Gaussian 09 GINC-KIMIK2064 CBGUSER 000219312 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:14,10,9,11,12,7,13,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1/rA:23OO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s7;s5;s8s9;s6;s3s11;s2s6;s1;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11467.inp" -scrdir="/scratch/" chk=000219312.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 000219312 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 11 11 12 13 14 14 14 8 14 13 5 12 5 6 7 9 11 13 8 15 10 10 16 17 12 18 19 20 21 22 23 1.3735 1.4489 1.2116 1.388 1.3274 1.4298 1.4373 1.4175 1.4354 1.376 1.4951 1.3867 1.0886 1.4287 1.3704 1.094 1.0867 1.4344 1.0942 1.0976 1.1033 1.0991 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 6 3 3 4 4 4 11 4 4 8 1 1 7 5 5 10 8 8 9 6 6 12 3 3 11 2 2 6 1 1 1 21 21 22 1 3 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 14 14 14 14 12 6 7 7 4 9 9 11 13 13 8 15 15 7 10 10 10 16 16 9 17 17 12 18 18 11 19 19 6 20 20 21 22 23 22 23 23 118.4259 118.4296 117.051 118.9804 123.9686 122.5974 117.4766 119.9259 119.5615 120.9065 119.5321 119.3707 120.9354 119.6939 113.3175 124.4191 122.2634 120.4958 117.9851 121.5191 118.9637 120.3462 120.6902 119.4526 120.6224 119.925 122.9079 117.3138 119.7783 122.1457 121.9156 115.9388 101.5256 110.4008 110.4344 110.8721 110.87 112.2472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 12 12 5 5 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 13 13 4 4 11 11 4 4 15 15 1 1 7 7 5 5 16 16 6 6 18 18 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 8 8 14 14 14 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 7 10 21 22 23 4 9 11 19 3 9 3 9 11 13 11 13 8 15 8 15 10 16 10 16 12 18 12 18 2 20 2 20 1 10 1 10 9 17 9 17 8 17 8 17 3 19 3 19 179.7919 -0.2398 -179.7868 62.5814 -62.1432 0.0118 -179.9869 -0.0014 -179.9935 -0.0054 179.9932 179.9982 -0.0031 -0.0115 179.9832 179.9846 -0.0207 0.0126 -179.9898 -179.9835 0.0141 179.9944 -0.0045 -0.0043 179.9968 0.0215 -179.9724 -179.9733 0.0329 -179.9958 0.0042 -0.0011 179.9989 179.9538 -0.0152 -0.0438 179.9871 -179.9577 0.0337 0.0078 179.9992 0.0021 -179.9893 -179.9989 0.0097 -0.0155 179.9765 179.9784 -0.0296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4854 LenP2D= 16963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.20D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00831 0.01044 0.01596 0.01650 0.01703 0.01761 0.01877 0.01905 0.01920 0.01954 0.02040 0.02040 0.02060 0.02070 0.02108 0.02214 0.02268 0.07044 0.09938 0.10631 0.13257 0.15637 0.16000 0.16000 0.16000 0.16001 0.16045 0.16128 0.16730 0.21925 0.22166 0.22455 0.23244 0.24057 0.24579 0.24920 0.24993 0.26446 0.29035 0.31112 0.32489 0.33790 0.33832 0.33953 0.34339 0.34354 0.34400 0.34918 0.35315 0.36098 0.38406 0.38986 0.39685 0.40384 0.40570 0.42356 0.43639 0.47014 0.47824 0.50086 0.53648 0.55057 0.81536 RFO step: Lambda=-5.33857324D-07. 1 2 0.00059623 0.00000023 0.00000144 0.00000143 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.64246 2.77349 2.38538 2.61967 2.55292 2.75510 2.74033 2.69142 2.70239 2.65592 2.81221 2.65265 2.06556 2.71076 2.63323 2.06732 2.06655 2.69092 2.06915 2.07056 2.10517 2.07755 2.09128 2.09126 2.06512 2.05608 2.03527 2.07078 2.17714 2.15286 2.04907 2.08125 2.07305 2.14128 2.06885 2.10441 2.13168 2.04709 2.01412 2.15801 2.11105 2.11590 2.04588 2.12140 2.08298 2.10806 2.09214 2.09620 2.07416 2.11282 2.15291 2.02788 2.10240 2.15723 2.08851 2.03744 1.82997 1.94292 1.94284 1.91401 1.91419 1.91801 3.14007 -0.00133 -3.13902 1.07590 -1.07059 -0.00027 3.14124 0.00010 -3.14155 0.00020 -3.14131 3.14134 -0.00017 0.00005 -3.14154 -3.14106 0.00053 -0.00003 -3.14087 3.14107 0.00023 -3.14134 0.00040 0.00018 -3.14127 -0.00022 3.14136 3.14138 -0.00023 -3.14061 0.00052 0.00098 -3.14107 -3.14117 0.00022 -0.00030 3.14110 3.14117 -0.00060 -0.00022 3.14120 0.00001 -3.14141 3.14145 0.00003 