Gaussian 09 GINC-KIMIK2075 CBGUSER 000250953 EM64L-G09RevD.01 9-Feb-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 254.26389999999986 0 1 AuxInfo=1/0/N:17,6,7,8,15,16,12,13,9,10,14,11,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,14.1,15.1,16.3/rA:34S3SO1O1N2CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s6;s6;s1s7;s1s8;s2;s11;s11;;s12s14;s13s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26995.inp" -scrdir="/scratch/" chk=000250953.chk nprocshared=4 mem=3GB #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 000250953 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 32 32 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 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 1 1 1 2 2 2 2 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 5 9 10 3 4 5 11 7 8 18 19 9 20 21 10 22 23 24 25 26 27 12 13 15 28 16 29 15 16 17 30 31 32 33 34 1.6194 1.8198 1.8105 1.4737 1.4525 1.6639 1.7312 1.5348 1.5353 1.108 1.1083 1.5208 1.111 1.1098 1.5185 1.1095 1.111 1.1072 1.1073 1.1156 1.1055 1.3971 1.3981 1.3969 1.0944 1.3954 1.0968 1.4048 1.4058 1.4935 1.0873 1.0872 1.0983 1.0984 1.1012 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 5 5 9 3 3 3 4 4 5 1 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 1 1 1 7 7 24 1 1 1 8 8 26 2 2 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 14 14 14 32 32 33 1 1 1 2 2 2 2 2 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 9 10 10 4 5 11 5 11 11 2 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 12 13 13 15 28 28 16 29 29 16 17 17 14 30 30 14 31 31 32 33 34 33 34 34 101.0478 108.2084 100.629 116.8266 105.5793 109.2247 111.3178 109.1633 103.9195 123.8058 112.7809 109.3175 109.7935 109.3672 109.7321 105.5959 112.5949 109.2327 109.9745 109.036 110.6252 105.0917 112.1515 110.1952 109.317 110.725 109.1798 105.0135 107.6936 111.3246 108.3191 112.1774 112.1297 105.1737 108.0432 107.8531 112.2007 112.695 111.8755 104.1396 120.3493 119.6584 119.9919 120.1537 120.2034 119.6426 120.2229 119.8275 119.9489 119.6368 120.1895 120.1683 120.0224 119.8276 120.1495 119.9722 119.8977 120.1297 112.4872 112.4548 110.4865 107.0319 107.0382 107.025 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 9 10 5 5 5 10 10 10 5 5 5 9 9 9 3 4 11 3 3 4 4 5 5 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 2 2 13 13 2 2 12 12 11 11 28 28 11 11 29 29 16 16 17 17 15 15 17 17 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 5 5 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 11 11 11 11 11 11 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 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 2 2 7 24 25 7 24 25 8 26 27 8 26 27 1 1 1 12 13 12 13 12 13 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 15 28 15 28 16 29 16 29 14 30 14 30 14 31 14 31 12 30 12 30 13 31 13 31 32 33 34 32 33 34 -173.9174 -68.7248 169.7617 46.4031 -68.7624 58.6262 -64.7324 -179.8979 -164.625 73.2863 -40.833 -59.1401 178.7712 64.6519 37.4499 -90.2641 152.365 -179.3384 0.4203 -50.4968 129.262 68.3611 -111.8801 62.1361 -176.5754 -61.7275 -175.9697 -54.6812 60.1667 -60.5697 60.7188 175.5667 -62.1807 61.6582 176.5824 175.9531 -60.208 54.7162 60.5594 -175.6017 -60.6775 -62.3388 60.4978 178.5908 176.2607 -60.9027 57.1903 61.1637 -175.9997 -57.9067 62.9772 -177.9627 -61.0108 -60.5653 58.4949 175.4468 -175.707 -56.6469 60.305 179.799 -0.007 0.041 -179.765 -179.7127 -0.0261 0.0469 179.7335 -0.0606 -179.8177 179.7465 -0.0107 -0.1147 179.6498 -179.8009 -0.0365 -0.0071 179.7492 -179.1704 0.586 0.0946 -179.6693 179.258 -0.5059 -151.1848 -30.2476 89.2646 29.6565 150.5936 -89.8941 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-06 198 204 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 34 34 34 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= 10440 NPrTT= 51127 LenC2= 9041 LenP2D= 27865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.47D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00485 0.00664 0.00685 0.00816 0.00854 0.01550 0.01812 0.01998 0.02045 0.02073 0.02085 0.02110 0.02124 0.02132 0.02210 0.02309 0.02351 0.03997 0.04213 0.04302 0.04757 0.04793 0.05043 0.05487 0.05653 0.06138 0.06301 0.07151 0.07298 0.07820 0.08381 0.08447 0.08589 0.09153 0.09458 0.09740 0.11152 0.12057 0.12310 0.12459 0.12650 0.14561 0.15737 0.15845 0.15983 0.15999 0.16000 0.16002 0.16004 0.16020 0.16434 0.18095 0.19045 0.21691 0.22010 0.22359 0.22898 0.23769 0.23963 0.24421 0.24823 0.24995 0.28419 0.28569 0.29026 0.29402 0.30671 0.31584 0.32444 0.32497 0.32537 0.32628 0.32707 0.32787 0.32816 0.32905 0.32924 0.33100 0.33519 0.33798 0.33869 0.34032 0.34299 0.34519 0.35136 0.35289 0.41136 0.41628 0.41810 0.45113 0.45795 0.46068 0.49714 0.51214 0.84871 RFO step: Lambda=-9.19835545D-08. 