Gaussian 09 GINC-KIMIK2022 CBGUSER 000228827 EM64L-G09RevD.01 6-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 200.1138999999999 0 1 AuxInfo=1/0/N:13,14,10,9,12,15,11,8,5,6,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2,14.1,15.1/rA:23O1O1NNN2N2N2NC3C3C3C3CCC3HHHHHHHH/rB:;;;;;s6;;s3s5;s6s9;s1s3s4;s2s4s10;s3;s4;s5s7s8;s13;s13;s13;s14;s14;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1340.inp" -scrdir="/scratch/" chk=000228827.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 000228827 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 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 10 13 13 13 14 14 14 11 12 9 11 13 11 12 14 9 15 7 10 15 15 22 23 10 12 16 17 18 19 20 21 1.2132 1.2052 1.3855 1.4505 1.4876 1.4084 1.4537 1.4909 1.3785 1.3786 1.2631 1.3796 1.4435 1.3607 1.011 1.0099 1.4331 1.4645 1.1075 1.1046 1.1046 1.1034 1.1034 1.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 9 9 11 11 11 12 9 7 6 15 15 22 3 3 5 6 6 9 1 1 3 2 2 4 3 3 3 16 16 17 4 4 4 19 19 20 5 5 7 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 11 13 13 12 14 14 15 10 15 22 23 23 5 10 10 9 12 12 3 4 4 4 10 10 16 17 18 17 18 18 19 20 21 20 21 21 7 8 8 121.7523 120.3038 117.9438 126.1912 115.5166 118.2923 115.4498 121.6232 119.667 120.4697 120.8468 118.6835 119.2181 120.1009 120.681 119.646 117.8864 122.4676 119.3713 124.2376 116.391 118.052 128.8509 113.097 110.1123 110.2998 110.299 108.9007 108.9006 108.2828 110.4748 110.4726 109.8493 108.5675 108.7213 108.7071 122.9329 119.3022 117.7649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 13 9 9 13 13 9 9 9 11 11 11 12 12 14 14 11 11 14 14 11 11 11 12 12 12 15 15 9 9 10 7 7 6 6 22 22 23 23 3 3 5 5 6 6 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 9 9 15 15 7 10 10 15 15 15 15 15 15 10 10 10 10 12 12 12 12 5 10 5 10 1 4 1 4 16 17 18 16 17 18 1 3 1 3 2 10 2 10 19 20 21 19 20 21 3 10 7 8 15 9 12 5 8 5 7 5 7 6 12 6 12 2 4 2 4 -179.9954 0.0066 0.0023 -179.9957 -179.9752 -0.008 0.0271 179.9942 179.9626 59.7463 -59.8217 -0.0397 -120.256 120.176 179.9798 0.0145 -0.0653 179.9694 179.9934 -0.0177 0.0396 -179.9715 59.4757 -60.6704 179.4121 -120.5656 119.2883 -0.6292 -179.9927 0.0052 0.0033 179.996 0.002 0.0064 -179.9952 -0.0073 179.9999 -179.9969 -0.0039 0.0055 179.9985 179.9876 -0.0107 -0.0104 179.9913 0.0042 -179.9832 -179.9975 0.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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= 5671 NPrTT= 29742 LenC2= 5229 LenP2D= 18062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.41D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00488 0.00533 0.00984 0.01080 0.01116 0.01189 0.01348 0.01387 0.01498 0.01661 0.01690 0.01830 0.01883 0.02211 0.02211 0.02241 0.07365 0.07424 0.07570 0.07582 0.13535 0.15791 0.16000 0.16000 0.16000 0.16006 0.16162 0.16179 0.16619 0.23796 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25490 0.27340 0.27493 0.31765 0.32889 0.33038 0.33177 0.33204 0.33307 0.33342 0.33613 0.34309 0.35661 0.37342 0.38138 0.41699 0.42147 0.44970 0.45872 0.46443 0.46832 0.47618 0.50222 0.54807 0.59191 0.91006 1.01036 RFO step: Lambda=-1.17219395D-05. 1 2 3 0.00188442 0.00000543 0.00000000 0.00000436 0.00000221 0.00000221 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 A39 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 2.38310 2.37518 2.61913 2.69427 2.79958 2.66239 2.72200 2.80368 2.57512 2.57981 2.55291 2.60525 2.67030 2.57478 1.92438 1.92209 2.70350 2.79280 2.07666 2.08209 2.08210 2.08229 2.08242 2.07687 2.12530 2.09238 2.06551 2.20563 2.01874 2.05882 2.00606 2.08740 2.04613 2.06415 2.09827 2.12076 2.05953 2.10856 2.11510 2.10745 2.06233 2.11341 2.11896 2.12845 2.03577 2.10990 2.19559 1.97770 1.87378 1.91903 1.91907 1.92919 1.92914 1.89380 1.91922 1.91948 1.87101 1.89229 1.93139 1.93065 2.20424 2.07686 2.00208 3.14141 -0.00003 -0.00015 3.14158 3.14150 -0.00003 -0.00011 3.14154 3.14141 1.04185 -1.04225 -0.00016 -2.09972 2.09936 -3.14089 0.00064 0.00024 -3.14141 -3.14082 -0.00107 0.00124 3.14099 1.03778 -1.04484 3.13844 -2.10423 2.09633 -0.00357 -3.14137 0.00007 0.00001 3.14158 -0.00003 0.00011 -3.14131 -0.00003 3.14159 -3.14159 -0.00001 0.00001 3.14158 3.14131 -0.00046 -0.00013 3.14128 -0.00118 -3.14082 3.14059 0.00094 -0.00137 -0.00104 0.00020 0.00037 0.00000 0.00037 0.00007 0.00003 -0.00044 0.00103 -0.00022 -0.00065 -0.00070 -0.00026 0.00004 0.00008 0.00040 0.00035 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00017 -0.00013 -0.00004 0.00017 -0.00024 0.00006 -0.00018 0.00027 0.00002 0.00032 -0.00017 -0.00015 0.00015 -0.00016 0.00001 -0.00007 -0.00002 0.00009 0.00023 -0.00004 -0.00019 0.00018 -0.00009 -0.00008 0.00007 0.00002 0.00002 -0.00006 -0.00005 0.00000 0.00007 0.00006 0.00009 -0.00001 -0.00011 -0.00009 -0.00005 -0.00043 0.00048 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00005 0.00003 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00005 -0.00003 0.00004 -0.00003 -0.00031 -0.00039 0.00055 -0.00105 0.00022 0.00123 -0.00243 -0.00016 -0.00133 0.00154 0.00172 -0.00194 -0.00226 0.00012 -0.00010 -0.00020 0.00114 0.00117 -0.00003 0.00008 0.00008 -0.00001 -0.00003 0.00010 0.00065 -0.00083 0.00018 -0.00025 0.00032 -0.00007 -0.00063 -0.00052 0.00037 0.00039 -0.00019 -0.00020 0.00058 -0.00099 0.00042 0.00015 0.00008 -0.00024 -0.00058 0.00039 0.00018 0.00007 -0.00072 0.00065 0.00001 -0.00015 -0.00015 -0.00005 -0.00004 0.00036 -0.00001 -0.00009 -0.00053 0.00044 0.00002 0.00017 0.00021 -0.00217 0.00196 -0.00021 -0.00012 -0.00006 0.00003 0.00015 0.00019 0.00001 0.00005 -0.00005 0.00009 -0.00018 0.00009 0.00023 -0.00004 0.00011 0.00007 0.00011 0.00006 0.00065 -0.00036 0.00065 -0.00036 0.00091 0.00043 0.00061 0.00091 0.00043 0.00060 0.00011 0.00002 0.00000 0.00000 -0.00005 0.00007 0.00013 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00015 -0.00021 -0.00006 -0.00012 -0.00071 0.00036 -0.00064 0.00043 -0.00154 -0.00105 0.00050 0.00122 0.00016 0.00040 0.00075 0.00050 -0.00057 0.00235 -0.00045 -0.00119 -0.00178 -0.00034 0.00006 0.00018 0.00086 0.00070 0.00006 -0.00011 -0.00011 -0.00003 -0.00005 0.00010 0.00055 -0.00042 -0.00012 0.00055 -0.00140 0.00085 -0.00007 0.00098 -0.00009 0.00217 -0.00124 -0.00093 0.00073 -0.00050 -0.00023 -0.00036 0.00000 0.00036 0.00153 -0.00091 -0.00061 0.00089 -0.00054 -0.00034 0.00072 0.00018 0.00014 -0.00049 -0.00047 -0.00008 0.00049 0.00050 0.00104 -0.00007 -0.00112 -0.00082 -0.00023 -0.00135 0.00157 0.00154 0.00070 0.00054 -0.00030 -0.00090 -0.00121 0.00008 -0.00022 0.00057 0.00063 0.00052 -0.00039 -0.00034 -0.00044 -0.00147 -0.00116 -0.00112 -0.00081 -0.00564 0.00364 -0.00599 0.00328 0.00086 0.00033 0.00041 0.00117 0.00065 0.00073 -0.00104 -0.00020 -0.00007 0.00019 0.00033 -0.00060 -0.00127 0.00000 -0.00024 -0.00008 0.00014 -0.00007 0.00016 0.00141 0.00210 0.00054 0.00123 0.00650 -0.00332 0.00583 -0.00399 -0.00185 -0.00144 0.00104 0.00017 0.00038 0.00162 -0.00168 0.00035 -0.00189 0.00389 0.00128 -0.00312 -0.00404 -0.00023 -0.00005 -0.00002 0.00200 0.00187 0.00003 -0.00003 -0.00003 -0.00003 -0.00009 0.00020 0.00120 -0.00125 0.00005 0.00029 -0.00108 0.00078 -0.00070 0.00046 0.00028 0.00255 -0.00143 -0.00113 0.00131 -0.00149 0.00018 -0.00021 0.00008 0.00013 0.00095 -0.00052 -0.00043 0.00095 -0.00127 0.00030 0.00073 0.00003 0.00000 -0.00054 -0.00051 0.00028 0.00047 0.00041 0.00050 0.00037 -0.00110 -0.00065 -0.00002 -0.00352 0.00354 0.00133 0.00058 0.00048 -0.00027 -0.00075 -0.00101 0.00009 -0.00017 0.00052 0.00071 0.00034 -0.00030 -0.00011 -0.00048 -0.00136 -0.00110 -0.00101 -0.00075 -0.00500 0.00327 -0.00535 0.00292 0.00177 0.00077 0.00102 0.00208 0.00108 0.00133 -0.00093 -0.00017 -0.00007 0.00018 0.00029 -0.00053 -0.00114 0.00001 -0.00023 -0.00009 0.00013 -0.00007 0.00015 0.00126 0.00188 0.00048 0.00110 0.00579 -0.00295 0.00518 -0.00356 2.38125 2.37374 2.62018 2.69444 2.79996 2.66401 2.72032 2.80403 2.57323 2.58370 2.55418 2.60212 2.66627 2.57455 1.92433 1.92207 2.70550 2.79467 2.07669 2.08206 2.08207 2.08226 2.08234 2.07707 2.12650 2.09112 2.06557 2.20592 2.01766 2.05960 2.00536 2.08785 2.04641 2.06671 2.09684 2.11964 2.06083 2.10707 2.11529 2.10724 2.06241 2.11354 2.11992 2.12793 2.03534 2.11084 2.19432 1.97800 1.87451 1.91906 1.91906 1.92865 1.92863 1.89409 1.91969 1.91989 1.87151 1.89266 1.93030 1.93000 2.20422 2.07334 2.00562 -3.14044 0.00055 0.00033 3.14131 3.14075 -0.00104 -0.00002 3.14137 -3.14125 1.04257 -1.04191 -0.00046 -2.09983 2.09889 3.14093 -0.00045 -0.00077 3.14103 3.13737 0.00220 -0.00411 -3.13928 1.03955 -1.04407 3.13946 -2.10215 2.09742 -0.00224 3.14088 -0.00010 -0.00006 -3.14143 0.00026 -0.00042 3.14074 -0.00001 3.14136 3.14151 0.00012 -0.00007 -3.14146 -3.14062 0.00142 0.00035 -3.14080 0.00461 3.13941 -3.13742 -0.00262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001373 0.000249 0.007515 0.001884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.186653e-05 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 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 10 13 13 13 14 14 14 11 12 9 11 13 11 12 14 9 15 7 10 15 15 22 23 10 12 16 17 18 19 20 21 1.2611 1.2569 1.386 1.4257 1.4815 1.4089 1.4404 1.4836 1.3627 1.3652 1.3509 1.3786 1.4131 1.3625 1.0183 1.0171 1.4306 1.4779 1.0989 1.1018 1.1018 1.1019 1.102 1.099 -DE/DX = -0.0014|-DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.001|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 9 9 11 11 11 12 9 7 6 15 15 22 3 3 5 6 6 9 1 1 3 2 2 4 3 3 3 16 16 17 4 4 4 19 19 20 5 5 7 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 11 13 13 12 14 14 15 10 15 22 23 23 5 10 10 9 12 12 3 4 4 4 10 10 16 17 18 17 18 18 19 20 21 20 21 21 7 8 8 121.7706 119.8843 118.3451 126.3731 115.6652 117.9617 114.9386 119.5989 117.2345 118.2672 120.2221 121.5108 118.0021 120.8115 121.1864 120.7478 118.1627 121.0895 121.4077 121.951 116.6413 120.8881 125.7978 113.314 107.3596 109.9522 109.9545 110.5347 110.5318 108.5069 109.9633 109.9779 107.2008 108.4205 110.6608 110.6181 126.2938 118.9952 114.711 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005 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 11 11 13 13 9 9 13 13 9 9 9 11 11 11 12 12 14 14 11 11 14 14 11 11 11 12 12 12 15 15 9 9 10 7 7 6 6 22 22 23 23 3 3 5 5 6 6 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 14 14 9 9 15 15 7 10 10 15 15 15 15 15 15 10 10 10 10 12 12 12 5 10 5 10 1 4 1 4 16 17 18 16 17 18 1 3 1 3 2 10 2 10 19 20 21 19 20 21 3 10 7 8 15 9 12 5 8 5 7 5 7 6 12 6 12 2 4 2 -180.0102 -0.0018 -0.0089 179.9995 179.995 -0.0017 -0.0064 179.9969 -180.0103 59.6938 -59.7166 -0.009 -120.3049 120.2847 180.0402 0.0369 0.0139 180.0106 180.0441 -0.0614 0.071 -180.0346 59.4604 -59.8649 179.8193 -120.5636 120.1111 -0.2047 180.0126 0.0042 0.0003 -180.0009 -0.0019 0.0063 180.0163 -0.0015 179.9996 180.0002 -0.0008 0.0003 -180.0007 -180.0163 -0.0266 -0.0077 -180.018 -0.0677 180.044 -180.0576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1138999999999 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2.259252 6.041275 2.091386 3.897983 3.839903 5.774641 6.074341 6.051279 3.363727 4.540659 2.494792 4.823120 1.098920 4.810444 5.200599 0.000000 3.553156 6.115100 2.126667 4.399502 2.735980 5.114268 5.097546 4.689129 2.784421 4.137725 3.222060 4.876528 1.101795 5.613190 4.032033 1.808591 0.000000 3.552904 6.115238 2.126699 4.399477 2.736438 5.114591 5.098022 4.689761 2.784613 4.137866 3.221965 4.876342 1.101799 5.613179 4.032570 1.808562 1.788457 0.000000 2.699585 3.550999 4.069469 2.128779 6.075811 5.608771 6.758778 8.220667 4.746799 4.436169 2.729432 3.234009 5.107060 1.101900 6.897225 4.833850 5.649804 5.925428 0.000000 2.705059 3.547136 4.071852 2.129016 6.076592 5.606674 6.757289 8.220611 4.747402 4.434914 2.732622 3.231441 5.110653 1.101970 6.896964 4.838616 5.929235 5.652593 1.787710 0.000000 3.807333 2.246787 4.502651 2.091282 6.090540 4.870265 6.167943 7.991512 4.742814 3.958395 3.351429 2.493977 5.820054 1.099032 6.629006 5.803008 6.444434 6.445368 1.810148 1.809740 0.000000 7.917622 6.670682 5.587256 6.918498 3.264178 3.811345 2.466020 1.018337 4.350037 4.575413 6.806296 6.024464 5.940213 8.359023 2.051255 7.037416 5.682045 5.682687 8.895930 8.895325 8.518435 0.000000 7.155387 7.045607 4.836269 6.683465 2.555750 4.414791 3.279307 1.017127 3.901660 4.668537 6.213527 6.132296 4.772168 8.167083 2.070298 5.854807 4.407977 4.408627 8.608314 8.608933 8.551393 1.776027 0.000000 1.0535665 0.4949151 0.3381859 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= 162 162 162 162 162 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5230 LenP2D= 18080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.46D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -749.253874334641 -749.202486466964 0.051387867677 -749.284812005630 -0.082325538666 -746.990145574959 2.294666430671 -749.416320379507 -2.426174804548 -749.472029365895 -0.055708986388 -749.508140197605 -0.036110831710 -749.573544914501 -0.065404716897 -749.575073193647 -0.001528279146 -749.575611173795 -0.000537980147 -749.575738512985 -0.000127339190 -749.575747008750 -0.000008495765 -749.575748890391 -0.000001881641 -749.575811931456 -0.000063041065 -749.575812094108 -0.000000162652 -749.575812095628 -0.000000001520 -749.575812222024 -0.000000126396 -749.575812231082 -0.000000009058 -749.575812231956 -0.000000000874 -749.575812232044 -0.000000000088 -749.575812232046 -0.000000000002 -749.575812232057 -0.000000000011 -749.575812232 22 7.466915196550e+02 -3.740633425344e+03 1.249557402473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25724894e+00 -2.00833580e+00 1.46092226e-03 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 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.054310088 -0.036554920 0.000021708 0.006964341 0.076637477 -0.000012646 -0.001130683 -0.001070486 0.000012417 0.002611842 -0.005718523 -0.000018582 -0.004601140 0.004153624 0.000001001 0.067830362 0.028803978 -0.000015527 -0.089555815 -0.032659929 0.000029770 0.005148719 0.006151041 0.000001789 -0.002553003 0.005214299 0.000006407 -0.002998561 -0.009894675 0.000002202 -0.052657573 0.030738942 -0.000062516 0.001268854 -0.065514934 -0.000006149 0.000079635 -0.003724616 -0.000004185 0.001151385 0.003578566 -0.000125832 0.024826561 -0.002496743 -0.000017959 -0.002675979 0.007614098 0.000003350 -0.000227952 0.001857575 0.001113635 -0.000234298 0.001847181 -0.001108103 -0.001170629 -0.001758534 0.000622684 -0.001052014 -0.001733675 -0.000526391 -0.005594618 -0.005810739 0.000083076 -0.002284967 0.008245710 -0.000003246 0.002545446 -0.007904719 0.000003096 0.089555815 0.022186207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -749.591620559163 -749.591664520550 -0.000043961387 -749.591630717336 0.000033803213 -749.591670764548 -0.000040047212 -749.591672536893 -0.000001772345 -749.591672564919 -0.000000028026 -749.591672577511 -0.000000012592 -749.591672578711 -0.000000001200 -749.591672578758 -0.000000000048 -749.591672578795 -0.000000000037 -749.591672578785 0.000000000010 -749.591672579 11 7.463684143843e+02 -3.736821013912e+03 1.247749475079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.768666 -18.760676 -14.089467 -14.075224 -14.069635 -14.054553 -14.053094 -14.041358 -10.062952 -10.039910 -10.032670 -10.031321 -9.973934 -9.946538 -9.934454 -1.008498 -0.987603 -0.972105 -0.928309 -0.901801 -0.878282 -0.853293 -0.773106 -0.701333 -0.676626 -0.663383 -0.631391 -0.598455 -0.569386 -0.546694 -0.523678 -0.494222 -0.475790 -0.470346 -0.454425 -0.429576 -0.424259 -0.418036 -0.399848 -0.383683 -0.373022 -0.370683 -0.364097 -0.357003 -0.338675 -0.332413 -0.302205 -0.284525 -0.257181 -0.256326 -0.248102 -0.233582 -0.225747 -0.204829 -0.122357 -0.091098 -0.048936 -0.008889 0.040176 0.052956 0.074756 0.075148 0.080744 0.088156 0.097538 0.110319 0.129922 0.135049 0.146543 0.154130 0.160638 0.168571 0.170859 0.187302 0.192605 0.197656 0.211530 0.221231 0.226048 0.234478 0.249481 0.253062 0.262957 0.269138 0.284258 0.293606 0.297379 0.314991 0.322700 0.327910 0.349772 0.350985 0.356170 0.361720 0.372256 0.391210 0.403333 0.418990 0.425363 0.431820 0.442853 0.458547 0.476408 0.492768 0.495822 0.522992 0.530269 0.536163 0.541165 0.556166 0.591099 0.612487 0.636576 0.656682 0.662904 0.694888 0.695653 0.712261 0.719398 0.757128 0.773959 0.789318 0.813321 0.814939 0.821611 0.855162 0.872246 0.893223 0.905060 0.913103 0.930651 0.950598 0.970775 1.039736 1.056679 1.062063 1.073670 1.082770 1.124654 1.148649 1.178747 1.213657 1.264417 1.280734 1.366566 1.401352 1.411194 1.451391 1.527734 1.655896 1.698784 22.275353 22.365304 22.420107 22.540599 22.543893 22.562636 22.655043 31.395363 31.439342 31.455030 31.476181 31.511370 31.546461 41.525945 41.544590 29.117313 29.116957 22.044622 22.045129 22.046369 22.045551 22.046626 22.045039 15.958665 15.957130 15.956177 15.954611 15.951429 15.956932 15.956991 2.174258 2.001220 2.514379 2.170141 2.071066 2.197318 2.078710 1.981798 1.611577 1.790681 1.921988 1.742872 1.809348 1.676166 1.573653 1.640695 1.695407 1.784210 1.140070 1.651489 1.218484 1.695864 1.164845 1.991723 2.092647 1.295485 1.532493 1.360726 1.602636 1.482173 1.631354 1.949011 1.905666 2.394364 1.955441 1.988514 1.841027 2.475876 2.179293 2.093780 1.973427 2.234975 2.308687 1.490155 1.917305 1.877324 2.419835 1.627923 1.397648 1.427641 1.870188 2.277544 2.165113 2.069612 0.828335 2.233829 0.932844 1.477119 1.506053 2.332640 1.515263 1.331723 2.154371 1.298295 