Gaussian 09 GINC-KIMIK2022 CBGUSER 000292401 EM64L-G09RevD.01 10-Apr-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 244.1613999999999 0 1 AuxInfo=1/0/N:16,18,19,13,15,17,12,11,14,8,9,6,7,10,4,5,1,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:29O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s8;s1s4s9;s6;s7;s8;s5s11;s9;s4;s12s14;s13;s15s18;s11;s12;s13;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17500.inp" -scrdir="/scratch/" chk=000292401.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292401 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 6 6 6 7 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 16 17 18 18 19 10 5 5 7 10 16 14 7 8 11 12 9 13 10 15 14 20 17 21 18 22 17 19 23 24 25 26 27 19 28 29 1.216 1.221 1.222 1.3997 1.4429 1.4868 1.4681 1.4302 1.463 1.4018 1.4242 1.409 1.4118 1.4711 1.4111 1.3974 1.1005 1.3799 1.0897 1.3903 1.0912 1.413 1.3884 1.0952 1.1022 1.1022 1.1124 1.0974 1.4054 1.0919 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 2 2 3 7 7 8 4 4 6 6 6 9 8 8 10 1 1 4 6 6 14 7 7 17 8 8 18 5 5 11 9 9 19 4 4 4 24 24 25 12 12 14 13 13 19 15 15 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 10 16 16 3 14 14 8 11 11 6 12 12 9 13 13 10 15 15 4 9 9 14 20 20 17 21 21 18 22 22 11 17 17 19 23 23 24 25 26 25 26 26 14 27 27 19 28 28 18 29 29 123.1129 120.0224 116.8647 124.6444 117.7373 117.6182 120.1067 118.7818 121.1115 119.5666 120.8637 119.5697 119.085 122.2888 118.6262 121.7272 120.4724 117.8003 117.8067 125.7916 116.4017 120.7167 120.2078 119.0755 120.6289 120.2842 119.0869 120.4798 119.8621 119.658 119.7514 119.6029 120.6457 120.1176 118.838 121.0444 111.0698 111.0701 109.8381 109.9166 107.4045 107.4051 119.6572 121.1984 119.1444 120.6269 119.7948 119.5782 119.677 120.3348 119.9882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 16 16 7 7 16 16 7 7 7 10 10 10 2 2 3 3 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 6 6 13 13 6 6 9 9 8 8 15 15 8 8 10 10 6 6 20 20 7 7 21 21 8 8 22 22 5 5 11 11 9 9 23 23 13 13 28 28 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 7 7 7 7 10 10 10 10 16 16 16 16 16 16 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 6 12 6 12 1 9 1 9 24 25 26 24 25 26 11 17 11 17 4 12 4 12 9 13 9 13 14 20 14 20 17 21 17 21 10 15 10 15 18 22 18 22 1 4 1 4 19 23 19 23 5 17 5 17 14 27 14 27 19 28 19 28 12 27 12 27 18 29 18 29 15 29 15 29 -0.0062 179.9947 179.9982 -0.0008 179.9936 0.0031 -0.0107 179.9988 61.3508 -61.3085 -179.9793 -118.6451 118.6956 0.0248 179.9381 -0.0616 0.0443 -179.9554 0.0064 -179.9945 -179.9929 0.0062 -0.0038 179.9958 179.9955 -0.0048 -0.0025 179.9973 179.9981 -0.002 179.9933 -0.0089 -0.0058 179.992 0.0007 179.9997 -179.9989 0.0001 -179.9994 0.0013 0.0002 -179.9991 -179.99 -0.0003 0.011 -179.9993 -0.0002 -179.9997 179.9988 -0.0007 179.9987 -0.0016 -0.0011 179.9986 0.0017 -179.998 -179.9962 0.0042 -0.0004 179.9994 179.9989 -0.0013 -179.9983 0.0014 0.0021 -179.9983 0.0001 179.9999 179.9995 -0.0007 0.0002 -179.9996 -179.9995 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 174 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 8097 LenP2D= 27095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.94D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00544 0.00791 0.01082 0.01138 0.01298 0.01543 0.01631 0.01645 0.01701 0.01726 0.01797 0.01817 0.01985 0.02035 0.02047 0.02068 0.02075 0.02086 0.02095 0.02117 0.02129 0.02169 0.02183 0.07185 0.07623 0.09894 0.15582 0.15872 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16063 0.16078 0.19317 0.22002 0.22109 0.22657 0.23228 0.24527 0.24583 0.24868 0.24999 0.25000 0.25000 0.25111 0.26567 0.28775 0.32259 0.32668 0.33439 0.33442 0.33720 0.33935 0.34065 0.34224 0.34589 0.34665 0.34760 0.34886 0.35211 0.36695 0.37865 0.39359 0.39907 0.41029 0.42358 0.42715 0.43687 0.44068 0.44949 0.45443 0.46177 0.47150 0.48858 0.53411 0.65802 0.94711 0.96609 RFO step: Lambda=-1.89596320D-06. 1 2 0.00061217 0.00000028 0.00000019 0.00000009 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 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 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 2.39779 2.44493 2.44614 2.65480 2.69713 2.79709 2.78908 2.72289 2.77966 2.67158 2.69839 2.69697 2.69156 2.79805 2.68275 2.65339 2.06331 2.64316 2.06195 2.65446 2.06690 2.67179 2.65172 2.06807 2.08618 2.08618 2.07772 2.06470 2.68397 2.06972 2.06858 2.15036 2.09865 2.03417 2.16203 2.05881 2.06234 2.08203 2.06655 2.13460 2.10123 2.09372 2.08823 2.07212 2.14907 2.06200 2.12690 2.10725 2.04903 2.10069 2.14877 2.03373 2.10458 2.12156 2.05705 2.11438 2.09604 2.07276 2.10889 2.10168 2.07261 2.07777 2.08282 2.12259 2.09896 2.05640 2.12783 1.93272 1.93271 1.86851 1.91284 1.90818 1.90819 2.07003 2.12573 2.08742 2.10375 2.08686 2.09258 2.08552 2.10057 2.09709 0.00003 -3.14156 -3.14158 0.00002 -3.14136 -0.00011 0.00025 3.14149 1.06289 -1.06277 -3.14154 -2.07871 2.07881 0.00005 -3.14111 0.00048 -0.00048 3.14111 0.00005 -3.14155 -3.14158 0.00001 -0.00002 3.14154 -3.14158 -0.00001 0.00000 3.14159 3.14156 -0.00003 3.14158 -0.00001 -0.00001 3.14159 -0.00007 3.14155 3.14155 -0.00002 -3.14156 0.00002 0.00001 3.14159 3.14137 0.00013 -0.00025 -3.14148 0.00002 3.14159 -3.14155 0.00002 3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 -3.14159 0.00001 0.00000 -3.14159 -0.00001 3.14158 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00001 -0.00012 -0.00034 -0.00037 -0.00002 0.00004 0.00004 -0.00033 0.00001 -0.00002 -0.00014 -0.00010 0.00009 0.00005 0.00025 0.00007 0.00021 0.00007 -0.00010 0.00004 0.00009 0.00004 0.00033 0.00016 -0.00003 -0.00001 -0.00001 -0.00001 0.00004 0.00010 0.00002 0.00004 0.00004 -0.00016 0.00011 -0.00004 0.00002 0.00003 0.00004 0.00006 -0.00010 0.00002 -0.00005 0.00003 -0.00003 -0.00010 0.00012 0.00000 -0.00008 0.00008 -0.00004 0.00012 -0.00008 0.00010 -0.00008 -0.00002 -0.00006 0.00001 0.00005 -0.00006 0.00001 0.00005 0.00015 0.00017 -0.00033 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00003 0.00020 -0.00010 -0.00010 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00005 -0.00005 0.00005 0.00005 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 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00008 0.00008 -0.00008 -0.00008 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 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 -0.00024 -0.00054 -0.00058 -0.00010 0.00019 0.00017 -0.00097 -0.00006 -0.00007 -0.00035 -0.00031 0.00018 0.00009 0.00074 0.00014 0.00048 0.00025 -0.00026 0.00014 0.00019 0.00011 0.00082 0.00032 -0.00008 -0.00004 -0.00004 -0.00001 0.00014 0.00020 0.00005 0.00011 0.00015 -0.00075 0.00060 -0.00013 0.00005 0.00008 0.00014 0.00017 -0.00031 0.00006 -0.00014 0.00008 -0.00011 -0.00040 0.00051 0.00008 -0.00036 0.00029 -0.00015 0.00047 -0.00032 0.00048 -0.00047 -0.00002 -0.00039 0.00003 0.00036 -0.00027 -0.00001 0.00028 0.00063 0.00070 -0.00133 0.00004 0.00011 -0.00014 0.00009 0.00010 0.00012 0.00036 -0.00035 -0.00034 0.00099 -0.00048 -0.00051 -0.00003 0.00008 -0.00005 0.00012 -0.00003 -0.00009 -0.00018 -0.00019 -0.00013 -0.00014 -0.00086 0.00049 -0.00091 0.00044 0.00020 -0.00038 -0.00010 0.00025 -0.00033 -0.00005 -0.00046 -0.00047 0.00047 0.00045 -0.00013 -0.00013 -0.00001 0.00000 0.00011 0.00019 -0.00002 0.00006 -0.00002 -0.00004 0.00011 0.00009 0.00003 0.00000 0.00003 -0.00001 0.00022 0.00015 0.00014 0.00007 -0.00012 -0.00008 -0.00004 0.00000 0.00088 -0.00051 0.00095 -0.00044 -0.00006 0.00000 -0.00013 -0.00006 0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00005 -0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00020 -0.00053 -0.00057 0.00007 0.00000 0.00009 -0.00133 -0.00007 0.00005 -0.00032 -0.00028 0.00020 0.00012 0.00072 0.00012 0.00056 0.00021 -0.00026 0.00010 0.00018 0.00008 0.00086 0.00032 -0.00009 -0.00005 -0.00005 -0.00001 0.00013 0.00017 0.00005 0.00010 0.00025 -0.00061 0.00036 -0.00017 0.00006 0.00011 0.00018 0.00016 -0.00034 -0.00008 0.00008 0.00000 -0.00010 -0.00042 0.00051 0.00002 -0.00036 0.00034 -0.00023 0.00050 -0.00027 0.00064 -0.00050 -0.00015 -0.00035 0.00004 0.00031 -0.00029 0.00000 0.00028 0.00077 0.00080 -0.00156 0.00001 0.00013 -0.00014 0.00007 0.00008 -0.00001 0.00055 -0.00037 -0.00036 0.00111 -0.00047 -0.00064 -0.00003 0.00010 -0.00007 0.00015 -0.00004 -0.00011 -0.00018 -0.00018 -0.00012 -0.00013 -0.00083 0.00048 -0.00088 0.00043 0.00032 -0.00049 -0.00010 0.00037 -0.00044 -0.00005 -0.00038 -0.00039 0.00038 0.00038 -0.00013 -0.00012 -0.00001 0.00000 0.00011 0.00018 -0.00002 0.00006 -0.00002 -0.00004 0.00011 0.00009 0.00003 0.00000 0.00003 0.00000 0.00021 0.00014 0.00014 0.00007 -0.00012 -0.00007 -0.00004 0.00000 0.00086 -0.00049 0.00092 -0.00043 -0.00006 0.00000 -0.00013 -0.00006 0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00005 -0.00003 0.00001 0.00000 -0.00001 -0.00002 2.39758 2.44440 2.44557 2.65488 2.69712 2.79719 2.78775 2.72282 2.77971 2.67126 2.69811 2.69717 2.69168 2.79877 2.68288 2.65394 2.06353 2.64289 2.06205 2.65464 2.06698 2.67266 2.65204 2.06798 2.08613 2.08613 2.07771 2.06483 2.68414 2.06977 2.06868 2.15061 2.09804 2.03453 2.16186 2.05888 2.06245 2.08220 2.06672 2.13426 2.10115 2.09380 2.08823 2.07202 2.14865 2.06252 2.12692 2.10689 2.04937 2.10046 2.14926 2.03346 2.10522 2.12106 2.05690 2.11403 2.09609 2.07307 2.10861 2.10169 2.07289 2.07853 2.08362 2.12103 2.09898 2.05652 2.12769 1.93279 1.93279 1.86850 1.91340 1.90781 1.90783 2.07114 2.12526 2.08678 2.10371 2.08697 2.09251 2.08567 2.10053 2.09698 -0.00015 3.14144 3.14148 -0.00011 3.14100 0.00036 -0.00064 -3.14127 1.06321 -1.06326 3.14155 -2.07835 2.07837 0.00000 -3.14149 0.00009 -0.00009 3.14149 -0.00009 3.14151 -3.14159 0.00001 0.00008 -3.14146 3.14158 0.00004 -0.00002 3.14156 -3.14152 0.00006 -3.14158 0.00000 0.00001 3.14158 0.00015 -3.14149 -3.14150 0.00005 3.14151 -0.00005 -0.00003 -3.14159 -3.14096 -0.00036 0.00068 3.14128 -0.00004 -3.14159 3.14150 -0.00004 -3.14159 0.00001 0.00002 -3.14156 -0.00002 3.14158 -3.14159 0.00001 0.00000 -3.14158 3.14156 -0.00001 -3.14158 0.00001 0.00001 3.14159 0.00001 -3.14157 3.14156 -0.00002 0.00001 3.14159 3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000372 0.000083 0.002455 0.000612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.786413e-06 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 1 2 3 4 4 4 5 6 6 6 7 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 16 17 18 18 19 10 5 5 7 10 16 14 7 8 11 12 9 13 10 15 14 20 17 21 18 22 17 19 23 24 25 26 27 19 28 29 1.2689 1.2938 1.2944 1.4049 1.4273 1.4802 1.4759 1.4409 1.4709 1.4137 1.4279 1.4272 1.4243 1.4807 1.4197 1.4041 1.0919 1.3987 1.0911 1.4047 1.0938 1.4139 1.4032 1.0944 1.104 1.104 1.0995 1.0926 1.4203 1.0952 1.0946 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-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 7 7 10 2 2 3 7 7 8 4 4 6 6 6 9 8 8 10 1 1 4 6 6 14 7 7 17 8 8 18 5 5 11 9 9 19 4 4 4 24 24 25 12 12 14 13 13 19 15 15 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 10 16 16 3 14 14 8 11 11 6 12 12 9 13 13 10 15 15 4 9 9 14 20 20 17 21 21 18 22 22 11 17 17 19 23 23 24 25 26 25 26 26 14 27 27 19 28 28 18 29 29 123.2066 120.2437 116.5496 123.8752 117.9614 118.1633 119.2914 118.4049 122.3037 120.3916 119.9615 119.6468 118.7235 123.1324 118.1441 121.8626 120.7365 117.4009 120.3605 123.1153 116.5242 120.5835 121.5563 117.8602 121.1449 120.0945 118.7606 120.8307 120.4176 118.7517 119.0474 119.337 121.6157 120.2616 117.8228 121.9156 110.7367 110.736 107.0579 109.5979 109.3304 109.331 118.6043 121.7956 119.6001 120.5358 119.5685 119.8957 119.4914 120.3539 120.1546 