Gaussian 09 GINC-KIMIK2019 CBGUSER 000248742 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 162.12709999999998 0 1 AuxInfo=1/0/N:12,13,9,10,4,5,11,7,8,6,3,2,1/E:(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22NN2N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s1s4;s1s2;s6;s3s7;s7;s8;s2s3;s9;s10s12;s4;s4;s5;s5;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31358.inp" -scrdir="/scratch/" chk=000248742.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000248742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 (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 1 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 12 12 13 4 5 6 6 11 8 11 5 14 15 16 17 7 8 9 10 12 18 13 19 20 13 21 22 1.4929 1.4961 1.4295 1.3451 1.3943 1.3947 1.3341 1.5152 1.0952 1.0956 1.0922 1.0952 1.4477 1.4259 1.4241 1.4301 1.3746 1.0916 1.3731 1.0915 1.1024 1.425 1.0891 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 8 1 1 5 5 14 1 1 4 4 16 1 1 2 6 6 8 3 3 7 7 7 12 8 8 13 2 2 3 9 9 13 10 10 12 1 1 2 3 4 4 4 4 4 5 5 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 6 6 11 11 14 15 14 15 15 16 17 16 17 17 2 7 7 8 9 9 7 10 10 12 18 18 13 19 19 3 20 20 13 21 21 12 22 22 121.1751 120.8812 117.5282 117.5871 114.7521 120.5083 120.6774 120.6089 111.4985 120.8014 114.9048 120.2774 120.547 111.6552 119.0547 118.8504 121.8333 116.2518 124.5971 119.1463 121.2914 118.9803 119.7283 120.1298 118.7646 121.1022 119.5451 118.2611 122.1934 125.4838 115.4879 119.025 120.5855 120.723 118.6907 120.8568 120.5276 118.6151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 6 4 4 5 5 11 11 6 6 11 11 8 8 14 14 15 15 1 1 2 2 6 6 9 9 6 6 8 8 3 3 7 7 7 7 18 18 8 8 19 19 9 9 21 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 4 4 5 5 6 6 6 6 6 6 11 11 8 8 11 11 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 15 16 17 2 7 2 7 1 7 3 20 7 10 2 20 16 17 16 17 8 9 8 9 3 10 3 10 12 18 12 18 13 19 13 19 13 21 13 21 12 22 12 22 10 22 10 22 137.1174 -0.6198 1.7034 -136.9262 -27.2961 158.47 -99.834 85.9321 -172.4044 1.6504 -1.88 178.7944 0.2224 -179.8455 0.9295 -179.7667 -147.3713 -0.1556 0.4133 147.629 173.4439 -5.7526 -0.6227 -179.8191 -0.362 179.7065 178.8807 -1.0508 -179.8855 0.7805 0.9397 -178.3944 -179.4292 0.3601 0.504 -179.7067 -0.2785 -179.9411 179.0396 -0.6229 0.1678 179.9348 -179.6129 0.1541 -0.2867 179.9419 179.3826 -0.3888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4416 LenP2D= 15648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.46D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00716 0.01593 0.01677 0.01734 0.01801 0.01922 0.01960 0.01998 0.02086 0.02096 0.02133 0.02169 0.02248 0.02263 0.02667 0.03477 0.04008 0.04660 0.05505 0.08923 0.10904 0.12240 0.15572 0.15993 0.15999 0.16002 0.16012 0.16066 0.17638 0.22042 0.22487 0.23311 0.24305 0.24520 0.24975 0.25198 0.27196 0.30851 0.31329 0.33529 0.34162 0.34188 0.34260 0.34572 0.34641 0.34652 0.34734 0.34953 0.36642 0.38034 0.39051 0.39304 0.41065 0.43426 0.44903 0.46369 0.48355 0.50120 0.54767 0.56303 RFO step: Lambda=-6.80477824D-07. 1 2 3 0.00147413 0.00000253 0.00000000 0.00001001 0.00000990 0.00000990 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 2.79529 2.82486 2.64333 2.56316 2.61176 2.64107 2.54072 2.89899 2.06759 2.07029 2.07313 2.06877 2.74368 2.73019 2.69756 2.70011 2.64461 2.06850 2.64288 2.06757 2.06931 2.70199 2.06987 2.07031 2.16237 2.20825 2.03945 2.02195 2.01593 2.03714 2.08448 2.06606 2.01623 2.05200 2.02319 2.05078 2.09035 2.01695 2.05690 2.09795 2.12678 2.02262 2.17164 2.08888 2.12724 2.07620 2.07969 2.09522 2.08650 2.10130 2.09760 2.05508 2.13048 2.22756 2.01229 2.04322 2.10027 2.09528 2.08760 2.10436 2.09276 2.08602 2.31031 -0.14653 0.10909 -2.38069 -0.59014 2.61029 -1.95561 1.24482 -3.08423 -0.00250 -0.03090 