1.786221 1.291466 1.644780 2.161090 1.538503 1.928397 1.288880 2.170823 1.648489 2.384325 1.728644 2.577024 1.349107 2.550024 2.828310 1.471139 2.216845 1.678261 1.642896 2.615076 1.844912 2.844287 3.354796 2.593190 1.862158 3.287470 2.188284 2.018768 3.679817 1.881189 2.034690 2.111892 2.200989 2.353971 2.347957 2.150171 2.541863 2.089328 2.349433 2.307426 2.584527 2.594372 2.617537 2.512341 2.808917 2.650555 2.784535 2.973435 2.961371 2.714660 2.828890 2.894990 2.707681 2.626070 2.805304 2.549904 2.685619 2.540008 2.883272 2.599343 2.865573 2.862253 2.961511 2.885372 3.693826 3.846380 3.928733 3.876088 4.160153 4.206842 5.179293 5.179586 57.407073 57.405320 57.397845 57.395004 57.397874 57.396489 57.390930 80.085829 80.079699 80.075567 80.069973 80.063263 80.051596 105.844743 105.843241 7.463684143843D+02 PT747.800S Sat Jan 6 09:13:39 2018 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 N N N N N C C C C C C C H H H H H H H H -0.214013 -0.177323 -0.198468 -0.242318 -0.106297 0.033254 -0.079707 -0.567468 0.204098 -0.139461 0.230474 0.205904 -0.616446 -0.604657 0.032128 0.273720 0.248962 0.248952 0.251013 0.250854 0.275494 0.348833 0.342473 0.00000 -14.05455 -14.05309 -14.04136 -10.06295 -10.03991 -10.03267 -10.03132 -9.97393 -9.94654 -9.93445 -1.00850 -0.98760 -0.97210 -0.92831 -0.90180 -0.87828 -0.85329 -0.77311 -0.70133 -0.67663 -0.66338 -0.63139 -0.59846 -0.56939 -0.54669 -0.52368 -0.49422 -0.47579 -0.47035 -0.45443 -0.42958 -0.42426 -0.41804 -0.39985 -0.38368 -0.37302 -0.37068 -0.36410 -0.35700 -0.33868 -0.33241 -0.30220 -0.28453 -0.25718 -0.25633 -0.24810 -0.23358 -0.22575 -0.20483 -0.12236 -0.09110 -0.04894 -0.00889 0.04018 0.05296 0.07476 0.07515 0.08074 0.08816 0.09754 0.11032 0.12992 0.13505 0.14654 0.15413 0.16064 0.16857 0.17086 0.18730 0.19260 0.19766 0.21153 0.22123 0.22605 0.23448 0.24948 0.25306 0.26296 0.26914 0.28426 0.29361 0.29738 0.31499 0.32270 0.32791 0.34977 0.35098 0.35617 0.36172 0.37226 0.39121 0.40333 0.41899 0.42536 0.43182 0.44285 0.45855 0.47641 0.49277 0.49582 0.52299 0.53027 0.53616 0.54116 0.55617 0.59110 0.61249 0.63658 0.65668 0.66290 0.69489 0.69565 0.71226 0.71940 0.75713 0.77396 0.78932 0.81332 0.81494 0.82161 0.85516 0.87225 0.89322 0.90506 0.91310 0.93065 0.95060 0.97077 1.03974 1.05668 1.06206 1.07367 1.08277 1.12465 1.14865 1.17875 1.21366 1.26442 1.28073 1.36657 1.40135 1.41119 1.45139 1.52773 1.65590 1.69878 22.27535 22.36530 22.42011 22.54060 22.54389 22.56264 22.65504 31.39536 31.43934 31.45503 31.47618 31.51137 31.54646 41.52594 41.54459 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 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-0.00096 0.25802 -0.00012 0.11786 0.40816 0.29941 -0.07704 -0.48414 0.04693 0.47794 0.52102 -0.30596 0.51071 0.23492 0.01310 -0.03861 0.00127 -0.04103 0.01695 0.04990 -0.00319 0.01024 0.00394 0.01131 -0.02062 0.01240 -0.01193 -0.00610 0.00272 -0.01539 -0.00700 -0.00060 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85917 0.97444 0.86035 1.13009 1.19983 1.04836 0.29811 0.35499 0.39165 1.13255 0.85912 0.97935 0.85958 1.31017 1.04567 1.01167 0.42832 0.21788 0.36305 1.15918 0.83102 0.82487 0.71334 0.96311 0.97622 1.15206 0.03804 0.10686 0.41609 1.15926 0.83097 0.82856 0.71693 0.97716 0.95394 1.13882 0.12701 0.05317 0.43774 1.15967 0.83037 0.87995 0.74202 0.91130 1.13003 0.91255 -0.08004 0.29472 0.30984 1.16011 0.82981 0.92246 0.82251 0.86414 1.17218 0.76896 -0.05282 0.25811 0.24407 1.16006 0.82995 0.91536 0.79784 0.99495 0.95500 0.87828 0.16036 0.11901 0.29414 1.15906 0.83134 0.82473 0.72881 0.96706 1.00525 1.18353 0.17630 0.19588 0.51027 1.17434 0.81406 0.77512 0.25822 0.86674 0.91860 0.78694 -0.07873 0.08645 0.18779 1.17420 0.81400 0.75551 0.41142 0.89281 0.87675 0.86601 -0.03758 0.09692 0.25475 1.17444 0.81439 0.78973 0.14813 0.85389 0.85853 0.79347 0.07067 0.10630 0.16067 1.17451 0.81395 0.78970 0.23057 0.88367 0.85582 0.75629 0.09679 0.04344 0.16141 1.17424 0.81433 0.73657 0.70721 0.99670 0.72889 0.96722 0.19032 0.07862 0.21531 1.17424 0.81434 0.73599 0.70571 0.75587 0.96941 0.96638 0.07164 0.18428 0.21719 1.17447 0.81426 0.79424 0.23063 0.87170 0.87927 0.77233 0.03154 0.18829 0.18851 0.50301 0.22206 0.50854 0.24083 0.50854 0.24084 0.50813 0.23860 0.50813 0.23864 0.50322 0.22314 0.48335 0.16539 0.48588 0.17302 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 