1 2 3 0.00267054 0.00000410 0.00000000 0.00000134 0.00000019 0.00000019 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 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 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 3.47774 3.59486 3.64701 3.12042 3.09094 3.51902 3.56090 2.92794 2.92662 2.08983 2.09564 2.90472 2.09324 2.09378 2.89947 2.09446 2.09332 2.08504 2.07996 2.08085 2.08560 2.65146 2.65223 2.66949 2.06912 2.66884 2.06840 2.68306 2.68469 2.86950 2.07177 2.07199 2.08630 2.08626 2.09262 1.64557 1.80580 1.69135 2.05679 1.88928 1.90810 2.01039 1.86872 1.69334 1.83369 1.97501 1.90077 1.90649 1.90754 1.90626 1.86454 1.98646 1.91200 1.91643 1.86996 1.91800 1.85597 1.97237 1.91918 1.91423 1.92046 1.88007 1.85337 1.93531 1.81994 1.82227 1.98239 1.97955 1.91104 1.93179 1.79861 1.80655 2.00671 1.98498 1.91554 2.05954 2.07374 2.14934 2.05835 2.09231 2.13238 2.05830 2.09878 2.12590 2.07212 2.10535 2.10536 2.11420 2.08361 2.08538 2.11402 2.08429 2.08488 1.94776 1.94712 1.93390 1.88736 1.87241 1.87186 2.92925 -1.64071 2.76817 0.62820 -1.37703 0.95059 -1.18937 3.08858 -2.63941 1.48962 -0.50635 -0.96203 -3.11619 1.17102 0.87672 -1.46744 2.85001 -2.57242 0.53408 -0.32587 2.78062 1.75285 -1.42384 1.07394 -3.11647 -1.08432 -3.08412 -0.99134 1.04081 -1.05367 1.03911 3.07126 -1.07922 1.07418 3.10607 3.08263 -1.04714 0.98474 1.04851 -3.08127 -1.04938 -1.07977 0.96288 -3.12352 3.08706 -1.15348 1.04330 1.07765 3.12029 -0.96611 1.08822 3.11704 -0.93673 -1.06448 0.96434 -3.08942 -3.07764 -1.04882 1.18060 3.11412 -0.00950 0.00925 -3.11437 -3.11170 0.00853 -0.00711 3.11311 -0.00484 3.13810 3.11834 -0.02191 0.00050 3.14086 -3.11937 0.02098 -0.00128 3.13896 -3.11460 0.02564 0.00352 -3.13684 3.11684 -0.02352 -2.64886 -0.53538 1.54891 0.52154 2.63503 -1.56387 0.00009 -0.00002 -0.00003 0.00010 -0.00018 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00018 0.00033 0.00007 -0.00024 -0.00020 -0.00011 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00009 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00007 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00007 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00012 -0.00006 -0.00002 0.00019 0.00008 -0.00009 -0.00002 -0.00010 -0.00013 0.00018 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00004 -0.00002 0.00002 -0.00003 0.00001 -0.00004 -0.00003 0.00002 -0.00001 0.00003 -0.00003 0.00003 0.00001 -0.00003 -0.00004 0.00009 0.00001 -0.00006 0.00018 -0.00013 -0.00011 0.00006 0.00005 -0.00009 0.00004 0.00007 -0.00011 0.00008 -0.00007 -0.00001 0.00005 -0.00002 -0.00003 -0.00004 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00042 0.00036 -0.00034 -0.00043 -0.00034 -0.00026 -0.00035 -0.00026 0.00042 0.00032 0.00051 0.00028 0.00018 0.00037 -0.00174 -0.00207 -0.00188 0.00048 0.00054 0.00058 0.00064 0.00048 0.00054 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-0.00011 -0.00015 -0.00015 -0.00007 -0.00011 -0.00011 0.00030 0.00025 0.00033 0.00017 0.00012 0.00020 -0.00293 -0.00297 -0.00297 -0.00022 -0.00005 -0.00015 0.00002 -0.00014 0.00003 0.00016 0.00016 0.00015 0.00019 0.00020 0.00018 0.00014 0.00015 0.00013 0.00009 0.00017 0.00016 0.00005 0.00014 0.00013 0.00011 0.00020 0.00019 -0.00011 -0.00008 -0.00007 -0.00012 -0.00009 -0.00008 -0.00007 -0.00003 -0.00002 -0.00026 -0.00037 -0.00022 -0.00031 -0.00042 -0.00028 -0.00033 -0.00044 -0.00030 0.00007 0.00014 -0.00011 -0.00004 -0.00007 -0.00017 0.00011 0.00001 0.00010 0.00004 0.00004 -0.00003 -0.00010 -0.00009 0.00000 0.00001 -0.00010 -0.00004 -0.00008 -0.00001 0.00010 0.00009 0.00008 0.00007 0.00012 0.00011 0.00008 0.00015 0.00014 0.00011 3.47806 3.59495 3.64722 3.12064 3.09055 3.51871 3.56085 2.92790 2.92663 2.08983 2.09564 2.90475 2.09324 2.09379 2.89942 2.09444 2.09333 2.08504 2.07997 2.08087 2.08561 2.65149 2.65226 2.66951 2.06914 2.66878 2.06840 2.68304 2.68472 2.86949 2.07177 2.07200 2.08629 2.08628 2.09262 1.64544 1.80577 1.69140 2.05688 1.88919 1.90806 2.01038 1.86869 1.69342 1.83370 1.97505 1.90078 1.90649 1.90754 1.90625 1.86449 1.98649 1.91200 1.91647 1.86995 1.91797 1.85594 1.97240 1.91917 1.91417 1.92051 1.88002 1.85338 1.93521 1.82000 1.82229 1.98244 1.97956 1.91101 1.93188 1.79843 1.80646 2.00681 1.98501 1.91555 2.05956 2.07385 2.14922 2.05842 2.09227 2.13235 2.05838 2.09877 2.12582 2.07209 2.10538 2.10537 2.11420 2.08357 2.08542 2.11403 2.08429 2.08486 1.94779 1.94710 1.93389 1.88735 1.87243 1.87184 2.93034 -1.63962 2.76806 0.62805 -1.37718 0.95052 -1.18948 3.08847 -2.63910 1.48987 -0.50602 -0.96186 -3.11607 1.17123 0.87379 -1.47041 2.84704 -2.57263 0.53404 -0.32603 2.78064 1.75271 -1.42381 1.07410 -3.11631 -1.08417 -3.08393 -0.99114 1.04099 -1.05353 1.03925 3.07139 -1.07914 1.07436 3.10623 3.08269 -1.04701 0.98486 1.04862 -3.08107 -1.04920 -1.07988 0.96280 -3.12359 3.08693 -1.15357 1.04322 1.07758 3.12026 -0.96613 1.08796 3.11667 -0.93695 -1.06479 0.96392 -3.08971 -3.07798 -1.04926 1.18030 3.11419 -0.00936 0.00914 -3.11441 -3.11177 0.00836 -0.00700 3.11312 -0.00474 3.13814 3.11838 -0.02193 0.00040 3.14076 -3.11938 0.02099 -0.00139 3.13892 -3.11468 0.02563 0.00362 -3.13675 3.11691 -0.02345 -2.64874 -0.53526 1.54899 0.52169 2.63517 -1.56376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000018 0.009796 0.002672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.540662e-07 