6559 YZ= 2.3828 ZZ= 23.1514 Eigenvalues: 22.1657 29.7804 34.7508 32 C Isotropic = 73.3354 Anisotropy = 124.7518 XX= 68.7377 YX= -15.5141 ZX= 30.5663 XY= -10.0845 YY= 145.0095 ZY= 47.2995 XZ= 33.8272 YZ= 35.1044 ZZ= 6.2591 Eigenvalues: -18.6385 82.1415 156.5033 33 C Isotropic = 43.5048 Anisotropy = 148.6241 XX= 24.2807 YX= -23.3814 ZX= 32.5554 XY= -24.0787 YY= 119.3522 ZY= 50.8356 XZ= 20.0623 YZ= 64.9549 ZZ= -13.1184 Eigenvalues: -49.7215 37.6484 142.5876 34 H Isotropic = 26.4630 Anisotropy = 8.3452 XX= 31.9516 YX= 0.0735 ZX= 0.2757 XY= -1.0036 YY= 24.1580 ZY= 1.3128 XZ= -1.3732 YZ= 1.5818 ZZ= 23.2794 Eigenvalues: 22.2034 25.1591 32.0265 35 H Isotropic = 30.0671 Anisotropy = 7.3530 XX= 31.9035 YX= -2.3150 ZX= -2.8059 XY= -2.0727 YY= 28.3491 ZY= -1.1246 XZ= -4.2709 YZ= 0.4092 ZZ= 29.9488 Eigenvalues: 26.0012 29.2310 34.9692 36 C Isotropic = 163.5065 Anisotropy = 22.2003 XX= 151.0703 YX= -2.4899 ZX= 12.9488 XY= 13.2305 YY= 164.5784 ZY= 1.0560 XZ= 5.1708 YZ= -0.0020 ZZ= 174.8707 Eigenvalues: 146.6518 165.5609 178.3067 37 H Isotropic = 29.6580 Anisotropy = 6.7033 XX= 33.5426 YX= 0.8758 ZX= -0.7159 XY= 0.3919 YY= 27.0211 ZY= -2.5359 XZ= -2.2386 YZ= -1.3912 ZZ= 28.4103 Eigenvalues: 25.6176 29.2295 34.1269 38 H Isotropic = 29.7622 Anisotropy = 10.3241 XX= 28.2451 YX= -1.9918 ZX= 0.4236 XY= -2.4053 YY= 35.0419 ZY= -3.7717 XZ= 0.3187 YZ= -2.6439 ZZ= 25.9996 Eigenvalues: 24.9428 27.6989 36.6450 39 C Isotropic = 166.9127 Anisotropy = 18.3007 XX= 160.2879 YX= 10.5377 ZX= -1.1615 XY= 13.1666 YY= 169.1745 ZY= -4.7341 XZ= 2.0345 YZ= -4.6216 ZZ= 171.2758 Eigenvalues: 151.5969 170.0281 179.1132 40 H Isotropic = 29.2901 Anisotropy = 8.1592 XX= 28.0155 YX= -1.1081 ZX= -0.3692 XY= -1.3949 YY= 26.0787 ZY= 2.6512 XZ= -0.9832 YZ= 2.5565 ZZ= 33.7762 Eigenvalues: 24.9444 28.1964 34.7296 41 H Isotropic = 29.8923 Anisotropy = 10.1395 XX= 32.8715 YX= -2.3906 ZX= 4.0356 XY= -2.0006 YY= 26.4908 ZY= -1.5164 XZ= 4.3268 YZ= -1.4301 ZZ= 30.3147 Eigenvalues: 25.7945 27.2305 36.6520 42 C Isotropic = 136.5727 Anisotropy = 22.9720 XX= 133.3352 YX= -0.5366 ZX= 0.3812 XY= 5.8763 YY= 138.2572 ZY= 10.8927 XZ= 3.2856 YZ= 15.4039 ZZ= 138.1257 Eigenvalues: 125.0002 132.8306 151.8873 43 H Isotropic = 30.3313 Anisotropy = 8.5247 XX= 29.3536 YX= 0.5092 ZX= 1.5500 XY= 1.5078 YY= 33.5897 ZY= 5.0769 XZ= 1.0741 YZ= 2.8941 ZZ= 28.0508 Eigenvalues: 25.8206 29.1590 36.0145 44 H Isotropic = 28.8719 Anisotropy = 5.7519 XX= 29.7668 YX= -1.5763 ZX= 0.7166 XY= -2.0811 YY= 29.6039 ZY= -2.5754 XZ= 2.6810 YZ= -1.2449 ZZ= 27.2451 Eigenvalues: 26.0368 27.8725 32.7065 45 H Isotropic = 29.7923 Anisotropy = 7.7105 XX= 33.6574 YX= 2.1224 ZX= 0.5206 XY= 2.9134 YY= 29.3451 ZY= 0.4750 XZ= 1.1172 YZ= 0.7406 ZZ= 26.3744 Eigenvalues: 26.2358 28.2085 34.9326 46 C Isotropic = 168.7774 Anisotropy = 24.6784 XX= 162.7527 YX= -4.0079 ZX= -5.7795 XY= -9.5814 YY= 164.7458 ZY= -8.8372 XZ= 1.9457 YZ= -13.7568 ZZ= 178.8337 Eigenvalues: 153.3892 167.7133 185.2297 47 H Isotropic = 30.2723 Anisotropy = 8.7830 XX= 32.2100 YX= -4.4244 ZX= -0.8225 XY= -5.1525 YY= 29.6155 ZY= -1.9622 XZ= 0.7555 YZ= -2.4576 ZZ= 28.9913 Eigenvalues: 25.1055 29.5837 36.1276 48 H Isotropic = 30.6955 Anisotropy = 9.3824 XX= 32.5084 YX= 2.5071 ZX= -3.0938 XY= 2.7734 YY= 29.1418 ZY= -2.9816 XZ= -3.5285 YZ= -3.1309 ZZ= 30.4362 Eigenvalues: 26.6646 28.4714 36.9504 49 H Isotropic = 30.5860 Anisotropy = 8.5733 XX= 28.4817 YX= -0.5731 ZX= -0.5910 XY= -0.5380 YY= 28.1667 ZY= 2.8848 XZ= -0.2814 YZ= 3.2023 ZZ= 35.1095 Eigenvalues: 26.9325 28.5239 36.3015 50 C Isotropic = 166.4293 Anisotropy = 39.0842 XX= 178.7897 YX= -19.4510 ZX= -0.6303 XY= -17.9861 YY= 166.7458 ZY= 0.8096 XZ= -2.2145 YZ= 0.2115 ZZ= 153.7523 Eigenvalues: 152.8830 153.9194 192.4854 51 H Isotropic = 30.7870 Anisotropy = 10.0474 XX= 37.2630 YX= 0.8959 ZX= -1.5892 XY= -0.6696 YY= 27.6067 ZY= -0.2759 XZ= -1.3730 YZ= -0.4524 ZZ= 27.4913 Eigenvalues: 27.0563 27.8195 37.4853 52 H Isotropic = 30.7766 Anisotropy = 9.9397 XX= 29.2753 YX= -3.7520 ZX= -1.9269 XY= -3.5007 YY= 32.5648 ZY= 4.5207 XZ= -1.0924 YZ= 3.3757 ZZ= 30.4897 Eigenvalues: 26.5405 28.3862 37.4030 53 H Isotropic = 30.2250 Anisotropy = 8.2355 XX= 30.2479 YX= -4.8581 ZX= 0.6147 XY= -4.7881 YY= 29.8409 ZY= -3.4432 XZ= -0.7608 YZ= -2.4501 ZZ= 30.5863 Eigenvalues: 24.4007 30.5590 35.7154 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= 2.00D+02 4.65D+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= 3.23D+01 9.75D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 4.57D-01 7.75D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 9.77D-04 2.51D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.42D-06 1.48D-04. 103 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.27D-09 1.97D-06. 4 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.12D-12 7.80D-08. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.30D-15 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 905 with 162 vectors. Isotropic polarizability for W= 0.000000 301.11 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.640832D+01 -0.178508D+02 0.288354D+01 2 0.650540D+02 0.675034D+01 0.227184D+02 3 0.645487D+02 0.170509D+02 -0.992303D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.145727D+01 -0.305449D+02 0.921850D+02 2 0.698817D+02 0.115827D+02 0.122727D+03 3 0.238651D+02 -0.739440D+02 -0.130400D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.122203D+01 -0.688371D+01 -0.235179D+01 2 -0.688371D+01 0.113833D+01 -0.384445D+01 3 -0.235179D+01 -0.384445D+01 0.331933D+01 OR G Eigenvalues: -8.5797 4.2067 7.6086 Iso= -1.0785 Eigenvectors: (1) 0.698030 0.629477 0.341339 (2) -0.526481 0.128056 0.840488 (3) -0.485358 0.766394 -0.420795 w= 0.000000 a.u., Optical Rotation Beta= -1.0785 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -118.91 deg. AAT (total): 0.0253 0.1148 -0.0715 -0.0392 0.1564 -0.1780 -0.1247 -0.2246 0.0365 -0.0257 -0.0481 -0.1032 0.0958 -0.2616 -0.4109 0.2381 0.3602 0.1590 -0.0604 0.1653 0.0244 -0.1177 0.0309 -0.1969 -0.0608 0.0024 0.0464 -0.0558 -0.0895 0.0433 -0.0305 -0.0314 -0.0714 0.0039 0.0976 0.0025 0.0499 -0.0672 -0.2291 0.0901 0.0008 -0.0041 0.0668 0.0709 0.0373 -0.1791 0.1111 0.2815 -0.3586 -0.3933 0.8580 -0.1835 -0.1103 0.5024 -0.0120 -0.1340 0.0803 0.1340 0.0277 0.0308 -0.0393 -0.0070 -0.0029 0.0441 -0.0476 -0.0937 0.2034 -0.1257 0.5537 0.1867 0.0675 -0.0084 0.0958 0.4361 -0.0810 -0.5598 0.1061 0.5600 0.2290 -0.3614 -0.0013 0.3490 -0.2625 -0.1969 0.3882 -0.5616 0.0108 -0.1929 0.4068 0.0316 0.0538 -0.0420 -0.0553 0.1386 0.0223 0.0969 -0.1431 -0.3624 -0.0696 -0.0207 0.1240 0.1558 -0.0589 -0.0355 -0.0811 0.0521 0.1518 0.0176 0.1349 0.1820 0.1094 -0.2047 -0.0409 -0.1218 -0.1406 -0.0263 -0.0184 -0.0177 -0.1119 -0.0467 0.2114 0.1249 0.3011 -0.0541 -0.0898 -0.0867 0.0557 0.2086 0.0578 -0.0227 0.0017 -0.0555 -0.2257 0.0920 -0.1112 -0.0215 -0.0856 0.0702 -0.0249 -0.1149 0.2199 0.1140 -0.0191 0.0760 -0.0068 0.0108 0.0055 -0.0296 0.0506 -0.0591 -0.0444 0.1052 0.0384 0.1205 0.6787 -1.3234 -0.9701 0.1021 0.0084 0.7290 -0.5355 -0.1585 -0.3479 0.1341 -0.0091 -0.4370 0.3787 -0.5155 0.0637 -0.0835 -0.1019 -0.0229 -0.4717 0.1389 0.3841 0.0914 0.2863 -0.1474 -0.4488 -0.1312 0.0963 -0.1199 0.3175 -0.0948 0.0813 -0.1332 -0.0493 -0.0899 -0.2925 -0.0977 0.1354 -0.2905 -0.0382 0.1393 -0.0875 0.1647 -0.0350 0.0272 -0.0125 -0.0493 0.3056 0.0544 -0.0805 0.2137 -0.0506 -0.0278 0.1034 0.0243 -0.0968 -0.1460 0.2018 0.0066 0.4750 -0.0106 -0.0152 0.1430 -0.0075 0.1185 0.0727 -0.0820 0.0364 -0.1510 0.0979 -0.0098 -0.0295 -0.1105 0.0734 0.1366 0.1254 -0.0685 -0.1619 0.0520 0.2096 0.1496 -0.0537 -1.1833 0.3455 1.7750 -0.0534 0.0309 -0.3997 0.4718 0.0100 0.0102 -0.1186 0.9512 0.0345 0.3326 -1.1117 -0.0777 0.1216 -0.3279 -0.0883 0.0773 -0.1201 -0.2125 0.1050 0.2206 0.0561 -0.0218 0.0209 0.0068 0.3265 0.0669 -0.1939 -0.0132 0.0124 0.0816 -0.0222 0.0281 0.0113 -0.1113 0.1752 0.0968 0.0644 -0.1850 -0.1247 -0.0102 -0.0224 -0.0201 -0.0452 0.1766 -0.3092 0.0355 -0.1770 -0.0342 0.2268 0.0030 -0.0428 0.0277 0.0738 0.1222 0.0235 -0.1746 -0.1821 -0.1983 -0.0199 0.0169 -0.2003 -0.0760 -0.2348 -0.0927 0.0576 0.0895 0.0612 0.0223 0.1690 -0.0785 0.1195 -0.0286 -0.0435 -0.0456 -0.2125 -0.1858 -0.1880 -0.0736 0.0222 -0.2035 0.3513 -0.0211 0.1829 0.1888 -0.0597 0.1341 -0.0384 -0.0879 -0.1614 -0.1469 -0.0383 -0.0716 0.0773 0.2062 0.1329 -0.0128 0.0554 0.2091 0.1280 0.0190 -0.0370 -0.1413 -0.1257 -0.0915 -0.0144 -0.0783 0.0184 0.0664 0.0502 -0.0758 0.0351 0.0471 0.0691 0.0565 0.0570 -0.0696 -0.0184 0.1440 -0.0825 0.2001 0.3527 -0.1555 -0.0537 -0.0434 0.0945 0.0563 -0.0220 -0.0289 -0.1021 -0.2406 0.0669 0.0357 0.1735 -0.2980 -0.0964 -0.1837 0.5905 0.0098 -0.1042 0.0735 0.0231 0.1707 -0.2256 -0.2077 0.1180 0.0060 0.0540 0.0202 -0.1443 -0.0190 -0.1552 -0.0935 0.2418 -0.0955 0.0201 -0.0677 0.1050 0.1381 0.0294 -0.0401 -0.0866 0.0277 0.0136 -0.1649 0.0223 -0.0591 -0.0459 -0.0563 0.0775 0.0344 -0.1384 0.0088 0.1379 -0.0779 -0.0597 0.0412 0.1293 0.1441 0.1387 -0.0428 -0.2205 -0.1833 0.1424 0.0703 0.0783 -0.1252 0.0309 -0.2347 -0.0217 0.0368 0.1143 0.0988 -0.1899 0.0386 -0.0049 -0.1143 0.0981 -0.0221 0.2471 -0.1223 -0.2374 0.2327 -0.1496 0.0285 0.0458 0.0102 0.0458 -0.0134 0.0150 0.0153 -0.0430 -0.0254 -0.0359 -0.0395 -0.4060 -0.0199 -0.0123 -0.0750 0.0509 -0.2474 0.0513 0.0080 -0.0671 0.1084 0.1864 0.3045 -0.1722 -0.0471 0.2421 -0.3402 0.0577 0.1685 0.1651 -0.2249 -0.3233 -0.0100 0.0845 0.2726 0.2821 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 -- -88.87480 -88.87466 -19.12985 -10.27155 -10.25564 Alpha occ. eigenvalues -- -10.22315 -10.22278 -10.20751 -10.20417 -10.19680 Alpha occ. eigenvalues -- -10.19301 -10.18856 -10.18692 -10.18353 -10.18148 Alpha occ. eigenvalues -- -10.17837 -10.17805 -10.17705 -10.17580 -10.17345 Alpha occ. eigenvalues -- -10.17146 -10.17144 -10.17132 -7.93578 -7.93563 Alpha occ. eigenvalues -- -5.90097 -5.90078 -5.89739 -5.89728 -5.89025 Alpha occ. eigenvalues -- -5.89015 -1.03288 -0.86587 -0.85730 -0.82483 Alpha occ. eigenvalues -- -0.78725 -0.77561 -0.75680 -0.75181 -0.73081 Alpha occ. eigenvalues -- -0.72534 -0.70176 -0.67746 -0.67532 -0.65150 Alpha occ. eigenvalues -- -0.64297 -0.61674 -0.59278 -0.59099 -0.58230 Alpha occ. eigenvalues -- -0.55090 -0.51899 -0.50483 -0.49109 -0.48333 Alpha occ. eigenvalues -- -0.47737 -0.47380 -0.46652 -0.46070 -0.45705 Alpha occ. eigenvalues -- -0.44582 -0.44549 -0.42745 -0.42640 -0.42091 Alpha occ. eigenvalues -- -0.41427 -0.40627 -0.39598 -0.39472 -0.38838 Alpha occ. eigenvalues -- -0.38467 -0.37945 -0.37810 -0.37420 -0.36779 Alpha occ. eigenvalues -- -0.36445 -0.35981 -0.35273 -0.34898 -0.34613 Alpha occ. eigenvalues -- -0.34470 -0.33189 -0.33072 -0.32435 -0.31858 Alpha occ. eigenvalues -- -0.31425 -0.31225 -0.30333 -0.30158 -0.29076 Alpha occ. eigenvalues -- -0.28693 -0.23803 -0.23472 -0.22818 -0.22183 Alpha virt. eigenvalues -- -0.01668 -0.00071 0.01992 0.04274 0.06382 Alpha virt. eigenvalues -- 0.06635 0.08143 0.09251 0.10152 0.10975 Alpha virt. eigenvalues -- 0.11489 0.12143 0.12356 0.12475 0.13226 Alpha virt. eigenvalues -- 0.13734 0.13776 0.14255 0.14989 0.15280 Alpha virt. eigenvalues -- 0.15766 0.16335 0.16963 0.17515 0.17824 Alpha virt. eigenvalues -- 0.18228 0.18512 0.18888 0.19273 0.19521 Alpha virt. eigenvalues -- 0.19577 0.20052 0.20716 0.21369 0.21695 Alpha virt. eigenvalues -- 0.21946 0.22373 0.22462 0.23210 0.23569 Alpha virt. eigenvalues -- 0.24069 0.24427 0.25411 0.25568 0.26162 Alpha virt. eigenvalues -- 0.26738 0.27442 0.28314 0.29089 0.30169 Alpha virt. eigenvalues -- 0.30450 0.31678 0.32114 0.33640 0.34824 Alpha virt. eigenvalues -- 0.35280 0.36623 0.37682 0.38851 0.39876 Alpha virt. eigenvalues -- 0.40780 0.42690 0.43802 0.44952 0.46283 Alpha virt. eigenvalues -- 0.47213 0.48295 0.49279 0.50086 0.50719 Alpha virt. eigenvalues -- 0.51093 0.52253 0.53543 0.54327 0.54651 Alpha virt. eigenvalues -- 0.55766 0.56937 0.57252 0.57717 0.57905 Alpha virt. eigenvalues -- 0.58743 0.59282 0.59948 0.60828 0.61924 Alpha virt. eigenvalues -- 0.62392 0.62797 0.62893 0.63442 0.64653 Alpha virt. eigenvalues -- 0.65592 0.66786 0.67141 0.68143 0.68370 Alpha virt. eigenvalues -- 0.68616 0.70186 0.70879 0.71434 0.72345 Alpha virt. eigenvalues -- 0.72567 0.73377 0.73882 0.74496 0.76130 Alpha virt. eigenvalues -- 0.76600 0.77751 0.78417 0.80110 0.80486 Alpha virt. eigenvalues -- 0.81408 0.82196 0.82523 0.82923 0.83209 Alpha virt. eigenvalues -- 0.83594 0.83789 0.84153 0.84564 0.85333 Alpha virt. eigenvalues -- 0.85547 0.85883 0.86265 0.87147 0.87904 Alpha virt. eigenvalues -- 0.88090 0.88450 0.88858 0.89464 0.89590 Alpha virt. eigenvalues -- 0.90027 0.91088 0.91267 0.91766 0.92045 Alpha virt. eigenvalues -- 0.92423 0.92871 0.93373 0.93720 0.94413 Alpha virt. eigenvalues -- 0.94915 0.96075 0.96350 0.96644 0.97223 Alpha virt. eigenvalues -- 0.97840 0.98592 0.98792 0.99954 1.00486 Alpha virt. eigenvalues -- 1.00713 1.01173 1.02859 1.03644 1.04175 Alpha virt. eigenvalues -- 1.05207 1.05939 1.07628 1.08105 1.09710 Alpha virt. eigenvalues -- 1.10989 1.13379 1.14857 1.14947 1.16393 Alpha virt. eigenvalues -- 1.18437 1.21199 1.21484 1.24509 1.25905 Alpha virt. eigenvalues -- 1.28023 1.28651 1.30562 1.31277 1.32709 Alpha virt. eigenvalues -- 1.34951 1.36037 1.36751 1.39963 1.41149 Alpha virt. eigenvalues -- 1.41676 1.44254 1.44920 1.45423 1.45843 Alpha virt. eigenvalues -- 1.47502 1.49482 1.50172 1.52425 1.53414 Alpha virt. eigenvalues -- 1.54347 1.55687 1.58985 1.59254 1.60248 Alpha virt. eigenvalues -- 1.62486 1.64638 1.65022 1.65862 1.67176 Alpha virt. eigenvalues -- 1.68906 1.70401 1.70694 1.71373 1.71942 Alpha virt. eigenvalues -- 1.73140 1.75756 1.76568 1.76589 1.77554 Alpha virt. eigenvalues -- 1.78220 1.80326 1.80496 1.81853 1.82608 Alpha virt. eigenvalues -- 1.83441 1.83565 1.84920 1.85686 1.87008 Alpha virt. eigenvalues -- 1.87360 1.87958 1.88300 1.88670 1.89510 Alpha virt. eigenvalues -- 1.90435 1.91602 1.91924 1.93823 1.94077 Alpha virt. eigenvalues -- 1.94637 1.95844 1.96942 1.97572 1.98160 Alpha virt. eigenvalues -- 1.99215 2.00497 2.00962 2.01923 2.03478 Alpha virt. eigenvalues -- 2.03738 2.04827 2.05382 2.06064 2.06612 Alpha virt. eigenvalues -- 2.07063 2.08201 2.08784 2.09211 2.09726 Alpha virt. eigenvalues -- 2.10428 2.10971 2.11658 2.12960 2.13817 Alpha virt. eigenvalues -- 2.14223 2.14742 2.15823 2.16306 2.16464 Alpha virt. eigenvalues -- 2.17320 2.17878 2.18747 2.20314 2.21616 Alpha virt. eigenvalues -- 2.22451 2.23291 2.24818 2.25909 2.26320 Alpha virt. eigenvalues -- 2.28008 2.29109 2.29759 2.30749 2.30920 Alpha virt. eigenvalues -- 2.31014 2.32469 2.32965 2.33620 2.34299 Alpha virt. eigenvalues -- 2.35804 2.37153 2.37789 2.38760 2.39631 Alpha virt. eigenvalues -- 2.40659 2.42531 2.42569 2.43345 2.44573 Alpha virt. eigenvalues -- 2.45890 2.46358 2.47634 2.48771 2.49268 Alpha virt. eigenvalues -- 2.49579 2.50140 2.50975 2.51785 2.53858 Alpha virt. eigenvalues -- 2.53950 2.55568 2.56347 2.57331 2.59228 Alpha virt. eigenvalues -- 2.59789 2.60628 2.61887 2.62851 2.63142 Alpha virt. eigenvalues -- 2.63927 2.64617 2.65878 2.68041 2.68517 Alpha virt. eigenvalues -- 2.69772 2.70393 2.71323 2.71996 2.73188 Alpha virt. eigenvalues -- 2.74032 2.75012 2.75673 2.76855 2.77404 Alpha virt. eigenvalues -- 2.78288 2.79765 2.79845 2.80817 2.81036 Alpha virt. eigenvalues -- 2.81629 2.82052 2.83097 2.83600 2.85241 Alpha virt. eigenvalues -- 2.86046 2.86629 2.87508 2.87975 2.89545 Alpha virt. eigenvalues -- 2.90418 2.90960 2.91977 2.92727 2.94623 Alpha virt. eigenvalues -- 2.96600 2.97680 2.99536 3.01814 3.03329 Alpha virt. eigenvalues -- 3.05278 3.06236 3.07777 3.09078 3.13416 Alpha virt. eigenvalues -- 3.20986 3.22682 3.23012 3.25724 3.26746 Alpha virt. eigenvalues -- 3.28691 3.31312 3.32269 3.33591 3.35752 Alpha virt. eigenvalues -- 3.37207 3.37917 3.39993 3.42530 3.43944 Alpha virt. eigenvalues -- 3.44296 3.44808 3.45228 3.46090 3.46390 Alpha virt. eigenvalues -- 3.48172 3.48937 3.49563 3.50757 3.52262 Alpha virt. eigenvalues -- 3.53411 3.54033 3.55391 3.56681 3.58509 Alpha virt. eigenvalues -- 3.93582 4.00837 4.14836 4.23480 4.28996 Alpha virt. eigenvalues -- 4.35233 4.35687 4.43855 4.46423 4.49138 Alpha virt. eigenvalues -- 4.53000 4.55946 4.57264 4.58739 4.63297 Alpha virt. eigenvalues -- 4.67096 4.69867 4.72862 4.80568 4.84262 Alpha virt. eigenvalues -- 4.88152 4.91155 4.97304 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.031388 2 C -0.307857 3 C -0.160001 4 C -0.203381 5 C -0.195441 6 C -0.003546 7 H 0.116415 8 C -0.210103 9 S 0.065701 10 C -0.326997 11 H 0.115181 12 H 0.117421 13 H 0.109639 14 H 0.106180 15 H 0.134666 16 H 0.094703 17 C -0.345713 18 C 0.438172 19 C -0.340331 20 S 0.089181 21 C 0.014590 22 H 0.154700 23 H 0.155455 24 H 0.156802 25 H 0.156582 26 H 0.111760 27 O -0.505889 28 C -0.240742 29 H 0.109989 30 H 0.125744 31 H 0.113431 32 C -0.167420 33 C 0.107729 34 H 0.081604 35 H 0.117885 36 C -0.225739 37 H 0.118325 38 H 0.103981 39 C -0.190175 40 H 0.109639 41 H 0.093514 42 C -0.066846 43 H 0.128501 44 H 0.106587 45 H 0.086856 46 C -0.330725 47 H 0.103223 48 H 0.102308 49 H 0.107048 50 C -0.315415 51 H 0.102132 52 H 0.104934 53 H 0.107134 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085027 2 C -0.307857 3 C 0.072600 4 C 0.012438 5 C 0.033928 6 C -0.003546 8 C 0.029072 9 S 0.065701 10 C -0.016842 17 C -0.006079 18 C 0.438172 19 C -0.026947 20 S 0.089181 21 C 0.014590 27 O -0.505889 28 C -0.005654 32 C -0.085816 33 C 0.107729 36 C -0.003433 39 C 0.012977 42 C 0.020009 46 C -0.018147 50 C -0.001215 APT charges: 1 1 C 0.035398 2 C 0.414135 3 C 0.027075 4 C 0.130266 5 C 0.096128 6 C -0.074301 7 H -0.061971 8 C 0.010854 9 S -0.305775 10 C 0.148749 11 H -0.038507 12 H -0.032443 13 H -0.061455 14 H -0.060077 15 H 0.014337 16 H -0.058810 17 C 0.034953 18 C 0.926948 19 C 0.150425 20 S -0.267406 21 C 0.099392 22 H -0.041901 23 H -0.010557 24 H -0.028332 25 H -0.001296 26 H -0.014887 27 O -0.826485 28 C -0.114475 29 H -0.026823 30 H 0.016156 31 H -0.006178 32 C -0.084125 33 C 0.025025 34 H -0.000372 35 H -0.014195 36 C 0.060085 37 H 0.001188 38 H -0.053748 39 C 0.066712 40 H -0.002085 41 H -0.060062 42 C 0.153894 43 H -0.024710 44 H -0.006151 45 H -0.095256 46 C 0.057671 47 H -0.018095 48 H -0.032795 49 H -0.031542 50 C 0.091693 51 H -0.053695 52 H -0.038669 53 H -0.013908 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026573 2 C 0.414135 3 C -0.043875 4 C 0.008735 5 C 0.051655 6 C -0.074301 8 C 0.020832 9 S -0.305775 10 C 0.096291 17 C -0.020952 18 C 0.926948 19 C 0.120797 20 S -0.267406 21 C 0.099392 27 O -0.826485 28 C -0.145336 32 C -0.084497 33 C 0.025025 36 C 0.007525 39 C 0.004565 42 C 0.058638 46 C -0.024761 50 C -0.014578 Electronic spatial extent (au): = 8133.8188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7204 Y= 0.2332 Z= -1.7698 Tot= 1.9250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -144.3344 YY= -144.4204 ZZ= -163.8526 XY= 8.3548 XZ= -4.1749 YZ= -5.5642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5347 YY= 6.4488 ZZ= -12.9834 XY= 8.3548 XZ= -4.1749 YZ= -5.5642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4981 YYY= -0.9816 ZZZ= -1.2131 XYY= -27.6506 XXY= -29.0834 XXZ= 18.0419 XZZ= 8.1014 YZZ= -1.9676 YYZ= 12.2211 XYZ= 10.5399 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7273.7055 YYYY= -2112.4570 ZZZZ= -1469.4367 XXXY= 191.9150 XXXZ= -46.9214 YYYX= 87.1387 YYYZ= -4.4557 ZZZX= -32.0527 ZZZY= -15.2141 XXYY= -1486.0421 XXZZ= -1534.2449 YYZZ= -590.2679 XXYZ= -39.2114 YYXZ= 0.1455 ZZXY= 4.6908 N-N= 2.535583936333D+03 E-N=-8.946388550540D+03 KE= 1.640917527265D+03 Exact polarizability: 340.192 10.481 285.146 4.877 -1.610 277.998 Approx polarizability: 367.564 15.445 342.829 7.242 -2.984 363.406 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 --- -8.7962 0.0013 0.0014 0.0017 9.7875 13.9827 Low frequencies --- 40.3684 58.8581 86.1354 Diagonal vibrational polarizability: 74.6497459 22.5546285 19.0339695 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 -- 40.0616 58.7677 86.1225 Red. masses -- 4.0657 3.6214 4.6098 Frc consts -- 0.0038 0.0074 0.0201 IR Inten -- 2.4593 3.8569 0.5331 Dip. str. -- 244.9051 261.8204 24.6950 Rot. str. -- -6.5776 1.4007 0.7494 E-M angle -- 143.1567 84.6998 82.1156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 -0.01 0.03 0.04 0.01 -0.05 0.06 2 6 -0.01 0.02 -0.01 -0.02 0.04 0.01 0.00 0.00 -0.02 3 6 -0.02 0.01 -0.02 0.00 0.05 0.01 0.07 0.00 -0.11 4 6 0.02 0.04 -0.09 0.00 0.03 0.04 0.05 0.00 -0.08 5 6 0.01 0.04 -0.07 0.00 0.02 0.04 0.01 -0.02 -0.01 6 6 0.00 0.00 -0.04 -0.01 0.03 0.03 0.02 -0.05 0.04 7 1 -0.06 0.06 -0.06 0.00 0.01 0.04 0.05 -0.08 0.06 8 6 -0.01 0.01 -0.13 -0.03 0.02 0.06 0.00 -0.05 0.09 9 16 -0.07 0.00 0.05 -0.01 0.06 -0.03 0.04 -0.05 0.00 10 6 0.12 -0.09 0.12 0.22 -0.20 -0.05 0.03 -0.04 0.00 11 1 -0.07 -0.02 -0.04 0.02 0.06 0.02 0.16 -0.03 -0.10 12 1 -0.02 0.02 0.03 0.00 0.06 -0.01 0.06 0.05 -0.19 13 1 0.03 0.11 -0.11 -0.01 0.01 0.04 0.01 0.01 -0.12 14 1 0.04 0.00 -0.14 0.00 0.04 0.06 0.10 -0.01 -0.08 15 1 -0.01 0.06 -0.06 0.00 0.01 0.03 -0.04 0.00 0.00 16 1 0.02 0.04 -0.09 0.00 0.02 0.04 0.02 -0.02 0.00 17 6 0.05 -0.02 -0.03 -0.02 0.03 0.02 0.05 -0.08 0.03 18 6 -0.04 -0.04 0.00 0.01 0.03 0.00 0.00 -0.05 0.07 19 6 0.19 0.01 0.08 0.20 -0.06 -0.04 -0.05 0.08 0.06 20 16 0.06 0.05 0.01 -0.09 0.02 -0.03 -0.15 0.12 -0.03 21 6 0.01 0.03 0.03 -0.03 -0.05 -0.01 -0.03 0.06 -0.04 22 1 0.08 -0.20 0.18 0.12 -0.42 -0.04 -0.01 -0.09 -0.08 23 1 0.20 -0.11 0.14 0.45 -0.22 -0.08 0.12 -0.07 0.06 24 1 0.23 0.08 0.05 0.30 0.09 -0.01 -0.02 0.11 0.16 25 1 0.26 -0.03 0.12 0.24 -0.15 -0.05 -0.09 0.12 0.04 26 1 0.07 0.00 -0.06 -0.03 0.03 0.03 0.07 -0.08 0.01 27 8 -0.10 -0.09 -0.03 0.04 0.06 0.02 -0.01 -0.10 0.04 28 6 -0.03 -0.02 0.09 0.01 -0.01 -0.05 0.00 0.00 0.11 29 1 0.07 -0.03 -0.03 -0.02 0.03 0.02 0.05 -0.07 0.02 30 1 -0.03 -0.05 -0.14 -0.03 0.04 0.06 0.03 -0.01 0.10 31 1 0.01 0.03 -0.18 -0.04 0.03 0.07 -0.01 -0.06 0.13 32 6 0.00 0.05 -0.09 -0.04 -0.01 0.05 -0.01 -0.03 0.05 33 6 -0.02 0.01 -0.06 -0.03 -0.02 0.03 0.02 0.00 0.00 34 1 0.04 0.11 -0.07 -0.05 -0.04 0.04 -0.06 -0.02 0.05 35 1 0.06 -0.04 -0.02 -0.03 0.03 0.02 0.06 -0.09 0.05 36 6 -0.07 -0.07 -0.07 -0.02 0.02 0.04 0.09 -0.05 -0.03 37 1 -0.09 -0.10 -0.10 -0.01 0.06 0.06 0.12 -0.09 0.01 38 1 -0.08 -0.07 -0.11 -0.03 0.02 0.06 0.12 -0.04 -0.08 39 6 -0.09 -0.09 0.03 0.01 0.02 -0.01 0.08 -0.04 -0.03 40 1 -0.13 -0.14 0.04 0.04 0.05 -0.02 0.10 -0.08 0.01 41 1 -0.11 -0.11 0.05 0.01 0.01 -0.02 0.10 -0.03 -0.07 42 6 -0.04 -0.03 0.08 0.00 -0.02 -0.04 0.01 0.00 0.00 43 1 -0.06 -0.07 0.14 0.04 0.02 -0.08 0.00 -0.08 0.19 44 1 0.01 0.03 0.12 0.00 -0.04 -0.07 0.00 0.10 0.17 45 1 -0.03 -0.04 0.15 0.01 -0.03 -0.07 0.01 0.02 -0.02 46 6 0.07 0.10 0.06 -0.05 -0.09 -0.03 -0.12 0.13 -0.01 47 1 0.09 0.12 0.06 -0.04 -0.08 -0.03 -0.15 0.11 0.08 48 1 0.08 0.09 0.12 -0.05 -0.11 -0.06 -0.15 0.17 -0.03 49 1 0.09 0.14 0.02 -0.08 -0.12 0.00 -0.14 0.17 -0.04 50 6 0.00 0.02 0.03 -0.05 -0.07 -0.01 0.00 0.10 -0.16 51 1 0.01 0.02 0.09 -0.04 -0.09 -0.04 -0.03 0.13 -0.19 52 1 0.03 0.06 -0.01 -0.08 -0.09 0.01 -0.03 0.13 -0.19 53 1 -0.04 -0.02 0.01 -0.04 -0.05 0.01 0.08 0.06 -0.19 4 5 6 A A A Frequencies -- 120.8230 135.9594 152.2220 Red. masses -- 5.3180 4.2132 4.6626 Frc consts -- 0.0457 0.0459 0.0637 IR Inten -- 1.0145 1.4196 2.8155 Dip. str. -- 33.4978 41.6556 73.7873 Rot. str. -- -5.3441 0.5990 3.5173 E-M angle -- 152.4676 86.8389 68.1663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.02 0.02 0.02 0.02 0.03 -0.01 -0.07 2 6 -0.02 0.00 0.05 0.03 0.00 0.02 0.04 0.01 -0.09 3 6 0.02 0.04 0.08 -0.03 -0.02 0.01 0.05 0.02 -0.06 4 6 0.13 0.06 -0.03 0.04 0.06 -0.15 -0.04 -0.05 0.09 5 6 0.11 -0.01 -0.06 0.00 0.07 -0.07 -0.02 -0.05 0.04 6 6 0.03 -0.09 -0.06 0.03 0.02 0.01 -0.02 -0.01 -0.01 7 1 -0.05 -0.12 0.01 0.03 0.01 0.02 0.10 -0.03 -0.06 8 6 -0.01 -0.07 0.03 -0.03 0.01 0.04 -0.03 -0.04 0.02 9 16 -0.17 0.15 -0.01 0.08 0.00 -0.01 -0.01 0.01 -0.04 10 6 -0.05 -0.01 -0.04 0.02 0.03 -0.04 0.03 0.08 0.05 11 1 -0.07 0.00 0.06 -0.15 -0.09 -0.02 0.14 0.09 -0.04 12 1 0.03 0.08 0.17 -0.02 -0.04 0.13 0.04 -0.01 -0.16 13 1 0.19 0.19 -0.04 0.05 0.24 -0.21 -0.07 -0.21 0.12 14 1 0.19 0.00 -0.11 0.12 -0.04 -0.28 -0.10 0.05 0.21 15 1 0.09 0.01 -0.05 -0.06 0.11 -0.05 0.02 -0.08 0.03 16 1 0.18 -0.04 -0.08 -0.01 0.07 -0.08 -0.02 -0.06 0.05 17 6 0.02 -0.18 -0.12 0.07 -0.04 -0.01 -0.05 0.09 0.04 18 6 0.02 -0.06 -0.04 0.00 0.06 0.07 -0.04 -0.05 -0.03 19 6 0.02 -0.08 -0.09 0.03 -0.06 -0.05 0.12 0.07 0.00 20 16 -0.02 -0.08 0.02 0.13 -0.10 0.02 0.17 0.06 -0.06 21 6 0.00 0.06 0.03 -0.09 0.01 -0.01 -0.07 -0.01 0.02 22 1 -0.06 -0.07 0.05 0.05 0.09 -0.02 0.07 0.12 0.11 23 1 -0.02 0.02 -0.12 -0.05 0.05 -0.07 -0.04 0.07 0.08 24 1 0.04 -0.04 -0.18 0.00 -0.11 -0.08 0.10 0.05 -0.05 25 1 0.08 -0.16 -0.08 0.02 -0.06 -0.05 0.17 0.09 0.04 26 1 0.02 -0.22 -0.13 0.09 -0.07 -0.06 -0.06 0.12 0.08 27 8 0.00 -0.10 -0.06 -0.03 0.12 0.09 -0.06 -0.15 -0.07 28 6 -0.01 0.04 0.02 0.02 0.02 0.09 -0.06 0.00 0.01 29 1 0.03 -0.16 -0.21 0.06 -0.02 -0.04 -0.06 0.07 0.11 30 1 -0.04 -0.08 0.03 -0.02 0.04 0.05 -0.08 0.00 0.02 31 1 0.02 -0.08 0.00 -0.07 0.02 0.08 -0.04 -0.02 0.01 32 6 0.01 -0.04 0.07 -0.06 -0.04 0.02 -0.01 -0.11 0.07 33 6 0.02 0.03 0.07 -0.07 0.01 0.03 -0.02 -0.06 0.09 34 1 0.01 -0.06 0.07 -0.07 -0.07 0.01 0.01 -0.16 0.06 35 1 0.01 -0.24 -0.09 0.09 -0.07 0.04 -0.05 0.15 -0.02 36 6 0.08 0.05 0.07 -0.07 0.02 0.03 0.03 0.00 0.09 37 1 0.09 0.02 0.10 -0.06 0.08 0.04 0.04 -0.03 0.11 38 1 0.12 0.07 0.06 -0.13 -0.01 0.03 0.08 0.03 0.11 39 6 0.06 0.09 0.03 0.00 -0.04 0.00 0.00 0.06 0.03 40 1 0.05 0.10 0.03 0.06 -0.03 0.03 0.00 0.07 0.02 41 1 0.07 0.12 0.03 -0.01 -0.08 -0.04 0.02 0.10 0.03 42 6 0.02 0.07 0.01 -0.01 -0.03 0.01 -0.05 0.02 0.00 43 1 -0.06 0.02 0.05 0.05 -0.06 0.15 -0.09 -0.01 0.03 44 1 0.00 0.07 0.04 0.04 0.09 0.14 -0.06 0.02 0.02 45 1 0.01 0.09 -0.02 0.00 -0.06 -0.01 -0.06 0.03 -0.05 46 6 -0.04 0.04 0.03 -0.17 0.05 0.02 -0.19 -0.06 0.01 47 1 -0.06 0.02 0.04 -0.15 0.08 0.09 -0.25 -0.12 0.04 48 1 -0.06 0.06 0.00 -0.16 0.03 -0.03 -0.24 0.00 -0.07 49 1 -0.04 0.03 0.04 -0.24 0.09 -0.01 -0.19 -0.09 0.04 50 6 0.03 0.09 0.02 -0.13 -0.04 -0.12 -0.01 0.07 -0.02 51 1 0.00 0.12 -0.03 -0.11 -0.08 -0.18 -0.06 0.12 -0.13 52 1 0.03 0.07 0.04 -0.23 -0.02 -0.13 -0.03 0.01 0.04 53 1 0.08 0.12 0.03 -0.10 -0.07 -0.14 0.10 0.15 0.02 7 8 9 A A A Frequencies -- 166.5689 182.2788 194.9874 Red. masses -- 5.5510 2.9701 2.4622 Frc consts -- 0.0907 0.0581 0.0552 IR Inten -- 1.9400 0.4424 0.3708 Dip. str. -- 46.4645 9.6834 7.5856 Rot. str. -- 6.5752 -6.0585 -3.8320 E-M angle -- 69.8046 171.9144 