Gaussian 09 GINC-KIMIK2075 CBGUSER 000295852 EM64L-G09RevD.01 18-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 184.17409999999995 0 1 AuxInfo=1/0/N:12,10,13,5,9,7,6,8,11,4,3,2,1/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:25SO1NN2CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s4s6;s7;s1s3s4;s7;s1;s5;s5;s9;s3;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-969.inp" -scrdir="/scratch/" chk=000295852.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 000295852 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 32 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 9 10 10 10 12 12 13 13 13 11 13 8 8 11 17 9 11 6 7 14 15 8 9 10 12 16 18 19 20 21 22 23 24 25 1.763 1.7977 1.213 1.4538 1.3917 1.0259 1.3976 1.3261 1.4982 1.5154 1.1086 1.116 1.4647 1.3684 1.4961 1.3342 1.0969 1.0983 1.098 1.0984 1.0833 1.0774 1.1004 1.1003 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 11 9 6 6 6 7 7 14 5 5 8 5 5 10 2 2 3 4 4 6 7 7 7 18 18 19 1 1 3 7 7 21 1 1 1 23 23 24 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 11 17 17 11 7 14 15 14 15 15 8 9 9 10 12 12 3 6 6 6 16 16 18 19 20 19 20 20 3 4 4 21 22 22 23 24 25 24 25 25 104.1231 120.5289 117.7706 121.6987 117.7109 110.6276 110.6502 109.779 111.131 109.454 105.0484 116.6248 122.9308 120.4307 115.5 121.2924 123.2076 116.0587 129.8053 114.1331 123.1675 114.0682 122.7643 111.3174 111.3074 112.3121 107.6682 106.961 107.0094 115.4951 120.4778 124.0268 122.9326 123.9945 113.0718 111.8902 111.8761 108.0889 106.9963 108.9542 108.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 11 11 17 17 8 8 17 17 11 11 9 9 7 7 14 14 15 15 6 6 14 14 15 15 5 5 9 9 5 5 8 8 5 5 5 12 12 12 5 5 10 10 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 11 11 13 13 13 8 8 8 8 11 11 11 11 9 9 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 3 4 23 24 25 2 6 2 6 1 4 1 4 6 16 1 3 8 9 8 9 8 9 10 12 10 12 10 12 2 3 2 3 4 16 4 16 18 19 20 18 19 20 21 22 21 22 179.4656 -0.7177 59.4529 -60.5997 179.4194 -179.3816 0.0645 1.0864 -179.4675 -179.8847 0.3059 -0.3714 179.8192 0.4418 -179.5478 179.6485 -0.5512 -89.0214 89.6353 147.3705 -33.9729 31.8786 -149.4648 -100.5792 79.3609 22.7514 -157.3085 138.3281 -41.7318 -2.1155 178.5322 179.1922 -0.1601 -178.6938 1.2949 -0.0867 179.9021 -64.1575 55.9684 175.9329 115.9037 -123.9704 -4.0059 -0.4679 179.9501 179.4675 -0.1145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5173 LenP2D= 17317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.65D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00401 0.00761 0.00819 0.00862 0.01216 0.01326 0.01413 0.01458 0.01903 0.02171 0.02289 0.02589 0.02966 0.02994 0.04376 0.05137 0.06414 0.07158 0.07308 0.09874 0.10075 0.10466 0.12224 0.13236 0.15928 0.16000 0.16000 0.16001 0.16003 0.16015 0.16064 0.16089 0.16256 0.19887 0.22741 0.23500 0.24169 0.24854 0.25004 0.25053 0.25086 0.25223 0.25773 0.26191 0.29802 0.31093 0.32017 0.32697 0.32712 0.33197 0.33639 0.33664 0.33872 0.33895 0.33912 0.34043 0.34155 0.35641 0.35829 0.36678 0.37545 0.43488 0.44232 0.46424 0.50531 0.58934 0.59532 0.96129 RFO step: Lambda=-7.07416211D-07. 1 2 3 0.00149092 0.00000174 0.00000000 0.00000211 0.00000152 0.00000152 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 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 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 3.44336 3.55387 2.39113 2.71910 2.61618 1.94022 2.63764 2.50572 2.86721 2.90529 2.09350 2.08604 2.77678 2.62502 2.86769 2.56708 2.07067 2.09458 2.09306 2.08496 2.06994 2.07245 2.07504 2.07492 2.08016 1.73644 2.15567 2.01183 2.11565 2.03851 1.95571 1.90807 1.89259 1.91045 1.90655 1.88924 2.05233 2.16085 2.06996 2.02563 2.11380 2.14373 2.08757 2.21821 1.97731 2.18198 1.99892 2.10228 1.93709 1.94010 1.94760 1.86514 1.88639 1.88435 2.02026 2.12048 2.14244 2.11840 2.12035 2.04418 1.90841 1.90819 1.83605 1.92088 1.94408 1.94404 -3.13164 0.01055 1.05105 -1.05303 3.14068 -3.11807 0.01001 0.01491 -3.14019 -3.12996 0.01104 