Gaussian 09 GINC-KIMIK2023 CBGUSER 000094473 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.12189999999993 0 1 AuxInfo=1/0/N:13,14,10,12,15,7,8,9,11,5,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,15.1/rA:23OO1NNN2N2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;;s1s7;s2s3s7;s7;s3s4s5;s8;s10;s12s13;s5s6;s10;s3;s12;s13;s14;s4;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14636.inp" -scrdir="/scratch/" chk=000094473.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000094473 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 12 12 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 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 0 0 2 2 2 2 0 0 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 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 10 10 12 12 13 13 14 15 8 23 9 9 11 17 6 11 21 11 15 15 8 9 10 12 13 16 14 18 14 19 20 22 1.363 0.9727 1.2406 1.401 1.4166 1.0167 1.3416 1.3356 1.0137 1.2833 1.3656 1.3347 1.3949 1.4563 1.3948 1.3949 1.3949 1.0862 1.3949 1.0867 1.395 1.0862 1.086 1.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 11 6 6 11 11 4 8 8 9 1 1 7 2 2 3 7 7 13 3 3 4 8 8 14 10 10 14 12 12 13 5 5 6 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 11 17 17 11 21 21 15 15 9 10 10 7 12 12 3 7 7 13 16 16 4 5 5 14 18 18 14 19 19 13 20 20 6 22 22 109.069 128.4295 118.6242 112.9043 109.4565 119.6419 130.9016 100.706 100.9332 120.8774 120.0067 119.1158 120.8677 119.134 119.9983 125.1902 118.9918 115.807 119.9997 122.5917 117.3673 119.8032 127.096 113.1008 119.9969 120.7975 119.2056 119.9935 120.0463 119.9579 120.0049 120.0039 119.9911 115.8035 123.1435 121.053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 23 23 11 11 17 17 9 9 17 17 11 21 6 6 21 21 15 15 11 11 4 4 9 9 10 10 8 8 10 10 8 8 9 9 1 1 7 7 7 7 16 16 8 8 18 18 10 10 19 19 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 8 8 9 9 9 9 11 11 11 11 6 6 11 11 11 11 11 11 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 12 2 7 2 7 4 5 4 5 15 15 3 5 3 5 3 4 6 22 5 22 1 12 1 12 2 3 2 3 13 16 13 16 14 18 14 18 14 19 14 19 13 20 13 20 12 20 12 20 -179.9817 -0.0393 -0.0069 -178.7775 -177.4665 3.7629 -179.9918 0.0291 -2.4126 177.6084 -0.0027 -179.9754 -179.9606 0.0212 0.0079 179.9898 179.9522 -0.028 0.0275 -179.9963 -0.0157 -179.9924 0.0329 -179.909 179.9469 0.0051 31.0563 -150.0924 -148.8585 29.9928 -0.0087 -177.6096 179.9068 2.3059 -179.9334 0.0093 0.0094 179.9522 -0.0021 -179.4554 177.7219 -1.7314 -0.0203 179.8648 -179.9639 -0.0789 0.0166 -179.8685 179.4704 -0.4147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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= 5108 LenP2D= 17489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.71D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00497 0.00880 0.01284 0.01661 0.01834 0.01931 0.02118 0.02154 0.02155 0.02157 0.02158 0.02164 0.02174 0.02198 0.02325 0.02404 0.03099 0.05041 0.05468 0.07584 0.13652 0.14952 0.15898 0.15996 0.16001 0.16029 0.16203 0.16228 0.20707 0.21775 0.22085 0.23717 0.24044 0.24837 0.25102 0.26708 0.28440 0.32090 0.32706 0.35196 0.35267 0.35301 0.35351 0.36109 0.37133 0.39418 0.42228 0.42420 0.44526 0.45166 0.45475 0.46485 0.46549 0.46573 0.48591 0.49371 0.52009 0.52911 0.54695 0.57286 0.62344 0.71684 0.88300 RFO step: Lambda=-1.69619538D-07. 