N N N N N C C C C C C C H H H H H H H H -0.249489 -0.207354 -0.180785 -0.223563 -0.090428 0.010463 -0.104950 -0.582221 0.210461 -0.104783 0.229788 0.193856 -0.609407 -0.595047 0.054758 0.274929 0.250630 0.250622 0.253279 0.253224 0.273646 0.351268 0.341105 0.00000 -1.19431781e+00 -2.10741805e+00 1.48334953e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0357 -5.3565 0.0038 6.1569 -70.2486 -99.6913 -85.1893 14.7591 -0.0063 0.0130 14.7945 -14.6483 -0.1462 14.7591 -0.0063 0.0130 -112.4813 -59.3769 0.1575 -12.8795 -1.5933 0.0358 4.7068 3.1613 0.0937 0.0037 -1974.3101 -1332.9903 -93.1099 222.8885 -0.0074 -4.0274 0.3826 0.1119 0.3233 -680.9015 -457.5587 -222.3641 0.1487 0.0045 -13.1548 0 -749.5916726 4.724E-9 5.217E-4 10.9993482,-10.8906182,-0.10873,10.973035,-0.0046633,0.009676 C01 [X(C7H8N6O2)] -1.1943178 -2.1074181 0.0014833 @ -0.001012929 0.000934805 -0.000012042 -0.000323130 -0.000998953 0.000095170 -0.000101994 0.000146677 0.000005770 -0.000284405 0.000344424 0.000056315 0.001039335 -0.000671434 -0.000003882 0.000276971 -0.000670261 0.000020835 0.000314110 -0.000543080 -0.000015607 0.000496348 0.000164373 0.000002925 -0.000871621 -0.000617293 -0.000008680 -0.000575414 0.000700530 0.000069226 0.001611341 -0.001408212 0.000031928 0.000661499 0.001322786 -0.000243652 -0.000077346 0.000092726 0.000000400 -0.000058400 -0.000306235 0.000034234 -0.001089636 0.001614923 0.000001669 -0.000033951 -0.000046563 -0.000000854 0.000049087 -0.000022101 0.000001895 0.000047396 -0.000019027 -0.000002232 0.000021525 0.000104683 -0.000018212 0.000015473 0.000081955 0.000000755 0.000086443 0.000036208 -0.000016357 -0.000190306 -0.000158192 -0.000000452 -0.000000395 -0.000082738 0.000000850 200.1138999999999 AuxInfo=1/0/N:13,14,10,9,12,15,11,8,5,6,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2,14.1,15.1/rA:23O1O1NNN2N2N2NC3C3C3C3CCC3HHHHHHHH/rB:;;;;;s6;;s3s5;s6s9;s1s3s4;s2s4s10;s3;s4;s5s7s8;s13;s13;s13;s14;s14;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000228827 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H8N6O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.1138999999999 0 1 AuxInfo=1/0/N:13,14,10,9,12,15,11,8,5,6,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2,14.1,15.1/rA:23O1O1NNN2N2N2NC3C3C3C3CCC3HHHHHHHH/rB:;;;;;s6;;s3s5;s6s9;s1s3s4;s2s4s10;s3;s4;s5s7s8;s13;s13;s13;s14;s14;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11664.inp" -scrdir="/scratch/" chk=000228827-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 000228827 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 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001609 0.000526 0.011699 0.002923 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.483146e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.1114597972 166 392 166 54 54 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 0 200.1138999999999 AuxInfo=1/0/N:13,14,10,9,12,15,11,8,5,6,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2,14.1,15.1/rA:23O1O1NNN2N2N2NC3C3C3C3CCC3HHHHHHHH/rB:;;;;;s6;;s3s5;s6s9;s1s3s4;s2s4s10;s3;s4;s5s7s8;s13;s13;s13;s14;s14;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683642 0.000000 2.344576 4.160180 0.000000 2.335745 2.348070 2.412282 0.000000 4.700706 4.864519 2.356136 4.150495 0.000000 5.509203 2.870458 3.706463 3.704768 2.841174 0.000000 6.281712 4.220538 4.163693 4.797015 2.478752 1.350939 0.000000 7.048151 6.318226 4.704386 6.251280 2.350202 3.565521 2.337288 0.000000 3.604786 3.708290 1.385986 2.788417 1.362695 2.442149 2.777867 3.557143 0.000000 4.130591 2.436591 2.449274 2.438025 2.433651 1.378638 2.359133 4.039742 1.430633 0.000000 1.261082 3.664800 1.425749 1.408876 3.679991 4.248125 5.049188 5.989757 2.456541 2.869509 0.000000 3.682347 1.256893 2.904675 1.440420 3.783936 2.451135 3.696584 5.517272 2.532669 1.477885 2.542980 0.000000 2.795583 5.641266 1.481477 3.767246 2.765120 4.924270 5.080404 4.952462 2.482308 3.805020 2.496640 4.386106 0.000000 2.731916 2.790960 3.749790 1.483643 5.632291 4.951576 6.148697 7.721611 4.271032 3.810527 2.448829 2.506008 4.945187 0.000000 5.883637 4.995393 3.572494 4.911270 1.365178 2.359872 1.413063 1.362514 2.299879 2.679170 4.756417 4.157049 4.130034 6.373592 0.000000 2.259253 6.041275 2.091386 3.897983 3.839902 5.774642 6.074340 6.051278 3.363727 4.540659 2.494791 4.823120 1.098920 4.810443 5.200598 