Gaussian 09 GINC-KIMIK2030 CBGUSER 000283629 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.06649999999985 0 1 AuxInfo=1/0/N:17,16,15,14,13,12,11,10,9,8,7,6,5,3,4,1,2/E:(16,17)/rA:45ClClCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3s4;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30014.inp" -scrdir="/scratch/" chk=000283629.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 4 4 5 6 18 5 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 43 44 45 1.7353 1.7303 1.5214 1.5286 1.5111 1.1024 1.5072 1.0902 1.0905 1.5354 1.1106 1.1094 1.5342 1.1073 1.1082 1.5341 1.1077 1.1085 1.5348 1.107 1.1069 1.5346 1.1074 1.1071 1.5347 1.107 1.107 1.5347 1.1071 1.1072 1.5347 1.107 1.107 1.5345 1.1071 1.1071 1.5352 1.1069 1.1069 1.5272 1.1076 1.1076 1.0956 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 4 4 5 5 6 1 1 1 2 2 3 3 4 4 19 3 3 3 7 7 21 6 6 6 8 8 23 7 7 7 9 9 25 8 8 8 10 10 27 9 9 9 11 11 29 10 10 10 12 12 31 11 11 11 13 13 33 12 12 12 14 14 35 13 13 13 15 15 37 14 14 14 16 16 39 15 15 15 17 17 41 16 16 16 43 43 44 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 18 6 18 18 2 3 5 3 5 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 43 44 45 44 45 45 121.3824 116.3472 120.4041 117.3057 112.5316 110.5521 118.4099 118.9954 121.0398 119.366 119.8698 120.0402 119.769 119.3543 110.0003 112.2222 108.5421 111.3147 109.4922 109.7315 105.2856 112.3377 110.0773 108.9351 109.8738 109.7192 105.676 111.4751 109.9338 109.8846 110.0825 110.0081 105.2757 111.2869 109.9395 109.983 109.8016 109.8374 105.8491 111.4705 109.8368 109.8753 109.9046 109.9098 105.6823 111.4097 109.8717 109.8882 109.8487 109.8624 105.8079 111.4532 109.8696 109.8549 109.8795 109.8761 105.75 111.4394 109.877 109.8702 109.8582 109.8535 105.7877 111.4472 109.8512 109.8565 109.8772 109.879 105.7738 111.4926 109.9539 109.9567 109.7815 109.784 105.7102 111.7246 109.85 109.8527 109.7084 109.7097 105.825 111.1852 111.5996 111.6015 107.4272 107.4302 107.3695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 6 6 18 18 6 6 18 18 4 4 4 5 5 5 18 18 18 1 1 2 2 3 3 3 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 1 2 1 2 19 20 19 20 7 21 22 7 21 22 7 21 22 19 20 19 20 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 43 44 45 43 44 45 43 44 45 -141.7845 0.5284 1.6316 143.9445 140.0085 -1.9668 -3.4042 -145.3796 95.833 -143.0212 -27.5948 166.1463 -72.7079 42.7185 -48.8413 72.3045 -172.269 1.2704 141.9634 -139.2986 1.3944 -67.1332 55.6521 171.0896 172.2688 -64.9459 50.4916 57.1776 179.9629 -64.5996 -177.5222 -55.166 60.2504 59.578 -178.0659 -62.6495 -56.1928 66.1633 -178.4203 -179.5069 -57.6299 58.541 58.2226 -179.9004 -63.7295 -57.3507 64.5263 -179.3028 -179.9717 57.9683 -57.8785 58.0713 -63.9887 -179.8355 -57.9351 -179.9951 64.158 -179.9617 -57.9893 58.0371 -57.9409 64.0315 -179.9421 57.965 179.9375 -64.0361 -179.9791 -57.9399 57.9961 58.0351 -179.9256 -63.9897 -57.963 64.0762 -179.9878 -179.9891 58.0029 -57.9917 57.9774 -64.0306 179.9748 -57.9765 -179.9845 64.0209 -179.9988 57.9817 -57.9733 -57.9799 -179.9994 64.0456 57.9942 -64.0253 -179.9803 -179.9861 -57.9865 58.009 -57.9816 64.018 -179.9865 58.0013 -179.999 -64.0035 -179.9936 58.0152 -57.9988 57.9073 -64.084 179.902 -57.8891 -179.8804 64.1056 -179.9841 -60.0562 60.0829 -57.9114 62.0165 -177.8444 57.939 177.8669 -61.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 262 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 66142 LenC2= 10406 LenP2D= 31303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.18D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00300 0.00305 0.00307 0.00307 0.00308 0.00310 0.00311 0.00315 0.00406 0.00416 0.00620 0.01941 0.02259 0.02846 0.03339 0.03404 0.03405 0.03406 0.03407 0.03409 0.03419 0.03446 0.03475 0.03530 0.03914 0.03925 0.04205 0.04727 0.04767 0.04767 0.04768 0.04769 0.04772 0.04775 0.04779 0.04805 0.04865 0.04991 0.05478 0.05560 0.05813 0.08335 0.08400 0.08406 0.08422 0.08432 0.08438 0.08439 0.08443 0.08443 0.08446 0.08595 0.08789 0.09778 0.12212 0.12255 0.12260 0.12272 0.12284 0.12286 0.12288 0.12290 0.12291 0.12296 0.12447 0.14519 0.15281 0.15992 0.16002 0.16040 0.18517 0.18959 0.21889 0.21903 0.21907 0.21909 0.21909 0.21909 0.21921 0.21968 0.22254 0.23051 0.23497 0.24303 0.27172 0.27721 0.28949 0.28991 0.28994 0.28998 0.29002 0.29013 0.29045 0.29096 0.29601 0.29891 0.30616 0.30919 0.32284 0.32342 0.32574 0.32676 0.32776 0.32826 0.32856 0.32859 0.32878 0.32891 0.32904 0.32907 0.32909 0.32913 0.32915 0.32916 0.32917 0.32921 0.32923 0.32929 0.32930 0.32933 0.33007 0.33434 0.34034 0.34142 0.34164 0.34704 0.34757 0.35816 RFO step: Lambda=-3.86665858D-08. 1 2 0.00127131 0.00000057 0.00000032 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.50042 3.49130 2.87269 2.95561 2.88525 2.07518 2.85573 2.06630 2.06886 2.92804 2.09535 2.09232 2.92106 2.09858 2.09584 2.91940 2.09554 2.09503 2.92024 2.09889 2.09879 2.91995 2.09782 2.09764 2.92030 2.09836 2.09843 2.92018 2.09799 2.09821 2.92056 2.09832 2.09826 2.92033 2.09835 2.09815 2.92138 2.09826 2.09838 2.91792 2.09637 2.09626 2.08949 2.09106 2.09112 2.16582 1.97466 2.12401 2.00037 1.98637 1.94320 2.05834 2.06518 2.10465 2.07148 2.07541 2.04936 2.06010 2.04047 2.00807 1.97399 1.88154 1.91568 1.90648 1.91822 1.86436 1.99707 1.90416 1.89390 1.90526 1.90470 1.85334 1.96806 1.90831 1.91494 1.91254 1.90554 1.85076 1.97568 1.90706 1.91040 1.90541 1.90796 1.85333 1.97888 1.90492 1.90793 1.90675 1.90857 1.85252 1.97798 1.90598 1.90886 1.90581 1.90750 1.85360 1.97908 1.90791 1.90534 1.90776 1.90639 1.85313 1.97869 1.90810 1.90606 1.90724 1.90613 1.85344 1.97921 1.90577 1.90762 1.90645 1.90727 1.85330 1.97852 1.90758 1.90886 1.90554 1.90577 1.85339 1.97261 1.90444 1.90498 1.91196 1.91219 1.85387 1.94745 1.93658 1.93710 1.88142 1.88108 1.87740 -2.47138 0.01322 0.05979 2.54439 2.43474 -0.11791 -0.07140 -2.62405 1.77105 -2.40251 -0.37799 3.01588 -1.15768 0.86683 -0.75654 1.35308 -2.90559 0.00365 2.51571 -2.43995 0.07210 -1.10155 1.03823 3.05030 3.08621 -1.05719 0.95488 1.04608 -3.09732 -1.08524 -3.14045 -1.00821 1.01471 1.00355 3.13579 -1.12448 -1.01502 1.11722 3.14013 -3.12965 -1.00228 1.02045 1.02367 -3.13214 -1.10941 -0.99632 1.13105 -3.12940 3.12031 0.99059 -1.02861 0.99201 -1.13771 3.12628 -1.02844 3.12503 1.10583 -3.12747 -0.99880 1.02278 -0.99876 1.12991 -3.13170 1.02181 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0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00007 -0.00016 -0.00001 0.00003 0.00003 0.00020 0.00000 -0.00003 -0.00005 -0.00019 -0.00006 0.00008 0.00006 -0.00013 0.00002 0.00003 -0.00009 -0.00004 -0.00007 0.00007 0.00010 0.00006 0.00005 -0.00013 0.00002 -0.00002 0.00001 0.00002 -0.00004 -0.00001 -0.00005 0.00002 0.00005 0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00000 -0.00009 0.00022 -0.00020 0.00012 -0.00022 -0.00029 -0.00031 -0.00037 0.00015 0.00001 0.00006 0.00023 0.00009 0.00014 0.00031 0.00018 0.00022 -0.00007 -0.00015 -0.00011 -0.00019 -0.00050 -0.00039 -0.00041 -0.00035 -0.00024 -0.00027 -0.00047 -0.00036 -0.00039 0.00049 0.00042 0.00045 0.00036 0.00029 0.00033 0.00035 0.00028 0.00031 -0.00021 -0.00016 -0.00017 -0.00015 -0.00010 -0.00011 -0.00019 -0.00014 -0.00015 0.00040 0.00036 0.00034 0.00035 0.00031 0.00029 0.00035 0.00032 0.00030 -0.00005 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 0.00049 0.00044 0.00046 0.00045 0.00040 0.00043 0.00045 0.00040 0.00042 0.00007 0.00010 0.00010 0.00012 0.00015 0.00014 0.00010 0.00013 0.00012 0.00038 0.00036 0.00034 0.00034 0.00032 0.00030 0.00035 0.00033 0.00031 0.00001 0.00003 0.00003 0.00003 0.00004 0.00005 0.00005 0.00007 0.00007 0.00019 0.00017 0.00014 0.00018 0.00017 0.00014 0.00016 0.00015 0.00012 -0.00005 -0.00004 -0.00006 -0.00004 -0.00003 -0.00005 -0.00001 0.00000 -0.00002 3.50038 3.49143 2.87283 2.95555 2.88520 2.07519 2.85588 2.06632 2.06886 2.92808 2.09535 2.09231 2.92107 2.09862 2.09579 2.91940 2.09554 2.09502 2.92028 2.09890 2.09880 2.91996 2.09783 2.09764 2.92031 2.09837 2.09843 2.92018 2.09799 2.09823 2.92057 2.09833 2.09827 2.92033 2.09836 2.09816 2.92139 2.09827 2.09839 2.91792 2.09638 2.09626 2.08951 2.09108 2.09114 2.16589 1.97450 2.12400 2.00040 1.98639 1.94340 2.05834 2.06514 2.10460 2.07130 