1 2 0.00064747 0.00000037 0.00000242 0.00000241 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.63722 1.87047 2.39737 2.65182 2.63662 1.93231 2.64725 2.59898 1.93181 2.56579 2.63007 2.57688 2.69111 2.83369 2.68265 2.67672 2.66589 2.07193 2.66506 2.07411 2.67172 2.06741 2.06946 2.05252 1.94164 2.16323 2.10293 2.01576 1.92053 2.15640 2.20620 1.79121 1.77296 2.11729 2.06940 2.09503 2.05182 2.13232 2.09839 2.10939 2.17866 1.99456 2.11853 2.07863 2.08519 2.18667 2.16995 1.92656 2.09789 2.09040 2.09488 2.08289 2.09746 2.10276 2.09924 2.08590 2.09805 2.01352 2.15011 2.11956 -3.12287 0.05780 0.03223 -3.07486 -3.05285 0.12325 -0.01397 3.13058 3.07367 -0.06496 0.00130 -3.12939 -3.14020 -0.00122 -0.00989 3.12909 3.13955 0.00054 0.00034 3.14068 -0.00102 -3.14139 0.10276 -3.07712 -3.09685 0.00646 0.80552 -2.37216 -2.27722 0.82828 -0.00743 -3.10492 3.07691 -0.02057 3.10161 -0.03340 0.00011 -3.13490 0.00173 -3.12684 3.09906 -0.02952 -0.00596 3.13640 3.12903 -0.01179 0.00504 -3.13733 3.13358 -0.00879 0.00000 0.00000 0.00011 0.00002 -0.00004 -0.00002 -0.00017 0.00005 0.00000 0.00010 -0.00002 0.00008 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00010 0.00011 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00003 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00009 0.00003 0.00008 -0.00003 -0.00008 0.00005 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00005 0.00003 -0.00009 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00019 0.00014 0.00025 0.00025 0.00008 0.00008 -0.00109 -0.00115 -0.00092 -0.00099 0.00016 -0.00002 -0.00027 -0.00021 -0.00007 -0.00001 0.00021 0.00015 -0.00005 -0.00003 -0.00007 -0.00009 -0.00007 -0.00002 -0.00003 0.00002 0.00027 0.00027 0.00023 0.00023 -0.00001 -0.00003 0.00003 0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00004 0.00000 0.00014 0.00005 -0.00007 -0.00005 -0.00040 0.00009 0.00000 0.00019 -0.00008 0.00018 -0.00006 0.00005 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00005 -0.00016 0.00021 -0.00005 0.00000 0.00009 -0.00009 -0.00009 0.00011 -0.00001 0.00006 -0.00005 -0.00011 0.00011 0.00000 -0.00003 -0.00001 0.00004 -0.00003 -0.00012 0.00015 -0.00037 0.00035 0.00001 -0.00004 -0.00001 0.00005 -0.00002 0.00001 0.00001 0.00004 0.00001 -0.00004 -0.00003 0.00018 -0.00014 0.00055 0.00075 -0.00004 0.00018 0.00014 0.00036 -0.00047 0.00000 -0.00063 -0.00016 -0.00014 0.00041 0.00047 0.00006 -0.00009 -0.00051 -0.00036 0.00005 -0.00015 0.00013 0.00018 -0.00009 0.00025 0.00005 0.00012 -0.00008 0.00071 0.00048 0.00084 0.00061 0.00002 -0.00003 -0.00011 -0.00016 -0.00006 -0.00003 0.00015 0.00019 -0.00002 0.00009 0.00002 0.00013 -0.00016 0.00004 -0.00019 0.00001 0.00010 -0.00011 -0.00002 -0.00022 0.00005 0.00000 0.00011 0.00006 -0.00004 -0.00003 -0.00043 0.00012 0.00001 0.00020 -0.00008 0.00017 -0.00006 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00011 0.00013 -0.00001 0.00008 0.00007 -0.00016 -0.00004 0.00007 -0.00001 0.00005 -0.00005 -0.00011 0.00010 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00012 0.00015 -0.00031 0.00039 -0.00008 -0.00004 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00019 -0.00016 0.00074 0.00090 0.00021 0.00043 0.00021 0.00043 -0.00156 -0.00115 -0.00155 -0.00115 0.00002 0.00038 0.00021 -0.00015 -0.00016 -0.00052 -0.00015 0.00020 -0.00020 0.00010 0.00011 -0.00018 0.00018 0.00003 0.00009 -0.00006 0.00098 0.00075 0.00107 0.00084 0.00000 -0.00007 -0.00008 -0.00015 -0.00003 -0.00001 0.00013 0.00015 -0.00001 0.00008 0.00005 0.00014 -0.00014 0.00005 -0.00016 0.00002 0.00008 -0.00011 -0.00001 -0.00019 2.63726 1.87047 2.39748 2.65188 2.63658 1.93228 2.64682 2.59909 1.93182 2.56600 2.62999 2.57705 2.69104 2.83373 2.68262 2.67671 2.66590 2.07193 2.66508 2.07412 2.67171 2.06742 2.06945 2.05251 1.94167 2.16311 2.10306 2.01575 1.92061 2.15647 2.20604 1.79117 1.77302 2.11728 2.06946 2.09498 2.05171 2.13241 2.09839 2.10937 2.17867 1.99457 2.11850 2.07851 2.08534 2.18636 2.17034 1.92648 2.09784 2.09040 2.09492 2.08288 2.09746 2.10277 2.09927 2.08591 2.09801 2.01349 2.15030 2.11940 -3.12212 0.05870 0.03244 -3.07442 -3.05264 0.12368 -0.01553 3.12943 3.07212 -0.06610 0.00133 -3.12901 -3.14000 -0.00137 -0.01006 3.12857 3.13940 0.00074 0.00014 3.14078 -0.00091 -3.14156 0.10293 -3.07709 -3.09676 0.00640 0.80650 -2.37141 -2.27616 0.82912 -0.00743 -3.10499 3.07683 -0.02073 3.10158 -0.03341 0.00024 -3.13474 0.00172 -3.12677 3.09911 -0.02938 -0.00610 3.13645 3.12887 -0.01177 0.00512 -3.13743 3.13357 -0.00899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000030 0.003022 0.000647 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.079462e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 10 10 12 12 13 13 14 15 8 23 9 9 11 17 6 11 21 11 15 15 8 9 10 12 13 16 14 18 14 19 20 22 1.3956 0.9898 1.2686 1.4033 1.3952 1.0225 1.4009 1.3753 1.0223 1.3578 1.3918 1.3636 1.4241 1.4995 1.4196 1.4165 1.4107 1.0964 1.4103 1.0976 1.4138 1.094 1.0951 1.0861 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 9 9 11 6 6 11 11 4 8 8 9 1 1 7 2 2 3 7 7 13 3 3 4 8 8 14 10 10 14 12 12 13 5 5 6 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 11 17 17 11 21 21 15 15 9 10 10 7 12 12 3 7 7 13 16 16 4 5 5 14 18 18 14 19 19 13 20 20 6 22 22 111.248 123.9437 120.4891 115.4947 110.0383 123.5526 126.4058 102.6288 101.5828 121.3119 118.5681 120.0363 117.5606 122.1727 120.2287 120.8594 124.8282 114.2799 121.3831 119.0965 119.4727 125.2869 124.329 110.3839 120.2 119.7714 120.0276 119.3408 120.1757 120.4793 120.2774 119.5134 120.2092 115.3661 123.1922 121.4416 -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 = 0.0001|-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 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 23 23 11 11 17 17 9 9 17 17 11 21 6 6 21 21 15 15 11 11 4 4 9 9 10 10 8 8 10 10 8 8 9 9 1 1 7 7 7 7 16 16 8 8 18 18 10 10 19 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 8 8 9 9 9 9 11 11 11 11 6 6 11 11 11 11 11 11 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 12 2 7 2 7 4 5 4 5 15 15 3 5 3 5 3 4 6 22 5 22 1 12 1 12 2 3 2 3 13 16 13 16 14 18 14 18 14 19 14 19 13 20 13 20 12 20 12 -178.9271 3.3119 1.8468 -176.1763 -174.9155 7.0614 -0.8007 179.3691 176.1085 -3.7217 0.0747 -179.301 -179.9202 -0.0698 -0.5667 179.2837 179.8831 0.031 0.0193 179.9478 -0.0583 -179.9881 5.8875 -176.306 -177.4362 0.3704 46.1528 -135.9146 -130.4753 47.4572 -0.4258 -177.8988 176.2942 -1.1788 177.7091 -1.9137 0.0065 -179.6164 0.0993 -179.155 177.563 -1.6913 -0.3416 179.7026 179.2803 -0.6755 0.2889 -179.7557 179.5409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.12189999999993 AuxInfo=1/0/N:13,14,10,12,15,7,8,9,11,5,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,15.1/rA:23OO1NNN2N2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;;s1s7;s2s3s7;s7;s3s4s5;s8;s10;s12s13;s5s6;s10;s3;s12;s13;s14;s4;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.645577 0.000000 4.141056 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3.430148 5.783790 0.000000 4.374375 3.239350 1.022533 3.331031 2.609450 4.319824 2.588270 3.800546 2.114436 2.742749 2.054367 4.782656 3.995441 4.860988 3.907289 2.441016 0.000000 2.714418 5.183849 5.763837 7.612166 8.149034 8.984863 3.455415 2.180584 4.726314 3.913697 7.064073 1.097574 3.443185 2.177789 9.186324 5.009663 5.755358 0.000000 5.323955 5.710051 5.020624 7.288426 6.976987 8.470591 3.456137 3.929617 4.703991 2.176836 6.307542 3.442391 1.094028 2.182858 8.227707 2.500263 4.565716 4.349311 0.000000 4.627010 6.225401 6.172183 8.377433 8.450150 9.700976 3.937916 3.439182 5.435614 3.433713 7.561149 2.170212 2.180869 1.095109 9.657270 4.338820 5.873865 2.499039 2.519763 0.000000 4.841162 2.123892 2.805907 1.022272 3.227654 2.142537 4.294834 5.119908 2.810342 5.200278 2.146020 6.500910 6.563606 7.115457 3.130878 5.037303 3.797027 7.245911 7.336444 8.205496 0.000000 8.100478 5.795820 4.513811 3.189981 2.184459 2.141109 6.942209 8.080897 5.658254 7.294549 3.194244 9.323099 8.647453 9.571887 1.086144 6.673793 4.793146 10.213742 9.093423 10.617082 4.143959 0.000000 0.989811 3.867223 4.983867 6.250524 7.208235 7.577417 3.255329 1.982046 3.837215 4.423911 6.017558 2.524413 4.699872 3.925193 8.001702 5.385599 5.297771 2.350454 5.779572 