3.12704 0.00182 3.13188 0.03089 -3.12730 -2.60111 0.00140 0.01887 2.62138 3.11023 -0.02124 0.02988 -3.10159 -0.02962 3.12352 3.10236 -0.02768 -3.12818 0.03301 0.02389 -3.09810 -3.11826 0.01551 0.01212 -3.13729 -0.00442 -3.13731 3.11741 -0.01548 0.00736 3.13843 -3.12606 0.00501 -0.01146 3.14061 3.12146 -0.00965 0.00003 -0.00001 -0.00011 -0.00004 0.00011 0.00014 -0.00003 -0.00011 0.00002 0.00001 0.00005 0.00002 0.00010 0.00009 -0.00002 -0.00004 0.00025 0.00001 0.00026 0.00002 -0.00003 0.00002 0.00005 0.00002 0.00000 0.00009 -0.00007 -0.00002 0.00001 -0.00002 -0.00005 0.00003 0.00001 -0.00005 0.00002 -0.00002 0.00009 -0.00004 -0.00001 -0.00006 0.00007 -0.00002 -0.00003 0.00005 -0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00006 -0.00001 -0.00004 0.00005 0.00008 -0.00006 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00004 -0.00006 0.00006 0.00005 -0.00001 0.00007 0.00001 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00001 0.00003 0.00005 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00011 0.00020 -0.00011 0.00024 0.00009 -0.00012 -0.00058 0.00011 0.00001 0.00014 0.00010 0.00001 0.00003 0.00008 0.00005 0.00011 0.00003 0.00012 0.00005 -0.00008 0.00025 0.00008 0.00006 -0.00041 0.00009 -0.00013 0.00007 0.00009 0.00027 0.00000 0.00028 -0.00044 0.00039 0.00034 0.00031 0.00006 -0.00065 0.00025 -0.00033 0.00019 -0.00007 -0.00002 0.00008 -0.00003 -0.00002 0.00005 -0.00011 -0.00016 0.00027 -0.00002 -0.00024 0.00027 0.00000 -0.00015 0.00014 0.00007 0.00015 -0.00021 -0.00005 0.00022 -0.00016 -0.00019 0.00010 -0.00081 -0.00067 0.00267 0.00079 0.00306 0.00117 -0.00126 0.00064 0.00016 0.00007 0.00022 0.00018 -0.00058 -0.00049 0.00054 -0.00022 0.00007 -0.00069 0.00103 0.00104 -0.00093 -0.00092 0.00048 0.00052 0.00048 0.00051 -0.00038 -0.00006 -0.00037 -0.00005 -0.00031 -0.00013 -0.00034 -0.00016 0.00006 0.00011 -0.00027 -0.00022 0.00003 0.00001 -0.00015 -0.00017 0.00011 0.00013 0.00007 0.00008 -0.00008 -0.00035 -0.00053 -0.00004 0.00011 0.00021 -0.00004 0.00008 0.00000 0.00005 0.00006 0.00001 0.00025 0.00015 -0.00008 -0.00013 0.00041 0.00000 0.00042 0.00002 -0.00005 -0.00010 0.00007 0.00001 0.00063 0.00115 -0.00031 -0.00015 0.00030 -0.00034 -0.00010 -0.00007 0.00019 -0.00078 -0.00056 0.00024 0.00110 -0.00015 -0.00013 0.00001 0.00015 -0.00001 -0.00010 0.00011 -0.00007 0.00005 0.00002 -0.00012 0.00000 0.00012 -0.00004 -0.00010 0.00013 0.00038 -0.00023 -0.00016 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00103 -0.00130 -0.00010 0.00218 0.00199 0.00150 0.00081 0.00032 -0.00047 0.00003 -0.00057 0.00006 -0.00021 -0.00001 0.00065 0.00001 -0.00072 0.00158 -0.00063 0.00168 0.00083 0.00059 0.00032 0.00009 -0.00023 -0.00043 -0.00001 -0.00020 0.00033 0.00031 0.00009 0.00006 -0.00003 -0.00012 0.00016 0.00007 0.00007 -0.00012 0.00010 -0.00009 0.00000 -0.00007 0.00009 0.00002 -0.00012 -0.00005 0.00007 0.00014 -0.00022 -0.00026 -0.00033 -0.00015 0.00035 0.00030 -0.00015 -0.00046 0.00011 0.00005 0.00020 0.00011 0.00026 0.00018 -0.00001 -0.00007 0.00052 0.00002 0.00054 0.00007 -0.00013 0.00014 0.00015 0.00007 0.00027 0.00129 -0.00044 -0.00009 0.00038 -0.00007 -0.00009 0.00020 -0.00025 -0.00039 -0.00022 0.00054 0.00117 -0.00080 0.00011 -0.00033 0.00033 -0.00008 -0.00011 0.00020 -0.00010 0.00003 0.00007 -0.00023 -0.00017 0.00039 -0.00006 -0.00034 0.00040 0.00038 -0.00037 -0.00002 0.00010 0.00011 -0.00021 -0.00007 0.00023 -0.00016 -0.00121 -0.00120 -0.00091 0.00149 0.00463 0.00225 0.00390 0.00152 -0.00173 0.00067 -0.00041 0.00012 0.00001 0.00017 0.00007 -0.00048 -0.00018 0.00136 -0.00056 0.00099 0.00186 0.00163 -0.00061 -0.00084 0.00025 0.00009 0.00047 0.00030 -0.00005 0.00025 -0.00029 0.00001 -0.00034 -0.00025 -0.00018 -0.00009 0.00014 -0.00001 -0.00017 -0.00032 0.00003 -0.00006 -0.00006 -0.00015 -0.00001 0.00008 