Gaussian 09 GINC-KIMIK2075 CBGUSER 000182303 EM64L-G09RevD.01 17-Oct-2017 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 315.0889999999999 0 1 AuxInfo=1/0/N:14,19,15,16,10,18,17,13,12,11,2,1,8,9,7,4,5,6,3/E:(3,4)(6,7)(11,12)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:27ClClSO1O1O1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;;s3;;s8;s4s8s9;s7s9s10;s9;s3;s13;s13;s1s16;s2s15;s17s18;s10;s10;s14;s14;s14;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1026.inp" -scrdir="/scratch/" chk=000182303.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 000182303 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 35 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 7 8 8 9 9 9 10 10 10 13 13 14 14 14 15 15 16 16 17 18 19 17 18 5 6 8 14 11 12 10 11 11 12 13 12 20 21 15 16 22 23 24 18 25 17 26 19 19 27 1.7226 1.7223 1.4326 1.4399 1.7669 1.7217 1.2102 1.1985 1.4863 1.409 1.4497 1.4483 1.44 1.5286 1.1178 1.1164 1.4077 1.4076 1.1028 1.1039 1.1144 1.3948 1.0967 1.3944 1.0971 1.3967 1.3966 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 8 3 3 10 11 11 12 8 8 8 12 12 20 4 4 8 7 7 9 9 9 15 3 3 3 22 22 23 13 13 18 13 13 17 1 1 16 2 2 15 17 17 18 3 3 3 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 8 14 8 14 14 10 11 11 12 13 13 12 20 21 20 21 21 8 9 9 9 10 10 15 16 16 22 23 24 23 24 24 18 25 25 17 26 26 16 19 19 15 19 19 18 27 27 120.0438 106.291 111.4133 102.2446 111.5415 103.3159 120.819 128.0885 110.7826 110.2833 123.9907 125.7255 104.6149 111.108 111.9534 111.5973 110.7293 106.9249 124.4941 127.5348 107.9418 125.4859 128.1739 106.3401 119.5521 120.0139 120.4339 114.2728 113.3621 114.2606 105.2903 104.8237 103.7562 118.524 121.5357 119.9378 118.5495 121.5019 119.9477 118.6842 118.6175 122.6983 118.6667 118.6288 122.7045 117.0897 121.4545 121.4558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 14 14 5 5 5 6 6 6 8 8 8 3 3 3 11 11 11 3 3 10 10 12 12 13 13 11 11 13 13 11 11 12 12 8 8 20 20 21 21 9 9 16 16 9 9 15 15 13 13 25 25 13 13 26 26 1 1 16 16 2 2 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 12 20 21 12 20 21 4 9 4 9 4 8 4 8 7 10 7 10 15 16 15 16 7 9 7 9 7 9 18 25 18 25 17 26 17 26 2 19 2 19 1 19 1 19 18 27 18 27 17 27 17 27 92.4405 -80.551 -34.2271 152.7814 -150.1695 36.8389 -166.8942 -46.2367 72.37 -29.758 90.8995 -150.4938 79.3738 -159.9687 -41.362 -176.1004 63.3418 -56.1339 -1.996 -122.5539 117.9705 -6.7163 175.129 179.7188 1.5642 -178.5287 -0.4467 1.7193 179.8013 179.098 -0.7902 -1.1553 178.9565 -167.5149 12.5412 12.7716 -167.1723 -178.2415 1.6427 -58.0098 121.8744 60.9759 -119.1399 -179.9273 -0.5034 0.0163 179.4402 -179.9724 -0.3396 0.0843 179.7171 -179.978 -0.1043 0.5887 -179.5376 179.953 -0.1054 0.3143 -179.7441 179.9642 0.0251 0.0226 -179.9165 179.9588 -0.102 0.0851 -179.9757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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 27 27 27 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= 10153 NPrTT= 50506 LenC2= 8408 LenP2D= 26396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.97D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00251 0.00577 0.00653 0.01065 0.01100 0.01385 0.01821 0.02008 0.02062 0.02086 0.02122 0.02133 0.02143 0.02147 0.02150 0.02639 0.04369 0.05251 0.06595 0.07044 0.07164 0.07823 0.08422 0.09626 0.09989 0.12589 0.13330 0.15701 0.15793 0.16000 0.16014 0.16032 0.16484 0.18251 0.20711 0.23102 0.23511 0.23550 0.24199 0.24936 0.24999 0.25019 0.25043 0.25166 0.25847 0.27284 0.29121 0.29931 0.31108 0.31832 0.31978 0.32250 0.33300 0.33315 0.33436 0.33497 0.33980 0.34521 0.34817 0.36359 0.37549 0.40216 0.41409 0.41675 0.41945 0.44716 0.46026 0.46264 0.48148 0.60133 0.71906 0.97879 1.00519 1.03194 RFO step: Lambda=-1.08586043D-07. 1 2 0.00135486 0.00000083 0.00000062 0.00000018 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 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 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 3.43508 3.43481 3.05337 3.05929 3.61906 3.59746 2.36857 2.35925 2.77520 2.63952 2.74219 2.68976 2.71969 2.90819 2.08274 2.09033 2.68099 2.68018 2.07477 2.07745 2.07721 2.65469 2.06033 2.65504 2.06062 2.66082 2.66089 2.06370 2.10264 1.93016 1.92358 1.77743 1.95404 1.73391 2.08876 2.10516 1.97109 1.93124 2.16033 2.19141 1.79044 1.96049 1.97392 1.93328 1.91480 1.88970 2.21327 2.21330 1.85607 2.22099 2.19411 1.86808 2.08266 2.09101 2.10947 1.84191 1.83851 1.83058 1.97302 1.97527 1.98621 2.06288 2.11431 2.10574 2.06181 2.11286 2.10832 2.06930 2.06659 2.14728 2.06941 2.06762 2.14616 2.03873 2.12191 2.12254 1.69166 -0.91132 -0.56360 3.11660 -2.56971 1.11049 3.10292 -1.08868 1.01255 -0.78950 1.30208 -2.87988 1.07609 -3.11552 -1.01429 -2.76230 1.44434 -0.70121 -0.12060 -2.19714 1.94049 -0.42641 2.74896 -3.06288 0.11249 3.12117 -0.05420 -0.04134 3.06647 3.11812 -0.01953 -0.00210 -3.13975 -2.62333 0.52818 0.49420 -2.63747 -3.05704 0.08069 -0.96152 2.17621 1.12372 -2.02174 -3.13214 -0.01480 -0.00057 3.11677 3.13887 -0.02390 0.00735 3.12776 3.14046 -0.00512 0.02299 -3.12259 3.13843 -0.00907 0.01795 -3.12954 3.13940 -0.00039 0.00370 -3.13609 3.14124 -0.00216 