4.638644 5.741237 9.043217 0.000000 1.6607789 0.2978203 0.2643594 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 5093 LenP2D= 17412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.28D-04 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 -715.974092892895 -715.390816708041 0.583276184854 -715.971536078779 -0.580719370739 -716.236118781475 -0.264582702696 -716.249876167883 -0.013757386407 -716.259926589867 -0.010050421985 -716.260622464742 -0.000695874875 -716.260918666984 -0.000296202242 -716.260976883093 -0.000058216109 -716.260987108321 -0.000010225229 -716.261000429522 -0.000013321200 -716.260999922841 0.000000506681 -716.261000738436 -0.000000815596 -716.261000756696 -0.000000018260 -716.261000771560 -0.000000014863 -716.261000773440 -0.000000001880 -716.261000773576 -0.000000000137 -716.261000773589 -0.000000000013 -716.261000773586 0.000000000003 -716.261000774 19 7.143586663011e+02 -3.518343949552e+03 1.165197134999e+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. -1.97060290e+00 -2.01509829e+00 -8.22181253e-01 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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.018097876 0.015083787 -0.002480470 0.020151003 0.023925153 0.008032040 0.021972128 -0.010501557 -0.004999975 -0.013162474 -0.050538147 -0.015914096 0.024451035 0.052902493 0.016601738 0.050040747 -0.006618413 -0.003304439 0.013672749 -0.017221439 -0.004546767 -0.011936391 0.002597461 0.000805206 0.003640370 0.009582943 0.004005080 -0.012516563 -0.012610477 0.000068557 -0.110387028 -0.019159766 -0.003002668 -0.012505903 -0.007757147 0.000037375 -0.000879553 -0.015637852 0.003729213 -0.009837148 -0.000847138 -0.001824176 0.041729522 0.029871721 0.008658159 0.006752444 -0.000775187 0.002388872 -0.007500729 -0.001551321 -0.002431512 -0.004785652 0.005858482 -0.001950966 -0.001333664 -0.005749920 0.001364493 -0.005897817 -0.001812939 -0.000499405 -0.000739800 -0.002803519 -0.000916072 0.003491388 0.002659264 0.000785481 -0.012516539 0.011103519 -0.004605670 0.110387028 0.020484769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -716.311568596926 -716.311610582940 -0.000041986014 -716.311609242970 0.000001339969 -716.311611162842 -0.000001919872 -716.311611205523 -0.000000042681 -716.311611238855 -0.000000033332 -716.311611240191 -0.000000001335 -716.311611240268 -0.000000000078 -716.311611240316 -0.000000000048 -716.311611240306 0.000000000011 -716.311611240 10 7.131129359344e+02 -3.493684654939e+03 1.153506285720e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813943 -18.762750 -14.074858 -14.069631 -14.031854 -14.003025 -10.033946 -10.014661 -9.999311 -9.947532 -9.944961 -9.938358 -9.936837 -9.934813 -9.927405 -1.000699 -0.996163 -0.973401 -0.887189 -0.823889 -0.804399 -0.759746 -0.718625 -0.698808 -0.631668 -0.595143 -0.583396 -0.576712 -0.556727 -0.521147 -0.510409 -0.490671 -0.451969 -0.448544 -0.434183 -0.425049 -0.415070 -0.393625 -0.387458 -0.382739 -0.369830 -0.359459 -0.342362 -0.323074 -0.315635 -0.296186 -0.275830 -0.263028 -0.256855 -0.233702 -0.226616 -0.222831 -0.215348 -0.090840 -0.057807 -0.041373 -0.015010 0.014744 0.018807 0.047901 0.069640 0.074980 0.092497 0.111666 0.119129 0.122315 0.124533 0.134176 0.148206 0.154971 0.174004 0.179477 0.195652 0.207170 0.213092 0.237389 0.240455 0.245871 0.250910 0.257735 0.270519 0.291278 0.298598 0.305898 0.314103 0.325734 0.330417 0.335747 0.345392 0.349477 0.358492 0.363087 0.370847 0.382210 0.382694 0.396518 0.406051 0.411872 0.424082 0.437785 0.447170 0.462969 0.465469 0.482780 0.489673 0.494767 0.497026 0.529742 0.559756 0.564861 0.582122 0.586995 0.593146 0.606909 0.615525 0.621211 0.651263 0.669456 0.682506 0.690178 0.712882 0.723491 0.749906 0.782816 0.795127 0.812632 0.844607 0.860449 0.887922 0.901743 0.903263 0.927814 0.951926 0.966812 0.984930 