2.07535 2.04944 2.06016 2.04034 2.00809 1.97402 1.88144 1.91564 1.90640 1.91830 1.86446 1.99713 1.90421 1.89377 1.90528 1.90468 1.85335 1.96808 1.90828 1.91493 1.91249 1.90556 1.85081 1.97570 1.90708 1.91037 1.90542 1.90793 1.85333 1.97889 1.90493 1.90790 1.90677 1.90854 1.85255 1.97800 1.90599 1.90883 1.90581 1.90748 1.85361 1.97906 1.90790 1.90536 1.90774 1.90641 1.85315 1.97870 1.90807 1.90607 1.90722 1.90614 1.85345 1.97919 1.90578 1.90761 1.90647 1.90725 1.85332 1.97852 1.90758 1.90884 1.90555 1.90576 1.85341 1.97260 1.90444 1.90497 1.91197 1.91216 1.85390 1.94743 1.93656 1.93708 1.88145 1.88110 1.87740 -2.47147 0.01345 0.05959 2.54451 2.43452 -0.11820 -0.07171 -2.62442 1.77120 -2.40249 -0.37794 3.01611 -1.15759 0.86697 -0.75623 1.35326 -2.90537 0.00358 2.51556 -2.44007 0.07191 -1.10205 1.03785 3.04989 3.08586 -1.05743 0.95461 1.04562 -3.09767 -1.08563 -3.13996 -1.00779 1.01516 1.00391 3.13608 -1.12416 -1.01467 1.11750 3.14044 -3.12987 -1.00244 1.02028 1.02352 -3.13224 -1.10951 -0.99652 1.13091 -3.12955 3.12071 0.99095 -1.02826 0.99236 -1.13740 3.12657 -1.02808 3.12534 1.10613 -3.12752 -0.99882 1.02276 -0.99878 1.12992 -3.13169 1.02181 -3.13268 -1.11109 3.12958 -1.02031 0.99985 1.00079 3.13407 -1.12894 -1.01995 1.11334 3.13351 -3.12820 1.02248 -0.99855 1.02161 -1.11090 -3.13193 -0.99906 -3.13157 1.13059 3.13419 1.00400 -1.01645 -1.01601 3.13698 1.11653 1.00458 -1.12562 3.13712 -3.13335 -1.00348 1.01877 -1.00354 1.12633 -3.13461 1.01709 -3.13622 -1.11398 3.13783 1.00602 -1.01292 1.00682 -1.12499 3.13926 -1.01258 3.13880 1.11986 -3.13953 -1.04110 1.04532 -1.01194 1.08648 -3.11028 1.01525 3.11367 -1.08309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.005450 0.001271 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.118314e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 4 4 5 6 18 5 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 43 44 45 1.8523 1.8475 1.5202 1.564 1.5268 1.0981 1.5112 1.0934 1.0948 1.5495 1.1088 1.1072 1.5458 1.1105 1.1091 1.5449 1.1089 1.1086 1.5453 1.1107 1.1106 1.5452 1.1101 1.11 1.5454 1.1104 1.1104 1.5453 1.1102 1.1103 1.5455 1.1104 1.1103 1.5454 1.1104 1.1103 1.5459 1.1104 1.1104 1.5441 1.1093 1.1093 1.1057 1.1065 1.1066 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 4 4 5 5 6 1 1 1 2 2 3 3 4 4 19 3 3 3 7 7 21 6 6 6 8 8 23 7 7 7 9 9 25 8 8 8 10 10 27 9 9 9 11 11 29 10 10 10 12 12 31 11 11 11 13 13 33 12 12 12 14 14 35 13 13 13 15 15 37 14 14 14 16 16 39 15 15 15 17 17 41 16 16 16 43 43 44 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 6 18 6 18 18 2 3 5 3 5 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 43 44 45 44 45 45 124.0925 113.1396 121.697 114.6127 113.8104 111.337 117.9342 118.3259 120.5876 118.6873 118.9123 117.4198 118.0353 116.9102 115.054 113.1013 107.8041 109.7602 109.2331 109.9062 106.8202 114.4235 109.1002 108.5125 109.1633 109.1311 106.1887 112.7613 109.3384 109.7182 109.5802 109.1795 106.041 113.1981 109.2664 109.4578 109.1717 109.318 106.1882 113.3816 109.1441 109.3163 109.2487 109.3533 106.1417 113.3297 109.2044 109.3695 109.1948 109.2916 106.2033 113.3928 109.3154 109.1678 109.3066 109.2283 106.1765 113.3707 109.3259 109.2092 109.2766 109.2134 106.1943 113.4002 109.1926 109.2989 109.2315 109.2783 106.1863 113.3607 109.2964 109.3695 109.1794 109.1928 106.1916 113.0222 109.1165 109.1474 109.547 109.5602 106.2189 111.5805 110.9578 110.9874 107.7975 107.7777 107.5669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 6 6 18 18 6 6 18 18 4 4 4 5 5 5 18 18 18 1 1 2 2 3 3 3 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 15 15 15 41 41 41 42 42 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 1 2 1 2 19 20 19 20 7 21 22 7 21 22 7 21 22 19 20 19 20 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 43 44 45 43 44 45 43 44 -141.5996 0.7576 3.4256 145.7828 139.5004 -6.7557 -4.0908 -150.3468 101.4739 -137.6535 -21.6575 172.7973 -66.3301 49.6659 -43.3468 77.5259 -166.4782 0.209 144.1394 -139.7991 4.1312 -63.1143 59.4863 174.7696 176.8267 -60.5727 54.7106 59.9362 -177.4632 -62.1799 -179.9343 -57.7662 58.1384 57.4993 179.6675 -64.428 -58.1563 64.0118 179.9163 -179.3159 -57.4264 58.4677 58.6521 -179.4583 -63.5642 -57.0851 64.8044 -179.3015 178.7807 56.7565 -58.9349 56.8382 -65.1861 179.1226 -58.925 179.0507 63.3594 -179.1907 -57.2271 58.6011 -57.2248 64.7388 -179.433 58.5454 -179.491 -63.6628 179.2838 -58.4849 57.2608 57.3148 179.5462 -64.7081 -58.4646 63.7668 179.5124 -179.237 58.5777 -57.2182 58.5267 -63.6586 -179.4545 -57.2478 -179.4331 64.7711 179.5544 57.5043 -58.2577 -58.2328 179.717 63.9551 57.5379 -64.5122 179.7259 -179.5286 -57.4967 58.369 -57.5 64.5318 -179.6024 58.2721 -179.6961 -63.8303 179.7736 57.6306 -58.0443 57.6765 -64.4665 179.8586 -58.0256 179.8313 64.1565 -179.8791 -59.6488 59.8955 -57.9775 62.2527 -178.2029 58.1703 178.4005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.06649999999985 AuxInfo=1/0/N:17,16,15,14,13,12,11,10,9,8,7,6,5,3,4,1,2/E:(16,17)/rA:45ClClCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3s4;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848373 0.000000 2.799640 2.832514 0.000000 1.735296 1.730271 1.521378 0.000000 2.796186 2.797026 1.528619 1.507230 0.000000 4.112033 3.206252 1.511055 2.644269 2.637793 0.000000 4.621438 3.903730 2.528938 3.521321 3.950618 1.535371 0.000000 4.276480 3.405615 3.108608 3.467978 4.417797 2.549812 1.534170 0.000000 5.444820 4.809162 4.514626 4.911195 5.898557 3.909543 2.535797 1.534066 0.000000 5.735348 5.086556 5.478952 5.486636 6.712381 5.083012 3.899276 2.533457 1.534776 0.000000 7.118909 6.619959 6.869101 6.973496 8.171741 6.408617 5.072435 3.899460 2.536659 1.534586 0.000000 7.767667 7.278980 7.952192 7.811893 9.135162 7.618632 6.397573 5.069152 3.901327 2.535698 1.534722 0.000000 9.195555 8.795901 9.318994 9.273056 10.564684 8.928465 7.608846 6.396922 5.073079 3.901023 2.536421 1.534668 0.000000 10.032074 9.641343 10.455838 10.237819 11.606608 10.154803 8.917637 7.605361 6.399477 5.071908 3.901452 2.536211 1.534720 0.000000 11.458331 11.125143 11.805129 11.670744 13.011694 11.455331 10.145004 8.916092 7.609242 6.398718 5.072585 3.901144 2.536164 1.534468 0.000000 12.403178 12.075585 12.973199 12.707973 14.102155 12.692057 11.445868 10.142637 8.920155 7.609185 6.400374 5.073487 3.902259 2.537277 1.535238 0.000000 13.812705 13.525167 14.306385 14.113602 15.484433 13.983597 12.679711 11.440685 10.143961 8.915891 7.607307 6.396399 5.070889 3.897748 2.534733 1.527170 0.000000 2.887120 3.737422 1.102428 2.240237 2.257908 2.185247 2.733691 3.390844 4.570966 5.592045 6.864340 7.994508 9.284552 10.460588 11.753521 12.954785 14.244013 0.000000 2.945781 3.704873 2.277123 2.256570 1.090237 3.539061 4.786790 5.305262 6.727446 7.537806 8.965518 9.917054 11.329234 12.359009 13.754202 14.833693 16.210232 2.578178 0.000000 3.713659 2.943723 2.279240 2.252213 1.090523 2.862167 4.337350 4.870747 6.391839 7.220664 8.701449 9.664799 11.109684 12.146821 13.564337 14.648531 16.041316 3.167117 1.786377 0.000000 4.930718 4.161991 2.141012 3.469487 2.996628 1.110565 2.174547 3.499887 4.701475 6.003160 7.235568 8.526927 9.770718 11.056737 12.306129 13.589981 14.840242 2.592788 3.727840 3.050535 0.000000 4.421230 2.742367 2.175495 2.775121 2.833584 1.109411 2.176765 2.777195 4.190604 5.192348 6.576701 7.685902 9.044558 10.200666 11.541870 12.725054 14.050775 3.106639 3.875460 2.710011 1.764588 0.000000 4.727947 4.649180 2.753492 3.914509 4.264583 2.179612 1.107291 2.175952 2.780046 4.200160 5.204812 6.589989 7.701893 9.060205 10.218130 11.560013 12.741237 2.497218 4.907456 4.828352 2.545893 3.096528 0.000000 5.699603 4.662547 3.469264 4.492042 4.784703 2.165543 1.108151 2.174611 2.751061 4.185363 5.177768 6.571678 7.675916 9.040389 10.192789 11.539435 12.716363 3.723974 5.652984 4.989857 2.435387 2.529992 1.765554 0.000000 4.539112 2.937541 3.451589 3.532203 4.503623 2.763793 2.177008 1.107676 2.178820 2.769332 4.197296 5.192749 6.583883 7.689300 9.051997 10.206542 11.547088 4.021391 5.501028 4.750927 3.746714 2.528582 3.093906 2.553241 0.000000 3.292238 2.977754 2.776884 2.823566 3.999204 2.803214 2.176989 1.108493 2.178480 2.761570 4.192066 5.184200 6.577208 7.680605 9.044664 10.197735 