0.00014 0.00022 2.79507 2.82460 2.64300 2.56301 2.61211 2.64137 2.54057 2.89853 2.06769 2.07034 2.07332 2.06888 2.74395 2.73037 2.69755 2.70004 2.64513 2.06852 2.64342 2.06764 2.06918 2.70213 2.07002 2.07037 2.16264 2.20955 2.03901 2.02186 2.01632 2.03707 2.08439 2.06626 2.01598 2.05161 2.02297 2.05132 2.09152 2.01615 2.05702 2.09762 2.12711 2.02254 2.17153 2.08907 2.12714 2.07623 2.07976 2.09500 2.08633 2.10169 2.09753 2.05474 2.13088 2.22794 2.01192 2.04320 2.10037 2.09539 2.08739 2.10430 2.09298 2.08586 2.30911 -0.14772 0.10818 -2.37920 -0.58551 2.61255 -1.95171 1.24634 -3.08596 -0.00183 -0.03131 3.12716 0.00183 3.13205 0.03095 -3.12778 -2.60130 0.00276 0.01831 2.62237 3.11208 -0.01961 0.02927 -3.10242 -0.02937 3.12361 3.10283 -0.02738 -3.12824 0.03325 0.02360 -3.09809 -3.11860 0.01526 0.01194 -3.13738 -0.00428 -3.13731 3.11723 -0.01580 0.00739 3.13838 -3.12612 0.00487 -0.01147 3.14068 3.12160 -0.00943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000054 0.006331 0.001474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.102764e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 12 12 13 4 5 6 6 11 8 11 5 14 15 16 17 7 8 9 10 12 18 13 19 20 13 21 22 1.4792 1.4949 1.3988 1.3564 1.3821 1.3976 1.3445 1.5341 1.0941 1.0955 1.0971 1.0947 1.4519 1.4448 1.4275 1.4288 1.3995 1.0946 1.3986 1.0941 1.095 1.4298 1.0953 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 5 6 8 1 1 5 5 14 1 1 4 4 16 1 1 2 6 6 8 3 3 7 7 7 12 8 8 13 2 2 3 9 9 13 10 10 12 1 1 2 3 4 4 4 4 4 5 5 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 6 6 11 11 14 15 14 15 15 16 17 16 17 17 2 7 7 8 9 9 7 10 10 12 18 18 13 19 19 3 20 20 13 21 21 12 22 22 123.8947 126.5237 116.852 115.849 115.5045 116.7193 119.432 118.3765 115.5213 117.5707 115.92 117.5009 119.7682 115.5628 117.8517 120.2036 121.8555 115.8876 124.4261 119.6838 121.8816 118.9575 119.1576 120.0475 119.5475 120.3954 120.1835 117.7474 122.0675 127.6299 115.296 117.068 120.3369 120.0507 119.6105 120.5712 119.9061 119.52 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 6 6 6 6 4 4 5 5 11 11 6 6 11 11 8 8 14 14 15 15 1 1 2 2 6 6 9 9 6 6 8 8 3 3 7 7 7 7 18 18 8 8 19 19 9 9 21 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 4 4 5 5 6 6 6 6 6 6 11 11 8 8 11 11 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 14 15 16 17 2 7 2 7 1 7 3 20 7 10 2 20 16 17 16 17 8 9 8 9 3 10 3 10 12 18 12 18 13 19 13 19 13 21 13 21 12 22 12 22 10 22 10 132.3713 -8.3953 6.2503 -136.4035 -33.8124 149.5587 -112.0483 71.3228 -176.7133 -0.1434 -1.7702 179.1661 0.1042 179.4435 1.7696 -179.181 -149.0328 0.0802 1.081 150.194 178.2028 -1.2172 1.7122 -177.7079 -1.6973 178.9646 177.7521 -1.586 -179.2316 1.8911 1.3689 -177.5083 -178.6629 0.8888 0.6947 -179.7536 -0.2534 -179.7545 178.6142 -0.8869 0.4218 179.8191 -179.1101 0.2872 -0.6568 179.9436 178.8465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:12,13,9,10,4,5,11,7,8,6,3,2,1/E:(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22NN2N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s1s4;s1s2;s6;s3s7;s7;s8;s2s3;s9;s10s12;s4;s4;s5;s5;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.391776 0.000000 4.217122 2.425537 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 1.15962 0.83048 0.85785 0.82408 0.90150 1.03955 1.02161 0.02901 0.21605 0.27793 1.15973 0.83033 0.88456 0.74592 1.13107 0.93698 0.86664 0.26560 -0.07692 0.30118 1.15975 0.83029 0.88799 0.74758 1.05271 1.03228 0.84308 0.07593 0.12538 0.27785 1.17428 0.81431 0.75086 0.60594 0.79483 0.95173 0.90011 0.08511 0.17081 0.15154 1.17430 0.81428 0.75164 0.60772 0.84092 0.93531 0.86749 0.13319 0.17485 0.12792 1.17442 0.81394 0.77624 0.33374 0.89703 0.87081 0.77414 0.07355 -0.01554 0.21265 1.17428 0.81382 0.75327 0.42850 0.90389 0.93016 0.80197 -0.08292 -0.12593 0.21411 