1.036154 1.051117 1.105581 1.111012 1.132385 1.138246 1.169326 1.180943 1.248170 1.265911 1.363994 1.393898 1.436365 1.442633 1.686872 1.706205 22.256423 22.413966 22.480171 22.488097 22.544622 22.556643 22.633927 22.653579 22.748326 31.390664 31.449034 31.470766 31.516897 41.497914 41.536739 29.116448 29.117076 22.044614 22.044217 22.049098 22.047172 15.957044 15.956048 15.956110 15.954379 15.952973 15.954928 15.956113 15.954626 15.955792 1.972881 2.493848 2.410113 2.198585 2.154861 1.570267 2.038262 1.716923 1.744547 1.834735 1.531326 1.600388 1.769015 1.629812 1.485405 1.717618 1.589016 1.614325 1.549411 1.385406 1.370597 1.340846 1.439004 1.531215 1.832550 1.638029 1.785681 1.449904 2.024035 1.502161 1.774664 2.021437 1.606501 1.356299 2.302334 2.001427 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80.074966 80.052809 80.068816 105.846379 105.844289 7.131129359344D+02 PT2928.900S 2017-06-20T13:58:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N N C C C C C C C C C H H H H H H H H -0.366425 -0.161836 -0.438419 -0.421865 -0.012512 -0.005524 0.154438 0.208622 0.164243 -0.355546 0.292597 -0.424136 -0.272742 -0.204005 -0.350488 0.230924 0.299557 0.227623 0.237152 0.238708 0.332483 0.270026 0.357128 0.00000 -14.00302 -10.03395 -10.01466 -9.99931 -9.94753 -9.94496 -9.93836 -9.93684 -9.93481 -9.92741 -1.00070 -0.99616 -0.97340 -0.88719 -0.82389 -0.80440 -0.75975 -0.71862 -0.69881 -0.63167 -0.59514 -0.58340 -0.57671 -0.55673 -0.52115 -0.51041 -0.49067 -0.45197 -0.44854 -0.43418 -0.42505 -0.41507 -0.39362 -0.38746 -0.38274 -0.36983 -0.35946 -0.34236 -0.32307 -0.31563 -0.29619 -0.27583 -0.26303 -0.25685 -0.23370 -0.22662 -0.22283 -0.21535 -0.09084 -0.05781 -0.04137 -0.01501 0.01474 0.01881 0.04790 0.06964 0.07498 0.09250 0.11167 0.11913 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13231 0.85942 0.95105 0.89713 1.16283 1.19260 1.09913 0.37294 0.40676 0.32683 1.13251 0.85919 0.97244 0.87125 1.29656 1.05510 1.02624 0.42749 0.22999 0.37842 1.15913 0.83115 0.82908 0.71191 0.95957 1.00506 1.16827 0.11207 0.15614 0.46349 1.15927 0.83102 0.84571 0.71486 0.92860 1.01828 1.13147 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0.14182 0.51156 0.22343 0.48257 0.15401 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 C C C C C C C C C H H H H H H H H -0.400991 -0.249198 -0.395872 -0.412308 -0.146750 -0.017670 0.164789 0.158795 0.172571 -0.354092 0.277743 -0.384873 -0.252026 -0.191203 -0.300465 0.256827 0.356126 0.225843 0.239016 0.236130 0.389182 0.265008 0.363416 0.00000 -2.51000071e+00 -6.87365991e-01 -1.75433631e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3798 -1.7471 -0.4459 6.6297 -78.9268 -89.8045 -81.6018 -1.3895 6.0101 -5.3458 4.5176 -6.3602 1.8426 -1.3895 6.0101 -5.3458 -128.3761 33.6254 11.4452 -20.0792 -5.7823 -17.4121 -25.3049 13.8626 7.9565 22.6554 -4052.6794 -574.2711 -334.9620 -223.5908 78.3849 -25.6088 103.8728 19.7422 84.2883 -837.4671 -734.5178 -130.2954 -40.3825 -9.1119 -39.2724 0 -716.3116112 4.048E-9 4.572E-5 3.3587023,-4.7286192,1.3699169,-1.0330451,4.4683309,-3.9744554 C01 [X(C9H8N4O2)] -2.5100007 -0.687366 -0.1754336 @ 0.000018490 -0.000012090 -0.000005769 0.000044092 0.000102563 0.000016086 0.000002813 0.000023593 0.000005539 0.000165012 0.000039514 0.000003778 0.000113133 -0.000050023 -0.000032524 -0.000176422 0.000089405 -0.000021485 -0.000026026 -0.000002228 -0.000016304 -0.000014767 0.000003294 0.000015174 -0.000027539 -0.000072439 -0.000007972 -0.000011426 0.000000867 0.000007933 -0.000122656 -0.000074100 0.000037056 -0.000000655 -0.000003893 0.000001603 -0.000007052 -0.000004451 -0.000009084 0.000007496 0.000011789 0.000014442 -0.000020246 -0.000102319 0.000041544 0.000016636 0.000005329 -0.000007355 0.000023796 0.000017896 -0.000008560 0.000003035 0.000004407 -0.000004052 -0.000000761 0.000004208 0.000004506 