11.539361 2.955896 4.781740 4.632005 3.839745 3.128785 2.531162 3.093615 1.761446 0.000000 5.561794 5.449431 4.661086 5.221748 6.133028 4.212045 2.765364 2.176485 1.107003 2.175343 2.767527 4.194771 5.192496 6.582575 7.689481 9.052418 10.204909 4.451529 6.835705 6.752048 4.889101 4.740537 2.548575 3.062687 3.095703 2.546270 0.000000 6.379861 5.424916 5.096769 5.637711 6.476741 4.191778 2.773234 2.176956 1.106887 2.175715 2.766954 4.195020 5.192059 6.582703 7.689154 9.052550 10.204673 5.226668 7.361045 6.837222 4.824326 4.370860 3.118640 2.525283 2.542204 3.096021 1.766336 0.000000 5.043646 4.814013 5.294058 5.103109 6.442333 5.211094 4.189160 2.763580 2.176112 1.107428 2.176814 2.767013 4.195407 5.191325 6.582228 7.689234 9.047773 5.333797 7.175929 7.060422 6.202674 5.387275 4.387347 4.723876 3.091749 2.527895 2.538158 3.092775 0.000000 5.931418 4.784295 5.680365 5.526288 6.769038 5.194322 4.194399 2.763349 2.176388 1.107138 2.176663 2.767169 4.195289 5.191469 6.582193 7.689445 9.047815 5.994989 7.676631 7.140743 6.151671 5.064551 4.741354 4.395247 2.536576 3.079446 3.092644 2.540185 1.764929 0.000000 7.210143 7.099714 6.966949 7.196604 8.343389 6.597849 5.191174 4.194489 2.767923 2.176093 1.107027 2.175918 2.767653 4.195409 5.192197 6.583668 7.688384 6.786143 9.047940 8.970075 7.359011 6.940379 5.085120 5.349628 4.738954 4.395398 2.536731 3.089972 2.540337 3.093469 0.000000 7.857428 7.079872 7.265337 7.503090 8.598624 6.584959 5.195776 4.194697 2.768535 2.176257 1.106964 2.176046 2.767267 4.195353 5.191882 6.583638 7.688143 7.317873 9.450506 9.033794 7.316408 6.693174 5.394049 5.061999 4.397071 4.734664 3.092112 2.536851 3.093772 2.540504 1.765936 0.000000 7.913250 7.070767 8.091976 7.839492 9.176587 7.693038 6.581287 5.187509 4.195019 2.766355 2.176221 1.107074 2.176301 2.767411 4.195254 5.193091 6.579077 8.281068 10.022698 9.604958 8.631837 7.599852 6.947133 6.706993 5.072085 5.359926 4.735504 4.394748 3.089019 2.535511 3.092944 2.539882 0.000000 7.271895 7.091456 7.825692 7.547441 8.938513 7.704385 6.577813 5.187678 4.194697 2.766608 2.176096 1.107159 2.176320 2.767385 4.195237 5.192937 6.578999 7.815628 9.644722 9.545654 8.668178 7.818791 6.710197 6.926614 5.371570 5.063326 4.393035 4.735433 2.535452 3.089838 2.538958 3.092954 1.765454 0.000000 9.778626 9.147102 9.614990 9.677753 10.898388 9.056064 7.691863 6.581257 5.193183 4.195345 2.767816 2.176223 1.107015 2.176028 2.767116 4.195991 5.191315 9.624959 11.716959 11.371984 9.830947 9.129732 7.831327 7.598545 6.713122 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1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74382 1.22404 0.97421 1.01079 1.08618 0.91186 1.80178 1.79285 1.79427 0.22717 0.22775 0.22769 0.91416 0.80236 0.81912 0.91721 0.70850 0.73805 0.74382 1.22403 0.97429 1.01047 1.08712 0.92328 1.80009 1.80230 1.78656 0.22707 0.22690 0.22827 0.89508 0.92280 0.72183 0.86878 0.91988 0.57521 1.17428 0.81421 0.73722 0.48813 0.87419 0.83524 0.92472 0.06303 -0.05412 0.19362 1.17425 0.81408 0.72586 0.72165 0.94857 0.88114 0.79073 0.18575 0.13117 0.07018 1.17420 0.81432 0.73189 0.58318 0.84341 0.89503 0.95439 0.07419 0.14054 0.26489 1.17427 0.81418 0.72448 0.63399 0.89050 0.87569 0.90384 0.11514 0.12016 0.17016 1.17429 0.81420 0.72382 0.62126 0.86011 0.89228 0.90883 0.04796 0.16582 0.19963 1.17427 0.81420 0.72325 0.61583 0.86470 0.88880 0.91290 0.03349 0.13513 0.20594 1.17428 0.81418 0.72286 0.62012 0.86960 0.88467 0.90842 0.05118 0.15017 0.19750 1.17429 0.81420 0.72376 0.61292 0.86738 0.88451 0.90984 0.05365 0.14817 0.20667 1.17429 0.81420 0.72394 0.61114 0.86883 0.88401 0.90851 0.05508 0.14963 0.20536 1.17429 0.81420 0.72391 0.61167 0.86804 0.88421 0.90902 0.05412 0.14964 0.20617 1.17429 0.81420 0.72402 0.61087 0.86847 0.88387 0.90870 0.05510 0.14874 0.20401 1.17429 0.81420 0.72433 0.61030 0.86810 0.88423 0.90904 0.04893 0.14957 0.19893 1.17430 0.81422 0.72536 0.60471 0.86746 0.88320 0.90885 0.04703 0.14134 0.19369 1.17429 0.81427 0.72488 0.59905 0.86176 0.88700 0.91121 0.04354 0.15292 0.19117 1.17423 0.81433 0.72652 0.67236 0.88500 0.91470 0.91886 0.15622 0.21834 0.22991 0.51047 0.22269 0.51111 0.22410 0.51055 0.23600 0.51194 0.27849 0.50997 0.27972 0.51533 0.28885 0.51488 0.28136 0.51382 0.28526 0.51581 0.26083 0.51550 0.28977 0.51553 0.29121 0.51496 0.28345 0.51531 0.28604 0.51562 0.28665 0.51566 0.28728 0.51548 0.28617 0.51538 0.28543 0.51549 0.28785 0.51547 0.28765 0.51522 0.28988 0.51526 0.29016 0.51512 0.29332 0.51513 0.29343 0.51509 0.28820 0.51511 0.28834 0.51584 0.26646 0.51522 0.27181 0.51523 0.27188 -1.1218 1.9266 -0.2976 2.2492 -113.4400 -125.8092 -120.7264 -8.2407 2.0271 0.5684 6.5519 -5.8174 -0.7346 -8.2407 2.0271 0.5684 -45.8574 70.5950 8.8384 47.8503 51.2696 -3.2036 32.0856 22.9547 4.5189 1.3745 -17628.0849 -1373.6905 -507.3571 -315.1721 0.6483 -249.9448 -7.0955 -75.5895 -26.8316 -3306.0921 -3051.3754 -312.6196 12.6076 -25.4382 -76.6014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.06649999999985 AuxInfo=1/0/N:17,16,15,14,13,12,11,10,9,8,7,6,5,3,4,1,2/E:(16,17)/rA:45ClClCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3s4;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.055300 0.000000 2.894870 2.929581 0.000000 1.852342 1.847514 1.520160 0.000000 2.893312 2.894377 1.564039 1.511188 0.000000 4.247575 3.332139 1.526808 2.691468 2.699405 0.000000 4.805408 4.141890 2.566777 3.640199 4.038120 1.549450 0.000000 4.469838 3.778434 3.152210 3.653887 4.571352 2.602071 1.545756 0.000000 5.649951 5.216658 4.568092 5.113947 6.049637 3.973746 2.573680 1.544881 0.000000 5.954287 5.575783 5.557132 5.739672 6.919947 5.181673 3.958487 2.579823 1.545324 0.000000 7.340271 7.119907 6.958053 7.234006 8.377235 6.523258 5.156247 3.963776 2.582786 1.545172 0.000000 7.996775 7.824747 8.064248 8.106814 9.383937 7.763244 6.503361 5.161620 3.965593 2.582044 1.545356 0.000000 9.430932 9.354459 9.444370 9.577704 10.815520 9.091148 7.738841 6.509484 5.165727 3.965640 2.583080 1.545293 0.000000 10.274393 10.232560 10.603105 10.570283 11.893670 10.345275 9.069755 7.743995 6.512180 5.164784 3.966347 2.582869 1.545496 0.000000 11.711818 11.732895 11.968164 12.016113 13.304868 11.665398 10.321486 9.076123 7.748790 6.512242 5.166365 3.966414 2.583372 1.545370 0.000000 12.664027 12.709066 13.156631 13.077139 14.426589 12.927446 11.643421 10.326547 9.079475 7.747713 6.513307 5.165967 3.966939 2.583147 1.545928 0.000000 14.089356 14.178745 14.505510 14.498033 15.817279 14.236606 12.897773 11.644015 10.325485 9.073747 7.743284 6.507850 5.160396 3.961850 2.577056 1.544095 0.000000 2.889281 3.816783 1.098140 2.197456 2.254500 2.211520 2.757630 3.341155 4.531238 5.541819 6.828518 7.960919 9.267817 10.450745 11.762712 12.972938 14.280355 0.000000 2.979294 3.798337 2.301189 2.243345 1.093439 3.588206 4.837169 5.399843 6.807576 7.666517 9.082716 10.073772 11.480075 12.543673 13.938315 15.047522 16.426963 2.551327 0.000000 3.810320 2.965836 2.285133 2.231553 1.094792 2.892052 4.394708 5.022831 6.544718 7.448917 8.929593 9.950713 11.398431 12.483546 13.907145 15.032152 16.432856 3.163202 1.846089 0.000000 5.034309 4.236814 2.143802 3.471462 2.996788 1.108812 2.182235 3.541393 4.753477 6.087882 7.335742 8.656663 9.918232 11.232016 12.500786 13.810129 15.077017 2.645370 3.730716 3.018014 0.000000 4.533444 2.798127 2.167975 2.795091 2.911356 1.107210 2.189736 2.859855 4.290309 5.340769 6.744241 7.892543 9.271534 10.462442 11.824834 13.038756 14.383891 3.102809 3.953813 2.773551 1.779294 0.000000 4.950456 4.924225 2.808293 4.057069 4.332398 2.181775 1.110519 2.179357 2.795350 4.235919 5.257558 6.663200 7.793989 9.172458 10.350842 11.712128 12.910153 2.560033 4.929047 4.855310 2.511454 3.100172 0.000000 5.871141 4.839569 3.503308 4.583230 4.858380 2.173038 1.109072 2.177865 2.799458 4.245369 5.278147 6.689045 7.828865 9.212707 10.398023 11.763900 12.967082 3.776361 5.703504 5.027000 2.463441 2.521866 1.774842 0.000000 4.712118 3.289655 3.502817 3.712474 4.699746 2.833990 2.180432 1.108910 2.182789 2.818117 4.265488 5.297866 6.710039 7.848282 9.232931 10.416456 11.777587 3.979982 5.650075 4.962735 3.823708 2.643195 3.094738 2.532613 0.000000 3.494275 3.405133 2.808670 3.035326 4.153224 