119.2815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.06 0.00 -0.01 -0.02 0.02 -0.04 0.02 2 6 0.01 0.04 0.09 0.01 -0.01 0.00 0.02 -0.01 0.00 3 6 -0.05 0.03 0.11 0.03 0.00 0.03 0.05 0.00 0.00 4 6 -0.02 0.08 0.02 -0.02 -0.07 0.15 0.00 -0.02 0.05 5 6 0.03 0.13 -0.06 0.09 -0.01 -0.02 0.03 -0.01 0.00 6 6 -0.01 0.08 -0.06 0.04 -0.01 -0.07 0.01 -0.02 -0.01 7 1 -0.05 -0.01 0.05 -0.03 -0.03 -0.03 0.03 -0.05 0.02 8 6 0.00 0.07 0.11 -0.02 -0.01 -0.03 0.00 -0.05 0.02 9 16 0.19 0.01 0.02 0.04 -0.03 0.00 -0.01 0.03 0.00 10 6 0.08 0.01 -0.09 0.02 -0.02 -0.01 0.01 0.01 0.00 11 1 -0.14 0.01 0.09 0.10 0.07 0.06 0.11 0.02 0.01 12 1 -0.04 -0.01 0.19 0.02 0.01 -0.04 0.04 0.00 -0.06 13 1 0.03 0.10 0.06 0.03 -0.28 0.27 0.00 -0.11 0.09 14 1 -0.09 0.05 -0.03 -0.19 0.04 0.28 -0.06 0.02 0.11 15 1 0.09 0.18 -0.02 0.21 0.00 0.00 0.06 0.01 0.01 16 1 0.05 0.16 -0.15 0.09 0.01 -0.10 0.04 0.00 -0.03 17 6 -0.05 0.01 -0.12 0.00 -0.04 -0.10 -0.02 -0.05 -0.04 18 6 -0.05 -0.02 -0.09 0.05 0.00 -0.07 0.02 0.05 0.00 19 6 -0.04 -0.01 -0.01 -0.02 0.01 0.02 0.01 0.01 0.00 20 16 -0.03 -0.03 0.07 -0.02 0.02 0.00 0.00 0.01 0.00 21 6 -0.01 -0.03 0.00 -0.03 0.04 0.04 -0.01 0.00 0.00 22 1 0.06 0.00 -0.17 0.01 -0.02 -0.05 0.01 0.00 0.00 23 1 0.12 0.01 -0.11 0.04 -0.02 0.01 0.02 0.01 -0.01 24 1 -0.04 -0.03 0.07 -0.02 0.00 0.06 0.01 0.01 0.00 25 1 -0.13 -0.02 -0.07 -0.05 0.03 0.01 0.01 0.00 -0.01 26 1 -0.07 -0.01 -0.09 -0.03 0.02 -0.03 -0.04 -0.06 -0.01 27 8 -0.10 -0.17 -0.17 0.03 -0.03 -0.09 0.05 0.15 0.05 28 6 -0.05 -0.02 -0.03 0.06 0.04 0.02 0.01 0.01 -0.05 29 1 -0.01 0.01 -0.20 0.08 -0.07 -0.14 0.00 -0.05 -0.08 30 1 0.04 0.13 0.11 -0.03 -0.02 -0.03 0.04 -0.03 0.02 31 1 -0.02 0.06 0.17 -0.02 -0.01 -0.04 -0.04 -0.04 0.06 32 6 -0.02 0.02 0.05 -0.02 0.01 -0.01 -0.01 -0.10 -0.03 33 6 0.01 -0.07 -0.01 -0.05 0.07 0.03 0.00 -0.07 -0.04 34 1 -0.05 0.06 0.06 -0.01 0.00 -0.02 -0.04 -0.12 -0.04 35 1 -0.09 -0.05 -0.12 -0.08 -0.08 -0.15 -0.05 -0.07 -0.05 36 6 0.03 -0.12 -0.03 -0.07 0.07 0.03 -0.05 -0.08 -0.04 37 1 0.03 -0.24 -0.03 -0.07 0.12 0.03 -0.07 -0.12 -0.08 38 1 0.14 -0.07 -0.07 -0.13 0.05 0.03 -0.01 -0.06 -0.04 39 6 -0.08 -0.03 0.01 -0.01 0.01 0.04 -0.12 -0.05 0.02 40 1 -0.18 -0.05 -0.03 0.03 0.03 0.05 -0.19 -0.06 -0.01 41 1 -0.07 0.05 0.08 -0.03 -0.04 0.02 -0.13 -0.02 0.08 42 6 -0.07 -0.02 0.01 0.03 0.01 0.04 -0.05 -0.04 0.03 43 1 -0.07 -0.02 -0.02 0.01 0.01 0.06 0.03 0.06 -0.10 44 1 -0.02 -0.01 -0.03 0.11 0.07 0.04 0.02 -0.07 -0.09 45 1 -0.07 -0.02 0.04 0.05 -0.02 0.05 -0.03 -0.07 0.07 46 6 -0.04 -0.05 -0.01 0.00 0.12 0.07 -0.03 0.05 0.03 47 1 -0.07 -0.09 -0.02 -0.01 0.11 0.09 -0.25 -0.22 -0.07 48 1 -0.07 -0.01 -0.03 -0.01 0.16 0.15 -0.19 0.38 0.20 49 1 -0.01 -0.07 0.01 0.05 0.18 0.01 0.35 0.07 -0.03 50 6 0.07 0.08 0.03 -0.14 -0.10 -0.04 0.06 0.11 0.00 51 1 0.01 0.16 0.01 -0.08 -0.23 -0.15 -0.01 0.18 -0.14 52 1 0.13 0.03 0.07 -0.32 -0.13 0.00 0.07 0.00 0.10 53 1 0.12 0.13 0.06 -0.13 -0.08 -0.02 0.19 0.24 0.07 10 11 12 A A A Frequencies -- 208.3908 212.8543 234.6974 Red. masses -- 1.4517 3.0426 2.4630 Frc consts -- 0.0371 0.0812 0.0799 IR Inten -- 0.1921 1.5777 0.7820 Dip. str. -- 3.6771 29.5701 13.2924 Rot. str. -- 0.4040 5.7158 -6.4158 E-M angle -- 87.3295 32.9897 144.5352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.01 -0.03 0.00 0.02 0.02 -0.04 2 6 -0.01 0.00 -0.01 0.02 0.01 0.02 0.00 0.00 -0.01 3 6 -0.03 0.00 -0.01 0.04 0.02 0.03 -0.01 0.00 0.02 4 6 0.01 0.02 -0.06 0.14 0.04 -0.05 0.08 0.02 -0.05 5 6 -0.03 0.00 0.00 0.02 -0.10 0.08 0.02 -0.05 0.02 6 6 -0.01 0.03 0.00 0.01 -0.07 0.04 0.04 0.03 -0.04 7 1 0.00 0.01 -0.01 -0.01 0.02 0.00 0.00 0.02 -0.04 8 6 0.00 0.03 0.02 -0.02 -0.07 -0.10 -0.01 0.02 -0.01 9 16 -0.03 -0.01 0.00 0.09 0.00 0.01 -0.03 -0.03 0.02 10 6 -0.02 -0.01 0.01 0.05 0.00 -0.02 -0.02 -0.06 0.01 11 1 -0.08 -0.03 -0.02 -0.05 -0.01 0.01 -0.08 -0.01 0.00 12 1 -0.02 -0.01 0.04 0.05 0.05 0.12 0.00 0.02 0.10 13 1 0.00 0.11 -0.10 0.12 0.26 -0.15 0.08 0.14 -0.09 14 1 0.08 -0.03 -0.11 0.34 -0.05 -0.15 0.18 -0.04 -0.10 15 1 -0.07 -0.03 -0.02 -0.10 -0.18 0.01 -0.03 -0.14 -0.05 16 1 -0.04 -0.01 0.05 0.06 -0.17 0.22 0.01 -0.08 0.14 17 6 -0.02 0.07 0.03 -0.02 -0.02 0.07 -0.02 0.15 0.01 18 6 0.01 0.00 -0.02 -0.01 -0.05 0.01 0.07 0.03 -0.08 19 6 0.00 -0.01 0.00 -0.03 0.02 0.03 -0.06 -0.02 0.03 20 16 0.00 -0.01 0.00 -0.01 0.02 0.03 -0.02 -0.02 -0.01 21 6 0.02 -0.01 0.01 -0.04 0.03 -0.01 -0.02 -0.01 0.03 22 1 -0.02 -0.01 0.02 0.03 -0.02 -0.09 -0.04 -0.11 -0.03 23 1 -0.02 -0.01 0.01 0.09 -0.01 -0.02 0.04 -0.07 0.01 24 1 -0.01 -0.01 -0.01 -0.04 0.00 0.10 -0.07 -0.05 0.09 25 1 0.01 -0.01 0.01 -0.09 0.06 0.00 -0.09 0.03 0.03 26 1 -0.01 0.07 0.02 -0.01 -0.09 0.03 -0.03 0.17 0.04 27 8 0.01 -0.03 -0.03 0.02 -0.07 0.00 0.08 0.01 -0.09 28 6 0.02 -0.02 -0.02 -0.05 0.03 -0.04 0.07 0.03 -0.03 29 1 -0.05 0.08 0.07 -0.11 0.03 0.10 -0.05 0.15 0.10 30 1 0.00 0.06 0.03 -0.03 -0.15 -0.11 -0.03 0.05 -0.01 31 1 0.01 0.02 0.04 -0.04 -0.03 -0.15 -0.03 0.03 0.00 32 6 0.01 0.03 0.04 -0.02 -0.05 -0.09 0.00 -0.03 0.01 33 6 0.02 0.00 0.02 -0.05 0.05 -0.03 -0.01 -0.04 0.03 34 1 0.01 0.03 0.04 -0.01 -0.10 -0.10 0.02 -0.05 0.01 35 1 0.01 0.12 0.02 0.06 0.04 0.09 0.00 0.25 -0.04 36 6 0.05 -0.02 0.01 -0.08 0.09 -0.02 -0.04 -0.02 0.04 37 1 0.05 -0.07 0.02 -0.09 0.10 -0.03 -0.05 0.02 0.02 38 1 0.09 -0.01 -0.02 -0.08 0.09 0.01 -0.08 -0.03 0.07 39 6 0.02 0.00 0.02 -0.08 0.09 -0.02 -0.02 -0.04 0.03 40 1 -0.02 0.01 0.00 -0.09 0.11 -0.04 0.01 -0.04 0.05 41 1 0.02 0.02 0.06 -0.09 0.08 0.02 -0.02 -0.07 0.00 42 6 0.03 -0.01 0.01 -0.04 0.06 -0.03 0.01 -0.03 0.03 43 1 0.01 0.01 -0.04 -0.06 0.07 -0.08 0.05 0.02 -0.01 44 1 0.03 -0.04 -0.04 -0.10 -0.01 -0.07 0.14 0.03 -0.02 45 1 0.03 -0.01 0.01 -0.04 0.05 -0.04 0.03 -0.08 0.04 46 6 0.03 0.04 0.03 0.01 -0.02 -0.04 -0.09 0.03 0.05 47 1 -0.13 -0.16 -0.05 -0.05 -0.10 -0.12 -0.11 0.01 0.10 48 1 -0.09 0.28 0.19 -0.03 0.05 0.01 -0.11 0.06 0.04 49 1 0.32 0.06 -0.02 0.13 -0.06 -0.01 -0.10 0.05 0.03 50 6 -0.02 -0.06 -0.04 -0.06 0.01 0.07 0.03 0.06 0.00 51 1 -0.03 -0.14 -0.47 -0.05 -0.03 -0.06 0.02 0.16 0.36 52 1 -0.28 -0.31 0.19 -0.11 -0.12 0.18 0.25 0.30 -0.23 53 1 0.21 0.22 0.11 -0.03 0.15 0.15 -0.13 -0.21 -0.15 13 14 15 A A A Frequencies -- 239.8533 262.5769 271.9879 Red. masses -- 1.8337 1.8538 2.4061 Frc consts -- 0.0622 0.0753 0.1049 IR Inten -- 0.0423 0.2445 3.1606 Dip. str. -- 0.7043 3.7147 46.3579 Rot. str. -- -1.8894 -3.6615 -0.4521 E-M angle -- 151.4214 130.7379 97.3369 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.03 0.01 0.03 -0.02 0.01 0.01 0.04 2 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.02 3 6 0.01 0.00 0.01 -0.01 0.00 0.01 0.08 0.00 -0.07 4 6 0.01 -0.01 0.03 -0.04 0.01 0.02 0.02 0.00 -0.02 5 6 0.04 0.03 -0.02 0.01 0.08 -0.04 0.03 0.05 0.00 6 6 0.04 0.02 -0.01 0.01 0.03 0.00 0.03 0.03 0.02 7 1 -0.02 0.06 -0.03 -0.01 0.06 -0.02 0.01 0.00 0.04 8 6 0.01 0.02 -0.08 -0.01 0.00 -0.05 -0.01 0.02 0.06 9 16 -0.02 -0.03 0.01 -0.01 0.01 0.01 0.00 -0.05 0.02 10 6 -0.02 -0.04 0.01 0.01 -0.05 -0.02 -0.07 0.08 0.06 11 1 0.04 0.01 0.02 0.01 0.01 0.02 0.23 -0.03 -0.04 12 1 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.07 0.06 -0.21 13 1 0.02 -0.07 0.06 -0.02 -0.06 0.06 -0.01 -0.06 -0.02 14 1 -0.06 0.01 0.06 -0.13 0.03 0.04 -0.01 0.03 0.01 15 1 0.08 0.04 -0.01 0.06 0.13 0.01 0.04 0.07 0.02 16 1 0.03 0.05 -0.05 0.00 0.11 -0.12 0.02 0.07 -0.03 17 6 0.11 0.03 0.01 0.13 0.03 0.03 0.08 0.03 0.04 18 6 0.02 0.02 0.01 -0.03 -0.02 0.03 0.02 0.00 0.00 19 6 -0.04 -0.02 0.02 -0.06 -0.01 0.03 0.13 -0.07 -0.08 20 16 -0.03 -0.02 -0.01 0.00 -0.01 0.01 -0.07 -0.04 0.00 21 6 0.00 0.01 0.01 0.00 -0.03 -0.02 -0.03 0.01 -0.02 22 1 -0.04 -0.06 -0.01 -0.03 -0.12 -0.08 0.04 0.27 0.22 23 1 0.01 -0.05 0.00 0.10 -0.06 -0.02 -0.32 0.13 0.02 24 1 -0.04 -0.03 0.04 -0.09 -0.05 0.12 0.18 0.04 -0.32 25 1 -0.05 0.00 0.02 -0.13 0.06 0.01 0.32 -0.25 -0.02 26 1 0.14 0.12 0.02 0.16 0.15 0.04 0.11 0.11 0.03 27 8 0.00 0.01 0.01 -0.06 -0.03 0.02 0.03 -0.07 -0.03 28 6 0.03 0.03 0.05 -0.02 -0.04 0.00 0.00 0.03 -0.02 29 1 0.18 -0.02 0.06 0.22 -0.04 0.08 0.13 -0.01 0.08 30 1 -0.02 -0.03 -0.08 -0.04 -0.03 -0.05 0.04 0.06 0.06 31 1 0.01 0.04 -0.12 -0.04 0.03 -0.08 -0.03 0.02 0.10 32 6 0.02 0.03 -0.03 0.00 -0.08 -0.02 -0.04 0.00 -0.01 33 6 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.03 0.02 -0.02 34 1 0.04 0.04 -0.02 0.03 -0.17 -0.05 -0.07 -0.02 -0.01 35 1 0.08 0.01 0.00 0.07 -0.02 0.02 0.06 0.02 0.04 36 6 -0.02 -0.01 -0.01 -0.01 0.07 0.04 -0.04 0.02 -0.03 37 1 -0.02 -0.05 -0.02 -0.01 0.18 0.04 -0.03 0.00 -0.03 38 1 0.01 0.00 -0.03 -0.09 0.05 0.10 -0.03 0.02 -0.03 39 6 -0.05 0.01 0.02 0.07 0.03 -0.03 -0.04 0.02 -0.02 40 1 -0.10 0.02 -0.01 0.15 0.06 0.00 -0.05 0.02 -0.03 41 1 -0.06 0.02 0.08 0.07 -0.01 -0.09 -0.05 0.02 -0.01 42 6 0.00 0.01 0.02 0.01 0.00 -0.04 -0.02 0.02 -0.02 43 1 0.03 -0.01 0.08 -0.01 -0.04 0.00 0.01 0.03 -0.03 44 1 0.05 0.07 0.07 -0.05 -0.04 0.00 0.00 0.02 -0.02 45 1 0.02 -0.02 0.04 -0.01 0.03 -0.10 -0.01 -0.01 -0.02 46 6 -0.09 -0.09 -0.04 0.01 -0.01 -0.01 0.00 -0.01 -0.02 47 1 0.01 0.04 0.02 -0.20 -0.28 -0.13 -0.07 -0.11 -0.10 48 1 -0.02 -0.27 -0.25 -0.14 0.31 0.17 -0.05 0.11 0.05 49 1 -0.33 -0.16 0.06 0.39 -0.01 -0.06 0.16 -0.02 -0.03 50 6 0.03 0.06 0.01 0.02 0.01 0.00 -0.04 0.01 0.05 51 1 -0.03 0.07 -0.36 0.02 0.05 0.14 -0.02 0.01 0.17 52 1 -0.12 -0.19 0.23 0.12 0.08 -0.07 0.05 0.06 0.00 53 1 0.26 0.35 0.16 -0.04 -0.08 -0.05 -0.13 -0.05 0.02 16 17 18 A A A Frequencies -- 276.7292 285.3645 314.9103 Red. masses -- 2.6596 3.9053 2.0328 Frc consts -- 0.1200 0.1874 0.1188 IR Inten -- 0.6408 1.1178 2.9107 Dip. str. -- 9.2378 15.6274 36.8742 Rot. str. -- -0.3570 7.9917 -2.3604 E-M angle -- 92.6893 30.5220 115.5342 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.05 -0.07 0.04 -0.02 0.02 0.00 0.01 2 6 0.04 -0.02 0.01 -0.06 0.02 -0.07 0.00 -0.01 0.00 3 6 0.14 -0.01 -0.10 -0.09 0.05 0.06 -0.08 -0.05 0.04 4 6 0.01 -0.01 -0.02 0.04 0.01 0.05 -0.06 -0.04 0.00 5 6 0.00 0.03 0.01 0.05 -0.01 0.03 -0.04 -0.02 -0.02 6 6 0.01 0.03 0.01 0.01 -0.03 0.03 0.02 0.02 -0.01 7 1 0.08 -0.07 0.05 0.00 0.01 -0.01 0.03 -0.03 0.01 8 6 0.03 0.00 0.12 -0.07 0.10 0.12 0.00 -0.02 0.04 9 16 -0.05 0.05 0.02 -0.03 -0.09 -0.06 -0.01 0.02 -0.02 10 6 0.02 -0.09 -0.03 0.00 -0.06 0.00 0.01 0.02 0.00 11 1 0.34 -0.05 -0.07 -0.24 0.11 0.04 -0.19 -0.02 0.02 12 1 0.12 0.04 -0.31 -0.08 0.05 0.22 -0.07 -0.11 0.14 13 1 -0.06 -0.11 -0.04 0.09 0.07 0.07 -0.03 -0.03 0.02 14 1 -0.03 0.03 0.03 0.08 -0.01 0.03 -0.06 -0.05 -0.01 15 1 0.00 0.04 0.01 0.07 0.00 0.04 -0.02 -0.05 -0.03 16 1 -0.01 0.04 0.00 0.07 -0.01 0.00 -0.08 0.00 0.01 17 6 0.00 0.05 0.02 0.11 -0.10 0.02 0.00 0.01 -0.02 18 6 -0.01 0.03 0.00 0.03 -0.05 0.02 0.04 0.06 0.00 19 6 -0.11 -0.02 0.05 -0.03 0.03 0.03 0.02 0.02 -0.01 20 16 0.06 -0.05 0.01 0.09 0.02 -0.08 -0.01 0.02 0.00 21 6 -0.01 0.02 -0.02 -0.04 0.03 -0.01 -0.01 0.00 -0.02 22 1 -0.06 -0.24 -0.12 -0.02 -0.09 -0.05 0.01 0.03 0.01 23 1 0.20 -0.11 -0.04 0.05 -0.09 0.06 -0.01 0.02 0.01 24 1 -0.16 -0.12 0.21 -0.08 -0.05 0.12 0.03 0.04 -0.02 25 1 -0.23 0.12 0.02 -0.09 0.16 0.04 0.03 0.00 -0.01 26 1 0.01 0.02 -0.01 0.15 -0.05 -0.01 0.02 -0.30 -0.21 27 8 -0.02 -0.03 -0.03 0.11 -0.04 0.04 0.03 -0.03 -0.04 28 6 -0.01 0.05 0.01 0.00 0.01 -0.03 0.07 0.09 0.13 29 1 -0.05 0.07 0.04 0.18 -0.13 -0.01 -0.30 0.17 -0.02 30 1 0.12 0.11 0.13 -0.03 0.24 0.14 0.06 0.05 0.05 31 1 -0.03 -0.03 0.26 -0.04 0.01 0.24 -0.06 -0.02 0.12 32 6 -0.03 -0.03 -0.01 -0.10 0.13 0.07 -0.03 -0.09 -0.04 33 6 -0.01 0.02 -0.05 -0.06 0.05 -0.01 -0.02 0.01 -0.04 34 1 -0.09 -0.02 -0.01 -0.14 0.19 0.09 -0.06 -0.15 -0.06 35 1 0.04 0.08 0.03 0.08 -0.19 0.06 0.27 0.12 0.15 36 6 0.00 -0.02 -0.06 0.01 -0.04 -0.05 -0.02 0.02 -0.04 37 1 0.01 -0.10 -0.06 0.04 -0.14 -0.01 0.00 0.05 -0.02 38 1 0.07 0.01 -0.10 0.08 -0.02 -0.14 -0.06 -0.01 -0.05 39 6 -0.06 0.02 -0.02 -0.03 -0.01 -0.02 0.04 -0.03 -0.04 40 1 -0.13 0.01 -0.05 -0.06 -0.03 -0.03 0.08 -0.05 -0.01 41 1 -0.07 0.06 0.04 -0.02 0.02 0.00 0.03 -0.06 -0.08 42 6 -0.03 0.03 -0.01 -0.02 0.02 -0.01 0.02 0.01 -0.02 43 1 0.00 0.02 0.04 0.00 0.06 -0.08 0.08 -0.11 0.30 44 1 -0.01 0.08 0.03 -0.02 -0.05 -0.07 0.14 0.28 0.23 45 1 -0.02 0.01 0.01 -0.01 -0.01 -0.01 0.04 -0.03 -0.03 46 6 0.06 0.02 -0.02 0.02 -0.01 -0.04 0.02 -0.04 -0.03 47 1 0.13 0.12 -0.01 -0.04 -0.11 -0.15 -0.04 -0.11 -0.07 48 1 0.12 -0.09 -0.04 -0.02 0.09 0.04 -0.02 0.03 0.00 49 1 -0.05 0.03 -0.02 0.19 -0.05 -0.02 0.12 -0.07 -0.02 50 6 -0.06 -0.04 0.04 -0.03 0.05 0.08 0.00 0.01 0.08 51 1 -0.02 -0.11 0.07 -0.04 0.09 0.17 0.00 0.01 0.04 52 1 -0.08 -0.05 0.04 0.08 0.06 0.07 0.02 -0.06 0.14 53 1 -0.13 -0.04 0.04 -0.09 0.05 0.08 0.00 0.09 0.13 19 20 21 A A A Frequencies -- 318.0960 329.3440 331.0885 Red. masses -- 4.3162 2.7341 2.6373 Frc consts -- 0.2573 0.1747 0.1703 IR Inten -- 6.0128 1.8329 4.5961 Dip. str. -- 75.4099 22.2018 55.3805 Rot. str. -- 20.6145 5.7062 0.9482 E-M angle -- 54.9994 70.3162 78.3651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 0.01 -0.02 -0.06 0.04 -0.01 0.02 2 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.02 -0.01 -0.01 3 6 -0.08 -0.10 -0.09 -0.07 -0.03 0.04 -0.04 -0.01 0.09 4 6 -0.16 -0.09 -0.11 -0.01 -0.07 0.02 0.00 0.05 0.01 5 6 -0.12 0.00 -0.06 -0.02 -0.16 -0.04 0.03 0.13 0.00 6 6 -0.01 -0.02 0.05 0.03 -0.04 -0.09 0.01 0.03 0.05 7 1 -0.05 0.05 0.03 -0.01 -0.07 -0.06 0.05 0.04 0.02 8 6 -0.03 -0.03 -0.07 0.00 0.01 0.07 0.00 -0.08 -0.06 9 16 0.02 0.10 -0.01 0.02 0.05 0.01 -0.02 -0.04 -0.03 10 6 0.05 0.04 -0.05 0.02 0.04 0.00 -0.02 -0.01 0.01 11 1 -0.01 -0.16 -0.09 -0.16 -0.01 0.03 -0.19 0.02 0.06 12 1 -0.08 -0.15 -0.16 -0.06 -0.07 0.14 -0.02 -0.06 0.24 13 1 -0.18 -0.14 -0.11 0.04 -0.05 0.05 0.02 0.10 0.01 14 1 -0.20 -0.07 -0.09 0.02 -0.06 0.03 -0.04 0.00 -0.06 15 1 -0.10 0.06 -0.01 -0.05 -0.31 -0.13 0.08 0.25 0.08 16 1 -0.19 0.06 -0.11 -0.05 -0.20 0.14 0.05 0.17 -0.17 17 6 0.07 -0.05 0.06 0.19 0.05 0.02 -0.01 0.03 0.03 18 6 0.07 0.00 -0.01 -0.03 -0.01 -0.04 0.01 0.04 0.03 19 6 -0.01 0.03 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 20 16 0.02 0.02 0.09 -0.03 0.01 0.03 -0.01 0.02 -0.04 21 6 -0.03 0.03 0.03 0.00 0.00 -0.02 -0.02 0.00 0.00 22 1 0.02 -0.02 -0.07 0.03 0.05 0.02 -0.01 0.01 0.01 23 1 0.11 0.03 -0.05 0.00 0.05 -0.01 -0.04 -0.01 0.03 24 1 0.00 0.04 0.03 0.04 0.04 -0.02 0.01 0.02 -0.02 25 1 -0.06 0.00 -0.05 0.04 -0.03 -0.01 0.03 0.02 0.01 26 1 0.10 0.15 0.12 0.26 0.24 0.01 -0.04 0.06 0.09 27 8 0.23 -0.10 -0.02 -0.08 0.08 -0.01 0.05 -0.01 0.02 28 6 0.05 0.04 -0.09 -0.03 -0.01 -0.02 -0.02 0.06 -0.02 29 1 0.28 -0.17 0.07 0.29 -0.06 0.18 0.02 0.01 0.02 30 1 -0.09 -0.16 -0.09 0.05 0.16 0.09 -0.02 -0.17 -0.07 31 1 0.00 0.01 -0.21 -0.02 -0.05 0.20 -0.05 0.00 -0.14 32 6 -0.01 0.05 0.01 -0.01 -0.05 0.03 0.03 -0.15 -0.03 33 6 -0.02 0.02 0.03 0.01 -0.02 -0.01 0.02 -0.06 0.00 34 1 0.02 0.10 0.02 -0.03 -0.05 0.02 0.06 -0.16 -0.03 35 1 -0.08 -0.16 0.00 0.16 0.05 -0.01 -0.06 0.02 -0.01 36 6 0.01 -0.04 0.00 0.06 -0.03 -0.01 0.13 -0.08 -0.01 37 1 0.02 -0.12 0.02 0.06 -0.15 -0.01 0.15 -0.29 0.02 38 1 0.07 -0.02 -0.07 0.18 0.02 -0.04 0.33 0.00 -0.09 39 6 -0.02 -0.01 0.02 -0.06 0.07 0.01 -0.04 0.07 0.01 40 1 -0.03 -0.04 0.03 -0.19 0.09 -0.07 -0.19 0.06 -0.06 41 1 -0.01 0.00 0.02 -0.06 0.15 0.13 -0.02 0.20 0.11 42 6 0.01 0.01 0.03 -0.02 0.01 -0.02 -0.04 0.03 -0.02 43 1 0.04 0.15 -0.19 -0.04 -0.03 0.00 0.02 0.06 -0.04 44 1 0.06 -0.09 -0.16 -0.02 0.01 0.00 -0.05 0.05 -0.02 45 1 0.03 -0.03 0.05 -0.03 0.02 -0.02 -0.03 0.02 -0.03 46 6 -0.06 0.00 0.03 0.04 0.04 0.00 0.01 0.05 0.03 47 1 -0.06 0.00 0.01 0.11 0.14 0.04 0.09 0.16 0.10 48 1 -0.06 0.00 -0.01 0.10 -0.05 0.01 0.07 -0.05 0.03 49 1 -0.07 -0.02 0.05 -0.06 0.09 -0.03 -0.11 0.10 -0.01 50 6 -0.04 0.02 0.03 -0.02 -0.03 -0.02 -0.07 -0.06 0.02 51 1 -0.03 0.03 0.09 0.00 -0.05 0.03 -0.01 -0.13 0.11 52 1 -0.01 0.06 0.00 -0.02 0.02 -0.06 -0.08 -0.01 -0.02 53 1 -0.07 -0.01 0.01 -0.07 -0.08 -0.05 -0.17 -0.13 -0.01 22 23 24 A A A Frequencies -- 339.6617 350.9841 371.9021 Red. masses -- 1.7043 1.6589 2.4459 Frc consts -- 0.1159 0.1204 0.1993 IR Inten -- 2.8013 0.8265 2.6878 Dip. str. -- 32.9022 9.3938 28.8316 Rot. str. -- 10.7252 -1.5764 -1.7108 E-M angle -- 63.7442 94.7515 96.9708 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.01 0.01 0.02 0.05 -0.02 0.03 2 6 0.00 0.01 0.00 0.01 0.00 0.00 0.05 -0.06 0.02 3 6 0.04 0.02 -0.03 -0.01 -0.01 0.01 0.00 -0.10 0.06 4 6 0.01 -0.01 0.02 -0.03 0.00 0.02 0.03 -0.06 -0.02 5 6 0.00 -0.03 0.00 -0.01 0.04 0.01 0.03 0.01 0.00 6 6 0.00 0.00 -0.02 0.00 0.02 0.03 0.03 -0.01 0.02 7 1 -0.03 0.03 -0.03 0.03 0.02 0.02 0.04 -0.03 0.03 8 6 -0.01 0.00 -0.09 0.02 0.02 0.02 0.11 0.03 0.03 9 16 0.02 0.01 0.02 -0.01 0.00 -0.01 -0.04 0.01 -0.04 10 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 11 1 0.13 0.02 -0.01 -0.02 0.01 0.02 -0.13 -0.09 0.03 12 1 0.03 0.05 -0.12 -0.01 -0.03 0.02 0.01 -0.14 0.18 13 1 0.00 -0.06 0.04 -0.03 -0.01 0.02 0.04 0.00 -0.03 14 1 0.00 0.03 0.06 -0.04 -0.01 0.01 0.02 -0.10 -0.08 15 1 0.00 -0.07 -0.03 0.01 0.06 0.03 0.06 0.05 0.03 16 1 0.01 -0.04 0.04 -0.02 0.05 -0.03 0.01 0.04 -0.07 17 6 0.02 -0.01 -0.03 0.07 -0.03 0.03 -0.04 0.01 0.00 18 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.01 0.00 0.03 19 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.04 -0.01 20 16 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.04 0.00 21 6 -0.03 0.01 0.01 0.03 -0.02 0.00 0.04 0.02 0.00 22 1 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 23 1 0.01 0.00 -0.02 0.00 -0.01 0.01 0.02 -0.01 0.03 24 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.02 0.06 -0.01 25 1 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 26 1 0.06 -0.31 -0.23 0.15 -0.42 -0.28 -0.10 0.11 0.14 27 8 -0.02 0.05 0.01 0.03 -0.05 -0.01 -0.05 -0.02 0.01 28 6 -0.01 0.03 0.01 -0.02 -0.02 -0.07 0.02 0.01 0.04 29 1 -0.27 0.15 -0.02 -0.31 0.17 0.03 0.07 -0.05 -0.03 30 1 -0.09 -0.10 -0.10 0.03 0.02 0.02 0.17 0.06 0.03 31 1 0.05 0.03 -0.22 0.02 0.01 0.03 0.13 -0.02 0.09 32 6 0.02 0.10 0.03 0.02 0.00 0.00 0.07 0.09 -0.03 33 6 0.00 0.00 0.03 0.02 -0.02 0.01 0.05 0.06 -0.02 34 1 0.06 0.19 0.06 0.02 -0.02 0.00 0.03 0.10 -0.02 35 1 0.30 0.09 0.16 0.44 0.07 0.30 -0.18 -0.01 -0.11 36 6 0.10 -0.08 0.00 -0.07 0.04 0.04 -0.04 0.03 -0.03 37 1 0.12 -0.21 0.04 -0.10 0.07 -0.02 -0.07 -0.01 -0.08 38 1 0.22 -0.03 -0.08 -0.08 0.04 0.12 -0.02 0.04 -0.02 39 6 0.01 0.01 0.00 -0.08 0.04 0.04 -0.09 0.03 0.05 40 1 -0.06 -0.01 -0.02 -0.10 0.08 0.00 -0.19 0.06 -0.02 41 1 0.04 0.09 0.04 -0.10 0.03 0.09 -0.13 0.03 0.16 42 6 -0.02 0.02 0.00 -0.01 -0.01 0.01 0.03 0.02 0.04 43 1 -0.01 0.00 0.04 -0.01 0.05 -0.14 0.02 0.03 0.02 44 1 0.00 0.05 0.03 -0.04 -0.09 -0.11 -0.01 -0.02 0.02 45 1 -0.02 0.01 -0.02 -0.01 -0.01 0.04 0.03 0.01 0.10 46 6 -0.06 -0.04 -0.01 0.01 0.02 0.02 -0.08 -0.08 -0.05 47 1 -0.18 -0.21 -0.10 0.07 0.10 0.06 -0.27 -0.32 -0.14 48 1 -0.15 0.14 0.04 0.06 -0.06 0.00 -0.23 0.15 -0.10 49 1 0.16 -0.09 0.01 -0.09 0.05 0.00 0.14 -0.19 0.03 50 6 -0.06 -0.03 0.02 0.04 0.00 -0.11 -0.01 -0.06 -0.06 51 1 -0.02 -0.06 0.17 0.03 0.02 -0.12 0.05 -0.12 0.11 52 1 -0.01 0.07 -0.07 0.00 0.05 -0.16 -0.01 0.08 -0.18 53 1 -0.17 -0.14 -0.04 0.09 -0.06 -0.15 -0.14 -0.22 -0.14 25 26 27 A A A Frequencies -- 385.9455 398.3862 417.2387 Red. masses -- 2.7561 4.0248 2.8212 Frc consts -- 0.2419 0.3764 0.2894 IR Inten -- 2.9018 0.6468 1.8280 Dip. str. -- 29.9949 6.4770 17.4784 Rot. str. -- -9.3692 -5.4247 -0.0079 E-M angle -- 166.5632 134.3456 90.0375 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.06 -0.02 -0.03 -0.03 -0.04 0.00 2 6 -0.01 0.05 -0.02 0.06 -0.01 -0.02 -0.02 0.02 -0.01 3 6 -0.03 0.07 -0.03 -0.03 -0.04 0.04 -0.03 0.01 -0.02 4 6 -0.05 0.06 0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 5 6 -0.11 -0.05 0.08 0.00 0.00 -0.05 0.03 0.01 -0.07 6 6 -0.03 0.04 0.04 0.01 -0.02 -0.02 0.02 -0.05 -0.02 7 1 0.02 0.07 0.00 0.08 -0.04 -0.03 0.00 -0.06 -0.01 8 6 0.03 0.05 -0.02 0.08 0.01 0.04 -0.10 -0.09 0.01 9 16 0.02 0.02 0.09 0.04 0.09 0.15 0.03 0.03 0.06 10 6 -0.02 -0.02 0.03 -0.02 0.00 0.04 0.00 0.00 0.01 11 1 0.01 0.08 -0.02 -0.17 0.00 0.02 -0.05 0.01 -0.02 12 1 -0.03 0.05 -0.07 -0.02 -0.13 0.17 -0.03 0.01 0.00 13 1 -0.09 0.08 -0.03 0.00 -0.03 0.03 0.03 -0.06 0.03 14 1 0.05 0.06 0.03 -0.08 -0.02 -0.01 -0.08 0.02 0.02 15 1 -0.19 -0.19 -0.03 0.03 0.04 -0.02 0.06 0.11 0.00 16 1 -0.13 -0.10 0.28 0.00 0.02 -0.11 0.05 0.04 -0.18 17 6 0.01 -0.13 -0.04 0.01 0.02 -0.01 -0.05 0.06 0.03 18 6 0.01 0.06 0.01 -0.02 -0.04 0.01 0.03 -0.02 0.01 19 6 -0.01 -0.04 0.01 0.00 -0.04 0.01 0.00 -0.02 0.00 20 16 0.00 -0.03 -0.09 -0.03 -0.01 -0.17 0.00 -0.01 -0.05 21 6 0.03 -0.04 -0.01 -0.01 0.08 0.03 -0.01 0.04 0.00 22 1 -0.02 -0.01 0.04 -0.02 0.01 0.07 0.00 0.01 0.01 23 1 -0.02 0.01 -0.03 -0.02 0.04 -0.07 0.00 0.02 -0.04 24 1 -0.03 -0.07 0.02 -0.02 -0.07 0.02 -0.01 -0.04 0.00 25 1 0.00 0.03 0.05 0.02 0.05 0.06 0.00 0.01 0.01 26 1 0.01 0.03 0.02 0.00 -0.08 -0.03 -0.09 0.09 0.11 27 8 0.03 -0.04 -0.03 0.02 -0.01 0.04 0.01 0.00 0.02 28 6 0.05 0.07 0.06 -0.07 -0.06 -0.08 0.04 0.02 0.06 29 1 0.28 -0.22 -0.22 -0.10 0.07 0.02 -0.09 0.05 0.12 30 1 0.04 0.05 -0.02 0.17 0.13 0.05 -0.18 -0.15 0.00 31 1 0.01 0.05 0.00 0.04 -0.04 0.18 -0.08 -0.05 -0.10 32 6 0.04 -0.03 -0.03 0.03 -0.02 -0.05 -0.07 -0.03 0.07 33 6 0.03 -0.04 -0.01 0.01 0.07 -0.02 -0.05 0.06 0.04 34 1 0.05 -0.09 -0.04 0.00 -0.03 -0.06 -0.08 -0.01 0.07 35 1 -0.21 -0.38 -0.04 0.08 0.09 0.01 -0.05 0.18 -0.07 36 6 0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 0.00 0.02 37 1 -0.02 -0.04 -0.02 0.01 0.04 -0.02 0.01 -0.11 0.03 38 1 0.06 0.04 0.04 -0.09 -0.05 -0.10 0.07 0.02 -0.08 39 6 -0.07 0.06 0.02 0.08 -0.09 0.00 -0.05 0.01 0.07 40 1 -0.15 0.10 -0.05 0.19 -0.18 0.11 -0.12 0.03 0.02 41 1 -0.09 0.09 0.12 0.11 -0.14 -0.16 -0.07 0.01 0.15 42 6 0.01 0.00 -0.01 -0.01 0.03 0.07 0.03 0.01 0.06 43 1 0.08 -0.06 0.17 -0.10 0.18 -0.29 0.01 0.03 0.06 44 1 0.09 0.20 0.13 -0.13 -0.30 -0.21 0.05 0.00 0.04 45 1 0.03 -0.03 0.00 -0.04 0.08 0.09 0.05 -0.02 0.10 46 6 -0.01 -0.03 0.00 -0.08 0.01 0.01 0.15 -0.09 -0.09 47 1 -0.07 -0.10 0.02 -0.09 -0.01 0.00 0.17 -0.10 -0.33 48 1 -0.06 0.06 0.02 -0.09 0.00 -0.11 0.19 -0.14 -0.03 49 1 0.07 -0.02 -0.02 -0.14 -0.05 0.08 0.28 -0.22 0.02 50 6 0.04 -0.05 -0.06 -0.08 0.01 0.08 0.00 0.06 -0.14 51 1 0.05 -0.05 0.00 -0.03 -0.07 0.06 -0.03 0.12 -0.13 52 1 0.04 0.02 -0.12 -0.13 -0.03 0.12 -0.01 0.18 -0.24 53 1 0.01 -0.12 -0.10 -0.13 0.04 0.10 0.09 -0.06 -0.23 28 29 30 A A A Frequencies -- 422.8893 435.5554 458.3386 Red. masses -- 2.7473 2.8808 3.4076 Frc consts -- 0.2895 0.3220 0.4218 IR Inten -- 1.5239 1.9603 2.5683 Dip. str. -- 14.3757 17.9547 22.3549 Rot. str. -- -4.2899 5.6503 4.9845 E-M angle -- 122.5474 67.9857 42.8696 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.05 0.00 0.03 0.04 0.13 -0.09 2 6 0.00 0.02 0.00 0.07 -0.06 0.02 0.02 0.01 -0.05 3 6 0.02 0.06 0.02 0.04 -0.10 0.06 0.00 -0.03 -0.05 4 6 -0.02 0.08 0.04 0.04 -0.06 0.00 0.04 -0.08 -0.02 5 6 -0.06 0.00 0.05 0.01 -0.01 0.04 0.04 -0.05 -0.01 6 6 -0.04 0.05 0.00 0.01 0.04 0.01 0.08 0.06 -0.01 7 1 0.01 -0.01 0.01 0.04 0.01 0.03 0.00 0.16 -0.09 8 6 0.03 -0.04 0.01 0.02 0.00 -0.01 0.00 0.18 -0.04 9 16 -0.02 -0.05 -0.06 -0.01 0.02 0.00 -0.01 0.02 -0.04 10 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.04 0.03 0.05 11 1 0.06 0.07 0.03 -0.03 -0.09 0.04 -0.02 -0.03 -0.05 12 1 0.01 0.06 -0.03 0.05 -0.13 0.13 0.00 0.00 -0.03 13 1 -0.04 0.12 0.00 0.02 0.02 -0.05 0.04 -0.12 -0.01 14 1 0.05 0.06 0.02 0.07 -0.11 -0.07 0.03 -0.05 0.02 15 1 -0.12 -0.12 -0.03 0.02 -0.04 0.02 0.05 -0.11 -0.05 16 1 -0.05 -0.06 0.21 -0.02 0.00 0.07 -0.03 -0.02 0.06 17 6 0.07 -0.02 -0.02 0.03 -0.01 -0.01 -0.06 0.02 -0.12 18 6 -0.04 0.07 -0.04 -0.03 0.09 -0.01 0.02 -0.02 0.12 19 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.07 20 16 0.00 0.00 0.05 -0.01 0.02 -0.04 -0.04 -0.03 0.05 21 6 0.02 0.10 0.06 -0.07 -0.01 0.00 -0.05 -0.01 0.02 22 1 0.00 0.00 -0.01 0.00 0.01 0.01 0.08 0.10 0.08 23 1 -0.01 -0.02 0.04 0.00 0.01 0.01 -0.06 0.05 0.04 24 1 0.01 0.02 0.00 0.00 0.01 0.01 -0.01 -0.05 0.13 25 1 0.00 -0.02 -0.01 0.01 0.03 0.01 -0.07 -0.01 0.03 26 1 0.13 0.04 -0.09 0.04 0.09 0.02 -0.17 -0.13 -0.02 27 8 -0.02 0.02 -0.06 0.01 0.00 -0.04 0.06 -0.07 0.12 28 6 -0.04 0.05 -0.03 -0.08 0.11 0.01 -0.06 -0.01 0.02 29 1 0.15 -0.06 -0.04 0.16 -0.06 -0.05 -0.10 0.10 -0.32 30 1 0.08 0.00 0.01 -0.06 -0.13 -0.03 0.05 0.36 -0.02 31 1 -0.03 -0.02 0.07 0.07 0.04 -0.16 -0.11 0.16 0.15 32 6 0.02 -0.11 -0.04 0.03 0.09 0.08 -0.01 -0.08 -0.06 33 6 0.01 0.07 0.01 0.01 -0.12 0.05 -0.04 -0.02 0.02 34 1 0.01 -0.18 -0.07 0.08 0.26 0.14 0.06 -0.20 -0.10 35 1 0.05 -0.14 0.06 -0.06 -0.10 -0.02 -0.13 -0.01 -0.17 36 6 0.02 -0.02 -0.02 -0.05 -0.06 0.08 0.03 0.00 0.03 37 1 0.04 -0.04 0.00 -0.08 0.15 0.03 0.06 -0.11 0.09 38 1 -0.01 -0.05 -0.13 -0.16 -0.09 0.27 0.11 0.02 -0.04 39 6 0.06 -0.10 0.05 0.01 -0.05 -0.07 0.01 0.03 0.03 40 1 0.16 -0.22 0.18 0.20 -0.11 0.07 0.02 0.01 0.04 41 1 0.10 -0.14 -0.12 0.08 -0.05 -0.31 0.03 0.05 -0.01 42 6 -0.01 0.06 0.14 -0.14 0.03 -0.04 -0.05 0.01 0.02 43 1 -0.10 0.23 -0.18 -0.03 0.04 0.05 0.01 0.10 -0.10 44 1 0.02 -0.16 -0.14 -0.04 0.15 0.03 -0.18 -0.14 -0.06 45 1 -0.03 0.08 0.19 -0.14 0.02 -0.05 -0.05 0.02 -0.03 46 6 0.03 -0.08 -0.02 0.09 -0.02 -0.02 0.05 -0.03 0.01 47 1 0.00 -0.14 -0.19 0.17 0.05 -0.15 0.11 0.03 -0.08 48 1 0.02 -0.09 -0.12 0.16 -0.08 0.15 0.11 -0.09 0.07 49 1 0.08 -0.24 0.13 0.19 0.00 -0.05 0.07 -0.04 0.02 50 6 -0.05 0.02 -0.06 -0.05 0.04 -0.05 -0.03 0.03 -0.04 51 1 -0.01 -0.05 -0.09 -0.07 0.06 -0.14 -0.06 0.07 -0.07 52 1 -0.18 0.10 -0.12 -0.11 0.03 -0.03 -0.05 0.07 -0.07 53 1 -0.02 -0.09 -0.13 0.05 0.04 -0.06 0.04 0.00 -0.08 31 32 33 A A A Frequencies -- 463.1275 468.8905 509.1202 Red. masses -- 3.2073 3.3878 3.0416 Frc consts -- 0.4053 0.4388 0.4645 IR Inten -- 4.7965 0.9781 2.4868 Dip. str. -- 41.3175 8.3214 19.4861 Rot. str. -- -6.7415 -4.5565 -11.0665 E-M angle -- 110.2108 116.0011 122.8919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.09 0.01 0.05 0.00 0.07 -0.02 0.02 2 6 -0.06 0.04 -0.03 0.01 0.02 0.06 0.02 0.06 -0.02 3 6 -0.04 0.10 -0.03 0.00 -0.03 -0.01 -0.05 0.10 -0.01 4 6 -0.01 0.07 0.01 0.01 -0.04 0.00 -0.06 0.09 0.01 5 6 0.03 -0.01 -0.11 0.01 -0.03 0.01 -0.05 -0.03 -0.06 6 6 -0.05 -0.12 -0.06 0.04 0.03 0.00 0.07 0.02 -0.03 7 1 -0.06 -0.08 -0.10 -0.03 0.05 0.00 0.10 -0.07 0.02 8 6 0.08 0.02 0.02 0.00 0.05 -0.01 0.06 -0.08 0.02 9 16 0.01 -0.01 0.02 -0.01 -0.05 0.11 -0.01 -0.02 -0.02 10 6 -0.01 -0.02 -0.03 -0.14 -0.11 -0.15 -0.01 -0.02 0.01 11 1 0.00 0.10 -0.02 -0.01 -0.05 -0.01 -0.07 0.12 -0.02 12 1 -0.04 0.13 -0.05 0.00 -0.02 0.01 -0.05 0.03 0.00 13 1 0.05 -0.02 0.09 0.01 -0.05 -0.01 -0.02 0.00 0.08 14 1 -0.08 0.13 0.07 0.02 -0.04 0.01 -0.10 0.15 0.08 15 1 0.05 0.11 -0.03 0.01 -0.08 -0.02 -0.12 -0.16 -0.15 16 1 0.13 -0.03 -0.23 -0.04 -0.03 