0.00363 -3.13977 0.00001 0.00001 -0.00012 0.00002 -0.00013 0.00007 -0.00002 0.00009 0.00000 0.00005 -0.00004 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00004 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00001 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 -0.00012 -0.00012 -0.00022 -0.00005 -0.00053 0.00015 -0.00008 0.00015 -0.00007 0.00022 0.00002 -0.00010 0.00008 -0.00001 0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00004 0.00002 -0.00026 0.00024 -0.00021 0.00003 0.00004 0.00031 0.00022 -0.00017 -0.00005 -0.00008 0.00000 0.00008 0.00001 0.00004 0.00005 -0.00015 0.00009 -0.00005 -0.00022 0.00018 0.00004 0.00004 -0.00017 0.00013 0.00003 0.00003 -0.00006 0.00027 -0.00025 0.00006 0.00001 0.00011 -0.00018 0.00004 -0.00001 -0.00003 0.00004 0.00003 -0.00007 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00004 -0.00003 -0.00001 0.00004 0.00004 0.00019 0.00020 0.00005 0.00005 -0.00076 -0.00074 -0.00103 -0.00131 -0.00129 -0.00158 -0.00111 -0.00109 -0.00138 0.00042 0.00057 0.00055 0.00037 0.00052 0.00051 -0.00007 -0.00022 -0.00014 -0.00030 -0.00005 0.00009 -0.00016 -0.00002 -0.00021 0.00013 -0.00009 0.00024 -0.00144 -0.00159 -0.00158 -0.00172 0.00005 -0.00028 0.00004 -0.00029 -0.00006 -0.00038 -0.00014 -0.00015 0.00001 0.00000 0.00016 0.00022 0.00001 0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00005 -0.00003 -0.00010 -0.00009 0.00005 -0.00002 0.00004 -0.00003 -0.00001 0.00007 -0.00002 0.00005 0.00009 0.00008 -0.00005 0.00003 -0.00030 0.00012 0.00002 0.00001 0.00002 0.00000 -0.00008 0.00007 0.00010 -0.00007 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00006 -0.00005 -0.00006 -0.00001 0.00001 0.00004 -0.00002 0.00003 -0.00003 -0.00003 0.00005 -0.00002 0.00000 -0.00011 0.00001 0.00001 0.00010 0.00000 -0.00012 0.00009 0.00003 0.00003 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00006 -0.00004 0.00000 0.00000 -0.00001 0.00009 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00005 -0.00007 0.00004 0.00003 0.00036 0.00042 0.00032 0.00038 0.00030 0.00036 -0.00061 -0.00066 -0.00057 -0.00056 -0.00061 -0.00053 -0.00055 -0.00060 -0.00051 -0.00016 -0.00012 -0.00005 -0.00020 -0.00016 -0.00009 0.00006 0.00016 0.00011 0.00021 -0.00003 -0.00013 0.00006 -0.00004 0.00018 0.00001 0.00009 -0.00009 -0.00024 -0.00017 -0.00014 -0.00007 -0.00006 0.00011 -0.00018 -0.00001 -0.00011 0.00006 -0.00002 -0.00002 -0.00009 -0.00009 -0.00006 -0.00007 0.00001 0.00000 0.00003 0.00009 0.00003 0.00009 0.00002 0.00009 0.00003 0.00009 -0.00002 0.00004 -0.00009 -0.00003 0.00005 -0.00001 0.00000 -0.00006 -0.00003 -0.00003 -0.00027 -0.00002 -0.00083 0.00027 -0.00007 0.00017 -0.00005 0.00022 -0.00006 -0.00003 0.00017 -0.00008 0.00003 -0.00001 0.00004 0.00003 -0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00004 0.00001 -0.00020 0.00019 -0.00026 0.00002 0.00005 0.00035 0.00020 -0.00013 -0.00008 -0.00011 0.00005 0.00006 0.00000 -0.00006 0.00006 -0.00014 0.00019 -0.00004 -0.00034 0.00027 0.00007 0.00007 -0.00021 0.00014 0.00003 0.00005 -0.00008 0.00021 -0.00029 0.00006 0.00001 0.00010 -0.00009 0.00003 0.00000 -0.00003 0.00003 0.00004 -0.00007 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00040 0.00046 0.00051 0.00058 0.00034 0.00041 -0.00137 -0.00140 -0.00160 -0.00187 -0.00190 -0.00210 -0.00166 -0.00169 -0.00190 0.00025 0.00044 0.00050 0.00016 0.00035 0.00042 -0.00001 -0.00006 -0.00003 -0.00008 -0.00008 -0.00004 -0.00010 -0.00006 -0.00003 0.00013 0.00000 0.00016 -0.00168 -0.00176 -0.00171 -0.00179 -0.00001 -0.00016 -0.00014 -0.00030 -0.00016 -0.00032 -0.00016 -0.00017 -0.00008 -0.00009 0.00010 0.00014 0.00002 0.00006 0.00002 0.00009 0.00002 0.00009 -0.00003 0.00005 -0.00008 0.00001 0.00003 0.00002 -0.00005 -0.00006 0.00005 0.00006 -0.00002 -0.00001 3.43505 3.43478 3.05310 3.05927 3.61823 3.59773 2.36850 2.35941 2.77515 2.63974 2.74213 2.68973 2.71986 2.90810 2.08277 2.09032 2.68103 2.68021 2.07473 2.07747 2.07719 2.65469 2.06032 2.65503 2.06060 2.66079 2.66085 2.06371 2.10244 1.93036 1.92332 1.77745 1.95409 1.73426 2.08896 2.10502 1.97101 1.93113 2.16038 2.19147 1.79044 1.96043 1.97398 1.93315 1.91499 1.88966 2.21293 2.21357 1.85614 2.22106 2.19390 1.86822 2.08269 2.09106 2.10940 1.84212 1.83822 1.83064 1.97303 1.97537 1.98612 2.06290 2.11431 2.10571 2.06184 2.11290 2.10825 2.06927 2.06659 2.14731 2.06938 2.06762 2.14618 2.03870 2.12193 2.12255 1.69206 -0.91086 -0.56309 3.11718 -2.56937 1.11090 3.10156 -1.09008 1.01094 -0.79137 1.30018 -2.88198 1.07443 -3.11721 -1.01619 -2.76205 1.44478 -0.70070 -0.12043 -2.19679 1.94091 -0.42642 2.74890 -3.06291 0.11241 3.12109 -0.05424 -0.04145 3.06641 3.11809 -0.01940 -0.00210 -3.13960 -2.62501 0.52642 0.49249 -2.63926 -3.05705 0.08053 -0.96166 2.17591 1.12355 -2.02206 -3.13230 -0.01496 -0.00065 3.11669 3.13896 -0.02376 0.00736 3.12783 3.14048 -0.00503 0.02302 -3.12250 3.13840 -0.00901 0.01787 -3.12954 3.13943 -0.00037 0.00365 -3.13615 3.14128 -0.00211 0.00361 -3.13978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000021 0.006248 0.001355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.262904e-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 