2.842727 2.185138 1.108642 2.177406 2.799461 4.237869 5.261208 6.666677 7.797206 9.176918 10.354276 11.711933 2.855253 4.867549 4.787825 3.858668 3.198740 2.542182 3.096379 1.771493 0.000000 5.771092 5.853293 4.699910 5.412826 6.241140 4.251245 2.796235 2.180050 1.110684 2.179210 2.802011 4.242639 5.267716 6.673350 7.806421 9.185599 10.358891 4.406075 6.864185 6.852962 4.902438 4.810906 2.557825 3.116817 3.097368 2.537573 0.000000 6.583147 5.788144 5.156374 5.825862 6.628276 4.259390 2.807435 2.182491 1.110634 2.181071 2.820616 4.264261 5.300215 6.709949 7.850398 9.233175 10.411565 5.218140 7.451136 6.987584 4.892402 4.471782 3.124725 2.575129 2.538106 3.095175 1.776216 0.000000 5.246911 5.313092 5.352505 5.349629 6.632701 5.290217 4.236339 2.797034 2.178431 1.110118 2.179655 2.805006 4.245606 5.270431 6.677513 7.809508 9.185394 5.247532 7.283260 7.273474 6.261446 5.512844 4.422462 4.770976 3.127110 2.558113 2.539413 3.095183 0.000000 6.152543 5.271811 5.778901 5.793165 7.022468 5.316325 4.257537 2.816776 2.180594 1.110024 2.180940 2.816940 4.261581 5.295458 6.705343 7.844158 9.221761 5.963466 7.861972 7.425859 6.270688 5.242476 4.781698 4.446431 2.599835 3.132139 3.095388 2.531648 1.774735 0.000000 7.421031 7.586696 7.031419 7.434747 8.502118 6.682980 5.259399 4.241643 2.805402 2.179295 1.110406 2.179332 2.806292 4.246237 5.273783 6.679900 7.807706 6.732227 9.110412 9.143541 7.420014 7.074428 5.123587 5.443162 4.789192 4.422641 2.566020 3.139354 2.538114 3.095695 0.000000 8.090563 7.561616 7.370722 7.766263 8.817964 6.715112 5.289445 4.264168 2.818758 2.181461 1.110440 2.180612 2.816820 4.261727 5.295035 6.705200 7.836523 7.314131 9.587828 9.273834 7.440862 6.875847 5.450883 5.175661 4.469873 4.784608 3.130662 2.600819 3.096359 2.534791 1.776015 0.000000 8.153705 7.620552 8.228723 8.154413 9.470062 7.864180 6.699383 5.293204 4.261201 2.815991 2.180747 1.110206 2.180577 2.817105 4.260351 5.293634 6.697737 8.269585 10.233400 9.944094 8.796812 7.836908 7.032103 6.828151 5.194416 5.454230 4.785123 4.461244 3.132840 2.594892 3.095562 2.534022 0.000000 7.475139 7.629996 7.913445 7.824813 9.162924 7.825092 6.665676 5.263672 4.244031 2.804137 2.178923 1.110327 2.179652 2.805921 4.247847 5.274074 6.677583 7.747828 9.773973 9.808796 8.768397 7.999277 6.772881 7.024455 5.459179 5.126748 4.430068 4.789089 2.568906 3.133575 2.536829 3.095233 1.775453 0.000000 10.034598 9.703961 9.762857 9.995505 11.170750 9.240650 7.839014 6.706637 5.297401 4.262085 2.818209 2.180961 1.110385 2.180500 2.815061 4.259423 5.284045 9.641569 11.894050 11.680636 10.007460 9.378347 7.936486 7.771078 6.851397 7.036368 5.459335 5.196586 4.788431 4.460352 3.136314 2.595883 2.533585 3.096000 0.000000 9.485975 9.705964 9.488702 9.721143 10.902800 9.196172 7.797771 6.672940 5.271438 4.245660 2.805729 2.179421 1.110350 2.179653 2.808619 4.249869 5.271394 9.187352 11.492353 11.556866 9.970112 9.504386 7.694005 7.930776 7.045595 6.776727 5.136780 5.467316 4.433714 4.788005 2.570868 3.133471 3.095511 2.538289 1.775821 0.000000 9.865849 10.077143 10.479926 10.347294 11.711321 10.382908 9.177994 7.804091 6.677248 5.272131 4.246928 2.807436 2.179418 1.110396 2.179812 2.808118 4.247229 10.280108 12.295265 12.362107 11.309221 10.534831 9.243190 9.450438 7.950474 7.698753 6.785379 7.047396 5.141310 5.464372 4.433068 4.788797 3.137337 2.572547 3.095447 2.536268 0.000000 10.402836 10.084322 10.736503 10.613939 11.969359 10.429702 9.219783 7.840235 6.704079 5.292467 4.260481 2.814961 2.180721 1.110295 2.180344 2.814855 4.254303 10.695218 12.679583 12.486236 11.349155 10.429084 9.452065 9.323083 7.786833 7.935932 7.038113 6.845154 5.457746 5.187749 4.787047 4.459828 2.593006 3.131078 2.534971 3.095719 1.775694 0.000000 11.752081 12.010619 11.998275 12.126177 13.371087 11.742307 10.360611 9.189223 7.814837 6.682121 5.277018 4.250613 2.809577 2.180621 1.110352 2.179592 2.801559 11.694561 13.943661 14.032368 12.536707 12.003220 10.270618 10.469726 9.474880 9.252561 7.713811 7.959221 6.794648 7.047508 5.148091 5.465724 4.790726 4.439898 3.135146 2.577311 2.538108 3.096199 0.000000 12.210677 12.021096 12.229526 12.359751 13.603574 11.790960 10.405505 9.226915 7.845562 6.704700 5.295560 4.260990 2.817569 2.181616 1.110416 2.179813 2.804538 12.067837 14.289541 14.147800 12.580551 11.917302 10.467304 10.363352 9.344319 9.457021 7.945401 7.789285 7.042535 6.840867 5.464268 5.188780 4.457235 4.788872 2.592985 3.137480 3.096580 2.535109 1.775817 0.000000 12.327925 12.577494 13.049846 12.890291 14.269094 12.949771 11.720039 10.364083 9.190911 7.812401 6.680601 5.275204 4.247891 2.807058 2.178032 1.109350 2.181999 12.828025 14.833516 14.923966 13.865014 13.089356 11.759517 11.943119 10.486401 10.272821 9.259393 9.473635 7.715766 7.952361 6.792618 7.044860 5.464911 5.147168 4.786869 4.436651 2.574665 3.134276 2.534161 3.093410 0.000000 12.769511 12.591711 13.266137 13.114009 14.490772 12.997197 11.762755 10.400814 9.219963 7.834998 6.697972 5.286779 4.255406 2.810758 2.178390 1.109293 2.182126 13.172280 15.162580 15.036289 13.907776 13.014202 11.934328 11.852874 10.372261 10.460733 9.455630 9.334081 7.938310 7.773608 7.037322 6.834720 5.179045 5.454384 4.452535 4.785041 3.129635 2.586088 3.093463 2.532709 1.774434 0.000000 14.791070 14.891521 15.346117 15.261443 16.615871 15.121673 13.819706 12.522006 11.250623 9.943828 8.673865 7.363026 6.100652 4.782059 3.540811 2.205165 1.105709 15.136238 17.218299 17.232287 15.992075 15.239440 13.858072 13.917358 12.616704 12.547833 11.315522 11.369882 10.000640 10.040430 8.776970 8.807607 7.477978 7.454637 6.274550 6.260766 4.934914 4.944339 3.818198 3.821430 2.530140 2.531527 0.000000 14.152462 14.440367 14.564852 14.621511 15.906248 14.335836 12.966311 11.768295 10.412448 9.232002 7.854962 6.719638 5.314725 4.282456 2.842655 2.197937 1.106539 14.258888 16.464227 16.572481 15.143824 14.566372 12.883615 13.062836 12.003129 11.805669 10.327264 10.532296 9.304463 9.507589 7.761787 7.991596 7.079368 6.833282 5.500257 5.191152 4.469385 4.816444 2.613905 3.165787 2.548674 3.108336 1.787446 0.000000 14.542701 14.454455 14.762247 14.822145 16.108584 14.381216 13.007568 11.803066 10.440643 9.253391 7.872196 6.730794 5.323083 4.286585 2.845047 2.198336 1.106572 14.573431 16.765065 16.676282 15.185610 14.500608 13.046853 12.982384 11.904989 11.972596 10.507164 10.408705 9.492886 9.359613 7.980653 7.808397 6.861474 7.070710 5.212694 5.496223 4.813759 4.478191 3.164610 2.619733 3.108518 2.548009 1.787247 1.785515 0.000000 0.7498561 0.0709605 0.0680145 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 225 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 66142 LenC2= 10216 LenP2D= 30700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.19D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1506.97087269168 -1506.32513024190 0.645742449774 -1507.42649598498 -1.101365743077 -1507.44891822941 -0.022422244430 -1507.45705784593 -0.008139616516 -1507.45716952073 -0.000111674800 -1507.45721312035 -0.000043599627 -1507.45718250441 0.000030615938 -1507.45718255924 -0.000000054826 -1507.45718283930 -0.000000280055 -1507.45718292441 -0.000000085110 -1507.45718292812 -0.000000003716 -1507.45718292840 -0.000000000282 -1507.45718292842 -0.000000000017 -1507.45718293 14 1.502349182321e+03 -6.307389581406e+03 1.918090039381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.41365511e-01 7.57981641e-01 -1.17098129e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010971835 -0.035571349 -0.039559246 0.017337730 -0.006906596 0.051649119 0.002611241 0.007869960 -0.001010775 -0.025656710 0.030124455 -0.012921806 -0.018069346 -0.002500952 -0.001809713 -0.005141449 0.011861929 0.003518130 -0.001229028 0.002599619 0.003621852 0.000825555 0.003198624 -0.002579570 -0.002039116 -0.005914734 0.002121829 0.000985172 0.005624420 -0.002678121 -0.001395197 -0.006341308 0.002667301 0.001264915 0.006157628 -0.002692338 -0.001246817 -0.006242915 0.002629428 0.001393728 0.005907971 -0.002548338 0.000059470 -0.005880025 0.002382337 0.001232944 0.000347162 -0.000223012 0.005190284 -0.003169741 0.000858112 -0.000740414 -0.004637632 0.002670314 0.002226011 -0.003576310 -0.005327485 0.003853387 0.002726087 