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 1 1 1 2 2 2 2 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 17 5 9 10 3 4 5 11 7 8 18 19 9 20 21 10 22 23 24 25 26 27 12 13 15 28 16 29 15 16 17 30 31 32 33 34 1.8403 1.9023 1.9299 1.6513 1.6357 1.8622 1.8843 1.5494 1.5487 1.1059 1.109 1.5371 1.1077 1.108 1.5343 1.1083 1.1077 1.1034 1.1007 1.1011 1.1037 1.4031 1.4035 1.4126 1.0949 1.4123 1.0945 1.4198 1.4207 1.5185 1.0963 1.0965 1.104 1.104 1.1074 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 5 5 9 3 3 3 4 4 5 1 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 1 1 1 7 7 24 1 1 1 8 8 26 2 2 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 14 14 14 32 32 33 1 1 1 2 2 2 2 2 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 9 10 10 4 5 11 5 11 11 2 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 12 13 13 15 28 28 16 29 29 16 17 17 14 30 30 14 31 31 32 33 34 33 34 34 94.2842 103.4647 96.9071 117.8454 108.2478 109.3262 115.1867 107.0699 97.0215 105.0626 113.1596 108.9063 109.2339 109.2938 109.2209 106.8302 113.8158 109.5497 109.8035 107.1409 109.8931 106.339 113.0085 109.9607 109.6771 110.0341 107.7198 106.1901 110.885 104.2752 104.4086 113.5829 113.4199 109.4943 110.6836 103.053 103.5074 114.9762 113.7309 109.7524 118.0028 118.8165 123.1481 117.9349 119.8803 122.1764 117.9322 120.2513 121.8048 118.7239 120.6278 120.6281 121.1346 119.3819 119.4834 121.1243 119.4211 119.4546 111.5983 111.5619 110.8041 108.1377 107.2812 107.2494 -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 9 10 5 5 5 10 10 10 5 5 5 9 9 9 3 4 11 3 3 4 4 5 5 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 2 2 13 13 2 2 12 12 11 11 28 28 11 11 29 29 16 16 17 17 15 15 17 17 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 5 5 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 11 11 11 11 11 11 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 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 2 2 7 24 25 7 24 25 8 26 27 8 26 27 1 1 1 12 13 12 13 12 13 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 1 24 25 1 24 25 1 24 25 1 26 27 1 26 27 1 26 27 15 28 15 28 16 29 16 29 14 30 14 30 14 31 14 31 12 30 12 30 13 31 13 31 32 33 34 32 33 167.8339 -94.0059 158.6044 35.9932 -78.898 54.465 -68.1461 176.9626 -151.2269 85.3489 -29.0119 -55.1202 -178.5444 67.0948 50.2325 -84.0782 163.2935 -147.3886 30.6007 -18.6712 159.318 100.4307 -81.58 61.5323 -178.5607 -62.127 -176.7068 -56.7998 59.6339 -60.3706 59.5364 175.9701 -61.8348 61.5462 177.9645 176.622 -59.997 56.4213 60.0754 -176.5436 -60.1253 -61.866 55.1689 -178.9645 176.8752 -66.0898 59.7768 61.7447 178.7797 -55.3538 62.3503 178.5932 -53.6704 -60.9902 55.2527 -177.0109 -176.3358 -60.093 67.6435 178.4259 -0.5444 0.5301 -178.4402 -178.287 0.4887 -0.4075 178.3683 -0.2775 179.7997 178.6677 -1.2552 0.0287 179.9578 -178.7269 1.2022 -0.0736 179.8491 -178.4537 1.4691 0.2015 -179.7276 178.5815 -1.3476 -151.7687 -30.6748 88.7462 29.8822 150.9761 -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 0 254.26389999999986 AuxInfo=1/0/N:17,6,7,8,15,16,12,13,9,10,14,11,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,14.1,15.1,16.3/rA:34S3SO1O1N2CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s6;s6;s1s7;s1s8;s2;s11;s11;;s12s14;s13s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.896479 0.000000 3.091752 1.473741 0.000000 3.636639 1.452545 2.492778 0.000000 1.619411 1.663931 2.501552 2.576016 0.000000 3.134840 5.762393 5.518368 6.728403 4.449076 0.000000 2.703093 5.511556 5.639159 6.264716 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1.107738 4.144877 2.148459 7.092362 8.359679 6.911780 9.253006 9.351010 8.096664 10.557542 2.490771 2.515103 4.355414 3.844519 1.772048 0.000000 2.423079 4.424727 5.049835 5.351790 2.584685 2.859399 2.221970 3.477932 1.103356 3.013304 5.175636 5.927472 5.512214 7.163682 6.880067 6.530735 8.451408 3.856432 2.666335 2.566775 3.124614 4.138447 4.323884 0.000000 2.423287 4.604634 5.416848 4.995120 3.017300 3.557148 2.217905 4.134201 1.100669 3.832258 5.719335 6.254795 6.422917 7.972562 7.385222 7.527903 9.331705 4.375412 3.854590 2.521720 2.537545 4.356047 5.185031 1.799835 0.000000 2.428372 3.633089 2.712458 4.880118 3.292359 3.557711 4.123758 2.234603 3.816133 1.101139 4.876371 6.176054 4.847223 7.274062 7.254888 6.174919 8.677358 4.390845 3.845585 5.169766 4.361303 2.560334 2.553112 3.996525 4.676558 0.000000 2.436721 3.892990 3.590762 5.317511 2.800022 2.832404 3.444184 2.221531 2.996639 1.103654 4.679537 5.912017 4.509458 6.748553 6.831407 5.674869 8.065563 3.836961 2.630795 4.278213 4.118868 3.125261 2.585610 2.723768 3.999122 1.803325 0.000000 5.359214 2.921991 4.371446 2.586114 3.783575 8.345852 7.744676 7.962159 6.250100 6.546368 2.167545 1.094929 3.448082 3.469841 2.200401 3.927602 4.751355 9.432232 8.296424 8.341892 8.083122 8.288721 8.685739 6.035280 6.042490 6.486519 6.329656 0.000000 4.653910 2.948847 2.793234 4.432077 3.445276 6.603052 6.863500 5.845886 5.789253 4.369790 2.171564 