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 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 10 10 16 16 7 7 16 16 7 7 7 10 10 10 2 2 3 3 8 8 11 11 7 7 11 11 7 7 8 8 4 4 6 6 6 6 13 13 6 6 9 9 8 8 15 15 8 8 10 10 6 6 20 20 7 7 21 21 8 8 22 22 5 5 11 11 9 9 23 23 13 13 28 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 7 7 7 7 10 10 10 10 16 16 16 16 16 16 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 6 12 6 12 1 9 1 9 24 25 26 24 25 26 11 17 11 17 4 12 4 12 9 13 9 13 14 20 14 20 17 21 17 21 10 15 10 15 18 22 18 22 1 4 1 4 19 23 19 23 5 17 5 17 14 27 14 27 19 28 19 28 12 27 12 27 18 29 18 29 15 29 15 0.0015 180.0017 180.0008 0.0011 180.0135 -0.0064 0.0141 -180.0057 60.8991 -60.8922 180.0033 -119.1015 119.1072 0.0027 -179.9722 0.0277 -0.0274 179.9726 0.0026 180.0024 -179.9993 0.0005 -0.0014 -180.0028 180.0006 -0.0008 0.0 180.0 -180.002 -0.002 -180.001 -0.0005 -0.0007 179.9997 -0.0038 -180.0025 -180.0024 -0.0011 180.002 0.0013 0.0006 -180.0002 -180.013 0.0075 -0.0142 180.0063 0.0011 -180.0 180.0023 0.0012 -180.0002 -0.0002 -0.0003 -180.0002 0.0005 180.0002 -179.9999 -0.0002 0.0001 -180.0003 180.0008 0.0005 -180.0 0.0003 0.0 180.0002 -0.0004 -180.0006 180.0007 0.0005 -0.0002 180.0 180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.1613999999999 AuxInfo=1/0/N:16,18,19,13,15,17,12,11,14,8,9,6,7,10,4,5,1,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:29O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s8;s1s4s9;s6;s7;s8;s5s11;s9;s4;s12s14;s13;s15s18;s11;s12;s13;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.520519 0.000000 8.234529 2.163420 0.000000 2.279821 6.333463 6.332284 0.000000 7.746767 1.220954 1.222005 5.672432 0.000000 4.107150 4.736922 4.132446 2.445485 3.771626 0.000000 3.571131 4.959046 4.959962 1.399715 4.272726 1.430232 0.000000 3.649456 6.042609 5.067080 2.855155 4.972982 1.462983 2.506996 0.000000 2.394814 7.212598 6.425862 2.476599 6.220477 2.475812 2.865331 1.408996 0.000000 1.216028 7.389263 7.024502 1.442872 6.569327 2.893886 2.499534 2.515807 1.471063 0.000000 5.507647 3.565545 2.731100 3.714816 2.478670 1.401789 2.437454 2.494923 3.763207 4.295357 0.000000 4.735821 4.116905 4.718081 2.456223 3.753163 2.466674 1.424244 3.806712 4.289513 3.798465 2.808017 0.000000 4.818704 6.412144 4.986464 4.266750 5.231686 2.517974 3.810564 1.411807 2.425803 3.791592 2.941472 4.984246 0.000000 6.297081 2.305308 2.304744 4.204359 1.468073 2.432833 2.804655 3.777143 4.908594 5.133522 1.397351 2.414551 4.338783 0.000000 2.852437 8.475258 7.476186 3.759282 7.420542 3.776949 4.276148 2.448106 1.411143 2.468137 4.941969 5.700388 2.801102 6.188492 0.000000 2.693667 6.991619 7.377319 1.486750 6.547790 3.811289 2.500413 4.341604 3.828419 2.496210 4.937741 2.874956 5.752941 5.116412 4.964109 0.000000 5.975114 2.738308 3.578956 3.715177 2.490199 2.833623 2.436208 4.296551 5.124172 4.935534 2.441697 1.379889 5.196703 1.412965 6.510398 4.254687 0.000000 5.048506 7.787997 6.268615 5.100021 6.597126 3.785536 4.939205 2.432562 2.792321 4.262602 4.331363 6.219110 1.390297 5.728532 2.415574 6.544625 6.547363 0.000000 4.239623 8.725919 7.410824 4.902344 7.581849 4.284968 5.133362 2.822390 2.425958 3.750630 5.169944 6.526517 2.428751 6.530938 1.388424 6.218478 7.117840 1.405381 0.000000 6.166726 3.890234 2.409895 4.614828 2.678982 2.174502 3.442614 2.728133 4.127217 4.955801 1.100498 3.908195 2.601750 2.158308 5.086359 5.928737 3.431669 3.936297 5.012395 0.000000 4.868137 4.772039 5.674902 2.704410 4.622546 3.457496 2.186632 4.689832 4.935950 4.145743 3.897722 1.089735 5.951652 3.399847 6.322142 2.511279 2.133925 7.122245 7.286721 4.997809 0.000000 5.780682 5.791615 4.136015 4.913896 4.576282 2.752001 4.172504 2.172093 3.418119 4.682089 2.613679 5.123908 1.091182 3.949449 3.892214 6.385992 5.040668 2.150572 3.414305 1.903581 6.170127 0.000000 2.528556 9.374586 8.495012 4.079467 8.365722 4.638728 4.884396 3.430521 2.163704 2.647650 5.894038 6.287310 3.896123 7.071510 1.095183 5.038198 7.241573 3.417628 2.166905 6.126257 6.763879 4.987280 0.000000 3.443301 6.867876 7.434139 2.145582 6.534116 4.174147 2.829300 4.855348 4.471003 3.226475 5.159010 2.870867 6.245227 5.163766 5.632994 1.102205 4.177875 7.103905 6.848479 6.183672 2.323221 6.800334 5.736468 0.000000 3.443725 6.867485 7.433783 2.145587 6.533501 4.173944 2.829020 4.855388 4.471246 3.226797 5.158636 2.870313 6.245281 5.163216 5.633368 1.102206 4.177245 7.104096 6.848806 6.183336 2.322652 6.800279 5.736956 1.804826 0.000000 2.192529 8.082905 8.366935 2.137874 7.592623 4.583358 3.417202 4.818337 3.993861 2.527773 5.825758 3.971332 6.196130 6.143213 4.882605 1.112438 5.350507 6.785664 6.230624 6.751141 3.610621 6.960265 4.712459 1.784906 1.784913 0.000000 6.895168 2.422097 3.903623 4.615547 2.691457 3.930636 3.440025 5.393616 6.200243 5.918242 3.426679 2.162655 6.264246 2.170472 7.593958 4.903457 1.097367 7.625885 8.215139 4.321415 2.478126 6.040196 8.298935 4.693607 4.692901 6.015896 0.000000 6.119511 8.264314 6.540756 6.166779 7.048158 4.667819 5.914081 3.420718 3.884249 5.354423 4.981527 7.131830 2.152653 6.363021 3.402117 7.622076 7.322894 1.091930 2.163880 4.375972 8.080324 2.472813 4.318502 8.162771 8.162953 7.877515 8.374196 0.000000 4.909113 9.780363 8.390797 5.871079 8.622263 5.374304 6.195259 3.911697 3.416734 4.621853 6.235513 7.597897 3.412431 7.605898 2.154558 7.116929 8.207095 2.166134 1.089336 6.014143 8.330873 4.307735 2.503384 7.761361 7.761751 7.013572 9.304411 2.488851 0.000000 0.6359951 0.2729261 0.1912105 -10.02308 -9.98827 -9.96877 -9.95016 -9.94815 -9.94659 -9.94149 -9.94130 -9.93927 -9.93706 -9.93046 -9.92840 -9.92651 -9.92584 -1.17081 -1.00054 -0.99999 -0.90283 -0.82783 -0.81403 -0.75566 -0.73874 -0.72226 -0.69214 -0.67496 -0.64954 -0.60879 -0.59186 -0.56847 -0.55345 -0.53352 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369.3650 0.5305 140.0536 -0.0741 0.1930 -0.0762 -1169.6547 -781.0886 -400.3634 -0.0932 0.0965 -26.1720 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 0 244.1613999999999 AuxInfo=1/0/N:16,18,19,13,15,17,12,11,14,8,9,6,7,10,4,5,1,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:29O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s8;s1s4s9;s6;s7;s8;s5s11;s9;s4;s12s14;s13;s15s18;s11;s12;s13;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.660325 0.000000 8.363628 2.283958 0.000000 2.340456 6.405315 6.407237 0.000000 7.833241 1.293800 1.294442 5.694873 0.000000 4.184252 4.821926 4.183695 2.469408 3.788469 0.000000 3.634326 5.032111 5.028334 1.404861 4.290085 1.440892 0.000000 3.707274 6.147266 5.125850 2.872158 5.008870 1.470934 2.512710 0.000000 2.419745 7.315381 6.499626 2.473240 6.261039 2.493638 2.861774 1.427173 0.000000 1.268854 7.467480 7.097044 1.427257 6.594835 2.915879 2.491370 2.541692 1.480664 0.000000 5.596002 3.641356 2.769964 3.742260 2.482388 1.413740 2.452116 2.526842 3.803543 4.328362 0.000000 4.792923 4.174464 4.796567 2.452818 3.768336 2.480045 1.427926 3.819536 4.289690 3.784059 2.819734 0.000000 4.865527 6.559941 5.066577 4.295617 5.307506 2.546083 3.837700 1.424312 2.446044 3.823020 3.004942 5.024682 0.000000 6.376007 2.375486 2.378522 4.218956 1.475918 2.447478 2.814184 3.808578 4.940343 5.150232 1.404111 2.418443 4.408601 0.000000 2.834113 8.599169 7.565088 3.757531 7.481377 3.805066 4.280780 2.474524 1.419653 2.478416 4.999022 5.708557 2.824803 6.237669 0.000000 2.739782 7.038262 7.445514 1.480157 6.556232 3.827406 2.501843 4.352075 3.818315 2.473145 4.953475 2.863821 5.775054 5.116764 4.951506 0.000000 6.059651 2.776713 3.655221 3.737344 2.494410 2.864610 2.461968 4.335229 5.156984 4.952338 2.460054 1.398698 5.267429 1.413852 6.555406 4.261937 0.000000 5.075069 7.953559 6.366007 5.129800 6.691455 3.825630 4.971714 2.460187 2.817882 4.297502 4.408878 6.264557 1.404680 5.811990 2.438969 6.565857 6.627904 0.000000 4.237158 8.882235 7.513995 4.920527 7.670238 4.326408 5.157778 2.856261 2.447917 3.777522 5.246550 6.559426 2.453089 6.606650 1.403230 6.225662 7.188683 1.420294 0.000000 6.274827 3.936012 2.392022 4.652872 2.650954 2.192364 3.458672 2.788833 4.201577 5.014888 1.091858 3.910441 2.708353 2.143959 5.187419 5.950505 3.428953 4.062509 5.137965 0.000000 4.909384 4.820533 5.758594 2.690558 4.640114 3.471026 2.189076 4.698783 4.925659 4.116870 3.910839 1.091134 5.986645 3.404918 6.315826 2.488815 2.148386 7.158885 7.306663 5.001334 0.000000 5.844606 5.971393 4.231942 4.963204 4.682881 2.796982 4.224079 2.191448 3.446218 4.725077 2.700703 5.195037 1.093757 4.051536 3.918271 6.430248 5.141886 2.155800 3.434734 2.036731 6.237715 0.000000 2.460818 9.474647 8.572936 4.051996 8.407591 4.652730 4.867247 3.448320 2.159481 2.634771 5.935829 6.268645 3.918604 7.099772 1.094378 4.997038 7.261402 3.446135 2.188706 6.214992 6.726583 5.012247 0.000000 3.491241 6.893308 7.490210 2.136990 6.527041 4.181140 2.823021 4.860551 4.460152 3.205190 5.161638 2.848265 6.264088 5.149010 5.622033 1.103959 4.168765 7.124190 6.856670 6.188953 2.290552 6.841472 5.698732 0.000000 3.491436 6.893039 7.489987 2.136981 6.526935 4.181105 2.822964 4.860576 4.460221 3.205217 5.161576 2.848149 6.264130 5.148913 5.622152 1.103958 4.168643 7.124274 6.856788 6.188901 2.290407 6.841492 5.698872 1.804165 0.000000 2.171602 8.110081 8.400838 2.086741 7.573991 4.556062 3.380922 4.777300 3.927734 2.451030 5.804752 3.939573 6.160946 6.115291 4.810174 1.099483 5.337727 6.745509 6.175544 6.738098 3.580664 6.946473 4.614984 1.797540 1.797546 0.000000 6.972387 2.437782 3.982912 4.631980 2.697736 3.956831 3.462011 5.427610 6.226722 5.926953 3.440642 2.181859 6.332318 2.172277 7.632283 4.906774 1.092592 7.703840 8.281275 4.310913 2.499531 6.141323 8.310152 4.681522 4.681384 6.005540 0.000000 6.147043 8.442542 6.640471 6.200172 7.154060 4.708909 5.950579 3.448137 3.913126 5.392684 5.062361 7.183598 2.165886 6.455243 3.431109 7.647035 7.410482 1.095249 2.183455 4.507051 8.123886 2.471267 4.356771 8.186741 8.186828 7.840710 8.460996 0.000000 4.893402 9.946881 8.503132 5.889908 8.721010 5.421033 6.222761 3.950889 3.442532 4.650255 6.319563 7.633468 3.442828 7.689357 2.172498 7.122888 8.282966 2.185742 1.094646 6.150500 8.351400 4.332510 2.535011 7.769218 7.769355 6.956968 9.375549 2.516073 0.000000 0.6310276 0.2661125 0.1874051 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 8079 LenP2D= 26987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.16D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -873.099857703019 -872.434104295697 0.665753407322 -870.886966330489 1.547137965208 -873.298625929698 -2.411659599209 -873.484531817960 -0.185905888262 -873.499666689344 -0.015134871384 -873.507430917414 -0.007764228069 -873.510011494019 -0.002580576605 -873.510852236383 -0.000840742364 -873.511110460692 -0.000258224309 -873.511250101897 -0.000139641206 -873.511296144401 -0.000046042504 -873.511303285809 -0.000007141408 -873.511173900565 0.000129385244 -873.511173259123 0.000000641441 -873.511174526189 -0.000001267065 -873.511174517560 0.000000008629 -873.511174624647 -0.000000107087 -873.511174641525 -0.000000016878 -873.511174641830 -0.000000000305 -873.511174641865 -0.000000000035 -873.511174641895 -0.000000000030 -873.511174642 22 8.704036056568e+02 -4.711713323128e+03 1.630677065605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19546018e+00 5.12693048e-01 6.97138737e-04 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.065821011 0.032802638 0.000004197 0.081470968 0.054011224 0.000015269 -0.005534079 -0.096931445 0.000048413 0.001587628 0.003007083 -0.000007991 -0.061345623 