0.00015 -3.14138 -3.14143 0.00023 0.00004 0.00009 -0.00031 -0.00008 -0.00001 -0.00001 -0.00001 0.00011 0.00002 -0.00002 0.00013 -0.00002 0.00002 0.00021 0.00001 0.00001 -0.00002 0.00007 0.00002 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00026 0.00004 -0.00003 0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00006 0.00003 -0.00001 -0.00003 0.00004 -0.00002 0.00008 -0.00006 -0.00001 -0.00003 0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00003 0.00000 0.00009 -0.00009 0.00000 0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00003 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 -0.00002 0.00002 -0.00002 0.00002 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 0.00002 0.00004 -0.00022 0.00032 -0.00031 -0.00012 0.00006 0.00002 -0.00014 -0.00015 0.00045 0.00002 0.00009 0.00025 0.00011 -0.00001 0.00003 0.00038 0.00000 0.00001 0.00028 0.00001 0.00012 0.00012 0.00023 -0.00003 0.00000 0.00013 -0.00013 0.00000 -0.00008 0.00008 0.00007 0.00000 -0.00007 -0.00006 -0.00004 0.00010 0.00004 0.00011 -0.00015 -0.00015 -0.00006 0.00021 0.00014 -0.00015 0.00001 -0.00009 0.00039 -0.00030 0.00006 0.00031 -0.00037 -0.00006 0.00052 -0.00049 -0.00010 0.00005 0.00005 -0.00002 -0.00001 0.00003 -0.00008 -0.00009 0.00008 0.00013 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00029 0.00021 -0.00030 0.00020 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00011 0.00014 -0.00035 -0.00043 0.00013 -0.00006 -0.00004 0.00029 0.00021 -0.00003 0.00015 -0.00009 -0.00009 0.00015 -0.00015 0.00002 -0.00008 -0.00007 0.00003 -0.00002 -0.00015 0.00000 -0.00016 -0.00016 0.00058 0.00020 -0.00010 0.00003 0.00007 0.00004 0.00003 -0.00007 0.00005 -0.00024 0.00019 -0.00003 -0.00016 0.00019 -0.00002 0.00003 0.00000 0.00004 -0.00007 0.00002 0.00003 -0.00004 0.00001 0.00005 -0.00021 0.00016 -0.00025 -0.00017 0.00041 0.00008 0.00008 -0.00015 -0.00001 0.00003 0.00002 -0.00018 -0.00019 0.00030 0.00021 0.00024 -0.00020 0.00001 -0.00042 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00007 0.00002 0.00008 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00009 0.00017 -0.00058 -0.00011 -0.00018 -0.00018 0.00002 0.00031 0.00007 -0.00019 0.00060 -0.00007 0.00000 0.00040 -0.00004 0.00001 -0.00005 0.00031 0.00004 -0.00001 0.00013 0.00001 -0.00005 -0.00004 0.00081 0.00017 -0.00010 0.00016 -0.00006 0.00004 -0.00005 0.00001 0.00012 -0.00024 0.00012 -0.00009 -0.00020 0.00029 0.00001 0.00014 -0.00015 -0.00011 -0.00013 0.00023 0.00017 -0.00020 0.00002 -0.00004 0.00019 -0.00015 -0.00019 0.00014 0.00005 0.00003 0.00061 -0.00064 -0.00011 0.00008 0.00007 -0.00020 -0.00020 0.00033 0.00014 0.00015 -0.00012 0.00014 -0.00039 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00028 0.00028 -0.00029 0.00028 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 2.64237 2.77366 2.38481 2.61956 2.55274 2.75492 2.74036 2.69173 2.70246 2.65574 2.81281 2.65258 2.06556 2.71117 2.63319 2.06733 2.06650 2.69123 2.06918 2.07055 2.10530 2.07756 2.09123 2.09121 2.06593 2.05625 2.03517 2.07094 2.17708 2.15290 2.04903 2.08126 2.07317 2.14104 2.06898 2.10432 2.13148 2.04738 2.01414 2.15815 2.11090 2.11579 2.04575 2.12164 2.08316 2.10786 2.09217 2.09616 2.07435 2.11267 2.15272 2.02802 2.10245 2.15726 2.08912 2.03681 1.82986 1.94300 1.94291 1.91381 1.91398 1.91834 3.14020 -0.00118 -3.13914 1.07604 -1.07098 -0.00026 3.14124 0.00009 -3.14155 0.00019 -3.14131 3.14134 -0.00015 0.00005 -3.14154 -3.14107 0.00052 -0.00003 -3.14088 3.14108 0.00023 -3.14133 0.00040 0.00017 -3.14129 -0.00021 3.14137 3.14138 -0.00023 -3.14090 0.00080 0.00069 -3.14079 -3.14117 0.00022 -0.00029 3.14110 3.14117 -0.00059 -0.00021 3.14122 0.00001 -3.14142 3.14146 0.00003 0.00014 -3.14140 -3.14143 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000315 0.000054 0.002173 0.000596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.745754e-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 