3.450305 1.094549 3.467522 3.927408 2.195898 4.747789 7.635331 6.298901 7.639999 7.451804 6.484816 6.057392 5.305016 6.350526 4.051467 3.801375 4.334522 0.000000 7.443492 5.000574 6.192376 5.046890 5.665851 10.077195 9.623263 9.767671 8.120660 8.306716 3.408576 2.171903 3.929596 2.179459 1.096331 3.438304 2.755761 11.181260 9.793910 10.110716 10.145001 10.277493 10.348920 7.629293 7.999543 8.259203 7.820956 2.533851 5.023697 0.000000 6.948915 5.012667 5.192123 6.197530 5.443414 8.683780 8.926309 8.128479 7.769515 6.719085 3.409040 3.929666 2.172115 2.180017 3.438079 1.096451 2.756130 9.708136 8.166152 9.537786 9.646207 8.879916 8.259111 7.064146 8.234191 6.514729 5.955651 5.023985 2.527946 4.345014 0.000000 8.776185 6.704338 7.292612 7.542662 7.050292 10.586778 10.624099 10.251827 9.335110 8.852548 4.844996 4.618452 4.110977 2.181467 3.430629 2.717975 1.104020 11.631386 9.992507 11.077980 11.394113 11.028638 10.480465 8.539987 9.601364 8.784593 8.039924 5.585931 4.835439 3.754526 2.510534 0.000000 8.938689 6.700382 7.608122 7.181720 7.118820 11.078515 10.866554 10.821399 9.452291 9.387997 4.844549 4.112737 4.616286 2.181002 2.720028 3.428644 1.104004 12.158774 10.571963 11.279147 11.566638 11.514759 11.214990 8.731939 9.514219 9.367500 8.669244 4.843187 5.579792 2.515388 3.750993 1.787887 0.000000 9.148319 6.656806 7.235418 7.203386 7.426882 11.377945 11.325729 10.887040 9.964706 9.401028 4.815285 4.342106 4.347397 2.174047 3.074532 3.081346 1.107365 12.454701 10.925397 11.879338 11.970903 11.534085 11.176201 9.314726 10.143694 9.180010 8.744291 5.188097 5.191600 3.179093 3.189300 1.780861 1.780484 0.000000 0.7921534 0.1705888 0.1617297 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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 51127 LenC2= 8863 LenP2D= 27036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.69D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 207 207 207 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1466.72337903254 -1466.72728324306 -0.003904210518 -1467.16101416085 -0.433730917790 -1464.17556657446 2.985447586388 -1467.11877426333 -2.943207688870 -1467.37942401955 -0.260649756222 -1467.41773029405 -0.038306274502 -1467.42221397405 -0.004483679993 -1467.42325613786 -0.001042163811 -1467.42332830542 -0.000072167561 -1467.42333062098 -0.000002315557 -1467.42323802509 0.000092595883 -1467.42323809924 -0.000000074145 -1467.42323847810 -0.000000378866 -1467.42323859775 -0.000000119641 -1467.42323864485 -0.000000047107 -1467.42323864564 -0.000000000791 -1467.42323864580 -0.000000000156 -1467.42323864584 -0.000000000041 -1467.42323864583 0.000000000006 -1467.42323865 20 1.464103156076e+03 -6.509552969795e+03 2.051133741812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33452609e+00 2.77906299e+00 -2.98729822e-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 16 16 8 8 7 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 -0.041404779 -0.043979681 0.011324721 -0.012216082 0.093583404 0.019850434 -0.046347929 -0.040328756 -0.157159325 0.035409910 -0.139559490 0.112723968 0.046265727 0.060052091 0.042842884 -0.010400960 0.005561543 -0.004514619 -0.014036159 0.007060137 0.005953021 -0.012263465 0.000849274 -0.012037421 -0.002240161 0.028887527 0.019733721 -0.002809521 0.001802014 -0.049152116 0.042137028 0.034088341 -0.002719469 -0.003802770 -0.004138998 0.016132416 -0.010316924 -0.005357970 -0.015530780 0.005168905 0.005686028 -0.002088293 -0.001853050 -0.001554786 0.000492055 0.000578400 -0.000730160 0.001990885 0.010514217 0.006231239 -0.000947040 0.000529675 -0.000826915 0.000821372 0.001912292 -0.000301073 0.000337760 0.003039905 -0.001593152 -0.000322548 0.001295407 -0.000498181 -0.001066762 0.000697041 0.000400273 0.001617353 0.002059299 -0.000344952 0.002050752 0.002529755 -0.006258485 -0.006362116 0.000643553 -0.006961756 -0.004111366 -0.002204799 0.002718547 0.010626926 0.001572951 0.002842960 0.008480400 -0.001535627 -0.001043333 0.000006485 -0.001587093 -0.000621674 0.001921494 0.002657283 0.002082195 0.004342454 0.002143177 0.001563697 -0.004892457 -0.000406975 0.001118658 -0.004030565 0.000215787 0.001480710 0.003875729 0.004055981 -0.001909276 -0.000189953 0.157159325 0.029921607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1467.52711825454 -1467.52722799958 -0.000109745039 -1467.52720957189 0.000018427699 -1467.52722910088 -0.000019528993 -1467.52732377118 -0.000094670298 -1467.52732399052 -0.000000219346 -1467.52732401356 -0.000000023036 -1467.52732413541 -0.000000121849 -1467.52732421025 -0.000000074836 -1467.52732421381 -0.000000003569 -1467.52732421391 -0.000000000100 -1467.52732421396 -0.000000000043 -1467.52732421395 0.000000000008 -1467.52732421 13 1.462018646412e+03 -6.375356619155e+03 1.985868705076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 402653184 MDV= 106986522 LenX= 106986522 LenY= 106937681 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= 24310 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 