0.02074 -3.12145 -0.01185 3.12931 3.13009 -0.01087 -1.49220 1.63922 2.66983 -0.48194 0.61354 -2.53823 -1.33421 1.80005 0.78558 -2.36335 2.85136 -0.29758 -0.05430 3.10202 3.09693 -0.02994 -3.09813 0.04392 0.03319 -3.10795 -1.07867 0.99468 3.09933 2.07040 -2.13943 -0.03478 -0.01686 -3.13335 3.11688 0.00039 0.00020 -0.00016 0.00035 -0.00005 -0.00017 0.00004 -0.00009 0.00014 0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00010 0.00004 0.00012 0.00002 0.00005 0.00003 -0.00002 0.00002 0.00005 0.00001 0.00001 0.00002 -0.00012 0.00008 -0.00006 -0.00002 -0.00006 0.00008 -0.00005 -0.00005 -0.00002 -0.00002 0.00005 0.00007 -0.00005 -0.00003 0.00005 -0.00005 0.00001 0.00001 0.00002 -0.00003 0.00003 0.00004 -0.00008 0.00001 -0.00005 -0.00003 -0.00001 0.00004 0.00005 0.00002 -0.00003 0.00001 -0.00006 -0.00004 0.00010 0.00004 0.00003 0.00002 -0.00002 -0.00004 -0.00003 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00003 -0.00003 0.00005 -0.00005 0.00003 0.00002 0.00001 0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00015 -0.00002 0.00010 -0.00008 -0.00002 0.00001 -0.00003 0.00000 0.00004 0.00015 -0.00006 -0.00001 -0.00006 0.00004 0.00001 0.00004 0.00000 0.00000 0.00005 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00009 0.00007 -0.00006 -0.00001 -0.00003 -0.00016 -0.00006 0.00002 0.00008 0.00007 0.00006 0.00010 -0.00008 -0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00006 -0.00003 0.00001 0.00001 -0.00004 0.00005 0.00002 0.00003 0.00001 -0.00003 -0.00009 -0.00011 0.00020 -0.00002 0.00000 0.00009 -0.00002 -0.00002 -0.00002 0.00044 -0.00054 -0.00014 -0.00011 -0.00013 0.00013 -0.00077 0.00037 -0.00053 -0.00025 0.00073 -0.00051 0.00048 -0.00004 0.00015 0.00076 -0.00028 0.00004 -0.00014 0.00008 -0.00010 0.00004 -0.00014 -0.00400 -0.00413 -0.00413 -0.00426 -0.00397 -0.00410 -0.00072 0.00027 -0.00055 0.00044 0.00012 -0.00008 -0.00006 -0.00026 -0.00018 -0.00025 -0.00022 -0.00005 -0.00012 -0.00009 0.00039 0.00023 0.00025 0.00009 0.00037 -0.00074 0.00017 0.00005 -0.00031 0.00008 -0.00012 0.00022 0.00002 -0.00030 0.00011 -0.00009 0.00010 0.00014 0.00008 0.00014 0.00006 0.00014 0.00004 -0.00006 0.00003 0.00011 0.00005 0.00006 0.00000 -0.00054 0.00018 -0.00016 -0.00002 -0.00019 0.00042 -0.00025 -0.00031 -0.00012 -0.00010 0.00036 0.00013 -0.00012 -0.00001 0.00019 -0.00020 0.00001 0.00004 0.00013 -0.00017 0.00014 0.00022 -0.00036 0.00007 -0.00037 -0.00006 -0.00018 0.00029 0.00027 0.00005 -0.00011 0.00007 -0.00020 -0.00007 0.00028 0.00040 0.00031 -0.00001 -0.00010 -0.00028 -0.00027 -0.00043 -0.00245 0.00061 0.00030 0.00047 -0.00110 -0.00110 -0.00042 -0.00042 -0.00077 0.00128 -0.00148 0.00057 0.00084 0.00039 0.00112 -0.00105 -0.00087 -0.00138 -0.00083 -0.00134 -0.00094 -0.00145 0.00373 0.00293 0.00362 0.00281 0.00392 0.00312 0.00035 0.00036 0.00083 0.00084 -0.00027 0.00021 -0.00078 -0.00030 0.00042 -0.00001 0.00004 0.00124 0.00081 0.00086 0.00008 -0.00043 -0.00078 -0.00129 0.00052 -0.00076 0.00027 -0.00004 -0.00033 0.00009 -0.00015 0.00022 0.00006 -0.00014 0.00005 -0.00009 0.00004 0.00018 0.00009 0.00019 0.00006 0.00014 0.00009 -0.00006 0.00005 0.00014 0.00004 0.00005 0.00004 -0.00045 0.00025 -0.00022 -0.00002 -0.00023 0.00027 -0.00031 -0.00029 -0.00003 -0.00004 0.00042 0.00023 -0.00020 -0.00004 0.00016 -0.00020 0.00003 0.00004 0.00012 -0.00018 0.00018 0.00024 -0.00042 0.00003 -0.00036 -0.00006 -0.00022 0.00034 0.00029 0.00007 -0.00011 0.00003 -0.00029 -0.00018 0.00049 0.00038 0.00031 0.00008 -0.00012 -0.00031 -0.00029 0.00001 -0.00299 0.00046 0.00019 0.00034 -0.00096 -0.00187 -0.00005 -0.00095 -0.00102 0.00201 -0.00199 0.00105 0.00080 0.00054 0.00188 -0.00133 -0.00083 -0.00152 -0.00075 -0.00143 -0.00090 -0.00159 -0.00027 -0.00120 -0.00051 -0.00145 -0.00005 -0.00098 -0.00036 0.00062 0.00029 0.00127 -0.00015 0.00012 -0.00084 -0.00057 0.00023 -0.00026 -0.00018 0.00118 0.00069 0.00077 0.00047 -0.00020 -0.00053 -0.00120 3.44388 3.55311 2.39140 2.71907 2.61585 1.94031 2.63749 2.50594 2.86727 2.90515 