1 2 3 3 3 3 4 7 8 8 9 9 9 10 10 10 13 13 14 14 14 15 15 16 16 17 18 19 17 18 5 6 8 14 11 12 10 11 11 12 13 12 20 21 15 16 22 23 24 18 25 17 26 19 19 27 1.8178 1.8176 1.6158 1.6189 1.9151 1.9037 1.2534 1.2485 1.4686 1.3968 1.4511 1.4234 1.4392 1.5389 1.1021 1.1062 1.4187 1.4183 1.0979 1.0993 1.0992 1.4048 1.0903 1.405 1.0904 1.408 1.4081 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 5 5 6 6 8 3 3 10 11 11 12 8 8 8 12 12 20 4 4 8 7 7 9 9 9 15 3 3 3 22 22 23 13 13 18 13 13 17 1 1 16 2 2 15 17 17 18 3 3 3 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 8 14 8 14 14 10 11 11 12 13 13 12 20 21 20 21 21 8 9 9 9 10 10 15 16 16 22 23 24 23 24 24 18 25 25 17 26 26 16 19 19 15 19 19 18 27 27 120.4727 110.5902 110.2131 101.8392 111.958 99.3456 119.6773 120.6165 112.9354 110.652 123.7777 125.5584 102.5847 112.3278 113.0972 110.769 109.7101 108.2718 126.8108 126.8129 106.3449 127.2533 125.713 107.0333 119.3277 119.8059 120.864 105.5335 105.3388 104.8845 113.0459 113.1749 113.8012 118.1942 121.1412 120.6498 118.1329 121.0581 120.7977 118.5619 118.4071 123.0302 118.5682 118.4658 122.9656 116.8108 121.5767 121.6124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 6 6 14 14 5 5 5 6 6 6 8 8 8 3 3 3 11 11 11 3 3 10 10 12 12 13 13 11 11 13 13 11 11 12 12 8 8 20 20 21 21 9 9 16 16 9 9 15 15 13 13 25 25 13 13 26 26 1 1 16 16 2 2 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 10 11 10 11 10 11 22 23 24 22 23 24 22 23 24 12 20 21 12 20 21 4 9 4 9 4 8 4 8 7 10 7 10 15 16 15 16 7 9 7 9 7 9 18 25 18 25 17 26 17 26 2 19 2 19 1 19 1 19 18 27 18 27 17 27 17 96.925 -52.2149 -32.2921 178.568 -147.2335 63.6266 177.7844 -62.3769 58.0146 -45.2351 74.6035 -165.005 61.6552 -178.5062 -58.1147 -158.268 82.7546 -40.1762 -6.9097 -125.8871 111.1821 -24.4315 157.5038 -175.49 6.4452 178.8297 -3.1056 -2.3689 175.6958 178.6549 -1.1192 -0.1205 -179.8946 -150.3055 30.2626 28.3158 -151.1161 -175.1554 4.6232 -55.0909 124.6877 64.3843 -115.8371 -179.4584 -0.8478 -0.0327 178.578 179.8439 -1.3693 0.4209 179.2077 179.9351 -0.2935 1.3174 -178.9112 179.8187 -0.5194 1.0286 -179.3095 179.8743 -0.0222 0.2119 -179.6846 179.9796 -0.1239 0.208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.0889999999999 AuxInfo=1/0/N:14,19,15,16,10,18,17,13,12,11,2,1,8,9,7,4,5,6,3/E:(3,4)(6,7)(11,12)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:27ClClSO1O1O1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;;s3;;s8;s4s8s9;s7s9s10;s9;s3;s13;s13;s1s16;s2s15;s17s18;s10;s10;s14;s14;s14;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.368553 0.000000 8.048863 9.172925 0.000000 4.875481 6.946448 3.211468 0.000000 8.228807 9.668088 1.432557 3.673405 0.000000 9.198002 9.702834 1.439864 4.391258 2.488141 0.000000 6.942457 4.886382 5.204977 4.660034 5.747315 5.362905 0.000000 6.834098 7.419998 1.766853 2.319770 2.567884 2.504813 3.557760 0.000000 5.150959 5.144834 4.041519 2.388258 4.582690 4.746586 2.355657 2.311985 0.000000 7.470603 6.979501 2.832238 3.545609 3.500757 2.944313 2.457181 1.486277 2.383275 0.000000 5.431208 6.480818 2.859824 1.210207 3.442202 3.825846 3.529745 1.409022 1.449652 2.383380 0.000000 6.496648 5.458554 4.084320 3.550188 4.665476 4.401312 1.198488 2.385858 1.448285 1.528644 2.377953 0.000000 3.990579 3.990297 5.363043 3.001337 5.822798 6.149940 2.991153 3.694966 1.440004 3.787012 2.551308 2.570339 0.000000 7.702988 9.554459 1.721732 2.965078 2.611048 2.618791 6.218709 2.736316 4.588806 4.086748 3.203052 5.045416 5.675018 0.000000 4.509753 2.686379 6.496210 4.380147 7.002459 7.100082 2.835117 4.751834 2.460661 4.462819 3.806564 2.992292 1.407708 6.920660 0.000000 2.686540 4.509118 5.778535 2.836081 6.108095 6.787605 4.371020 4.333533 2.466361 4.811088 2.966417 3.821194 1.407643 5.775577 2.443479 0.000000 1.722634 3.969681 7.167915 4.151110 7.469998 8.171000 5.297372 5.718811 3.730641 6.108389 4.356264 4.971156 2.408684 7.084357 2.787120 1.394357 0.000000 3.969875 1.722284 7.744415 5.301129 8.199776 8.426539 4.155616 6.034522 3.727214 5.845166 4.952753 4.382509 2.408828 8.023495 1.394829 2.786836 2.382815 0.000000 2.687590 2.687291 8.074085 5.250238 8.442532 8.935496 5.252155 6.479347 4.262289 6.582697 5.215711 5.239051 2.822292 8.133544 2.449677 2.449342 1.396732 1.396560 0.000000 8.263931 7.429282 3.126774 4.261278 4.059868 2.732617 2.849076 2.157604 3.169920 1.117847 3.163496 2.200973 4.515510 4.295329 5.040995 5.601374 6.864895 6.427918 7.256864 0.000000 8.089040 7.532422 3.084341 4.245496 3.351828 3.134902 2.850092 2.167039 3.141613 1.116411 3.140763 2.188889 4.477928 4.615635 5.099099 5.473207 6.751634 6.459648 7.212314 1.795152 0.000000 8.038349 9.631717 2.396141 3.449271 3.560967 2.788706 6.379759 3.161655 4.871558 4.348706 3.618171 5.265471 5.925719 1.102771 7.074675 6.102751 7.367077 8.171837 8.337536 4.308017 5.034930 0.000000 8.380273 10.584139 2.385447 3.814253 2.851626 3.176403 7.256379 3.720714 5.611930 5.051819 4.192044 6.078377 6.663229 1.103916 7.948979 6.645900 7.922394 9.017864 9.044860 5.258247 5.446471 1.754080 0.000000 6.687924 8.984007 2.404803 2.163610 3.048686 3.539695 6.149178 