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 -88.263094 -88.183095 -18.728825 -18.728602 -14.005731 -9.960126 -9.943522 -9.936735 -9.935369 -9.929898 -9.925715 -9.925470 -9.917982 -9.915731 -9.912053 -9.911144 -9.897270 -7.854128 -7.781359 -5.873562 -5.872599 -5.871439 -5.801066 -5.800402 -5.794184 -0.934072 -0.837641 -0.822119 -0.790096 -0.759037 -0.718283 -0.717159 -0.690686 -0.683976 -0.638247 -0.603107 -0.590854 -0.562792 -0.557721 -0.531400 -0.517973 -0.460660 -0.456171 -0.436517 -0.433257 -0.424639 -0.420066 -0.409299 -0.393212 -0.390252 -0.385129 -0.382701 -0.380009 -0.375890 -0.364558 -0.348482 -0.345820 -0.343522 -0.324483 -0.321666 -0.319295 -0.308484 -0.306475 -0.306201 -0.276465 -0.233967 -0.229254 -0.217843 -0.214226 -0.205709 -0.201930 -0.174753 -0.065755 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5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74114 1.22718 0.98017 1.00456 1.10860 0.85286 1.79459 1.80155 1.79549 0.21085 0.20993 0.21072 0.65535 0.74377 0.66853 0.40714 0.61412 0.45411 0.74107 1.22733 0.97827 1.00480 1.14483 0.58900 1.79768 1.79611 1.79635 0.20997 0.20930 0.20826 0.69740 0.68669 0.70023 0.54467 0.43879 0.33533 1.13284 0.85898 0.97296 1.01408 1.18550 1.17581 0.90151 0.50773 0.47975 0.34873 1.13286 0.85893 0.97761 1.01273 1.21480 1.08263 0.96380 0.50191 0.42487 0.37391 1.16074 0.82953 0.92800 1.05273 0.65052 0.79113 1.16863 0.14592 0.32867 0.52383 1.17430 0.81430 0.72321 0.62394 0.92329 0.88292 0.84844 0.18529 0.12477 0.06436 1.17428 0.81430 0.72209 0.62524 0.85129 0.93159 0.87956 0.08809 0.21686 0.08422 1.17428 0.81429 0.72238 0.62036 0.85348 0.89523 0.91541 0.06803 0.12411 0.19435 1.17439 0.81412 0.72741 0.75141 0.89144 0.80829 0.92839 0.10592 0.15138 0.24329 1.17441 0.81409 0.72667 0.75855 0.90414 0.96086 0.75647 0.11204 0.27948 0.12336 1.17445 0.81391 0.75009 0.57561 0.80858 0.82980 0.93232 -0.00118 0.15562 -0.00118 1.17440 0.81404 0.75666 0.53914 0.87749 0.80094 0.93214 -0.00086 0.17932 0.17837 1.17440 0.81405 0.75678 0.52821 0.90651 0.78903 0.91484 0.11796 0.13662 0.09590 1.17446 0.81406 0.76199 0.38549 0.87710 0.78440 0.89973 -0.07095 0.10466 -0.18344 1.17440 0.81406 0.75279 0.54790 0.89427 0.80425 0.91111 0.15833 0.19134 0.11793 1.17440 0.81407 0.75281 0.54568 0.88291 0.81064 0.91621 0.06569 0.23185 0.17528 1.17419 0.81433 0.72362 0.73150 0.88542 0.91307 0.93408 0.16604 0.21345 0.24713 0.51392 0.26088 0.51182 0.28643 0.51011 0.25833 0.51060 0.26520 0.51018 0.26750 0.50950 0.25777 0.50371 0.20394 0.50842 0.20037 0.50394 0.17746 0.50465 0.22217 0.50657 0.20702 0.50918 0.22091 0.51500 0.24636 0.51523 0.24827 0.50984 0.26429 0.50967 0.26281 0.50604 0.25295 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 S S O O N 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 0.519346 0.893941 -0.577912 -0.544058 -0.579704 -0.364816 -0.387521 -0.381914 -0.596032 -0.610067 -0.038012 -0.251632 -0.234313 0.452497 -0.366392 -0.369538 -0.802836 0.225197 0.201746 0.231557 0.224205 0.222320 0.232738 0.292353 0.291211 0.318601 0.273176 0.286403 0.269912 0.238646 0.236504 0.225865 0.227523 0.241007 0.00000 -1.66429964e+00 2.67700747e+00 -6.59573343e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2302 6.8043 -1.6765 8.1856 -69.7161 -131.7803 -114.8300 -0.1574 -0.5846 1.7892 35.7260 -26.3382 -9.3879 -0.1574 -0.5846 1.7892 16.3812 77.2424 -47.8652 9.2270 54.1703 -4.7675 17.0483 32.6091 -23.5615 -9.4946 -6546.3716 -1142.0134 -853.9365 31.1184 21.4553 -15.3646 120.3508 3.4163 104.7348 -1389.3645 -1281.0518 -359.2062 34.0475 -24.0530 2.1119 0 -1467.5273242 8.704E-9 3.627E-5 26.5614196,-19.5817723,-6.9796472,-0.1170248,-0.4346568,1.3302156 C01 [X(C12H17N1O2S2)] -1.6642996 2.6770075 -0.6595733 @ -0.000113700 0.000007633 -0.000055625 0.000043815 -0.000059025 0.000214634 -0.000037273 -0.000046659 -0.000081827 -0.000022674 0.000113122 -0.000134926 0.000103041 0.000006213 0.000051049 0.000000409 -0.000005650 0.000013544 -0.000016876 0.000003726 -0.000014168 -0.000011458 -0.000009117 -0.000004731 0.000044962 -0.000026352 -0.000000330 0.000019413 -0.000006655 0.000041538 -0.000027473 -0.000014557 -0.000039648 0.000008746 0.000018942 0.000006500 0.000020607 0.000014457 0.000017161 0.000009349 0.000006155 0.000005089 0.000007961 -0.000001945 -0.000011140 -0.000014847 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AuxInfo=1/0/N:17,6,7,8,15,16,12,13,9,10,14,11,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,14.1,15.1,16.3/rA:34S3SO1O1N2CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s6;s6;s1s7;s1s8;s2;s11;s11;;s12s14;s13s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000250953 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H17NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.26389999999986 0 1 AuxInfo=1/0/N:17,6,7,8,15,16,12,13,9,10,14,11,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,14.1,15.1,16.3/rA:34S3SO1O1N2CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s6;s6;s1s7;s1s8;s2;s11;s11;;s12s14;s13s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27790.inp" -scrdir="/scratch/" chk=000250953-Freq.chk