0.005902721 -0.000475850 -0.000945671 -0.001444903 0.000502083 -0.001675193 -0.001776564 -0.000308266 -0.000608234 -0.001931095 0.000981794 0.000007502 0.001078811 0.000630480 0.001750083 0.000369997 0.001543814 0.000893491 -0.001117672 -0.000018649 -0.000521141 -0.002147677 0.000175623 0.001208582 0.001943713 -0.000151636 -0.000523461 -0.001732149 0.000164424 0.000852278 0.001799937 -0.000153382 -0.000720476 -0.001964302 0.000251090 0.001001687 0.001943389 0.000164075 0.000790500 0.001900616 -0.000201095 -0.000787942 -0.001868629 0.000204866 0.000939484 0.001920605 -0.000179070 -0.000732011 -0.001938767 -0.000184632 -0.000871769 -0.001883489 0.000186563 0.000742600 0.001918757 -0.000154060 -0.000752707 -0.002112328 0.000245670 0.001041820 0.002049441 -0.000967642 -0.000332367 -0.001132597 -0.000773484 0.000641905 0.001130788 0.005753795 -0.004159712 0.001306460 -0.000286568 0.001318575 -0.006765809 0.000615863 0.005765885 0.003782729 0.051649119 0.008185354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1507.47414543486 -1507.47418511479 -0.000039679926 -1507.47417864794 0.000006466852 -1507.47417715875 0.000001489188 -1507.47417940414 -0.000002245391 -1507.47417939652 0.000000007617 -1507.47417941474 -0.000000018220 -1507.47417941484 -0.000000000099 -1507.47417941490 -0.000000000055 -1507.47417941489 0.000000000010 -1507.47417941 10 1.501538057247e+03 -6.235071018252e+03 1.882417742631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707313 -100.704741 -10.019940 -9.936800 -9.927280 -9.906901 -9.894332 -9.883342 -9.883124 -9.882868 -9.880936 -9.880791 -9.880573 -9.880539 -9.880364 -9.880329 -9.875494 -9.186157 -9.183573 -7.012253 -7.009683 -6.998275 -6.997676 -6.995688 -6.995126 -0.849135 -0.756368 -0.747916 -0.728395 -0.719469 -0.703396 -0.681007 -0.652832 -0.619927 -0.585099 -0.557532 -0.542579 -0.520513 -0.509641 -0.506890 -0.503965 -0.501703 -0.455063 -0.439158 -0.423537 -0.412557 -0.397632 -0.393600 -0.377973 -0.374576 -0.365349 -0.363737 -0.358480 -0.356555 -0.346518 -0.339395 -0.332591 -0.327490 -0.315830 -0.314067 -0.303844 -0.298374 -0.291575 -0.284468 -0.282353 -0.278627 -0.275948 -0.271996 -0.270895 -0.268958 -0.266906 -0.266308 -0.262133 -0.260954 -0.245764 -0.240334 -0.052871 -0.021440 0.057223 0.082107 0.088764 0.089204 0.093570 0.098030 0.101720 0.109715 0.111846 0.116580 0.124022 0.134358 0.139926 0.144518 0.145687 0.149078 0.149657 0.157058 0.157587 0.169104 0.171391 0.174241 0.179078 0.181161 0.182966 0.190270 0.195356 0.198667 0.200549 0.201421 0.204236 0.205550 0.209075 0.215667 0.229422 0.231443 0.235638 0.239703 0.244080 0.249322 0.253678 0.262541 0.271732 0.278765 0.282846 0.285520 0.298532 0.302156 0.308909 0.312025 0.313084 0.313960 0.321591 0.328996 0.331029 0.336625 0.349956 0.355525 0.359266 0.366157 0.378782 0.381998 0.389022 0.393505 0.398070 0.399750 0.412371 0.423750 0.429793 0.437145 0.453147 0.457401 0.465116 0.476926 0.491828 0.500392 0.506672 0.509646 0.520130 0.527098 0.534562 0.551180 0.559699 0.567479 0.586894 0.607731 0.629496 0.666166 0.699395 0.708546 0.716856 0.748508 0.753942 0.772681 0.841460 0.846955 0.851649 0.867484 0.879113 0.903439 0.922818 0.934385 0.955097 0.964595 0.974152 0.977069 0.987362 0.992550 1.005004 1.017714 1.024230 1.026168 1.035612 1.041779 1.078022 1.087353 1.097628 1.102760 1.118375 1.122115 1.140283 1.148087 1.152814 1.163205 1.175145 1.179014 1.183977 1.185850 1.193082 1.203546 1.226184 1.259469 1.277258 1.329143 1.338260 1.372506 1.421925 1.495033 1.569941 5.877777 5.891466 5.894634 5.913323 5.918450 5.920607 8.668055 8.772464 22.379397 22.486945 22.528920 22.559760 22.583631 22.591540 22.606493 22.626371 22.643143 22.658733 22.671908 22.683321 22.694941 22.698893 22.700421 217.550221 217.663547 137.016938 137.016962 15.960394 15.957586 15.956284 15.957771 15.958191 15.958933 15.958296 15.957575 15.958581 15.957653 15.958831 15.958391 15.957589 15.957824 15.957734 21.398188 21.398180 20.478933 20.478926 20.497199 20.498172 20.497241 20.498156 1.802026 2.392956 3.118847 1.353764 1.360745 1.367570 1.382250 1.405093 1.434646 1.461770 1.406475 1.490249 1.526051 1.156350 1.538290 1.216288 1.273570 1.593104 1.286663 0.840469 0.892414 0.971856 0.984473 1.051954 1.023127 1.330676 1.190957 1.566860 1.182216 1.140505 1.208829 1.257391 1.203826 1.220577 1.287676 1.511757 1.288494 1.179733 1.293484 1.515707 1.173973 1.346654 1.385933 1.143501 1.838174 1.095448 1.004390 2.124481 2.110300 1.627827 2.058132 2.872367 2.313821 1.399840 1.159099 1.030968 0.946188 0.950320 0.968427 1.185112 1.207903 1.132447 1.069442 1.057115 1.133131 1.221022 0.993582 1.114438 1.030985 1.345330 1.081376 1.217654 1.338223 0.843970 1.214625 1.206693 1.245092 0.839101 1.246267 1.223226 1.067490 1.280729 1.209809 1.117377 1.095037 1.419209 1.237739 1.544164 1.371299 1.377134 1.591732 1.278962 1.692224 1.406735 1.475550 1.465210 1.609451 1.269346 1.351241 1.501559 1.360939 1.510898 1.148458 1.035156 1.198506 1.356330 1.546639 1.741584 1.632498 1.688948 1.415858 1.753305 1.711977 1.737649 2.263473 1.604661 1.808180 1.694718 1.974112 2.249235 2.367153 2.282772 1.989277 1.706553 2.139385 2.025617 2.179267 2.349015 1.848681 2.046679 2.551657 2.469673 2.400550 2.379660 1.215305 1.227945 2.117171 2.922942 2.581834 2.168900 1.895530 2.742619 2.684491 3.103439 2.597363 3.015636 2.845644 3.038586 2.822728 2.372554 2.739288 2.981133 3.096503 3.018760 3.171177 3.136119 3.197508 2.995266 2.547244 3.262715 3.181394 3.072655 3.124906 3.021279 2.722684 3.363226 3.121301 2.545433 2.576545 2.654594 2.614862 2.662038 2.668409 2.591128 2.582362 2.681240 2.635181 2.598358 2.579697 2.582992 2.564078 2.600456 2.672846 2.682307 2.783454 2.733486 2.755433 2.847897 2.775048 2.757767 2.797411 2.838861 16.529296 16.543857 16.536605 16.521083 16.577685 16.519916 34.788193 34.824495 57.425018 57.416211 57.414197 57.411865 57.411310 57.382052 57.408071 57.402769 57.398216 57.391450 57.383010 57.378188 57.375973 57.370295 57.374976 561.748859 561.873423 1.501538057247D+03 PT1934.200S 2018-03-27T05:08:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.078160 0.062225 -0.050525 -0.443381 -0.476038 -0.422421 -0.408187 -0.368514 -0.392986 -0.395390 -0.394984 -0.395275 -0.392270 -0.381931 -0.360171 -0.360086 -0.710469 0.266835 0.264789 0.253457 0.209564 0.210314 0.195816 0.203764 0.200918 0.223363 0.194728 0.193259 0.201593 0.198652 0.197734 0.197057 0.198352 0.199193 0.196651 0.196879 0.194907 0.194589 0.191558 0.191439 0.196715 0.196554 0.217702 0.212968 0.212896 0.00000 -9.90690 -9.89433 -9.88334 -9.88312 -9.88287 -9.88094 -9.88079 -9.88057 -9.88054 -9.88036 -9.88033 -9.87549 -9.18616 -9.18357 -7.01225 -7.00968 -6.99827 -6.99768 -6.99569 -6.99513 -0.84913 -0.75637 -0.74792 -0.72840 -0.71947 -0.70340 -0.68101 -0.65283 -0.61993 -0.58510 -0.55753 -0.54258 -0.52051 -0.50964 -0.50689 -0.50396 -0.50170 -0.45506 -0.43916 -0.42354 -0.41256 -0.39763 -0.39360 -0.37797 -0.37458 -0.36535 -0.36374 -0.35848 -0.35656 -0.34652 -0.33940 -0.33259 -0.32749 -0.31583 -0.31407 -0.30384 -0.29837 -0.29158 -0.28447 -0.28235 -0.27863 -0.27595 -0.27200 -0.27090 -0.26896 -0.26691 -0.26631 -0.26213 -0.26095 -0.24576 -0.24033 -0.05287 -0.02144 0.05722 0.08211 0.08876 0.08920 0.09357 0.09803 0.10172 0.10971 0.11185 0.11658 0.12402 0.13436 0.13993 0.14452 0.14569 0.14908 0.14966 0.15706 0.15759 0.16910 0.17139 0.17424 0.17908 0.18116 0.18297 0.19027 0.19536 0.19867 0.20055 0.20142 0.20424 0.20555 0.20907 0.21567 0.22942 0.23144 0.23564 0.23970 0.24408 0.24932 0.25368 0.26254 0.27173 0.27877 0.28285 0.28552 0.29853 0.30216 0.30891 0.31203 0.31308 0.31396 0.32159 0.32900 0.33103 0.33662 0.34996 0.35552 0.35927 0.36616 0.37878 0.38200 0.38902 0.39350 0.39807 0.39975 0.41237 0.42375 0.42979 0.43715 0.45315 0.45740 0.46512 0.47693 0.49183 0.50039 0.50667 0.50965 0.52013 0.52710 0.53456 0.55118 0.55970 0.56748 0.58689 0.60773 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0.00016 0.00060 -0.00036 -0.00032 0.00008 0.00038 -0.00046 -0.00073 -0.00465 -0.03842 0.03957 -0.03908 0.05178 -0.00658 -0.06540 0.06982 0.07021 -0.05653 0.02939 -0.00410 -0.00724 -0.00161 -0.00420 -0.00010 -0.00016 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74385 1.22400 