1 1 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 11 11 12 13 14 14 14 8 14 13 5 12 5 6 7 9 11 13 8 15 10 10 16 17 12 18 19 20 21 22 23 1.3983 1.4677 1.2623 1.3863 1.3509 1.4579 1.4501 1.4242 1.43 1.4055 1.4882 1.4037 1.093 1.4345 1.3934 1.094 1.0936 1.424 1.0949 1.0957 1.114 1.0994 1.1067 1.1066 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 8 5 5 5 6 3 3 4 4 4 11 4 4 8 1 1 7 5 5 10 8 8 9 6 6 12 3 3 11 2 2 6 1 1 1 21 21 22 1 3 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 14 14 14 14 12 6 7 7 4 9 9 11 13 13 8 15 15 7 10 10 10 16 16 9 17 17 12 18 18 11 19 19 6 20 20 21 22 23 22 23 23 118.3225 117.8047 116.6123 118.647 124.7407 123.3501 117.4032 119.2467 118.7769 122.6866 118.5366 120.5739 122.1363 117.2898 115.4007 123.6451 120.9542 121.232 117.2205 121.5475 119.3462 120.7828 119.871 120.1037 118.8408 121.0555 123.3524 116.1891 120.4585 123.6003 119.6628 116.7369 104.8496 111.3209 111.3163 109.6646 109.6749 109.8941 -DE/DX = 0.0003|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 14 14 8 8 8 12 12 5 5 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 13 13 4 4 11 11 4 4 15 15 1 1 7 7 5 5 16 16 6 6 18 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 8 8 14 14 14 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 7 10 21 22 23 4 9 11 19 3 9 3 9 11 13 11 13 8 15 8 15 10 16 10 16 12 18 12 18 2 20 2 20 1 10 1 10 9 17 9 17 8 17 8 17 3 19 3 179.9125 -0.0761 -179.8529 61.6443 -61.34 -0.0156 179.9797 0.0056 -179.9978 0.0114 -179.9839 179.9857 -0.0096 0.003 -179.997 -179.9696 0.0304 -0.0017 -179.9588 179.9703 0.0132 -179.9854 0.0229 0.0101 -179.9815 -0.0124 179.9866 179.9876 -0.0134 -179.944 0.0298 0.056 -179.9702 -179.9761 0.0128 -0.0169 179.9719 179.9756 -0.0344 -0.0124 179.9777 0.0007 -179.9894 179.992 0.0019 0.0085 -179.988 -179.9905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:14,10,9,11,12,7,13,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1/rA:23OO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s7;s5;s8s9;s6;s3s11;s2s6;s1;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.308697 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13228 0.85938 0.94398 0.89075 0.97393 1.17219 1.30529 0.12714 0.37357 0.47364 1.13248 0.85918 0.97791 0.84115 1.13158 1.32572 0.93416 0.22098 0.40617 0.33460 1.15976 0.83028 0.89062 0.74610 0.94811 1.16750 0.80822 -0.10816 0.28020 0.27544 1.17431 0.81372 0.75397 0.43889 0.93116 0.92621 0.76687 -0.12024 -0.25419 0.21468 1.17433 0.81385 0.76055 0.40565 0.90024 0.89852 0.79856 0.00032 0.10441 0.22130 1.17433 0.81386 0.75697 0.40938 0.92958 0.91731 0.77732 -0.16815 -0.09218 0.23264 1.17423 0.81397 0.74146 0.57375 0.90793 0.94595 0.81020 0.13825 0.18515 0.24534 1.17444 0.81391 0.77914 0.30848 0.85836 0.88702 0.80164 -0.08739 -0.04949 0.19671 1.17439 0.81396 0.75568 0.55280 0.91713 0.95774 0.73949 0.02759 0.14477 0.21498 1.17429 0.81407 0.74856 0.53156 0.95766 0.90136 0.79437 0.12388 0.02747 0.27223 1.17437 0.81396 0.75452 0.57371 0.96728 0.92412 0.72767 0.14066 0.00392 0.21002 1.17439 0.81415 0.76784 0.50437 0.90831 0.93143 0.75583 0.13871 0.16801 0.22259 1.17454 0.81387 0.79455 0.48128 0.91107 0.94645 0.66777 0.10348 0.14672 0.15787 1.17432 0.81427 0.75180 0.68391 0.71200 0.96570 0.97472 0.07201 0.20956 0.18103 0.51428 0.23433 0.51114 0.22435 0.51765 0.22750 0.50872 0.22436 0.51555 0.24049 0.52300 0.29803 0.51302 0.23764 0.51671 0.25620 0.51671 0.25623 -4.7369 0.8071 0.1143 4.8066 -67.0177 -88.5506 -82.8453 5.4872 0.1361 -0.3804 12.4535 -9.0793 -3.3741 5.4872 0.1361 -0.3804 -83.8741 -3.0632 7.1208 -25.8642 44.1161 5.6806 5.1419 -4.4686 3.5246 -2.2999 -2373.1064 -1188.9686 -95.0327 193.0835 25.4308 36.1838 -26.1629 19.3551 -23.6024 -712.7501 -483.2058 -209.3173 -15.2278 10.7807 -6.4965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:14,10,9,11,12,7,13,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1/rA:23OO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s7;s5;s8s9;s6;s3s11;s2s6;s1;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.496855 0.000000 5.620017 5.131839 0.000000 3.693080 3.739152 2.503899 0.000000 4.234409 4.900702 1.386268 1.457935 0.000000 4.914991 2.426332 2.872964 1.450121 2.474374 0.000000 2.368476 4.328752 3.771523 1.424240 2.478908 2.546608 0.000000 1.398327 5.731195 4.222828 2.456158 2.838079 3.814425 1.403721 0.000000 3.744685 6.189641 2.406570 2.491556 1.430042 3.787861 2.839412 2.441032 0.000000 2.497143 6.544697 3.695194 2.865988 2.460314 4.313466 2.469728 1.434474 1.393446 0.000000 6.135942 2.863989 2.442954 2.457724 2.780712 1.405453 3.795327 4.910427 4.210561 5.088057 0.000000 6.391387 4.287321 1.350949 2.818028 2.343918 2.451650 4.238421 5.036135 3.636967 4.802610 1.423972 0.000000 5.257724 1.262291 4.359485 2.578430 3.870774 1.488158 3.066514 4.469219 5.066462 5.317604 2.487619 3.802649 0.000000 1.467667 7.945555 6.486011 4.915530 5.143355 6.239897 3.718346 2.461038 4.283706 2.891059 7.371290 7.436295 6.697850 0.000000 2.521616 4.001511 4.698255 2.208936 3.489583 2.844510 1.093045 2.138255 3.931029 3.439583 4.231589 4.954665 2.793116 3.987324 0.000000 4.662889 7.061172 2.581389 3.467527 2.161714 4.635068 3.932917 3.447728 1.093978 2.175691 4.798933 3.928499 6.002378 4.966973 5.024870 0.000000 2.777980 7.626422 4.563575 3.959554 3.448734 5.406856 3.459951 2.204381 2.157656 1.093573 6.148568 5.761089 6.391350 2.575533 4.334994 2.510525 0.000000 7.061784 2.522942 3.425147 3.449576 3.875373 2.158439 4.695093 5.900618 5.305011 6.164896 1.094945 2.198921 2.667382 8.352730 4.960665 5.868423 7.232655 0.000000 7.460160 4.953919 2.081386 3.913565 3.322304 3.445692 5.333013 6.091234 4.487158 5.745601 2.193185 1.095696 4.679527 8.460000 6.042777 4.571398 6.642891 2.544251 0.000000 4.589327 2.055779 4.994291 2.781634 4.222824 2.224255 2.706999 4.062904 5.198598 5.151097 3.471421 4.671933 1.114006 6.056207 2.069801 6.227142 6.165712 3.771042 5.630656 0.000000 2.046889 8.439031 7.484189 5.726539 6.118869 6.960679 4.414714 3.329026 5.348335 3.961705 8.177135 8.363902 7.226328 1.099392 4.438508 6.062139 3.669641 9.108662 9.411781 6.454815 0.000000 2.135375 8.341112 6.481609 5.154528 5.200758 6.517943 4.094154 2.791230 4.213726 2.882214 7.562242 7.507046 7.091467 1.106657 4.491728 4.767179 2.376657 8.572052 8.489890 6.527989 1.803383 0.000000 2.135310 8.338174 6.477352 5.151328 5.196878 6.514650 4.091853 2.789033 4.209876 2.878984 7.558343 7.502766 7.088871 1.106645 4.490040 4.763279 2.374103 8.568126 8.485411 6.526291 1.803488 1.811858 0.000000 1.2130063 0.4605480 0.3345402 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4842 LenP2D= 16890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.43D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -628.760116253752 -628.814980142771 -0.054863889019 -628.869155841775 -0.054175699004 -628.566247359504 0.302908482271 -628.901567993240 -0.335320633736 -628.927767175308 -0.026199182068 -628.927961561087 -0.000194385779 -628.927997485436 -0.000035924349 -628.928005460667 -0.000007975231 -628.928006601058 -0.000001140391 -628.928097793193 -0.000091192135 -628.928097899631 -0.000000106439 -628.928097931493 -0.000000031862 -628.928098016002 -0.000000084508 -628.928098023746 -0.000000007745 -628.928098024007 -0.000000000261 -628.928098024032 -0.000000000025 -628.928098024041 -0.000000000009 -628.928098024 18 6.265846612843e+02 -3.085542771741e+03 1.020581026538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86365480e+00 3.17526153e-01 4.49643449e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004412041 -0.009216717 -0.000304848 0.065535875 -0.031975932 -0.002451452 -0.015849445 0.010821487 0.000741624 -0.001350416 -0.007324674 -0.000326342 -0.002624308 0.018513880 0.000890869 -0.012539870 -0.017307566 -0.000592092 0.013246752 