1.17438 0.81386 0.76509 0.38425 0.93969 0.86622 0.77795 -0.04089 0.04268 0.21057 1.17435 0.81398 0.75405 0.54327 0.94451 0.92545 0.75966 0.07406 0.11555 0.22298 1.17438 0.81401 0.75716 0.53300 0.91829 0.94905 0.75495 0.13806 0.07067 0.21780 1.17447 0.81420 0.78280 0.48323 0.85505 0.94624 0.75362 0.21287 0.16209 0.20771 1.17438 0.81410 0.75521 0.52933 0.92262 0.94105 0.75844 -0.02299 0.13991 0.23710 1.17440 0.81412 0.75827 0.51606 0.94041 0.92543 0.75057 0.13039 -0.04495 0.23586 0.51362 0.24834 0.50761 0.22917 0.51315 0.24200 0.51544 0.24461 0.51535 0.23342 0.51224 0.22309 0.51192 0.24560 0.51824 0.24707 0.51740 0.24586 0.7174 -3.1316 -1.6542 3.6136 -64.0837 -73.7458 -78.2454 1.3501 -0.9181 1.5631 7.9413 -1.7208 -6.2204 1.3501 -0.9181 1.5631 -13.9224 -21.5576 -20.4171 3.4325 -22.2720 -12.2554 2.3489 0.4831 -9.3388 -0.3143 -1741.9790 -903.0071 -153.6511 13.4691 -11.6000 67.1289 -49.7390 -69.9608 -67.6199 -480.2354 -367.7982 -197.3405 -25.4851 -17.1905 1.2294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12709999999998 AuxInfo=1/0/N:12,13,9,10,4,5,11,7,8,6,3,2,1/E:(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22NN2N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s1s4;s1s2;s6;s3s7;s7;s8;s2s3;s9;s10s12;s4;s4;s5;s5;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359891 0.000000 4.217143 2.446816 0.000000 1.479205 2.943376 5.183936 0.000000 1.494852 3.535773 5.276875 1.534080 0.000000 1.398788 1.356366 2.819595 2.540156 2.584589 0.000000 2.471433 2.454880 2.484654 3.803339 3.341512 1.451894 0.000000 3.749103 2.802678 1.397595 4.960875 4.674623 2.454993 1.444753 0.000000 2.962881 3.778078 3.773424 4.338975 3.420425 2.547375 1.427485 2.483474 0.000000 4.945394 4.231502 2.434856 6.229757 5.717907 3.771187 2.477987 1.428838 2.848031 0.000000 3.610208 1.382085 1.344494 4.306823 4.749565 2.333102 2.746916 2.323676 4.172966 3.634702 0.000000 4.360283 4.902850 4.241266 5.726468 4.735848 3.807867 2.448839 2.844174 1.399467 2.456520 4.992377 0.000000 5.183308 5.083409 3.715020 6.541816 5.739159 4.285514 2.836425 2.450900 2.454439 1.398553 4.774410 1.429831 0.000000 2.186065 3.681620 6.010380 1.094120 2.280365 3.365060 4.636606 5.818630 5.088355 7.091409 5.062108 6.485432 7.367932 0.000000 2.201256 2.733340 5.007306 1.095548 2.269612 2.762302 4.091673 5.025037 4.862374 6.353636 4.002613 6.202334 6.842905 1.852081 0.000000 2.226245 3.734154 5.179126 2.260793 1.097052 2.841448 3.365631 4.557635 3.440873 5.505981 4.776234 4.614423 5.524996 3.176910 2.561413 0.000000 2.205384 4.482344 6.145147 2.284628 1.094747 3.421857 3.983173 5.398028 3.706332 6.312065 5.696150 4.937967 6.120838 2.615255 3.189499 1.854307 0.000000 2.659064 4.146520 4.663091 3.937075 2.830407 2.799096 2.185628 3.473829 1.094601 3.942371 4.831209 2.169514 3.449936 4.564491 4.647951 3.028807 2.840682 0.000000 5.884807 4.836400 2.627305 7.112161 6.704594 4.620741 3.457402 2.166640 3.941816 1.094110 3.961618 3.461763 2.185822 7.982283 7.131703 6.452893 7.354584 5.036056 0.000000 4.455382 2.098241 2.084865 4.917167 5.581309 3.302273 3.841583 3.316376 5.267664 4.514703 1.095033 6.061974 5.746975 5.585655 4.445531 5.612629 6.562701 5.906640 4.646936 0.000000 5.035891 5.887670 5.336155 6.359490 5.210165 4.707475 3.443672 3.939327 2.166442 3.441618 6.065759 1.095326 2.189021 7.052028 6.933488 5.099192 5.201546 2.501845 4.362541 7.142309 0.000000 6.257797 6.151470 4.596701 7.616182 6.751794 5.380995 3.931906 3.444664 3.440100 2.164265 5.750256 2.188229 1.095559 8.438585 7.920549 6.494754 7.072229 4.346955 2.525763 6.670360 2.510863 0.000000 1.3910173 0.7083094 0.4806312 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4417 LenP2D= 15654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.90D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -549.782755170181 -549.805386523967 -0.022631353786 -549.892850518080 -0.087463994113 -549.905014720977 -0.012164202897 -549.928508904983 -0.023494184006 -549.930390231303 -0.001881326320 -549.930567253815 -0.000177022512 -549.930584263415 -0.000017009600 -549.930585549492 -0.000001286077 -549.930591401309 -0.000005851817 -549.930591219095 0.000000182214 -549.930591525606 -0.000000306510 -549.930591543482 -0.000000017876 -549.930591549992 -0.000000006510 -549.930591550130 -0.000000000138 -549.930591550148 -0.000000000018 -549.930591550147 0.000000000002 -549.930591550 17 5.475095974529e+02 -2.728712001821e+03 9.062907871312e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.82260969e-01 -1.23208465e+00 -6.50815247e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008060888 0.015130866 -0.005286406 0.002948666 0.008682453 0.003668972 -0.008963892 0.008452092 0.000490929 0.007195057 0.003496063 0.004993829 0.003797796 -0.017176456 -0.003700123 0.004940550 -0.006516843 0.005774545 0.005357415 -0.005673628 -0.000284876 -0.003296212 0.010852485 -0.001196886 0.019799398 -0.000068357 0.002834650 0.005757684 0.018286845 0.002624707 0.008648793 -0.007845919 -0.001271448 -0.014890230 -0.006046522 -0.002790023 -0.008887250 -0.016269412 -0.002880338 -0.001823392 -0.004338720 -0.000189081 -0.007363087 0.001189135 -0.002999354 -0.002286137 0.007654513 -0.000984916 0.002348661 -0.000759122 0.002262998 0.001072839 -0.001790188 0.000515358 -0.000124524 0.001930171 0.000155594 -0.002623458 -0.004881953 -0.001036310 -0.000319988 -0.004399880 -0.000290200 -0.003227803 0.000092377 -0.000411621 0.019799398 0.006785047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -549.935010994652 -549.935044412167 -0.000033417514 -549.935042761026 0.000001651141 -549.935045247019 -0.000002485993 -549.935045273860 -0.000000026841 -549.935045290326 -0.000000016467 -549.935045291617 -0.000000001290 -549.935045291763 -0.000000000146 -549.935045291771 -0.000000000008 -549.935045291771 0.000000000000 -549.935045292 10 5.473141947488e+02 -2.725264528276e+03 9.046655466443e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -14.037758 -14.000331 -13.996657 -9.991166 -9.958501 -9.957907 -9.951468 -9.948899 -9.932910 -9.922604 -9.921948 -9.921110 -9.914526 -0.931582 -0.893287 -0.815130 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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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 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 1.15946 0.83068 0.84663 0.78596 0.91984 1.02406 1.06203 0.02857 0.17797 0.30132 1.15975 0.83032 0.88599 0.74688 1.12192 0.93156 0.87847 0.25714 -0.06714 0.30120 1.15981 0.83023 0.89116 0.76033 1.03752 1.02364 0.85209 0.08449 0.12693 0.27457 1.17431 0.81430 0.75245 0.60820 0.80326 0.93181 0.90447 0.08214 0.15178 0.17434 1.17433 0.81430 0.75138 0.61798 0.85134 0.91235 0.86907 0.14366 0.15200 0.14163 1.17441 0.81398 0.77605 0.32314 0.89706 0.87029 0.78098 0.08428 -0.01135 0.20573 1.17429 0.81386 0.75123 0.44120 0.89714 0.92394 0.80512 -0.07477 -0.14126 0.21608 1.17440 0.81387 0.76512 0.39132 0.93311 0.86503 0.77620 -0.03736 0.04101 0.20634 1.17437 0.81401 0.75296 0.55716 0.93299 0.92100 0.76059 0.07541 0.10702 0.23006 1.17440 0.81402 0.75664 0.54723 0.91553 0.93970 0.75327 0.13478 0.06792 0.22040 1.17446 0.81419 0.78362 0.47478 0.85456 0.94971 0.75474 0.21688 0.16905 0.20987 1.17441 0.81413 0.75454 0.54058 0.91017 0.93620 0.75844 -0.01256 0.13711 0.23979 1.17443 0.81414 0.75799 0.52788 0.93361 0.91561 0.74951 0.12806 -0.03286 0.23854 0.51371 0.24248 0.50891 0.22842 0.51136 0.24305 0.51416 0.24008 0.51492 0.24233 0.51126 0.22744 0.51602 0.23997 0.51544 0.25411 0.51518 0.25121 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 N N N C C C C C C C C C