2.838415 4.201270 4.304591 2.779659 4.962092 5.077950 1.114423 6.397806 4.955571 6.204661 7.380734 7.337277 4.696649 4.915528 1.756954 1.745178 0.000000 5.606235 2.824620 6.571445 4.942145 7.139126 6.971397 2.121001 4.806190 2.710290 4.187915 4.144736 2.672448 2.190767 7.184553 1.096734 3.446062 3.883618 2.162233 3.433699 4.621552 4.771267 7.281899 8.247790 6.817294 0.000000 2.825072 5.606025 5.236537 2.118905 5.479669 6.388442 4.928867 4.036787 2.719134 4.828172 2.645109 4.152256 2.190687 5.057928 3.446239 1.097133 2.162245 3.883756 3.433890 5.656521 5.464447 5.482333 5.829484 4.142772 4.367848 0.000000 2.850825 2.850711 9.139507 6.245038 9.485726 10.017189 6.249129 7.562580 5.352633 7.667980 6.282102 6.305970 3.912637 9.139868 3.438020 3.437652 2.174649 2.174507 1.090345 8.330472 8.284443 9.331274 10.026441 8.302968 4.330991 4.331150 0.000000 0.5180406 0.1437295 0.1158824 -18.78646 -18.78637 -14.09688 -14.07618 -10.08304 -10.06151 -9.99260 -9.99054 -9.98080 -9.98075 -9.95898 -9.93454 -9.93046 -9.93017 -9.20101 -9.20068 -7.97532 -7.02644 -7.02612 -7.01289 -7.01256 -7.01219 -7.01185 -5.99490 -5.99247 -5.99087 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97445 1.00974 1.08921 0.92564 1.80282 1.78462 1.80146 0.22682 0.22819 0.22757 0.92996 0.69953 0.90550 0.92807 0.55456 0.93999 0.74382 1.22404 0.97445 1.00974 1.08939 0.92580 1.79236 1.79447 1.80206 0.22759 0.22745 0.22752 0.79771 0.82419 0.91323 0.70906 0.75924 0.95205 0.74091 1.22758 0.97446 1.00735 1.17190 0.32007 1.79687 1.80113 1.80129 0.20957 0.20737 0.20757 0.70353 0.76583 0.76822 0.44723 0.25554 0.33045 1.13241 0.85926 0.96800 0.84285 1.30152 1.06290 1.06247 0.42819 0.23172 0.35046 1.13255 0.85901 0.96190 1.01640 1.18832 1.16390 1.05921 0.41957 0.38689 0.31850 1.13253 0.85904 0.95934 1.02124 1.14867 1.01677 1.24838 0.40234 0.29728 0.46395 1.13245 0.85919 0.97657 0.83409 1.23714 1.13998 1.03629 0.32511 0.28068 0.33049 1.15928 0.83090 0.80613 0.83991 0.92661 0.97770 1.16080 0.22563 0.23224 0.43833 1.15923 0.83096 0.82290 0.76129 0.96220 1.00094 1.11021 0.16041 0.16563 0.38975 1.17429 0.81418 0.73187 0.68391 0.88542 0.82104 0.94338 0.09365 0.08231 0.19977 1.17444 0.81435 0.79474 0.06792 0.84390 0.86457 0.80551 0.06265 0.05796 0.11420 1.17450 0.81407 0.79492 0.21393 0.91667 0.82688 0.75997 0.04255 0.10217 0.13305 1.17436 0.81408 0.76672 0.28110 0.80659 0.94361 0.83516 -0.10077 -0.22659 0.20264 1.17401 0.81428 0.72769 0.79659 1.00452 0.94309 0.87245 0.22763 0.17675 0.10779 1.17427 0.81400 0.74524 0.55523 0.89379 0.95834 0.80102 -0.04027 0.20910 0.21757 1.17427 0.81400 0.74536 0.55805 0.93679 0.91871 0.79839 0.01078 0.13570 0.21747 1.17436 0.81392 0.75152 0.63509 0.96297 0.80906 0.82916 -0.02859 -0.06077 0.24050 1.17436 0.81392 0.75161 0.63457 0.88196 0.88579 0.83317 -0.05536 -0.03277 0.24026 1.17431 0.81403 0.74919 0.51899 0.94768 0.89304 0.80151 0.16010 0.00158 0.20008 0.49640 0.21157 0.49870 0.21513 0.49382 0.21651 0.49332 0.19839 0.48093 0.17839 0.50007 0.18023 0.49948 0.18058 0.50871 0.20863 -1.1321 0.6069 -2.8551 3.1307 -139.6380 -138.5768 -128.9492 -2.9835 11.9862 -1.9517 -3.9167 -2.8554 6.7721 -2.9835 11.9862 -1.9517 18.4837 44.2120 23.9808 -30.2021 66.2150 -51.4690 -38.6115 13.1742 1.8684 29.6572 -8608.9153 -2125.2647 -434.9954 -361.5018 197.6524 -174.4039 287.7637 -8.6746 254.7741 -1784.8054 -1424.1263 -432.7084 -34.3884 -12.6860 -55.5660 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 0 315.0889999999999 AuxInfo=1/0/N:14,19,15,16,10,18,17,13,12,11,2,1,8,9,7,4,5,6,3/E:(3,4)(6,7)(11,12)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:27ClClSO1O1O1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;;s3;;s8;s4s8s9;s7s9s10;s9;s3;s13;s13;s1s16;s2s15;s17s18;s10;s10;s14;s14;s14;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548035 0.000000 8.088378 9.295959 0.000000 5.038562 6.965497 3.235077 0.000000 7.786832 9.737126 1.615773 3.508049 0.000000 9.509400 10.040669 1.618905 4.675445 2.807961 0.000000 6.981973 5.070877 5.310322 4.739291 5.926391 5.558715 0.000000 6.951741 7.429905 1.915125 2.370640 2.907734 2.749681 3.559973 0.000000 5.248307 5.242038 4.077642 2.419992 4.558363 4.975372 2.394993 2.279798 0.000000 7.541979 7.082448 2.934184 3.597353 3.832542 3.093136 2.483956 1.468574 2.382773 0.000000 5.576754 6.527325 2.888492 1.253392 3.422140 4.064115 3.573532 1.396776 1.451104 2.388812 0.000000 6.523746 5.581648 4.152298 3.572918 4.803234 4.596387 1.248459 2.347321 1.423360 1.538946 2.364018 0.000000 4.094773 4.095439 5.380411 3.008819 5.687224 6.389752 3.021236 3.663022 1.439196 3.785707 2.549352 2.545539 0.000000 8.138398 9.716461 1.903696 3.194658 2.891424 2.923991 6.434892 2.911331 4.793994 4.230594 3.403715 5.220249 5.885957 0.000000 4.626434 2.778366 6.530549 4.334903 6.972047 7.347735 2.942248 4.687597 2.466623 4.479151 3.771646 3.020157 1.418720 7.045124 0.000000 2.778555 4.627719 5.771525 2.918420 5.778770 7.026011 4.345569 4.349280 2.472255 4.800188 3.018819 3.766049 1.418291 6.093119 2.467549 0.000000 1.817766 4.076003 7.167201 4.205900 7.127821 8.426532 5.281245 5.732979 3.742667 6.108227 4.400497 4.931185 2.421714 