nprocshared=4 mem=3GB #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 000250953 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 32 32 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 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| 0.000189 0.000058 0.086805 0.029668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.433289e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1459.9419511611 220 500 220 72 72 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 34 34 34 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 0 254.26389999999986 AuxInfo=1/0/N:17,6,7,8,15,16,12,13,9,10,14,11,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,14.1,15.1,16.3/rA:34S3SO1O1N2CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s6;s6;s1s7;s1s8;s2;s11;s11;;s12s14;s13s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.938669 0.000000 3.196449 1.651255 0.000000 3.745221 1.635657 2.815159 0.000000 1.840339 1.862183 2.849574 2.955601 0.000000 3.295916 6.008598 5.871011 7.029465 4.567201 0.000000 2.840134 5.691011 5.919854 6.430586 4.127323 1.549397 0.000000 2.858413 5.308396 4.803116 6.398426 4.263754 1.548702 2.585839 0.000000 1.902318 4.425422 4.971032 5.142735 2.743851 2.585868 1.537113 3.133671 0.000000 1.929913 3.862748 3.382023 5.103075 2.960644 2.571037 3.119294 1.534333 2.868170 0.000000 4.430725 1.884345 2.887369 2.834710 2.806488 7.124283 6.901001 6.557065 5.533255 5.044585 0.000000 5.373906 2.828802 4.093934 3.073982 3.668339 8.174851 7.755582 7.743731 6.287158 6.268824 1.403090 0.000000 4.981856 2.840784 3.208896 4.099047 3.469593 7.207236 7.264237 6.578676 6.027246 5.072566 1.403497 2.468206 0.000000 7.033078 4.688089 5.455345 5.386769 5.278448 9.297866 9.174150 8.872767 7.796030 7.392790 2.804165 2.466879 2.467200 0.000000 6.615651 4.144505 5.236142 4.466569 4.837160 9.197936 8.853521 8.818020 7.387459 7.336436 2.412727 1.412634 2.833265 1.419817 0.000000 6.305010 4.152298 4.583662 5.217763 4.690450 8.359536 8.431861 7.825886 7.170900 6.355745 2.412744 2.833220 1.412287 1.420675 2.443971 0.000000 8.502933 6.205983 6.918527 6.848470 6.734833 10.611432 10.525768 10.237252 9.160388 8.783292 4.322421 3.857043 3.857311 1.518475 2.553113 2.553855 0.000000 4.291507 7.063008 6.841405 8.035493 5.658055 1.105889 2.175779 2.180196 3.521721 3.513739 8.220557 9.277526 8.279721 10.387206 10.303313 9.425038 11.686783 0.000000 3.704424 6.123946 6.057710 7.295169 4.572146 1.108963 2.182312 2.181532 2.836580 2.816602 6.967075 8.014625 6.898561 8.884596 8.906583 7.928890 10.111814 1.778470 0.000000 3.807461 6.542975 6.911622 7.237084 4.858054 2.185458 1.107696 3.533468 2.143204 4.124626 7.615519 8.371293 7.977434 9.727066 9.399572 9.055428 11.016119 2.485813 2.510111 0.000000 3.034979 5.948705 6.106164 6.480985 4.596002 2.188942 1.107977 2.854257 2.179297 3.522614 7.371945 8.203731 7.852403 9.816111 9.396971 9.095802 11.221352 2.508222 3.099228 1.773453 0.000000 3.042737 5.560456 4.979958 6.437066 4.713863 2.190621 2.851999 1.108338 3.524473 2.178932 7.030353 8.182514 7.192031 9.516941 9.353267 8.509487 10.933895 2.518459 3.100558 3.845794 2.673168 0.000000 3.833326 5.981815 5.258186 7.192174 5.058528 2.186522 3.534601 1.107738 4.144877 2.148458 7.092363 8.359678 6.911779 9.253005 9.351010 8.096664 10.557541 2.490771 2.515103 4.355414 3.844519 1.772047 0.000000 2.423079 4.424727 5.049835 5.351790 2.584685 2.859398 2.221970 3.477932 1.103356 3.013304 5.175636 5.927472 5.512213 7.163681 6.880067 6.530735 8.451408 3.856432 2.666335 2.566775 3.124614 4.138446 4.323883 0.000000 2.423287 4.604634 5.416848 4.995120 3.017300 3.557147 2.217905 4.134201 1.100669 3.832258 5.719335 6.254794 6.422917 7.972562 7.385223 7.527903 9.331705 4.375412 3.854590 2.521720 2.537545 4.356047 5.185031 1.799836 0.000000 2.428372 3.633089 2.712457 4.880118 3.292359 3.557712 4.123758 2.234603 3.816133 1.101139 4.876370 6.176054 4.847222 7.274061 7.254888 6.174918 8.677357 4.390845 3.845584 5.169766 4.361303 2.560334 2.553112 3.996525 4.676558 0.000000 2.436722 3.892990 3.590762 5.317511 2.800023 2.832405 3.444185 2.221531 2.996640 1.103654 4.679537 5.912016 4.509457 6.748552 6.831407 5.674868 8.065562 3.836962 2.630796 4.278214 4.118869 3.125261 2.585610 2.723768 3.999123 1.803325 0.000000 5.359213 2.921992 4.371447 2.586114 3.783574 8.345852 7.744676 7.962159 6.250100 6.546368 2.167545 1.094929 3.448082 3.469840 2.200401 3.927602 4.751355 9.432233 8.296424 8.341892 8.083123 8.288720 8.685739 6.035280 6.042491 6.486519 6.329656 0.000000 4.653910 2.948848 2.793235 4.432077 3.445277 6.603052 6.863500 5.845887 5.789254 4.369790 2.171565 3.450305 1.094549 3.467522 3.927408 2.195897 4.747788 7.635332 6.298901 7.639999 7.451805 6.484816 6.057393 5.305016 6.350527 4.051467 3.801375 4.334522 0.000000 7.443492 5.000574 6.192377 5.046890 5.665851 10.077195 9.623263 9.767671 8.120661 8.306716 3.408576 2.171904 3.929596 2.179459 1.096332 3.438304 2.755762 11.181261 9.793910 