2.09355 2.08594 2.77683 2.62520 2.86778 2.56727 2.07073 2.09472 2.09315 2.08490 2.06999 2.07259 2.07508 2.07497 2.08019 1.73599 2.15592 2.01161 2.11563 2.03828 1.95597 1.90776 1.89230 1.91042 1.90651 1.88966 2.05256 2.16065 2.06992 2.02580 2.11360 2.14376 2.08761 2.21834 1.97714 2.18216 1.99916 2.10186 1.93712 1.93974 1.94754 1.86491 1.88673 1.88464 2.02033 2.12037 2.14247 2.11810 2.12018 2.04466 1.90879 1.90849 1.83612 1.92076 1.94378 1.94375 -3.13163 0.00756 1.05151 -1.05284 3.14102 -3.11903 0.00815 0.01486 -3.14114 -3.13098 0.01305 0.01875 -3.12041 -0.01105 3.12985 3.13197 -0.01219 -1.49303 1.63770 2.66908 -0.48337 0.61263 -2.53982 -1.33448 1.79884 0.78507 -2.36479 2.85131 -0.29856 -0.05466 3.10264 3.09722 -0.02867 -3.09828 0.04404 0.03235 -3.10852 -1.07844 0.99442 3.09915 2.07158 -2.13874 -0.03401 -0.01639 -3.13355 3.11635 -0.00080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000060 0.005228 0.001491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.053411e-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 1 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 9 10 10 10 12 12 13 13 13 11 13 8 8 11 17 9 11 6 7 14 15 8 9 10 12 16 18 19 20 21 22 23 24 25 1.8221 1.8806 1.2653 1.4389 1.3844 1.0267 1.3958 1.326 1.5173 1.5374 1.1078 1.1039 1.4694 1.3891 1.5175 1.3584 1.0958 1.1084 1.1076 1.1033 1.0954 1.0967 1.0981 1.098 1.1008 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 11 8 8 11 9 6 6 6 7 7 14 5 5 8 5 5 10 2 2 3 4 4 6 7 7 7 18 18 19 1 1 3 7 7 21 1 1 1 23 23 24 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 11 17 17 11 7 14 15 14 15 15 8 9 9 10 12 12 3 6 6 6 16 16 18 19 20 19 20 20 3 4 4 21 22 22 23 24 25 24 25 25 99.4908 123.5108 115.2694 121.2179 116.7978 112.0538 109.3246 108.4375 109.461 109.2373 108.2458 117.5899 123.8076 118.6001 116.0603 121.1116 122.8267 119.6087 127.0943 113.2917 125.0185 114.5297 120.4518 110.987 111.1596 111.5891 106.8646 108.0822 107.9652 115.7525 121.4946 122.7529 121.3752 121.4874 117.1227 109.3438 109.3311 105.1978 110.0584 111.3878 111.3856 -DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 13 13 11 11 11 11 11 17 17 8 8 17 17 11 11 9 9 7 7 14 14 15 15 6 6 14 14 15 15 5 5 9 9 5 5 8 8 5 5 5 12 12 12 5 5 10 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 13 13 13 8 8 8 8 11 11 11 11 9 9 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 3 4 23 24 25 2 6 2 6 1 4 1 4 6 16 1 3 8 9 8 9 8 9 10 12 10 12 10 12 2 3 2 3 4 16 4 16 18 19 20 18 19 20 21 22 21 -179.4297 0.6042 60.2209 -60.3342 179.9479 -178.6523 0.5737 0.8544 -179.9196 -179.3333 0.6324 1.1884 -178.846 -0.6792 179.2963 179.3411 -0.6226 -85.4966 93.9203 152.9701 -27.6131 35.1531 -145.4301 -76.4443 103.1351 45.0106 -135.4099 163.3707 -17.0498 -3.111 177.7326 177.4409 -1.7155 -177.5098 2.5162 1.9016 -178.0725 -61.8034 56.991 177.5787 118.6251 -122.5805 -1.9928 -0.9661 -179.528 178.5843 -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 = 0.0001|-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 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 0 184.17409999999995 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74101 1.22741 0.97685 1.00824 1.08428 0.79061 1.79219 1.79722 1.80844 0.21133 0.21049 0.20925 0.62782 0.69326 0.82902 0.34956 0.49737 0.85323 1.13241 0.85925 0.96838 0.83996 1.22435 1.11955 1.07575 0.37619 0.24612 0.37943 1.15924 0.83100 0.83516 0.73406 0.99516 0.98790 1.11356 0.12868 0.16672 0.42126 1.15966 0.83043 0.87760 0.72405 1.00251 1.04631 0.90992 0.07407 0.10617 0.24942 1.17419 0.81415 0.71638 0.78089 0.86410 0.95004 0.89483 0.10276 0.22552 0.15413 1.17433 0.81401 0.75587 0.36449 0.90888 0.88844 0.81792 -0.09669 -0.11247 0.20317 1.17446 0.81407 0.76284 0.31106 0.79988 0.90790 0.85306 0.07281 -0.16069 -0.07492 1.17449 0.81389 0.79135 0.20568 0.80879 0.92771 0.77962 0.07798 0.13577 0.15360 1.17442 0.81404 0.76427 0.51822 0.84640 0.96502 0.77511 0.13555 0.19935 0.20764 1.17419 0.81428 0.72634 0.72518 0.92185 0.88871 0.93162 0.22597 0.16484 