0.000000 3.553156 6.115099 2.126666 4.399502 2.735980 5.114269 5.097546 4.689129 2.784421 4.137725 3.222059 4.876527 1.101794 5.613189 4.032033 1.808591 0.000000 3.552904 6.115239 2.126699 4.399478 2.736438 5.114592 5.098022 4.689761 2.784613 4.137867 3.221965 4.876342 1.101799 5.613179 4.032570 1.808562 1.788457 0.000000 2.699585 3.550999 4.069470 2.128779 6.075811 5.608771 6.758777 8.220666 4.746799 4.436168 2.729432 3.234008 5.107061 1.101900 6.897224 4.833850 5.649804 5.925429 0.000000 2.705059 3.547137 4.071852 2.129017 6.076592 5.606675 6.757289 8.220611 4.747403 4.434914 2.732623 3.231441 5.110654 1.101971 6.896964 4.838617 5.929235 5.652593 1.787710 0.000000 3.807334 2.246787 4.502652 2.091282 6.090541 4.870266 6.167943 7.991512 4.742815 3.958395 3.351430 2.493977 5.820055 1.099033 6.629006 5.803009 6.444434 6.445368 1.810148 1.809741 0.000000 7.917622 6.670682 5.587256 6.918498 3.264178 3.811344 2.466020 1.018337 4.350037 4.575413 6.806297 6.024465 5.940213 8.359023 2.051256 7.037416 5.682046 5.682687 8.895930 8.895326 8.518436 0.000000 7.155387 7.045607 4.836269 6.683466 2.555750 4.414791 3.279306 1.017127 3.901660 4.668537 6.213527 6.132297 4.772168 8.167083 2.070299 5.854807 4.407978 4.408628 8.608314 8.608933 8.551394 1.776028 0.000000 C7H8N6O2 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 0 200.1138999999999 AuxInfo=1/0/N:13,14,10,9,12,15,11,8,5,6,7,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2,14.1,15.1/rA:23O1O1NNN2N2N2NC3C3C3C3CCC3HHHHHHHH/rB:;;;;;s6;;s3s5;s6s9;s1s3s4;s2s4s10;s3;s4;s5s7s8;s13;s13;s13;s14;s14;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0535665 0.4949152 0.3381859 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5230 LenP2D= 18080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.46D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -749.255807301982 -749.197733765888 0.058073536095 -749.290492387614 -0.092758621726 -746.938741142724 2.351751244890 -749.412361086339 -2.473619943615 -749.451388965298 -0.039027878959 -749.519878434106 -0.068489468808 -749.567253060493 -0.047374626387 -749.589833620212 -0.022580559719 -749.591214155728 -0.001380535516 -749.591704697035 -0.000490541307 -749.591751932284 -0.000047235249 -749.591755812483 -0.000003880200 -749.591757665058 -0.000001852574 -749.591679461669 0.000078203389 -749.591678788590 0.000000673079 -749.591679674501 -0.000000885911 -749.591679683056 -0.000000008555 -749.591679707976 -0.000000024920 -749.591679709455 -0.000000001479 -749.591679709556 -0.000000000101 -749.591679709557 -0.000000000002 -749.591679709564 -0.000000000006 -749.591679710 23 7.463683169920e+02 -3.736820754020e+03 1.247749297521e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406252. 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= 13861 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= 8.40D-15 1.39D-09 XBig12= 6.13D+02 1.83D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.40D-15 1.39D-09 XBig12= 1.99D+02 2.78D+00. 69 vectors produced by pass 2 Test12= 8.40D-15 1.39D-09 XBig12= 8.77D-01 1.06D-01. 69 vectors produced by pass 3 Test12= 8.40D-15 1.39D-09 XBig12= 7.43D-04 2.94D-03. 60 vectors produced by pass 4 Test12= 8.40D-15 1.39D-09 XBig12= 3.03D-07 6.26D-05. 16 vectors produced by pass 5 Test12= 8.40D-15 1.39D-09 XBig12= 2.54D-11 7.04D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.39D-09 XBig12= 5.14D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 354 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.618 -1.655 137.216 -0.013 -0.003 59.154 424.723 -23.274 318.490 -0.022 0.009 93.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1086.400S Sat Jan 6 09:18:23 2018 -18.76867 -18.76068 -14.08947 -14.07523 -14.06964 -14.05455 -14.05310 -14.04136 -10.06295 -10.03991 -10.03267 -10.03133 -9.97394 -9.94654 -9.93446 -1.00850 -0.98760 -0.97211 -0.92831 -0.90180 -0.87829 -0.85329 -0.77310 -0.70133 -0.67663 -0.66338 -0.63139 -0.59846 -0.56939 -0.54670 -0.52368 -0.49422 -0.47579 -0.47035 -0.45443 -0.42958 -0.42426 -0.41804 -0.39985 -0.38369 -0.37302 -0.37069 -0.36410 -0.35700 -0.33868 -0.33241 -0.30221 -0.28453 -0.25718 -0.25633 -0.24811 -0.23358 -0.22575 -0.20483 -0.12236 -0.09110 -0.04894 -0.00889 0.04018 0.05294 0.07476 0.07514 0.08074 0.08816 0.09753 0.11030 0.12990 0.13503 0.14654 0.15409 0.16064 0.16854 0.17085 0.18725 0.19259 0.19764 