10.110717 10.145002 10.277493 10.348920 7.629293 7.999544 8.259203 7.820957 2.533851 5.023698 0.000000 6.948915 5.012667 5.192123 6.197531 5.443414 8.683780 8.926309 8.128479 7.769516 6.719086 3.409040 3.929666 2.172115 2.180016 3.438079 1.096451 2.756130 9.708136 8.166152 9.537786 9.646208 8.879916 8.259111 7.064146 8.234191 6.514728 5.955650 5.023985 2.527946 4.345014 0.000000 8.776185 6.704338 7.292612 7.542662 7.050291 10.586777 10.624099 10.251827 9.335110 8.852548 4.844996 4.618452 4.110977 2.181467 3.430629 2.717975 1.104020 11.631386 9.992506 11.077980 11.394113 11.028638 10.480465 8.539986 9.601364 8.784592 8.039923 5.585931 4.835438 3.754526 2.510533 0.000000 8.938688 6.700382 7.608122 7.181720 7.118820 11.078514 10.866554 10.821399 9.452291 9.387997 4.844549 4.112737 4.616286 2.181002 2.720028 3.428643 1.104004 12.158774 10.571963 11.279147 11.566638 11.514759 11.214990 8.731939 9.514219 9.367499 8.669243 4.843186 5.579792 2.515388 3.750992 1.787887 0.000000 9.148319 6.656807 7.235419 7.203387 7.426882 11.377945 11.325729 10.887040 9.964707 9.401029 4.815286 4.342107 4.347398 2.174048 3.074532 3.081346 1.107366 12.454701 10.925398 11.879338 11.970903 11.534085 11.176202 9.314727 10.143695 9.180010 8.744291 5.188098 5.191600 3.179094 3.189300 1.780861 1.780484 0.000000 C12H17NO2S2 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 0 254.26389999999986 AuxInfo=1/0/N:17,6,7,8,15,16,12,13,9,10,14,11,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.2,14.1,15.1,16.3/rA:34S3SO1O1N2CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s6;s6;s1s7;s1s8;s2;s11;s11;;s12s14;s13s14;s14;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7921534 0.1705888 0.1617297 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= 10440 NPrTT= 51127 LenC2= 8863 LenP2D= 27036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.69D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1466.77913602569 -1465.71533562912 1.063800396571 -1464.64666156870 1.068674060416 -1467.03040978307 -2.383748214371 -1467.36151261160 -0.331102828525 -1467.38973953828 -0.028226926684 -1467.50168355140 -0.111944013122 -1467.52183660053 -0.020153049129 -1467.52663391893 -0.004797318403 -1467.52714785075 -0.000513931815 -1467.52717066373 -0.000022812985 -1467.52718027001 -0.000009606278 -1467.52734430800 -0.000164037991 -1467.52734052072 0.000003787285 -1467.52734497772 -0.000004457006 -1467.52734494606 0.000000031667 -1467.52734501127 -0.000000065210 -1467.52734501424 -0.000000002969 -1467.52734501581 -0.000000001571 -1467.52734501589 -0.000000000085 -1467.52734501594 -0.000000000053 -1467.52734501595 -0.000000000004 -1467.52734502 22 1.462018482944e+03 -6.375356467080e+03 1.985868687959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 402653184 MDV= 106986158 LenX= 106986158 LenY= 106937317 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907172. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 4.23D+02 8.66D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 2.17D+02 2.97D+00. 102 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 7.22D-01 1.43D-01. 102 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 4.52D-04 2.01D-03. 67 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 7.38D-08 2.50D-05. 9 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 5.08D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.37D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 487 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.708 -0.319 162.604 -12.114 -15.278 152.327 419.271 4.106 359.569 -49.133 -46.802 346.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1964.500S Fri Feb 9 23:35:40 2018 -88.26310 -88.18309 -18.72883 -18.72861 -14.00573 -9.96012 -9.94352 -9.93674 -9.93537 -9.92990 -9.92572 -9.92547 -9.91798 -9.91573 -9.91205 -9.91115 -9.89727 -7.85413 -7.78135 -5.87357 -5.87260 -5.87144 -5.80106 -5.80040 -5.79418 -0.93407 -0.83764 -0.82212 -0.79010 -0.75904 -0.71828 -0.71716 -0.69069 -0.68397 -0.63825 -0.60311 -0.59086 -0.56279 -0.55772 -0.53140 -0.51798 -0.46067 -0.45617 -0.43652 -0.43326 -0.42464 -0.42007 -0.40930 -0.39321 -0.39025 -0.38513 -0.38269 -0.38001 -0.37589 -0.36456 -0.34848 -0.34582 -0.34352 -0.32448 -0.32166 -0.31930 -0.30849 -0.30647 -0.30620 -0.27647 -0.23396 -0.22925 -0.21785 -0.21423 -0.20571 -0.20193 -0.17475 -0.06575 -0.05355 -0.04611 -0.04433 -0.02621 -0.01933 0.01140 0.04276 0.04929 0.07233 0.08072 0.08518 0.09211 0.09365 0.10088 0.11171 0.11483 0.12118 0.13120 0.13657 0.15138 0.15223 0.15476 0.15987 0.16270 0.16571 0.17373 0.17482 0.18042 0.18638 0.19741 0.20124 0.21009 0.22208 0.24465 0.25797 0.26060 0.26580 0.27261 0.27920 0.28152 0.28452 0.28999 0.29770 0.30510 0.31726 0.32979 0.33196 0.33545 0.34193 0.34820 0.36476 0.36997 0.37594 0.38111 0.39415 0.39893 0.40568 0.41029 0.41443 0.42609 0.43200 0.43559 0.43772 0.46404 0.46574 0.48636 0.49643 0.50571 0.52628 0.54699 0.55407 0.58733 0.61766 0.62018 0.62700 0.63199 0.65040 0.65920 0.67919 0.70183 0.71671 0.73554 0.74439 0.74582 0.79316 0.80326 