0.08 -0.06 -0.09 0.13 17 6 -0.02 0.02 0.05 -0.01 0.01 -0.05 0.01 0.04 -0.08 18 6 -0.03 -0.03 0.01 0.01 0.00 0.04 0.05 -0.01 0.08 19 6 -0.01 -0.01 -0.03 -0.02 0.08 -0.23 -0.01 -0.01 0.01 20 16 0.00 0.00 0.05 0.06 0.08 0.04 0.00 -0.01 0.03 21 6 0.04 -0.01 0.02 -0.02 0.00 0.00 -0.02 0.06 -0.09 22 1 -0.03 -0.05 -0.04 -0.27 -0.35 -0.25 -0.01 -0.02 0.01 23 1 0.03 -0.02 -0.03 0.18 -0.17 -0.11 -0.01 -0.02 0.01 24 1 0.01 0.02 -0.06 0.06 0.24 -0.49 -0.01 -0.01 0.00 25 1 0.02 -0.05 -0.03 0.24 -0.14 -0.14 0.00 -0.02 0.01 26 1 -0.02 0.10 0.09 -0.04 -0.05 -0.02 -0.05 0.00 0.00 27 8 0.15 -0.02 0.06 0.00 -0.02 0.03 0.01 -0.05 0.06 28 6 -0.10 0.11 0.05 -0.01 -0.02 0.00 0.04 -0.05 0.00 29 1 -0.07 0.00 0.22 -0.02 0.04 -0.12 -0.02 0.07 -0.12 30 1 0.16 0.23 0.05 0.02 0.07 -0.01 -0.04 -0.19 0.01 31 1 0.12 -0.12 0.22 -0.04 0.06 0.02 0.10 -0.03 -0.11 32 6 0.08 0.01 -0.02 -0.01 -0.04 -0.02 0.07 0.01 0.08 33 6 0.07 -0.08 -0.02 -0.02 0.00 0.01 0.09 -0.07 0.01 34 1 0.08 0.02 -0.02 0.01 -0.08 -0.03 0.07 0.14 0.12 35 1 0.01 0.17 -0.04 -0.03 -0.01 -0.05 -0.02 0.08 -0.14 36 6 -0.03 -0.01 0.01 0.01 0.00 0.01 -0.04 -0.02 0.05 37 1 -0.08 0.09 -0.07 0.03 -0.04 0.04 -0.11 0.18 -0.08 38 1 -0.10 -0.02 0.15 0.04 0.01 -0.03 -0.18 -0.05 0.28 39 6 -0.03 0.00 -0.03 0.01 0.01 0.01 -0.04 -0.02 0.02 40 1 0.08 -0.08 0.07 0.01 0.01 0.01 -0.09 0.05 -0.04 41 1 0.02 0.00 -0.20 0.01 0.01 0.01 -0.07 -0.01 0.12 42 6 -0.10 0.07 0.01 -0.01 0.00 0.01 0.02 -0.04 -0.01 43 1 -0.13 -0.03 0.19 0.02 0.04 -0.06 0.10 0.04 -0.10 44 1 -0.05 0.24 0.13 -0.05 -0.08 -0.04 -0.05 -0.16 -0.06 45 1 -0.12 0.10 0.05 -0.01 0.00 -0.02 0.04 -0.07 0.02 46 6 -0.01 -0.04 0.03 0.02 0.00 0.00 0.00 0.08 -0.16 47 1 -0.05 -0.09 0.04 0.04 0.02 -0.03 0.02 0.10 -0.22 48 1 -0.05 0.03 0.01 0.04 -0.04 0.02 0.03 0.05 -0.14 49 1 0.03 -0.04 0.03 0.02 -0.01 0.00 0.02 0.06 -0.14 50 6 0.02 -0.06 -0.03 -0.02 0.02 -0.01 -0.10 0.05 0.05 51 1 0.07 -0.14 -0.08 -0.03 0.04 -0.01 -0.03 -0.05 0.12 52 1 -0.10 -0.03 -0.06 -0.01 0.03 -0.01 -0.06 -0.04 0.12 53 1 0.02 -0.11 -0.07 0.01 0.02 -0.01 -0.27 0.12 0.11 34 35 36 A A A Frequencies -- 527.2524 552.9150 572.1432 Red. masses -- 2.9696 3.0944 3.6864 Frc consts -- 0.4864 0.5574 0.7110 IR Inten -- 2.1457 4.8676 6.7287 Dip. str. -- 16.2352 35.1204 46.9175 Rot. str. -- 16.6841 2.2086 -14.7652 E-M angle -- 16.7129 79.6841 109.1256 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.09 0.05 -0.09 0.03 -0.01 0.00 -0.04 2 6 -0.01 0.04 0.00 0.07 0.00 0.04 0.08 -0.07 0.08 3 6 -0.04 0.02 -0.02 0.03 0.04 0.06 0.12 -0.08 0.11 4 6 0.01 -0.02 0.00 -0.07 0.13 0.02 -0.04 0.06 0.02 5 6 0.02 -0.05 -0.05 -0.07 -0.01 -0.07 -0.08 0.04 0.03 6 6 0.09 0.04 -0.02 0.02 -0.01 -0.05 -0.07 0.06 -0.07 7 1 0.05 -0.04 0.08 0.03 -0.13 0.03 -0.06 -0.03 -0.05 8 6 -0.09 -0.09 0.04 0.10 -0.07 0.01 -0.07 -0.01 0.01 9 16 0.00 -0.01 -0.01 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 10 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 11 1 -0.06 0.02 -0.02 0.06 0.04 0.07 0.23 -0.11 0.13 12 1 -0.04 0.03 0.01 0.03 -0.05 0.01 0.11 -0.12 -0.03 13 1 0.06 -0.09 0.06 -0.03 0.09 0.07 -0.09 0.18 -0.06 14 1 -0.02 0.02 0.06 -0.12 0.13 0.01 0.01 -0.05 -0.12 15 1 0.00 -0.17 -0.13 -0.16 -0.13 -0.15 -0.11 -0.10 -0.06 16 1 -0.05 -0.06 0.11 -0.03 -0.10 0.11 -0.05 -0.03 0.17 17 6 0.04 0.07 -0.09 0.02 0.04 -0.05 0.04 0.08 -0.14 18 6 0.01 0.07 0.11 0.01 0.00 0.04 -0.06 -0.09 -0.04 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 20 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 21 6 0.09 -0.02 0.04 -0.10 -0.08 0.06 0.06 0.01 -0.04 22 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 23 1 -0.01 0.00 0.01 -0.01 -0.01 0.03 0.01 0.00 0.02 24 1 -0.01 -0.02 0.01 0.00 0.01 0.01 0.01 0.03 0.00 25 1 0.00 0.01 0.01 0.01 0.02 0.01 0.01 0.03 0.00 26 1 -0.03 0.02 -0.01 0.00 0.07 0.00 0.07 0.11 -0.19 27 8 -0.03 -0.06 0.05 0.02 -0.03 0.04 0.18 0.01 0.06 28 6 -0.05 0.09 -0.03 0.02 -0.04 0.00 -0.12 -0.11 0.06 29 1 0.01 0.10 -0.13 0.00 0.03 0.01 0.08 0.06 -0.13 30 1 -0.21 -0.32 0.01 0.29 -0.04 0.01 -0.21 -0.05 0.00 31 1 -0.06 0.03 -0.21 0.09 -0.13 0.12 -0.05 0.04 -0.10 32 6 -0.06 0.02 0.06 -0.01 0.10 -0.11 -0.05 -0.01 0.07 33 6 0.01 0.02 -0.04 -0.11 0.06 0.02 0.01 0.07 0.00 34 1 -0.15 0.06 0.07 0.01 0.16 -0.09 -0.09 -0.08 0.05 35 1 0.00 0.10 -0.15 0.01 0.10 -0.10 0.04 0.02 -0.08 36 6 -0.03 0.01 -0.09 -0.01 0.02 0.00 0.00 0.04 -0.02 37 1 -0.04 0.02 -0.10 0.08 -0.15 0.15 -0.01 -0.02 -0.04 38 1 -0.04 0.01 -0.07 0.14 0.06 -0.18 0.01 0.04 -0.08 39 6 -0.02 0.00 -0.08 0.02 0.05 -0.03 -0.02 0.01 0.04 40 1 0.06 -0.09 0.02 0.02 0.09 -0.07 -0.05 0.01 0.02 41 1 0.00 -0.04 -0.19 0.01 0.04 -0.01 -0.03 0.01 0.07 42 6 -0.01 0.08 0.00 0.00 -0.05 -0.07 -0.03 -0.01 0.03 43 1 0.05 0.24 -0.19 0.10 -0.07 0.00 -0.24 -0.29 0.26 44 1 -0.19 -0.07 -0.12 -0.02 -0.01 0.01 -0.01 0.12 0.19 45 1 -0.02 0.09 0.05 0.01 -0.07 -0.19 -0.09 0.10 0.08 46 6 -0.03 -0.02 0.10 0.02 -0.07 0.14 0.00 0.02 -0.07 47 1 -0.10 -0.07 0.24 0.08 -0.01 0.08 -0.05 -0.02 0.01 48 1 -0.10 0.06 -0.01 0.07 -0.11 0.29 -0.05 0.07 -0.14 49 1 -0.11 0.02 0.07 0.08 -0.02 0.08 -0.03 0.02 -0.05 50 6 0.13 -0.10 -0.01 -0.03 0.06 -0.03 0.06 -0.05 0.00 51 1 0.14 -0.13 -0.05 -0.16 0.25 -0.07 0.09 -0.09 0.03 52 1 0.05 -0.07 -0.03 0.05 0.11 -0.08 0.06 -0.07 0.02 53 1 0.16 -0.14 -0.03 0.17 0.03 -0.07 0.00 -0.03 0.02 37 38 39 A A A Frequencies -- 606.5582 621.7949 646.3955 Red. masses -- 3.9803 3.2714 3.6775 Frc consts -- 0.8628 0.7452 0.9053 IR Inten -- 2.9037 5.1860 4.2980 Dip. str. -- 19.0982 33.2732 26.5265 Rot. str. -- -16.3609 -4.0996 -2.9798 E-M angle -- 139.0319 97.9017 103.1036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.26 -0.17 -0.03 0.05 0.03 -0.05 0.02 2 6 -0.15 0.05 0.06 -0.15 -0.06 0.19 -0.01 0.01 -0.09 3 6 -0.12 0.04 -0.09 0.04 -0.04 0.08 -0.04 0.04 -0.05 4 6 0.04 -0.10 -0.03 0.02 0.00 0.01 0.04 -0.04 0.00 5 6 0.06 -0.02 0.03 0.00 -0.03 -0.06 0.03 -0.01 0.01 6 6 0.05 0.07 0.02 -0.04 -0.02 -0.05 -0.01 0.02 0.01 7 1 -0.05 0.02 0.26 -0.33 0.00 0.04 0.10 -0.06 0.03 8 6 0.08 -0.04 0.03 0.00 0.04 -0.03 0.06 -0.06 0.00 9 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.01 10 6 0.01 0.01 0.00 0.05 0.04 -0.03 -0.02 -0.01 0.01 11 1 -0.07 -0.03 -0.09 0.37 -0.17 0.12 -0.19 0.09 -0.07 12 1 -0.13 0.17 -0.10 0.00 0.15 -0.25 -0.02 0.02 0.12 13 1 0.05 -0.13 -0.01 0.06 0.08 0.01 0.04 -0.07 0.02 14 1 0.07 -0.04 0.05 0.01 -0.06 -0.08 0.06 0.00 0.07 15 1 0.10 -0.08 0.00 -0.02 -0.08 -0.09 0.08 0.02 0.04 16 1 -0.06 0.04 0.07 0.02 -0.06 0.01 0.02 0.02 -0.05 17 6 0.03 0.06 -0.06 0.01 0.04 -0.03 0.01 0.01 0.00 18 6 -0.01 -0.08 -0.09 0.00 0.09 0.09 -0.06 0.13 0.02 19 6 0.00 -0.01 0.01 0.02 0.04 0.00 -0.01 -0.02 0.00 20 16 0.03 0.00 -0.04 0.03 0.01 -0.07 0.00 0.00 0.02 21 6 -0.02 0.01 0.03 -0.01 -0.03 -0.04 -0.02 -0.11 -0.11 22 1 0.03 0.04 0.02 0.06 0.07 -0.01 -0.02 -0.02 0.00 23 1 -0.03 0.01 0.01 0.00 0.03 0.02 0.00 -0.01 -0.02 24 1 -0.02 -0.05 0.05 -0.01 -0.01 0.08 0.00 0.00 -0.03 25 1 -0.03 0.06 0.01 -0.05 0.11 -0.02 0.01 -0.05 0.01 26 1 0.01 0.03 -0.05 0.05 0.08 -0.07 0.03 0.03 -0.02 27 8 0.07 0.06 -0.02 -0.02 -0.05 0.03 0.03 -0.02 -0.03 28 6 -0.09 -0.13 0.03 0.05 0.08 0.01 -0.09 0.03 0.01 29 1 0.02 0.08 -0.10 -0.02 0.02 0.09 0.04 0.00 0.00 30 1 0.21 -0.35 -0.02 0.14 0.12 -0.02 0.18 -0.08 -0.01 31 1 0.02 0.07 -0.11 0.01 -0.06 0.13 0.08 -0.09 0.02 32 6 0.05 0.00 -0.10 0.01 -0.01 -0.07 0.00 0.06 -0.06 33 6 0.03 -0.03 -0.05 0.00 -0.07 -0.02 -0.09 0.17 0.08 34 1 0.04 0.01 -0.09 0.05 -0.02 -0.08 0.04 -0.11 -0.10 35 1 0.03 0.05 -0.06 0.06 0.10 -0.03 0.01 -0.02 0.02 36 6 0.03 0.03 0.01 0.03 -0.01 0.06 0.00 0.01 0.11 37 1 0.03 0.05 0.00 0.02 0.04 0.05 0.09 -0.22 0.24 38 1 0.03 0.04 0.06 -0.01 -0.01 0.13 0.12 0.03 -0.23 39 6 0.01 0.04 0.03 0.03 0.00 0.07 0.02 -0.05 0.13 40 1 0.01 0.03 0.03 0.01 0.02 0.05 0.10 -0.02 0.15 41 1 0.03 0.07 0.01 0.03 0.01 0.10 0.06 -0.04 0.03 42 6 -0.07 -0.01 0.02 0.02 -0.02 0.04 -0.11 -0.08 0.02 43 1 -0.22 -0.31 0.23 0.17 0.27 -0.20 0.02 0.02 -0.01 44 1 0.03 0.08 0.16 -0.02 -0.15 -0.13 -0.01 0.00 0.00 45 1 -0.12 0.08 -0.02 0.05 -0.07 0.01 -0.14 -0.03 0.01 46 6 0.00 -0.03 0.03 -0.01 0.04 -0.07 -0.02 0.07 -0.16 47 1 0.00 -0.04 -0.03 0.00 0.06 -0.05 0.00 0.11 -0.02 48 1 0.01 -0.04 0.03 0.00 0.03 -0.04 -0.01 0.09 -0.05 49 1 0.04 -0.08 0.07 -0.02 0.07 -0.10 -0.03 0.22 -0.30 50 6 -0.06 0.04 -0.01 0.01 -0.01 0.01 0.11 -0.09 0.00 51 1 -0.05 0.02 -0.03 0.02 -0.02 0.04 0.04 0.03 0.06 52 1 -0.10 0.06 -0.03 0.06 -0.05 0.04 0.31 -0.18 0.06 53 1 -0.04 0.00 -0.03 -0.04 0.03 0.04 0.11 0.02 0.08 40 41 42 A A A Frequencies -- 651.9539 678.2115 687.7364 Red. masses -- 3.6247 5.9380 3.6351 Frc consts -- 0.9077 1.6092 1.0130 IR Inten -- 3.5868 5.5108 2.9348 Dip. str. -- 21.9484 32.4159 17.0241 Rot. str. -- 14.7550 2.5836 23.7721 E-M angle -- 68.7969 82.6759 41.6519 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.12 0.12 0.03 0.01 0.01 0.00 -0.01 0.00 2 6 0.12 0.07 0.16 0.01 0.02 -0.01 0.01 -0.01 -0.05 3 6 0.03 0.01 0.05 -0.01 0.02 -0.02 0.01 0.00 0.00 4 6 -0.05 0.06 -0.04 0.00 0.01 -0.01 0.01 0.00 0.00 5 6 0.00 -0.08 -0.18 0.01 0.00 -0.01 0.00 0.00 -0.01 6 6 0.07 -0.10 0.01 0.03 0.00 0.02 -0.01 0.00 0.00 7 1 -0.01 0.13 0.12 0.04 0.01 0.01 0.04 -0.01 0.00 8 6 -0.02 0.13 -0.02 0.02 0.00 0.00 -0.03 -0.01 0.01 9 16 -0.02 -0.02 -0.05 -0.10 -0.10 0.11 0.06 0.05 -0.05 10 6 -0.03 -0.03 0.03 0.27 0.26 -0.13 -0.13 -0.06 0.14 11 1 0.08 -0.08 0.04 -0.05 0.01 -0.03 -0.02 0.03 0.00 12 1 0.03 -0.06 -0.01 -0.01 0.01 0.02 0.02 -0.01 0.03 13 1 0.08 -0.16 0.15 0.01 -0.05 0.02 0.01 -0.02 0.01 14 1 -0.27 0.17 0.07 -0.04 0.05 0.04 -0.01 0.01 0.01 15 1 -0.15 -0.14 -0.24 -0.02 -0.01 -0.02 0.00 0.01 -0.01 16 1 0.04 -0.17 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 17 6 -0.05 -0.09 0.13 0.00 -0.01 0.02 0.00 -0.01 0.01 18 6 0.02 -0.04 -0.06 0.01 -0.02 -0.01 -0.01 0.03 0.00 19 6 0.00 0.00 0.01 0.07 0.31 -0.09 0.03 0.28 0.02 20 16 0.00 0.00 -0.03 -0.05 -0.15 -0.01 -0.03 -0.13 0.00 21 6 0.01 -0.01 -0.02 0.01 0.01 0.00 -0.02 -0.03 -0.01 22 1 -0.02 0.00 0.03 0.16 0.03 -0.15 -0.26 -0.28 -0.07 23 1 -0.06 -0.04 0.07 0.43 0.17 0.04 0.25 -0.19 0.34 24 1 -0.01 -0.02 0.01 -0.04 0.12 0.15 0.03 0.32 -0.24 25 1 0.03 0.05 0.06 -0.25 0.37 -0.29 0.35 0.15 0.20 26 1 -0.13 -0.11 0.25 -0.03 -0.04 0.05 0.00 0.01 0.00 27 8 -0.01 0.04 -0.05 -0.01 0.01 -0.01 0.01 0.00 -0.01 28 6 -0.03 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.02 29 1 -0.14 -0.07 0.20 -0.01 0.00 -0.02 0.00 -0.01 0.02 30 1 -0.08 -0.05 -0.04 0.00 -0.02 0.00 -0.02 -0.02 0.01 31 1 -0.12 0.29 -0.17 0.02 0.03 -0.03 -0.03 0.00 -0.01 32 6 -0.02 -0.03 0.00 0.02 -0.01 0.02 -0.04 0.03 -0.03 33 6 -0.02 0.03 0.03 -0.01 0.06 0.05 0.01 -0.08 -0.09 34 1 0.01 -0.15 -0.03 0.04 -0.07 0.01 -0.09 0.10 -0.01 35 1 -0.05 0.05 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 36 6 0.00 -0.01 0.03 -0.03 -0.02 0.01 0.05 0.05 -0.03 37 1 0.02 -0.08 0.06 -0.01 -0.09 0.05 0.02 0.15 -0.08 38 1 0.04 0.00 -0.07 0.02 -0.01 -0.09 -0.03 0.03 0.10 39 6 0.00 -0.02 0.02 -0.03 -0.02 -0.04 0.05 0.03 0.07 40 1 0.06 -0.06 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.06 41 1 0.03 -0.02 -0.07 -0.02 -0.03 -0.07 0.05 0.05 0.10 42 6 -0.05 0.02 0.02 -0.01 0.00 -0.03 -0.02 -0.01 0.06 43 1 -0.10 -0.03 0.06 -0.02 -0.06 0.04 -0.01 0.05 -0.03 44 1 0.02 0.07 0.02 -0.01 0.06 0.02 0.03 -0.08 -0.02 45 1 -0.06 0.03 0.05 -0.01 0.01 0.01 -0.03 0.01 -0.02 46 6 0.00 0.02 -0.05 0.00 0.01 -0.01 0.00 -0.01 0.01 47 1 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 48 1 0.00 0.03 -0.06 0.00 0.01 0.00 0.00 -0.01 0.01 49 1 -0.02 0.05 -0.07 0.00 0.01 -0.01 -0.01 -0.01 0.00 50 6 0.04 -0.03 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 51 1 0.05 -0.05 0.01 0.01 -0.01 0.00 -0.03 0.03 0.00 52 1 0.05 -0.05 0.01 0.00 0.00 0.00 0.02 -0.01 0.00 53 1 0.02 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 690.3196 737.4225 774.0664 Red. masses -- 4.1296 3.3274 2.0689 Frc consts -- 1.1595 1.0661 0.7304 IR Inten -- 7.5976 3.9495 11.5492 Dip. str. -- 43.9068 21.3663 59.5225 Rot. str. -- -11.4181 -0.4286 48.3253 E-M angle -- 113.7597 90.8508 34.9823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.02 0.00 0.03 0.00 -0.05 -0.02 0.01 2 6 -0.10 -0.02 0.05 -0.03 -0.01 0.00 0.00 -0.03 -0.03 3 6 -0.03 0.00 0.00 0.02 0.02 0.02 0.06 -0.01 0.00 4 6 0.00 -0.02 0.00 0.07 -0.03 0.00 0.07 0.00 -0.04 5 6 0.01 0.01 0.03 0.02 -0.06 -0.10 0.02 0.02 -0.07 6 6 -0.01 0.01 0.00 -0.10 0.01 -0.02 -0.03 0.07 0.02 7 1 -0.10 0.03 0.02 0.00 0.01 0.00 -0.04 0.03 0.01 8 6 0.08 0.01 -0.02 0.04 0.05 0.01 -0.05 -0.02 -0.01 9 16 0.05 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.09 -0.06 0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.14 -0.05 0.03 0.03 0.01 0.02 -0.21 -0.03 -0.05 12 1 -0.05 0.10 -0.16 0.02 0.09 0.02 0.08 0.00 0.27 13 1 0.00 0.07 -0.03 0.13 -0.07 0.07 0.10 -0.34 0.12 14 1 0.06 -0.06 -0.05 0.02 -0.01 0.04 -0.22 0.17 0.15 15 1 0.03 0.02 0.04 0.04 -0.03 -0.08 -0.14 -0.16 -0.20 16 1 -0.02 0.03 0.00 0.05 -0.07 -0.13 0.01 -0.07 0.22 17 6 0.01 0.03 -0.03 -0.03 -0.02 0.04 -0.02 -0.01 0.04 18 6 0.01 -0.07 0.01 -0.09 0.18 0.06 -0.04 0.10 0.02 19 6 0.01 0.10 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.07 0.03 -0.01 -0.03 -0.02 0.07 0.10 0.05 22 1 -0.14 -0.12 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 23 1 0.05 -0.11 0.17 0.00 0.00 0.00 0.01 0.00 -0.01 24 1 0.02 0.14 -0.12 0.00 0.00 0.00 0.01 0.01 -0.01 25 1 0.20 0.05 0.14 -0.01 -0.01 0.00 0.01 -0.02 0.00 26 1 0.02 0.02 -0.05 0.06 0.06 -0.06 0.00 -0.02 0.02 27 8 -0.03 0.00 0.04 0.05 -0.05 -0.01 0.03 -0.02 -0.01 28 6 0.03 0.02 -0.05 -0.03 -0.05 0.00 -0.02 -0.08 -0.01 29 1 0.01 0.03 -0.04 0.02 -0.07 0.12 0.01 -0.02 0.00 30 1 0.07 0.03 -0.01 -0.23 -0.13 -0.01 0.09 0.10 0.00 31 1 0.09 -0.02 0.01 0.13 0.13 -0.26 -0.10 -0.08 0.15 32 6 0.09 -0.08 0.05 0.08 -0.04 0.13 -0.03 0.00 -0.06 33 6 -0.01 0.16 0.21 0.10 0.11 0.01 -0.04 -0.02 0.00 34 1 0.21 -0.24 0.01 0.04 -0.35 0.04 -0.02 0.19 -0.01 35 1 0.01 0.02 -0.03 0.01 -0.07 0.12 -0.02 -0.07 0.09 36 6 -0.11 -0.11 0.07 0.03 0.09 -0.12 -0.01 -0.06 0.08 37 1 -0.05 -0.31 0.17 -0.03 0.14 -0.23 0.02 0.00 0.14 38 1 0.05 -0.07 -0.21 -0.12 0.01 -0.19 0.00 -0.05 0.13 39 6 -0.10 -0.07 -0.17 0.00 -0.05 0.00 0.01 0.01 -0.04 40 1 0.02 -0.01 -0.16 -0.17 0.01 -0.12 -0.03 0.12 -0.13 41 1 -0.11 -0.11 -0.21 -0.04 -0.02 0.20 0.00 0.06 0.06 42 6 0.05 0.03 -0.14 -0.02 -0.12 -0.05 0.03 -0.03 -0.04 43 1 0.04 -0.10 0.05 0.18 -0.13 0.00 0.06 -0.18 0.06 44 1 -0.06 0.17 0.02 0.03 -0.02 0.02 0.03 0.03 0.05 45 1 0.08 -0.02 0.03 -0.06 -0.06 -0.13 -0.02 0.06 0.03 46 6 0.01 0.02 -0.01 0.01 -0.05 0.08 0.01 0.03 0.00 47 1 0.00 0.01 0.00 0.02 -0.04 0.10 -0.05 -0.06 -0.06 48 1 0.00 0.03 -0.03 0.03 -0.07 0.11 -0.04 0.04 -0.20 49 1 0.01 0.01 0.00 0.00 -0.03 0.07 -0.02 -0.13 0.16 50 6 0.02 0.01 0.01 -0.09 0.06 -0.01 0.03 0.01 0.01 51 1 0.06 -0.06 0.00 -0.12 0.11 0.01 0.12 -0.15 -0.02 52 1 -0.06 0.03 0.00 -0.05 0.06 -0.01 -0.14 0.05 -0.01 53 1 -0.01 -0.03 -0.01 -0.07 0.08 0.00 -0.05 -0.05 -0.02 46 47 48 A A A Frequencies -- 782.0953 794.8747 804.6132 Red. masses -- 2.8297 1.8348 1.7148 Frc consts -- 1.0198 0.6830 0.6541 IR Inten -- 2.0549 21.2372 5.8978 Dip. str. -- 10.4818 106.5872 29.2423 Rot. str. -- -2.2513 -82.7470 -2.5713 E-M angle -- 95.6214 127.4520 92.8608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.13 -0.07 -0.01 0.02 0.00 -0.01 -0.05 2 6 -0.08 -0.03 0.05 -0.05 -0.09 -0.04 0.02 0.05 0.08 3 6 -0.04 -0.02 0.03 0.03 -0.04 -0.02 -0.03 0.01 -0.01 4 6 -0.03 0.03 -0.02 0.03 0.06 -0.04 -0.02 -0.01 -0.01 5 6 0.02 0.04 0.02 0.03 0.08 0.01 0.01 0.01 0.04 6 6 0.19 0.03 0.07 0.00 0.03 0.02 0.08 0.00 0.03 7 1 -0.08 0.05 -0.12 -0.06 0.02 0.02 -0.06 0.04 -0.05 8 6 -0.02 -0.05 -0.03 0.03 0.02 0.00 -0.02 -0.04 -0.02 9 16 0.01 0.01 0.00 0.01 0.01 0.01 0.00 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 11 1 0.18 -0.09 0.06 -0.22 -0.08 -0.08 0.02 -0.05 -0.01 12 1 -0.06 0.08 -0.20 0.06 -0.01 0.24 -0.03 0.01 -0.06 13 1 0.01 0.03 0.02 0.01 -0.34 0.09 -0.03 -0.02 -0.02 14 1 -0.12 0.02 -0.05 -0.31 0.23 0.14 -0.01 0.00 0.00 15 1 -0.09 -0.07 -0.07 -0.22 -0.18 -0.19 0.01 0.02 0.04 16 1 -0.07 0.04 0.22 0.05 -0.06 0.42 -0.04 0.04 0.03 17 6 0.01 -0.03 0.07 0.01 0.00 0.00 0.02 0.00 0.01 18 6 0.08 0.06 0.00 0.01 -0.10 -0.03 -0.01 0.01 -0.02 19 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 20 16 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 21 6 0.01 0.00 0.00 -0.05 -0.07 -0.04 0.00 -0.01 -0.01 22 1 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 0.02 23 1 -0.01 -0.01 0.01 0.02 0.01 -0.01 -0.04 -0.01 0.03 24 1 0.01 0.02 0.00 0.01 0.03 -0.03 -0.01 -0.02 0.03 25 1 0.02 0.00 0.01 0.01 -0.06 0.00 0.00 0.06 0.01 26 1 -0.17 -0.23 0.27 -0.02 -0.03 0.03 -0.07 -0.09 0.12 27 8 -0.02 0.01 -0.06 -0.01 0.01 0.02 0.01 0.01 -0.01 28 6 0.01 -0.10 0.01 0.01 0.07 -0.01 -0.09 0.05 -0.02 29 1 -0.08 0.08 -0.16 -0.02 0.02 -0.03 -0.02 0.05 -0.10 30 1 -0.05 0.22 0.01 -0.03 -0.02 -0.01 0.05 0.14 0.01 31 1 0.10 -0.23 0.13 0.09 -0.01 -0.05 -0.03 -0.13 0.15 32 6 0.02 0.01 0.06 0.03 -0.01 0.04 0.00 -0.01 0.00 33 6 0.04 0.04 -0.01 0.03 0.01 0.01 -0.01 0.06 0.02 34 1 0.01 -0.06 0.04 0.04 -0.16 -0.01 0.01 0.09 0.02 35 1 -0.10 0.01 -0.08 0.00 0.00 0.00 -0.04 0.02 -0.07 36 6 0.03 0.07 -0.04 0.00 0.01 -0.05 0.03 -0.06 -0.01 37 1 0.00 -0.06 -0.08 -0.02 0.02 -0.09 0.01 0.35 -0.04 38 1 0.13 0.12 -0.07 -0.05 -0.01 -0.07 -0.36 -0.22 0.08 39 6 -0.04 0.03 -0.01 0.00 -0.02 0.03 0.06 -0.07 0.04 40 1 0.17 -0.04 0.14 -0.03 -0.09 0.05 -0.37 -0.01 -0.20 41 1 0.03 0.00 -0.30 -0.01 -0.05 0.03 0.02 0.14 0.46 42 6 -0.16 -0.05 0.02 0.03 0.05 0.02 0.04 0.00 -0.05 43 1 0.12 -0.16 0.03 -0.11 0.12 -0.01 -0.11 0.00 0.03 44 1 0.05 -0.08 0.03 -0.02 0.05 -0.02 -0.12 0.12 0.02 45 1 -0.18 -0.01 0.06 0.07 -0.02 -0.03 0.01 0.07 -0.13 46 6 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 -0.02 0.02 47 1 -0.01 -0.02 0.01 0.04 0.04 0.05 0.01 -0.01 0.05 48 1 0.00 0.00 -0.03 0.03 -0.03 0.15 0.00 -0.01 0.06 49 1 -0.02 -0.03 0.03 0.02 0.10 -0.13 0.01 0.01 0.00 50 6 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 51 1 0.01 -0.03 -0.02 -0.09 0.11 0.02 -0.02 0.04 0.00 52 1 -0.05 0.01 0.00 0.11 -0.03 0.00 0.05 0.00 -0.02 53 1 0.01 -0.02 -0.01 0.02 0.04 0.02 0.01 0.01 0.00 49 50 51 A A A Frequencies -- 826.0583 858.2627 875.7257 Red. masses -- 2.3725 2.5469 2.2938 Frc consts -- 0.9539 1.1054 1.0364 IR Inten -- 15.4644 1.5571 0.6560 Dip. str. -- 74.6844 7.2375 2.9885 Rot. str. -- 18.0442 4.8602 -11.1391 E-M angle -- 73.3152 79.0829 134.0390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.06 0.04 0.01 -0.06 0.00 0.00 -0.02 2 6 0.11 0.15 0.20 -0.03 0.03 0.02 0.00 0.02 -0.01 3 6 0.02 0.04 -0.08 -0.01 0.03 0.07 0.01 0.00 0.02 4 6 0.03 -0.05 -0.05 0.04 -0.07 -0.01 0.00 -0.02 0.00 5 6 -0.01 0.00 0.07 -0.02 -0.03 -0.10 -0.01 0.00 -0.01 6 6 -0.06 0.00 -0.01 0.00 0.12 0.04 0.03 0.00 0.02 7 1 -0.22 0.00 -0.06 0.06 0.04 -0.06 0.02 0.00 -0.01 8 6 0.00 -0.04 -0.02 0.03 -0.07 0.00 -0.03 -0.02 0.02 9 16 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 -0.34 -0.11 -0.16 0.20 0.04 0.11 0.04 0.01 0.03 12 1 0.06 -0.06 0.32 -0.03 0.17 -0.13 0.00 0.02 -0.02 13 1 -0.09 -0.35 -0.05 0.17 0.01 0.07 0.02 0.01 0.00 14 1 -0.02 0.13 0.19 0.02 -0.10 -0.05 0.00 -0.04 -0.02 15 1 0.03 0.10 0.15 0.00 -0.04 -0.11 -0.01 0.00 -0.01 16 1 -0.01 0.04 -0.07 -0.13 0.03 -0.07 -0.04 0.02 0.00 17 6 0.00 0.03 -0.03 -0.03 0.00 0.07 0.02 0.01 0.00 18 6 -0.02 0.01 0.01 -0.05 0.03 -0.02 -0.05 -0.02 0.02 19 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 20 16 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.02 -0.01 -0.05 -0.06 -0.01 0.07 0.00 -0.01 22 1 0.04 0.06 0.08 0.00 0.00 0.01 0.01 0.01 0.01 23 1 -0.14 -0.05 0.07 -0.02 0.00 0.00 -0.02 0.00 0.00 24 1 -0.03 -0.09 0.12 0.00 -0.01 0.02 0.00 -0.01 0.02 25 1 -0.04 0.22 0.02 -0.01 0.02 0.00 -0.01 0.03 0.00 26 1 0.07 0.06 -0.14 -0.02 -0.10 0.03 -0.05 -0.05 0.08 27 8 0.00 -0.01 0.01 0.03 0.01 -0.02 -0.03 -0.01 0.04 28 6 0.04 -0.01 0.01 -0.07 -0.04 0.03 -0.01 0.08 -0.16 29 1 0.05 -0.01 -0.01 0.05 0.03 -0.16 -0.01 0.05 -0.09 30 1 0.00 0.14 0.01 0.05 0.04 0.01 -0.07 0.00 0.02 31 1 0.05 -0.16 0.11 0.01 -0.11 0.09 0.00 -0.03 -0.01 32 6 0.02 0.00 0.04 0.01 -0.02 0.02 0.00 0.03 -0.01 33 6 0.03 -0.01 0.00 -0.02 -0.06 0.02 0.04 -0.02 -0.07 34 1 0.04 0.00 0.04 0.05 0.28 0.12 -0.09 -0.10 -0.06 35 1 0.03 -0.05 0.07 -0.10 -0.21 0.18 -0.03 0.02 -0.06 36 6 0.00 0.04 -0.02 -0.08 0.00 -0.05 -0.06 -0.02 0.03 37 1 -0.02 -0.11 -0.06 -0.07 -0.22 -0.04 -0.11 -0.32 -0.07 38 1 0.13 0.10 -0.05 0.15 0.09 -0.08 0.13 0.05 -0.09 39 6 -0.03 0.02 -0.01 0.00 0.04 -0.02 0.02 -0.01 0.19 40 1 0.13 -0.01 0.08 0.09 0.02 0.03 0.30 0.02 0.31 41 1 -0.03 -0.08 -0.17 -0.09 -0.19 -0.02 0.01 -0.22 -0.05 42 6 -0.01 -0.01 0.02 0.17 0.10 0.06 0.05 -0.02 -0.09 43 1 0.06 0.02 -0.03 -0.28 0.04 0.03 0.02 -0.27 0.15 44 1 0.05 -0.05 -0.01 -0.06 -0.03 0.04 0.00 0.46 0.06 45 1 0.01 -0.05 0.04 0.15 0.15 0.04 0.06 -0.04 -0.18 46 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.03 -0.01 0.02 47 1 0.01 0.01 0.00 0.05 0.08 -0.03 -0.04 -0.08 0.14 48 1 0.01 -0.01 0.03 0.02 -0.02 0.17 -0.03 0.05 -0.11 49 1 0.00 0.02 -0.03 0.05 0.12 -0.17 -0.04 -0.03 0.05 50 6 -0.02 0.00 0.00 -0.02 -0.02 0.00 -0.06 0.06 0.00 51 1 -0.03 0.03 0.01 -0.10 0.13 0.04 -0.01 -0.01 0.01 52 1 0.02 -0.01 0.01 0.16 -0.05 0.01 -0.09 0.04 0.02 53 1 0.00 0.02 0.01 0.05 0.05 0.03 -0.13 0.07 0.01 52 53 54 A A A Frequencies -- 879.9112 890.1589 911.3861 Red. masses -- 1.6143 2.9387 1.6252 Frc consts -- 0.7364 1.3720 0.7954 IR Inten -- 9.6195 9.5479 16.3990 Dip. str. -- 43.6136 42.7907 71.7831 Rot. str. -- -11.4990 -12.0410 -18.4339 E-M angle -- 96.9391 115.7675 144.7330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.04 0.01 0.04 0.04 0.01 2 6 0.02 0.04 0.04 0.01 -0.06 0.04 0.00 -0.04 0.02 3 6 0.01 0.02 0.00 -0.07 -0.05 -0.10 -0.05 -0.04 -0.04 4 6 0.00 -0.02 -0.02 -0.04 0.10 0.02 0.00 0.05 0.01 5 6 -0.02 -0.01 0.01 0.07 0.02 0.11 0.05 0.00 0.03 6 6 0.00 0.00 0.01 0.06 -0.10 -0.04 -0.03 -0.02 -0.02 7 1 -0.05 0.02 -0.01 -0.04 -0.04 0.01 0.00 0.04 0.01 8 6 -0.01 -0.01 -0.01 0.00 0.06 -0.01 -0.01 0.00 -0.01 9 16 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.15 0.03 0.01 0.01 0.00 0.00 0.00 0.00 11 1 -0.03 -0.02 -0.01 -0.11 -0.10 -0.11 0.00 -0.07 -0.04 12 1 0.02 0.01 0.05 -0.07 -0.15 -0.06 -0.06 -0.05 -0.09 13 1 -0.01 -0.06 -0.02 -0.14 0.07 -0.04 0.00 0.03 0.02 14 1 0.01 0.00 0.02 0.02 0.12 0.06 -0.01 0.07 0.03 15 1 0.01 0.04 0.04 0.09 -0.02 0.08 0.03 -0.04 -0.01 16 1 -0.04 0.02 -0.06 0.19 -0.05 0.12 0.15 -0.07 0.07 17 6 0.00 0.01 -0.01 0.04 -0.04 -0.02 -0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.05 0.14 0.00 -0.03 0.02 0.02 19 6 -0.08 -0.07 0.10 -0.01 0.00 0.01 0.00 0.00 0.00 20 16 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 0.00 -0.05 0.02 0.02 22 1 -0.22 -0.30 -0.19 -0.01 -0.01 -0.03 0.00 0.01 -0.01 23 1 0.55 0.11 -0.06 0.04 0.00 0.01 0.00 0.00 0.01 24 1 0.03 0.14 -0.34 0.01 0.04 -0.05 0.01 0.02 -0.01 25 1 0.21 -0.47 0.13 0.03 -0.06 0.02 0.01 -0.03 0.00 26 1 0.00 0.00 -0.01 -0.06 0.00 0.14 0.03 0.05 -0.04 27 8 0.00 0.00 0.00 0.04 0.00 -0.05 -0.01 -0.01 0.02 28 6 0.00 0.00 -0.01 -0.13 -0.04 0.08 0.02 -0.01 -0.05 29 1 0.01 0.01 -0.02 -0.10 -0.02 0.15 0.00 -0.04 0.08 30 1 0.01 0.05 0.00 -0.08 0.03 -0.02 0.02 0.05 0.00 31 1 0.01 -0.05 0.04 0.04 0.07 -0.09 -0.17 0.07 0.09 32 6 0.00 0.00 0.00 -0.01 0.02 0.03 0.03 -0.11 0.00 33 6 0.01 0.00 0.00 -0.02 -0.09 0.00 0.02 0.05 0.02 34 1 0.01 0.02 0.01 0.01 -0.13 -0.02 0.07 0.75 0.26 35 1 0.00 -0.01 0.00 0.06 0.22 -0.22 0.03 0.03 -0.01 36 6 0.00 0.00 0.00 -0.10 0.01 -0.01 0.00 0.01 -0.05 37 1 0.00 0.00 -0.02 -0.05 -0.33 0.06 -0.06 0.00 -0.15 38 1 0.00 0.00 0.00 0.21 0.13 -0.16 -0.01 0.02 0.00 39 6 0.00 0.00 0.00 0.04 0.01 -0.02 0.00 0.02 0.06 40 1 0.01 -0.01 0.02 0.08 0.17 -0.10 0.09 -0.02 0.13 41 1 0.00 -0.01 -0.01 -0.10 -0.22 0.13 0.01 -0.05 -0.07 42 6 0.00 0.00 0.00 0.15 -0.01 0.00 -0.01 -0.01 -0.02 43 1 0.00 -0.01 0.01 -0.09 0.09 -0.05 0.08 -0.13 0.05 44 1 0.01 0.02 0.00 -0.17 -0.16 0.01 0.06 0.11 0.02 45 1 0.00 -0.01 0.00 0.07 0.14 -0.05 0.00 -0.02 -0.07 46 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.01 0.00 47 1 0.00 0.00 0.01 -0.01 -0.01 0.04 0.03 0.06 -0.17 48 1 0.00 0.00 0.01 -0.01 0.02 -0.03 0.02 -0.04 0.07 49 1 0.00 0.00 0.00 -0.01 0.02 -0.02 0.06 -0.04 0.04 50 6 0.00 0.00 0.00 -0.03 0.03 0.00 0.03 -0.04 0.00 51 1 -0.01 0.01 0.00 0.00 -0.01 0.02 -0.02 0.04 0.01 52 1 0.01 0.00 0.00 -0.04 0.01 0.02 0.10 -0.04 0.00 53 1 0.00 0.00 0.00 -0.08 0.05 0.01 0.09 -0.02 0.01 55 56 57 A A A Frequencies -- 925.6151 934.0416 946.0621 Red. masses -- 2.3306 2.2364 2.5638 Frc consts -- 1.1765 1.1495 1.3520 IR Inten -- 11.3566 2.2387 21.2855 Dip. str. -- 48.9469 9.5619 89.7576 Rot. str. -- 4.3403 1.0628 8.7939 E-M angle -- 81.2699 86.4895 66.5227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.10 0.02 0.03 0.00 0.04 0.00 -0.03 2 6 -0.02 0.02 -0.09 0.04 0.01 0.01 -0.03 0.00 0.02 3 6 0.13 0.05 0.05 -0.07 -0.05 -0.03 -0.01 0.02 0.02 4 6 -0.01 -0.06 0.00 -0.01 0.04 0.02 0.02 -0.02 -0.02 5 6 -0.11 0.01 0.00 0.08 0.00 0.00 -0.02 0.02 0.01 6 6 0.08 -0.09 0.02 -0.02 0.03 -0.01 0.02 -0.02 0.02 7 1 -0.06 0.08 0.11 0.03 0.03 0.00 0.06 -0.01 -0.02 8 6 -0.06 0.05 -0.05 -0.04 -0.04 0.00 0.05 0.00 0.00 9 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 1 -0.11 0.16 0.03 0.08 -0.05 -0.01 0.04 -0.02 0.02 12 1 0.16 0.02 0.28 -0.08 -0.11 -0.18 -0.01 0.10 -0.02 13 1 -0.10 0.00 -0.10 0.04 0.10 0.04 0.03 -0.06 0.01 14 1 0.05 -0.10 -0.04 0.00 0.00 -0.03 -0.03 0.00 0.01 15 1 -0.05 0.09 0.06 0.05 -0.10 -0.07 -0.05 0.02 0.01 16 1 -0.22 0.10 -0.11 0.14 -0.07 0.11 -0.04 0.03 0.03 17 6 0.06 -0.02 -0.05 -0.01 0.00 0.01 0.04 0.01 -0.01 18 6 -0.02 0.05 0.00 -0.05 0.00 0.01 -0.11 -0.03 -0.02 19 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 -0.03 -0.02 0.09 -0.06 -0.07 -0.07 0.06 0.05 22 1 0.00 0.00 0.03 -0.01 -0.02 0.00 0.01 0.01 -0.01 23 1 -0.02 0.00 -0.03 0.02 0.00 0.00 -0.01 0.00 0.00 24 1 -0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.01 0.00 25 1 -0.03 0.04 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 26 1 -0.10 -0.02 0.19 0.00 0.00 -0.01 -0.09 -0.09 0.14 27 8 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.03 28 6 -0.03 -0.02 -0.01 0.00 0.03 -0.04 -0.02 0.09 -0.07 29 1 -0.12 0.04 0.08 0.01 -0.01 0.01 -0.04 0.07 -0.10 30 1 0.04 0.14 -0.03 0.06 0.03 0.01 0.04 -0.06 -0.01 31 1 -0.13 0.00 0.13 -0.11 -0.04 0.10 0.07 0.02 -0.07 32 6 0.04 -0.06 -0.01 -0.01 0.01 -0.04 -0.02 0.02 0.02 33 6 0.03 0.03 0.04 0.01 0.04 -0.01 -0.04 -0.09 0.00 34 1 0.16 0.32 0.11 -0.03 0.12 0.00 0.01 -0.04 0.00 35 1 0.04 0.29 -0.33 -0.01 -0.04 0.05 -0.04 0.05 -0.12 36 6 0.03 0.03 -0.01 0.10 0.05 0.09 0.08 0.18 0.00 37 1 0.00 0.02 -0.06 0.13 0.14 0.14 0.19 0.06 0.17 38 1 0.06 0.05 0.05 0.10 0.07 0.24 