0.002455991 -0.000112980 0.001090422 -0.001885206 -0.000148237 0.018419448 0.010858616 0.000244534 -0.012602280 -0.010118963 -0.000249897 0.016613691 0.018093091 0.000560448 0.017266095 -0.009668386 -0.000700402 -0.051122235 0.033850265 0.002302723 -0.001175434 -0.014081766 -0.000688683 -0.004623788 -0.001751263 -0.000001665 0.001710794 -0.000058129 -0.000038909 -0.004126737 0.002226698 0.000158100 -0.000185820 -0.001775446 -0.000054467 -0.001163351 0.000115215 0.000011769 -0.004796740 -0.006308256 -0.000216323 -0.007340423 0.003700683 0.000286096 -0.005112822 0.005643013 -0.004623751 -0.004857369 0.005193365 0.005313885 0.065535875 0.013656205 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -628.936456714410 -628.936698362070 -0.000241647660 -628.936696344977 0.000002017093 -628.936699888319 -0.000003543342 -628.936702400651 -0.000002512332 -628.936813221895 -0.000110821243 -628.936813414667 -0.000000192772 -628.936813294909 0.000000119757 -628.936813446923 -0.000000152014 -628.936813447793 -0.000000000870 -628.936813448141 -0.000000000348 -628.936813448197 -0.000000000056 -628.936813448201 -0.000000000004 -628.936813448 13 6.259525377450e+02 -3.066412907856e+03 1.011386746770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 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 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 -18.812976 -18.771512 -14.014656 -9.993843 -9.989317 -9.967402 -9.955563 -9.947423 -9.947309 -9.941258 -9.932048 -9.929781 -9.927025 -9.922407 -0.989181 -0.960424 -0.879388 -0.791295 -0.756999 -0.706793 -0.697572 -0.652913 -0.622709 -0.585229 -0.577988 -0.525797 -0.500894 -0.493574 -0.469181 -0.446847 -0.430755 -0.423951 -0.407042 -0.401215 -0.392123 -0.389527 -0.384514 -0.368345 -0.356906 -0.355905 -0.339301 -0.330855 -0.298854 -0.287247 -0.282375 -0.238876 -0.220358 -0.212057 -0.208308 -0.126699 -0.070222 -0.059054 -0.012455 0.026302 0.036084 0.072749 0.076160 0.100302 0.119002 0.120740 0.127465 0.138481 0.145140 0.151464 0.153991 0.159718 0.177072 0.179267 0.191525 0.215173 0.215779 0.231194 0.242117 0.248405 0.258092 0.267443 0.272440 0.275680 0.280069 0.288705 0.295648 0.301451 0.317805 0.327086 0.329620 0.353471 0.357674 0.358551 0.369425 0.374615 0.378125 0.398048 0.399803 0.410621 0.418948 0.422208 0.425012 0.452983 0.461873 0.475738 0.482188 0.484144 0.506407 0.546579 0.552783 0.569098 0.602777 0.613437 0.626738 0.659591 0.661260 0.688314 0.706385 0.718459 0.732314 0.745869 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13233 0.85936 0.94562 0.90112 0.96034 1.16487 1.30428 0.14000 0.37615 0.47659 1.13257 0.85911 0.98054 0.86681 1.10158 1.31890 0.93111 0.24100 0.42534 0.34694 1.15981 0.83023 0.89336 0.76336 0.94118 1.15827 0.80446 -0.09318 0.27641 0.27759 1.17435 0.81375 0.75220 0.46980 0.92206 0.91533 0.76373 -0.12859 -0.25552 0.21494 1.17436 0.81386 0.76159 0.40998 0.90299 0.89046 0.79236 -0.00850 0.10721 0.22272 1.17436 0.81390 0.75597 0.42908 0.91934 0.91091 0.77458 -0.17281 -0.09492 0.23573 1.17426 0.81400 0.74120 0.58602 0.89901 0.94403 0.80629 0.13175 0.18385 0.24824 1.17448 0.81394 0.77741 0.32843 0.84779 0.87927 0.79642 -0.08882 -0.04773 0.20017 1.17441 0.81397 0.75577 0.56167 0.91227 0.95540 0.73744 0.02711 0.14415 0.21847 1.17433 0.81409 0.74832 0.54787 0.95023 0.89634 0.78657 0.12695 0.02656 0.27432 1.17440 0.81397 0.75629 0.57096 0.96271 0.92147 0.72212 0.14270 0.00211 0.21118 1.17441 0.81415 0.76816 0.50593 0.89961 0.93419 0.75378 0.13130 0.16411 0.22588 1.17461 0.81391 0.79186 0.50426 0.89105 0.94161 0.65850 0.09517 0.14987 0.17405 1.17435 0.81431 0.74889 0.69022 0.71360 0.95430 0.96707 0.07741 0.21063 0.18526 0.51168 0.23728 0.51088 0.22466 0.51465 0.23424 0.50746 0.22332 0.51558 0.23812 0.51635 0.30132 0.51228 0.23623 0.51152 0.26249 0.51153 0.26252 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 O O N C C C C C C C C C C C H H H H H H H H H -0.260669 -0.203896 -0.011508 0.357944 -0.067026 0.253852 -0.528649 0.318622 -0.300666 -0.345570 -0.277907 -0.371522 -0.194883 -0.536028 0.251040 0.264460 0.251115 0.269215 0.246305 0.182332 0.251498 0.225990 0.225950 0.00000 -1.98331763e+00 4.46178228e-01 5.14086975e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0411 1.1341 0.1307 5.1687 -67.3955 -88.9872 -83.4024 6.3162 0.1868 -0.3874 12.5329 -9.0589 -3.4740 6.3162 0.1868 -0.3874 -101.5049 0.3058 7.3208 -27.4336 50.1696 6.1993 4.4093 -3.5356 3.6119 -2.4458 -2440.4090 -1199.9602 -96.3474 221.5444 27.5180 45.5346 -26.4935 20.6292 -24.0510 -743.5139 -503.4127 -212.0225 -16.2177 11.5943 -5.1443 0 -628.9368134 7.555E-9 9.419E-5 9.3178791,-6.7350337,-2.5828455,4.6959161,0.1388575,-0.2880469 C01 [X(C11H9N1O2)] -1.9833176 0.4461782 0.0514087 @ 0.000048316 0.000062002 0.000011288 -0.000280507 0.000148864 -0.000012212 -0.000073978 -0.000093068 -0.000003245 0.000031668 0.000054408 0.000001771 0.000121780 0.000049615 0.000001361 -0.000016013 0.000178266 -0.000009701 -0.000133068 -0.000062494 -0.000003079 0.000038646 -0.000241818 -0.000016268 -0.000064009 0.000040070 0.000003152 0.000047325 0.000178811 0.000009529 -0.000040921 -0.000086358 -0.000004622 0.000034331 0.000112353 0.000005460 0.000414658 -0.000309233 0.000039823 -0.000071361 0.000008063 -0.000005072 0.000031327 -0.000015371 -0.000002232 0.000031442 0.000008147 0.000001423 0.000021654 -0.000010019 0.000000729 0.000018908 -0.000000078 -0.000001186 -0.000013269 -0.000001263 0.000000945 -0.000101693 0.000031713 -0.000019220 -0.000010939 0.000004614 0.000000021 -0.000017851 -0.000026820 -0.000017717 -0.000016446 -0.000030405 0.000019055 178.12319999999994 AuxInfo=1/0/N:14,10,9,11,12,7,13,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1/rA:23OO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s7;s5;s8s9;s6;s3s11;s2s6;s1;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000219312 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,10,9,11,12,7,13,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1/rA:23OO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s7;s5;s8s9;s6;s3s11;s2s6;s1;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11910.inp" -scrdir="/scratch/" chk=000219312-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 000219312 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000417 0.000095 0.006512 0.001622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.339193e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.1368163925 158 372 158 49 49 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 23 23 23 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 0 178.12319999999994 AuxInfo=1/0/N:14,10,9,11,12,7,13,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1/rA:23OO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s7;s5;s8s9;s6;s3s11;s2s6;s1;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.496856 0.000000 5.620016 5.131839 0.000000 3.693080 3.739152 2.503899 0.000000 4.234408 4.900702 1.386268 1.457935 0.000000 4.914991 2.426332 2.872965 1.450121 2.474374 0.000000 2.368476 4.328752 3.771523 1.424241 2.478908 2.546608 0.000000 1.398327 5.731196 4.222828 2.456159 2.838078 3.814425 1.403722 0.000000 3.744684 6.189641 2.406569 2.491556 1.430042 3.787861 2.839412 2.441032 0.000000 2.497142 6.544697 3.695193 2.865988 2.460313 4.313466 2.469728 1.434474 1.393446 0.000000 6.135942 2.863989 2.442955 2.457724 2.780711 1.405453 3.795327 4.910427 4.210561 5.088057 0.000000 6.391387 4.287320 1.350950 2.818028 2.343919 2.451650 4.238420 5.036135 3.636967 4.802610 1.423972 0.000000 5.257725 1.262291 4.359486 2.578431 3.870774 1.488158 3.066514 4.469220 5.066463 5.317604 2.487619 3.802649 0.000000 1.467667 7.945555 6.486011 4.915530 5.143355 6.239896 3.718346 2.461038 4.283706 2.891059 7.371290 7.436295 6.697851 0.000000 2.521616 4.001512 4.698256 2.208937 3.489583 