0.21148 0.22122 0.22602 0.23446 0.24939 0.25303 0.26295 0.26911 0.28424 0.29357 0.29737 0.31498 0.32268 0.32791 0.34976 0.35098 0.35617 0.36171 0.37225 0.39119 0.40332 0.41898 0.42535 0.43179 0.44285 0.45854 0.47641 0.49278 0.49582 0.52298 0.53026 0.53616 0.54116 0.55615 0.59111 0.61249 0.63659 0.65667 0.66288 0.69489 0.69564 0.71225 0.71938 0.75709 0.77395 0.78930 0.81330 0.81493 0.82159 0.85512 0.87224 0.89322 0.90505 0.91310 0.93064 0.95059 0.97074 1.03971 1.05667 1.06206 1.07366 1.08276 1.12466 1.14862 1.17874 1.21363 1.26441 1.28070 1.36656 1.40134 1.41117 1.45133 1.52772 1.65588 1.69883 22.27535 22.36530 22.42010 22.54059 22.54389 22.56263 22.65504 31.39536 31.43934 31.45503 31.47618 31.51137 31.54646 41.52594 41.54459 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 N N N N N C C C C C C C H H H H H H H H -0.249500 -0.207341 -0.180595 -0.223545 -0.090278 0.010485 -0.104908 -0.582214 0.210202 -0.104737 0.229700 0.193828 -0.609476 -0.595023 0.054675 0.274936 0.250638 0.250631 0.253276 0.253221 0.273651 0.351271 0.341103 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N N N N C C C C C C C -0.249500 -0.207341 -0.180595 -0.223545 -0.090278 0.010485 -0.104908 0.110160 0.210202 -0.104737 0.229700 0.193828 0.166729 0.185125 0.054675 0.00000 1.31236536e+00 2.03601918e+00 2.29248856e-04 2.01617648e+02 -1.65495342e+00 1.37216466e+02 -1.32855296e-02 -2.66851368e-03 5.91544204e+01 -7.5894 -2.5810 -0.0011 -0.0009 -0.0007 6.7543 63.5017 69.1633 111.2000 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 63.4658 69.1604 111.1850 116.2342 121.7080 148.3780 217.1857 227.7192 302.1091 310.0934 319.5204 360.5106 363.8236 394.0360 415.7788 453.4567 455.6437 490.6241 533.9938 581.2238 604.2953 662.8385 669.7513 679.7158 710.7639 728.7524 787.4068 796.6562 856.8402 924.5146 966.1539 1034.0609 1040.4362 1083.6726 1129.5750 1130.8453 1150.0766 1216.5991 1233.4522 1250.6583 1255.9564 1333.3356 1363.7778 1416.6938 1426.9859 1464.6251 1475.3646 1476.1287 1477.4319 1491.5064 1506.3035 1523.4796 1602.2692 1616.9590 1643.2864 3016.3302 3017.9334 3109.4637 3110.5277 3145.6452 3147.5328 3544.6127 3700.9722 4.2040 9.1049 1.7149 1.0313 1.8377 4.1960 4.2059 6.4472 6.9518 3.0502 6.3506 4.6367 3.8230 8.2720 6.8387 6.4793 6.0791 8.3636 1.1978 1.1334 6.8882 10.4861 10.8812 7.2914 11.2663 11.0522 5.5249 11.9447 6.0732 3.4472 5.5402 2.7920 2.9063 2.4142 1.3007 1.3088 7.9023 5.9757 3.9681 3.2853 5.2302 5.9566 4.1350 1.3583 1.2550 1.7975 1.0810 1.0433 1.0432 2.2385 4.9987 2.3690 10.5225 1.8656 8.2763 1.0330 1.0331 1.1024 1.1024 1.1024 1.1021 1.0444 1.1058 0.0100 0.0257 0.0125 0.0082 0.0160 0.0544 0.1169 0.1970 0.3738 0.1728 0.3820 0.3551 0.2982 0.7567 0.6965 0.7850 0.7436 1.1861 0.2012 0.2256 1.4820 2.7144 2.8758 1.9848 3.3534 3.4583 2.0182 4.4665 2.6270 1.7360 3.0469 1.7589 1.8536 1.6704 0.9778 0.9861 6.1583 5.2112 3.5569 3.0276 4.8610 6.2391 4.5312 1.6061 1.5057 2.2718 1.3863 1.3394 1.3417 2.9340 6.6824 3.2396 15.9162 2.8739 13.1679 5.5372 5.5440 6.2802 6.2841 6.4269 6.4330 7.7312 8.9243 2.9763 5.0304 2.2226 0.4996 3.0034 1.1766 1.5081 5.4616 1.7802 2.1136 6.2468 12.7095 1.3653 33.6156 1.2045 25.3072 0.9054 1.1106 151.2628 147.2711 3.1769 2.3599 7.6684 1.2898 17.5438 0.8759 3.1775 22.4978 17.8551 11.8600 14.7073 11.1455 61.6235 72.4208 0.2583 0.0170 106.7942 60.1887 7.8396 68.8065 1.8144 154.6687 49.6696 1.1311 146.1332 36.9100 16.0826 22.7435 15.1475 86.3049 775.9462 64.3801 578.9387 506.2062 45.4172 24.9920 20.2555 12.4897 16.6548 1.0464 0.3832 185.2540 59.1943 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.10 0.00 0.00 0.16 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 -0.24 0.00 0.00 0.06 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.23 0.00 0.00 -0.26 0.00 0.00 -0.07 0.00 0.00 0.34 -0.06 0.09 0.22 0.06 -0.09 0.22 0.13 -0.03 -0.34 -0.13 0.03 -0.34 0.00 0.00 -0.22 0.00 0.00 -0.28 0.00 0.00 -0.32 0.00 0.00 -0.26 0.00 0.00 0.36 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.36 0.00 0.00 -0.39 0.00 0.00 0.24 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 0.00 0.12 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.02 0.16 -0.09 -0.02 0.16 0.02 -0.12 -0.03 -0.02 0.12 -0.02 0.00 0.00 0.18 0.00 0.00 0.10 0.00 0.00 0.51 0.00 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.02 0.00 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