0.21 0.23 -0.03 39 6 -0.04 -0.01 -0.03 -0.09 -0.05 -0.09 -0.04 -0.11 -0.07 40 1 0.01 -0.05 0.01 -0.02 -0.08 -0.04 -0.13 -0.07 -0.14 41 1 -0.05 -0.07 -0.07 -0.06 -0.02 -0.14 -0.13 -0.20 0.10 42 6 0.03 0.00 0.03 0.03 -0.02 0.06 0.04 -0.11 0.02 43 1 -0.03 -0.06 0.03 -0.07 -0.02 0.03 -0.11 -0.03 0.07 44 1 0.01 0.03 0.02 0.06 0.10 0.01 0.12 0.19 -0.01 45 1 0.02 0.03 0.15 0.06 -0.08 0.43 0.11 -0.25 0.12 46 6 0.00 -0.03 0.00 0.05 -0.06 0.02 -0.04 0.07 0.00 47 1 0.01 0.00 0.09 -0.05 -0.12 0.39 0.03 0.08 -0.40 48 1 -0.01 0.02 0.08 -0.08 0.13 -0.06 0.07 -0.12 -0.03 49 1 0.01 0.07 -0.09 -0.09 0.11 -0.13 0.09 -0.20 0.24 50 6 -0.04 0.01 -0.01 -0.10 0.05 -0.02 0.06 -0.04 0.01 51 1 -0.08 0.09 0.03 -0.15 0.15 0.05 0.09 -0.08 0.02 52 1 0.08 -0.03 0.01 0.09 -0.02 0.02 0.03 -0.05 0.02 53 1 -0.03 0.07 0.02 -0.12 0.15 0.04 0.04 -0.05 0.01 58 59 60 A A A Frequencies -- 951.1165 962.5278 968.6183 Red. masses -- 2.1706 2.0317 1.6859 Frc consts -- 1.1569 1.1090 0.9319 IR Inten -- 2.9619 6.4272 12.0656 Dip. str. -- 12.4235 26.6389 49.6939 Rot. str. -- 9.0560 5.1405 -50.0076 E-M angle -- 66.4672 81.3939 127.0603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 -0.02 0.11 0.02 -0.07 -0.04 -0.01 0.04 2 6 0.01 0.15 -0.05 -0.09 -0.06 0.05 0.03 -0.04 -0.01 3 6 0.01 -0.04 0.05 0.01 0.05 0.04 0.01 0.00 -0.02 4 6 -0.01 -0.08 -0.01 0.05 -0.02 -0.06 -0.02 0.04 0.02 5 6 0.04 0.11 0.01 -0.08 0.00 0.04 0.01 -0.06 -0.03 6 6 -0.02 0.00 -0.08 -0.01 -0.04 0.01 0.01 0.03 0.04 7 1 0.01 -0.02 -0.02 0.11 -0.08 -0.07 -0.06 0.06 0.04 8 6 0.00 -0.06 0.03 0.03 0.02 0.04 -0.04 -0.01 -0.02 9 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.02 0.03 0.02 -0.03 -0.03 0.01 -0.01 -0.01 11 1 0.13 0.02 0.08 0.00 -0.10 0.02 -0.04 0.04 -0.02 12 1 0.00 -0.02 -0.08 0.00 0.31 0.09 0.01 -0.11 0.01 13 1 -0.03 0.03 -0.07 0.01 -0.27 0.01 0.02 0.07 0.03 14 1 -0.11 -0.20 -0.19 -0.11 0.12 0.11 0.06 0.04 0.03 15 1 -0.06 -0.21 -0.19 -0.14 0.17 0.13 0.06 0.04 0.04 16 1 -0.05 0.04 0.38 -0.07 0.04 -0.11 0.04 -0.04 -0.16 17 6 -0.03 -0.07 0.02 0.01 0.01 -0.02 0.00 0.04 0.01 18 6 0.01 -0.04 -0.02 0.02 -0.03 -0.03 0.04 -0.02 -0.01 19 6 0.02 -0.02 -0.03 -0.03 0.02 0.04 -0.01 0.01 0.00 20 16 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 21 6 0.01 0.02 -0.02 0.05 -0.01 -0.04 -0.01 0.04 -0.09 22 1 -0.09 -0.13 0.06 0.10 0.15 -0.08 0.03 0.04 -0.01 23 1 0.13 0.03 -0.04 -0.16 -0.02 0.03 -0.04 -0.01 0.01 24 1 -0.06 -0.15 0.04 0.07 0.18 -0.04 0.02 0.05 -0.01 25 1 -0.05 0.13 -0.02 0.07 -0.14 0.04 0.01 -0.04 0.00 26 1 0.01 0.07 0.03 0.01 -0.01 -0.04 0.02 -0.03 -0.06 27 8 0.02 0.01 -0.01 0.01 0.02 -0.02 0.00 0.01 -0.02 28 6 -0.03 0.05 0.09 -0.02 0.04 0.07 -0.03 0.02 0.04 29 1 -0.08 -0.11 0.26 0.03 0.01 -0.07 0.07 0.05 -0.15 30 1 0.02 -0.09 0.03 -0.09 -0.12 0.02 0.01 0.10 -0.01 31 1 -0.01 -0.03 0.02 -0.05 0.17 -0.13 -0.04 -0.07 0.09 32 6 0.03 -0.02 -0.02 -0.02 -0.04 -0.02 0.01 0.00 0.00 33 6 0.03 0.02 -0.02 0.00 0.04 -0.04 0.03 0.02 -0.01 34 1 0.00 0.17 0.04 -0.13 0.35 0.09 0.03 -0.02 -0.01 35 1 0.05 0.10 -0.04 0.00 -0.02 0.00 -0.04 -0.12 0.11 36 6 -0.03 0.02 0.03 -0.02 -0.01 0.05 0.00 0.01 0.03 37 1 -0.03 -0.15 0.02 0.00 -0.08 0.08 -0.02 -0.08 -0.01 38 1 0.10 0.07 -0.05 0.07 0.03 0.03 0.07 0.04 0.03 39 6 0.01 -0.01 0.01 0.01 0.00 -0.01 -0.02 -0.02 0.01 40 1 0.07 0.14 -0.06 0.07 0.13 -0.06 0.07 0.03 0.02 41 1 -0.04 -0.09 0.06 0.00 -0.01 0.02 -0.04 -0.08 -0.02 42 6 -0.02 -0.08 -0.05 -0.02 -0.06 -0.02 0.00 -0.01 -0.03 43 1 0.05 0.24 -0.12 0.01 0.19 -0.08 -0.04 0.09 -0.03 44 1 -0.13 -0.20 -0.06 -0.09 -0.15 -0.04 -0.12 -0.07 -0.01 45 1 -0.01 -0.10 -0.15 -0.02 -0.06 0.00 0.00 -0.01 -0.02 46 6 0.00 0.00 0.04 0.04 -0.02 0.03 -0.04 -0.02 0.10 47 1 0.00 -0.01 -0.02 -0.05 -0.10 0.20 0.06 0.05 -0.17 48 1 0.01 -0.03 0.02 -0.05 0.08 -0.10 0.08 -0.19 0.23 49 1 0.01 -0.06 0.09 -0.07 0.00 0.02 0.11 -0.13 0.19 50 6 0.01 0.01 -0.01 -0.02 0.02 -0.02 0.04 0.01 -0.09 51 1 0.08 -0.08 0.03 -0.01 0.01 0.02 0.21 -0.19 0.17 52 1 -0.02 -0.03 0.03 0.01 -0.02 0.02 0.20 -0.27 0.15 53 1 -0.11 0.04 0.02 -0.10 0.07 0.02 -0.42 0.27 0.12 61 62 63 A A A Frequencies -- 974.7587 982.0104 990.8462 Red. masses -- 1.8692 1.5652 2.1497 Frc consts -- 1.0464 0.8893 1.2435 IR Inten -- 16.1323 9.9593 1.8642 Dip. str. -- 66.0246 40.4597 7.5056 Rot. str. -- -15.0892 34.9053 -3.8900 E-M angle -- 100.2637 17.1113 134.3710 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.05 -0.03 0.02 0.01 0.00 0.00 0.00 2 6 -0.04 0.03 0.03 0.04 0.06 -0.01 0.00 0.01 0.01 3 6 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.02 -0.04 -0.01 -0.01 -0.03 0.02 0.00 -0.01 0.00 5 6 -0.01 0.06 0.04 0.02 0.04 -0.01 0.00 0.01 0.00 6 6 0.00 -0.03 -0.04 0.00 0.02 -0.03 0.00 0.00 -0.01 7 1 0.07 -0.11 -0.06 -0.04 0.02 0.01 -0.01 0.01 0.00 8 6 0.03 0.02 0.04 -0.01 -0.02 0.00 0.00 -0.01 0.00 9 16 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.01 0.00 10 6 -0.01 0.01 0.00 0.06 -0.07 -0.08 0.13 -0.03 0.18 11 1 0.02 -0.06 0.01 0.01 0.06 0.00 0.01 0.01 0.00 12 1 -0.02 0.12 0.00 0.01 -0.05 -0.01 0.00 0.01 0.00 13 1 -0.03 -0.08 -0.04 -0.02 0.08 -0.03 0.00 0.00 0.00 14 1 -0.04 -0.03 -0.01 0.04 -0.10 -0.07 0.00 -0.01 -0.01 15 1 -0.04 -0.04 -0.02 0.04 -0.10 -0.09 0.00 -0.01 -0.01 16 1 -0.04 0.04 0.15 -0.05 0.03 0.12 -0.02 0.01 0.03 17 6 0.01 -0.04 -0.01 -0.01 -0.03 0.01 0.00 -0.01 0.00 18 6 -0.06 0.05 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 19 6 0.01 -0.01 0.00 -0.08 0.05 0.09 -0.15 0.00 -0.17 20 16 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 0.01 -0.01 21 6 -0.03 0.01 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 22 1 -0.02 -0.03 0.00 0.25 0.37 -0.18 0.19 0.10 0.16 23 1 0.03 0.00 0.00 -0.40 -0.04 -0.02 0.01 -0.17 0.60 24 1 -0.01 -0.03 0.01 0.18 0.45 -0.10 -0.09 0.09 -0.23 25 1 0.00 0.03 0.01 0.23 -0.34 0.15 -0.28 -0.34 -0.40 26 1 -0.04 0.03 0.09 0.00 0.04 0.03 0.00 0.01 0.00 27 8 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 28 6 0.04 -0.06 -0.06 0.01 -0.01 -0.01 0.00 0.00 0.00 29 1 -0.08 -0.05 0.16 -0.05 -0.05 0.14 -0.01 -0.01 0.03 30 1 -0.08 -0.13 0.02 0.04 0.03 0.00 0.00 0.01 0.00 31 1 0.05 0.11 -0.15 0.01 -0.06 0.05 0.00 -0.02 0.01 32 6 -0.02 0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 33 6 -0.01 0.03 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 34 1 -0.11 -0.19 -0.09 0.03 -0.08 -0.02 0.00 -0.01 0.00 35 1 0.04 0.15 -0.14 0.03 0.06 -0.04 0.01 0.01 -0.01 36 6 -0.01 -0.10 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 37 1 -0.02 0.08 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 38 1 -0.12 -0.14 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.05 -0.02 0.06 -0.01 -0.02 0.01 0.00 0.00 0.00 41 1 0.08 0.18 -0.13 0.00 -0.01 -0.01 0.00 0.00 0.00 42 6 0.02 0.06 0.06 0.00 0.01 0.00 0.00 0.00 0.00 43 1 0.01 -0.18 0.07 0.01 -0.02 0.01 0.00 0.00 0.00 44 1 0.19 0.10 0.04 0.01 0.01 0.00 0.00 0.00 0.00 45 1 0.01 0.09 0.20 0.00 0.00 -0.01 0.00 0.00 0.00 46 6 -0.03 0.00 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 47 1 0.05 0.06 -0.18 0.01 0.02 -0.03 0.00 0.00 0.00 48 1 0.07 -0.14 0.16 0.01 -0.01 0.02 0.00 0.00 0.00 49 1 0.09 -0.08 0.11 0.01 0.01 -0.01 0.00 0.00 0.00 50 6 0.01 -0.02 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 51 1 0.04 -0.01 0.14 0.00 0.00 -0.01 0.00 0.00 0.00 52 1 0.28 -0.23 0.09 -0.01 0.01 -0.01 0.00 0.00 0.00 53 1 -0.21 0.22 0.10 0.02 -0.02 -0.01 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1004.7413 1012.7561 1022.0326 Red. masses -- 1.9046 2.1238 1.5250 Frc consts -- 1.1328 1.2834 0.9385 IR Inten -- 16.3028 3.2584 19.2930 Dip. str. -- 64.7313 12.8354 75.3083 Rot. str. -- 3.4504 5.8750 -36.3522 E-M angle -- 87.7331 75.9634 121.9327 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.02 -0.04 -0.06 -0.06 0.00 0.00 0.00 2 6 -0.03 0.01 -0.01 -0.01 -0.02 0.05 -0.01 0.00 0.00 3 6 -0.03 -0.01 0.05 0.03 0.04 -0.05 0.02 0.01 0.00 4 6 0.03 -0.01 -0.05 -0.03 -0.02 0.04 -0.01 0.00 0.00 5 6 -0.01 0.02 0.04 -0.01 0.02 -0.02 0.00 0.00 0.00 6 6 -0.03 -0.06 0.02 0.02 0.08 -0.08 0.01 0.00 -0.01 7 1 0.15 0.09 0.02 -0.11 -0.25 -0.08 -0.02 0.01 0.00 8 6 -0.05 -0.04 -0.04 0.05 0.07 0.06 0.01 0.00 -0.01 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.12 -0.07 0.07 -0.16 0.04 -0.08 -0.02 0.01 0.00 12 1 -0.05 0.15 -0.09 0.06 -0.02 0.15 0.02 0.01 0.04 13 1 0.06 -0.17 0.03 -0.12 0.11 -0.09 -0.04 -0.01 -0.03 14 1 -0.19 0.05 -0.01 0.18 -0.06 0.01 -0.01 0.00 -0.01 15 1 -0.17 0.08 0.05 0.17 -0.10 -0.06 0.01 0.00 0.01 16 1 0.05 -0.02 0.06 -0.12 0.08 0.02 -0.02 0.01 0.00 17 6 -0.05 -0.01 -0.07 -0.02 -0.04 0.06 -0.03 -0.01 0.00 18 6 0.09 0.04 0.03 0.09 0.01 0.03 0.10 0.01 0.02 19 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.03 0.01 0.02 22 1 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 23 1 0.01 0.00 -0.02 0.03 -0.01 0.03 0.00 0.00 0.00 24 1 0.00 -0.01 0.01 -0.02 -0.03 -0.01 0.00 -0.01 0.00 25 1 -0.01 0.00 -0.01 -0.01 0.03 0.01 0.00 0.00 0.00 26 1 0.16 0.26 -0.27 -0.01 -0.02 0.05 0.08 0.11 -0.12 27 8 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.02 28 6 -0.02 -0.05 -0.02 -0.01 -0.04 -0.01 -0.07 -0.01 0.01 29 1 0.04 -0.15 0.25 -0.02 -0.05 0.08 0.03 -0.08 0.12 30 1 0.11 0.16 -0.01 -0.10 -0.26 0.01 0.00 0.02 0.00 31 1 -0.12 -0.09 0.16 0.08 0.20 -0.25 0.03 -0.01 -0.01 32 6 -0.01 0.06 0.01 -0.03 -0.05 -0.04 -0.01 0.01 0.00 33 6 -0.01 -0.04 0.03 -0.03 0.00 -0.02 0.01 0.01 -0.02 34 1 0.09 -0.14 -0.04 -0.12 0.23 0.04 -0.04 -0.11 -0.03 35 1 0.13 0.05 0.06 -0.02 -0.04 0.06 0.05 -0.02 0.08 36 6 0.04 0.06 0.00 0.05 0.06 0.05 0.05 -0.02 0.02 37 1 0.06 0.04 0.03 0.11 0.06 0.15 -0.01 0.06 -0.08 38 1 0.04 0.06 -0.01 0.08 0.07 0.06 0.03 0.00 0.19 39 6 -0.04 -0.07 0.03 -0.05 -0.09 0.04 -0.06 -0.01 0.01 40 1 -0.11 -0.22 0.08 -0.12 -0.24 0.09 0.06 -0.07 0.11 41 1 -0.06 -0.12 0.04 -0.07 -0.13 0.04 -0.06 -0.09 -0.11 42 6 0.01 0.08 -0.04 0.01 0.09 -0.05 0.05 0.00 -0.04 43 1 0.04 -0.12 0.03 0.02 -0.08 0.02 -0.02 -0.03 0.02 44 1 -0.13 0.06 0.04 -0.17 0.06 0.03 -0.29 0.04 0.03 45 1 -0.04 0.17 -0.04 -0.01 0.13 -0.06 0.04 0.02 -0.06 46 6 -0.02 -0.03 -0.01 -0.02 -0.04 0.00 0.03 0.07 0.02 47 1 0.05 0.06 0.03 0.04 0.04 0.08 -0.09 -0.10 -0.13 48 1 0.02 -0.04 0.19 0.00 -0.01 0.18 -0.01 0.03 -0.32 49 1 0.04 0.10 -0.14 0.03 0.10 -0.14 -0.05 -0.22 0.31 50 6 0.02 0.03 0.00 0.03 0.02 0.01 -0.05 -0.08 0.00 51 1 0.14 -0.16 -0.01 0.12 -0.13 -0.03 -0.31 0.34 0.03 52 1 -0.13 0.02 0.02 -0.14 0.04 0.00 0.34 -0.08 -0.04 53 1 -0.10 -0.02 -0.02 -0.04 -0.05 -0.03 0.24 0.05 0.04 67 68 69 A A A Frequencies -- 1030.3597 1039.3974 1058.0060 Red. masses -- 2.2035 2.2039 2.9123 Frc consts -- 1.3783 1.4028 1.9207 IR Inten -- 2.3064 10.1567 12.0503 Dip. str. -- 8.9301 38.9832 45.4379 Rot. str. -- 12.7043 -17.5837 -13.8276 E-M angle -- 17.4114 137.3036 101.9452 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 -0.08 0.01 -0.02 0.01 0.27 -0.03 2 6 0.03 -0.10 0.05 -0.03 0.12 -0.06 -0.11 -0.03 0.00 3 6 -0.03 0.07 -0.06 0.05 -0.05 0.06 0.11 -0.06 -0.02 4 6 0.03 -0.04 0.05 -0.06 0.02 -0.05 -0.03 0.07 0.04 5 6 -0.04 0.06 -0.04 0.07 -0.05 0.03 -0.03 -0.06 0.00 6 6 0.00 0.05 -0.03 0.01 -0.04 0.03 -0.02 0.00 -0.06 7 1 -0.06 0.11 0.03 -0.03 -0.04 -0.02 -0.09 0.33 -0.03 8 6 0.05 -0.01 -0.09 0.09 0.03 0.02 0.09 -0.17 0.01 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 11 1 -0.08 0.13 -0.05 0.06 -0.05 0.06 -0.18 -0.18 -0.10 12 1 -0.03 0.11 0.03 0.05 -0.14 0.00 0.13 0.01 0.24 13 1 0.07 0.11 0.03 -0.11 -0.06 -0.06 -0.25 0.01 -0.13 14 1 0.22 -0.05 0.07 -0.24 -0.02 -0.14 0.13 0.07 0.07 15 1 0.06 -0.10 -0.12 -0.05 0.05 0.07 0.20 -0.01 0.06 16 1 -0.23 0.13 0.09 0.22 -0.12 -0.03 0.13 -0.08 -0.23 17 6 -0.03 -0.06 -0.01 -0.01 0.05 0.00 0.04 -0.04 0.02 18 6 0.02 -0.04 0.00 0.07 0.03 0.03 -0.03 0.02 0.00 19 6 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.04 -0.01 -0.03 0.03 -0.02 -0.01 -0.01 0.01 -0.01 22 1 -0.04 -0.04 0.01 0.04 0.04 0.00 -0.01 -0.01 0.01 23 1 0.04 0.00 0.01 -0.04 0.00 -0.03 0.01 0.01 -0.01 24 1 -0.01 -0.04 0.02 0.01 0.04 -0.02 0.01 0.01 0.02 25 1 -0.02 0.03 -0.01 0.01 -0.02 0.01 -0.02 -0.01 -0.02 26 1 0.03 0.12 -0.01 0.05 0.00 -0.12 -0.12 -0.13 0.22 27 8 -0.01 0.00 0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 28 6 0.02 0.02 -0.02 -0.01 -0.01 -0.05 0.02 -0.02 0.01 29 1 -0.06 -0.12 0.27 0.09 0.04 -0.16 -0.11 0.04 0.01 30 1 0.17 0.17 -0.06 0.08 -0.18 -0.01 0.23 -0.06 0.02 31 1 0.05 -0.11 0.11 0.21 0.02 -0.13 0.09 -0.22 0.11 32 6 -0.06 -0.01 0.08 -0.02 -0.06 0.02 -0.05 0.03 0.05 33 6 -0.08 -0.07 0.05 -0.08 -0.07 0.04 -0.02 0.00 -0.02 34 1 0.07 0.08 0.12 0.03 0.24 0.12 -0.15 -0.10 0.01 35 1 0.07 0.11 -0.05 -0.03 -0.13 0.13 -0.03 0.09 -0.15 36 6 -0.03 0.03 -0.07 -0.05 0.04 -0.04 0.01 0.00 0.01 37 1 0.04 0.00 0.05 0.08 -0.01 0.18 0.03 0.02 0.04 38 1 -0.07 0.00 -0.22 -0.03 0.02 -0.25 0.00 0.00 0.06 39 6 0.05 0.02 0.01 0.06 0.00 -0.01 -0.02 -0.01 0.02 40 1 -0.08 -0.05 -0.01 -0.15 -0.08 -0.05 -0.01 -0.07 0.06 41 1 0.06 0.08 0.07 0.06 0.09 0.12 -0.02 -0.04 -0.02 42 6 -0.05 0.00 0.02 -0.03 0.02 0.04 0.01 0.04 -0.02 43 1 -0.01 0.00 0.01 0.04 -0.14 0.06 0.06 -0.01 -0.02 44 1 0.05 0.04 -0.01 0.03 0.12 0.02 0.01 -0.04 0.00 45 1 -0.07 0.03 0.02 -0.11 0.16 0.12 0.00 0.06 -0.07 46 6 0.07 0.02 0.03 0.04 0.01 0.01 0.01 -0.01 0.01 47 1 -0.09 -0.15 0.15 -0.05 -0.09 0.07 0.00 -0.02 0.06 48 1 -0.06 0.11 -0.30 -0.04 0.08 -0.20 0.00 0.01 0.01 49 1 -0.11 -0.09 0.15 -0.06 -0.05 0.08 -0.02 0.02 -0.02 50 6 -0.01 0.02 -0.05 -0.02 0.01 -0.05 0.01 0.00 0.00 51 1 0.05 -0.05 0.09 0.00 0.00 0.09 0.04 -0.04 -0.01 52 1 0.10 -0.12 0.06 0.13 -0.12 0.05 -0.02 0.00 0.00 53 1 -0.21 0.16 0.06 -0.16 0.15 0.06 -0.01 -0.01 -0.01 70 71 72 A A A Frequencies -- 1069.0984 1082.9096 1087.7391 Red. masses -- 2.0877 2.0349 2.1028 Frc consts -- 1.4059 1.4060 1.4659 IR Inten -- 40.9289 10.8482 5.8449 Dip. str. -- 152.7282 39.9643 21.4369 Rot. str. -- 31.2098 38.3324 6.9338 E-M angle -- 79.4401 33.2855 83.6885 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.12 -0.06 0.02 0.00 0.03 -0.02 2 6 -0.06 -0.03 0.02 -0.11 0.03 0.02 0.00 -0.02 0.01 3 6 0.05 0.02 -0.01 0.06 0.02 0.01 -0.01 -0.03 -0.02 4 6 -0.05 0.00 0.01 -0.08 -0.01 -0.01 0.04 0.02 0.03 5 6 0.01 -0.01 -0.01 0.06 0.00 0.01 -0.04 0.00 -0.01 6 6 0.04 0.03 -0.04 0.00 0.03 -0.08 0.00 0.01 -0.01 7 1 -0.02 0.01 -0.01 0.17 -0.26 0.01 0.01 -0.01 -0.02 8 6 -0.03 -0.03 0.01 -0.10 0.01 -0.02 -0.09 -0.04 0.05 9 16 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 1 -0.12 -0.01 -0.05 -0.12 -0.08 -0.04 -0.01 -0.05 -0.03 12 1 0.07 0.06 0.17 0.08 0.13 0.19 -0.01 -0.01 0.00 13 1 -0.18 0.04 -0.11 -0.30 0.02 -0.21 0.05 0.01 0.05 14 1 0.05 -0.03 -0.02 -0.04 -0.10 -0.11 0.10 0.06 0.09 15 1 0.13 -0.06 -0.02 0.17 -0.13 -0.04 0.00 0.02 0.01 16 1 -0.02 0.02 -0.02 0.16 -0.07 0.04 -0.07 0.03 -0.04 17 6 -0.06 -0.02 0.01 -0.01 0.02 0.06 0.00 -0.01 0.00 18 6 0.12 -0.01 0.03 -0.07 -0.02 -0.01 0.02 -0.01 0.01 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 -0.01 0.03 0.02 -0.02 0.01 0.02 0.01 0.01 22 1 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 23 1 0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 24 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 26 1 0.11 0.14 -0.17 -0.03 -0.12 0.03 -0.02 0.00 0.03 27 8 -0.03 -0.01 0.01 0.01 0.00 0.02 -0.01 -0.01 0.01 28 6 -0.09 0.06 -0.08 0.03 0.00 0.02 0.05 -0.01 -0.02 29 1 0.05 -0.12 0.17 0.06 0.04 -0.14 -0.03 -0.01 0.04 30 1 -0.05 0.03 0.02 0.09 0.05 -0.02 -0.17 0.01 0.06 31 1 -0.06 -0.01 0.03 -0.36 0.13 0.13 -0.16 0.03 0.03 32 6 0.02 0.01 -0.01 0.05 0.05 -0.02 0.10 0.03 -0.05 33 6 0.03 0.01 -0.02 0.00 -0.03 0.07 0.09 -0.03 -0.04 34 1 0.00 -0.02 -0.02 0.30 -0.09 -0.05 0.05 0.02 -0.05 35 1 0.05 -0.07 0.17 -0.09 -0.17 0.14 0.01 0.04 -0.04 36 6 -0.04 -0.01 -0.01 0.01 0.02 -0.04 -0.09 0.06 0.07 37 1 -0.03 -0.05 0.01 -0.02 0.03 -0.09 0.01 -0.23 0.25 38 1 -0.02 -0.01 -0.10 -0.04 -0.01 -0.05 0.13 0.12 -0.24 39 6 0.06 0.04 -0.04 -0.01 0.01 0.01 0.08 -0.09 -0.04 40 1 0.10 0.29 -0.18 -0.04 -0.11 0.07 -0.23 -0.01 -0.24 41 1 0.09 0.16 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.30 42 6 0.01 -0.12 0.08 -0.02 0.02 -0.02 -0.09 0.08 0.01 43 1 -0.13 -0.12 0.10 0.05 0.05 -0.03 0.09 -0.05 0.01 44 1 -0.13 0.24 0.03 0.08 -0.07 -0.02 0.20 0.00 -0.01 45 1 0.02 -0.14 0.43 0.00 0.00 -0.14 -0.19 0.28 -0.02 46 6 -0.05 -0.01 -0.03 0.02 0.02 0.00 -0.01 0.01 0.01 47 1 0.07 0.12 -0.13 -0.03 -0.04 0.00 0.01 0.02 -0.08 48 1 0.04 -0.09 0.21 -0.02 0.04 -0.14 0.01 -0.03 0.01 49 1 0.09 0.06 -0.12 -0.03 -0.04 0.07 0.02 -0.03 0.04 50 6 0.00 0.02 0.02 -0.01 0.00 -0.02 -0.05 -0.07 -0.02 51 1 0.01 -0.02 -0.02 0.00 0.00 0.04 -0.23 0.24 0.05 52 1 -0.09 0.06 -0.01 0.05 -0.05 0.02 0.26 -0.07 -0.04 53 1 0.01 -0.04 -0.02 -0.06 0.06 0.02 0.14 0.07 0.05 73 74 75 A A A Frequencies -- 1110.8177 1131.9696 1136.0735 Red. masses -- 2.3322 1.2221 2.4309 Frc consts -- 1.6955 0.9226 1.8486 IR Inten -- 8.6234 5.4349 0.2159 Dip. str. -- 30.9700 19.1541 0.7583 Rot. str. -- -16.2578 -9.5006 -3.6290 E-M angle -- 109.6373 99.2997 129.8039 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.03 0.01 0.00 0.08 -0.07 0.01 2 6 0.02 -0.07 0.01 0.04 -0.03 -0.01 -0.12 0.13 0.03 3 6 0.02 0.13 0.02 -0.02 0.04 0.03 0.04 -0.11 -0.08 4 6 -0.13 -0.06 -0.06 -0.01 0.00 -0.05 0.05 0.01 0.14 5 6 0.12 -0.02 0.01 0.02 -0.03 0.03 -0.05 0.06 -0.08 6 6 0.01 -0.02 0.04 0.01 0.04 -0.03 0.00 -0.06 0.05 7 1 -0.05 0.26 0.05 -0.03 -0.04 -0.01 0.10 0.01 0.02 8 6 0.05 0.01 -0.06 -0.01 0.00 0.02 0.03 0.04 -0.06 9 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 10 6 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.02 11 1 -0.04 0.22 0.03 0.06 -0.02 0.04 -0.13 -0.09 -0.11 12 1 0.03 0.17 0.09 -0.03 0.04 -0.06 0.06 -0.18 0.12 13 1 -0.20 0.04 -0.17 -0.03 -0.10 -0.03 0.08 0.19 0.09 14 1 -0.18 -0.18 -0.23 -0.01 0.08 0.05 0.11 -0.12 -0.03 15 1 0.07 -0.12 -0.05 0.11 -0.01 0.06 -0.19 0.02 -0.12 16 1 0.17 -0.08 0.12 -0.04 0.04 -0.05 0.03 -0.04 0.09 17 6 -0.03 0.02 -0.02 0.00 -0.02 0.01 -0.01 0.04 -0.01 18 6 -0.07 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 19 6 0.01 0.00 0.00 -0.01 0.03 0.00 -0.03 0.02 -0.01 20 16 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 21 6 -0.03 0.06 -0.04 0.01 -0.01 0.01 -0.03 0.04 -0.03 22 1 -0.01 -0.01 0.01 -0.06 -0.21 0.50 -0.02 -0.15 0.38 23 1 0.00 0.00 0.01 -0.01 0.14 -0.37 -0.01 0.13 -0.31 24 1 0.01 0.00 0.02 0.25 0.38 0.30 0.18 0.31 0.20 25 1 -0.02 -0.01 -0.02 -0.21 -0.23 -0.25 -0.09 -0.10 -0.09 26 1 0.04 0.07 -0.11 -0.01 0.00 0.04 0.04 0.02 -0.11 27 8 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 28 6 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 29 1 0.04 -0.03 0.02 -0.03 -0.02 0.06 0.08 0.01 -0.08 30 1 -0.08 0.23 -0.03 0.01 -0.06 0.01 0.00 0.16 -0.04 31 1 0.17 -0.11 0.00 -0.02 0.01 -0.01 0.07 -0.02 -0.01 32 6 -0.06 -0.03 0.06 0.01 0.00 -0.01 -0.04 -0.01 0.04 33 6 0.04 0.03 -0.10 0.00 0.00 0.01 0.01 0.02 -0.04 34 1 -0.28 0.01 0.06 0.03 0.00 -0.01 -0.11 -0.01 0.04 35 1 0.03 -0.03 0.07 0.01 0.03 -0.02 -0.01 -0.07 0.08 36 6 -0.02 -0.01 0.07 0.00 0.00 -0.01 -0.01 -0.01 0.02 37 1 -0.04 -0.12 0.05 0.01 0.01 0.01 -0.04 -0.05 -0.03 38 1 0.12 0.06 0.12 -0.01 -0.01 -0.02 0.06 0.03 0.09 39 6 0.02 -0.05 -0.01 0.00 0.00 0.00 0.01 -0.02 0.00 40 1 -0.01 0.12 -0.13 -0.01 -0.03 0.02 0.04 0.11 -0.07 41 1 -0.03 -0.06 0.14 0.00 0.01 -0.01 -0.02 -0.04 0.06 42 6 -0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 43 1 -0.05 0.02 -0.01 0.01 0.00 0.00 -0.10 0.01 0.01 44 1 0.25 -0.05 -0.02 0.00 0.00 0.00 0.07 0.01 0.00 45 1 -0.05 0.09 -0.07 0.01 -0.01 -0.01 -0.01 0.01 0.01 46 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.01 -0.02 0.01 47 1 0.01 -0.01 0.09 0.00 0.00 -0.02 0.00 -0.02 0.08 48 1 0.00 -0.01 0.10 0.00 0.00 -0.02 -0.01 0.01 0.04 49 1 -0.02 0.04 -0.04 0.00 -0.01 0.01 -0.02 0.02 -0.02 50 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.01 -0.02 0.01 51 1 -0.06 0.06 -0.04 0.00 0.00 0.01 -0.01 0.01 -0.03 52 1 0.04 0.03 -0.04 0.00 -0.01 0.01 0.00 0.02 -0.02 53 1 0.14 -0.06 -0.01 -0.02 0.01 0.00 0.07 -0.05 -0.01 76 77 78 A A A Frequencies -- 1144.0542 1161.8660 1174.7990 Red. masses -- 1.8979 1.8320 1.5191 Frc consts -- 1.4635 1.4571 1.2353 IR Inten -- 9.5934 4.2798 0.6508 Dip. str. -- 33.4528 14.6951 2.2098 Rot. str. -- -46.8627 14.9092 10.3237 E-M angle -- 139.2639 11.7759 38.9082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.01 -0.01 -0.01 0.04 -0.03 0.04 0.00 2 6 -0.06 0.07 -0.04 0.02 0.02 -0.04 0.02 0.00 -0.01 3 6 0.01 -0.06 0.05 -0.03 -0.01 0.04 0.00 0.00 -0.01 4 6 0.00 0.08 -0.04 0.04 0.02 -0.03 0.01 0.00 0.01 5 6 0.00 -0.08 0.02 -0.03 0.01 0.04 -0.02 0.02 0.01 6 6 0.09 0.13 0.00 0.01 0.01 -0.12 0.07 -0.06 -0.05 7 1 0.11 -0.02 0.02 -0.06 -0.23 0.02 -0.10 -0.05 -0.01 8 6 0.00 0.03 -0.02 0.03 0.02 -0.07 0.00 -0.01 0.02 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 10 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.07 0.03 -0.07 11 1 0.07 -0.23 0.03 0.09 -0.06 0.05 -0.01 0.06 0.00 12 1 0.00 -0.15 -0.05 -0.04 -0.02 -0.10 0.00 -0.05 0.00 13 1 -0.02 -0.12 0.01 0.01 -0.13 0.00 0.05 0.02 0.04 14 1 0.06 0.22 0.16 0.01 0.11 0.09 -0.01 -0.02 -0.01 15 1 0.25 0.01 0.12 0.05 0.01 0.06 -0.11 0.05 0.01 16 1 -0.17 0.09 -0.19 -0.09 0.07 -0.05 -0.07 0.05 0.03 17 6 -0.05 -0.07 -0.03 0.01 0.01 0.05 -0.03 0.03 0.02 18 6 -0.05 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.02 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.07 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 6 -0.05 0.01 -0.04 0.00 0.13 -0.01 -0.04 -0.01 -0.01 22 1 0.03 0.05 -0.09 0.01 0.03 -0.05 -0.11 -0.04 -0.09 23 1 -0.01 -0.01 0.02 0.00 0.01 -0.02 -0.02 -0.19 0.46 24 1 -0.06 -0.07 -0.07 -0.03 -0.04 -0.04 0.08 -0.02 0.16 25 1 0.05 0.06 0.06 0.02 0.03 0.02 -0.27 -0.34 -0.31 26 1 0.05 0.19 -0.06 -0.04 -0.13 0.07 0.04 -0.01 -0.11 27 8 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 -0.01 0.01 28 6 0.02 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.02 29 1 -0.04 -0.18 0.35 0.01 0.04 -0.08 0.09 -0.02 -0.05 30 1 -0.03 0.05 -0.02 0.31 -0.04 -0.08 0.05 -0.09 0.01 31 1 0.09 -0.05 -0.01 -0.09 0.04 0.07 -0.03 0.03 0.00 32 6 0.00 -0.01 0.01 -0.06 0.00 0.06 0.01 0.01 -0.01 33 6 0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.02 0.02 34 1 -0.01 0.02 0.02 0.05 -0.10 0.03 0.05 -0.03 -0.02 35 1 0.14 0.11 0.02 -0.08 -0.11 0.06 -0.02 -0.12 0.16 36 6 0.00 -0.01 0.02 0.01 0.00 -0.02 0.01 -0.01 -0.01 37 1 -0.04 -0.04 -0.05 -0.08 -0.06 -0.16 -0.06 -0.02 -0.13 38 1 0.06 0.03 0.09 0.03 0.03 0.11 0.10 0.06 0.22 39 6 0.01 -0.01 -0.02 0.02 -0.02 0.03 0.01 0.00 -0.02 40 1 0.00 0.05 -0.05 0.14 0.28 -0.10 0.01 0.05 -0.06 41 1 -0.04 -0.07 0.05 -0.03 -0.09 0.10 -0.09 -0.16 0.08 42 6 -0.01 0.01 0.02 -0.02 -0.01 -0.04 0.00 0.00 0.04 43 1 -0.31 0.09 0.02 0.26 -0.06 -0.03 -0.09 -0.02 0.02 44 1 0.24 -0.01 -0.01 -0.05 0.01 -0.01 0.21 0.00 -0.01 45 1 0.05 -0.10 -0.22 -0.10 0.13 0.37 -0.05 0.08 -0.18 46 6 0.03 0.00 0.02 -0.01 -0.06 0.00 0.02 0.00 0.00 47 1 -0.04 -0.07 0.09 0.05 0.03 0.17 -0.03 -0.05 0.06 48 1 -0.02 0.05 -0.09 -0.02 0.02 0.18 -0.02 0.04 -0.07 49 1 -0.07 -0.02 0.04 0.00 0.10 -0.14 -0.05 0.00 0.01 50 6 0.02 0.00 0.01 -0.01 -0.06 0.00 0.02 0.01 0.00 51 1 0.06 -0.06 -0.03 -0.11 0.12 0.01 0.06 -0.06 0.00 52 1 -0.05 0.01 0.00 0.16 -0.02 -0.04 -0.02 -0.01 0.02 53 1 0.00 -0.04 -0.02 0.15 0.01 0.02 -0.03 -0.01 -0.01 79 80 81 A A A Frequencies -- 1176.0509 1183.7356 1195.7716 Red. masses -- 1.6776 2.0149 2.4127 Frc consts -- 1.3671 1.6635 2.0326 IR Inten -- 1.8470 8.9652 29.7846 Dip. str. -- 6.2652 30.2142 99.3690 Rot. str. -- 25.6713 4.3944 -5.6439 E-M angle -- 20.0622 77.0729 94.6888 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.00 0.02 -0.01 0.05 0.02 -0.02 0.06 2 6 -0.02 0.06 0.00 -0.02 0.02 -0.03 0.03 0.02 -0.03 3 6 0.01 -0.01 0.01 0.00 -0.02 0.01 -0.04 0.00 0.03 4 6 -0.01 0.01 -0.01 0.02 0.02 0.00 0.04 -0.01 -0.02 5 6 0.02 -0.03 -0.02 -0.03 0.01 0.02 -0.03 0.03 0.02 6 6 -0.09 0.07 0.07 0.11 -0.03 -0.10 -0.11 0.00 -0.10 7 1 0.17 0.02 0.01 -0.12 0.07 0.05 -0.06 -0.19 0.04 8 6 0.00 0.02 -0.02 0.02 0.01 -0.05 0.00 0.01 -0.08 9 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.06 0.03 -0.07 -0.01 0.00 -0.01 0.00 0.00 0.00 11 1 0.01 -0.12 0.00 0.02 0.00 0.02 0.08 -0.08 0.04 12 1 0.01 -0.03 0.00 0.00 -0.09 -0.03 -0.05 0.12 -0.08 13 1 -0.05 -0.03 -0.04 0.05 -0.02 0.04 -0.11 -0.14 -0.10 14 1 0.02 0.01 0.01 0.01 0.06 0.05 0.02 0.04 0.05 15 1 0.11 -0.06 -0.02 -0.01 0.03 0.03 0.04 -0.04 -0.01 16 1 0.10 -0.07 -0.04 -0.17 0.11 -0.01 0.13 -0.06 -0.01 17 6 0.05 -0.04 -0.03 -0.05 0.03 0.03 0.07 0.00 0.05 18 6 0.01 -0.02 -0.01 -0.10 -0.01 -0.02 0.11 0.03 0.05 19 6 0.07 0.00 0.06 0.02 0.00 0.01 0.00 0.00 0.00 20 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 0.04 0.00 0.11 -0.08 0.02 -0.04 -0.10 -0.10 22 1 -0.09 -0.04 -0.07 -0.01 0.01 -0.05 0.00 0.01 -0.03 23 1 -0.02 -0.18 0.43 -0.01 -0.03 0.07 0.00 0.00 -0.01 24 1 0.07 -0.01 0.14 0.00 -0.03 0.01 -0.02 -0.02 -0.01 25 1 -0.24 -0.30 -0.27 -0.05 -0.06 -0.06 0.00 -0.01 -0.01 26 1 -0.05 0.03 0.14 0.05 -0.01 -0.14 -0.10 -0.19 0.20 27 8 0.00 0.01 -0.02 0.02 0.00 0.01 -0.02 -0.01 0.00 28 6 0.01 0.00 0.02 0.01 0.00 0.03 -0.01 -0.02 -0.04 29 1 -0.12 0.03 0.06 0.12 -0.06 -0.01 -0.06 0.14 -0.18 30 1 -0.02 0.07 -0.02 -0.02 0.14 -0.03 0.14 0.11 -0.07 31 1 0.04 -0.02 -0.01 0.12 -0.10 0.01 -0.09 -0.01 0.08 32 6 -0.01 -0.01 0.02 -0.03 -0.02 0.04 -0.02 -0.01 0.06 33 6 0.00 -0.02 -0.02 0.03 0.00 -0.06 0.05 0.05 -0.06 34 1 -0.02 0.02 0.02 -0.20 0.08 0.06 -0.06 0.02 0.07 35 1 0.03 0.18 -0.22 -0.02 -0.19 0.25 -0.13 -0.02 -0.12 36 6 0.00 0.01 0.01 -0.01 0.01 0.04 -0.05 0.00 0.05 37 1 0.05 0.01 0.10 0.14 0.06 0.29 -0.04 -0.11 0.07 38 1 -0.10 -0.06 -0.21 -0.14 -0.09 -0.28 0.07 0.05 0.02 39 6 -0.01 0.00 0.03 -0.03 0.01 0.01 0.02 -0.01 -0.04 40 1 0.02 0.00 0.04 -0.07 -0.21 0.13 -0.12 -0.10 -0.05 41 1 0.09 0.16 -0.06 0.10 0.21 -0.13 0.05 0.12 0.04 42 6 0.00 0.00 -0.04 0.03 0.02 -0.04 0.00 0.03 0.08 43 1 0.06 0.02 -0.02 0.20 0.03 -0.05 -0.32 -0.03 0.08 44 1 -0.24 0.01 0.01 -0.03 -0.07 -0.01 -0.08 0.12 0.04 45 1 0.05 -0.09 0.23 0.05 -0.01 0.04 0.06 -0.08 -0.16 46 6 -0.01 -0.01 0.00 -0.06 0.04 0.00 0.01 0.05 0.04 47 1 0.02 0.03 0.00 0.04 0.11 -0.28 -0.07 -0.07 -0.12 48 1 0.01 -0.02 0.08 0.07 -0.14 0.08 0.04 -0.07 -0.12 49 1 0.03 0.01 -0.02 0.12 -0.06 0.07 0.00 -0.15 0.22 50 6 -0.01 -0.02 0.00 -0.04 0.02 0.02 0.02 0.04 0.05 51 1 -0.06 0.06 0.00 -0.07 0.06 -0.03 0.08 -0.10 -0.12 52 1 0.05 0.01 -0.02 -0.08 0.08 -0.03 -0.23 0.13 -0.01 53 1 0.06 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.16 -0.07 82 83 84 A A A Frequencies -- 1200.9077 1222.0591 1232.4958 Red. masses -- 1.6856 1.5944 1.3648 Frc consts -- 1.4323 1.4029 1.2215 IR Inten -- 7.8414 4.1573 1.3296 Dip. str. -- 26.0489 13.5714 4.3038 Rot. str. -- 0.4104 -9.7328 8.6649 E-M angle -- 89.3491 109.9943 66.2700 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.03 -0.03 0.05 -0.02 0.00 -0.04 2 6 -0.01 0.02 0.00 0.00 0.02 -0.02 -0.01 -0.01 0.02 3 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.01 0.01 -0.02 4 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.02 0.01 6 6 -0.04 0.04 0.04 -0.03 0.00 -0.04 0.00 0.02 0.03 7 1 0.10 -0.01 0.00 -0.03 0.10 0.05 0.02 -0.19 -0.05 8 6 0.02 0.02 -0.02 0.00 0.01 -0.02 0.01 0.01 -0.03 9 16 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 1 0.00 -0.06 0.00 0.04 -0.09 0.02 -0.03 0.12 -0.01 12 1 0.00 -0.01 0.01 -0.02 0.05 -0.04 0.02 -0.09 0.02 13 1 -0.02 -0.01 -0.01 -0.10 -0.08 -0.07 0.14 0.07 0.10 14 1 0.03 0.01 0.02 0.08 0.05 0.07 -0.12 -0.05 -0.09 15 1 0.07 -0.04 -0.02 0.08 -0.06 -0.03 -0.08 0.07 0.05 16 1 0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 17 6 0.01 -0.02 -0.02 0.02 0.01 0.02 0.00 -0.01 -0.02 18 6 0.02 -0.04 -0.01 0.03 -0.02 0.00 0.02 0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.13 -0.12 0.03 0.01 0.04 0.14 0.06 0.03 0.05 22 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.02 24 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 0.02 0.02 25 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.02 26 1 -0.02 0.02 0.05 -0.02 -0.06 0.05 0.00 0.04 0.01 27 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 0.04 0.01 -0.03 0.02 -0.01 -0.01 0.01 0.00 29 1 -0.05 0.00 0.04 -0.01 0.04 -0.06 -0.03 -0.02 0.06 30 1 0.08 -0.02 -0.03 -0.27 0.24 0.02 0.49 -0.24 -0.08 31 1 0.05 -0.02 -0.01 0.20 -0.13 -0.04 -0.33 0.20 0.08 32 6 -0.05 -0.01 0.00 0.00 -0.01 -0.01 -0.04 0.00 0.07 33 6 -0.03 0.04 0.03 0.00 0.02 -0.01 0.04 0.02 -0.05 34 1 -0.07 -0.01 0.00 -0.16 -0.01 -0.02 0.04 -0.06 0.05 35 1 0.02 0.08 -0.09 -0.05 -0.03 -0.01 0.03 0.06 -0.05 36 6 0.02 -0.02 -0.03 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 37 1 -0.08 -0.02 -0.21 0.04 0.03 0.08 0.13 0.06 0.26 38 1 0.18 0.10 0.39 0.17 0.10 0.23 0.01 0.00 0.00 39 6 0.02 -0.01 -0.02 0.01 0.02 -0.03 -0.02 0.01 -0.01 40 1 0.02 0.09 -0.08 -0.13 -0.21 0.04 -0.01 -0.06 0.04 41 1 -0.15 -0.29 0.15 0.02 0.05 -0.04 0.00 0.02 -0.06 42 6 -0.02 0.00 0.00 0.00 -0.05 0.06 0.00 -0.03 0.03 43 1 0.25 -0.03 -0.01 0.19 -0.09 0.02 -0.15 0.03 0.02 44 1 0.14 -0.05 -0.03 -0.09 0.03 -0.01 0.09 -0.01 0.00 45 1 -0.25 0.41 0.02 0.03 -0.09 -0.44 0.02 -0.07 -0.41 46 6 -0.06 0.05 0.00 0.01 -0.04 -0.06 -0.02 -0.02 -0.02 47 1 0.03 0.10 -0.31 0.05 0.05 0.11 0.04 0.07 -0.01 48 1 0.07 -0.14 0.02 -0.04 0.09 0.04 0.01 -0.02 0.10 49 1 0.13 -0.05 0.07 -0.02 0.14 -0.22 0.05 0.05 -0.09 50 6 -0.03 0.03 0.01 0.00 -0.01 -0.06 -0.02 -0.01 -0.02 51 1 -0.04 0.03 -0.01 0.03 0.00 0.14 -0.06 0.06 0.04 52 1 -0.10 0.05 0.00 0.15 -0.16 0.06 0.07 -0.03 -0.01 53 1 -0.05 0.02 -0.01 -0.12 0.17 0.07 0.00 0.07 0.03 85 86 87 A A A Frequencies -- 1245.5258 1254.0058 1262.7302 Red. masses -- 1.2273 1.3712 1.4021 Frc consts -- 1.1218 1.2704 1.3172 IR Inten -- 17.1435 6.2406 2.0630 Dip. str. -- 54.9105 19.8535 6.5177 Rot. str. -- -18.5848 -12.6545 -18.9826 E-M angle -- 114.9847 123.1733 113.4238 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.04 0.01 -0.04 0.02 -0.01 0.00 2 6 -0.03 0.00 0.02 0.02 -0.01 0.00 -0.03 0.00 0.01 3 6 0.03 0.00 -0.03 -0.01 0.01 0.03 0.02 0.01 0.01 4 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.02 0.00 -0.03 5 6 0.01 -0.04 0.03 0.02 0.04 -0.05 0.02 -0.01 0.01 6 6 0.01 0.04 -0.01 0.02 -0.07 0.08 -0.03 0.00 0.01 7 1 -0.09 -0.04 -0.01 0.24 0.04 -0.02 0.00 0.05 0.00 8 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 16 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 0.01 0.00 0.00 0.00 11 1 -0.04 0.21 0.00 0.04 -0.25 0.00 0.00 0.06 0.01 12 1 0.03 -0.18 0.02 -0.02 0.01 -0.02 0.02 -0.22 -0.02 13 1 0.26 0.10 0.18 -0.23 -0.08 -0.15 0.10 0.01 0.07 14 1 -0.23 -0.06 -0.15 0.36 0.12 0.23 0.04 0.05 0.04 15 1 -0.09 0.10 0.10 0.17 -0.16 -0.14 0.09 -0.06 -0.01 16 1 -0.04 0.02 -0.04 -0.17 0.10 0.11 -0.18 0.11 0.03 17 6 0.00 -0.02 0.00 -0.02 0.03 -0.02 0.01 0.00 0.00 18 6 -0.04 -0.02 -0.02 -0.03 0.00 -0.01 0.01 -0.03 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 -0.01 -0.02 -0.01 0.01 -0.04 -0.09 -0.01 -0.04 22 1 0.00 -0.01 0.02 0.00 0.02 -0.03 0.00 0.00 0.00 23 1 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 0.00 24 1 0.02 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 25 1 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 26 1 0.00 0.02 0.03 0.05 0.04 -0.12 0.00 -0.01 0.01 27 8 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 28 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.05 0.03 -0.01 29 1 -0.04 -0.02 0.06 0.07 -0.01 -0.05 -0.01 0.02 -0.02 30 1 -0.01 0.02 0.00 0.25 -0.20 -0.03 -0.05 0.07 0.01 31 1 -0.11 0.07 0.02 -0.10 0.07 0.03 -0.14 0.09 0.01 32 6 0.00 0.01 0.00 -0.01 0.00 0.02 0.03 0.01 0.01 33 6 0.00 0.02 0.01 0.01 0.01 -0.01 0.03 0.00 -0.03 34 1 -0.03 -0.03 -0.01 0.09 -0.03 0.02 -0.01 0.00 0.01 35 1 0.01 0.02 -0.02 0.02 -0.02 0.06 -0.01 0.01 -0.03 36 6 -0.04 0.01 0.00 -0.04 0.00 0.00 0.01 -0.03 0.01 37 1 -0.15 -0.17 -0.18 -0.05 -0.10 -0.01 0.17 0.15 0.27 38 1 0.20 0.15 0.25 0.13 0.10 0.17 -0.14 -0.12 -0.22 39 6 0.05 -0.01 -0.01 0.03 0.00 -0.01 -0.03 0.04 -0.02 40 1 -0.21 -0.27 0.02 -0.16 -0.24 0.06 0.11 0.12 0.00 41 1 0.15 0.24 0.01 0.11 0.18 -0.03 -0.18 -0.27 0.03 42 6 0.01 0.01 0.01 0.02 -0.01 0.01 0.04 0.00 0.08 43 1 0.32 -0.09 -0.02 0.21 -0.06 -0.01 0.56 -0.18 -0.01 44 1 -0.24 0.04 0.01 -0.10 0.00 0.00 0.01 0.00 -0.02 45 1 0.08 -0.12 0.15 0.06 -0.08 0.02 -0.08 0.22 -0.09 46 6 0.01 0.01 0.00 0.00 0.00 0.01 0.03 0.00 0.01 47 1 -0.02 -0.03 0.02 -0.01 -0.01 0.03 -0.05 -0.08 0.06 48 1 0.00 0.01 -0.04 0.00 -0.01 0.01 -0.01 0.03 -0.06 49 1 -0.03 -0.02 0.03 0.00 -0.02 0.03 -0.07 -0.02 0.04 50 6 0.01 0.01 0.01 0.00 0.00 0.02 0.02 0.01 0.01 51 1 0.04 -0.04 -0.02 0.00 0.00 -0.04 0.07 -0.07 -0.04 52 1 -0.04 0.01 0.01 -0.02 0.03 -0.01 -0.06 0.01 0.02 53 1 -0.01 -0.04 -0.02 0.04 -0.04 -0.01 -0.01 -0.07 -0.03 88 89 90 A A A Frequencies -- 1272.2691 1279.2707 1284.7035 Red. masses -- 1.4089 1.2972 1.8682 Frc consts -- 1.3437 1.2508 1.8167 IR Inten -- 5.8938 7.6216 7.2656 Dip. str. -- 18.4809 23.7678 22.5618 Rot. str. -- -1.3280 49.1679 1.8537 E-M angle -- 106.9168 51.9797 84.2723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.00 0.01 0.01 -0.03 -0.01 -0.01 2 6 0.06 -0.01 -0.01 -0.02 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 -0.03 -0.03 0.01 0.00 0.01 -0.01 -0.01 0.00 4 6 0.02 0.00 0.06 0.00 0.00 -0.03 0.01 0.00 0.02 5 6 -0.05 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.02 6 6 0.06 0.06 -0.01 -0.02 -0.02 -0.02 0.03 0.01 0.02 7 1 0.12 -0.13 0.01 0.15 0.02 0.01 0.06 -0.05 -0.01 8 6 -0.05 0.04 0.00 -0.02 0.01 0.00 0.01 0.01 -0.03 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 -0.02 0.01 0.06 -0.08 0.00 0.01 -0.01 11 1 -0.02 -0.14 -0.04 0.02 0.12 0.03 0.01 -0.09 -0.01 12 1 -0.02 0.50 0.08 0.00 -0.14 -0.02 -0.01 0.17 0.02 13 1 -0.10 0.03 -0.06 0.02 -0.03 0.01 -0.10 -0.02 -0.07 14 1 -0.15 -0.12 -0.14 0.05 0.06 0.05 0.03 -0.02 0.00 15 1 -0.15 0.12 0.05 0.07 -0.06 -0.02 -0.05 0.03 -0.01 16 1 0.31 -0.20 -0.11 -0.10 0.07 0.01 0.10 -0.06 -0.02 17 6 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 18 6 -0.02 -0.03 -0.02 0.01 0.01 0.01 -0.03 -0.01 -0.01 19 6 -0.01 -0.02 -0.01 -0.06 -0.08 -0.04 -0.01 -0.01 -0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.02 -0.05 0.01 0.00 0.00 -0.07 -0.09 0.15 22 1 -0.01 -0.04 0.07 -0.03 -0.17 0.33 -0.01 -0.02 0.04 23 1 0.00 -0.03 0.10 0.00 -0.16 0.48 0.00 -0.02 0.07 24 1 0.04 0.05 0.03 0.22 0.29 0.21 0.04 0.05 0.04 25 1 0.04 0.06 0.06 0.25 0.33 0.33 0.04 0.05 0.05 26 1 0.00 0.04 0.01 0.00 -0.03 0.00 0.01 0.04 -0.02 27 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 28 6 -0.03 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 29 1 0.00 -0.05 0.09 0.01 0.02 -0.04 0.02 -0.03 0.03 30 1 0.12 -0.11 -0.02 0.01 -0.01 0.00 0.21 -0.11 -0.05 31 1 0.27 -0.21 0.00 0.12 -0.09 -0.01 -0.12 0.07 0.05 32 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 33 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.05 0.02 -0.04 34 1 0.13 0.01 0.01 0.03 0.01 0.00 -0.17 0.02 0.02 35 1 0.05 0.01 0.03 -0.03 -0.02 0.00 0.03 0.00 0.03 36 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.06 0.04 0.09 37 1 0.08 0.05 0.17 0.00 0.00 0.00 -0.22 -0.17 -0.38 38 1 0.03 0.01 0.03 0.01 0.01 0.01 -0.19 -0.12 -0.27 39 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.03 40 1 -0.03 -0.09 0.05 0.00 0.01 0.00 0.12 0.28 -0.18 41 1 -0.03 -0.04 0.00 0.01 0.01 0.00 0.01 0.05 0.04 42 6 0.02 -0.02 0.03 0.00 0.00 0.00 -0.01 0.08 0.01 43 1 0.32 -0.08 -0.02 -0.08 0.02 0.01 0.21 -0.08 -0.01 44 1 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.15 0.03 0.01 45 1 -0.02 0.06 -0.04 0.00 -0.01 -0.01 0.10 -0.12 0.01 46 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.03 0.02 -0.04 47 1 -0.01 -0.02 0.03 0.00 0.01 0.00 -0.03 -0.03 -0.05 48 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.08 -0.15 49 1 -0.01 -0.02 0.03 0.01 0.00 0.00 -0.07 0.05 -0.06 50 6 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.03 -0.05 51 1 0.00 -0.01 -0.05 -0.01 0.01 0.00 0.10 -0.07 0.12 52 1 -0.02 0.04 -0.02 0.01 0.00 0.00 -0.02 -0.13 0.09 53 1 0.05 -0.05 -0.02 0.01 0.00 0.00 -0.19 0.09 0.01 91 92 93 A A A Frequencies -- 1298.1582 1309.1118 1311.1468 Red. masses -- 1.3028 1.3560 1.2357 Frc consts -- 1.2935 1.3692 1.2516 IR Inten -- 4.2645 25.0254 5.9969 Dip. str. -- 13.1052 76.2625 18.2465 Rot. str. -- 35.2424 29.5182 22.6054 E-M angle -- 12.8754 74.6392 21.8021 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.01 0.00 0.01 -0.03 -0.03 0.01 2 6 -0.01 -0.01 0.03 0.02 0.01 -0.01 0.04 0.02 -0.03 3 6 0.03 0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.02 -0.02 4 6 -0.04 0.01 -0.02 -0.02 0.02 0.01 -0.02 0.03 0.02 5 6 0.03 -0.01 0.03 0.01 -0.02 0.01 0.02 -0.02 0.01 6 6 -0.04 -0.04 -0.02 -0.03 -0.01 0.00 0.00 -0.03 0.00 7 1 0.35 -0.10 0.01 0.04 -0.02 0.00 -0.03 0.13 0.02 8 6 -0.09 0.05 0.00 0.03 -0.01 -0.01 0.05 -0.03 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 11 1 -0.05 -0.11 -0.06 -0.04 -0.23 -0.06 -0.05 -0.37 -0.09 12 1 0.04 0.00 0.06 0.01 0.25 0.05 0.01 0.45 0.07 13 1 0.29 0.15 0.21 0.13 0.10 0.11 0.13 0.13 0.12 14 1 -0.12 -0.01 -0.06 -0.14 -0.03 -0.09 -0.20 -0.05 -0.13 15 1 0.13 -0.07 0.01 0.12 -0.05 0.01 0.17 -0.06 0.02 16 1 -0.29 0.17 0.05 -0.21 0.12 0.02 -0.28 0.15 0.02 17 6 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.01 0.00 18 6 0.00 0.01 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 19 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.02 0.01 0.04 -0.02 0.00 -0.02 0.01 22 1 0.01 0.04 -0.09 0.00 -0.02 0.04 0.00 -0.02 0.05 23 1 0.00 0.04 -0.11 -0.01 -0.01 0.03 0.00 -0.03 0.07 24 1 -0.05 -0.06 -0.06 0.00 0.00 0.00 0.02 0.03 0.03 25 1 -0.07 -0.07 -0.08 0.02 0.01 0.02 0.04 0.03 0.04 26 1 -0.01 -0.05 0.01 -0.02 -0.04 0.02 0.01 -0.01 -0.02 27 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 28 6 0.01 -0.01 0.00 -0.05 0.03 0.00 0.03 -0.02 0.00 29 1 0.00 0.03 -0.05 0.00 0.01 -0.02 0.01 0.01 -0.03 30 1 0.17 -0.14 -0.03 -0.06 0.05 0.00 -0.11 0.12 0.02 31 1 0.45 -0.36 0.01 -0.07 0.06 0.00 -0.26 0.21 -0.01 32 6 0.00 -0.02 0.00 -0.02 0.01 -0.01 0.01 0.01 0.01 33 6 0.00 0.01 -0.02 -0.01 -0.03 0.02 0.00 0.01 0.00 34 1 0.16 0.03 0.02 -0.12 0.02 -0.01 -0.06 -0.02 0.00 35 1 -0.04 -0.03 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.02 36 6 0.00 0.00 0.00 0.03 0.04 0.08 -0.02 -0.02 -0.05 37 1 0.00 -0.01 0.00 -0.22 -0.16 -0.34 0.13 0.10 0.19 38 1 0.00 0.00 0.00 -0.15 -0.08 -0.22 0.08 0.05 0.12 39 6 -0.01 -0.02 0.00 -0.02 0.02 -0.02 0.01 0.00 0.01 40 1 0.06 0.12 -0.06 -0.14 -0.25 0.08 0.05 0.09 -0.02 41 1 0.01 0.03 0.01 0.08 0.17 -0.15 -0.07 -0.14 0.09 42 6 -0.01 0.02 0.01 0.06 -0.07 0.00 -0.04 0.03 -0.01 43 1 -0.03 -0.01 0.01 -0.01 0.01 0.01 -0.06 0.01 0.00 44 1 -0.09 0.03 0.02 0.37 -0.11 -0.05 -0.20 0.06 0.03 45 1 0.03 -0.06 -0.04 -0.12 0.26 -0.11 0.05 -0.14 0.08 46 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 47 1 0.00 0.00 -0.01 0.01 0.01 0.04 -0.01 0.00 -0.01 48 1 -0.01 0.01 -0.03 0.00 -0.01 0.06 0.00 0.00 -0.02 49 1 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.01 50 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 51 1 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.00 0.00 0.01 52 1 0.00 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 53 1 -0.02 0.01 0.00 0.04 -0.01 0.00 -0.02 0.01 0.00 94 95 96 A A A Frequencies -- 1323.3120 1330.5137 1346.8573 Red. masses -- 1.2065 1.4030 1.7824 Frc consts -- 1.2448 1.4633 1.9051 IR Inten -- 25.9986 1.3934 0.5338 Dip. str. -- 78.3783 4.1780 1.5812 Rot. str. -- 24.1455 16.7116 -2.8610 E-M angle -- 74.5096 27.1787 106.1147 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 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 7 1 -0.01 0.01 0.00 0.04 0.01 0.00 0.08 -0.12 0.00 8 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.01 -0.02 9 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.04 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.06 -0.01 12 1 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 13 1 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 0.01 14 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 19 6 -0.01 0.06 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.11 -0.04 0.10 22 1 0.05 -0.22 0.66 0.00 0.00 0.01 0.00 -0.01 0.02 23 1 -0.15 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 24 1 -0.35 -0.36 -0.43 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 25 1 0.06 -0.14 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.02 0.02 27 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 28 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.02 29 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 30 1 0.01 -0.03 -0.01 0.07 -0.06 -0.02 0.12 -0.01 -0.03 31 1 -0.01 0.00 0.02 0.06 -0.05 0.01 0.00 -0.04 0.02 32 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.03 33 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.06 0.04 -0.05 34 1 0.02 0.00 0.00 -0.16 0.01 -0.01 -0.15 -0.03 0.01 35 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.03 -0.01 0.06 -0.03 -0.02 -0.01 37 1 0.00 0.00 0.01 -0.10 -0.08 -0.15 0.10 0.05 0.22 38 1 0.00 0.00 0.01 -0.16 -0.12 -0.18 0.07 0.04 0.09 39 6 0.00 -0.01 0.00 0.07 0.12 -0.05 0.03 0.06 0.01 40 1 0.01 0.02 -0.01 -0.19 -0.34 0.10 -0.15 -0.30 0.15 41 1 0.01 0.02 0.00 -0.31 -0.57 0.21 -0.06 -0.16 0.03 42 6 0.00 0.00 0.00 -0.06 0.01 0.01 0.02 -0.05 -0.14 43 1 0.01 0.00 0.00 -0.02 -0.03 0.02 -0.21 0.09 0.00 44 1 -0.01 0.00 0.00 -0.16 0.04 0.01 0.27 -0.12 -0.04 45 1 0.01 -0.01 -0.01 0.12 -0.34 0.05 -0.13 0.22 0.56 46 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.04 0.01 -0.03 47 1 0.00 0.00 0.00 0.02 0.03 0.01 -0.05 -0.07 0.02 48 1 0.00 0.00 0.00 0.01 -0.02 0.07 -0.02 0.08 -0.04 49 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.14 0.02 -0.02 50 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.04 0.01 -0.03 51 1 0.00 0.00 0.00 -0.04 0.03 -0.01 0.04 0.01 0.10 52 1 0.00 0.00 0.00 0.05 0.02 -0.03 -0.11 -0.09 0.07 53 1 0.00 0.00 0.00 0.05 0.01 0.01 -0.15 0.04 0.01 97 98 99 A A A Frequencies -- 1355.6336 1368.3596 1378.7157 Red. masses -- 1.2922 1.3034 1.3741 Frc consts -- 1.3991 1.4379 1.5389 IR Inten -- 0.8117 0.3720 21.7227 Dip. str. -- 2.3888 1.0846 62.8560 Rot. str. -- -15.0575 5.3831 2.3674 E-M angle -- 143.8956 17.8988 87.2009 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.02 -0.03 -0.05 -0.02 -0.06 0.00 0.00 2 6 0.00 0.02 0.01 0.00 -0.01 0.03 0.00 0.00 0.02 3 6 -0.01 -0.11 -0.01 -0.02 0.04 -0.01 0.01 0.00 -0.01 4 6 0.02 0.04 -0.04 0.10 0.03 0.05 -0.04 -0.03 -0.04 5 6 -0.06 0.02 0.02 -0.02 -0.02 0.00 -0.04 0.03 0.02 6 6 0.00 -0.03 0.03 0.00 0.00 -0.06 0.04 0.00 -0.03 7 1 -0.19 0.19 -0.01 0.38 0.59 0.05 0.44 0.02 0.03 8 6 -0.02 0.02 0.02 0.00 0.01 0.02 0.03 -0.01 -0.02 9 16 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 0.01 0.00 0.00 0.00 11 1 0.02 0.57 0.10 0.01 0.01 -0.01 0.03 0.02 0.00 12 1 -0.01 0.32 0.04 -0.03 -0.26 -0.06 0.02 0.02 0.06 13 1 0.05 -0.05 0.02 -0.26 -0.10 -0.21 0.22 0.07 0.15 14 1 -0.09 0.07 -0.01 -0.37 -0.13 -0.25 0.14 0.05 0.11 15 1 0.52 -0.30 -0.07 0.03 -0.01 0.02 0.03 -0.02 0.00 16 1 0.06 -0.02 -0.07 -0.12 0.06 -0.07 0.28 -0.15 -0.03 17 6 -0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.02 18 6 0.00 0.00 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.01 19 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 22 1 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 23 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 24 1 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 25 1 -0.02 -0.03 -0.02 -0.01 -0.01 -0.02 -0.01 -0.02 -0.01 26 1 0.05 0.03 -0.07 0.01 0.00 0.00 0.06 0.04 -0.06 27 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 28 6 0.00 0.00 0.00 0.01 0.00 0.00 0.09 0.00 -0.01 29 1 0.02 0.02 -0.08 0.00 0.02 -0.07 0.02 0.00 -0.07 30 1 0.13 -0.15 -0.01 0.09 -0.13 0.00 -0.08 0.10 0.00 31 1 0.02 -0.01 0.01 -0.06 0.05 0.02 -0.09 0.07 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 35 1 0.00 0.04 -0.02 -0.01 0.01 0.00 0.01 0.04 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 37 1 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.01 -0.03 38 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.05 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 40 1 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.05 -0.03 -0.01 41 1 0.00 0.00 -0.01 0.01 0.01 -0.02 -0.01 -0.02 -0.06 42 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.07 0.03 43 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.17 0.10 -0.02 44 1 0.01 -0.01 -0.01 -0.03 0.02 0.00 -0.43 0.18 0.05 45 1 -0.02 0.04 0.03 -0.04 0.07 -0.01 -0.24 0.39 -0.07 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 47 1 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 0.07 48 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.05 49 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.05 0.04 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 52 1 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 53 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 100 101 102 A A A Frequencies -- 1380.2110 1384.0874 1391.8030 Red. masses -- 1.3748 1.2830 1.3579 Frc consts -- 1.5430 1.4481 1.5498 IR Inten -- 0.6504 3.2428 0.4368 Dip. str. -- 1.8801 9.3468 1.2520 Rot. str. -- -2.7187 10.8577 3.2374 E-M angle -- 107.1088 62.4897 62.1359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 0.05 -0.06 -0.01 0.00 0.05 0.00 2 6 0.00 0.00 0.03 -0.01 0.01 -0.04 0.00 -0.02 -0.01 3 6 0.01 0.00 -0.01 0.02 0.05 0.02 -0.01 0.09 0.00 4 6 -0.03 -0.03 -0.03 -0.04 -0.04 -0.02 0.06 0.00 0.01 5 6 -0.05 0.03 0.02 -0.03 0.04 0.02 -0.09 0.04 0.01 6 6 0.01 0.01 -0.04 0.00 0.01 -0.03 0.02 -0.02 0.07 7 1 0.50 0.12 0.04 -0.40 0.51 0.00 -0.13 -0.40 -0.03 8 6 0.04 -0.02 -0.01 -0.04 0.03 0.04 0.01 -0.01 -0.01 9 16 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 1 0.03 0.04 0.01 -0.05 -0.43 -0.08 0.01 -0.31 -0.06 12 1 0.02 -0.01 0.06 0.01 -0.08 -0.05 -0.01 -0.34 -0.06 13 1 0.22 0.06 0.14 0.27 0.10 0.19 0.04 -0.01 -0.01 14 1 0.08 0.04 0.08 0.11 0.00 0.08 -0.31 -0.12 -0.20 15 1 0.09 -0.06 -0.01 0.00 -0.03 -0.02 0.47 -0.30 -0.09 16 1 0.28 -0.14 -0.05 0.25 -0.12 -0.03 0.19 -0.10 -0.10 17 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.01 -0.01 18 6 0.05 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 23 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 0.01 24 1 -0.01 -0.01 -0.02 0.02 0.02 0.02 0.01 0.01 0.01 25 1 -0.01 -0.02 -0.02 0.02 0.03 0.03 0.01 0.02 0.01 26 1 0.02 -0.01 -0.03 0.01 0.02 0.00 0.04 0.04 -0.07 27 8 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 28 6 -0.09 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.04 0.00 -0.09 -0.01 0.02 -0.04 0.05 -0.02 -0.03 30 1 -0.11 0.12 0.01 0.21 -0.29 -0.01 -0.08 0.10 0.00 31 1 -0.11 0.09 -0.01 0.03 -0.02 0.03 0.02 -0.02 -0.01 32 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 34 1 -0.02 0.01 0.00 -0.04 -0.01 -0.01 0.02 0.00 0.00 35 1 0.01 0.06 -0.03 0.00 0.01 0.00 0.03 0.05 -0.01 36 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.03 0.02 0.04 -0.01 -0.02 -0.01 0.00 0.00 0.00 38 1 0.03 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.05 0.04 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 41 1 0.01 0.02 0.05 0.01 0.02 -0.01 -0.01 -0.01 0.01 42 6 -0.01 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.14 -0.09 0.02 0.00 0.00 0.00 0.01 0.00 0.00 44 1 0.41 -0.16 -0.05 0.02 0.00 0.00 -0.02 0.00 0.00 45 1 0.22 -0.36 0.05 -0.01 0.01 0.00 0.01 -0.01 -0.01 46 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 -0.06 -0.01 -0.01 0.01 0.00 0.00 0.00 48 1 0.00 -0.01 -0.04 0.01 0.00 0.02 0.00 0.00 0.00 49 1 0.00 0.04 -0.03 -0.01 -0.01 0.01 0.01 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 52 1 0.01 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 1403.8471 1423.7064 1427.7035 Red. masses -- 1.3117 1.3071 1.2221 Frc consts -- 1.5231 1.5610 1.4677 IR Inten -- 8.5536 0.4768 10.2237 Dip. str. -- 24.3072 1.3359 28.5678 Rot. str. -- -10.2752 -2.4852 -2.1738 E-M angle -- 105.5373 104.4217 97.4978 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 -0.05 0.13 0.01 0.05 -0.03 -0.01 0.09 0.09 0.00 8 6 0.03 -0.02 0.03 -0.02 0.01 -0.02 0.01 0.00 0.00 9 16 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 1 -0.01 -0.02 0.00 -0.01 0.02 0.00 -0.04 0.04 0.00 12 1 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.05 13 1 0.03 0.01 0.02 0.01 0.01 0.00 0.04 0.04 0.01 14 1 0.02 0.01 0.01 -0.01 0.01 0.01 -0.02 0.02 0.03 15 1 0.01 0.00 0.00 0.03 -0.01 0.00 0.12 -0.04 -0.01 16 1 0.04 -0.02 0.00 0.01 -0.01 0.00 0.09 -0.05 0.01 17 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.03 0.07 -0.10 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.01 -0.01 0.02 -0.04 0.00 -0.01 0.01 22 1 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 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 26 1 -0.02 0.00 0.03 -0.08 -0.05 0.10 -0.33 -0.25 0.35 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 29 1 -0.02 0.00 0.02 -0.01 -0.02 0.11 -0.04 -0.10 0.51 30 1 -0.13 0.07 0.05 0.08 -0.06 -0.03 0.00 0.00 0.00 31 1 -0.01 0.06 -0.07 -0.01 -0.03 0.05 -0.03 0.03 -0.01 32 6 -0.04 0.00 0.03 0.03 0.00 -0.02 0.00 0.00 0.00 33 6 -0.04 0.02 -0.10 0.02 -0.02 0.08 0.00 0.00 -0.01 34 1 0.72 -0.03 0.05 -0.49 0.01 -0.04 0.04 0.01 0.01 35 1 0.00 -0.03 0.02 0.01 -0.10 0.08 0.00 -0.43 0.31 36 6 0.01 0.00 0.04 -0.01 0.00 -0.03 0.00 0.00 0.00 37 1 -0.04 -0.08 -0.03 0.02 0.02 0.02 -0.01 0.01 0.00 38 1 -0.06 -0.04 0.01 0.02 0.02 -0.01 0.01 0.00 -0.01 39 6 0.01 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 40 1 -0.03 -0.10 0.04 0.04 0.04 0.00 -0.02 0.00 -0.01 41 1 -0.04 -0.06 0.04 0.02 0.04 -0.01 0.00 -0.02 -0.01 42 6 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 43 1 -0.03 -0.01 0.02 -0.01 -0.04 0.04 -0.01 0.03 -0.03 44 1 -0.05 -0.01 -0.01 -0.09 -0.01 -0.02 -0.01 0.04 0.02 45 1 -0.03 0.04 0.03 -0.01 0.02 -0.05 -0.01 0.01 0.01 46 6 -0.01 -0.03 0.06 0.01 -0.03 0.07 0.00 0.00 -0.01 47 1 0.11 0.08 -0.20 0.07 0.00 -0.28 0.01 0.02 0.02 48 1 -0.12 0.06 -0.28 -0.08 0.03 -0.27 -0.01 0.02 0.03 49 1 0.08 0.19 -0.19 0.00 0.25 -0.21 -0.01 -0.03 0.03 50 6 0.04 -0.02 0.00 0.06 -0.05 0.00 -0.03 0.02 0.00 51 1 -0.09 0.17 0.02 -0.19 0.32 0.01 0.07 -0.13 -0.02 52 1 -0.19 0.04 -0.04 -0.32 0.13 -0.11 0.14 -0.04 0.04 53 1 -0.17 0.07 0.07 -0.25 0.12 0.14 0.10 -0.05 -0.05 106 107 108 A A A Frequencies -- 1437.1640 1477.2392 1481.1399 Red. masses -- 1.2043 1.0808 1.0832 Frc consts -- 1.4656 1.3896 1.4000 IR Inten -- 6.0252 7.0465 4.2925 Dip. str. -- 16.7251 19.0297 11.5617 Rot. str. -- -0.4636 1.2306 3.3249 E-M angle -- 91.1333 87.3721 76.9319 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.01 0.02 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 8 6 0.01 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 9 16 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 -0.05 -0.02 -0.02 -0.01 0.00 0.00 11 1 -0.01 0.00 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 13 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.02 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 0.02 15 1 0.02 0.00 0.00 0.01 0.01 0.01 -0.01 -0.03 -0.02 16 1 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 -0.03 17 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 6 0.00 0.00 0.00 -0.02 0.03 -0.04 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.18 0.38 0.18 0.02 0.05 0.02 23 1 0.00 0.00 0.00 0.45 -0.07 0.00 0.06 -0.01 0.00 24 1 0.00 0.00 0.00 -0.14 -0.22 0.42 -0.01 -0.02 0.03 25 1 0.00 0.00 0.00 0.34 -0.32 0.08 0.02 -0.02 0.01 26 1 -0.04 -0.05 0.03 0.00 -0.01 -0.01 -0.02 0.08 0.07 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.06 0.01 29 1 0.00 -0.02 0.08 0.00 0.00 0.01 0.01 0.02 -0.09 30 1 -0.03 0.02 0.01 -0.13 -0.14 -0.03 0.01 0.01 0.00 31 1 0.01 0.01 -0.02 -0.02 -0.06 0.17 0.00 0.00 -0.01 32 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 34 1 0.12 0.01 0.01 0.01 -0.01 0.00 -0.06 0.00 0.00 35 1 -0.01 -0.06 0.03 -0.01 0.00 -0.01 0.08 0.04 0.05 36 6 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 37 1 0.00 -0.05 -0.01 -0.02 0.10 -0.03 0.03 -0.12 0.05 38 1 -0.04 -0.01 0.02 0.08 0.03 -0.06 -0.10 -0.03 0.07 39 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 40 1 0.05 0.01 0.01 0.04 -0.02 0.03 -0.12 0.03 -0.07 41 1 -0.01 0.02 0.05 -0.01 0.02 0.04 0.02 -0.07 -0.13 42 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.05 0.04 -0.06 -0.01 -0.01 0.01 0.13 0.38 -0.42 44 1 0.04 0.06 0.04 0.00 -0.02 -0.01 0.19 0.48 0.31 45 1 0.03 -0.05 -0.04 0.00 0.00 0.00 0.01 -0.02 0.01 46 6 0.00 0.03 -0.09 0.00 0.00 0.00 -0.02 -0.01 0.01 47 1 -0.09 -0.03 0.32 -0.01 -0.01 0.00 0.08 0.12 0.09 48 1 0.12 -0.02 0.39 0.01 -0.01 0.01 -0.04 -0.02 -0.19 49 1 -0.06 -0.32 0.28 0.00 0.00 0.00 0.25 -0.01 -0.02 50 6 0.07 -0.05 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 51 1 -0.19 0.36 0.06 0.01 -0.01 0.02 -0.04 0.06 -0.03 52 1 -0.39 0.09 -0.08 -0.01 0.01 -0.01 0.00 -0.09 0.08 53 1 -0.29 0.14 0.14 0.02 0.02 0.01 -0.06 -0.11 -0.06 109 110 111 A A A Frequencies -- 1486.4499 1490.3719 1492.1198 Red. masses -- 1.0873 1.0887 1.0723 Frc consts -- 1.4155 1.4248 1.4067 IR Inten -- 2.8147 5.2291 3.8413 Dip. str. -- 7.5542 13.9971 10.2703 Rot. str. -- -14.8152 -4.0372 7.8559 E-M angle -- 148.3589 110.9302 27.8048 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 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.00 -0.04 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 -0.01 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 0.00 -0.01 0.00 7 1 -0.01 0.00 0.00 0.01 0.01 0.00 -0.05 0.01 0.00 8 6 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.04 0.02 0.02 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 