2.844510 1.093045 2.138255 3.931029 3.439583 4.231590 4.954666 2.793117 3.987324 0.000000 4.662888 7.061172 2.581389 3.467526 2.161714 4.635068 3.932917 3.447728 1.093978 2.175690 4.798933 3.928500 6.002379 4.966973 5.024871 0.000000 2.777980 7.626423 4.563574 3.959554 3.448733 5.406856 3.459952 2.204381 2.157656 1.093573 6.148568 5.761089 6.391350 2.575533 4.334994 2.510525 0.000000 7.061784 2.522943 3.425148 3.449576 3.875373 2.158440 4.695093 5.900618 5.305011 6.164895 1.094945 2.198920 2.667382 8.352730 4.960666 5.868423 7.232655 0.000000 7.460159 4.953919 2.081385 3.913564 3.322304 3.445692 5.333012 6.091234 4.487157 5.745600 2.193185 1.095695 4.679526 8.460000 6.042777 4.571398 6.642890 2.544251 0.000000 4.589327 2.055780 4.994291 2.781633 4.222823 2.224254 2.706998 4.062903 5.198598 5.151096 3.471420 4.671932 1.114006 6.056206 2.069801 6.227141 6.165711 3.771042 5.630655 0.000000 2.046889 8.439032 7.484188 5.726539 6.118869 6.960678 4.414715 3.329025 5.348335 3.961705 8.177134 8.363902 7.226328 1.099392 4.438508 6.062139 3.669641 9.108662 9.411781 6.454815 0.000000 2.135375 8.341112 6.481608 5.154528 5.200758 6.517942 4.094154 2.791229 4.213726 2.882214 7.562242 7.507046 7.091467 1.106657 4.491728 4.767179 2.376657 8.572051 8.489890 6.527988 1.803383 0.000000 2.135310 8.338175 6.477352 5.151328 5.196878 6.514650 4.091854 2.789032 4.209876 2.878984 7.558342 7.502766 7.088872 1.106645 4.490040 4.763279 2.374102 8.568126 8.485411 6.526291 1.803487 1.811857 0.000000 C11H9NO2 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 0 178.12319999999994 AuxInfo=1/0/N:14,10,9,11,12,7,13,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1/rA:23OO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s7;s5;s8s9;s6;s3s11;s2s6;s1;s7;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2130064 0.4605480 0.3345402 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= 5253 NPrTT= 27349 LenC2= 4842 LenP2D= 16890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.43D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 23 MxSgA2= 23. 1 Closed 1 0 1 -628.774748620815 -628.823970552685 -0.049221931870 -628.864873303059 -0.040902750374 -628.599441606016 0.265431697043 -628.916295655684 -0.316854049668 -628.936233545362 -0.019937889678 -628.936657800550 -0.000424255188 -628.936692252679 -0.000034452129 -628.936700631807 -0.000008379128 -628.936702445975 -0.000001814168 -628.936812755041 -0.000110309066 -628.936812748005 0.000000007036 -628.936812911703 -0.000000163698 -628.936812976445 -0.000000064742 -628.936812991046 -0.000000014601 -628.936812991454 -0.000000000408 -628.936812991556 -0.000000000102 -628.936812991568 -0.000000000012 -628.936812991582 -0.000000000013 -628.936812992 19 6.259525432816e+02 -3.066412894461e+03 1.011386721795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912349. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.42D-15 1.39D-09 XBig12= 8.17D+02 1.80D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.42D-15 1.39D-09 XBig12= 1.83D+02 2.82D+00. 69 vectors produced by pass 2 Test12= 7.42D-15 1.39D-09 XBig12= 1.12D+00 1.28D-01. 69 vectors produced by pass 3 Test12= 7.42D-15 1.39D-09 XBig12= 7.62D-04 2.65D-03. 56 vectors produced by pass 4 Test12= 7.42D-15 1.39D-09 XBig12= 1.78D-07 5.89D-05. 14 vectors produced by pass 5 Test12= 7.42D-15 1.39D-09 XBig12= 1.29D-11 4.31D-07. 2 vectors produced by pass 6 Test12= 7.42D-15 1.39D-09 XBig12= 2.04D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 348 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.269 -0.842 146.421 0.029 0.010 56.305 491.825 -13.540 343.760 0.111 0.033 84.