0.26003 1.17437 0.81431 0.77565 0.46869 0.87965 0.87156 0.82080 0.05666 0.17066 0.20114 1.17436 0.81418 0.74773 0.61417 0.82788 0.94555 0.88024 0.26183 0.24058 0.22932 1.17419 0.81435 0.72831 0.81072 0.92678 0.83519 0.97477 0.20537 0.11974 0.25858 0.51133 0.28079 0.50315 0.24219 0.51511 0.23107 0.48314 0.17604 0.51168 0.25782 0.51263 0.26097 0.51258 0.25331 0.51594 0.22919 0.52212 0.25224 0.50359 0.20905 0.50391 0.20964 0.50507 0.24088 2.1458 2.4966 -0.2345 3.3004 -76.0393 -86.2445 -84.0511 -4.0103 -2.8427 1.6187 6.0723 -4.1328 -1.9395 -4.0103 -2.8427 1.6187 -3.2479 12.2198 59.6129 -9.1377 29.9874 1.1207 -26.3771 1.5443 14.1933 -5.9648 -3355.0911 -824.1103 -356.9554 180.0418 145.0404 37.4495 8.0319 201.0604 -15.2557 -715.4766 -630.9001 -182.8364 -25.3618 54.8905 36.3056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17409999999995 AuxInfo=1/0/N:12,10,13,5,9,7,6,8,11,4,3,2,1/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:25SO1NN2CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s4s6;s7;s1s3s4;s7;s1;s5;s5;s9;s3;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.050404 0.000000 2.725605 2.338921 0.000000 2.757329 4.158364 2.379311 0.000000 6.127011 2.955055 3.823625 3.870701 0.000000 4.610778 2.450104 2.429324 2.470423 1.517264 0.000000 6.816864 3.552276 4.556394 4.657212 1.537411 2.533267 0.000000 4.110275 1.265331 1.438888 2.897460 2.554677 1.469410 3.337068 0.000000 4.035981 3.655284 2.705506 1.395777 2.564581 1.389098 3.436517 2.458238 0.000000 7.086768 4.805178 5.264200 4.755028 2.591599 3.260540 1.517517 4.310171 3.607884 0.000000 1.822147 3.616827 1.384423 1.325971 4.307895 2.791115 5.064695 2.487288 2.318448 5.424996 0.000000 7.504410 3.553159 5.060415 5.670938 2.523343 3.458927 1.358441 3.784334 4.564856 2.526510 5.829762 0.000000 1.880627 6.436126 4.134535 2.916356 6.774546 5.322762 7.463578 5.307089 4.298660 7.401298 2.826139 8.382886 0.000000 6.603084 3.959519 4.559103 4.094541 1.107830 2.154494 2.173892 3.433744 2.710191 2.749052 4.795934 3.313288 6.989783 0.000000 6.562973 2.618187 4.048614 4.568948 1.103883 2.140111 2.168071 2.655071 3.374217 3.501575 4.786518 2.626203 7.407222 1.792098 0.000000 4.859357 4.589305 3.799266 2.102094 2.806923 2.161740 3.587891 3.464624 1.095753 3.418059 3.278601 4.874529 4.752612 2.535869 3.742649 0.000000 2.813829 2.508260 1.026718 3.303046 4.635542 3.351503 5.292088 2.094235 3.732164 6.096109 2.108126 5.592131 4.519769 5.448927 4.699690 4.825756 0.000000 7.712581 5.531284 5.971305 5.175070 2.887108 3.750382 2.176297 4.993152 3.939631 1.108403 6.021787 3.245496 7.847847 2.605619 3.779501 3.463191 6.867289 0.000000 6.245112 4.790628 4.744629 3.935660 2.853480 2.985500 2.177859 4.054619 2.969424 1.107601 4.680373 3.268359 6.425609 3.020592 3.895493 2.779150 5.620610 1.779792 0.000000 7.776644 5.429655 5.989022 5.622793 3.541952 4.201242 2.179968 5.067372 4.584716 1.103312 6.202176 2.662667 8.123385 3.793172 4.329488 4.440720 6.738006 1.790250 1.788274 0.000000 7.586098 3.054822 4.970844 5.964259 2.749720 3.627552 2.143501 3.628044 4.912664 3.529187 5.942582 1.095364 8.650176 3.642316 2.407566 5.366744 5.363110 4.181982 4.190293 3.755730 0.000000 8.189122 4.447539 5.862764 6.431933 3.535288 4.396384 2.145781 4.691179 5.386185 2.774809 6.591197 1.096695 9.037419 4.235613 3.716988 5.637987 6.346954 3.528852 3.566116 2.448162 1.870263 0.000000 2.471951 6.509991 4.310750 2.801115 6.590169 5.197687 7.451416 5.345220 4.086509 7.416737 2.988279 8.464128 1.098064 6.661645 7.198733 4.413196 4.809629 7.730281 6.490143 8.243435 8.711593 9.202558 0.000000 2.471732 6.521576 4.316604 2.795003 6.561880 5.185223 7.067856 5.346330 4.077099 6.811454 2.989136 8.022716 1.098002 6.755133 7.320048 4.405894 4.824580 7.259830 5.773060 7.458484 8.417954 8.584768 1.799554 0.000000 2.415335 7.331981 4.997373 4.007975 7.852287 6.384449 8.521094 6.261805 5.395321 8.449437 3.778333 9.399457 1.100773 8.086615 8.457538 5.846476 5.222109 8.915907 7.455445 9.131332 9.645769 