0.033801642 -0.000149552 -0.002002871 -0.000633642 -0.000003208 -0.004176355 0.003868648 -0.000000015 0.008509678 0.002252055 -0.000000488 -0.005144275 0.003990522 -0.000007071 0.058314570 -0.018735437 0.000012072 0.005479018 -0.011676131 0.000009909 -0.011781417 0.007396279 -0.000004950 0.007355266 -0.003183626 0.000001394 -0.010856773 0.009037699 0.000074333 -0.008197887 0.009578199 0.000000593 -0.008023479 0.002223043 0.000007122 0.019287541 -0.003477422 0.000009651 0.000691991 -0.012483848 -0.000000957 -0.009171899 -0.005336514 0.000000519 0.003156799 0.006501803 0.000000374 -0.000523157 0.001043932 0.000001364 -0.000571323 -0.002414035 -0.000001651 0.001196471 0.001133501 0.000000554 0.002483608 -0.000804734 -0.000742552 0.002481017 -0.000808408 0.000738693 0.006137678 -0.008377712 -0.000004295 -0.002053383 -0.001703502 -0.000001458 0.000320962 -0.002386052 0.000000120 -0.003269662 -0.001695759 -0.000000388 0.096931445 0.020037804 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -873.530223565301 -873.530245147018 -0.000021581718 -873.530236478119 0.000008668899 -873.530246979775 -0.000010501656 -873.530247543968 -0.000000564193 -873.530247731165 -0.000000187197 -873.530247755718 -0.000000024553 -873.530247759651 -0.000000003934 -873.530247759771 -0.000000000120 -873.530247759825 -0.000000000054 -873.530247760 10 8.694664609387e+02 -4.683728096049e+03 1.617282505665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 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 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 -18.799784 -18.799588 -18.758041 -14.211142 -14.082731 -10.026542 -9.995647 -9.979558 -9.959183 -9.954356 -9.948511 -9.948090 -9.947509 -9.944539 -9.944365 -9.935299 -9.933643 -9.931132 -9.929370 -1.108003 -0.976385 -0.952644 -0.905185 -0.827653 -0.810331 -0.755296 -0.738978 -0.720799 -0.692183 -0.678073 -0.655261 -0.611519 -0.591241 -0.573272 -0.556189 -0.534129 -0.506335 -0.489823 -0.480455 -0.468962 -0.464944 -0.446585 -0.442330 -0.437369 -0.423979 -0.418040 -0.411780 -0.403059 -0.397603 -0.389059 -0.382108 -0.365466 -0.364932 -0.356121 -0.344668 -0.329816 -0.325533 -0.301187 -0.289014 -0.268012 -0.257732 -0.252523 -0.243762 -0.238832 -0.232044 -0.221195 -0.138714 -0.102941 -0.089898 -0.056000 -0.031460 -0.000452 0.047424 0.059596 0.061107 0.077139 0.080759 0.097571 0.108048 0.116403 0.121266 0.122940 0.131606 0.135824 0.143668 0.151708 0.153444 0.165856 0.172159 0.180855 0.187065 0.195189 0.198396 0.211329 0.219471 0.230868 0.241148 0.241751 0.242424 0.258797 0.259057 0.265524 0.269939 0.282729 0.291313 0.291447 0.294559 0.302267 0.316003 0.318526 0.320262 0.334807 0.336457 0.349094 0.350782 0.352356 0.358624 0.363226 0.371840 0.382734 0.384422 0.385401 0.405330 0.409873 0.421083 0.424493 0.436641 0.449371 0.455402 0.468688 0.470637 0.491023 0.491349 0.502020 0.511659 0.519152 0.538347 0.548969 0.568410 0.570675 0.585976 0.591682 0.595451 0.612788 0.632936 0.652055 0.663717 0.676080 0.682182 0.686696 0.688701 0.708306 0.735492 0.764641 0.796590 0.798758 0.807894 0.834169 0.853596 0.879528 0.903235 0.908263 0.914737 0.941584 0.957089 0.967175 0.979150 0.996538 0.997650 1.025897 1.046600 1.058615 1.059108 1.111643 1.134788 1.141912 1.157634 1.167221 1.177224 1.223942 1.237844 1.268777 1.285166 1.364179 1.379350 1.424963 1.483619 1.522266 1.555870 1.701390 1.757197 22.221669 22.429821 22.485347 22.539741 22.544572 22.557182 22.579115 22.609405 22.649689 22.666466 22.697120 22.727507 22.747167 22.781264 31.345354 31.504902 41.449242 41.553185 41.560727 29.116825 29.116944 29.117227 22.046860 22.045208 15.955407 15.954624 15.953299 15.952624 15.953033 15.956498 15.953665 15.952413 15.951984 15.953759 15.955281 15.954030 15.955346 15.954010 2.490621 2.361172 2.815344 2.110237 1.615355 1.549775 1.740685 1.710957 1.619451 1.684148 1.652173 1.928550 1.575025 1.636756 1.785811 1.649022 1.245241 1.820823 1.920542 1.634048 1.683483 1.426919 1.094788 2.179033 1.311598 1.443287 1.796882 1.375059 1.322911 1.824237 1.020677 1.525489 1.660301 1.224752 1.478925 1.159208 1.553649 1.543625 1.440844 1.166980 2.422588 2.384684 1.302239 1.361238 2.580060 2.404744 1.700254 2.468850 1.553821 1.562016 1.758290 1.661198 1.931357 2.035318 2.090160 1.826778 1.485725 1.317598 1.837145 1.440984 1.220369 1.525031 2.049251 1.584699 1.754374 1.734108 1.040300 2.122967 1.762540 2.026756 1.491189 1.220567 1.757489 1.284474 1.784313 1.774852 1.676675 1.492371 1.283392 1.828972 1.493201 1.286859 2.067166 1.681349 1.571076 2.232977 1.314177 1.300407 2.143161 1.985185 1.676181 1.465308 1.486445 1.847013 1.446881 1.555317 1.497419 2.373639 2.131870 2.049494 1.728438 1.524162 2.278441 2.158997 2.267171 2.501961 1.466392 1.540826 2.610937 1.566122 2.414793 2.246448 2.340940 1.534398 2.321416 1.766977 2.586641 2.313598 2.506275 1.875167 2.780362 2.349868 2.420527 2.084826 3.191542 2.742716 2.803104 2.395177 2.306277 2.517543 2.376631 2.657302 2.332042 2.302388 2.413623 2.423824 2.568172 2.468933 2.292280 2.732877 2.853765 2.844613 2.733225 2.735853 2.733400 2.831970 2.816171 2.899792 2.855989 2.785388 2.793655 2.799770 2.550095 2.884371 2.797636 2.738396 3.061255 2.790554 2.913194 2.800729 3.030753 2.900951 2.766286 3.055982 3.689574 2.960173 3.087442 3.087000 3.907460 4.779679 5.212524 5.359425 57.411017 57.405993 57.411021 57.394249 57.403714 57.403063 57.407750 57.407101 57.403268 57.399017 57.401706 57.398032 57.386845 57.380562 80.066838 80.070636 105.851776 105.842360 105.838442 8.694664609387D+02 PT1837.400S 2018-04-10T02:29:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.222526 -0.187797 -0.191990 -0.240917 0.027627 0.309813 0.224587 0.325986 0.108332 0.059910 -0.556403 -0.303586 -0.356201 0.354843 -0.349635 -0.671131 -0.436938 -0.247010 -0.236280 