C H H H H H H H H H -0.136516 -0.046092 -0.040766 -0.397059 -0.428045 0.085436 0.193172 0.070961 -0.325561 -0.323903 -0.401864 -0.252805 -0.206911 0.243814 0.262672 0.245590 0.245756 0.242746 0.261300 0.244012 0.230448 0.233614 0.00000 4.11976691e-01 -1.42929883e+00 -7.06915010e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0471 -3.6329 -1.7968 4.1861 -64.1491 -73.8960 -78.7817 0.3706 -1.0396 0.9384 8.1265 -1.6204 -6.5061 0.3706 -1.0396 0.9384 -12.1524 -28.0671 -23.5727 4.4288 -24.5510 -16.3293 0.5464 -0.2466 -9.7190 -2.1577 -1714.9924 -926.2290 -166.7158 8.6944 -18.2950 62.8711 -64.9615 -78.5048 -82.7680 -480.1365 -368.8394 -201.8151 -35.0323 -17.2478 3.3217 0 -549.9350453 8.372E-9 1.082E-4 6.0418481,-1.2047115,-4.8371366,0.2755548,-0.7729239,0.6976771 C01 [X(C10H9N3)] 0.4119767 -1.4292988 -0.706915 @ -0.000208607 0.000017733 -0.000237386 0.000197087 -0.000062482 -0.000052940 0.000070830 0.000184686 0.000023263 -0.000071037 -0.000015853 -0.000022695 0.000309265 0.000091989 0.000194179 0.000109775 0.000087734 0.000292537 -0.000068317 -0.000146692 -0.000034430 -0.000134331 -0.000063192 -0.000050891 0.000276177 0.000009887 0.000023156 0.000088285 0.000201766 0.000041364 -0.000171717 -0.000001797 -0.000008371 -0.000206186 0.000015664 -0.000022662 -0.000068458 -0.000226484 -0.000046828 0.000027499 -0.000021147 -0.000000413 -0.000019177 0.000012423 -0.000010972 -0.000053380 -0.000003503 -0.000037050 -0.000085858 -0.000038003 -0.000036365 0.000026078 0.000016337 0.000016858 0.000013338 0.000041209 0.000005251 0.000008576 -0.000035797 -0.000018606 -0.000021116 -0.000043418 -0.000012490 -0.000018726 -0.000021061 -0.000004507 162.12709999999998 AuxInfo=1/0/N:12,13,9,10,4,5,11,7,8,6,3,2,1/E:(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22NN2N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s1s4;s1s2;s6;s3s7;s7;s8;s2s3;s9;s10s12;s4;s4;s5;s5;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000248742 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.12709999999998 0 1 AuxInfo=1/0/N:12,13,9,10,4,5,11,7,8,6,3,2,1/E:(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22NN2N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s1s4;s1s2;s6;s3s7;s7;s8;s2s3;s9;s10s12;s4;s4;s5;s5;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31858.inp" -scrdir="/scratch/" chk=000248742-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000248742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 (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| 0.000308 0.000121 0.022658 0.007275 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.857517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 723.3497597395 148 348 148 45 45 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 22 22 22 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 0 162.12709999999998 AuxInfo=1/0/N:12,13,9,10,4,5,11,7,8,6,3,2,1/E:(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22NN2N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s1s4;s1s2;s6;s3s7;s7;s8;s2s3;s9;s10s12;s4;s4;s5;s5;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359892 0.000000 4.217142 2.446815 0.000000 1.479205 2.943376 5.183935 0.000000 1.494852 3.535773 5.276875 1.534080 0.000000 1.398788 1.356367 2.819595 2.540156 2.584589 0.000000 2.471434 2.454880 2.484654 3.803339 3.341512 1.451894 0.000000 3.749103 2.802678 1.397595 4.960875 4.674623 2.454993 1.444753 0.000000 2.962882 3.778078 3.773423 4.338975 3.420425 2.547375 1.427485 2.483474 0.000000 4.945394 4.231502 2.434856 6.229756 5.717907 3.771187 2.477987 1.428837 2.848030 0.000000 3.610208 1.382084 1.344494 4.306823 4.749565 2.333102 2.746916 2.323677 4.172966 3.634702 0.000000 4.360283 4.902850 4.241266 5.726468 4.735848 3.807867 2.448838 2.844174 1.399467 2.456521 4.992377 0.000000 5.183308 