11 1 0.05 0.00 0.01 -0.18 0.01 -0.03 0.52 -0.04 0.07 12 1 0.00 0.00 0.05 -0.01 0.03 -0.17 0.03 -0.07 0.50 13 1 0.00 0.03 -0.01 0.00 -0.07 0.03 -0.03 0.30 -0.15 14 1 -0.02 0.02 0.02 0.05 -0.04 -0.05 -0.19 0.17 0.21 15 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.05 -0.07 -0.04 16 1 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.04 -0.08 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.01 -0.02 0.01 -0.03 0.04 0.00 -0.01 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.15 -0.30 -0.16 0.14 0.29 0.15 0.06 0.12 0.06 23 1 -0.35 0.06 0.01 0.33 -0.06 -0.01 0.14 -0.03 0.00 24 1 -0.03 -0.06 0.13 0.11 0.18 -0.35 0.03 0.05 -0.10 25 1 0.10 -0.09 0.02 -0.27 0.25 -0.06 -0.08 0.07 -0.01 26 1 -0.01 0.03 0.02 -0.02 -0.04 0.00 0.00 0.19 0.10 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 29 1 0.00 0.01 -0.02 0.06 -0.03 -0.01 -0.17 0.10 -0.06 30 1 -0.15 -0.18 -0.03 0.07 0.06 0.01 0.03 0.02 0.01 31 1 -0.04 -0.07 0.22 0.01 0.03 -0.07 0.01 0.01 -0.03 32 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.03 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 35 1 0.02 0.00 0.02 0.03 0.05 0.00 0.03 -0.10 0.10 36 6 -0.02 -0.04 0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 37 1 -0.10 0.39 -0.13 -0.07 0.27 -0.10 -0.02 0.06 -0.02 38 1 0.33 0.11 -0.23 0.22 0.07 -0.16 0.05 0.02 -0.03 39 6 -0.01 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 -0.01 40 1 0.15 -0.08 0.11 0.14 -0.06 0.10 0.06 -0.02 0.04 41 1 -0.03 0.08 0.19 -0.02 0.08 0.17 -0.01 0.03 0.06 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.03 0.11 -0.12 0.02 0.08 -0.09 0.00 -0.01 0.01 44 1 0.05 0.14 0.09 0.03 0.10 0.06 0.00 -0.01 -0.01 45 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 46 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 47 1 -0.02 -0.01 0.03 -0.05 -0.05 0.02 0.02 0.01 -0.04 48 1 0.02 -0.06 -0.06 0.04 -0.09 -0.05 -0.02 0.06 0.05 49 1 0.08 0.02 -0.02 0.06 0.03 -0.03 -0.07 -0.01 0.02 50 6 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 51 1 0.04 -0.04 0.14 0.05 -0.05 0.14 0.01 -0.03 -0.01 52 1 -0.08 0.05 -0.05 -0.07 0.06 -0.05 0.01 0.04 -0.04 53 1 0.11 0.10 0.05 0.12 0.11 0.05 0.01 0.04 0.03 112 113 114 A A A Frequencies -- 1499.3289 1501.8873 1505.1033 Red. masses -- 1.0559 1.0568 1.0729 Frc consts -- 1.3986 1.4045 1.4320 IR Inten -- 3.2124 1.6970 5.1665 Dip. str. -- 8.5474 4.5078 13.6943 Rot. str. -- -4.4568 -0.0493 24.1634 E-M angle -- 119.3106 90.7470 30.5315 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 6 0.02 0.00 0.02 -0.01 0.00 -0.01 -0.02 0.01 -0.01 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 5 6 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.03 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 8 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.01 9 16 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 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.19 0.02 -0.03 0.06 -0.01 0.01 0.17 -0.02 0.02 12 1 -0.01 0.03 -0.18 0.00 -0.01 0.06 0.01 -0.03 0.17 13 1 0.00 0.04 -0.02 0.01 -0.13 0.06 0.02 -0.21 0.10 14 1 -0.02 0.02 0.03 0.08 -0.07 -0.10 0.13 -0.12 -0.16 15 1 -0.06 -0.08 -0.05 0.09 0.11 0.08 0.19 0.22 0.15 16 1 0.00 0.04 -0.09 0.00 -0.05 0.14 0.00 -0.10 0.27 17 6 -0.01 -0.01 -0.01 0.02 0.00 0.01 0.02 0.01 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 22 1 -0.01 -0.02 -0.01 0.02 0.04 0.02 0.00 -0.01 0.00 23 1 -0.02 0.00 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 24 1 -0.01 -0.01 0.02 0.04 0.07 -0.12 -0.02 -0.04 0.06 25 1 0.01 -0.01 0.00 -0.09 0.09 -0.02 0.05 -0.04 0.01 26 1 -0.06 0.12 0.14 0.09 0.00 -0.12 0.10 -0.04 -0.15 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 29 1 0.06 0.00 -0.16 -0.15 0.06 0.09 -0.16 0.06 0.13 30 1 0.00 0.01 0.00 -0.11 -0.14 -0.03 0.12 0.11 0.02 31 1 0.00 0.00 0.00 -0.04 -0.06 0.18 0.03 0.05 -0.15 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.01 0.00 -0.03 -0.02 -0.01 -0.03 0.01 0.00 35 1 0.19 0.08 0.12 -0.19 -0.11 -0.10 -0.24 -0.13 -0.13 36 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.01 37 1 0.00 -0.01 0.00 -0.04 0.19 -0.05 0.02 -0.12 0.03 38 1 0.00 0.00 0.01 0.16 0.05 -0.11 -0.09 -0.03 0.07 39 6 -0.01 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.03 40 1 0.14 -0.05 0.09 -0.02 0.01 -0.02 0.18 -0.07 0.12 41 1 -0.02 0.07 0.16 0.00 -0.01 -0.02 -0.03 0.10 0.20 42 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 43 1 0.01 0.07 -0.08 -0.01 -0.04 0.04 0.02 0.10 -0.11 44 1 0.01 0.09 0.06 0.02 -0.06 -0.03 0.05 0.13 0.08 45 1 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.02 0.02 0.01 46 6 0.02 -0.03 -0.01 -0.01 -0.03 -0.01 0.00 0.00 0.00 47 1 0.16 0.12 -0.21 0.25 0.30 0.05 -0.04 -0.04 0.00 48 1 -0.16 0.34 0.18 -0.19 0.28 -0.03 0.02 -0.05 -0.04 49 1 -0.31 -0.08 0.09 0.08 -0.16 0.12 0.02 0.03 -0.03 50 6 0.00 -0.01 0.03 0.02 0.02 0.01 -0.01 -0.02 0.01 51 1 0.01 -0.11 -0.35 -0.10 0.13 -0.21 0.07 -0.16 -0.14 52 1 0.24 0.19 -0.17 0.07 -0.16 0.15 0.13 0.22 -0.20 53 1 -0.20 0.08 0.09 -0.22 -0.26 -0.13 -0.03 0.19 0.14 115 116 117 A A A Frequencies -- 1511.1669 1512.4337 1515.5529 Red. masses -- 1.0765 1.0670 1.0672 Frc consts -- 1.4485 1.4380 1.4442 IR Inten -- 7.3156 4.8588 2.5926 Dip. str. -- 19.3129 12.8163 6.8244 Rot. str. -- 8.3286 -4.6818 0.2692 E-M angle -- 71.0261 109.7098 88.0875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 0.02 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 5 6 0.01 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 7 1 -0.01 0.00 0.00 -0.02 0.02 0.00 0.04 -0.03 0.00 8 6 0.03 0.03 -0.03 -0.03 -0.02 0.02 0.01 0.01 -0.01 9 16 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 1 0.12 -0.01 0.02 0.05 0.00 0.01 -0.25 0.02 -0.03 12 1 0.01 -0.01 0.12 0.00 0.00 0.05 -0.01 0.04 -0.24 13 1 0.00 0.01 0.00 -0.01 0.09 -0.04 -0.01 0.16 -0.08 14 1 0.00 0.00 0.00 -0.06 0.05 0.07 -0.10 0.09 0.12 15 1 -0.06 -0.05 -0.04 -0.13 -0.14 -0.10 0.00 -0.02 -0.01 16 1 0.00 0.03 -0.08 0.01 0.06 -0.19 0.01 0.00 -0.02 17 6 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 -0.02 -0.01 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.02 22 1 0.02 0.03 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 23 1 0.03 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 24 1 0.06 0.09 -0.15 -0.04 -0.06 0.10 0.01 0.02 -0.03 25 1 -0.12 0.11 -0.03 0.08 -0.07 0.02 -0.03 0.02 -0.01 26 1 -0.05 -0.29 -0.08 -0.04 -0.29 -0.09 0.08 0.34 0.06 27 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 29 1 0.25 -0.16 0.09 0.25 -0.16 0.09 -0.35 0.20 -0.06 30 1 -0.32 -0.32 -0.06 0.22 0.20 0.04 -0.09 -0.08 -0.02 31 1 -0.09 -0.13 0.42 0.06 0.08 -0.27 -0.03 -0.04 0.12 32 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 33 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 34 1 0.03 -0.01 0.00 -0.05 0.01 0.00 -0.03 0.01 0.00 35 1 0.00 0.13 -0.09 0.00 0.13 -0.10 -0.06 -0.21 0.09 36 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 37 1 0.05 -0.15 0.07 -0.02 0.06 -0.04 0.03 -0.11 0.04 38 1 -0.12 -0.04 0.10 0.05 0.02 -0.04 -0.09 -0.03 0.07 39 6 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 -0.02 40 1 0.00 0.00 0.00 0.20 -0.07 0.13 0.15 -0.05 0.09 41 1 0.00 -0.01 -0.01 -0.03 0.11 0.23 -0.02 0.08 0.16 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 43 1 0.00 0.02 -0.01 -0.03 -0.05 0.05 -0.03 -0.06 0.07 44 1 -0.01 0.03 0.01 -0.03 -0.06 -0.04 0.00 -0.10 -0.06 45 1 -0.01 0.02 0.01 -0.01 0.01 0.00 -0.01 0.02 0.01 46 6 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.02 0.02 -0.01 47 1 -0.10 -0.10 0.05 0.06 0.12 0.21 -0.08 -0.03 0.24 48 1 0.08 -0.14 -0.04 -0.01 -0.06 -0.16 0.10 -0.22 -0.16 49 1 0.06 0.05 -0.05 0.30 -0.05 0.01 0.30 0.01 -0.04 50 6 0.00 -0.01 0.02 0.01 0.01 0.01 0.01 0.00 0.01 51 1 0.01 -0.07 -0.23 -0.06 0.05 -0.21 -0.01 -0.01 -0.16 52 1 0.16 0.13 -0.12 0.11 -0.07 0.06 0.11 0.02 -0.02 53 1 -0.14 0.07 0.07 -0.18 -0.14 -0.06 -0.12 -0.03 0.00 118 119 120 A A A Frequencies -- 1522.0450 1522.8512 1526.0602 Red. masses -- 1.0765 1.0786 1.0651 Frc consts -- 1.4693 1.4738 1.4614 IR Inten -- 22.3536 13.5429 16.7014 Dip. str. -- 58.5906 35.4781 43.6605 Rot. str. -- 21.1330 -19.6041 -16.2475 E-M angle -- 70.4162 117.7940 106.4654 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 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 4 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.02 -0.04 0.00 5 6 0.00 0.00 -0.01 -0.02 -0.02 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 7 1 -0.01 0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 8 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 16 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 1 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.18 0.01 -0.03 12 1 0.00 0.00 -0.02 0.00 -0.01 -0.04 -0.01 0.02 -0.17 13 1 0.00 0.04 -0.02 -0.01 0.24 -0.12 -0.03 0.35 -0.18 14 1 -0.03 0.02 0.03 -0.17 0.14 0.18 -0.24 0.20 0.27 15 1 0.04 0.05 0.03 0.30 0.39 0.27 -0.01 0.01 0.00 16 1 0.00 -0.02 0.07 -0.02 -0.17 0.49 0.02 -0.02 0.00 17 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.02 0.02 18 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.01 0.02 0.00 0.01 0.00 -0.01 -0.01 -0.01 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 24 1 -0.01 -0.02 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 25 1 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 26 1 0.00 0.04 0.02 -0.09 -0.07 0.09 0.15 -0.20 -0.31 27 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 29 1 -0.02 0.02 -0.02 0.24 -0.10 -0.13 -0.05 -0.01 0.20 30 1 0.10 0.09 0.02 -0.01 -0.01 0.00 0.01 0.01 0.00 31 1 0.03 0.04 -0.13 0.00 -0.01 0.02 0.00 0.01 -0.01 32 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.06 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 35 1 0.01 -0.01 0.02 0.21 0.19 0.07 -0.32 -0.05 -0.26 36 6 -0.01 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.07 0.29 -0.10 0.00 -0.02 0.01 0.00 0.02 0.00 38 1 0.24 0.07 -0.18 -0.02 -0.01 0.01 0.01 0.00 -0.01 39 6 0.02 0.00 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 40 1 -0.29 0.10 -0.19 0.08 -0.03 0.05 -0.11 0.04 -0.07 41 1 0.05 -0.16 -0.33 -0.02 0.04 0.10 0.02 -0.06 -0.13 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.00 0.00 -0.01 -0.01 0.02 0.02 0.04 -0.05 44 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.03 0.05 0.04 45 1 0.01 -0.02 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 46 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 47 1 -0.17 -0.19 0.02 -0.01 -0.02 0.00 0.11 0.12 -0.03 48 1 0.14 -0.21 0.02 0.01 -0.02 0.01 -0.10 0.15 -0.01 49 1 -0.01 0.09 -0.08 0.00 0.01 -0.01 -0.02 -0.06 0.05 50 6 0.01 -0.01 0.03 0.00 0.01 0.00 -0.01 -0.01 0.00 51 1 -0.05 0.00 -0.38 -0.03 0.05 -0.01 0.06 -0.09 0.09 52 1 0.21 0.12 -0.11 0.00 -0.09 0.08 -0.04 0.14 -0.12 53 1 -0.31 0.02 0.07 -0.02 -0.10 -0.06 0.10 0.18 0.10 121 122 123 A A A Frequencies -- 1533.9671 1734.2849 1747.7385 Red. masses -- 1.0574 8.9320 9.0374 Frc consts -- 1.4660 15.8285 16.2648 IR Inten -- 6.0874 73.4570 62.7061 Dip. str. -- 15.8316 168.9740 143.1332 Rot. str. -- 7.0845 -27.2712 43.1596 E-M angle -- 67.9825 96.5713 78.3876 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 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 6 6 -0.01 0.00 -0.01 0.02 0.01 -0.02 -0.01 -0.01 0.02 7 1 -0.01 0.00 0.00 0.02 0.04 0.00 -0.02 -0.04 -0.01 8 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 0.01 -0.01 9 16 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 1 0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.07 0.04 0.02 -0.01 0.02 -0.03 0.01 -0.02 14 1 0.05 -0.04 -0.06 -0.01 0.00 -0.01 0.01 0.00 0.01 15 1 0.04 0.05 0.03 0.06 -0.04 0.01 -0.05 0.04 -0.01 16 1 -0.01 -0.01 0.06 0.02 0.00 -0.01 -0.02 0.00 0.01 17 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 18 6 0.00 0.00 0.00 -0.10 -0.20 0.45 0.09 0.17 -0.41 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.03 -0.02 0.00 0.03 0.01 0.00 0.04 0.01 0.01 22 1 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 1 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 -0.09 0.06 0.15 0.00 0.02 -0.02 0.00 -0.01 0.02 27 8 0.00 0.00 0.00 0.06 0.13 -0.30 -0.06 -0.12 0.27 28 6 0.01 0.02 0.00 -0.01 0.02 -0.03 0.00 -0.02 0.02 29 1 0.09 -0.03 -0.12 -0.02 0.00 0.01 0.01 0.00 -0.01 30 1 0.02 0.00 0.00 0.21 0.04 0.00 0.14 -0.07 -0.03 31 1 0.00 0.00 0.00 -0.10 0.06 -0.03 -0.11 0.01 0.08 32 6 0.00 0.00 0.00 0.36 -0.01 0.14 0.40 -0.02 0.16 33 6 0.01 0.00 0.00 -0.35 0.01 -0.19 -0.39 0.01 -0.22 34 1 -0.04 -0.01 0.00 -0.34 -0.08 0.13 -0.37 -0.08 0.15 35 1 0.20 0.08 0.13 -0.01 -0.02 0.01 0.01 0.01 -0.01 36 6 0.00 0.00 0.00 0.03 -0.01 0.04 0.03 0.00 0.04 37 1 0.00 0.01 0.01 -0.09 0.09 -0.17 -0.07 -0.04 -0.14 38 1 0.01 0.00 0.00 0.06 0.02 0.04 -0.01 -0.01 0.11 39 6 0.01 0.00 0.02 0.01 0.00 0.01 0.01 0.00 0.00 40 1 -0.14 0.06 -0.10 -0.08 0.03 -0.04 0.04 -0.01 0.02 41 1 0.03 -0.08 -0.17 0.02 -0.02 -0.07 0.00 0.00 0.05 42 6 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.02 0.00 43 1 -0.02 -0.11 0.11 -0.03 -0.01 0.01 0.06 0.01 -0.02 44 1 -0.04 -0.15 -0.09 0.20 0.03 0.00 -0.17 -0.02 0.01 45 1 0.00 0.01 0.03 -0.01 0.04 -0.01 0.04 -0.06 0.00 46 6 -0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 47 1 0.20 0.29 0.28 0.00 0.01 -0.01 0.00 0.01 0.00 48 1 -0.11 0.10 -0.19 0.01 -0.01 0.04 0.02 -0.03 0.04 49 1 0.36 -0.18 0.11 0.00 0.00 -0.01 0.01 0.00 -0.01 50 6 -0.01 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 51 1 0.10 -0.16 0.08 0.01 0.01 0.00 0.01 0.01 0.00 52 1 -0.03 0.24 -0.22 -0.02 0.01 0.00 -0.01 -0.01 0.01 53 1 0.10 0.30 0.18 -0.01 0.01 0.01 0.00 0.00 -0.01 124 125 126 A A A Frequencies -- 3009.8298 3041.4317 3042.4805 Red. masses -- 1.0841 1.0694 1.0490 Frc consts -- 5.7863 5.8282 5.7211 IR Inten -- 18.2111 5.1817 38.3903 Dip. str. -- 24.1380 6.7967 50.3386 Rot. str. -- 5.3337 -5.7433 -19.8332 E-M angle -- 67.0506 112.9176 152.5329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -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 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.05 -0.07 0.99 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 16 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 1 0.02 0.01 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 12 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.01 0.00 -0.01 14 1 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 -0.02 0.01 15 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 16 1 0.02 0.03 0.01 -0.03 -0.06 -0.02 0.02 0.03 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 1 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 -0.03 0.01 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.01 0.02 0.01 29 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.03 0.01 30 1 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 -0.01 -0.01 0.00 0.00 0.01 0.02 -0.02 -0.02 36 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.03 0.00 -0.02 38 1 0.00 0.00 0.00 -0.05 0.12 -0.01 -0.07 0.14 -0.02 39 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 -0.01 -0.01 41 1 0.00 0.00 0.00 0.09 -0.04 0.02 -0.05 0.02 -0.01 42 6 0.00 0.00 0.00 0.05 0.03 0.00 -0.03 -0.01 0.00 43 1 0.00 0.00 0.00 0.12 0.35 0.39 -0.07 -0.20 -0.23 44 1 0.00 0.00 0.00 0.01 0.06 -0.13 0.00 -0.03 0.07 45 1 0.00 0.00 0.00 -0.57 -0.31 0.00 0.30 0.16 0.00 46 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 47 1 0.00 0.00 0.00 0.04 -0.03 0.00 0.10 -0.08 0.01 48 1 0.00 0.00 0.00 -0.07 -0.04 0.01 -0.24 -0.14 0.04 49 1 0.00 0.00 0.00 0.01 0.06 0.06 0.03 0.20 0.20 50 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.03 0.01 0.01 51 1 0.00 0.00 0.00 0.28 0.19 -0.04 0.43 0.29 -0.06 52 1 0.00 0.00 0.00 -0.02 -0.18 -0.21 -0.04 -0.30 -0.35 53 1 0.00 0.00 0.00 0.01 -0.08 0.14 0.02 -0.14 0.24 127 128 129 A A A Frequencies -- 3043.3866 3044.9727 3047.9171 Red. masses -- 1.0669 1.0713 1.0669 Frc consts -- 5.8220 5.8523 5.8395 IR Inten -- 10.1376 45.4199 40.0996 Dip. str. -- 13.2888 59.5073 52.4860 Rot. str. -- -7.0529 15.4486 20.6284 E-M angle -- 104.9660 81.2768 82.7940 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 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.06 4 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 5 6 -0.03 -0.04 -0.03 0.00 0.00 0.00 -0.01 -0.02 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 16 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 1 0.04 0.03 -0.17 0.00 0.00 0.01 -0.17 -0.13 0.79 12 1 -0.09 0.00 0.01 0.00 0.00 0.00 0.32 0.01 -0.05 13 1 0.22 -0.08 -0.26 -0.01 0.00 0.01 -0.02 0.01 0.03 14 1 -0.05 -0.31 0.24 0.00 0.01 -0.01 0.02 0.17 -0.13 15 1 -0.04 -0.12 0.16 0.00 0.00 0.00 -0.02 -0.07 0.10 16 1 0.38 0.64 0.19 -0.01 -0.01 0.00 0.18 0.30 0.09 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 1 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 0.07 -0.02 0.04 0.00 0.00 0.00 -0.08 0.02 -0.05 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.06 -0.11 -0.04 0.00 0.00 0.00 0.03 0.06 0.02 30 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 31 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 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 -0.01 0.00 0.00 0.00 35 1 -0.05 0.04 0.05 0.00 0.00 0.00 0.04 -0.03 -0.03 36 6 0.00 0.00 0.00 0.02 -0.07 0.02 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.17 -0.02 -0.09 0.00 0.00 0.00 38 1 -0.01 0.02 0.00 -0.39 0.84 -0.09 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 41 1 0.01 -0.01 0.00 0.12 -0.05 0.03 0.01 0.00 0.00 42 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.02 0.02 -0.01 -0.04 -0.04 0.00 0.00 0.00 44 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 45 1 -0.07 -0.04 0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 47 1 -0.01 0.01 0.00 -0.04 0.03 0.00 0.01 -0.01 0.00 48 1 0.02 0.01 0.00 0.10 0.06 -0.02 -0.02 -0.01 0.00 49 1 0.00 -0.01 -0.01 -0.01 -0.08 -0.08 0.00 0.01 0.01 50 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.01 0.00 -0.09 -0.06 0.01 -0.01 -0.01 0.00 52 1 0.00 -0.01 -0.01 0.01 0.06 0.07 0.00 0.01 0.01 53 1 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 130 131 132 A A A Frequencies -- 3048.7700 3050.1781 3054.2072 Red. masses -- 1.0440 1.0421 1.0730 Frc consts -- 5.7176 5.7124 5.8974 IR Inten -- 41.4419 33.6779 65.3515 Dip. str. -- 54.2279 44.0482 85.3619 Rot. str. -- -47.7059 20.3482 5.8577 E-M angle -- 109.5249 54.0032 87.5823 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 -0.02 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 16 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 1 -0.01 -0.01 0.04 0.01 0.00 -0.03 -0.01 -0.01 0.06 12 1 0.02 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 13 1 -0.04 0.02 0.05 0.12 -0.05 -0.15 0.07 -0.03 -0.08 14 1 0.01 0.07 -0.05 -0.03 -0.18 0.13 -0.01 -0.07 0.06 15 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 16 1 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.02 -0.03 -0.01 17 6 0.00 0.01 -0.01 -0.01 -0.03 0.03 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 1 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 0.13 -0.04 0.08 -0.39 0.11 -0.23 -0.05 0.01 -0.03 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.01 0.02 0.01 0.00 0.01 0.00 -0.01 -0.04 -0.03 29 1 -0.09 -0.17 -0.05 0.29 0.52 0.17 0.03 0.06 0.02 30 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 31 1 0.00 0.01 0.00 0.01 0.02 0.01 0.02 0.03 0.02 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 35 1 -0.09 0.08 0.09 0.26 -0.23 -0.25 0.03 -0.03 -0.03 36 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 38 1 0.04 -0.08 0.01 0.01 -0.03 0.00 -0.01 0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 40 1 0.00 0.00 0.00 0.00 0.01 0.01 0.03 -0.04 -0.05 41 1 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.15 0.06 -0.04 42 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.04 -0.02 0.00 43 1 -0.06 -0.18 -0.20 -0.03 -0.10 -0.11 0.15 0.43 0.48 44 1 0.00 -0.03 0.06 0.00 -0.03 0.05 0.00 0.06 -0.12 45 1 -0.09 -0.05 0.00 -0.15 -0.08 0.00 0.52 0.28 0.01 46 6 -0.02 0.00 0.04 -0.01 0.00 0.01 -0.01 0.00 0.02 47 1 -0.20 0.16 -0.02 -0.05 0.04 0.00 -0.07 0.06 0.00 48 1 0.44 0.27 -0.08 0.14 0.08 -0.02 0.17 0.10 -0.03 49 1 -0.05 -0.38 -0.37 -0.02 -0.12 -0.12 -0.02 -0.14 -0.15 50 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 51 1 0.24 0.16 -0.04 0.05 0.03 -0.01 0.09 0.06 -0.01 52 1 -0.02 -0.16 -0.19 0.00 -0.03 -0.03 -0.01 -0.06 -0.08 53 1 0.01 -0.08 0.13 0.00 -0.01 0.02 0.01 -0.04 0.06 133 134 135 A A A Frequencies -- 3058.2117 3060.3611 3070.9814 Red. masses -- 1.0643 1.0661 1.0566 Frc consts -- 5.8646 5.8830 5.8713 IR Inten -- 107.7759 14.8748 21.9284 Dip. str. -- 140.5923 19.3904 28.4863 Rot. str. -- -25.9049 14.7806 24.1818 E-M angle -- 99.8869 69.1836 17.6916 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 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.02 -0.02 -0.02 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 1 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 8 6 -0.01 -0.01 0.00 -0.04 -0.06 0.00 0.00 0.00 0.00 9 16 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 -0.05 -0.03 -0.01 11 1 0.07 0.06 -0.34 -0.01 -0.01 0.05 0.00 0.00 0.00 12 1 -0.07 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.37 0.14 0.44 0.05 -0.02 -0.06 0.00 0.00 0.00 14 1 0.06 0.35 -0.27 -0.01 -0.04 0.03 0.00 0.00 0.00 15 1 -0.03 -0.07 0.11 0.00 0.01 -0.01 0.00 0.00 0.00 16 1 0.22 0.36 0.11 -0.03 -0.06 -0.02 0.00 0.00 0.00 17 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.01 -0.01 0.00 0.55 -0.27 -0.09 23 1 0.00 0.01 0.00 0.00 0.03 0.01 0.07 0.65 0.25 24 1 0.00 0.00 0.00 0.06 -0.04 -0.01 0.15 -0.10 -0.02 25 1 0.00 0.00 0.00 -0.03 -0.01 0.04 -0.17 -0.09 0.23 26 1 -0.11 0.03 -0.06 0.03 -0.01 0.02 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.09 0.17 0.05 -0.02 -0.04 -0.01 0.00 0.00 0.00 30 1 0.00 0.01 -0.05 -0.01 0.03 -0.33 0.00 0.00 0.02 31 1 0.08 0.10 0.06 0.51 0.67 0.38 -0.03 -0.04 -0.02 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 35 1 0.08 -0.07 -0.08 -0.02 0.02 0.02 0.00 0.00 0.00 36 6 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 -0.01 0.00 0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 41 1 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.02 0.06 0.06 -0.01 -0.02 -0.02 0.00 0.00 0.00 44 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.05 0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 48 1 0.03 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 49 1 0.00 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 53 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3078.8133 3082.0980 3086.1351 Red. masses -- 1.0584 1.0687 1.1019 Frc consts -- 5.9111 5.9811 6.1835 IR Inten -- 44.6091 98.7459 24.5430 Dip. str. -- 57.8026 127.8145 31.7263 Rot. str. -- 15.4907 39.1814 34.6720 E-M angle -- 84.2882 46.2981 77.3262 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.06 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.04 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.39 -0.17 -0.46 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.55 -0.40 15 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.03 -0.11 0.17 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.25 0.12 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 -0.20 -0.08 0.00 -0.01 0.00 0.00 0.00 0.00 24 1 0.51 -0.34 -0.06 0.01 -0.01 0.00 0.00 0.00 0.00 25 1 -0.39 -0.21 0.54 -0.01 0.00 0.01 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.01 30 1 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.03 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 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 0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 36 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.05 0.00 0.03 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.05 -0.12 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 -0.05 0.01 -0.04 0.00 0.00 0.00 40 1 0.00 0.00 -0.01 -0.15 0.18 0.27 0.00 0.00 0.00 41 1 -0.02 0.01 -0.01 0.79 -0.35 0.22 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.01 0.04 0.04 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.17 0.09 0.00 0.00 0.00 0.00 46 6 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 0.01 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 50 6 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 0.05 0.03 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3103.2856 3109.0529 3113.8614 Red. masses -- 1.1025 1.1018 1.0994 Frc consts -- 6.2559 6.2751 6.2806 IR Inten -- 0.3288 74.6190 45.3747 Dip. str. -- 0.4227 95.7477 58.1328 Rot. str. -- 10.7933 -13.3382 9.3147 E-M angle -- 15.2748 91.6038 87.5137 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 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 16 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.05 -0.33 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.86 0.01 -0.09 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.06 -0.15 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.06 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.07 0.12 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 24 1 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 0.01 0.00 -0.01 26 1 0.00 0.00 0.00 0.01 0.00 0.01 0.16 -0.05 0.10 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.12 0.04 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.01 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 -0.01 36 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 45 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 46 6 -0.04 -0.05 -0.02 0.03 0.05 0.02 0.00 0.00 0.00 47 1 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 48 1 0.45 0.26 -0.09 -0.40 -0.23 0.08 0.00 0.00 0.00 49 1 0.04 0.37 0.37 -0.03 -0.32 -0.33 0.00 0.00 0.00 50 6 0.03 0.05 0.02 0.04 0.05 0.03 0.00 0.00 0.00 51 1 -0.36 -0.23 0.06 -0.41 -0.27 0.07 0.00 0.00 0.00 52 1 -0.03 -0.31 -0.38 -0.03 -0.36 -0.43 0.00 0.00 0.00 53 1 0.01 -0.01 0.03 0.01 -0.01 0.03 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3119.6131 3126.2282 3130.9202 Red. masses -- 1.1010 1.1091 1.0939 Frc consts -- 6.3130 6.3863 6.3181 IR Inten -- 34.5757 1.0895 36.5817 Dip. str. -- 44.2159 1.3903 46.6122 Rot. str. -- -8.0700 0.1829 -44.4707 E-M angle -- 92.8190 89.1420 104.3124 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 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 -0.01 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 0.02 0.06 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.03 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 0.01 9 16 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 0.04 -0.07 -0.02 0.00 0.00 0.00 11 1 -0.02 -0.02 0.11 0.00 0.00 0.00 -0.01 -0.01 0.05 12 1 -0.19 0.00 0.02 -0.02 0.00 0.00 -0.08 0.00 0.01 13 1 -0.04 0.02 0.04 0.00 0.00 0.00 -0.09 0.04 