7.389499 2.808667 1.404984 0.000000 4.075598 1.817624 7.775382 5.263029 8.098740 8.689637 4.234833 5.987440 3.739463 5.866127 4.934235 4.403352 2.422702 8.173376 1.404802 2.810097 2.398712 0.000000 2.778875 2.779605 8.094214 5.256134 8.210538 9.207526 5.282251 6.469271 4.281293 6.600214 5.233616 5.234276 2.842125 8.365865 2.471607 2.472495 1.408048 1.408081 0.000000 8.398367 7.421724 3.379363 4.345852 4.560785 3.095871 2.821638 2.145045 3.165026 1.102137 3.185005 2.187684 4.502299 4.479023 4.983656 5.630720 6.890081 6.387674 7.256640 0.000000 8.016535 7.709615 3.056687 4.240644 3.633931 3.010921 2.858824 2.157505 3.097709 1.106157 3.102064 2.177197 4.437007 4.699865 5.151180 5.353247 6.658576 6.500281 7.192164 1.789623 0.000000 8.557797 9.578748 2.439048 3.607760 3.770807 2.998945 6.317995 3.014217 4.875906 4.167507 3.628517 5.170508 5.990194 1.097920 6.995618 6.382459 7.653890 8.161347 8.491549 4.158396 4.792885 0.000000 8.927639 10.791315 2.437173 4.117577 3.083850 3.220606 7.422419 3.870138 5.820200 5.125825 4.411375 6.212412 6.909941 1.099339 8.107061 7.028790 8.312878 9.220179 9.353066 5.353821 5.447850 1.832749 0.000000 7.167993 9.158575 2.430509 2.406169 3.041784 3.775761 6.361604 2.968836 4.409222 4.420039 2.977105 5.121568 5.304816 1.099215 6.530905 5.312675 6.545554 7.543971 7.592459 4.839008 4.967897 1.834008 1.841783 0.000000 5.716501 2.905522 6.611408 4.859955 7.223042 7.200280 2.333921 4.705340 2.706699 4.209366 4.074879 2.743123 2.191196 7.226702 1.090282 3.459669 3.898761 2.173431 3.453502 4.519390 4.893994 7.052244 8.304642 6.861596 0.000000 2.908321 5.718042 5.208321 2.310703 5.025900 6.603861 4.860761 4.084333 2.714649 4.796279 2.739140 4.064227 2.190054 5.468185 3.459391 1.090431 2.175283 3.900424 3.455339 5.705760 5.271574 5.914715 6.315180 4.621407 4.368642 0.000000 2.922164 2.924140 9.157591 6.249715 9.229234 10.293755 6.278035 7.554673 5.373353 7.687096 6.301898 6.303347 3.934189 9.373592 3.461344 3.461771 2.187597 2.188000 1.092064 8.330811 8.266403 9.503874 10.346111 8.560253 4.354774 4.356289 0.000000 0.4820116 0.1395684 0.1137538 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= 211 211 211 211 215 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 10153 NPrTT= 50506 LenC2= 8346 LenP2D= 26058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.46D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 210 211 211 211 215 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2112.25515141191 -2111.78910821866 0.466043193254 -2112.72840010854 -0.939291889879 -2112.87244899548 -0.144048886939 -2112.93494886818 -0.062499872707 -2112.98304511364 -0.048096245456 -2112.98773069655 -0.004685582907 -2112.98801479616 -0.000284099611 -2112.98810169993 -0.000086903774 -2112.98810539670 -0.000003696770 -2112.98820129345 -0.000095896751 -2112.98819925992 0.000002033528 -2112.98820193397 -0.000002674041 -2112.98820188832 0.000000045644 -2112.98820197185 -0.000000083528 -2112.98820197675 -0.000000004896 -2112.98820197721 -0.000000000469 -2112.98820197718 0.000000000031 -2112.98820197719 -0.000000000005 -2112.98820198 19 2.107963778910e+03 -8.636247376625e+03 2.591734645851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206039. IVT= 180064 IEndB= 180064 NGot= 402653184 MDV= 49610226 LenX= 49610226 LenY= 49556885 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.45417528e-01 2.38789952e-01 -1.12326773e+00 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 17 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009534436 0.043108883 -0.009437492 0.033181514 -0.030117972 0.005661564 0.097559462 0.029991489 -0.079926859 0.006625944 0.061537386 -0.026866472 -0.047353270 0.114060426 0.161242296 -0.094161119 -0.166080001 -0.031711658 0.037739418 -0.059495796 0.027919987 0.059261240 -0.024166233 0.005814771 -0.010938712 -0.003067695 0.001991706 -0.019116988 -0.004977814 -0.002165624 -0.008537834 -0.054120794 0.024096519 -0.035550925 0.066229911 -0.030290400 -0.011401526 -0.002945798 0.000303858 0.008668089 0.057477677 -0.077435480 -0.003674308 -0.012694889 0.001973391 -0.009971829 0.008458716 -0.000363204 -0.004827035 -0.025872870 0.005548340 -0.018980222 0.018560052 -0.003462807 0.005035046 0.001509296 -0.000417734 0.004800290 0.005341828 0.004020597 0.004225553 0.000881057 -0.004858260 -0.000041566 -0.009263455 0.007505767 -0.005183843 -0.006613318 0.010494710 -0.002462714 -0.009262967 0.010946894 0.000686693 0.005335768 -0.000995219 0.003432197 -0.004234392 0.000542679 0.001452007 0.000421508 -0.000131873 0.166080001 0.041085929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2113.08210786693 -2113.08214185496 -0.000033988036 -2113.08214034449 0.000001510468 -2113.08214208376 -0.000001739266 -2113.08214211190 -0.000000028143 -2113.08214214747 -0.000000035569 -2113.08214215034 -0.000000002865 -2113.08214215057 -0.000000000232 -2113.08214215061 -0.000000000040 -2113.08214215056 0.000000000047 -2113.08214215 10 2.105945011077e+03 -8.540484437525e+03 2.545483928632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206039. IVT= 180064 IEndB= 180064 NGot= 402653184 MDV= 49610226 