0.268932 0.265683 0.232472 0.276216 0.242165 0.242150 0.293387 0.285543 0.239415 0.243353 0.00000 -10.02654 -9.99565 -9.97956 -9.95918 -9.95436 -9.94851 -9.94809 -9.94751 -9.94454 -9.94437 -9.93530 -9.93364 -9.93113 -9.92937 -1.10800 -0.97638 -0.95264 -0.90519 -0.82765 -0.81033 -0.75530 -0.73898 -0.72080 -0.69218 -0.67807 -0.65526 -0.61152 -0.59124 -0.57327 -0.55619 -0.53413 -0.50633 -0.48982 -0.48046 -0.46896 -0.46494 -0.44658 -0.44233 -0.43737 -0.42398 -0.41804 -0.41178 -0.40306 -0.39760 -0.38906 -0.38211 -0.36547 -0.36493 -0.35612 -0.34467 -0.32982 -0.32553 -0.30119 -0.28901 -0.26801 -0.25773 -0.25252 -0.24376 -0.23883 -0.23204 -0.22119 -0.13871 -0.10294 -0.08990 -0.05600 -0.03146 -0.00045 0.04742 0.05960 0.06111 0.07714 0.08076 0.09757 0.10805 0.11640 0.12127 0.12294 0.13161 0.13582 0.14367 0.15171 0.15344 0.16586 0.17216 0.18085 0.18706 0.19519 0.19840 0.21133 0.21947 0.23087 0.24115 0.24175 0.24242 0.25880 0.25906 0.26552 0.26994 0.28273 0.29131 0.29145 0.29456 0.30227 0.31600 0.31853 0.32026 0.33481 0.33646 0.34909 0.35078 0.35236 0.35862 0.36323 0.37184 0.38273 0.38442 0.38540 0.40533 0.40987 0.42108 0.42449 0.43664 0.44937 0.45540 0.46869 0.47064 0.49102 0.49135 0.50202 0.51166 0.51915 0.53835 0.54897 0.56841 0.57068 0.58598 0.59168 0.59545 0.61279 0.63294 0.65206 0.66372 0.67608 0.68218 0.68670 0.68870 0.70831 0.73549 0.76464 0.79659 0.79876 0.80789 0.83417 0.85360 0.87953 0.90324 0.90826 0.91474 0.94158 0.95709 0.96718 0.97915 0.99654 0.99765 1.02590 1.04660 1.05861 1.05911 1.11164 1.13479 1.14191 1.15763 1.16722 1.17722 1.22394 1.23784 1.26878 1.28517 1.36418 1.37935 1.42496 1.48362 1.52227 1.55587 1.70139 1.75720 22.22167 22.42982 22.48535 22.53974 22.54457 22.55718 22.57911 22.60941 22.64969 22.66647 22.69712 22.72751 22.74717 22.78126 31.34535 31.50490 41.44924 41.55318 41.56073 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 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0.11200 0.20897 1.17443 0.81408 0.75714 0.54065 0.91557 0.94839 0.73488 -0.03056 0.14793 0.23500 1.17441 0.81413 0.75543 0.54308 0.93639 0.92398 0.74655 0.10198 0.00151 0.23885 0.50856 0.21231 0.51579 0.21819 0.51754 0.24840 0.50871 0.21019 0.50977 0.24827 0.50977 0.24828 0.50063 0.20412 0.50613 0.20330 0.51486 0.24758 0.51462 0.24460 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 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.260259 -0.210495 -0.214708 -0.222403 0.015108 0.312084 0.219262 0.321049 0.114530 0.047559 -0.546967 -0.308951 -0.357986 0.398648 -0.342303 -0.663935 -0.434778 -0.237517 -0.236292 0.279130 0.266016 0.234059 0.281099 0.241952 0.241944 0.295243 0.290569 0.237561 0.240783 0.00000 -1.22354263e+00 5.22219450e-01 -2.18865167e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1099 1.3273 -0.0006 3.3814 -139.4077 -94.0101 -111.2910 21.3994 -0.0016 0.0012 -24.5047 20.8929 3.6119 21.3994 -0.0016 0.0012 -143.3558 9.5547 0.0106 -14.6762 -12.8454 -0.0031 10.5159 1.9567 0.0009 0.0023 -5431.3449 -1938.6416 -120.5943 397.6416 0.1685 148.8202 -0.0473 0.1864 -0.0626 -1198.9344 -807.4906 -404.1853 -0.0337 0.0682 -26.8833 0 -873.5302478 9.363E-9 1.577E-4 -18.2186813,15.5333282,2.6853531,15.9099171,-0.0011844,0.000877 C01 [X(C14H10N2O3)] -1.2235426 0.5222194 -0.0002189 @ 0.000130985 -0.000013513 0.000018735 -0.000270195 -0.000196022 -0.000043595 0.000040922 0.000375877 -0.000043692 -0.000085296 -0.000073940 0.000010025 -0.000057652 -0.000011717 0.000123856 0.000091272 -0.000073067 0.000001230 0.000126696 0.000064062 0.000002578 -0.000043318 -0.000075707 0.000001622 0.000050547 -0.000052396 0.000012857 -0.000207080 0.000231864 -0.000045657 -0.000386946 0.000238628 -0.000005403 0.000064651 0.000039940 0.000002634 0.000158501 -0.000033572 -0.000001676 0.000881404 -0.000563999 -0.000029387 -0.000041210 0.000101912 0.000002459 0.000170651 0.000026554 0.000001086 -0.000498671 0.000229502 -0.000006722 -0.000011014 -0.000065192 0.000000089 -0.000043514 -0.000073347 -0.000000920 -0.000022243 -0.000073030 0.000000106 -0.000024350 0.000046522 0.000000371 0.000045918 -0.000004159 0.000000179 0.000015700 -0.000033237 -0.000000412 -0.000049114 -0.000002424 -0.000010565 -0.000048845 -0.000001576 0.000010833 0.000012239 0.000019344 -0.000001036 0.000035350 0.000021271 0.000000339 -0.000004695 -0.000021405 0.000000325 -0.000030691 -0.000027174 -0.000000258 244.1613999999999 AuxInfo=1/0/N:16,18,19,13,15,17,12,11,14,8,9,6,7,10,4,5,1,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:29O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s8;s1s4s9;s6;s7;s8;s5s11;s9;s4;s12s14;s13;s15s18;s11;s12;s13;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000292401 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:16,18,19,13,15,17,12,11,14,8,9,6,7,10,4,5,1,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:29O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s8;s1s4s9;s6;s7;s8;s5s11;s9;s4;s12s14;s13;s15s18;s11;s12;s13;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18009.inp" -scrdir="/scratch/" chk=000292401-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292401 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000876 0.000157 0.002769 0.000932 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.181559e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1323.4488796433 210 496 210 66 66 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 29 29 29 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 0 244.1613999999999 AuxInfo=1/0/N:16,18,19,13,15,17,12,11,14,8,9,6,7,10,4,5,1,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:29O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s8;s1s4s9;s6;s7;s8;s5s11;s9;s4;s12s14;s13;s15s18;s11;s12;s13;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.660325 0.000000 8.363628 2.283958 