0.11 14 1 -0.01 -0.05 0.03 0.00 0.00 0.00 -0.02 -0.14 0.11 15 1 0.01 0.03 -0.04 0.00 0.00 0.01 -0.14 -0.47 0.77 16 1 0.02 0.03 0.01 0.00 0.00 0.00 -0.12 -0.20 -0.07 17 6 -0.06 -0.03 -0.05 0.00 0.00 0.00 0.01 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.52 0.24 0.08 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.07 0.54 0.21 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.32 -0.22 -0.03 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.22 0.13 -0.31 0.00 0.00 0.00 26 1 0.59 -0.19 0.37 0.00 0.00 0.00 -0.03 0.01 -0.02 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.28 0.53 0.16 0.00 0.01 0.00 0.02 0.03 0.01 30 1 0.00 0.00 -0.02 0.00 -0.01 0.05 0.00 0.01 -0.10 31 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.02 35 1 -0.10 0.06 0.07 0.00 0.00 0.00 -0.06 0.05 0.06 36 6 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 0.01 0.00 -0.01 -0.03 0.00 0.01 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.04 0.08 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 3132.5664 3134.0747 3142.0066 Red. masses -- 1.0948 1.1006 1.1043 Frc consts -- 6.3299 6.3691 6.4234 IR Inten -- 2.9295 41.5555 20.3951 Dip. str. -- 3.7308 52.8965 25.8956 Rot. str. -- 20.9056 -17.5184 -58.9502 E-M angle -- 47.0858 97.4089 116.7712 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 -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 1 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 8 6 -0.01 -0.01 -0.07 -0.01 0.00 -0.03 0.00 0.00 -0.01 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 11 1 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.01 0.03 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 0.00 0.00 15 1 -0.01 -0.03 0.05 -0.02 -0.07 0.11 0.00 0.00 -0.01 16 1 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 17 6 0.02 -0.03 -0.01 -0.05 0.06 0.03 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.03 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.06 -0.03 -0.01 0.02 -0.01 0.00 0.33 -0.15 -0.05 23 1 -0.01 -0.05 -0.02 0.00 -0.02 -0.01 -0.04 -0.26 -0.10 24 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.45 -0.31 -0.04 25 1 0.02 0.01 -0.02 0.01 0.01 -0.01 0.22 0.13 -0.33 26 1 -0.11 0.03 -0.08 0.30 -0.08 0.20 0.00 0.00 0.00 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.06 0.10 0.03 -0.14 -0.22 -0.07 0.00 0.00 0.00 30 1 0.02 -0.10 0.74 0.01 -0.04 0.32 0.00 -0.01 0.07 31 1 0.14 0.19 0.09 0.06 0.08 0.04 0.00 0.00 0.00 32 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.01 0.11 -0.35 0.00 0.01 -0.05 0.00 0.02 -0.06 35 1 -0.20 0.17 0.20 0.47 -0.41 -0.47 0.01 -0.01 -0.01 36 6 -0.02 0.00 0.01 -0.01 0.00 0.00 0.03 0.00 -0.01 37 1 0.22 0.00 -0.13 0.11 0.00 -0.06 -0.31 0.01 0.18 38 1 0.02 -0.06 0.01 0.01 -0.02 0.00 -0.02 0.06 -0.01 39 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.02 0.02 40 1 -0.04 0.05 0.07 -0.02 0.02 0.04 0.14 -0.17 -0.27 41 1 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.09 -0.04 0.03 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 46 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.07 -0.06 0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 53 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.09 -0.14 148 149 150 A A A Frequencies -- 3142.3622 3144.6936 3149.5438 Red. masses -- 1.0985 1.0960 1.0908 Frc consts -- 6.3910 6.3860 6.3752 IR Inten -- 8.5411 32.3642 45.2985 Dip. str. -- 10.8433 41.0576 57.3777 Rot. str. -- 55.5550 -6.3420 -0.4184 E-M angle -- 56.9151 91.3180 92.1541 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 8 6 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 -0.03 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.21 -0.10 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 23 1 -0.02 -0.17 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 24 1 0.29 -0.20 -0.03 0.01 -0.01 0.00 -0.02 0.01 0.00 25 1 0.15 0.09 -0.21 0.01 0.00 -0.01 0.00 0.00 0.01 26 1 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.03 0.01 -0.02 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 29 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 30 1 0.00 0.03 -0.19 0.00 0.01 -0.06 0.01 -0.04 0.32 31 1 -0.04 -0.05 -0.02 -0.01 -0.01 0.00 0.06 0.08 0.04 32 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.06 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 -0.05 0.17 -0.01 -0.05 0.16 -0.03 -0.21 0.70 35 1 -0.02 0.01 0.02 0.00 0.00 0.00 -0.02 0.02 0.02 36 6 -0.04 0.01 0.02 -0.03 0.00 0.02 0.00 0.00 0.00 37 1 0.41 -0.01 -0.24 0.33 0.00 -0.19 0.05 0.00 -0.03 38 1 0.03 -0.07 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 39 6 0.03 -0.03 -0.03 0.01 0.00 0.00 -0.01 0.01 0.01 40 1 -0.20 0.25 0.40 -0.02 0.03 0.04 0.09 -0.11 -0.18 41 1 -0.14 0.06 -0.04 -0.07 0.03 -0.02 0.08 -0.03 0.03 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.05 0.05 44 1 0.00 0.01 -0.01 0.00 -0.02 0.03 -0.02 -0.16 0.30 45 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 47 1 -0.02 0.02 0.00 -0.04 0.03 0.00 -0.26 0.22 -0.03 48 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.05 0.01 49 1 0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.06 0.06 50 6 0.00 0.01 -0.03 -0.01 -0.03 0.07 0.00 0.01 -0.01 51 1 -0.07 -0.04 0.00 0.17 0.11 -0.01 -0.03 -0.02 0.00 52 1 0.01 0.06 0.06 -0.02 -0.16 -0.17 0.00 0.03 0.03 53 1 0.02 -0.15 0.25 -0.07 0.43 -0.71 0.01 -0.07 0.12 151 152 153 A A A Frequencies -- 3152.5603 3153.1562 3165.3690 Red. masses -- 1.0906 1.0966 1.0918 Frc consts -- 6.3864 6.4239 6.4454 IR Inten -- 5.8458 44.5350 30.9257 Dip. str. -- 7.3976 56.3460 38.9764 Rot. str. -- -31.7193 6.5235 17.6767 E-M angle -- 130.4592 87.5240 82.8022 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 8 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 9 16 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 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 1 0.01 0.00 0.00 0.01 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 -0.03 0.01 -0.02 0.01 0.00 0.01 -0.04 0.01 -0.02 27 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.02 -0.06 0.00 -0.01 0.02 0.00 0.01 -0.04 29 1 -0.04 -0.07 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 30 1 0.00 0.03 -0.20 0.00 0.02 -0.15 0.00 -0.01 0.04 31 1 -0.04 -0.05 -0.02 -0.02 -0.03 -0.01 0.01 0.01 0.00 32 6 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 -0.02 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.02 0.14 -0.45 0.00 0.02 -0.06 -0.01 -0.06 0.19 35 1 0.03 -0.03 -0.03 0.00 0.00 0.00 -0.07 0.06 0.06 36 6 -0.01 0.00 0.01 -0.05 0.01 0.02 0.00 0.00 0.00 37 1 0.13 0.00 -0.08 0.51 0.00 -0.30 0.00 0.00 0.00 38 1 0.01 -0.03 0.01 0.05 -0.13 0.02 0.00 0.00 0.00 39 6 -0.01 0.00 0.01 -0.04 0.04 0.04 0.00 0.00 0.00 40 1 0.03 -0.04 -0.07 0.24 -0.31 -0.50 0.00 0.00 0.00 41 1 0.03 -0.01 0.01 0.24 -0.10 0.08 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.04 0.11 0.11 -0.01 -0.04 -0.04 0.02 0.06 0.06 44 1 -0.04 -0.36 0.67 0.01 0.11 -0.21 -0.02 -0.21 0.38 45 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 46 6 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.06 0.04 0.01 47 1 -0.21 0.17 -0.02 0.10 -0.08 0.01 0.63 -0.52 0.07 48 1 -0.06 -0.04 0.01 0.02 0.02 0.00 0.15 0.11 -0.03 49 1 0.01 0.04 0.04 -0.01 -0.02 -0.02 -0.03 -0.11 -0.12 50 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 52 1 0.00 0.01 0.01 0.00 0.03 0.03 0.00 0.00 0.00 53 1 0.00 -0.02 0.03 0.02 -0.09 0.14 0.00 0.00 0.01 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 16 and mass 31.97207 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 4160.50784******************** X 0.99996 -0.00656 -0.00592 Y 0.00618 0.99809 -0.06141 Z 0.00631 0.06137 0.99810 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02082 0.00768 0.00712 Rotational constants (GHZ): 0.43378 0.16004 0.14835 Zero-point vibrational energy 1227945.5 (Joules/Mol) 293.48602 (Kcal/Mol) Warning -- explicit consideration of 37 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.64 84.55 123.91 173.84 195.61 (Kelvin) 219.01 239.66 262.26 280.54 299.83 306.25 337.68 345.10 377.79 391.33 398.15 410.58 453.09 457.67 473.85 476.36 488.70 504.99 535.08 555.29 573.19 600.31 608.44 626.67 659.45 666.34 674.63 732.51 758.60 795.52 823.19 872.70 894.62 930.02 938.02 975.79 989.50 993.21 1060.99 1113.71 1125.26 1143.65 1157.66 1188.51 1234.85 1259.97 1265.99 1280.74 1311.28 1331.75 1343.88 1361.17 1368.44 1384.86 1393.62 1402.46 1412.89 1425.60 1445.60 1457.13 1470.48 1482.46 1495.46 1522.23 1538.19 1558.06 1565.01 1598.22 1628.65 1634.55 1646.04 1671.66 1690.27 1692.07 1703.13 1720.45 1727.84 1758.27 1773.28 1792.03 1804.23 1816.78 1830.51 1840.58 1848.40 1867.76 1883.52 1886.45 1903.95 1914.31 1937.82 1950.45 1968.76 1983.66 1985.81 1991.39 2002.49 2019.82 2048.39 2054.14 2067.76 2125.42 2131.03 2138.67 2144.31 2146.82 2157.20 2160.88 2165.51 2174.23 2176.05 2180.54 2189.88 2191.04 2195.66 2207.03 2495.25 2514.60 4330.47 4375.94 4377.45 4378.75 4381.03 4385.27 4386.49 4388.52 4394.32 4400.08 4403.17 4418.45 4429.72 4434.45 4440.25 4464.93 4473.23 4480.15 4488.42 4497.94 4504.69 4507.06 4509.23 4520.64 4521.15 4524.51 4531.49 4535.83 4536.68 4554.25 Zero-point correction= 0.467700 (Hartree/Particle) Thermal correction to Energy= 0.489229 Thermal correction to Enthalpy= 0.490173 Thermal correction to Gibbs Free Energy= 0.420528 Sum of electronic and zero-point Energies= -1651.414662 Sum of electronic and thermal Energies= -1651.393133 Sum of electronic and thermal Enthalpies= -1651.392189 Sum of electronic and thermal Free Energies= -1651.461834 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 306.996 91.066 146.581 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.700 Vibrational 305.218 85.104 68.427 Vibration 1 0.594 1.981 5.256 Vibration 2 0.596 1.974 4.498 Vibration 3 0.601 1.959 3.746 Vibration 4 0.609 1.932 3.087 Vibration 5 0.614 1.917 2.860 Vibration 6 0.619 1.900 2.644 Vibration 7 0.624 1.884 2.474 Vibration 8 0.630 1.864 2.305 Vibration 9 0.636 1.847 2.180 Vibration 10 0.642 1.828 2.058 Vibration 11 0.644 1.821 2.019 Vibration 12 0.655 1.788 1.843 Vibration 13 0.657 1.779 1.804 Vibration 14 0.670 1.741 1.645 Vibration 15 0.675 1.725 1.584 Vibration 16 0.678 1.716 1.554 Vibration 17 0.683 1.701 1.501 Vibration 18 0.702 1.645 1.336 Vibration 19 0.704 1.639 1.320 Vibration 20 0.712 1.617 1.263 Vibration 21 0.713 1.613 1.255 Vibration 22 0.720 1.596 1.214 Vibration 23 0.728 1.573 1.162 Vibration 24 0.744 1.530 1.072 Vibration 25 0.755 1.500 1.016 Vibration 26 0.765 1.474 0.969 Vibration 27 0.780 1.433 0.901 Vibration 28 0.785 1.420 0.882 Vibration 29 0.796 1.393 0.841 Vibration 30 0.816 1.342 0.771 Vibration 31 0.821 1.332 0.757 Vibration 32 0.826 1.319 0.741 Vibration 33 0.864 1.230 0.636 Vibration 34 0.882 1.190 0.593 Vibration 35 0.908 1.133 0.538 Vibration 36 0.928 1.092 0.500 Vibration 37 0.965 1.018 0.439 Q Log10(Q) Ln(Q) Total Bot 0.372397-193 -193.428993 -445.386716 Total V=0 0.498311D+22 21.697501 49.960342 Vib (Bot) 0.169062-208 -208.771954 -480.715190 Vib (Bot) 1 0.516461D+01 0.713038 1.641830 Vib (Bot) 2 0.351438D+01 0.545849 1.256864 Vib (Bot) 3 0.238894D+01 0.378204 0.870848 Vib (Bot) 4 0.169106D+01 0.228158 0.525353 Vib (Bot) 5 0.149717D+01 0.175271 0.403576 Vib (Bot) 6 0.133120D+01 0.124244 0.286081 Vib (Bot) 7 0.121121D+01 0.083219 0.191618 Vib (Bot) 8 0.110102D+01 0.041794 0.096234 Vib (Bot) 9 0.102454D+01 0.010531 0.024247 Vib (Bot) 10 0.953708D+00 -0.020585 -0.047398 Vib (Bot) 11 0.932035D+00 -0.030568 -0.070384 Vib (Bot) 12 0.837462D+00 -0.077035 -0.177379 Vib (Bot) 13 0.817558D+00 -0.087482 -0.201434 Vib (Bot) 14 0.738772D+00 -0.131489 -0.302765 Vib (Bot) 15 0.709830D+00 -0.148846 -0.342730 Vib (Bot) 16 0.695958D+00 -0.157417 -0.362465 Vib (Bot) 17 0.671820D+00 -0.172747 -0.397765 Vib (Bot) 18 0.598745D+00 -0.222758 -0.512920 Vib (Bot) 19 0.591632D+00 -0.227948 -0.524870 Vib (Bot) 20 0.567557D+00 -0.245990 -0.566413 Vib (Bot) 21 0.563961D+00 -0.248751 -0.572770 Vib (Bot) 22 0.546793D+00 -0.262177 -0.603684 Vib (Bot) 23 0.525328D+00 -0.279570 -0.643733 Vib (Bot) 24 0.488898D+00 -0.310781 -0.715601 Vib (Bot) 25 0.466518D+00 -0.331132 -0.762460 Vib (Bot) 26 0.447924D+00 -0.348796 -0.803132 Vib (Bot) 27 0.421723D+00 -0.374972 -0.863406 Vib (Bot) 28 0.414295D+00 -0.382690 -0.881177 Vib (Bot) 29 0.398298D+00 -0.399791 -0.920554 Vib (Bot) 30 0.371606D+00 -0.429917 -0.989920 Vib (Bot) 31 0.366308D+00 -0.436153 -1.004280 Vib (Bot) 32 0.360067D+00 -0.443617 -1.021466 Vib (Bot) 33 0.320196D+00 -0.494585 -1.138823 Vib (Bot) 34 0.304101D+00 -0.516982 -1.190396 Vib (Bot) 35 0.283033D+00 -0.548163 -1.262192 Vib (Bot) 36 0.268428D+00 -0.571172 -1.315171 Vib (Bot) 37 0.244514D+00 -0.611697 -1.408484 Vib (V=0) 0.226225D+07 6.354540 14.631869 Vib (V=0) 1 0.568876D+01 0.755017 1.738492 Vib (V=0) 2 0.404977D+01 0.607431 1.398661 Vib (V=0) 3 0.294070D+01 0.468451 1.078647 Vib (V=0) 4 0.226343D+01 0.354766 0.816879 Vib (V=0) 5 0.207845D+01 0.317740 0.731624 Vib (V=0) 6 0.192200D+01 0.283754 0.653368 Vib (V=0) 7 0.181035D+01 0.257763 0.593522 Vib (V=0) 8 0.170923D+01 0.232800 0.536043 Vib (V=0) 9 0.164004D+01 0.214854 0.494720 Vib (V=0) 10 0.157683D+01 0.197784 0.455415 Vib (V=0) 11 0.155768D+01 0.192479 0.443198 Vib (V=0) 12 0.147537D+01 0.168900 0.388907 Vib (V=0) 13 0.145833D+01 0.163856 0.377293 Vib (V=0) 14 0.139207D+01 0.143660 0.330790 Vib (V=0) 15 0.136825D+01 0.136166 0.313533 Vib (V=0) 16 0.135695D+01 0.132563 0.305237 Vib (V=0) 17 0.133746D+01 0.126281 0.290774 Vib (V=0) 18 0.128006D+01 0.107231 0.246908 Vib (V=0) 19 0.127462D+01 0.105379 0.242644 Vib (V=0) 20 0.125639D+01 0.099123 0.228240 Vib (V=0) 21 0.125369D+01 0.098191 0.226093 Vib (V=0) 22 0.124093D+01 0.093749 0.215864 Vib (V=0) 23 0.122524D+01 0.088220 0.203135 Vib (V=0) 24 0.119930D+01 0.078928 0.181739 Vib (V=0) 25 0.118384D+01 0.073293 0.168764 Vib (V=0) 26 0.117129D+01 0.068666 0.158109 Vib (V=0) 27 0.115410D+01 0.062245 0.143323 Vib (V=0) 28 0.114934D+01 0.060448 0.139187 Vib (V=0) 29 0.113925D+01 0.056619 0.130371 Vib (V=0) 30 0.112297D+01 0.050368 0.115977 Vib (V=0) 31 0.111982D+01 0.049150 0.113171 Vib (V=0) 32 0.111616D+01 0.047725 0.109890 Vib (V=0) 33 0.109374D+01 0.038913 0.089602 Vib (V=0) 34 0.108522D+01 0.035516 0.081779 Vib (V=0) 35 0.107455D+01 0.031227 0.071902 Vib (V=0) 36 0.106750D+01 0.028367 0.065317 Vib (V=0) 37 0.105659D+01 0.023904 0.055042 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.855225D+07 6.932080 15.961705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016916 -0.000004854 -0.000023000 2 6 0.000002271 0.000005232 0.000027274 3 6 -0.000008654 0.000003999 -0.000010634 4 6 -0.000022546 0.000007117 0.000000765 5 6 0.000011460 -0.000013401 -0.000016907 6 6 0.000002448 -0.000008464 0.000019442 7 1 -0.000003099 0.000000633 -0.000000464 8 6 -0.000003305 0.000003674 -0.000016744 9 16 -0.000010222 -0.000012757 -0.000005079 10 6 -0.000009741 -0.000011807 0.000000521 11 1 0.000003932 -0.000011055 0.000007516 12 1 -0.000006958 -0.000007944 -0.000004210 13 1 0.000004036 -0.000007986 0.000000856 14 1 -0.000004384 -0.000001819 0.000004181 15 1 -0.000006492 0.000001897 0.000000958 16 1 0.000008120 0.000009949 0.000001792 17 6 0.000010185 0.000017568 -0.000003217 18 6 0.000000551 -0.000017258 0.000000281 19 6 0.000000379 -0.000002074 -0.000022685 20 16 -0.000000088 -0.000021624 -0.000004819 21 6 0.000012363 0.000001415 0.000004786 22 1 -0.000004097 -0.000013670 -0.000004247 23 1 -0.000004495 -0.000013858 -0.000004283 24 1 -0.000003681 -0.000004683 -0.000000009 25 1 -0.000008047 -0.000011468 -0.000005226 26 1 -0.000003266 -0.000005991 0.000002159 27 8 0.000013413 0.000010625 -0.000007261 28 6 -0.000001726 0.000007575 -0.000004463 29 1 0.000002012 0.000002431 -0.000000887 30 1 -0.000002205 -0.000004495 -0.000001883 31 1 -0.000004336 -0.000006542 0.000003833 32 6 -0.000002505 -0.000008512 0.000007809 33 6 -0.000004070 0.000009840 0.000010241 34 1 -0.000003818 -0.000001256 0.000010956 35 1 -0.000006000 0.000000298 0.000003650 36 6 0.000024816 0.000004457 -0.000001150 37 1 -0.000000766 0.000001371 -0.000002945 38 1 -0.000000712 0.000000170 -0.000000558 39 6 -0.000011824 0.000008158 0.000006787 40 1 0.000001795 0.000006653 -0.000005179 41 1 0.000003382 0.000013670 -0.000006618 42 6 0.000001031 -0.000001671 -0.000014045 43 1 0.000001850 0.000006988 0.000000341 44 1 0.000001280 0.000001567 0.000002778 45 1 0.000004034 0.000005872 -0.000002095 46 6 -0.000000017 0.000012275 0.000004500 47 1 0.000013126 0.000005241 0.000006171 48 1 0.000002406 0.000007231 0.000008146 49 1 0.000002468 0.000004522 0.000007331 50 6 -0.000006739 0.000009186 0.000009847 51 1 0.000001682 0.000009085 0.000004442 52 1 -0.000001370 0.000007975 0.000006828 53 1 -0.000000793 0.000006514 0.000004416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027274 RMS 0.000008448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020707 RMS 0.000004660 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 --- 0.00193 0.00208 0.00262 0.00329 0.00473 Eigenvalues --- 0.00542 0.00640 0.00707 0.00879 0.00973 Eigenvalues --- 0.01097 0.01314 0.01762 0.01924 0.02145 Eigenvalues --- 0.02264 0.02524 0.02945 0.03238 0.03314 Eigenvalues --- 0.03655 0.03744 0.03794 0.03804 0.03872 Eigenvalues --- 0.04002 0.04039 0.04080 0.04134 0.04152 Eigenvalues --- 0.04191 0.04285 0.04306 0.04474 0.04512 Eigenvalues --- 0.04566 0.04575 0.04655 0.04713 0.04780 Eigenvalues --- 0.04834 0.04889 0.04906 0.05105 0.05243 Eigenvalues --- 0.05351 0.05472 0.05659 0.05944 0.06089 Eigenvalues --- 0.06351 0.06566 0.06812 0.06942 0.07056 Eigenvalues --- 0.07092 0.07287 0.07410 0.07643 0.07766 Eigenvalues --- 0.07976 0.08136 0.08413 0.08571 0.08626 Eigenvalues --- 0.09143 0.09243 0.09544 0.09916 0.10085 Eigenvalues --- 0.10238 0.10302 0.10669 0.10791 0.10989 Eigenvalues --- 0.12023 0.12033 0.12170 0.12437 0.12698 Eigenvalues --- 0.13393 0.14164 0.14704 0.14865 0.15017 Eigenvalues --- 0.15179 0.15307 0.16172 0.16680 0.16835 Eigenvalues --- 0.17012 0.17091 0.17607 0.18112 0.18649 Eigenvalues --- 0.19314 0.20148 0.20801 0.21272 0.21449 Eigenvalues --- 0.22604 0.22663 0.22778 0.23847 0.24552 Eigenvalues --- 0.24653 0.25027 0.25267 0.25598 0.26456 Eigenvalues --- 0.26695 0.27131 0.27499 0.27793 0.28816 Eigenvalues --- 0.29502 0.29566 0.31089 0.31695 0.32361 Eigenvalues --- 0.32799 0.32913 0.32962 0.33044 0.33131 Eigenvalues --- 0.33274 0.33429 0.33453 0.33583 0.33683 Eigenvalues --- 0.33728 0.33797 0.33826 0.33864 0.33883 Eigenvalues --- 0.34044 0.34095 0.34231 0.34277 0.34364 Eigenvalues --- 0.34579 0.34616 0.34822 0.34867 0.34938 Eigenvalues --- 0.35146 0.35299 0.35363 0.35544 0.38081 Eigenvalues --- 0.41383 0.59572 0.80534 Angle between quadratic step and forces= 74.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024775 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95191 -0.00002 0.00000 -0.00008 -0.00008 2.95183 R2 3.04020 0.00001 0.00000 0.00009 0.00009 3.04030 R3 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07628 R4 2.92867 0.00001 0.00000 0.00003 0.00003 2.92870 R5 2.91393 0.00000 0.00000 -0.00001 -0.00001 2.91392 R6 3.56948 0.00001 0.00000 0.00014 0.00014 3.56962 R7 3.53616 -0.00001 0.00000 -0.00010 -0.00010 3.53606 R8 2.91908 0.00001 0.00000 0.00005 0.00005 2.91914 R9 2.07165 0.00000 0.00000 0.00001 0.00001 2.07166 R10 2.06437 0.00000 0.00000 -0.00001 -0.00001 2.06436 R11 2.89960 -0.00002 0.00000 -0.00013 -0.00013 2.89947 R12 2.06922 0.00000 0.00000 0.00000 0.00000 2.06923 R13 2.06911 0.00000 0.00000 0.00001 0.00001 2.06912 R14 2.94156 -0.00001 0.00000 -0.00002 -0.00002 2.94154 R15 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 R16 2.07269 0.00001 0.00000 0.00003 0.00003 2.07271 R17 2.90924 -0.00001 0.00000 -0.00006 -0.00006 2.90918 R18 2.95669 -0.00001 0.00000 -0.00002 -0.00002 2.95667 R19 2.06187 0.00000 0.00000 0.00000 0.00000 2.06186 R20 2.06937 0.00000 0.00000 -0.00001 -0.00001 2.06936 R21 2.83600 0.00001 0.00000 0.00002 0.00002 2.83602 R22 3.46831 0.00000 0.00000 0.00001 0.00001 3.46833 R23 2.87806 0.00000 0.00000 0.00001 0.00001 2.87807 R24 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R25 2.06765 0.00000 0.00000 0.00001 0.00001 2.06766 R26 2.06589 0.00000 0.00000 0.00001 0.00001 2.06590 R27 2.06872 0.00000 0.00000 0.00000 0.00000 2.06872 R28 2.06449 0.00001 0.00000 0.00001 0.00001 2.06451 R29 2.31402 0.00001 0.00000 0.00002 0.00002 2.31404 R30 2.91881 0.00000 0.00000 0.00001 0.00001 2.91882 R31 3.46044 0.00001 0.00000 0.00007 0.00007 3.46050 R32 2.06447 0.00000 0.00000 0.00000 0.00000 2.06447 R33 2.06740 0.00000 0.00000 -0.00001 -0.00001 2.06739 R34 2.88272 -0.00001 0.00000 -0.00001 -0.00001 2.88271 R35 2.97497 -0.00002 0.00000 -0.00009 -0.00009 2.97488 R36 2.89404 0.00000 0.00000 -0.00001 -0.00001 2.89403 R37 2.92476 0.00002 0.00000 0.00005 0.00005 2.92481 R38 2.95598 0.00000 0.00000 0.00001 0.00001 2.95599 R39 2.07357 0.00000 0.00000 0.00000 0.00000 2.07356 R40 2.05738 0.00000 0.00000 0.00001 0.00001 2.05739 R41 2.53186 0.00001 0.00000 0.00000 0.00000 2.53187 R42 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R43 2.86819 0.00000 0.00000 -0.00001 -0.00001 2.86819 R44 2.05838 0.00000 0.00000 -0.00001 -0.00001 2.05837 R45 2.07219 0.00000 0.00000 0.00001 0.00001 2.07219 R46 2.94780 0.00000 0.00000 0.00000 0.00000 2.94780 R47 2.05897 0.00000 0.00000 0.00000 0.00000 2.05898 R48 2.06558 0.00000 0.00000 0.00000 0.00000 2.06558 R49 2.92978 0.00001 0.00000 0.00001 0.00001 2.92979 R50 2.07284 0.00000 0.00000 -0.00001 -0.00001 2.07284 R51 2.05897 0.00001 0.00000 0.00002 0.00002 2.05899 R52 2.06959 0.00000 0.00000 0.00000 0.00000 2.06959 R53 2.06967 0.00000 0.00000 0.00000 0.00000 2.06967 R54 2.07060 0.00000 0.00000 0.00000 0.00000 2.07060 R55 2.06911 0.00000 0.00000 0.00000 0.00000 2.06910 R56 2.06198 0.00000 0.00000 0.00001 0.00001 2.06199 A1 1.98291 0.00000 0.00000 0.00002 0.00002 1.98293 A2 1.79818 0.00000 0.00000 -0.00002 -0.00002 1.79816 A3 1.98608 0.00000 0.00000 0.00006 0.00006 1.98614 A4 1.81594 0.00000 0.00000 -0.00001 -0.00001 1.81593 A5 2.01547 0.00000 0.00000 0.00000 0.00000 2.01547 A6 1.83408 0.00000 0.00000 -0.00006 -0.00006 1.83403 A7 1.91500 -0.00001 0.00000 0.00005 0.00005 1.91505 A8 1.88848 -0.00001 0.00000 -0.00008 -0.00008 1.88840 A9 1.99934 0.00001 0.00000 0.00011 0.00011 1.99945 A10 1.87516 0.00001 0.00000 -0.00002 -0.00002 1.87514 A11 1.91626 0.00000 0.00000 -0.00001 -0.00001 1.91625 A12 1.86489 -0.00001 0.00000 -0.00006 -0.00006 1.86483 A13 1.98826 0.00000 0.00000 0.00003 0.00003 1.98828 A14 1.85589 0.00001 0.00000 0.00008 0.00008 1.85597 A15 1.90706 0.00000 0.00000 -0.00005 -0.00005 1.90702 A16 1.91124 -0.00001 0.00000 -0.00009 -0.00009 1.91114 A17 1.93719 0.00001 0.00000 0.00005 0.00005 1.93724 A18 1.85804 0.00000 0.00000 -0.00002 -0.00002 1.85802 A19 1.96765 0.00001 0.00000 0.00002 0.00002 1.96767 A20 1.92040 0.00000 0.00000 0.00008 0.00008 1.92048 A21 1.89891 0.00000 0.00000 0.00000 0.00000 1.89891 A22 1.88839 0.00000 0.00000 0.00008 0.00008 1.88846 A23 1.93053 -0.00001 0.00000 -0.00012 -0.00012 1.93041 A24 1.85464 0.00000 0.00000 -0.00005 -0.00005 1.85459 A25 1.99674 -0.00001 0.00000 -0.00011 -0.00011 1.99663 A26 1.91867 0.00001 0.00000 0.00014 0.00014 1.91880 A27 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A28 1.87525 0.00000 0.00000 -0.00004 -0.00004 1.87522 A29 1.90014 0.00001 0.00000 0.00009 0.00009 1.90022 A30 1.85261 -0.00001 0.00000 -0.00007 -0.00007 1.85254 A31 1.93485 0.00000 0.00000 -0.00009 -0.00009 1.93476 A32 1.88999 -0.00001 0.00000 -0.00003 -0.00003 1.88996 A33 1.96676 0.00000 0.00000 0.00004 0.00004 1.96680 A34 1.90021 0.00000 0.00000 0.00007 0.00007 1.90029 A35 1.80309 0.00000 0.00000 -0.00002 -0.00002 1.80307 A36 1.96744 0.00000 0.00000 0.00003 0.00003 1.96747 A37 1.92488 0.00000 0.00000 0.00003 0.00003 1.92492 A38 1.87708 0.00000 0.00000 0.00001 0.00001 1.87709 A39 1.87736 0.00000 0.00000 -0.00003 -0.00003 1.87733 A40 1.88185 0.00000 0.00000 0.00004 0.00004 1.88189 A41 1.95400 0.00000 0.00000 -0.00001 -0.00001 1.95399 A42 1.94748 0.00000 0.00000 -0.00004 -0.00004 1.94744 A43 1.72321 0.00000 0.00000 0.00004 0.00004 1.72325 A44 1.88539 0.00000 0.00000 0.00005 0.00005 1.88544 A45 1.91966 0.00000 0.00000 -0.00003 -0.00003 1.91962 A46 1.87223 0.00000 0.00000 0.00001 0.00001 1.87224 A47 1.93520 0.00000 0.00000 -0.00002 -0.00002 1.93519 A48 1.94536 0.00000 0.00000 0.00002 0.00002 1.94537 A49 1.90488 0.00000 0.00000 -0.00003 -0.00003 1.90486 A50 1.92711 0.00001 0.00000 0.00007 0.00007 1.92718 A51 1.94782 0.00000 0.00000 0.00002 0.00002 1.94785 A52 1.95088 0.00000 0.00000 -0.00004 -0.00004 1.95084 A53 1.87328 0.00000 0.00000 0.00001 0.00001 1.87329 A54 1.86775 0.00000 0.00000 -0.00006 -0.00006 1.86768 A55 1.89351 0.00000 0.00000 -0.00001 -0.00001 1.89350 A56 2.04333 -0.00001 0.00000 -0.00003 -0.00003 2.04330 A57 2.15924 0.00000 0.00000 0.00005 0.00005 2.15929 A58 2.06804 0.00001 0.00000 -0.00003 -0.00003 2.06801 A59 1.87737 0.00000 0.00000 -0.00002 -0.00002 1.87734 A60 1.94351 0.00000 0.00000 0.00005 0.00005 1.94356 A61 1.94525 0.00000 0.00000 0.00004 0.00004 1.94529 A62 1.92465 0.00000 0.00000 -0.00005 -0.00005 1.92460 A63 1.87023 0.00000 0.00000 0.00001 0.00001 1.87024 A64 1.90145 0.00000 0.00000 -0.00003 -0.00003 1.90143 A65 1.69780 0.00001 0.00000 0.00004 0.00004 1.69783 A66 1.66190 0.00000 0.00000 0.00000 0.00000 1.66190 A67 2.03226 -0.00001 0.00000 -0.00004 -0.00004 2.03222 A68 1.97516 0.00000 0.00000 0.00005 0.00005 1.97521 A69 1.99433 0.00000 0.00000 -0.00005 -0.00005 1.99428 A70 1.93042 0.00000 0.00000 -0.00001 -0.00001 1.93042 A71 1.86646 0.00001 0.00000 0.00004 0.00004 1.86651 A72 2.05738 0.00001 0.00000 0.00003 0.00003 2.05741 A73 1.80952 0.00000 0.00000 0.00002 0.00002 1.80954 A74 1.95204 0.00000 0.00000 0.00000 0.00000 1.95204 A75 1.85902 0.00000 0.00000 -0.00003 -0.00003 1.85899 A76 1.91110 -0.00001 0.00000 -0.00001 -0.00001 1.91109 A77 1.85935 0.00000 0.00000 -0.00001 -0.00001 1.85934 A78 2.22865 0.00000 0.00000 0.00001 0.00001 2.22866 A79 1.98588 0.00000 0.00000 0.00003 0.00003 1.98591 A80 2.05106 -0.00001 0.00000 -0.00003 -0.00003 2.05104 A81 2.14320 -0.00001 0.00000 -0.00007 -0.00007 2.14314 A82 1.86358 0.00000 0.00000 0.00005 0.00005 1.86363 A83 2.21739 0.00001 0.00000 0.00002 0.00002 2.21741 A84 1.96158 0.00000 0.00000 0.00003 0.00003 1.96161 A85 1.92197 0.00000 0.00000 -0.00004 -0.00004 1.92193 A86 1.80714 0.00000 0.00000 0.00000 0.00000 1.80714 A87 1.87153 0.00000 0.00000 0.00001 0.00001 1.87155 A88 1.95525 0.00000 0.00000 0.00003 0.00003 1.95528 A89 1.94758 0.00000 0.00000 -0.00003 -0.00003 1.94755 A90 1.94641 0.00000 0.00000 -0.00002 -0.00002 1.94639 