10.027655 1.816324 1.816249 0.000000 1.4881196 0.3540721 0.3098690 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= 156 156 156 156 157 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5161 LenP2D= 17260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.64D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 156 156 156 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -931.808231467238 -931.493362007313 0.314869459924 -931.994750050597 -0.501388043284 -932.047441093831 -0.052691043234 -932.108426608210 -0.060985514379 -932.140330227833 -0.031903619623 -932.142957946089 -0.002627718256 -932.143280503016 -0.000322556927 -932.143312039827 -0.000031536811 -932.143313270210 -0.000001230383 -932.143480121516 -0.000166851306 -932.143480285553 -0.000000164037 -932.143480261015 0.000000024538 -932.143480419195 -0.000000158180 -932.143480439526 -0.000000020331 -932.143480440418 -0.000000000892 -932.143480440496 -0.000000000079 -932.143480440533 -0.000000000037 -932.143480440510 0.000000000023 -932.143480441 19 9.291368493727e+02 -3.914214488860e+03 1.190986853491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.44220309e-01 9.82238051e-01 -9.22448737e-02 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 16 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.015453035 -0.033391010 -0.011717974 -0.051380605 -0.059536229 0.005320731 0.001633088 0.025151359 0.004211374 -0.001850014 0.004250583 0.000205677 -0.007101007 -0.008573622 0.018210877 -0.008798669 -0.008037741 0.005065649 -0.001029987 0.011729310 0.010201887 0.052307414 0.040583436 -0.008811849 0.018998228 0.005638757 -0.004111434 -0.004697638 0.006669591 -0.006515189 -0.013080173 0.002565441 0.004887376 -0.005520687 -0.020220961 -0.012492001 0.006406991 0.032040227 0.004248578 0.001136444 0.001710902 -0.003547501 0.003906353 0.003299411 -0.004983838 -0.001591472 -0.002185452 0.001026583 -0.002380495 -0.000534807 0.000949551 -0.001388098 0.002319939 0.006050786 0.005393600 0.004308007 0.001178045 -0.001983812 -0.000624725 -0.003601778 0.004181789 -0.007881980 0.005674252 -0.007833161 0.008460919 -0.010091601 -0.000677523 -0.002109013 0.001074912 -0.001398137 -0.001512440 -0.001186891 0.001294539 -0.004119901 -0.001246223 0.059536229 0.014912269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -932.157413139298 -932.157600626167 -0.000187486869 -932.157595862882 0.000004763284 -932.157601544697 -0.000005681814 -932.157700102126 -0.000098557429 -932.157700101804 0.000000000322 -932.157700248314 -0.000000146511 -932.157700458636 -0.000000210321 -932.157700503119 -0.000000044483 -932.157700505249 -0.000000002130 -932.157700505327 -0.000000000078 -932.157700505339 -0.000000000012 -932.157700505320 0.000000000019 -932.157700505 13 9.285170457467e+02 -3.893316406355e+03 1.180892330209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -88.118644 -18.743773 -14.070735 -14.015235 -10.022614 -10.016611 -9.955758 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74106 1.22733 0.97789 1.00772 1.08801 0.82373 1.79130 1.79643 1.80760 0.21185 0.21098 0.20969 0.61018 0.67711 0.81385 0.38586 0.53180 0.85210 1.13252 0.85917 0.97304 0.86126 1.19402 1.09541 1.08617 0.38375 0.27180 0.39582 1.15923 0.83102 0.83542 0.72602 0.99704 1.00168 1.10633 0.11098 0.16980 0.40767 1.15967 0.83041 0.87906 0.72986 0.99615 1.05347 0.90573 0.06766 0.13185 0.21757 1.17422 0.81415 0.71909 0.76942 0.85254 0.95132 0.88969 0.10844 0.22529 0.15674 1.17438 0.81403 0.75518 0.38665 0.90264 0.87906 0.80771 -0.09355 -0.08834 0.18386 1.17452 0.81410 0.76188 0.33905 0.81855 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0.253707 0.343202 0.219256 0.235837 0.231909 0.240071 0.216638 0.288110 0.288204 0.245995 0.00000 9.55473289e-01 1.07688519e+00 -5.22901365e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4286 2.7372 -0.1329 3.6617 -76.6885 -87.2957 -84.3366 -3.1416 -2.4051 0.5883 6.0851 -4.5221 -1.5630 -3.1416 -2.4051 0.5883 -2.9346 12.7042 68.0736 -7.9574 