0.000002626 -0.000000953 0.000000500 0.000004504 -0.000005664 -0.000029708 0.000006426 0.000014948 -0.000011357 -0.000000510 0.000010346 0.000006007 196.12189999999993 AuxInfo=1/0/N:13,14,10,12,15,7,8,9,11,5,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,15.1/rA:23OO1NNN2N2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;;s1s7;s2s3s7;s7;s3s4s5;s8;s10;s12s13;s5s6;s10;s3;s12;s13;s14;s4;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000094473 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.12189999999993 0 1 AuxInfo=1/0/N:13,14,10,12,15,7,8,9,11,5,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,15.1/rA:23OO1NNN2N2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;;s1s7;s2s3s7;s7;s3s4s5;s8;s10;s12s13;s5s6;s10;s3;s12;s13;s14;s4;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5445.inp" -scrdir="/scratch/" chk=000094473-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 000094473 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 12 12 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 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 0 0 2 2 2 2 0 0 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| 0.000182 0.000052 0.023557 0.007151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.444692e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 910.7538353430 166 392 166 53 53 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 0 196.12189999999993 AuxInfo=1/0/N:13,14,10,12,15,7,8,9,11,5,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,15.1/rA:23OO1NNN2N2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;;s1s7;s2s3s7;s7;s3s4s5;s8;s10;s12s13;s5s6;s10;s3;s12;s13;s14;s4;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.944461 0.000000 4.007810 2.324849 0.000000 5.308170 2.708748 2.460725 0.000000 6.247979 4.191745 2.434516 2.244068 0.000000 6.651298 4.093230 3.620683 1.400863 2.328644 0.000000 2.411351 2.455792 2.438911 4.455159 4.866934 5.803674 0.000000 1.395554 3.097659 3.644956 5.441951 6.051063 6.816781 1.424072 0.000000 2.852345 1.268632 1.403282 2.973613 3.727328 4.344237 1.499523 2.548745 0.000000 3.704307 3.587256 2.964593 5.193965 5.165064 6.443244 1.419596 2.444731 2.528809 0.000000 5.042347 2.834133 1.395237 1.375318 1.357760 2.274694 3.768214 4.910312 2.470303 4.296575 0.000000 2.461518 4.454326 4.825901 6.794778 7.224718 8.163556 2.462807 1.416462 3.843734 2.816153 6.164715 0.000000 4.230038 4.809493 4.335915 6.596533 6.498925 7.852069 2.468038 2.835633 3.833271 1.410728 5.687087 2.449154 0.000000 3.740227 5.153336 5.101547 7.284523 7.415178 8.612601 2.842840 2.450502 4.340749 2.437959 6.487500 1.410288 1.413812 0.000000 7.051266 4.711031 3.506945 2.142192 1.391772 1.363625 5.912934 7.038211 4.592740 6.341639 2.146355 8.302248 7.718103 8.596738 0.000000 4.582965 3.792940 2.739407 4.880248 4.601914 6.005961 2.175120 3.437094 2.724755 1.096417 3.901361 3.912090 2.171245 3.430148 5.783790 0.000000 4.374374 3.239350 1.022533 3.331031 2.609450 4.319824 2.588269 3.800546 2.114436 2.742749 2.054367 4.782656 3.995441 4.860988 3.907289 2.441016 0.000000 2.714418 5.183849 5.763838 7.612167 8.149034 8.984864 3.455416 2.180584 4.726315 3.913698 7.064073 1.097574 3.443186 2.177789 9.186324 5.009663 5.755358 0.000000 5.323955 5.710051 5.020624 7.288425 6.976987 8.470591 3.456138 3.929617 4.703991 2.176836 6.307542 3.442392 1.094028 2.182859 8.227707 2.500262 4.565716 4.349311 0.000000 4.627009 6.225400 6.172183 8.377433 8.450149 9.700976 3.937916 3.439181 5.435614 3.433713 7.561149 2.170211 2.180868 1.095108 9.657269 4.338819 5.873865 2.499039 2.519763 0.000000 4.841162 2.123892 2.805906 1.022272 3.227654 2.142538 4.294833 5.119907 2.810341 5.200278 2.146020 6.500909 6.563605 7.115457 3.130878 5.037303 3.797027 7.245911 7.336443 8.205496 0.000000 8.100479 5.795821 4.513810 3.189981 2.184459 2.141108 