A91 1.94633 0.00000 0.00000 -0.00002 -0.00002 1.94631 A92 1.81265 -0.00001 0.00000 -0.00004 -0.00004 1.81261 A93 1.88386 0.00000 0.00000 -0.00002 -0.00002 1.88384 A94 1.95127 0.00000 0.00000 0.00000 0.00000 1.95127 A95 1.92384 0.00001 0.00000 0.00009 0.00009 1.92394 A96 1.98112 -0.00001 0.00000 -0.00002 -0.00002 1.98110 A97 1.79157 0.00000 0.00000 0.00003 0.00003 1.79160 A98 1.92340 0.00000 0.00000 -0.00001 -0.00001 1.92339 A99 1.95540 0.00001 0.00000 0.00001 0.00001 1.95540 A100 1.86065 0.00000 0.00000 -0.00002 -0.00002 1.86063 A101 1.95380 0.00000 0.00000 0.00002 0.00002 1.95382 A102 1.97736 -0.00001 0.00000 -0.00004 -0.00004 1.97733 A103 1.91877 0.00000 0.00000 0.00002 0.00002 1.91879 A104 1.93080 0.00000 0.00000 0.00002 0.00002 1.93083 A105 1.87960 0.00000 0.00000 -0.00001 -0.00001 1.87959 A106 1.87543 0.00000 0.00000 0.00000 0.00000 1.87543 A107 1.87836 0.00000 0.00000 0.00001 0.00001 1.87838 A108 1.92452 0.00000 0.00000 -0.00001 -0.00001 1.92451 A109 1.91604 0.00000 0.00000 0.00003 0.00003 1.91606 A110 1.98209 0.00000 0.00000 0.00001 0.00001 1.98209 A111 1.88232 0.00000 0.00000 0.00000 0.00000 1.88231 A112 1.88062 0.00000 0.00000 -0.00001 -0.00001 1.88061 A113 1.87498 0.00000 0.00000 -0.00001 -0.00001 1.87497 D1 0.75315 0.00000 0.00000 -0.00006 -0.00006 0.75309 D2 2.79407 0.00000 0.00000 -0.00011 -0.00011 2.79397 D3 -1.41115 -0.00001 0.00000 -0.00017 -0.00017 -1.41133 D4 -1.19991 0.00000 0.00000 -0.00004 -0.00004 -1.19995 D5 0.84102 0.00000 0.00000 -0.00009 -0.00009 0.84093 D6 2.91897 0.00000 0.00000 -0.00015 -0.00015 2.91882 D7 3.10754 0.00000 0.00000 0.00001 0.00001 3.10755 D8 -1.13472 0.00000 0.00000 -0.00003 -0.00003 -1.13476 D9 0.94323 0.00000 0.00000 -0.00010 -0.00010 0.94314 D10 0.19993 0.00001 0.00000 0.00008 0.00008 0.20002 D11 -1.88356 0.00000 0.00000 0.00007 0.00007 -1.88349 D12 2.21113 0.00000 0.00000 0.00003 0.00003 2.21116 D13 2.14218 0.00000 0.00000 0.00006 0.00006 2.14224 D14 0.05869 0.00000 0.00000 0.00004 0.00004 0.05873 D15 -2.12981 0.00000 0.00000 0.00001 0.00001 -2.12980 D16 -2.14074 0.00000 0.00000 -0.00002 -0.00002 -2.14076 D17 2.05895 0.00000 0.00000 -0.00004 -0.00004 2.05892 D18 -0.12954 0.00000 0.00000 -0.00007 -0.00007 -0.12962 D19 -1.19638 0.00000 0.00000 0.00004 0.00004 -1.19633 D20 0.85144 0.00000 0.00000 0.00011 0.00011 0.85155 D21 2.95134 0.00000 0.00000 0.00006 0.00006 2.95140 D22 1.14286 0.00000 0.00000 0.00013 0.00013 1.14299 D23 -3.09251 0.00001 0.00000 0.00020 0.00020 -3.09231 D24 -0.99261 0.00001 0.00000 0.00014 0.00014 -0.99246 D25 3.13268 0.00000 0.00000 0.00007 0.00007 3.13276 D26 -1.10268 0.00000 0.00000 0.00014 0.00014 -1.10254 D27 0.99722 0.00000 0.00000 0.00009 0.00009 0.99731 D28 -1.06603 0.00000 0.00000 0.00028 0.00028 -1.06575 D29 1.04068 -0.00001 0.00000 0.00023 0.00023 1.04091 D30 3.03962 -0.00001 0.00000 0.00023 0.00023 3.03985 D31 -3.11530 0.00001 0.00000 0.00036 0.00036 -3.11493 D32 -1.00859 0.00000 0.00000 0.00032 0.00032 -1.00827 D33 0.99035 0.00000 0.00000 0.00031 0.00031 0.99067 D34 1.14599 0.00001 0.00000 0.00045 0.00045 1.14643 D35 -3.03049 0.00000 0.00000 0.00040 0.00040 -3.03009 D36 -1.03155 0.00000 0.00000 0.00040 0.00040 -1.03115 D37 2.22134 0.00001 0.00000 -0.00031 -0.00031 2.22103 D38 -1.99537 0.00000 0.00000 -0.00030 -0.00030 -1.99568 D39 0.06020 0.00000 0.00000 -0.00035 -0.00035 0.05984 D40 -1.74413 0.00000 0.00000 0.00037 0.00037 -1.74376 D41 2.37542 0.00001 0.00000 0.00023 0.00023 2.37565 D42 0.34703 0.00000 0.00000 0.00029 0.00029 0.34732 D43 0.33861 0.00000 0.00000 -0.00047 -0.00047 0.33814 D44 -1.77108 0.00000 0.00000 -0.00063 -0.00063 -1.77172 D45 2.48683 0.00000 0.00000 -0.00062 -0.00062 2.48621 D46 -1.73686 0.00000 0.00000 -0.00052 -0.00052 -1.73738 D47 2.43664 0.00000 0.00000 -0.00069 -0.00069 2.43595 D48 0.41137 0.00000 0.00000 -0.00067 -0.00067 0.41069 D49 2.49996 0.00000 0.00000 -0.00047 -0.00047 2.49948 D50 0.39026 0.00000 0.00000 -0.00064 -0.00064 0.38963 D51 -1.63501 0.00000 0.00000 -0.00062 -0.00062 -1.63563 D52 0.67864 0.00000 0.00000 0.00049 0.00049 0.67913 D53 -1.43280 0.00000 0.00000 0.00051 0.00051 -1.43229 D54 2.81949 0.00000 0.00000 0.00052 0.00052 2.82001 D55 2.80651 0.00000 0.00000 0.00066 0.00066 2.80717 D56 0.69506 0.00000 0.00000 0.00068 0.00068 0.69575 D57 -1.33583 0.00000 0.00000 0.00069 0.00069 -1.33514 D58 -1.45185 0.00000 0.00000 0.00057 0.00057 -1.45128 D59 2.71989 0.00000 0.00000 0.00060 0.00060 2.72048 D60 0.68899 0.00000 0.00000 0.00061 0.00061 0.68960 D61 -0.95227 0.00000 0.00000 -0.00028 -0.00028 -0.95255 D62 1.12507 -0.00001 0.00000 -0.00033 -0.00033 1.12475 D63 -3.06323 0.00000 0.00000 -0.00027 -0.00027 -3.06350 D64 1.18299 0.00000 0.00000 -0.00021 -0.00021 1.18279 D65 -3.02285 0.00000 0.00000 -0.00025 -0.00025 -3.02310 D66 -0.92797 0.00000 0.00000 -0.00020 -0.00020 -0.92817 D67 -3.10094 0.00000 0.00000 -0.00027 -0.00027 -3.10121 D68 -1.02360 0.00000 0.00000 -0.00032 -0.00032 -1.02392 D69 1.07128 0.00000 0.00000 -0.00026 -0.00026 1.07102 D70 1.02617 0.00000 0.00000 -0.00040 -0.00040 1.02578 D71 3.10820 0.00000 0.00000 -0.00032 -0.00032 3.10788 D72 -1.05088 0.00000 0.00000 -0.00034 -0.00034 -1.05122 D73 -1.07900 0.00000 0.00000 -0.00031 -0.00031 -1.07931 D74 1.00303 0.00000 0.00000 -0.00024 -0.00024 1.00279 D75 3.12713 0.00000 0.00000 -0.00026 -0.00026 3.12688 D76 -3.06892 0.00000 0.00000 -0.00035 -0.00035 -3.06927 D77 -0.98689 0.00000 0.00000 -0.00027 -0.00028 -0.98716 D78 1.13722 0.00000 0.00000 -0.00029 -0.00029 1.13692 D79 -1.20007 -0.00001 0.00000 -0.00004 -0.00004 -1.20010 D80 2.11422 -0.00001 0.00000 0.00004 0.00004 2.11426 D81 0.88910 0.00000 0.00000 -0.00013 -0.00013 0.88897 D82 -2.07979 0.00000 0.00000 -0.00005 -0.00005 -2.07985 D83 2.93731 0.00000 0.00000 -0.00004 -0.00004 2.93727 D84 -0.03158 0.00000 0.00000 0.00003 0.00003 -0.03155 D85 2.07954 0.00000 0.00000 -0.00002 -0.00002 2.07952 D86 -0.85459 0.00000 0.00000 -0.00005 -0.00005 -0.85464 D87 -0.03780 0.00000 0.00000 -0.00004 -0.00004 -0.03784 D88 -2.97194 0.00000 0.00000 -0.00007 -0.00007 -2.97200 D89 -2.14885 0.00000 0.00000 -0.00005 -0.00005 -2.14890 D90 1.20020 0.00000 0.00000 -0.00008 -0.00008 1.20013 D91 -0.55857 0.00000 0.00000 0.00029 0.00029 -0.55828 D92 1.55577 0.00000 0.00000 0.00028 0.00028 1.55605 D93 -2.65769 0.00000 0.00000 0.00023 0.00023 -2.65745 D94 0.86266 -0.00001 0.00000 -0.00014 -0.00014 0.86251 D95 -1.24801 0.00000 0.00000 -0.00009 -0.00009 -1.24810 D96 2.90789 0.00000 0.00000 -0.00012 -0.00012 2.90777 D97 -1.24199 0.00000 0.00000 -0.00012 -0.00012 -1.24211 D98 2.93053 0.00000 0.00000 -0.00007 -0.00007 2.93046 D99 0.80325 0.00000 0.00000 -0.00010 -0.00010 0.80314 D100 2.91527 0.00000 0.00000 -0.00009 -0.00009 2.91519 D101 0.80461 0.00000 0.00000 -0.00004 -0.00004 0.80457 D102 -1.32268 0.00000 0.00000 -0.00007 -0.00007 -1.32274 D103 -2.25767 0.00000 0.00000 0.00009 0.00009 -2.25758 D104 1.97705 0.00000 0.00000 0.00010 0.00010 1.97716 D105 -0.01958 0.00000 0.00000 0.00010 0.00010 -0.01948 D106 1.05890 0.00000 0.00000 0.00017 0.00017 1.05907 D107 -0.98955 0.00000 0.00000 0.00018 0.00018 -0.98938 D108 -2.98618 0.00000 0.00000 0.00018 0.00018 -2.98601 D109 -0.74713 0.00000 0.00000 -0.00012 -0.00012 -0.74725 D110 1.37534 0.00000 0.00000 -0.00010 -0.00010 1.37524 D111 -2.84065 0.00000 0.00000 -0.00016 -0.00016 -2.84081 D112 1.95335 0.00000 0.00000 0.00011 0.00011 1.95347 D113 -0.84842 0.00000 0.00000 0.00009 0.00009 -0.84833 D114 -0.14837 0.00001 0.00000 0.00019 0.00019 -0.14818 D115 -2.95014 0.00001 0.00000 0.00016 0.00016 -2.94998 D116 -2.32175 0.00000 0.00000 0.00012 0.00012 -2.32163 D117 1.15966 0.00000 0.00000 0.00010 0.00010 1.15976 D118 -1.24404 -0.00001 0.00000 -0.00001 -0.00001 -1.24405 D119 0.87005 0.00000 0.00000 0.00001 0.00001 0.87006 D120 2.95373 0.00000 0.00000 0.00004 0.00004 2.95378 D121 0.88728 -0.00001 0.00000 -0.00008 -0.00008 0.88720 D122 3.00137 -0.00001 0.00000 -0.00006 -0.00006 3.00131 D123 -1.19813 -0.00001 0.00000 -0.00003 -0.00003 -1.19816 D124 2.99437 -0.00001 0.00000 -0.00006 -0.00006 2.99431 D125 -1.17472 0.00000 0.00000 -0.00004 -0.00004 -1.17476 D126 0.90897 0.00000 0.00000 -0.00001 -0.00001 0.90896 D127 0.93137 0.00000 0.00000 0.00014 0.00014 0.93151 D128 3.03523 0.00000 0.00000 0.00011 0.00011 3.03534 D129 -1.17578 0.00000 0.00000 0.00015 0.00015 -1.17563 D130 -0.98170 0.00000 0.00000 0.00021 0.00021 -0.98150 D131 1.12216 0.00000 0.00000 0.00017 0.00017 1.12233 D132 -3.08885 0.00000 0.00000 0.00021 0.00021 -3.08863 D133 -3.12395 0.00000 0.00000 0.00021 0.00021 -3.12375 D134 -1.02010 0.00000 0.00000 0.00018 0.00018 -1.01992 D135 1.05208 0.00000 0.00000 0.00022 0.00022 1.05230 D136 -2.93002 0.00000 0.00000 -0.00010 -0.00010 -2.93013 D137 1.28169 0.00000 0.00000 -0.00011 -0.00011 1.28158 D138 -0.81747 0.00000 0.00000 -0.00012 -0.00012 -0.81759 D139 -1.08934 0.00000 0.00000 -0.00009 -0.00009 -1.08943 D140 3.12237 0.00000 0.00000 -0.00009 -0.00009 3.12228 D141 1.02321 0.00000 0.00000 -0.00010 -0.00010 1.02311 D142 1.09223 0.00000 0.00000 -0.00012 -0.00012 1.09212 D143 -0.97924 0.00000 0.00000 -0.00012 -0.00012 -0.97936 D144 -3.07840 0.00000 0.00000 -0.00013 -0.00013 -3.07853 D145 1.27271 0.00000 0.00000 -0.00009 -0.00009 1.27261 D146 -0.74669 0.00000 0.00000 -0.00012 -0.00012 -0.74681 D147 -2.88962 -0.00001 0.00000 -0.00014 -0.00014 -2.88975 D148 -2.98868 0.00001 0.00000 -0.00008 -0.00008 -2.98876 D149 1.27511 0.00000 0.00000 -0.00011 -0.00011 1.27500 D150 -0.86782 0.00000 0.00000 -0.00012 -0.00012 -0.86794 D151 -0.98461 0.00000 0.00000 -0.00010 -0.00010 -0.98472 D152 -3.00401 0.00000 0.00000 -0.00013 -0.00013 -3.00414 D153 1.13625 0.00000 0.00000 -0.00015 -0.00015 1.13610 D154 -2.58702 0.00000 0.00000 -0.00014 -0.00014 -2.58716 D155 0.14322 0.00000 0.00000 -0.00011 -0.00011 0.14312 D156 0.34041 0.00000 0.00000 -0.00010 -0.00010 0.34031 D157 3.07066 0.00000 0.00000 -0.00007 -0.00007 3.07059 D158 2.61715 0.00000 0.00000 -0.00010 -0.00010 2.61705 D159 -1.58071 0.00000 0.00000 -0.00009 -0.00009 -1.58080 D160 0.50365 -0.00001 0.00000 -0.00015 -0.00015 0.50350 D161 -0.16576 0.00000 0.00000 -0.00010 -0.00010 -0.16586 D162 1.91957 0.00000 0.00000 -0.00010 -0.00010 1.91947 D163 -2.27925 0.00000 0.00000 -0.00016 -0.00016 -2.27941 D164 2.18041 0.00000 0.00000 0.00011 0.00011 2.18052 D165 -1.99526 0.00000 0.00000 0.00006 0.00006 -1.99520 D166 0.07625 0.00000 0.00000 0.00014 0.00014 0.07639 D167 0.06265 0.00000 0.00000 0.00006 0.00006 0.06271 D168 2.17017 0.00000 0.00000 0.00001 0.00001 2.17018 D169 -2.04151 0.00000 0.00000 0.00009 0.00009 -2.04142 D170 -2.03607 0.00000 0.00000 0.00004 0.00004 -2.03603 D171 0.07144 0.00000 0.00000 -0.00001 -0.00001 0.07144 D172 2.14295 0.00000 0.00000 0.00007 0.00007 2.14303 D173 -0.60264 0.00000 0.00000 -0.00010 -0.00010 -0.60275 D174 1.52898 -0.00001 0.00000 -0.00011 -0.00011 1.52887 D175 -2.66500 0.00000 0.00000 -0.00011 -0.00011 -2.66512 D176 -2.70352 0.00000 0.00000 -0.00006 -0.00006 -2.70358 D177 -0.57190 0.00000 0.00000 -0.00006 -0.00006 -0.57196 D178 1.51731 0.00000 0.00000 -0.00007 -0.00007 1.51724 D179 1.48425 0.00000 0.00000 -0.00010 -0.00010 1.48415 D180 -2.66731 -0.00001 0.00000 -0.00010 -0.00010 -2.66741 D181 -0.57811 0.00000 0.00000 -0.00011 -0.00011 -0.57822 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001403 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-4.082909D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5621 -DE/DX = 0.0 ! ! R2 R(1,6) 1.6088 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,8) 1.5498 -DE/DX = 0.0 ! ! R5 R(2,3) 1.542 -DE/DX = 0.0 ! ! R6 R(2,9) 1.8889 -DE/DX = 0.0 ! ! R7 R(2,20) 1.8713 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5447 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0924 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5344 -DE/DX = 0.0 ! ! R12 R(4,13) 1.095 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0949 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5566 -DE/DX = 0.0 ! ! R15 R(5,15) 1.0909 -DE/DX = 0.0 ! ! R16 R(5,16) 1.0968 -DE/DX = 0.0 ! ! R17 R(6,17) 1.5395 -DE/DX = 0.0 ! ! R18 R(6,18) 1.5646 -DE/DX = 0.0 ! ! R19 R(8,30) 1.0911 -DE/DX = 0.0 ! ! R20 R(8,31) 1.0951 -DE/DX = 0.0 ! ! R21 R(8,32) 1.5007 -DE/DX = 0.0 ! ! R22 R(9,10) 1.8354 -DE/DX = 0.0 ! ! R23 R(10,19) 1.523 -DE/DX = 0.0 ! ! R24 R(10,22) 1.0926 -DE/DX = 0.0 ! ! R25 R(10,23) 1.0942 -DE/DX = 0.0 ! ! R26 R(17,26) 1.0932 -DE/DX = 0.0 ! ! R27 R(17,29) 1.0947 -DE/DX = 0.0 ! ! R28 R(17,35) 1.0925 -DE/DX = 0.0 ! ! R29 R(18,27) 1.2245 -DE/DX = 0.0 ! ! R30 R(18,28) 1.5446 -DE/DX = 0.0 ! ! R31 R(19,20) 1.8312 -DE/DX = 0.0 ! ! R32 R(19,24) 1.0925 -DE/DX = 0.0 ! ! R33 R(19,25) 1.094 -DE/DX = 0.0 ! ! R34 R(21,33) 1.5255 -DE/DX = 0.0 ! ! R35 R(21,42) 1.5743 -DE/DX = 0.0 ! ! R36 R(21,46) 1.5315 -DE/DX = 0.0 ! ! R37 R(21,50) 1.5477 -DE/DX = 0.0 ! ! R38 R(28,42) 1.5642 -DE/DX = 0.0 ! ! R39 R(28,43) 1.0973 -DE/DX = 0.0 ! ! R40 R(28,44) 1.0887 -DE/DX = 0.0 ! ! R41 R(32,33) 1.3398 -DE/DX = 0.0 ! ! R42 R(32,34) 1.0893 -DE/DX = 0.0 ! ! R43 R(33,36) 1.5178 -DE/DX = 0.0 ! ! R44 R(36,37) 1.0892 -DE/DX = 0.0 ! ! R45 R(36,38) 1.0966 -DE/DX = 0.0 ! ! R46 R(36,39) 1.5599 -DE/DX = 0.0 ! ! R47 R(39,40) 1.0896 -DE/DX = 0.0 ! ! R48 R(39,41) 1.0931 -DE/DX = 0.0 ! ! R49 R(39,42) 1.5504 -DE/DX = 0.0 ! ! R50 R(42,45) 1.0969 -DE/DX = 0.0 ! ! R51 R(46,47) 1.0896 -DE/DX = 0.0 ! ! R52 R(46,48) 1.0952 -DE/DX = 0.0 ! ! R53 R(46,49) 1.0952 -DE/DX = 0.0 ! ! R54 R(50,51) 1.0957 -DE/DX = 0.0 ! ! R55 R(50,52) 1.0949 -DE/DX = 0.0 ! ! R56 R(50,53) 1.0912 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.6122 -DE/DX = 0.0 ! ! A2 A(2,1,7) 103.028 -DE/DX = 0.0 ! ! A3 A(2,1,8) 113.7939 -DE/DX = 0.0 ! ! A4 A(6,1,7) 104.0458 -DE/DX = 0.0 ! ! A5 A(6,1,8) 115.478 -DE/DX = 0.0 ! ! A6 A(7,1,8) 105.0852 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.7216 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.2019 -DE/DX = 0.0 ! ! A9 A(1,2,20) 114.5537 -DE/DX = 0.0 ! ! A10 A(3,2,9) 107.4386 -DE/DX = 0.0 ! ! A11 A(3,2,20) 109.7936 -DE/DX = 0.0 ! ! A12 A(9,2,20) 106.85 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.9187 -DE/DX = 0.0 ! ! A14 A(2,3,11) 106.3347 -DE/DX = 0.0 ! ! A15 A(2,3,12) 109.2667 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.506 -DE/DX = 0.0 ! ! A17 A(4,3,12) 110.9928 -DE/DX = 0.0 ! ! A18 A(11,3,12) 106.4577 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.7381 -DE/DX = 0.0 ! ! A20 A(3,4,13) 110.0308 -DE/DX = 0.0 ! ! A21 A(3,4,14) 108.7995 -DE/DX = 0.0 ! ! A22 A(5,4,13) 108.1967 -DE/DX = 0.0 ! ! A23 A(5,4,14) 110.6114 -DE/DX = 0.0 ! ! A24 A(13,4,14) 106.2633 -DE/DX = 0.0 ! ! A25 A(4,5,6) 114.4049 -DE/DX = 0.0 ! ! A26 A(4,5,15) 109.9316 -DE/DX = 0.0 ! ! A27 A(4,5,16) 109.6987 -DE/DX = 0.0 ! ! A28 A(6,5,15) 107.4442 -DE/DX = 0.0 ! ! A29 A(6,5,16) 108.8698 -DE/DX = 0.0 ! ! A30 A(15,5,16) 106.147 -DE/DX = 0.0 ! ! A31 A(1,6,5) 110.8586 -DE/DX = 0.0 ! ! A32 A(1,6,17) 108.2886 -DE/DX = 0.0 ! ! A33 A(1,6,18) 112.687 -DE/DX = 0.0 ! ! A34 A(5,6,17) 108.8743 -DE/DX = 0.0 ! ! A35 A(5,6,18) 103.3093 -DE/DX = 0.0 ! ! A36 A(17,6,18) 112.726 -DE/DX = 0.0 ! ! A37 A(1,8,30) 110.2877 -DE/DX = 0.0 ! ! A38 A(1,8,31) 107.5488 -DE/DX = 0.0 ! ! A39 A(1,8,32) 107.5648 -DE/DX = 0.0 ! ! A40 A(30,8,31) 107.8222 -DE/DX = 0.0 ! ! A41 A(30,8,32) 111.9561 -DE/DX = 0.0 ! ! A42 A(31,8,32) 111.5824 -DE/DX = 0.0 ! ! A43 A(2,9,10) 98.7324 -DE/DX = 0.0 ! ! A44 A(9,10,19) 108.0246 -DE/DX = 0.0 ! ! A45 A(9,10,22) 109.9882 -DE/DX = 0.0 ! ! A46 A(9,10,23) 107.271 -DE/DX = 0.0 ! ! A47 A(19,10,22) 110.8791 -DE/DX = 0.0 ! ! A48 A(19,10,23) 111.4609 -DE/DX = 0.0 ! ! A49 A(22,10,23) 109.1417 -DE/DX = 0.0 ! ! A50 A(6,17,26) 110.4151 -DE/DX = 0.0 ! ! A51 A(6,17,29) 111.6021 -DE/DX = 0.0 ! ! A52 A(6,17,35) 111.777 -DE/DX = 0.0 ! ! A53 A(26,17,29) 107.3313 -DE/DX = 0.0 ! ! A54 A(26,17,35) 107.0141 -DE/DX = 0.0 ! ! A55 A(29,17,35) 108.4901 -DE/DX = 0.0 ! ! A56 A(6,18,27) 117.0744 -DE/DX = 0.0 ! ! A57 A(6,18,28) 123.7151 -DE/DX = 0.0 ! ! A58 A(27,18,28) 118.4898 -DE/DX = 0.0 ! ! A59 A(10,19,20) 107.5652 -DE/DX = 0.0 ! ! A60 A(10,19,24) 111.3549 -DE/DX = 0.0 ! ! A61 A(10,19,25) 111.4545 -DE/DX = 0.0 ! ! A62 A(20,19,24) 110.2745 -DE/DX = 0.0 ! ! A63 A(20,19,25) 107.1561 -DE/DX = 0.0 ! ! A64 A(24,19,25) 108.9452 -DE/DX = 0.0 ! ! A65 A(2,20,19) 97.2767 -DE/DX = 0.0 ! ! A66 A(33,21,42) 95.2198 -DE/DX = 0.0 ! ! A67 A(33,21,46) 116.4399 -DE/DX = 0.0 ! ! A68 A(33,21,50) 113.1685 -DE/DX = 0.0 ! ! A69 A(42,21,46) 114.2665 -DE/DX = 0.0 ! ! A70 A(42,21,50) 110.605 -DE/DX = 0.0 ! ! A71 A(46,21,50) 106.9405 -DE/DX = 0.0 ! ! A72 A(18,28,42) 117.8792 -DE/DX = 0.0 ! ! A73 A(18,28,43) 103.6781 -DE/DX = 0.0 ! ! A74 A(18,28,44) 111.8439 -DE/DX = 0.0 ! ! A75 A(42,28,43) 106.514 -DE/DX = 0.0 ! ! A76 A(42,28,44) 109.4981 -DE/DX = 0.0 ! ! A77 A(43,28,44) 106.5327 -DE/DX = 0.0 ! ! A78 A(8,32,33) 127.6923 -DE/DX = 0.0 ! ! A79 A(8,32,34) 113.7827 -DE/DX = 0.0 ! ! A80 A(33,32,34) 117.5172 -DE/DX = 0.0 ! ! A81 A(21,33,32) 122.7964 -DE/DX = 0.0 ! ! A82 A(21,33,36) 106.7754 -DE/DX = 0.0 ! ! A83 A(32,33,36) 127.0471 -DE/DX = 0.0 ! ! A84 A(33,36,37) 112.3902 -DE/DX = 0.0 ! ! A85 A(33,36,38) 110.1207 -DE/DX = 0.0 ! ! A86 A(33,36,39) 103.5414 -DE/DX = 0.0 ! ! A87 A(37,36,38) 107.231 -DE/DX = 0.0 ! ! A88 A(37,36,39) 112.0273 -DE/DX = 0.0 ! ! A89 A(38,36,39) 111.5882 -DE/DX = 0.0 ! ! A90 A(36,39,40) 111.5208 -DE/DX = 0.0 ! ! A91 A(36,39,41) 111.5164 -DE/DX = 0.0 ! ! A92 A(36,39,42) 103.8572 -DE/DX = 0.0 ! ! A93 A(40,39,41) 107.9374 -DE/DX = 0.0 ! ! A94 A(40,39,42) 111.7997 -DE/DX = 0.0 ! ! A95 A(41,39,42) 110.2281 -DE/DX = 0.0 ! ! A96 A(21,42,28) 113.5097 -DE/DX = 0.0 ! ! A97 A(21,42,39) 102.6494 -DE/DX = 0.0 ! ! A98 A(21,42,45) 110.2027 -DE/DX = 0.0 ! ! A99 A(28,42,39) 112.036 -DE/DX = 0.0 ! ! A100 A(28,42,45) 106.6074 -DE/DX = 0.0 ! ! A101 A(39,42,45) 111.9444 -DE/DX = 0.0 ! ! A102 A(21,46,47) 113.2947 -DE/DX = 0.0 ! ! A103 A(21,46,48) 109.9376 -DE/DX = 0.0 ! ! A104 A(21,46,49) 110.6267 -DE/DX = 0.0 ! ! A105 A(47,46,48) 107.6934 -DE/DX = 0.0 ! ! A106 A(47,46,49) 107.4544 -DE/DX = 0.0 ! ! A107 A(48,46,49) 107.6224 -DE/DX = 0.0 ! ! A108 A(21,50,51) 110.2668 -DE/DX = 0.0 ! ! A109 A(21,50,52) 109.7808 -DE/DX = 0.0 ! ! A110 A(21,50,53) 113.5652 -DE/DX = 0.0 ! ! A111 A(51,50,52) 107.8488 -DE/DX = 0.0 ! ! A112 A(51,50,53) 107.7517 -DE/DX = 0.0 ! ! A113 A(52,50,53) 107.4286 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.1523 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 160.0887 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -80.8532 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -68.7496 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 48.1867 -DE/DX = 0.0 ! ! D6 D(7,1,2,20) 167.2449 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 178.0488 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -65.0149 -DE/DX = 0.0 ! ! D9 D(8,1,2,20) 54.0433 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 11.4553 -DE/DX = 0.0 ! ! D11 D(2,1,6,17) -107.9201 -DE/DX = 0.0 ! ! D12 D(2,1,6,18) 126.6884 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) 122.738 -DE/DX = 0.0 ! ! D14 D(7,1,6,17) 3.3627 -DE/DX = 0.0 ! ! D15 D(7,1,6,18) -122.0288 -DE/DX = 0.0 ! ! D16 D(8,1,6,5) -122.6553 -DE/DX = 0.0 ! ! D17 D(8,1,6,17) 117.9694 -DE/DX = 0.0 ! ! D18 D(8,1,6,18) -7.4221 -DE/DX = 0.0 ! ! D19 D(2,1,8,30) -68.5473 -DE/DX = 0.0 ! ! D20 D(2,1,8,31) 48.784 -DE/DX = 0.0 ! ! D21 D(2,1,8,32) 169.0996 -DE/DX = 0.0 ! ! D22 D(6,1,8,30) 65.4808 -DE/DX = 0.0 ! ! D23 D(6,1,8,31) -177.1878 -DE/DX = 0.0 ! ! D24 D(6,1,8,32) -56.8723 -DE/DX = 0.0 ! ! D25 D(7,1,8,30) 179.4896 -DE/DX = 0.0 ! ! D26 D(7,1,8,31) -63.179 -DE/DX = 0.0 ! ! D27 D(7,1,8,32) 57.1365 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) -61.079 -DE/DX = 0.0 ! ! D29 D(1,2,3,11) 59.6266 -DE/DX = 0.0 ! ! D30 D(1,2,3,12) 174.1575 -DE/DX = 0.0 ! ! D31 D(9,2,3,4) -178.4934 -DE/DX = 0.0 ! ! D32 D(9,2,3,11) -57.7878 -DE/DX = 0.0 ! ! D33 D(9,2,3,12) 56.7431 -DE/DX = 0.0 ! ! D34 D(20,2,3,4) 65.6601 -DE/DX = 0.0 ! ! D35 D(20,2,3,11) -173.6343 -DE/DX = 0.0 ! ! D36 D(20,2,3,12) -59.1034 -DE/DX = 0.0 ! ! D37 D(1,2,9,10) 127.2733 -DE/DX = 0.0 ! ! D38 D(3,2,9,10) -114.3265 -DE/DX = 0.0 ! ! D39 D(20,2,9,10) 3.449 -DE/DX = 0.0 ! ! D40 D(1,2,20,19) -99.9314 -DE/DX = 0.0 ! ! D41 D(3,2,20,19) 136.1015 -DE/DX = 0.0 ! ! D42 D(9,2,20,19) 19.8833 -DE/DX = 0.0 ! ! D43 D(2,3,4,5) 19.4009 -DE/DX = 0.0 ! ! D44 D(2,3,4,13) -101.4755 -DE/DX = 0.0 ! ! D45 D(2,3,4,14) 142.485 -DE/DX = 0.0 ! ! D46 D(11,3,4,5) -99.5145 -DE/DX = 0.0 ! ! D47 D(11,3,4,13) 139.6091 -DE/DX = 0.0 ! ! D48 D(11,3,4,14) 23.5696 -DE/DX = 0.0 ! ! D49 D(12,3,4,5) 143.2369 -DE/DX = 0.0 ! ! D50 D(12,3,4,13) 22.3605 -DE/DX = 0.0 ! ! D51 D(12,3,4,14) -93.679 -DE/DX = 0.0 ! ! D52 D(3,4,5,6) 38.8833 -DE/DX = 0.0 ! ! D53 D(3,4,5,15) -82.0937 -DE/DX = 0.0 ! ! D54 D(3,4,5,16) 161.5446 -DE/DX = 0.0 ! ! D55 D(13,4,5,6) 160.8011 -DE/DX = 0.0 ! ! D56 D(13,4,5,15) 39.8242 -DE/DX = 0.0 ! ! D57 D(13,4,5,16) -76.5375 -DE/DX = 0.0 ! ! D58 D(14,4,5,6) -83.185 -DE/DX = 0.0 ! ! D59 D(14,4,5,15) 155.838 -DE/DX = 0.0 ! ! D60 D(14,4,5,16) 39.4763 -DE/DX = 0.0 ! ! D61 D(4,5,6,1) -54.561 -DE/DX = 0.0 ! ! D62 D(4,5,6,17) 64.462 -DE/DX = 0.0 ! ! D63 D(4,5,6,18) -175.5102 -DE/DX = 0.0 ! ! D64 D(15,5,6,1) 67.7805 -DE/DX = 0.0 ! ! D65 D(15,5,6,17) -173.1965 -DE/DX = 0.0 ! ! D66 D(15,5,6,18) -53.1687 -DE/DX = 0.0 ! ! D67 D(16,5,6,1) -177.671 -DE/DX = 0.0 ! ! D68 D(16,5,6,17) -58.6479 -DE/DX = 0.0 ! ! D69 D(16,5,6,18) 61.3799 -DE/DX = 0.0 ! ! D70 D(1,6,17,26) 58.7954 -DE/DX = 0.0 ! ! D71 D(1,6,17,29) 178.0869 -DE/DX = 0.0 ! ! D72 D(1,6,17,35) -60.2109 -DE/DX = 0.0 ! ! D73 D(5,6,17,26) -61.8221 -DE/DX = 0.0 ! ! D74 D(5,6,17,29) 57.4694 -DE/DX = 0.0 ! ! D75 D(5,6,17,35) 179.1716 -DE/DX = 0.0 ! ! D76 D(18,6,17,26) -175.836 -DE/DX = 0.0 ! ! D77 D(18,6,17,29) -56.5446 -DE/DX = 0.0 ! ! D78 D(18,6,17,35) 65.1576 -DE/DX = 0.0 ! ! D79 D(1,6,18,27) -68.7589 -DE/DX = 0.0 ! ! D80 D(1,6,18,28) 121.1361 -DE/DX = 0.0 ! ! D81 D(5,6,18,27) 50.9417 -DE/DX = 0.0 ! ! D82 D(5,6,18,28) -119.1633 -DE/DX = 0.0 ! ! D83 D(17,6,18,27) 168.2955 -DE/DX = 0.0 ! ! D84 D(17,6,18,28) -1.8095 -DE/DX = 0.0 ! ! D85 D(1,8,32,33) 119.149 -DE/DX = 0.0 ! ! D86 D(1,8,32,34) -48.9646 -DE/DX = 0.0 ! ! D87 D(30,8,32,33) -2.1659 -DE/DX = 0.0 ! ! D88 D(30,8,32,34) -170.2795 -DE/DX = 0.0 ! ! D89 D(31,8,32,33) -123.1198 -DE/DX = 0.0 ! ! D90 D(31,8,32,34) 68.7666 -DE/DX = 0.0 ! ! D91 D(2,9,10,19) -32.0039 -DE/DX = 0.0 ! ! D92 D(2,9,10,22) 89.1389 -DE/DX = 0.0 ! ! D93 D(2,9,10,23) -152.2744 -DE/DX = 0.0 ! ! D94 D(9,10,19,20) 49.4267 -DE/DX = 0.0 ! ! D95 D(9,10,19,24) -71.5057 -DE/DX = 0.0 ! ! D96 D(9,10,19,25) 166.61 -DE/DX = 0.0 ! ! D97 D(22,10,19,20) -71.1607 -DE/DX = 0.0 ! ! D98 D(22,10,19,24) 167.9069 -DE/DX = 0.0 ! ! D99 D(22,10,19,25) 46.0226 -DE/DX = 0.0 ! ! D100 D(23,10,19,20) 167.0329 -DE/DX = 0.0 ! ! D101 D(23,10,19,24) 46.1006 -DE/DX = 0.0 ! ! D102 D(23,10,19,25) -75.7837 -DE/DX = 0.0 ! ! D103 D(6,18,28,42) -129.3552 -DE/DX = 0.0 ! ! D104 D(6,18,28,43) 113.2769 -DE/DX = 0.0 ! ! D105 D(6,18,28,44) -1.1216 -DE/DX = 0.0 ! ! D106 D(27,18,28,42) 60.6708 -DE/DX = 0.0 ! ! D107 D(27,18,28,43) -56.6972 -DE/DX = 0.0 ! ! D108 D(27,18,28,44) -171.0957 -DE/DX = 0.0 ! ! D109 D(10,19,20,2) -42.8076 -DE/DX = 0.0 ! ! D110 D(24,19,20,2) 78.8011 -DE/DX = 0.0 ! ! D111 D(25,19,20,2) -162.7572 -DE/DX = 0.0 ! ! D112 D(42,21,33,32) 111.9189 -DE/DX = 0.0 ! ! D113 D(42,21,33,36) -48.611 -DE/DX = 0.0 ! ! D114 D(46,21,33,32) -8.5009 -DE/DX = 0.0 ! ! D115 D(46,21,33,36) -169.0308 -DE/DX = 0.0 ! ! D116 D(50,21,33,32) -133.0263 -DE/DX = 0.0 ! ! D117 D(50,21,33,36) 66.4438 -DE/DX = 0.0 ! ! D118 D(33,21,42,28) -71.2785 -DE/DX = 0.0 ! ! D119 D(33,21,42,39) 49.8501 -DE/DX = 0.0 ! ! D120 D(33,21,42,45) 169.2365 -DE/DX = 0.0 ! ! D121 D(46,21,42,28) 50.8373 -DE/DX = 0.0 ! ! D122 D(46,21,42,39) 171.9659 -DE/DX = 0.0 ! ! D123 D(46,21,42,45) -68.6477 -DE/DX = 0.0 ! ! D124 D(50,21,42,28) 171.565 -DE/DX = 0.0 ! ! D125 D(50,21,42,39) -67.3065 -DE/DX = 0.0 ! ! D126 D(50,21,42,45) 52.08 -DE/DX = 0.0 ! ! D127 D(33,21,46,47) 53.3636 -DE/DX = 0.0 ! ! D128 D(33,21,46,48) 173.9058 -DE/DX = 0.0 ! ! D129 D(33,21,46,49) -67.367 -DE/DX = 0.0 ! ! D130 D(42,21,46,47) -56.2473 -DE/DX = 0.0 ! ! D131 D(42,21,46,48) 64.2949 -DE/DX = 0.0 ! ! D132 D(42,21,46,49) -176.9779 -DE/DX = 0.0 ! ! D133 D(50,21,46,47) -178.9894 -DE/DX = 0.0 ! ! D134 D(50,21,46,48) -58.4472 -DE/DX = 0.0 ! ! D135 D(50,21,46,49) 60.28 -DE/DX = 0.0 ! ! D136 D(33,21,50,51) -167.878 -DE/DX = 0.0 ! ! D137 D(33,21,50,52) 73.4353 -DE/DX = 0.0 ! ! D138 D(33,21,50,53) -46.8378 -DE/DX = 0.0 ! ! D139 D(42,21,50,51) -62.4148 -DE/DX = 0.0 ! ! D140 D(42,21,50,52) 178.8985 -DE/DX = 0.0 ! ! D141 D(42,21,50,53) 58.6254 -DE/DX = 0.0 ! ! D142 D(46,21,50,51) 62.5804 -DE/DX = 0.0 ! ! D143 D(46,21,50,52) -56.1064 -DE/DX = 0.0 ! ! D144 D(46,21,50,53) -176.3794 -DE/DX = 0.0 ! ! D145 D(18,28,42,21) 72.9208 -DE/DX = 0.0 ! ! D146 D(18,28,42,39) -42.782 -DE/DX = 0.0 ! ! D147 D(18,28,42,45) -165.5628 -DE/DX = 0.0 ! ! D148 D(43,28,42,21) -171.2388 -DE/DX = 0.0 ! ! D149 D(43,28,42,39) 73.0584 -DE/DX = 0.0 ! ! D150 D(43,28,42,45) -49.7224 -DE/DX = 0.0 ! ! D151 D(44,28,42,21) -56.4143 -DE/DX = 0.0 ! ! D152 D(44,28,42,39) -172.117 -DE/DX = 0.0 ! ! D153 D(44,28,42,45) 65.1021 -DE/DX = 0.0 ! ! D154 D(8,32,33,21) -148.2255 -DE/DX = 0.0 ! ! D155 D(8,32,33,36) 8.2062 -DE/DX = 0.0 ! ! D156 D(34,32,33,21) 19.5042 -DE/DX = 0.0 ! ! D157 D(34,32,33,36) 175.9359 -DE/DX = 0.0 ! ! D158 D(21,33,36,37) 149.9514 -DE/DX = 0.0 ! ! D159 D(21,33,36,38) -90.568 -DE/DX = 0.0 ! ! D160 D(21,33,36,39) 28.8572 -DE/DX = 0.0 ! ! D161 D(32,33,36,37) -9.4972 -DE/DX = 0.0 ! ! D162 D(32,33,36,38) 109.9834 -DE/DX = 0.0 ! ! D163 D(32,33,36,39) -130.5914 -DE/DX = 0.0 ! ! D164 D(33,36,39,40) 124.9284 -DE/DX = 0.0 ! ! D165 D(33,36,39,41) -114.3199 -DE/DX = 0.0 ! ! D166 D(33,36,39,42) 4.3689 -DE/DX = 0.0 ! ! D167 D(37,36,39,40) 3.5897 -DE/DX = 0.0 ! ! D168 D(37,36,39,41) 124.3414 -DE/DX = 0.0 ! ! D169 D(37,36,39,42) -116.9698 -DE/DX = 0.0 ! ! D170 D(38,36,39,40) -116.6584 -DE/DX = 0.0 ! ! D171 D(38,36,39,41) 4.0933 -DE/DX = 0.0 ! ! D172 D(38,36,39,42) 122.7821 -DE/DX = 0.0 ! ! D173 D(36,39,42,21) -34.529 -DE/DX = 0.0 ! ! D174 D(36,39,42,28) 87.604 -DE/DX = 0.0 ! ! D175 D(36,39,42,45) -152.6934 -DE/DX = 0.0 ! ! D176 D(40,39,42,21) -154.9003 -DE/DX = 0.0 ! ! D177 D(40,39,42,28) -32.7673 -DE/DX = 0.0 ! ! D178 D(40,39,42,45) 86.9353 -DE/DX = 0.0 ! ! D179 D(41,39,42,21) 85.0413 -DE/DX = 0.0 ! ! D180 D(41,39,42,28) -152.8256 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 8 hours 48 minutes 26.7 seconds. File lengths (MBytes): RWF= 1627 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 21 23:30:22 2014.