0.000000 2.340456 6.405315 6.407237 0.000000 7.833241 1.293800 1.294442 5.694873 0.000000 4.184252 4.821926 4.183695 2.469408 3.788469 0.000000 3.634326 5.032112 5.028334 1.404861 4.290085 1.440892 0.000000 3.707274 6.147266 5.125850 2.872158 5.008870 1.470934 2.512710 0.000000 2.419745 7.315382 6.499626 2.473240 6.261039 2.493639 2.861774 1.427174 0.000000 1.268854 7.467480 7.097044 1.427257 6.594835 2.915879 2.491370 2.541692 1.480664 0.000000 5.596002 3.641357 2.769964 3.742259 2.482389 1.413739 2.452115 2.526842 3.803543 4.328362 0.000000 4.792923 4.174464 4.796567 2.452818 3.768336 2.480045 1.427927 3.819536 4.289691 3.784059 2.819734 0.000000 4.865527 6.559941 5.066576 4.295617 5.307506 2.546083 3.837699 1.424311 2.446045 3.823020 3.004942 5.024682 0.000000 6.376007 2.375486 2.378522 4.218956 1.475918 2.447478 2.814185 3.808578 4.940344 5.150232 1.404111 2.418443 4.408600 0.000000 2.834113 8.599169 7.565088 3.757531 7.481377 3.805066 4.280779 2.474524 1.419652 2.478416 4.999022 5.708557 2.824804 6.237669 0.000000 2.739782 7.038262 7.445514 1.480157 6.556231 3.827406 2.501843 4.352075 3.818314 2.473145 4.953474 2.863821 5.775054 5.116764 4.951506 0.000000 6.059651 2.776713 3.655221 3.737345 2.494410 2.864610 2.461968 4.335229 5.156984 4.952338 2.460055 1.398698 5.267430 1.413853 6.555407 4.261937 0.000000 5.075069 7.953559 6.366007 5.129799 6.691456 3.825629 4.971713 2.460186 2.817881 4.297502 4.408878 6.264557 1.404680 5.811989 2.438969 6.565856 6.627904 0.000000 4.237158 8.882235 7.513994 4.920526 7.670239 4.326407 5.157777 2.856260 2.447917 3.777522 5.246550 6.559426 2.453089 6.606650 1.403230 6.225662 7.188683 1.420294 0.000000 6.274827 3.936012 2.392021 4.652872 2.650955 2.192365 3.458672 2.788833 4.201578 5.014889 1.091859 3.910441 2.708353 2.143958 5.187420 5.950505 3.428954 4.062510 5.137965 0.000000 4.909384 4.820533 5.758594 2.690558 4.640113 3.471026 2.189077 4.698784 4.925659 4.116870 3.910838 1.091134 5.986646 3.404919 6.315826 2.488816 2.148386 7.158885 7.306663 5.001334 0.000000 5.844606 5.971393 4.231941 4.963204 4.682882 2.796982 4.224079 2.191448 3.446218 4.725077 2.700703 5.195037 1.093757 4.051536 3.918272 6.430248 5.141887 2.155800 3.434734 2.036731 6.237715 0.000000 2.460818 9.474647 8.572936 4.051995 8.407591 4.652730 4.867246 3.448319 2.159481 2.634771 5.935829 6.268645 3.918604 7.099771 1.094377 4.997037 7.261402 3.446134 2.188706 6.214993 6.726583 5.012247 0.000000 3.491241 6.893309 7.490209 2.136990 6.527040 4.181140 2.823021 4.860551 4.460152 3.205189 5.161638 2.848265 6.264088 5.149010 5.622033 1.103959 4.168764 7.124189 6.856670 6.188953 2.290552 6.841472 5.698732 0.000000 3.491436 6.893039 7.489987 2.136981 6.526934 4.181105 2.822963 4.860576 4.460221 3.205216 5.161575 2.848149 6.264130 5.148912 5.622152 1.103958 4.168642 7.124273 6.856787 6.188901 2.290407 6.841491 5.698872 1.804165 0.000000 2.171602 8.110080 8.400838 2.086740 7.573991 4.556062 3.380922 4.777300 3.927734 2.451029 5.804751 3.939573 6.160946 6.115291 4.810174 1.099483 5.337726 6.745508 6.175544 6.738098 3.580664 6.946473 4.614984 1.797540 1.797545 0.000000 6.972387 2.437783 3.982912 4.631980 2.697735 3.956831 3.462011 5.427610 6.226722 5.926952 3.440642 2.181859 6.332318 2.172277 7.632283 4.906773 1.092592 7.703840 8.281275 4.310913 2.499530 6.141323 8.310151 4.681522 4.681384 6.005539 0.000000 6.147043 8.442543 6.640471 6.200172 7.154061 4.708909 5.950579 3.448137 3.913126 5.392684 5.062361 7.183598 2.165886 6.455243 3.431109 7.647034 7.410482 1.095249 2.183455 4.507052 8.123886 2.471268 4.356770 8.186741 8.186827 7.840709 8.460996 0.000000 4.893402 9.946881 8.503132 5.889908 8.721011 5.421033 6.222761 3.950889 3.442531 4.650255 6.319563 7.633468 3.442828 7.689357 2.172498 7.122888 8.282966 2.185742 1.094647 6.150500 8.351400 4.332511 2.535011 7.769218 7.769355 6.956968 9.375549 2.516073 0.000000 C14H10N2O3 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 0 244.1613999999999 AuxInfo=1/0/N:16,18,19,13,15,17,12,11,14,8,9,6,7,10,4,5,1,2,3/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:29O1O1O1NNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s8;s1s4s9;s6;s7;s8;s5s11;s9;s4;s12s14;s13;s15s18;s11;s12;s13;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6310276 0.2661124 0.1874051 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= 9045 NPrTT= 47400 LenC2= 8079 LenP2D= 26987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.16D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -873.096762296212 -872.336624945582 0.760137350630 -870.828894339908 1.507730605674 -873.283074278967 -2.454179939058 -873.489287304306 -0.206213025340 -873.493230506924 -0.003943202618 -873.516984212256 -0.023753705332 -873.527955670176 -0.010971457920 -873.530019059293 -0.002063389116 -873.530273569539 -0.000254510246 -873.530312175442 -0.000038605904 -873.530330958426 -0.000018782983 -873.530339881479 -0.000008923053 -873.530342059841 -0.000002178362 -873.530278250164 0.000063809677 -873.530278572453 -0.000000322289 -873.530278477442 0.000000095011 -873.530278616218 -0.000000138776 -873.530278658412 -0.000000042193 -873.530278662524 -0.000000004112 -873.530278662773 -0.000000000249 -873.530278662837 -0.000000000065 -873.530278662825 0.000000000012 -873.530278663 23 8.694663109517e+02 -4.683727795222e+03 1.617282325964e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138699. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.06D-14 1.11D-09 XBig12= 1.32D+03 2.47D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 5.27D+02 6.26D+00. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 1.58D+00 1.24D-01. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 1.52D-03 4.69D-03. 76 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 4.31D-07 6.84D-05. 