0.97452 1.01123 1.08869 0.91810 1.80122 1.79136 1.79457 0.22762 0.22832 0.22815 0.90203 0.77723 0.81700 0.93479 0.72889 0.79802 0.74385 1.22400 0.97460 1.01096 1.08926 0.92871 1.80201 1.80215 1.78296 0.22740 0.22733 0.22910 0.91364 0.91590 0.66880 0.94266 0.94669 0.57706 1.17433 0.81420 0.73941 0.50781 0.85601 0.83828 0.92292 0.07416 -0.05465 0.19047 1.17457 0.81399 0.72459 0.78372 0.94193 0.82572 0.71633 0.15596 0.10173 0.08834 1.17425 0.81432 0.73576 0.59436 0.83753 0.88233 0.95160 0.06704 0.14700 0.26727 1.17429 0.81419 0.72522 0.64206 0.88659 0.86581 0.90842 0.11303 0.10134 0.16973 1.17431 0.81422 0.72344 0.62991 0.85046 0.88996 0.90974 0.04606 0.16626 0.19654 1.17429 0.81422 0.72298 0.62274 0.85734 0.88729 0.91370 0.03508 0.13754 0.20787 1.17431 0.81420 0.72272 0.62420 0.86135 0.88301 0.90734 0.04772 0.15121 0.19073 1.17431 0.81421 0.72331 0.62025 0.85940 0.88329 0.90933 0.05285 0.14842 0.20083 1.17431 0.81421 0.72349 0.61855 0.86071 0.88250 0.90760 0.05385 0.15121 0.19831 1.17431 0.81421 0.72351 0.61891 0.86011 0.88267 0.90830 0.05292 0.14964 0.20008 1.17431 0.81421 0.72360 0.61827 0.86054 0.88219 0.90786 0.05430 0.14969 0.19694 1.17431 0.81422 0.72388 0.61771 0.86064 0.88224 0.90807 0.04921 0.14985 0.19264 1.17432 0.81423 0.72490 0.61159 0.86004 0.88132 0.90757 0.04699 0.14255 0.18979 1.17431 0.81428 0.72450 0.60693 0.85382 0.88439 0.91032 0.04505 0.15418 0.18894 1.17427 0.81436 0.72500 0.68399 0.87669 0.90923 0.91235 0.15609 0.21789 0.22709 0.51167 0.22216 0.50864 0.22194 0.50787 0.23163 0.51145 0.28144 0.50994 0.27916 0.51379 0.29418 0.51391 0.28271 0.51321 0.28753 0.51490 0.26785 0.51378 0.29751 0.51384 0.29672 0.51353 0.29087 0.51380 0.29099 0.51394 0.29449 0.51395 0.29327 0.51390 0.29203 0.51376 0.29302 0.51384 0.29426 0.51383 0.29533 0.51361 0.29721 0.51370 0.29634 0.51358 0.29938 0.51357 0.29886 0.51417 0.29102 0.51420 0.29088 0.51144 0.27374 0.51098 0.27953 0.51097 0.27953 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.010412 -0.007085 -0.062947 -0.326880 -0.471470 -0.400687 -0.400893 -0.373048 -0.376797 -0.386182 -0.384748 -0.384668 -0.381908 -0.372768 -0.353304 -0.356708 -0.696951 0.266168 0.269421 0.260500 0.207114 0.210909 0.192035 0.203377 0.199262 0.217241 0.188704 0.189443 0.195594 0.195206 0.191579 0.192776 0.194066 0.193216 0.191903 0.190840 0.189173 0.189957 0.187040 0.187579 0.194816 0.194920 0.214813 0.209486 0.209494 0.00000 -4.04703666e-01 9.34485635e-01 -2.54761465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0287 2.3752 -0.6475 2.6682 -112.6609 -127.0941 -120.9437 -10.9944 4.1903 1.2893 7.5720 -6.8612 -0.7108 -10.9944 4.1903 1.2893 -22.3586 81.0196 -2.4634 59.8357 67.4739 -17.9678 39.8395 25.4174 0.8305 -1.2294 -18483.0980 -1465.6138 -554.2382 -481.7778 159.4030 -332.9818 -4.2266 -2.3060 -24.1284 -3525.0755 -3232.2818 -336.1409 36.6013 -1.3193 -96.5016 0 -1507.4741794 1.911E-9 1.536E-5 5.6296098,-5.1011372,-0.5284727,-8.1740677,3.1153541,0.9585874 C01 [X(C15H28Cl2)] -0.4047037 0.9344856 -0.2547615 @ -0.000013834 0.000014517 -0.000003926 -0.000006315 0.000016443 0.000063809 -0.000023330 0.000065681 0.000013992 0.000060790 -0.000096493 -0.000043685 -0.000035977 0.000037835 0.000001748 -0.000020092 0.000002044 0.000029918 0.000011838 0.000013531 0.000001723 0.000011454 -0.000000879 -0.000003281 -0.000012428 -0.000002502 0.000005408 0.000009332 -0.000002550 0.000004790 0.000000917 -0.000000690 0.000003470 0.000002054 -0.000000601 0.000001621 0.000001825 0.000002408 0.000001550 0.000000439 -0.000001252 -0.000001392 0.000000065 0.000002396 0.000000494 0.000002535 -0.000005831 -0.000001936 0.000003449 -0.000002665 0.000000706 0.000006010 -0.000017448 0.000000561 -0.000002062 0.000004167 -0.000003669 0.000004774 -0.000007907 0.000014833 0.000003288 -0.000002422 -0.000008609 0.000001567 -0.000008059 -0.000004438 0.000004806 0.000003446 -0.000013224 -0.000010575 -0.000015557 -0.000006825 0.000002428 0.000006437 0.000003075 0.000003601 0.000008306 -0.000000114 -0.000000596 0.000000319 -0.000003884 0.000000642 0.000000629 -0.000000821 -0.000001059 -0.000001887 -0.000002323 0.000000988 0.000003860 0.000001078 -0.000000939 -0.000001259 -0.000005108 0.000000540 -0.000000396 -0.000001263 0.000000231 0.000002659 -0.000000235 0.000000162 -0.000003824 -0.000003235 0.000000366 -0.000001675 -0.000001835 -0.000001524 -0.000001191 -0.000005481 -0.000000940 -0.000004799 -0.000004769 0.000000246 0.000001214 0.000000536 -0.000002103 -0.000001812 -0.000007089 0.000000460 -0.000000464 -0.000001554 -0.000001720 -0.000003296 -0.000005957 0.000001795 0.000001994 -0.000000991 0.000002040 -0.000008271 -0.000000510 -0.000003394 0.000000330 -0.000011736 -0.000001750 0.000005512 -0.000001422 251.06649999999985 AuxInfo=1/0/N:17,16,15,14,13,12,11,10,9,8,7,6,5,3,4,1,2/E:(16,17)/rA:45ClClCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3s4;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000283629 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H28Cl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.06649999999985 0 1 AuxInfo=1/0/N:17,16,15,14,13,12,11,10,9,8,7,6,5,3,4,1,2/E:(16,17)/rA:45ClClCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3s4;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30620.inp" -scrdir="/scratch/" chk=000283629-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=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 000283629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000048 0.071988 0.025058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.694922e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1343.6410696580 242 544 242 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.06649999999985 AuxInfo=1/0/N:17,16,15,14,13,12,11,10,9,8,7,6,5,3,4,1,2/E:(16,17)/rA:45ClClCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3s4;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.055299 0.000000 2.894870 2.929581 0.000000 1.852341 1.847514 1.520159 0.000000 2.893312 2.894377 1.564039 1.511188 0.000000 4.247575 3.332139 1.526807 2.691467 2.699405 0.000000 4.805408 4.141889 2.566777 3.640198 4.038120 1.549449 0.000000 4.469838 3.778434 3.152210 3.653887 4.571352 2.602071 1.545756 0.000000 5.649951 5.216658 4.568093 5.113947 6.049637 3.973746 2.573680 1.544881 0.000000 5.954287 5.575784 5.557132 5.739672 6.919947 5.181673 3.958487 2.579823 1.545324 0.000000 7.340270 7.119906 6.958053 7.234005 8.377234 6.523258 5.156247 3.963776 2.582785 1.545171 0.000000 7.996775 7.824747 8.064248 8.106813 9.383937 7.763243 6.503361 5.161620 3.965593 2.582044 1.545357 0.000000 9.430933 9.354460 9.444370 9.577704 10.815520 9.091148 7.738842 6.509484 5.165727 3.965640 2.583081 1.545294 0.000000 10.274393 10.232560 10.603106 10.570283 11.893671 10.345275 9.069756 7.743995 6.512180 5.164783 3.966348 2.582870 1.545496 0.000000 11.711819 11.732896 11.968165 12.016113 13.304869 11.665398 10.321486 9.076124 7.748791 6.512242 5.166365 3.966415 2.583372 1.545370 0.000000 12.664027 12.709066 13.156631 13.077138 14.426589 12.927445 11.643422 10.326547 9.079475 7.747712 6.513308 5.165967 3.966938 2.583147 1.545927 0.000000 14.089356 14.178745 14.505510 14.498033 15.817280 14.236605 12.897774 11.644015 10.325485 9.073747 7.743284 6.507850 5.160396 3.961850 2.577056 1.544095 0.000000 2.889280 3.816783 1.098140 2.197455 2.254500 2.211519 2.757630 3.341156 4.531239 5.541820 6.828518 7.960920 9.267818 10.450746 11.762712 12.972938 14.280355 0.000000 2.979294 3.798337 2.301188 2.243345 1.093439 3.588206 4.837168 5.399843 6.807576 7.666517 9.082715 10.073772 11.480075 12.543673 13.938315 15.047521 16.426963 2.551326 0.000000 3.810320 2.965835 2.285132 2.231553 1.094792 2.892052 4.394707 5.022830 6.544717 7.448917 8.929592 9.950712 11.398431 12.483546 13.907145 15.032152 16.432856 3.163201 1.846090 0.000000 5.034309 4.236813 2.143801 3.471461 2.996787 1.108812 2.182235 3.541392 4.753478 6.087882 7.335742 8.656663 9.918233 11.232017 12.500787 13.810129 15.077017 2.645369 3.730715 3.018013 0.000000 4.533444 2.798127 2.167974 2.795091 2.911356 1.107211 2.189736 2.859855 4.290309 5.340769 6.744240 7.892542 9.271535 10.462442 11.824835 13.038756 14.383891 3.102809 3.953813 2.773550 1.779294 0.000000 4.950456 4.924225 