24.6186 2.2882 -25.7483 1.2047 18.7185 -1.6317 -3479.7638 -830.2619 -374.1692 149.8935 193.1779 -28.8654 5.2612 214.0517 -11.1638 -722.1510 -662.5121 -179.9121 -32.3632 47.3688 6.5882 0 -932.1577005 4.058E-9 1.157E-4 4.524142,-3.3620829,-1.1620591,-2.3356726,-1.788117,0.4374076 C01 [X(C9H12N2O1S1)] 0.9554733 1.0768852 -0.0522901 @ 0.000296631 0.000068269 -0.000016294 -0.000176774 -0.000307596 0.000008006 0.000079118 0.000221737 0.000183779 -0.000043985 0.000130205 0.000169565 -0.000113624 -0.000018011 0.000010739 -0.000051241 -0.000133893 0.000129988 0.000064557 0.000104552 0.000137207 0.000197506 0.000276379 -0.000137681 0.000221732 0.000040141 -0.000095059 -0.000095881 0.000044936 -0.000130783 -0.000331927 -0.000179664 -0.000197266 -0.000062501 -0.000186329 -0.000098664 -0.000158636 -0.000204128 -0.000014185 0.000038373 0.000041612 -0.000014009 0.000034251 0.000000849 -0.000064844 -0.000063497 0.000003156 0.000004664 -0.000005109 -0.000046130 -0.000013109 0.000032759 0.000036443 0.000054948 0.000047471 -0.000011936 0.000030908 0.000004998 -0.000035964 0.000020056 0.000053838 0.000003629 0.000058652 -0.000031757 0.000084341 -0.000018010 0.000028164 0.000023300 0.000000422 0.000016462 0.000024355 -0.000008092 0.000019072 0.000019746 -0.000000939 184.17409999999995 AuxInfo=1/0/N:12,10,13,5,9,7,6,8,11,4,3,2,1/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:25SO1NN2CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s4s6;s7;s1s3s4;s7;s1;s5;s5;s9;s3;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000295852 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17409999999995 0 1 AuxInfo=1/0/N:12,10,13,5,9,7,6,8,11,4,3,2,1/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:25SO1NN2CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s4s6;s7;s1s3s4;s7;s1;s5;s5;s9;s3;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1493.inp" -scrdir="/scratch/" chk=000295852-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 000295852 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 32 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000312 0.000128 0.027784 0.007935 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.912024e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 851.7492976571 162 372 162 52 52 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 25 25 25 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 0 184.17409999999995 AuxInfo=1/0/N:12,10,13,5,9,7,6,8,11,4,3,2,1/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:25SO1NN2CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s4s6;s7;s1s3s4;s7;s1;s5;s5;s9;s3;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.050404 0.000000 2.725605 2.338921 0.000000 2.757329 4.158364 2.379311 0.000000 6.127012 2.955054 3.823625 3.870701 0.000000 4.610778 2.450104 2.429324 2.470423 1.517264 0.000000 6.816864 3.552276 4.556395 4.657211 1.537412 2.533268 0.000000 4.110275 1.265331 1.438888 2.897460 2.554678 1.469410 3.337068 0.000000 4.035982 3.655284 2.705507 1.395777 2.564581 1.389098 3.436517 2.458238 0.000000 7.086769 4.805179 5.264201 4.755029 2.591600 3.260541 1.517518 4.310172 3.607884 0.000000 1.822147 3.616827 1.384423 1.325971 4.307895 2.791115 5.064695 2.487288 2.318448 5.424996 0.000000 7.504410 3.553159 5.060416 5.670938 2.523344 3.458927 1.358442 3.784335 4.564856 2.526511 5.829762 0.000000 1.880628 6.436127 4.134535 2.916356 6.774546 5.322762 7.463578 5.307089 4.298661 7.401299 2.826139 8.382886 0.000000 6.603085 3.959519 4.559104 4.094541 1.107830 2.154494 2.173892 3.433745 2.710191 2.749053 4.795935 3.313288 6.989783 0.000000 6.562973 2.618187 4.048615 4.568948 1.103882 2.140112 2.168071 2.655072 3.374217 3.501576 4.786518 2.626202 7.407223 1.792098 0.000000 4.859358 4.589304 3.799267 2.102094 2.806923 2.161740 3.587890 3.464624 1.095753 3.418060 3.278601 4.874528 4.752613 2.535868 3.742648 0.000000 2.813829 2.508260 1.026717 3.303046 4.635542 3.351503 5.292088 2.094234 3.732164 6.096110 2.108126 5.592131 