0.82598 0.83992 0.86499 0.86904 0.88620 0.90414 0.91588 0.92622 0.94008 0.95625 0.95773 0.98301 0.98735 1.00399 1.02679 1.03236 1.04262 1.07131 1.07576 1.08027 1.08414 1.08792 1.11563 1.12806 1.15314 1.16974 1.19909 1.21810 1.24895 1.26662 1.32790 1.33667 1.35155 1.40089 1.44919 1.56361 5.06643 5.08498 5.12558 5.14569 5.17367 5.25129 7.38374 7.48852 22.29302 22.43610 22.52292 22.52759 22.56922 22.57555 22.60952 22.62360 22.63508 22.65150 22.69457 22.77761 31.39612 41.44639 41.48082 191.62144 191.74883 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 S S O O N 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 0.519628 0.893843 -0.577868 -0.544027 -0.579693 -0.364920 -0.387361 -0.381882 -0.596242 -0.610306 -0.038113 -0.251570 -0.234265 0.452443 -0.366470 -0.369468 -0.802847 0.225206 0.201765 0.231550 0.224176 0.222306 0.232751 0.292374 0.291230 0.318653 0.273200 0.286388 0.269949 0.238644 0.236496 0.225879 0.227531 0.241020 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 S S O O N C C C C C C C C C C C C 0.519628 0.893843 -0.577868 -0.544027 -0.579693 0.062050 0.068365 0.073175 -0.012638 -0.018452 -0.038113 0.034818 0.035684 0.452443 -0.127826 -0.132973 -0.108418 0.00000 -1.66920958e+00 -2.60716045e+00 -8.87569527e-01 2.78707998e+02 -3.18967920e-01 1.62603620e+02 -1.21140583e+01 -1.52784201e+01 1.52327290e+02 -5.0109 0.0013 0.0014 0.0023 5.9485 11.4202 26.9422 29.9050 32.0925 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1175 29.7943 32.0899 35.3564 54.4642 82.1584 117.5565 134.1257 143.3544 153.7295 203.8394 213.1873 221.1937 272.0226 288.7638 314.4253 332.9130 350.0533 366.2926 379.2214 391.2582 408.0171 464.0086 486.3868 499.1736 548.5367 566.9468 592.9331 614.4892 623.6628 626.9646 711.8665 774.5340 791.1995 796.8767 803.4691 827.0548 834.9199 851.2933 891.9127 904.0375 941.7168 951.9640 959.4962 980.6712 989.8637 998.0000 1029.9164 1048.5738 1059.4831 1069.5497 1084.8687 1114.7673 1115.2820 1150.1146 1181.1547 1198.2683 1218.1673 1233.5120 1253.0776 1264.0378 1293.6298 1300.3395 1343.5933 1349.7864 1350.6910 1381.7749 1391.4187 1397.0735 1436.6485 1443.0442 1451.7417 1461.8519 1470.1233 1471.7741 1474.2416 1474.8710 1596.6894 1598.8823 2978.4642 2980.5729 2982.6805 2983.8457 3028.7362 3032.4230 3040.3609 3044.0457 3054.6459 3060.5690 3089.0294 3124.1959 3125.4243 3130.1110 3132.2658 3159.6463 3163.1133 3.6044 3.6741 1.0982 3.7222 7.0779 3.9964 4.5889 6.6480 5.4434 6.8266 3.2741 2.1117 7.0821 4.9872 5.3601 4.9955 2.2501 3.1090 4.8949 4.3990 5.6395 2.8699 4.6289 2.2185 2.9695 4.9440 5.9472 6.1138 4.5130 7.1782 11.3665 3.2856 6.3595 7.6704 1.5878 2.6846 1.3924 1.3951 1.2508 1.5419 14.7706 2.0190 2.1855 1.3214 1.3823 1.3945 5.1109 1.8989 1.5887 2.5059 1.1745 1.5666 1.6129 1.3106 1.2387 1.1504 1.3080 2.9389 1.3035 1.2287 1.2448 1.2667 1.1996 1.3603 1.4722 1.4419 6.0487 3.0657 1.2221 1.0945 1.0850 1.0817 1.0810 1.0892 1.0938 1.1195 2.1629 6.9777 6.1568 1.0386 1.0604 1.0630 1.0629 1.0769 1.0801 1.0826 1.0780 1.1000 1.0950 1.0999 1.1075 1.1081 1.0892 1.0893 1.0951 1.0962 0.0014 0.0019 0.0007 0.0027 0.0124 0.0159 0.0374 0.0705 0.0659 0.0951 0.0802 0.0565 0.2042 0.2174 0.2633 0.2910 0.1469 0.2245 0.3869 0.3727 0.5086 0.2815 0.5872 0.3092 0.4360 0.8765 1.1263 1.2664 1.0040 1.6450 2.6325 0.9810 2.2478 2.8290 0.5941 1.0211 0.5612 0.5730 0.5341 0.7227 7.1125 1.0549 1.1669 0.7168 0.7833 0.8051 2.9992 1.1867 1.0292 1.6573 0.7916 1.0863 1.1809 0.9605 0.9654 0.9456 1.1066 2.5695 1.1685 1.1367 1.1718 1.2489 1.1951 1.4469 1.5804 1.5499 6.8044 3.4970 1.4054 1.3310 1.3312 1.3432 1.3611 1.3869 1.3960 1.4336 2.7720 10.4810 9.2734 5.4284 5.5503 5.5719 5.5754 5.8205 5.8519 5.8960 5.8855 6.0475 6.0432 6.1838 6.3690 6.3775 6.2874 6.2969 6.4413 6.4623 2.0226 0.9764 0.3793 1.1674 0.8057 1.0935 1.5303 2.3033 0.9060 10.5438 1.0446 0.7675 11.2653 1.8864 14.3360 4.4836 2.1422 4.7304 4.4930 3.0148 5.6647 0.0765 69.9460 8.5112 18.9860 8.7227 54.7602 23.4907 4.3794 13.3125 150.8649 0.6525 38.1769 76.0053 0.3619 7.6352 28.1702 8.9000 2.3821 20.7744 96.9691 0.8634 22.9412 0.7680 0.4726 1.4533 3.4537 5.1685 23.2417 27.3493 0.4986 2.7856 0.2315 8.4792 2.9702 13.4681 6.4975 5.6311 1.2725 2.9992 2.2034 2.3484 1.5636 3.6166 2.3894 0.0835 0.1021 8.5989 13.1902 3.6452 28.1533 8.8299 23.7779 11.4923 15.7410 14.2995 21.7554 0.3016 8.8946 33.5746 24.7660 27.9047 27.2851 2.9358 10.4359 20.4208 15.7802 57.2066 20.8315 16.6235 1.0463 5.3052 16.7097 13.1552 4.3060 9.4690 16 16 8 8 7 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 -0.01 0.02 0.01 0.00 0.06 -0.05 -0.05 0.06 -0.06 0.06 0.06 -0.02 -0.01 0.09 -0.07 0.09 -0.09 0.04 0.01 -0.05 0.06 0.11 -0.10 0.04 -0.02 0.02 0.02 0.10 -0.03 -0.01 -0.02 0.02 -0.02 0.06 0.07 0.09 -0.12 -0.05 -0.10 -0.05 -0.05 0.03 0.05 0.03 0.11 -0.13 -0.09 -0.08 -0.07 -0.09 0.05 0.11 -0.15 0.07 0.13 -0.06 0.00 -0.01 -0.04 0.06 -0.03 -0.08 0.11 0.08 -0.14 0.08 0.18 -0.13 0.03 0.01 0.05 -0.03 -0.08 0.05 0.03 0.11 -0.04 -0.01 0.13 0.00 -0.05 0.13 0.12 0.16 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