6.942208 8.080897 5.658254 7.294550 3.194244 9.323100 8.647454 9.571887 1.086145 6.673793 4.793146 10.213743 9.093423 10.617082 4.143960 0.000000 0.989811 3.867223 4.983867 6.250524 7.208235 7.577417 3.255329 1.982045 3.837215 4.423911 6.017558 2.524413 4.699872 3.925192 8.001702 5.385599 5.297770 2.350454 5.779572 4.638643 5.741237 9.043217 0.000000 C9H8N4O2 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 0 196.12189999999993 AuxInfo=1/0/N:13,14,10,12,15,7,8,9,11,5,6,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,15.1/rA:23OO1NNN2N2C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;;s1s7;s2s3s7;s7;s3s4s5;s8;s10;s12s13;s5s6;s10;s3;s12;s13;s14;s4;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6607790 0.2978203 0.2643594 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= 5093 LenP2D= 17412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.28D-04 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 -716.067657182666 -715.932062224809 0.135594957857 -716.235260358763 -0.303198133954 -716.271246532791 -0.035986174028 -716.305327308452 -0.034080775661 -716.311025179062 -0.005697870610 -716.311547329691 -0.000522150629 -716.311599563476 -0.000052233785 -716.311613676106 -0.000014112630 -716.311634122846 -0.000020446740 -716.311633769563 0.000000353283 -716.311634413210 -0.000000643648 -716.311634432820 -0.000000019610 -716.311634481311 -0.000000048492 -716.311634483531 -0.000000002220 -716.311634483621 -0.000000000090 -716.311634483623 -0.000000000001 -716.311634483630 -0.000000000007 -716.311634484 18 7.131128130527e+02 -3.493684319574e+03 1.153506036695e+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=98406273. 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= 8.32D-15 1.39D-09 XBig12= 4.14D+02 1.25D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.32D-15 1.39D-09 XBig12= 9.88D+01 1.86D+00. 69 vectors produced by pass 2 Test12= 8.32D-15 1.39D-09 XBig12= 5.62D-01 1.05D-01. 69 vectors produced by pass 3 Test12= 8.32D-15 1.39D-09 XBig12= 5.34D-04 2.11D-03. 60 vectors produced by pass 4 Test12= 8.32D-15 1.39D-09 XBig12= 1.33D-07 3.32D-05. 12 vectors produced by pass 5 Test12= 8.32D-15 1.39D-09 XBig12= 1.18D-11 4.19D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.39D-09 XBig12= 1.74D-15 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 350 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.450 1.212 126.721 1.575 1.178 66.585 348.899 7.799 292.494 7.624 18.191 120.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT985.900S 2017-06-21T07:29:33.000+02:00 -18.81394 -18.76275 -14.07486 -14.06964 -14.03186 -14.00303 -10.03395 -10.01466 -9.99932 -9.94753 -9.94497 -9.93837 -9.93684 -9.93482 -9.92741 -1.00070 -0.99616 -0.97340 -0.88719 -0.82389 -0.80441 -0.75975 -0.71863 -0.69881 -0.63167 -0.59514 -0.58340 -0.57671 -0.55673 -0.52115 -0.51041 -0.49068 -0.45197 -0.44855 -0.43419 -0.42505 -0.41507 -0.39363 -0.38746 -0.38274 -0.36983 -0.35946 -0.34236 -0.32307 -0.31564 -0.29619 -0.27583 -0.26303 -0.25686 -0.23371 -0.22662 -0.22283 -0.21535 -0.09085 -0.05781 -0.04137 -0.01501 0.01474 0.01880 0.04790 0.06962 0.07498 0.09250 0.11166 0.11913 0.12231 0.12452 0.13417 0.14820 0.15497 0.17400 0.17948 0.19564 0.20714 0.21306 0.23737 0.24044 0.24586 0.25090 0.25768 0.27049 0.29125 0.29858 0.30590 0.31408 0.32572 0.33042 0.33575 0.34540 0.34947 0.35848 0.36308 0.37085 0.38218 0.38265 0.39652 0.40605 0.41183 0.42407 0.43779 0.44717 0.46297 0.46547 0.48279 0.48966 0.49476 0.49702 0.52975 0.55976 0.56485 0.58213 0.58699 0.59314 0.60692 0.61553 0.62124 0.65127 0.66945 0.68251 0.69018 0.71288 0.72347 0.74992 0.78280 0.79515 0.81262 0.84460 0.86044 0.88792 0.90175 0.90326 0.92780 0.95193 0.96680 0.98491 1.03615 1.05109 1.10556 1.11102 1.13239 1.13824 1.16933 1.18093 1.24816 1.26590 1.36399 1.39385 1.43636 1.44263 1.68685 1.70620 22.25642 