5.083409 3.715020 6.541816 5.739159 4.285514 2.836425 2.450900 2.454439 1.398553 4.774411 1.429832 0.000000 2.186064 3.681620 6.010379 1.094120 2.280365 3.365060 4.636606 5.818630 5.088355 7.091409 5.062108 6.485432 7.367932 0.000000 2.201256 2.733340 5.007306 1.095547 2.269612 2.762302 4.091673 5.025038 4.862374 6.353636 4.002613 6.202333 6.842905 1.852081 0.000000 2.226245 3.734154 5.179126 2.260793 1.097052 2.841449 3.365631 4.557635 3.440873 5.505981 4.776235 4.614423 5.524996 3.176910 2.561413 0.000000 2.205385 4.482344 6.145147 2.284628 1.094748 3.421857 3.983173 5.398028 3.706332 6.312065 5.696150 4.937966 6.120839 2.615255 3.189498 1.854307 0.000000 2.659065 4.146521 4.663092 3.937075 2.830407 2.799096 2.185628 3.473829 1.094602 3.942371 4.831210 2.169514 3.449937 4.564491 4.647951 3.028808 2.840682 0.000000 5.884807 4.836399 2.627305 7.112161 6.704594 4.620741 3.457402 2.166640 3.941816 1.094111 3.961619 3.461763 2.185821 7.982283 7.131703 6.452893 7.354584 5.036056 0.000000 4.455382 2.098241 2.084864 4.917166 5.581309 3.302273 3.841582 3.316376 5.267663 4.514703 1.095033 6.061974 5.746975 5.585655 4.445531 5.612629 6.562701 5.906641 4.646936 0.000000 5.035891 5.887670 5.336154 6.359489 5.210165 4.707474 3.443671 3.939327 2.166442 3.441618 6.065759 1.095326 2.189022 7.052027 6.933488 5.099192 5.201546 2.501845 4.362541 7.142309 0.000000 6.257797 6.151470 4.596700 7.616181 6.751793 5.380994 3.931906 3.444663 3.440099 2.164265 5.750256 2.188230 1.095558 8.438585 7.920548 6.494754 7.072229 4.346955 2.525762 6.670359 2.510863 0.000000 C10H9N3 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 0 162.12709999999998 AuxInfo=1/0/N:12,13,9,10,4,5,11,7,8,6,3,2,1/E:(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:22NN2N2CCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s1s4;s1s2;s6;s3s7;s7;s8;s2s3;s9;s10s12;s4;s4;s5;s5;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3910174 0.7083095 0.4806312 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= 4656 NPrTT= 24171 LenC2= 4417 LenP2D= 15654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.90D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -549.793894385506 -549.811857333336 -0.017962947830 -549.891192697712 -0.079335364376 -549.900167425686 -0.008974727974 -549.932734762584 -0.032567336898 -549.934793253541 -0.002058490957 -549.935030278251 -0.000237024710 -549.935058429722 -0.000028151471 -549.935060066622 -0.000001636899 -549.935066895668 -0.000006829047 -549.935066976433 -0.000000080765 -549.935067010298 -0.000000033865 -549.935067057841 -0.000000047543 -549.935067061981 -0.000000004141 -549.935067062285 -0.000000000303 -549.935067062324 -0.000000000040 -549.935067062311 0.000000000013 -549.935067062 17 5.473140405712e+02 -2.725264213222e+03 9.046653458495e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.72D-15 1.45D-09 XBig12= 4.76D+02 1.40D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.72D-15 1.45D-09 XBig12= 1.39D+02 1.94D+00. 66 vectors produced by pass 2 Test12= 6.72D-15 1.45D-09 XBig12= 8.45D-01 9.22D-02. 66 vectors produced by pass 3 Test12= 6.72D-15 1.45D-09 XBig12= 3.63D-04 1.58D-03. 51 vectors produced by pass 4 Test12= 6.72D-15 1.45D-09 XBig12= 6.56D-08 2.94D-05. 8 vectors produced by pass 5 Test12= 6.72D-15 1.45D-09 XBig12= 7.49D-12 2.45D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.45D-09 XBig12= 1.26D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.849 -4.626 149.244 5.913 2.304 59.203 357.570 -5.161 336.867 25.107 12.825 96.