LenX= 49610226 LenY= 49556885 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97477 1.01009 1.09110 0.92950 1.80243 1.78243 1.80251 0.22716 0.22883 0.22777 0.92115 0.66536 0.91551 0.94311 0.57154 0.97446 0.74384 1.22401 0.97476 1.01009 1.09105 0.92967 1.79171 1.79314 1.80251 0.22806 0.22794 0.22777 0.78415 0.80239 0.91549 0.74249 0.77211 0.97439 0.74107 1.22733 0.97802 1.00546 1.16045 0.53649 1.79506 1.79655 1.79821 0.21042 0.20827 0.20893 0.66256 0.70336 0.71574 0.47415 0.28627 0.43945 1.13252 0.85916 0.97410 0.86176 1.29216 1.03776 1.05279 0.43052 0.25183 0.35056 1.13291 0.85884 0.98582 1.01924 1.18298 0.97646 1.08948 0.46895 0.35640 0.40857 1.13289 0.85886 0.98357 1.01949 1.05683 0.95207 1.24691 0.41037 0.34547 0.50368 1.13255 0.85911 0.98067 0.85643 1.23399 1.10456 1.03156 0.35106 0.29792 0.33303 1.15949 0.83072 0.82677 0.83471 0.90102 0.95605 1.13255 0.23429 0.18597 0.39554 1.15923 0.83095 0.82418 0.75528 0.96833 1.01756 1.09241 0.16658 0.17417 0.36088 1.17427 0.81418 0.73607 0.67569 0.88335 0.85439 0.92612 0.09898 0.10505 0.19338 1.17449 0.81434 0.79614 0.10859 0.83429 0.85658 0.80282 0.08794 0.05356 0.12542 1.17455 0.81411 0.79453 0.23566 0.90352 0.81527 0.75853 0.06369 0.10238 0.13494 1.17437 0.81413 0.76468 0.29723 0.80235 0.94093 0.83375 -0.11007 -0.24189 0.21512 1.17434 0.81418 0.74257 0.80213 0.99554 0.95743 0.72804 0.21350 0.19108 0.08943 1.17431 0.81403 0.75009 0.54846 0.89065 0.96328 0.78328 -0.02032 0.20715 0.21209 1.17432 0.81402 0.75051 0.55453 0.93271 0.92275 0.78133 0.03936 0.12818 0.21418 1.17449 0.81395 0.74870 0.66263 0.94546 0.76909 0.82355 -0.05657 -0.05880 0.25371 1.17449 0.81395 0.74861 0.66320 0.85462 0.85996 0.82338 -0.05792 -0.05616 0.25160 1.17435 0.81405 0.75192 0.53539 0.95103 0.88872 0.78755 0.15803 -0.02088 0.21088 0.50407 0.20558 0.50103 0.20558 0.49956 0.21856 0.49986 0.21050 0.49254 0.18199 0.50436 0.18627 0.50332 0.18511 0.50618 0.20649 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 Cl Cl S O O O O N N C C C C C C C C C C H H H H H H H H -0.035541 -0.035571 1.052221 -0.243157 -0.479651 -0.510135 -0.180874 -0.457115 -0.349582 -0.461474 0.345826 0.202815 0.509396 -0.708238 -0.323026 -0.311896 -0.076218 -0.075734 -0.251051 0.290351 0.293390 0.281879 0.289641 0.325476 0.309366 0.311569 0.287331 0.00000 -6.42860549e-01 -1.30078120e-01 -1.37145789e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6340 -0.3306 -3.4859 3.8640 -136.8392 -141.4982 -129.5684 1.0667 14.7330 0.7900 -0.8706 -5.5296 6.4002 1.0667 14.7330 0.7900 -12.0554 17.6952 12.0010 -30.1249 49.4282 -71.7180 -49.6844 8.5309 -8.3413 21.8113 -8712.0689 -2265.4839 -447.2088 -257.0151 320.3642 -91.9581 189.4006 6.9846 147.9797 -1869.6329 -1418.1049 -470.6158 -42.7121 0.9076 -29.1123 0 -2113.0821422 7.056E-9 4.341E-5 -0.6472562,-4.1111143,4.7583705,0.7930407,10.95366,0.5873347 C01 [X(C10H8Cl2N2O4S1)] -0.6428605 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-0.000001528 0.000000092 -0.000000093 315.0889999999999 AuxInfo=1/0/N:14,19,15,16,10,18,17,13,12,11,2,1,8,9,7,4,5,6,3/E:(3,4)(6,7)(11,12)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:27ClClSO1O1O1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;;s3;;s8;s4s8s9;s7s9s10;s9;s3;s13;s13;s1s16;s2s15;s17s18;s10;s10;s14;s14;s14;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000182303 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H8Cl2N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.0889999999999 0 1 AuxInfo=1/0/N:14,19,15,16,10,18,17,13,12,11,2,1,8,9,7,4,5,6,3/E:(3,4)(6,7)(11,12)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:27ClClSO1O1O1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;;s3;;s8;s4s8s9;s7s9s10;s9;s3;s13;s13;s1s16;s2s15;s17s18;s10;s10;s14;s14;s14;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1859.inp" -scrdir="/scratch/" chk=000182303-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 000182303 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 35 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000206 0.000053 0.034317 0.011463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.971469e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1775.9733758254 230 524 230 82 82 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 27 27 27 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 0 315.0889999999999 AuxInfo=1/0/N:14,19,15,16,10,18,17,13,12,11,2,1,8,9,7,4,5,6,3/E:(3,4)(6,7)(11,12)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:27ClClSO1O1O1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;;s3;;s8;s4s8s9;s7s9s10;s9;s3;s13;s13;s1s16;s2s15;s17s18;s10;s10;s14;s14;s14;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.548035 0.000000 8.088377 9.295958 0.000000 5.038562 6.965497 3.235076 0.000000 7.786831 9.737125 1.615773 3.508049 0.000000 9.509400 10.040669 1.618906 4.675446 2.807962 0.000000 6.981972 5.070876 5.310322 4.739291 5.926391 5.558716 0.000000 6.951741 7.429905 1.915125 2.370640 2.907734 2.749681 3.559973 0.000000 5.248307 5.242038 4.077642 2.419992 4.558362 4.975372 2.394993 2.279798 0.000000 7.541978 7.082448 2.934184 3.597352 3.832541 3.093136 2.483957 