4.519769 5.448927 4.699690 4.825755 0.000000 7.712581 5.531284 5.971305 5.175070 2.887108 3.750382 2.176297 4.993152 3.939630 1.108403 6.021786 3.245496 7.847847 2.605619 3.779501 3.463191 6.867289 0.000000 6.245112 4.790628 4.744629 3.935660 2.853480 2.985501 2.177859 4.054619 2.969424 1.107601 4.680372 3.268359 6.425609 3.020592 3.895493 2.779149 5.620610 1.779791 0.000000 7.776644 5.429655 5.989023 5.622794 3.541952 4.201243 2.179969 5.067372 4.584716 1.103312 6.202176 2.662667 8.123386 3.793172 4.329488 4.440720 6.738006 1.790250 1.788274 0.000000 7.586098 3.054822 4.970845 5.964259 2.749720 3.627553 2.143501 3.628044 4.912664 3.529187 5.942582 1.095364 8.650176 3.642316 2.407566 5.366744 5.363110 4.181982 4.190293 3.755729 0.000000 8.189122 4.447538 5.862764 6.431932 3.535288 4.396384 2.145780 4.691178 5.386185 2.774809 6.591197 1.096694 9.037418 4.235613 3.716987 5.637986 6.346954 3.528852 3.566116 2.448162 1.870262 0.000000 2.471951 6.509991 4.310750 2.801115 6.590169 5.197687 7.451416 5.345220 4.086509 7.416738 2.988278 8.464129 1.098064 6.661645 7.198733 4.413196 4.809628 7.730281 6.490142 8.243436 8.711593 9.202558 0.000000 2.471733 6.521576 4.316604 2.795003 6.561881 5.185223 7.067856 5.346330 4.077100 6.811455 2.989136 8.022717 1.098002 6.755133 7.320048 4.405895 4.824580 7.259830 5.773060 7.458484 8.417954 8.584767 1.799554 0.000000 2.415335 7.331981 4.997373 4.007974 7.852287 6.384449 8.521094 6.261805 5.395321 8.449437 3.778332 9.399456 1.100772 8.086615 8.457538 5.846475 5.222108 8.915906 7.455444 9.131331 9.645768 10.027654 1.816323 1.816248 0.000000 C9H12N2OS 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 0 184.17409999999995 AuxInfo=1/0/N:12,10,13,5,9,7,6,8,11,4,3,2,1/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:25SO1NN2CC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s2s3s6;s4s6;s7;s1s3s4;s7;s1;s5;s5;s9;s3;s10;s10;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4881194 0.3540721 0.3098690 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= 5671 NPrTT= 28274 LenC2= 5161 LenP2D= 17260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.64D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 156 156 156 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -931.822648771773 -930.995506098078 0.827142673696 -931.764286449715 -0.768780351638 -932.090144592759 -0.325858143043 -932.074860842708 0.015283750050 -932.147071937389 -0.072211094680 -932.157137167089 -0.010065229701 -932.157446514264 -0.000309347174 -932.157659844315 -0.000213330051 -932.157670668997 -0.000010824683 -932.157717583970 -0.000046914972 -932.157717310698 0.000000273272 -932.157717794436 -0.000000483738 -932.157717842140 -0.000000047704 -932.157717912714 -0.000000070574 -932.157717916020 -0.000000003306 -932.157717916250 -0.000000000230 -932.157717916283 -0.000000000033 -932.157717916277 0.000000000006 -932.157717916 19 9.285169528605e+02 -3.893316031336e+03 1.180892062902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339001. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.33D-15 1.28D-09 XBig12= 4.06D+02 1.53D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.33D-15 1.28D-09 XBig12= 1.21D+02 3.14D+00. 75 vectors produced by pass 2 Test12= 7.33D-15 1.28D-09 XBig12= 9.22D-01 1.41D-01. 75 vectors produced by pass 3 Test12= 7.33D-15 1.28D-09 XBig12= 2.89D-04 1.70D-03. 51 vectors produced by pass 4 Test12= 7.33D-15 1.28D-09 XBig12= 4.92D-08 5.20D-05. 7 vectors produced by pass 5 Test12= 7.33D-15 1.28D-09 XBig12= 6.92D-12 3.89D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.28D-09 XBig12= 9.97D-16 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 360 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.547 19.629 131.038 3.822 -11.159 81.528 335.871 66.565 292.488 12.584 -42.890 137.