2.808293 4.057068 4.332397 2.181774 1.110520 2.179357 2.795351 4.235920 5.257558 6.663200 7.793990 9.172459 10.350843 11.712128 12.910154 2.560033 4.929046 4.855309 2.511454 3.100171 0.000000 5.871141 4.839568 3.503308 4.583230 4.858380 2.173037 1.109072 2.177865 2.799458 4.245369 5.278147 6.689045 7.828865 9.212707 10.398023 11.763900 12.967082 3.776361 5.703503 5.026999 2.463442 2.521866 1.774842 0.000000 4.712117 3.289655 3.502817 3.712474 4.699746 2.833990 2.180432 1.108910 2.182789 2.818118 4.265487 5.297866 6.710039 7.848282 9.232931 10.416456 11.777587 3.979982 5.650074 4.962734 3.823709 2.643195 3.094738 2.532613 0.000000 3.494275 3.405133 2.808671 3.035325 4.153224 2.842727 2.185138 1.108642 2.177407 2.799461 4.237868 5.261207 6.666677 7.797206 9.176919 10.354276 11.711933 2.855254 4.867549 4.787825 3.858668 3.198740 2.542182 3.096379 1.771493 0.000000 5.771092 5.853293 4.699910 5.412825 6.241140 4.251245 2.796235 2.180049 1.110684 2.179210 2.802010 4.242639 5.267716 6.673351 7.806422 9.185599 10.358891 4.406075 6.864184 6.852961 4.902438 4.810906 2.557825 3.116817 3.097368 2.537573 0.000000 6.583147 5.788145 5.156375 5.825862 6.628276 4.259390 2.807435 2.182492 1.110634 2.181071 2.820615 4.264261 5.300215 6.709949 7.850398 9.233175 10.411565 5.218141 7.451136 6.987583 4.892402 4.471782 3.124726 2.575129 2.538106 3.095176 1.776216 0.000000 5.246911 5.313092 5.352505 5.349628 6.632701 5.290217 4.236339 2.797034 2.178431 1.110118 2.179655 2.805006 4.245606 5.270432 6.677514 7.809508 9.185394 5.247533 7.283259 7.273473 6.261446 5.512843 4.422463 4.770976 3.127110 2.558113 2.539414 3.095184 0.000000 6.152542 5.271810 5.778901 5.793165 7.022468 5.316325 4.257537 2.816776 2.180594 1.110024 2.180940 2.816940 4.261582 5.295459 6.705343 7.844158 9.221761 5.963466 7.861971 7.425858 6.270688 5.242476 4.781698 4.446431 2.599835 3.132139 3.095388 2.531648 1.774735 0.000000 7.421031 7.586696 7.031420 7.434747 8.502118 6.682980 5.259400 4.241643 2.805402 2.179294 1.110406 2.179332 2.806292 4.246237 5.273783 6.679900 7.807705 6.732227 9.110412 9.143541 7.420014 7.074428 5.123588 5.443162 4.789192 4.422641 2.566021 3.139354 2.538114 3.095695 0.000000 8.090562 7.561616 7.370722 7.766263 8.817964 6.715112 5.289445 4.264167 2.818757 2.181460 1.110441 2.180613 2.816820 4.261728 5.295036 6.705200 7.836523 7.314131 9.587828 9.273833 7.440862 6.875846 5.450883 5.175660 4.469873 4.784607 3.130662 2.600818 3.096359 2.534792 1.776015 0.000000 8.153705 7.620552 8.228724 8.154413 9.470063 7.864180 6.699383 5.293205 4.261201 2.815991 2.180748 1.110206 2.180577 2.817105 4.260351 5.293633 6.697737 8.269586 10.233400 9.944094 8.796812 7.836908 7.032104 6.828151 5.194416 5.454230 4.785123 4.461244 3.132841 2.594892 3.095562 2.534022 0.000000 7.475139 7.629995 7.913445 7.824812 9.162924 7.825092 6.665676 5.263672 4.244031 2.804137 2.178923 1.110327 2.179653 2.805922 4.247848 5.274074 6.677584 7.747828 9.773972 9.808795 8.768397 7.999277 6.772882 7.024454 5.459178 5.126747 4.430068 4.789089 2.568905 3.133574 2.536829 3.095234 1.775454 0.000000 10.034598 9.703961 9.762857 9.995505 11.170750 9.240650 7.839014 6.706636 5.297400 4.262084 2.818209 2.180961 1.110385 2.180500 2.815062 4.259423 5.284046 9.641570 11.894050 11.680635 10.007460 9.378347 7.936486 7.771078 6.851397 7.036368 5.459335 5.196586 4.788432 4.460352 3.136314 2.595883 2.533584 3.096001 0.000000 9.485975 9.705964 9.488703 9.721143 10.902801 9.196172 7.797771 6.672940 5.271438 4.245660 2.805729 2.179421 1.110349 2.179653 2.808618 4.249868 5.271394 9.187353 11.492353 11.556866 9.970112 9.504387 7.694006 7.930777 7.045595 6.776727 5.136781 5.467316 4.433715 4.788005 2.570868 3.133472 3.095511 2.538290 1.775822 0.000000 9.865850 10.077144 10.479926 10.347294 11.711322 10.382907 9.177995 7.804092 6.677248 5.272131 4.246928 2.807436 2.179419 1.110397 2.179812 2.808118 4.247229 10.280108 12.295265 12.362107 11.309221 10.534831 9.243190 9.450438 7.950474 7.698753 6.785380 7.047396 5.141310 5.464372 4.433067 4.788798 3.137338 2.572547 3.095447 2.536268 0.000000 10.402835 10.084322 10.736503 10.613939 11.969358 10.429701 9.219783 7.840235 6.704079 5.292466 4.260481 2.814961 2.180721 1.110296 2.180345 2.814856 4.254304 10.695218 12.679583 12.486235 11.349155 10.429083 9.452065 9.323083 7.786832 7.935932 7.038112 6.845153 5.457745 5.187749 4.787046 4.459829 2.593006 3.131078 2.534971 3.095719 1.775694 0.000000 11.752081 12.010619 11.998275 12.126176 13.371087 11.742306 10.360611 9.189223 7.814837 6.682120 5.277018 4.250613 2.809576 2.180621 1.110352 2.179592 2.801560 11.694561 13.943661 14.032367 12.536707 12.003219 10.270618 10.469725 9.474879 9.252560 7.713810 7.959220 6.794648 7.047508 5.148091 5.465723 4.790725 4.439898 3.135146 2.577310 2.538108 3.096199 0.000000 12.210677 12.021096 12.229526 12.359750 13.603574 11.790960 10.405506 9.226915 7.845562 6.704700 5.295561 4.260990 2.817568 2.181616 1.110416 2.179813 2.804538 12.067838 14.289540 14.147800 12.580551 11.917301 10.467305 10.363352 9.344319 9.457021 7.945401 7.789285 7.042535 6.840867 5.464268 5.188781 4.457234 4.788872 2.592985 3.137479 3.096579 2.535109 1.775816 0.000000 12.327924 12.577494 13.049846 12.890290 14.269094 12.949770 11.720039 10.364083 9.190910 7.812400 6.680601 5.275203 4.247891 2.807058 2.178033 1.109350 2.182000 12.828025 14.833516 14.923966 13.865013 13.089355 11.759517 11.943119 10.486400 10.272820 9.259392 9.473635 7.715766 7.952361 6.792617 7.044861 5.464910 5.147168 4.786869 4.436651 2.574664 3.134276 2.534162 3.093410 0.000000 12.769511 12.591711 13.266137 13.114009 14.490772 12.997197 11.762755 10.400814 9.219963 7.834997 6.697972 5.286778 4.255405 2.810757 2.178390 1.109293 2.182126 13.172280 15.162579 15.036289 13.907776 13.014201 11.934328 11.852874 10.372261 10.460733 9.455629 9.334081 7.938310 7.773608 7.037321 6.834720 5.179044 5.454384 4.452535 4.785041 3.129635 2.586088 3.093463 2.532709 1.774434 0.000000 14.791070 14.891521 15.346117 15.261443 16.615871 15.121672 13.819706 12.522006 11.250623 9.943828 8.673865 7.363026 6.100652 4.782058 3.540811 2.205165 1.105709 15.136238 17.218298 17.232286 15.992075 15.239440 13.858073 13.917358 12.616704 12.547833 11.315522 11.369882 10.000640 10.040430 8.776970 8.807608 7.477978 7.454638 6.274551 6.260766 4.934913 4.944339 3.818199 3.821430 2.530141 2.531527 0.000000 14.152461 14.440367 14.564852 14.621511 15.906248 14.335835 12.966311 11.768295 10.412448 9.232001 7.854963 6.719638 5.314724 4.282456 2.842654 2.197936 1.106539 14.258888 16.464227 16.572480 15.143824 14.566372 12.883616 13.062836 12.003129 11.805668 10.327264 10.532296 9.304463 9.507589 7.761787 7.991597 7.079368 6.833282 5.500257 5.191152 4.469384 4.816445 2.613906 3.165786 2.548675 3.108335 1.787445 0.000000 14.542700 14.454455 14.762247 14.822144 16.108584 14.381215 13.007568 11.803065 10.440642 9.253390 7.872196 6.730794 5.323082 4.286585 2.845046 2.198336 1.106572 14.573431 16.765064 16.676281 15.185610 14.500607 13.046853 12.982383 11.904988 11.972596 10.507163 10.408704 9.492886 9.359613 7.980652 7.808397 6.861473 7.070710 5.212694 5.496222 4.813759 4.478191 3.164610 2.619732 3.108519 2.548008 1.787247 1.785515 0.000000 C15H28Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.06649999999985 AuxInfo=1/0/N:17,16,15,14,13,12,11,10,9,8,7,6,5,3,4,1,2/E:(16,17)/rA:45ClClCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;s3s4;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7498562 0.0709605 0.0680145 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 66142 LenC2= 10216 LenP2D= 30700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.19D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1507.01690951339 -1506.75117461643 0.265734896961 -1507.36221949493 -0.611044878506 -1507.43937615838 -0.077156663450 -1507.46875568571 -0.029379527326 -1507.47387745680 -0.005121771087 -1507.47404504843 -0.000167591636 -1507.47410297781 -0.000057929381 -1507.47415195502 -0.000048977204 -1507.47415131455 0.000000640467 -1507.47415258223 -0.000001267676 -1507.47415260910 -0.000000026872 -1507.47415263578 -0.000000026679 -1507.47415263627 -0.000000000494 -1507.47415263628 -0.000000000011 -1507.47415263631 -0.000000000023 -1507.47415264 16 1.501538262998e+03 -6.235071458309e+03 1.882417973017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654882. IVT= 197644 IEndB= 197644 NGot= 939524096 MDV= 507043547 LenX= 507043547 LenY= 506984542 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470455. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 1.64D+02 2.94D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.28D+01 6.47D-01. 135 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.03D-01 5.39D-02. 135 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 4.35D-05 6.46D-04. 54 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 3.47D-09 5.07D-06. 3 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.35D-13 4.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 597 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.657 -8.348 167.294 2.026 1.482 155.680 258.345 -10.142 276.435 3.667 7.905 286.695 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2651S 2018-03-27T05:20:15.000+02:00 -100.70732 -100.70474 -10.01994 -9.93680 -9.92728 -9.90690 -9.89433 -9.88334 -9.88312 -9.88287 -9.88093 -9.88079 -9.88057 -9.88053 -9.88036 -9.88032 -9.87549 -9.18616 -9.18357 -7.01226 -7.00968 -6.99828 -6.99768 -6.99568 -6.99512 -0.84914 -0.75637 -0.74791 -0.72839 -0.71947 -0.70339 -0.68100 -0.65283 -0.61993 -0.58510 -0.55753 -0.54258 -0.52051 -0.50964 -0.50689 -0.50396 -0.50170 -0.45506 -0.43916 -0.42354 -0.41256 -0.39763 -0.39360 -0.37797 -0.37457 -0.36535 -0.36373 -0.35848 -0.35655 -0.34652 -0.33939 -0.33259 -0.32749 -0.31583 -0.31407 -0.30384 -0.29837 -0.29157 -0.28447 -0.28235 -0.27863 -0.27595 -0.27200 -0.27089 -0.26896 -0.26691 -0.26631 -0.26213 -0.26096 -0.24576 -0.24033 -0.05287 -0.02144 0.05722 0.08211 0.08877 0.08921 0.09357 0.09804 0.10173 0.10972 0.11185 0.11658 0.12403 0.13436 0.13993 0.14452 0.14569 0.14908 0.14966 0.15706 0.15759 0.16911 0.17140 0.17425 0.17908 0.18116 0.18297 0.19027 0.19536 0.19867 0.20055 0.20142 0.20424 0.20555 0.20908 0.21567 0.22942 0.23145 0.23564 0.23970 0.24408 0.24932 0.25368 0.26255 0.27174 0.27877 0.28285 0.28552 0.29854 0.30216 0.30891 0.31203 0.31309 0.31396 0.32160 0.32900 0.33103 0.33663 0.34996 0.35553 0.35927 0.36616 0.37879 0.38200 0.38903 0.39351 0.39807 0.39975 0.41237 0.42375 0.42980 0.43715 0.45315 0.45741 0.46512 0.47693 0.49183 0.50040 0.50668 0.50965 0.52013 0.52710 0.53457 0.55119 0.55970 0.56749 0.58692 0.60774 0.62951 0.66617 0.69942 0.70853 0.71688 0.74853 0.75396 0.77268 0.84146 0.84696 0.85165 0.86749 0.87912 0.90344 0.92282 0.93439 0.95511 0.96461 0.97416 0.97707 0.98737 0.99256 1.00501 1.01772 1.02423 1.02617 1.03562 1.04178 1.07802 1.08736 1.09763 1.10276 1.11838 1.12212 1.14028 1.14809 1.15281 1.16321 1.17515 1.17902 1.18398 1.18585 1.19309 1.20355 1.22618 1.25947 1.27726 1.32914 1.33826 1.37250 1.42193 1.49503 1.56994 5.87779 5.89147 5.89461 5.91333 5.91846 5.92061 8.66806 8.77247 22.37940 22.48695 22.52892 22.55976 22.58364 22.59154 22.60650 22.62638 22.64315 22.65874 22.67191 22.68333 22.69495 22.69890 22.70042 217.55022 217.66355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.010446 -0.007100 -0.063022 -0.326876 -0.471487 -0.400710 -0.400704 -0.373140 -0.376778 -0.386161 -0.384715 -0.384635 -0.381871 -0.372718 -0.353287 -0.356624 -0.696969 0.266204 0.269419 0.260509 0.207123 0.210910 0.191985 0.203339 0.199271 0.217245 0.188704 0.189432 0.195578 0.195204 0.191571 0.192753 0.194058 0.193194 0.191877 0.190829 0.189145 0.189944 0.187028 0.187557 0.194785 0.194900 0.214814 0.209484 0.209488 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl C C C C C C C C C C C C C C C 0.010446 -0.007100 0.203183 -0.326876 0.058441 0.017324 -0.005380 0.043376 0.001358 0.004621 -0.000391 0.002617 0.000835 0.006371 0.021297 0.033061 -0.063182 0.00000 -3.73321053e-01 9.32537583e-01 -3.05028692e-01 2.14656933e+02 -8.34809537e+00 1.67293521e+02 2.02584314e+00 1.48180394e+00 1.55679551e+02 -11.5392 -4.6145 -0.0023 0.0000 0.0017 3.2577 15.8520 19.0465 30.7882 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9928 19.0457 30.4402 32.5316 40.7124 58.0395 68.1280 88.1934 95.9081 104.1659 127.9454 130.5037 145.2243 148.8122 152.5810 171.5419 208.0446 226.8290 246.5515 257.5583 280.2298 303.6994 350.3810 374.7259 393.3097 420.9427 458.8970 465.3206 480.5130 516.5797 662.3316 718.0145 720.0083 724.4655 734.2278 751.9160 772.8172 804.5938 828.7500 856.9018 886.6275 890.8879 912.8491 948.8174 953.4508 978.7095 985.5475 999.1970 1013.6996 1025.6315 1036.1209 1046.3290 1058.6364 1061.2922 1076.9124 1080.6529 1081.5130 1086.7968 1096.4097 1117.2629 1124.8170 1166.5945 1182.9222 1196.0635 1206.2640 1220.5886 1233.1417 1244.2883 1246.4589 1260.1139 1270.5121 1277.3505 1278.9038 1284.5263 1289.6568 1291.8399 1293.8997 1299.2222 1314.1688 1321.1970 1339.9604 1351.4393 1353.1409 1355.5169 1362.2630 1375.4297 1387.6410 1437.0991 1458.8417 1459.3785 1459.6415 1462.0373 1462.9130 1464.4590 1467.6763 1472.9000 1476.0058 1478.2135 1483.0789 1486.9670 1488.9351 2946.5524 2947.7642 2948.4030 2950.0001 2952.1788 2957.0261 2957.1238 2962.2980 2967.2470 2970.7353 2971.6611 2978.6167 2980.4246 2983.1339 2987.4751 2994.3599 3003.1819 3008.3596 3018.7837 3029.1068 3036.1760 3039.9382 3045.8261 3067.2773 3069.2937 3100.3900 3106.9171 3208.0904 4.1910 5.9286 3.1557 2.0786 5.2299 3.2244 1.6746 4.0858 2.8145 1.8635 3.1337 1.8682 4.0040 2.2329 2.0808 3.6643 3.2705 1.1162 7.2132 3.4005 2.9203 4.0997 3.1098 2.8746 2.9573 5.1839 3.8597 3.1904 3.1721 2.6570 2.9686 1.0592 1.0701 1.1047 1.1874 1.3821 1.3810 1.3258 2.1631 1.4461 1.9054 2.0336 1.3117 1.8139 2.3412 1.3160 4.2704 2.9150 1.2915 2.8234 1.3600 1.9558 1.7357 2.2892 2.4170 2.2500 2.1280 2.4433 2.3785 1.5564 2.4797 2.1020 1.8233 1.2881 1.5118 1.3470 1.4121 1.5187 1.3891 1.3202 1.2840 1.0209 1.2306 1.0398 1.1874 1.0823 1.1646 1.2087 1.3359 1.3557 1.4382 1.6086 1.6480 1.6547 1.5864 1.8913 1.2174 1.2597 1.0827 1.0755 1.0744 1.0741 1.0710 1.0686 1.0851 1.0850 1.0431 1.0855 1.0897 1.0931 1.0955 1.0589 1.0587 1.0589 1.0592 1.0595 1.0606 1.0595 1.0588 1.0587 1.0365 1.0594 1.0633 1.0960 1.0970 1.0987 1.1006 1.0998 1.1020 1.1044 1.1046 1.1024 1.1032 1.1033 1.1006 1.0993 1.0564 1.0887 1.1156 0.0006 0.0013 0.0017 0.0013 0.0051 0.0064 0.0046 0.0187 0.0153 0.0119 0.0302 0.0187 0.0498 0.0291 0.0285 0.0635 0.0834 0.0338 0.2583 0.1329 0.1351 0.2228 0.2249 0.2378 0.2695 0.5412 0.4789 0.4070 0.4315 0.4177 0.7673 0.3217 0.3269 0.3416 0.3771 0.4604 0.4859 0.5057 0.8753 0.6256 0.8825 0.9510 0.6440 0.9621 1.2540 0.7427 2.4438 1.7147 0.7819 1.7499 0.8602 1.2616 1.1461 1.5192 1.6515 1.5481 1.4665 1.7003 1.6846 1.1447 1.8485 1.6855 1.5032 1.0857 1.2961 1.1824 1.2651 1.3854 1.2715 1.2351 1.2212 0.9814 1.1859 1.0108 1.1636 1.0642 1.1488 1.2021 1.3594 1.3942 1.5214 1.7310 1.7778 1.7913 1.7346 2.1081 1.3811 1.5328 1.3576 1.3495 1.3487 1.3527 1.3505 1.3502 1.3771 1.3868 1.3389 1.3976 1.4122 1.4241 1.4310 5.4166 5.4199 5.4237 5.4310 5.4405 5.4638 5.4587 5.4744 5.4919 5.3893 5.5118 5.5581 5.7362 5.7518 5.7773 5.8142 5.8443 5.8763 5.9300 5.9715 5.9874 6.0068 6.0307 6.1010 6.1014 5.9828 6.1918 6.7646 0.1985 0.3940 0.1861 0.0251 0.2906 0.0086 0.0019 0.3098 0.0116 0.0312 0.0638 0.0102 0.4967 0.0449 0.0073 0.1620 0.4082 0.0006 0.7442 0.1633 0.2835 0.8525 0.4939 0.7720 0.0594 9.2064 3.9110 4.1311 0.4023 0.4473 77.1727 17.9754 1.0868 4.9576 0.1008 2.0188 0.4991 2.7516 16.1227 7.2649 5.3782 3.6826 1.3976 15.6326 3.8267 4.5341 0.1474 5.2022 4.6396 0.2268 5.9484 5.8369 9.0972 4.5278 8.3192 4.8196 2.9303 25.2213 0.6304 17.1928 9.4993 1.9274 0.4648 13.3539 2.9206 1.8152 2.0117 10.2415 3.2610 1.1008 0.6134 0.1419 0.3601 0.1830 0.2937 0.1398 0.2608 0.1594 0.1714 0.0340 0.1432 0.8816 0.0502 0.2960 1.3243 9.5574 11.2529 18.3742 12.1017 0.0528 0.0955 0.2223 0.1013 0.2423 0.9268 0.4968 12.1629 2.0219 1.5679 2.7631 39.7468 1.8269 1.1042 0.4611 1.9328 1.7092 18.3541 1.7404 67.5626 153.6030 38.6511 111.6844 40.7981 0.6043 0.9942 1.3714 1.3509 7.9571 6.3992 1.6946 4.0622 19.6552 98.7917 227.4696 98.7276 55.4315 3.6476 5.4080 1.9747 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.10 -0.05 0.05 -0.07 0.05 0.00 0.04 -0.04 -0.08 0.02 -0.02 -0.04 0.03 -0.05 -0.13 -0.01 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