1.468574 2.382773 0.000000 5.576754 6.527325 2.888491 1.253392 3.422139 4.064115 3.573532 1.396776 1.451104 2.388812 0.000000 6.523745 5.581648 4.152298 3.572918 4.803234 4.596388 1.248459 2.347321 1.423361 1.538946 2.364019 0.000000 4.094773 4.095440 5.380410 3.008818 5.687223 6.389752 3.021236 3.663022 1.439195 3.785707 2.549352 2.545538 0.000000 8.138397 9.716460 1.903696 3.194657 2.891425 2.923991 6.434892 2.911330 4.793994 4.230594 3.403714 5.220249 5.885957 0.000000 4.626433 2.778366 6.530548 4.334903 6.972046 7.347735 2.942248 4.687597 2.466623 4.479151 3.771647 3.020157 1.418721 7.045124 0.000000 2.778555 4.627720 5.771525 2.918420 5.778769 7.026011 4.345569 4.349280 2.472255 4.800188 3.018819 3.766049 1.418291 6.093118 2.467549 0.000000 1.817766 4.076003 7.167200 4.205900 7.127821 8.426533 5.281245 5.732979 3.742666 6.108227 4.400497 4.931184 2.421714 7.389498 2.808667 1.404985 0.000000 4.075598 1.817623 7.775382 5.263030 8.098740 8.689637 4.234833 5.987441 3.739464 5.866128 4.934236 4.403352 2.422703 8.173376 1.404802 2.810097 2.398712 0.000000 2.778875 2.779606 8.094214 5.256133 8.210537 9.207526 5.282251 6.469271 4.281293 6.600214 5.233616 5.234276 2.842125 8.365864 2.471607 2.472495 1.408047 1.408081 0.000000 8.398366 7.421724 3.379363 4.345851 4.560784 3.095870 2.821638 2.145045 3.165026 1.102137 3.185004 2.187684 4.502298 4.479022 4.983656 5.630720 6.890080 6.387674 7.256640 0.000000 8.016535 7.709615 3.056687 4.240645 3.633930 3.010921 2.858824 2.157506 3.097709 1.106157 3.102064 2.177197 4.437007 4.699865 5.151180 5.353247 6.658576 6.500282 7.192164 1.789622 0.000000 8.557797 9.578748 2.439049 3.607760 3.770808 2.998945 6.317995 3.014217 4.875906 4.167507 3.628516 5.170509 5.990194 1.097920 6.995618 6.382459 7.653890 8.161348 8.491549 4.158396 4.792885 0.000000 8.927639 10.791314 2.437173 4.117577 3.083850 3.220606 7.422419 3.870137 5.820200 5.125824 4.411374 6.212412 6.909940 1.099340 8.107060 7.028789 8.312877 9.220179 9.353066 5.353820 5.447849 1.832749 0.000000 7.167993 9.158575 2.430509 2.406169 3.041784 3.775761 6.361604 2.968836 4.409222 4.420039 2.977104 5.121569 5.304816 1.099214 6.530905 5.312675 6.545555 7.543972 7.592459 4.839008 4.967897 1.834009 1.841782 0.000000 5.716501 2.905522 6.611407 4.859954 7.223041 7.200279 2.333920 4.705340 2.706699 4.209366 4.074879 2.743122 2.191196 7.226701 1.090282 3.459669 3.898761 2.173431 3.453503 4.519390 4.893994 7.052244 8.304642 6.861596 0.000000 2.908320 5.718043 5.208321 2.310703 5.025900 6.603861 4.860762 4.084333 2.714649 4.796279 2.739140 4.064228 2.190055 5.468184 3.459391 1.090431 2.175283 3.900425 3.455339 5.705760 5.271575 5.914715 6.315179 4.621407 4.368642 0.000000 2.922163 2.924140 9.157591 6.249715 9.229234 10.293755 6.278035 7.554673 5.373354 7.687096 6.301899 6.303347 3.934189 9.373592 3.461344 3.461772 2.187597 2.187999 1.092064 8.330811 8.266403 9.503874 10.346111 8.560253 4.354774 4.356290 0.000000 C10H8Cl2N2O4S 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 0 315.0889999999999 AuxInfo=1/0/N:14,19,15,16,10,18,17,13,12,11,2,1,8,9,7,4,5,6,3/E:(3,4)(6,7)(11,12)(17,18)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1/rA:27ClClSO1O1O1O1NNCC3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;;s3;;s8;s4s8s9;s7s9s10;s9;s3;s13;s13;s1s16;s2s15;s17s18;s10;s10;s14;s14;s14;s15;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4820116 0.1395684 0.1137539 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= 10153 NPrTT= 50506 LenC2= 8346 LenP2D= 26058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.46D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 210 211 211 212 216 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2112.28827678343 -2111.34926520407 0.939011579359 -2112.68583961591 -1.336574411840 -2112.88079023848 -0.194950622565 -2113.02405851180 -0.143268273321 -2113.05722106947 -0.033162557675 -2113.07679017601 -0.019569106538 -2113.08151579793 -0.004725621922 -2113.08195954293 -0.000443744994 -2113.08198953233 -0.000029989406 -2113.08200004216 -0.000010509825 -2113.08217472426 -0.000174682103 -2113.08217232026 0.000002403998 -2113.08217523376 -0.000002913498 -2113.08217497119 0.000000262575 -2113.08217528137 -0.000000310185 -2113.08217530511 -0.000000023742 -2113.08217530849 -0.000000003375 -2113.08217530865 -0.000000000160 -2113.08217530858 0.000000000064 -2113.08217530860 -0.000000000019 -2113.08217531 21 2.105944947225e+03 -8.540484625393e+03 2.545484127034e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206411. IVT= 180436 IEndB= 180436 NGot= 402653184 MDV= 49609854 LenX= 49609854 LenY= 49556513 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= 26565 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359034350. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.44D-14 1.19D-09 XBig12= 5.47D+02 8.97D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.44D-14 1.19D-09 XBig12= 3.33D+02 2.85D+00. 81 vectors produced by pass 2 Test12= 1.44D-14 1.19D-09 XBig12= 1.44D+00 1.60D-01. 81 vectors produced by pass 3 Test12= 1.44D-14 1.19D-09 XBig12= 1.60D-03 5.40D-03. 