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT942.800S 2018-04-18T03:01:22.000+02:00 -88.11865 -18.74378 -14.07074 -14.01524 -10.02261 -10.01662 -9.95576 -9.93649 -9.93196 -9.91236 -9.90712 -9.88938 -9.87956 -7.72005 -5.74353 -5.73782 -5.72941 -0.96567 -0.92010 -0.84026 -0.76507 -0.74120 -0.70602 -0.65013 -0.61936 -0.61271 -0.60451 -0.57099 -0.51129 -0.49019 -0.46723 -0.44049 -0.42201 -0.40836 -0.40125 -0.39447 -0.38998 -0.38471 -0.37007 -0.35784 -0.34893 -0.33890 -0.32297 -0.32147 -0.31620 -0.30720 -0.28447 -0.23896 -0.23645 -0.22116 -0.20991 -0.20640 -0.08424 -0.04690 -0.02592 -0.01283 0.00561 0.06038 0.06427 0.09618 0.10030 0.11164 0.11335 0.12799 0.13636 0.14716 0.15282 0.15439 0.15680 0.16623 0.17006 0.17810 0.17971 0.20378 0.21551 0.22795 0.23018 0.23814 0.24566 0.25182 0.25433 0.26161 0.27709 0.28191 0.29506 0.31712 0.32500 0.32604 0.33271 0.34276 0.35280 0.36658 0.37674 0.39257 0.39877 0.40837 0.42880 0.44949 0.46011 0.47236 0.50203 0.50520 0.51322 0.52061 0.53638 0.53992 0.56375 0.58154 0.58827 0.59549 0.62383 0.63772 0.66315 0.67172 0.70307 0.73499 0.78270 0.79356 0.80584 0.81861 0.83426 0.85370 0.88122 0.90977 0.92474 0.94048 0.96484 1.00285 1.03054 1.04466 1.05594 1.06832 1.06927 1.08450 1.10870 1.14195 1.17107 1.17506 1.22060 1.24024 1.24928 1.34930 1.37056 1.46822 1.72545 5.09494 5.10710 5.17210 7.39181 22.33314 22.40599 22.45877 22.53075 22.54718 22.61900 22.65610 22.67716 22.71117 31.43975 31.52228 41.56856 191.64425 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 S O N N C C C C C C C C C H H H H H H H H H H H H 0.235579 -0.252885 -0.345276 0.028548 -0.660964 0.278565 0.531603 0.111476 -0.403891 -0.814012 -0.213026 -0.706492 -0.804546 0.202042 0.250272 0.253709 0.343213 0.219281 0.235855 0.231938 0.240058 0.216643 0.288109 0.288205 0.245995 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N N C C C C C C C C C 0.235579 -0.252885 -0.002063 0.028548 -0.208650 0.278565 0.531603 0.111476 -0.150181 -0.126938 -0.213026 -0.249791 0.017762 0.00000 -9.47805142e-01 -1.08500031e+00 1.63182568e-02 1.96547227e+02 1.96292600e+01 1.31038067e+02 3.82158190e+00 -1.11593695e+01 8.15275469e+01 -5.8982 -3.6008 -0.0017 -0.0009 0.0016 11.0099 35.5897 50.7255 56.5225 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3529 50.5815 56.5157 63.9448 86.4748 133.2430 154.4004 161.8476 187.7823 241.7248 277.0600 328.4446 363.0689 386.7468 401.2590 424.7424 482.4746 531.6420 543.9241 630.6559 648.9523 660.6042 698.5722 719.1440 758.1818 786.2866 819.2482 891.0419 928.1869 933.0556 949.9879 972.7078 986.6606 995.9203 1015.4003 1048.3349 1069.7780 1118.6455 1167.7089 1218.9522 1257.8667 1282.7775 1294.1773 1344.2067 1364.3242 1391.4630 1413.5930 1428.0306 1431.7914 1449.1507 1453.6309 1464.6615 1478.1354 1511.3041 1555.4792 1637.3018 1671.9385 2961.8745 2989.6822 3030.2094 3034.6898 3068.1601 3085.2796 3093.0997 3137.2552 3157.5390 3166.4050 3200.1443 3488.4826 3.0621 3.4118 4.1765 3.8415 1.1615 4.9639 3.4512 6.7263 1.0665 3.8921 6.9154 5.2419 4.5358 2.2765 2.6557 2.5250 4.7811 3.5704 7.3146 4.9973 3.4741 6.3190 2.2159 1.7225 2.0713 3.5962 3.4443 2.7663 1.5707 2.1854 1.3384 1.6874 1.1741 1.2706 1.5357 1.5231 4.9585 3.5528 1.3743 3.4361 2.2137 2.6847 1.3667 1.1362 1.7927 1.2264 2.5296 1.1850 1.0521 1.0591 1.0914 1.0536 1.0634 5.0552 5.8904 7.0742 5.0648 1.0376 1.0625 1.0278 1.0965 1.0989 1.0980 1.0631 1.0927 1.1045 1.1062 1.1143 1.0777 0.0023 0.0051 0.0079 0.0093 0.0051 0.0519 0.0485 0.1038 0.0222 0.1340 0.3128 0.3332 0.3523 0.2006 0.2519 0.2684 0.6557 0.5946 1.2750 1.1710 0.8620 1.6247 0.6371 0.5249 0.7015 1.3100 1.3620 1.2940 0.7973 1.1210 0.7117 0.9407 0.6735 0.7425 0.9329 0.9862 3.3434 2.6194 1.1041 3.0081 2.0637 2.6028 1.3487 1.2096 1.9661 1.3990 2.9782 1.4238 1.2708 1.3105 1.3588 1.3317 1.3689 6.8028 8.3970 11.1734 8.3416 5.3632 5.5951 5.5605 5.9495 6.0951 6.1578 5.9924 6.3362 6.4881 6.5345 6.7234 7.7274 0.1581 1.7495 0.0748 0.9059 0.0592 0.1280 1.6624 11.9280 0.6837 1.6381 0.7275 4.6653 3.5920 3.8636 6.3586 11.5033 2.9493 29.8857 1.6753 5.6207 3.5519 6.4146 2.4585 26.0598 52.6058 15.6275 11.0730 6.0184 9.8274 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