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT869.300S 2018-01-27T00:56:06.000+01:00 -14.03775 -14.00033 -13.99666 -9.99116 -9.95850 -9.95791 -9.95147 -9.94890 -9.93291 -9.92262 -9.92197 -9.92113 -9.91454 -0.93158 -0.89329 -0.81513 -0.78396 -0.71763 -0.68785 -0.66303 -0.59549 -0.58294 -0.57508 -0.53891 -0.49848 -0.49168 -0.46885 -0.45920 -0.42149 -0.42131 -0.39457 -0.38646 -0.38415 -0.35598 -0.34157 -0.33558 -0.33005 -0.32226 -0.31309 -0.30102 -0.24973 -0.24042 -0.23484 -0.20385 -0.19837 -0.09003 -0.06234 -0.02442 0.02250 0.04104 0.06361 0.07663 0.08984 0.10379 0.12094 0.12632 0.13100 0.14029 0.15200 0.15655 0.17619 0.18386 0.19787 0.20267 0.21381 0.22924 0.23573 0.24271 0.24800 0.25108 0.25989 0.26892 0.27411 0.27852 0.28613 0.29720 0.31336 0.32514 0.33204 0.33990 0.35042 0.35114 0.35837 0.36134 0.38459 0.38665 0.39710 0.40185 0.40883 0.41296 0.42635 0.43245 0.44754 0.45350 0.48845 0.50741 0.52147 0.52890 0.54775 0.58616 0.59714 0.60166 0.61410 0.62979 0.66677 0.67505 0.69948 0.70418 0.73334 0.76227 0.77672 0.82846 0.84141 0.86574 0.88554 0.90789 0.92259 0.94919 0.98045 0.98679 1.00889 1.02698 1.08361 1.11399 1.12456 1.14554 1.18289 1.19942 1.21292 1.23526 1.28695 1.34501 1.43545 1.47939 1.51833 22.28603 22.45644 22.48226 22.50566 22.56221 22.56320 22.60243 22.66846 22.69299 22.76664 31.47919 31.54072 31.56860 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 N N N C C C C C C C C C C H H H H H H H H H -0.136476 -0.046070 -0.040714 -0.397129 -0.428064 0.085381 0.193341 0.070893 -0.325621 -0.323966 -0.401961 -0.252794 -0.206910 0.243839 0.262683 0.245603 0.245749 0.242783 0.261331 0.244025 0.230456 0.233621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N C C C C C C C C C C -0.136476 -0.046070 -0.040714 0.109393 0.063288 0.085381 0.193341 0.070893 -0.082838 -0.062635 -0.157936 -0.022339 0.026711 0.00000 -4.26697911e-01 -1.52306485e+00 4.58722833e-01 1.77849345e+02 -4.62623369e+00 1.49244422e+02 5.91340363e+00 2.30426391e+00 5.92031499e+01 -4.1390 -0.0002 0.0001 0.0005 1.8444 7.3376 79.0394 81.3018 158.7081 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 79.0255 81.2862 158.7066 173.3518 186.1157 282.1591 319.1618 426.0830 435.9306 466.6343 482.4323 525.7291 566.3433 598.2672 670.0719 679.1172 776.4173 793.2452 799.7863 801.9029 805.9767 883.9518 889.6709 899.9104 942.4497 969.9384 993.9480 999.6602 1017.3691 1039.3122 1090.7698 1103.4497 1104.6853 1116.9461 1142.5193 1162.6528 1170.5305 1207.3339 1256.0011 1286.4127 1318.9799 1371.8556 1402.4814 1426.7965 1443.8877 1461.6865 1477.7030 1487.4972 1505.9734 1556.6447 1621.2309 3074.1197 3090.0991 3133.3314 3147.6391 3152.5926 3164.0655 3175.2323 3180.0482 3200.5707 2.9134 4.0117 3.1368 4.3406 4.7761 5.2330 4.2404 4.1003 3.9338 3.5077 6.1848 7.9540 6.0034 3.2944 5.9491 4.4927 1.4244 4.5950 1.3772 2.9269 3.5312 2.0770 3.9117 4.7358 1.4466 1.3699 1.1554 1.3279 2.4676 2.6954 1.3800 1.5893 1.6982 1.5057 1.4311 1.5923 1.4635 2.9050 1.9568 3.1592 4.0693 1.9244 3.3926 2.1000 4.4447 1.0808 1.4049 3.0299 5.9714 7.0344 6.6294 1.0512 1.0570 1.0858 1.0898 1.0918 1.0960 1.0992 1.1188 1.1179 0.0107 0.0156 0.0466 0.0769 0.0975 0.2455 0.2545 0.4386 0.4404 0.4500 0.8481 1.2953 1.1345 0.6947 1.5738 1.2208 0.5059 1.7035 0.5190 1.1089 1.3515 0.9562 1.8242 2.2597 0.7571 0.7593 0.6725 0.7818 1.5048 1.7154 0.9673 1.1401 1.2210 1.1068 1.1007 1.2681 1.1814 2.4949 1.8187 3.0803 4.1710 2.1338 3.9316 2.5187 5.4595 1.3606 1.8074 3.9499 7.9793 10.0429 10.2663 5.8529 5.9468 6.2806 6.3616 6.3936 6.4645 6.5295 6.6662 6.7467 3.8656 1.5382 0.2646 7.7592 3.9259 9.4519 1.3217 8.4904 2.9706 3.7943 2.7261 2.2853 1.7719 3.9706 15.3371 11.5357 74.1752 12.4040 28.6227 1.8598 2.9509 1.7003 1.3830 35.8941 11.4393 3.0738 0.9042 0.2788 10.7675 18.6478 2.4955 5.0089 4.3167 39.9998 0.8440 2.8884 2.7495 1.8420 2.2970 4.3348 52.0989 11.1882 23.0030 26.8983 179.5950 7.7834 106.7168 258.2923 56.3379 61.8288 19.7528 21.2711 31.4137 2.6865 10.6141 28.4744 17.7460 17.5411 5.0000 18.4915 7 7 7 6 6 6 6 6 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