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT908.200S 2017-11-28T04:12:27.000+01:00 -18.81298 -18.77151 -14.01466 -9.99384 -9.98932 -9.96740 -9.95556 -9.94742 -9.94731 -9.94126 -9.93205 -9.92978 -9.92702 -9.92241 -0.98918 -0.96042 -0.87939 -0.79129 -0.75700 -0.70679 -0.69757 -0.65291 -0.62271 -0.58523 -0.57799 -0.52580 -0.50089 -0.49357 -0.46918 -0.44685 -0.43076 -0.42395 -0.40704 -0.40122 -0.39212 -0.38953 -0.38451 -0.36835 -0.35691 -0.35590 -0.33930 -0.33086 -0.29885 -0.28725 -0.28238 -0.23888 -0.22036 -0.21206 -0.20831 -0.12670 -0.07022 -0.05905 -0.01246 0.02630 0.03608 0.07275 0.07616 0.10030 0.11900 0.12074 0.12746 0.13848 0.14514 0.15146 0.15399 0.15972 0.17707 0.17926 0.19152 0.21518 0.21577 0.23120 0.24210 0.24840 0.25809 0.26744 0.27244 0.27568 0.28006 0.28869 0.29565 0.30145 0.31781 0.32709 0.32961 0.35346 0.35768 0.35855 0.36942 0.37462 0.37813 0.39806 0.39980 0.41062 0.41895 0.42220 0.42501 0.45299 0.46188 0.47574 0.48219 0.48415 0.50640 0.54658 0.55279 0.56910 0.60278 0.61344 0.62674 0.65959 0.66125 0.68832 0.70639 0.71846 0.73232 0.74588 0.76973 0.77040 0.78882 0.83971 0.85849 0.90244 0.91135 0.92300 0.95338 0.96006 0.97647 1.00856 1.03013 1.03081 1.05966 1.07663 1.11097 1.12343 1.16500 1.20405 1.21165 1.26850 1.34725 1.36763 1.43824 1.46936 1.67261 1.77327 22.24288 22.45862 22.49570 22.50293 22.54062 22.55579 22.61878 22.65687 22.70543 22.72854 22.76566 31.53055 41.52168 41.53971 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 O O N C C C C C C C C C C C H H H H H H H H H -0.260668 -0.203895 -0.011478 0.357995 -0.067074 0.253844 -0.528657 0.318607 -0.300664 -0.345579 -0.277900 -0.371543 -0.194884 -0.536025 0.251041 0.264461 0.251122 0.269213 0.246310 0.182337 0.251497 0.225989 0.225951 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 O O N C C C C C C C C C C C -0.260668 -0.203895 -0.011478 0.357995 -0.067074 0.253844 -0.277617 0.318607 -0.036203 -0.094457 -0.008687 -0.125233 -0.012547 0.167412 0.00000 -1.98614655e+00 4.36491908e-01 5.45856633e-04 2.25269253e+02 -8.42363631e-01 1.46421458e+02 2.87886765e-02 9.51849888e-03 5.63054158e+01 -7.0937 -4.8132 -0.0005 0.0008 0.0008 6.6238 71.8228 82.6058 115.7088 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.8092 82.6045 115.7077 150.9966 178.9934 193.8965 235.6454 237.1744 317.9010 327.4132 362.1800 426.1792 447.6092 508.4806 519.9855 548.6455 549.8577 642.8522 665.3001 695.3914 760.5611 784.0001 829.9571 841.2432 869.8810 878.0062 882.8220 964.5268 971.4850 993.9549 999.4170 1007.3409 1076.5845 1110.9488 1135.0699 1159.1117 1185.9253 1231.1135 1253.6488 1263.6158 1313.7532 1360.2368 1372.5713 1398.9970 1429.8423 1436.6861 1458.8264 1471.2416 1472.4700 1504.3713 1541.7946 1557.7444 1606.9020 1630.0214 2927.7867 2968.3271 3060.1067 3132.0995 3134.1318 3155.8765 3161.7844 3169.0363 3177.2467 3.2970 5.1412 3.1267 5.9838 3.4732 2.9058 3.8347 1.3260 3.8553 6.2553 7.0270 3.1354 6.2845 6.4456 3.0756 5.0568 4.7092 7.3215 3.2044 5.8705 5.7436 2.1977 1.8128 5.7885 1.3272 5.9041 1.7392 1.6305 1.3458 1.6145 6.0914 2.7513 2.2397 1.2563 1.3558 1.3214 2.0858 2.2190 1.9065 2.8638 3.5829 2.3300 2.5939 1.6243 2.0869 1.6264 2.5325 1.0498 1.0856 3.5828 6.7404 7.9026 6.7120 6.8628 1.0849 1.0327 1.1045 1.0999 1.0892 1.0874 1.0956 1.0911 1.0974 0.0100 0.0207 0.0247 0.0804 0.0656 0.0644 0.1255 0.0439 0.2296 0.3951 0.5431 0.3355 0.7419 0.9819 0.4900 0.8968 0.8389 1.7827 0.8357 1.6726 1.9575 0.7959 0.7357 2.4136 0.5917 2.6816 0.7986 0.8937 0.7484 0.9398 3.5848 1.6449 1.5294 0.9136 1.0292 1.0460 1.7283 1.9815 1.7654 2.6942 3.6434 2.5400 2.8792 1.8730 2.5138 1.9779 3.1755 1.3388 1.3868 4.7773 9.4404 11.2983 10.2112 10.7434 5.4794 5.3609 6.0936 6.3572 6.3037 6.3809 6.4530 6.4559 6.5272 1.6095 0.1500 18.0330 0.0480 1.3921 3.8758 10.1277 0.6442 5.2505 6.4980 0.1386 9.1467 3.5676 11.1161 1.8000 1.0158 14.8290 14.9108 3.7275 9.2010 15.1484 4.6507 22.6508 1.3625 29.9575 12.6909 45.1997 2.3481 1.8879 3.1970 49.4087 32.1077 13.4958 0.1466 8.7337 28.9806 162.4078 25.6810 120.1385 87.8305 62.6589 2.6856 0.6161 16.6875 14.6447 11.8237 36.5446 14.6612 39.1149 109.7936 31.2548 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