76 vectors produced by pass 4 Test12= 1.44D-14 1.19D-09 XBig12= 4.53D-07 8.71D-05. 22 vectors produced by pass 5 Test12= 1.44D-14 1.19D-09 XBig12= 8.21D-11 9.71D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.19D-09 XBig12= 2.80D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 425 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.371 5.857 205.639 -1.050 0.152 99.640 446.115 3.146 491.798 -11.913 -15.370 193.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1815.700S 2017-10-17T09:52:30.000+02:00 -100.72056 -100.72018 -88.34359 -18.80835 -18.80710 -18.79839 -18.79473 -14.10578 -14.08903 -10.08377 -10.06241 -9.99837 -9.99427 -9.99405 -9.99316 -9.98233 -9.94769 -9.94421 -9.94363 -9.19953 -9.19915 -7.93426 -7.02552 -7.02514 -7.01148 -7.01111 -7.01105 -7.01067 -5.95392 -5.95296 -5.95125 -1.03457 -1.01617 -1.00493 -0.94096 -0.92359 -0.88503 -0.84133 -0.80743 -0.77361 -0.75588 -0.71785 -0.70849 -0.69429 -0.65240 -0.62295 -0.60224 -0.56161 -0.55023 -0.50886 -0.50477 -0.49074 -0.48065 -0.46728 -0.46126 -0.45952 -0.44660 -0.43614 -0.42063 -0.41934 -0.41585 -0.41430 -0.41241 -0.40140 -0.39125 -0.37969 -0.37301 -0.35893 -0.32922 -0.32089 -0.31121 -0.28924 -0.28737 -0.28469 -0.28265 -0.28005 -0.27867 -0.27569 -0.26730 -0.25637 -0.24251 -0.23991 -0.14255 -0.09925 -0.09230 -0.07664 -0.07012 -0.05089 -0.04387 -0.02886 -0.01101 -0.00614 0.04341 0.06179 0.06725 0.07742 0.09175 0.10385 0.11420 0.11546 0.12848 0.13359 0.13871 0.15625 0.15742 0.16530 0.16924 0.18831 0.19325 0.19918 0.21369 0.21540 0.21769 0.24493 0.25702 0.26223 0.26479 0.26858 0.28138 0.28796 0.29631 0.31301 0.32003 0.32883 0.33875 0.34352 0.34971 0.35544 0.36518 0.37387 0.37983 0.39036 0.40010 0.41528 0.42097 0.42860 0.43606 0.45326 0.46608 0.48251 0.49445 0.49849 0.51183 0.52869 0.53772 0.55786 0.56852 0.57240 0.59274 0.60359 0.60669 0.61331 0.62606 0.63921 0.66026 0.66494 0.67673 0.68768 0.69524 0.70224 0.71674 0.73137 0.74197 0.74969 0.75994 0.77677 0.78981 0.79486 0.80437 0.82787 0.84756 0.86667 0.87252 0.87797 0.89532 0.91698 0.91827 0.95064 0.95903 0.97894 1.00193 1.01833 1.03802 1.04641 1.07258 1.08198 1.09905 1.12971 1.15628 1.21248 1.24501 1.29245 1.32880 1.34577 1.38723 1.42872 1.52946 1.63979 1.65257 5.01118 5.04188 5.07093 5.85394 5.86428 5.88323 5.89159 5.89672 5.90274 7.23156 8.75997 8.84526 22.23126 22.34037 22.37867 22.48142 22.48967 22.51889 22.54534 22.62383 22.66075 22.74472 31.42961 31.47873 41.37198 41.39889 41.49838 41.50641 191.45467 217.65487 217.75697 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 Cl Cl S O O O O N N C C C C C C C C C C H H H H H H H H -0.035516 -0.035581 1.052118 -0.243184 -0.479662 -0.510103 -0.180917 -0.457067 -0.349693 -0.461547 0.345892 0.202958 0.509472 -0.708266 -0.323188 -0.311826 -0.076230 -0.075738 -0.251026 0.290370 0.293418 0.281889 0.289657 0.325490 0.309367 0.311582 0.287329 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 18 19 Cl Cl S O O O O N N C C C C C C C C C C -0.035516 -0.035581 1.052118 -0.243184 -0.479662 -0.510103 -0.180917 -0.457067 -0.349693 0.122241 0.345892 0.202958 0.509472 0.188770 -0.013822 -0.000243 -0.076230 -0.075738 0.036303 0.00000 6.57073901e-01 1.13509886e-01 1.36610547e+00 2.66370807e+02 5.85654869e+00 2.05638801e+02 -1.05022135e+00 1.51579024e-01 9.96399252e+01 -0.0029 -0.0017 -0.0012 3.9524 4.9207 6.2334 18.6670 28.7897 51.5479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3970 28.7801 51.5396 63.4641 80.8506 125.4812 130.9413 145.0164 163.3239 171.1214 179.8796 187.3082 197.7023 208.6236 229.7704 250.9977 277.3392 292.3354 304.0214 344.1473 375.7589 384.6705 413.1201 444.6170 450.6125 511.1173 536.3402 570.1328 586.8192 594.8145 649.5746 669.9267 705.4896 731.3322 758.5456 770.0640 832.2731 862.1089 875.1399 879.9564 919.8387 970.5787 982.5644 984.1685 997.3227 1025.8232 1045.5623 1074.4910 1106.5500 1116.9864 1157.2475 1162.8713 1201.8476 1268.2143 1299.2145 1310.8408 1336.5061 1374.9591 1408.8260 1421.7648 1424.0892 1444.0394 1453.4166 1566.3553 1597.9414 1642.3697 1692.8988 3015.7472 3024.8905 3085.6436 3178.2066 3188.8712 3189.1652 3206.5863 3208.0001 10.0050 11.4645 7.8135 10.2721 6.5683 9.5291 8.9636 17.9602 5.7694 2.5182 1.2188 8.5888 4.6468 5.2978 4.1986 9.4719 6.9469 10.2368 7.3889 8.5441 11.7858 12.4878 8.5015 5.4760 8.7397 5.1682 3.8673 8.4592 4.7174 8.1426 4.6196 2.8878 9.7937 7.7316 10.7502 10.7883 11.9708 1.5086 1.4107 1.4748 2.8750 7.4835 5.0265 2.1136 1.3429 5.0631 2.0380 4.6936 1.6068 1.8585 7.3164 1.0988 4.8003 1.2103 1.8910 1.1647 3.5344 10.3002 1.0539 2.9021 1.0657 2.8881 1.1451 7.4411 7.1535 11.1486 12.5562 1.0618 1.0239 1.1013 1.1091 1.1082 1.0941 1.0930 1.0938 0.0020 0.0056 0.0122 0.0244 0.0253 0.0884 0.0905 0.2225 0.0907 0.0434 0.0232 0.1775 0.1070 0.1359 0.1306 0.3516 0.3148 0.5154 0.4024 0.5962 0.9805 1.0887 0.8549 0.6378 1.0456 0.7955 0.6554 1.6201 0.9571 1.6974 1.1485 0.7636 2.8719 2.4364 3.6444 3.7693 4.8855 0.6606 0.6365 0.6728 1.4332 4.1535 2.8592 1.2062 0.7870 3.1392 1.3127 3.1927 1.1592 1.3662 5.7730 0.8755 4.0852 1.1469 1.8806 1.1792 3.7197 11.4730 1.2324 3.4563 1.2734 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