22.41397 22.48017 22.48809 22.54462 22.55664 22.63392 22.65357 22.74832 31.39066 31.44903 31.47076 31.51689 41.49792 41.53674 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 C C C C C C C C C H H H H H H H H -0.400980 -0.249199 -0.395925 -0.412270 -0.146701 -0.017674 0.164657 0.158861 0.172636 -0.354130 0.277682 -0.384863 -0.251977 -0.191197 -0.300466 0.256849 0.356146 0.225850 0.238999 0.236138 0.389151 0.265003 0.363408 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 C C C C C C C C C -0.037572 -0.249199 -0.039779 -0.023119 -0.146701 -0.017674 0.164657 0.158861 0.172636 -0.097280 0.277682 -0.159012 -0.012979 0.044941 -0.035463 0.00000 -2.52927058e+00 -4.36632115e-01 -4.63956896e-01 2.09450135e+02 1.21215326e+00 1.26720684e+02 1.57511526e+00 1.17824290e+00 6.65848893e+01 -10.2438 -0.0006 -0.0005 -0.0003 1.7269 3.7196 38.9923 54.5371 76.3623 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 38.8929 54.5296 76.3560 119.9843 153.0124 202.6091 204.9712 258.9713 336.4084 352.6691 357.7200 388.0880 435.0358 474.6299 524.8153 559.4704 633.5766 641.9048 658.4163 689.9804 715.5974 727.8091 757.5941 767.4508 805.5336 814.4449 847.0294 853.3837 868.0839 922.4452 945.6879 980.9016 999.9039 1031.5603 1041.3918 1063.1972 1107.8589 1156.5016 1172.7436 1176.7918 1221.1590 1231.7106 1245.3549 1255.9805 1293.8991 1324.7045 1390.1250 1393.2936 1429.7493 1474.0993 1493.9798 1569.1847 1582.2644 1607.1106 1612.4152 3119.9618 3131.3665 3150.4494 3173.5256 3259.9144 3547.2740 3558.3503 3576.8781 6.2334 6.9732 5.5380 6.6566 6.2306 7.1398 6.3494 5.5585 6.1639 1.2404 5.2720 5.0983 4.4611 3.9365 4.7219 5.4675 2.4935 5.7225 1.5552 5.5450 6.5501 5.2799 1.8116 2.4784 1.1486 5.6830 1.2979 1.4958 7.4761 7.7053 1.3767 1.3312 3.6820 4.0667 2.4821 3.0390 2.0339 1.2465 2.2684 1.0582 3.5114 3.0047 1.5593 2.6423 1.4447 5.7902 5.3216 3.4866 2.3290 2.4816 2.6443 5.8444 6.6857 6.9123 6.8327 1.0889 1.0892 1.0926 1.1002 1.0990 1.0779 1.0845 1.0662 0.0056 0.0122 0.0190 0.0565 0.0859 0.1727 0.1572 0.2196 0.4110 0.0909 0.3975 0.4524 0.4974 0.5225 0.7663 1.0083 0.5897 1.3892 0.3972 1.5554 1.9762 1.6478 0.6126 0.8600 0.4391 2.2210 0.5486 0.6418 3.3193 3.8630 0.7254 0.7547 2.1690 2.5496 1.5860 2.0240 1.4708 0.9823 1.8381 0.8634 3.0851 2.6858 1.4249 2.4558 1.4250 5.9866 6.0590 3.9878 2.8051 3.1772 3.4774 8.4789 9.8617 10.5188 10.4665 6.2449 6.2923 6.3891 6.5283 6.8814 7.9910 8.0904 8.0370 0.9885 0.2807 0.8620 6.2146 2.5628 5.8794 2.5752 6.3528 5.5209 119.6933 13.9883 5.8780 13.8958 7.2932 7.1647 1.9157 42.7783 23.4529 46.0473 4.5921 22.8736 6.0371 66.5521 20.2938 100.9481 23.1755 57.8548 1.4471 20.7878 20.5403 3.0613 0.1567 30.0103 56.6379 1.4248 54.9353 110.6921 36.6160 16.3889 4.2378 15.7568 111.6396 25.5115 28.0694 49.4562 87.0270 33.6695 42.9921 32.1818 72.9977 58.6902 481.9644 53.8917 31.1497 111.6648 11.7027 2.8079 13.8519 16.6175 2.5815 38.7293 108.6735 43.4291 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.16 0.09 0.19 0.01 0.14 -0.26 0.01 0.01 -0.04 0.01 0.04 -0.09 0.01 -0.13 0.18 0.01 -0.03 0.02 0.01 0.04 -0.08 -0.06 0.03 0.09 0.01 0.07 -0.14 0.08 0.00 -0.17 0.01 -0.02 0.01 -0.05 -0.02 0.16 0.09 -0.06 -0.11 0.03 -0.06 0.05 0.01 -0.13 0.18 0.12 0.00 -0.28 0.02 -0.05 0.03 -0.10 -0.02 0.29 0.16 -0.09 -0.18 0.04 -0.10 0.10 0.01 0.11 -0.21 0.01 -0.20 0.30 -0.21 0.06 0.29 -0.07 -0.03 -0.16 -0.01 -0.01 -0.01 0.01 0.14 -0.25 0.00 -0.11 0.17 0.01 0.12 -0.18 0.00 -0.18 0.31 0.01 0.02 -0.10 -0.04 -0.01 -0.05 0.00 0.06 -0.14 0.06 0.03 -0.01 0.01 0.06 -0.11 -0.04 -0.03 0.11 0.06 0.01 0.14 0.01 -0.02 0.21 0.01 -0.04 0.08 0.11 0.06 -0.07 0.01 0.21 -0.36 -0.08 -0.05 0.15 0.10 0.02 0.21 0.01 -0.03 0.34 0.00 -0.17 0.26 0.02 -0.04 0.11 -0.10 -0.03 -0.07 0.13 -0.04 -0.03 -0.03 -0.14 -0.08 0.05 -0.13 -0.05 -0.07 0.04 -0.02 0.13 0.02 0.06 -0.06 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