24 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 3.66D-11 5.67D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 6.32D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 450 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.403 4.397 220.187 -0.018 0.007 69.938 708.906 -28.774 523.839 -0.047 0.020 107.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2082.400S 2018-04-10T02:37:56.000+02:00 -18.79979 -18.79959 -18.75805 -14.21114 -14.08274 -10.02655 -9.99565 -9.97956 -9.95918 -9.95436 -9.94851 -9.94809 -9.94751 -9.94454 -9.94437 -9.93530 -9.93364 -9.93113 -9.92937 -1.10800 -0.97639 -0.95264 -0.90519 -0.82766 -0.81033 -0.75530 -0.73898 -0.72080 -0.69219 -0.67807 -0.65526 -0.61152 -0.59124 -0.57327 -0.55619 -0.53413 -0.50634 -0.48982 -0.48046 -0.46896 -0.46494 -0.44659 -0.44233 -0.43737 -0.42398 -0.41804 -0.41178 -0.40306 -0.39760 -0.38906 -0.38211 -0.36547 -0.36493 -0.35612 -0.34467 -0.32982 -0.32553 -0.30119 -0.28902 -0.26801 -0.25773 -0.25252 -0.24376 -0.23883 -0.23205 -0.22120 -0.13871 -0.10294 -0.08990 -0.05600 -0.03146 -0.00045 0.04742 0.05960 0.06111 0.07714 0.08075 0.09757 0.10805 0.11640 0.12126 0.12294 0.13160 0.13582 0.14367 0.15170 0.15344 0.16585 0.17215 0.18086 0.18706 0.19518 0.19838 0.21133 0.21946 0.23087 0.24115 0.24175 0.24243 0.25878 0.25905 0.26552 0.26993 0.28272 0.29131 0.29145 0.29456 0.30227 0.31601 0.31852 0.32025 0.33481 0.33645 0.34909 0.35078 0.35236 0.35863 0.36323 0.37184 0.38273 0.38442 0.38540 0.40532 0.40987 0.42108 0.42449 0.43664 0.44937 0.45540 0.46869 0.47062 0.49102 0.49134 0.50202 0.51166 0.51915 0.53835 0.54896 0.56841 0.57067 0.58597 0.59169 0.59544 0.61278 0.63293 0.65204 0.66371 0.67607 0.68218 0.68669 0.68871 0.70830 0.73549 0.76465 0.79659 0.79875 0.80788 0.83417 0.85358 0.87953 0.90323 0.90826 0.91473 0.94157 0.95709 0.96717 0.97914 0.99654 0.99764 1.02589 1.04659 1.05861 1.05912 1.11164 1.13479 1.14192 1.15763 1.16723 1.17722 1.22393 1.23784 1.26877 1.28516 1.36418 1.37934 1.42496 1.48361 1.52227 1.55587 1.70139 1.75720 22.22167 22.42982 22.48534 22.53974 22.54457 22.55718 22.57911 22.60940 22.64969 22.66646 22.69712 22.72751 22.74717 22.78126 31.34535 31.50490 41.44924 41.55318 41.56073 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 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.260241 -0.210487 -0.214711 -0.222431 0.015124 0.312081 0.219209 0.321034 0.114390 0.047566 -0.547009 -0.308881 -0.357946 0.398598 -0.342228 -0.663916 -0.434741 -0.237503 -0.236305 0.279138 0.266026 0.234055 0.281104 0.241958 0.241950 0.295246 0.290576 0.237556 0.240788 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 O O O N N C C C C C C C C C C C C C C -0.260241 -0.210487 -0.214711 -0.222431 0.015124 0.312081 0.219209 0.321034 0.114390 0.047566 -0.267870 -0.042856 -0.123891 0.398598 -0.061124 0.115238 -0.144165 0.000054 0.004483 0.00000 -1.24233961e+00 4.75725090e-01 -2.19003623e-04 3.03403025e+02 4.39678518e+00 2.20187012e+02 -1.79848054e-02 7.24271443e-03 6.99376981e+01 -8.5044 -0.0013 -0.0011 -0.0009 5.8530 6.2957 50.6940 61.0769 90.3719 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.6671 61.0745 90.3700 98.2827 133.0843 147.5938 200.3665 245.0975 261.3411 273.6965 280.7881 328.0003 358.1793 398.2959 418.1060 430.3926 431.1519 449.1793 506.8840 516.8892 543.4774 571.1630 609.4752 625.1501 657.5919 679.9617 682.4364 696.6257 744.1319 744.9073 789.7164 792.0862 840.1278 849.4130 867.7557 895.7741 939.9651 983.1731 983.4104 984.3620 1010.5823 1016.1429 1042.1483 1092.3941 1098.7085 1108.6881 1122.0562 1146.6806 1180.6740 1199.6055 1214.1775 1242.1039 1277.1783 1289.8333 1312.4107 1327.3156 1360.9561 1394.4286 1407.5160 1425.1240 1433.0586 1446.0395 1477.3709 1488.9402 1501.5563 1505.2462 1566.5190 1577.8628 1607.0698 1614.8523 1622.8235 2994.6464 3083.5647 3128.5071 3138.4567 3153.0732 3164.8334 3175.6693 3179.5252 3189.0110 3197.6953 7.8797 9.4534 3.6873 4.7677 8.4060 4.8735 5.0308 1.1050 5.9916 4.2487 7.4077 6.3747 5.0289 4.8857 5.5724 6.9038 3.2843 3.5980 7.8041 3.4427 9.1653 4.3365 5.2715 6.0643 7.5406 4.2586 6.4395 5.0219 9.7705 3.1604 2.1656 2.1157 1.6372 5.4401 5.1158 1.5431 1.5250 1.3709 5.0578 1.3443 1.3445 4.8077 2.1915 2.4220 2.4319 2.0728 1.3146 1.4824 1.1076 2.6192 4.3540 1.6534 2.2461 2.2481 1.9421 3.0312 10.6683 8.2063 3.9779 1.7440 2.3191 2.9621 1.1750 2.7911 1.0449 2.8661 6.9606 8.5752 9.1221 6.2749 7.0688 1.0349 1.1027 1.0987 1.0861 1.0897 1.0949 1.1002 1.0884 1.0905 1.0963 0.0119 0.0208 0.0177 0.0271 0.0877 0.0625 0.1190 0.0391 0.2411 0.1875 0.3441 0.4041 0.3801 0.4567 0.5739 0.7535 0.3597 0.4277 1.1814 0.5419 1.5950 0.8335 1.1537 1.3964 1.9212 1.1601 1.7670 1.4359 3.1876 1.0332 0.7957 0.7821 0.6808 2.3126 2.2697 0.7295 0.7939 0.7808 2.8819 0.7675 0.8090 2.9248 1.4023 1.7029 1.7296 1.5012 0.9752 1.1484 0.9097 2.2207 3.7818 1.5030 2.1587 2.2036 1.9709 3.1464 11.6421 9.4014 4.6431 2.0869 2.8061 3.6493 1.5110 3.6457 1.3880 3.8261 10.0639 12.5786 13.8808 9.6410 10.9682 5.4681 6.1775 6.3359 6.3034 6.3831 6.4616 6.5373 6.4830 6.5341 6.6046 5.7593 0.9721 0.0836 2.6256 2.6342 0.2725 2.3958 0.2968 2.3068 0.6251 0.0423 1.9885 0.0845 14.4762 8.4814 0.3972 1.5663 2.5480 0.1404 0.8414 12.0769 2.0392 3.4409 9.4371 0.6700 4.8433 1.3929 51.8185 17.8061 8.7793 23.8993 23.0839 46.4562 4.2486 0.5777 0.0759 18.5268 1.3976 57.8422 2.4567 0.3283 0.3958 20.0354 74.4387 11.5635 1.2464 0.0313 20.5589 17.1677 136.1800 529.0489 4.7520 96.1481 61.3878 7.7659 16.5316 96.5342 35.7178 14.4326 10.5592 77.7355 9.1632 75.2648 30.9774 20.6025 2.1880 69.9126 111.5578 215.5651 81.7295 7.2000 37.2141 19.6668 1.9372 2.0609 9.3123 7.5369 21.0267 3.6546 0.5847 4.3832 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.35 0.00 0.00 -0.04 0.00 0.00 0.39 0.00 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