Gaussian 09 GINC-KIMIK2020 CBGUSER 000261884 EM64L-G09RevD.01 8-Mar-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 130.08370000000002 0 1 AuxInfo=1/0/N:9,7,8,5,6,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1/rA:19O1NNNC3C3C3C3CC3HHHHHHHHH/rB:;;s3;s2;s5;s6;s2s7;s5;s1s3s6;s7;s2;s8;s9;s9;s9;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14898.inp" -scrdir="/scratch/" chk=000261884.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 000261884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 5 8 12 4 10 17 18 19 6 9 7 10 8 11 13 14 15 16 1.217 1.3951 1.4122 1.0022 1.4168 1.4144 1.0184 1.0241 1.0241 1.4075 1.4727 1.4337 1.4724 1.386 1.0714 1.0728 1.0937 1.108 1.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 10 3 3 18 2 2 6 5 5 7 6 6 8 2 2 7 5 5 5 14 14 15 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 8 12 12 10 17 17 18 19 19 6 9 9 7 10 10 8 11 11 7 13 13 14 15 16 15 16 16 3 6 6 108.9777 126.0663 124.956 118.5471 119.5202 121.9324 109.8559 109.8744 108.0603 107.6711 123.2139 129.1149 107.4741 122.6987 129.8272 108.0174 125.8394 126.1431 107.8596 122.1157 130.0246 114.8786 110.3661 110.3648 108.3722 108.3785 103.88 122.8053 123.4795 113.7151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 12 5 5 12 12 10 10 17 17 4 4 17 17 2 2 9 9 2 2 2 6 6 6 5 5 10 10 5 5 7 7 6 6 11 11 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 4 4 4 4 10 10 10 10 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 6 9 6 9 7 13 7 13 18 19 18 19 1 6 1 6 7 10 7 10 14 15 16 14 15 16 8 11 8 11 1 3 1 3 2 13 2 13 -0.0244 179.9477 -179.9899 -0.0177 0.0277 -179.9818 179.9936 -0.0159 120.6458 -120.6015 -59.5486 59.2041 -0.1862 179.8817 -179.9868 0.081 0.012 179.9825 -179.958 0.0125 0.536 123.4066 -122.3419 -179.4982 -56.6276 57.6239 0.005 179.961 -179.9627 -0.0067 -0.5438 179.3878 179.4196 -0.6488 -0.0198 179.9907 -179.9757 0.0348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2948 LenP2D= 10642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.21D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01075 0.01126 0.01128 0.01292 0.01501 0.01524 0.01566 0.01642 0.01818 0.01931 0.02036 0.03285 0.04530 0.04996 0.07345 0.07505 0.13667 0.15255 0.15995 0.16004 0.16013 0.16028 0.16057 0.16161 0.18524 0.21597 0.23359 0.24561 0.25007 0.25029 0.25283 0.26527 0.32722 0.32814 0.34157 0.34970 0.35727 0.36943 0.37205 0.37424 0.40593 0.41659 0.43486 0.43678 0.44657 0.44924 0.46093 0.47163 0.47872 0.50291 0.96564 RFO step: Lambda=-1.93247939D-07. 1 2 0.00088561 0.00000046 0.00000179 0.00000176 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.41393 2.62940 2.64740 1.92544 2.68394 2.64188 1.92568 1.94826 1.94824 2.67124 2.83790 2.74138 2.79282 2.63353 2.05947 2.05491 2.09029 2.08524 2.08555 1.93465 2.16273 2.18581 2.13739 2.01400 2.13179 1.91929 1.91932 1.91024 1.86183 2.13091 2.29045 1.87702 2.15020 2.25597 1.87864 2.22970 2.17484 1.87265 2.12658 2.28396 1.94273 1.93485 1.93552 1.90175 1.90099 1.84503 2.09831 2.16173 2.02314 -0.00037 3.14102 3.14102 -0.00078 -0.00040 3.14133 3.14140 -0.00006 1.04931 -1.05543 -2.09003 2.08841 0.00203 -3.14011 3.14121 -0.00093 0.00096 -3.14092 -3.14040 0.00090 0.00845 2.12833 -2.11091 -3.13341 -1.01353 1.03041 -0.00122 -3.14150 3.14069 0.00041 0.00356 -3.13747 -3.13840 0.00376 0.00099 -3.14076 3.14132 -0.00042 0.00004 0.00001 0.00002 -0.00004 0.00003 0.00002 0.00000 0.00007 0.00007 -0.00008 0.00000 -0.00001 -0.00009 -0.00005 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00005 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00005 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00002 0.00003 0.00000 -0.00001 -0.00004 0.00002 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 -0.00009 0.00007 -0.00002 -0.00005 0.00056 0.00016 0.00011 0.00009 0.00008 -0.00007 -0.00006 0.00006 0.00001 -0.00007 -0.00004 0.00001 -0.00004 0.00004 0.00004 0.00014 -0.00009 -0.00006 0.00006 -0.00019 0.00013 0.00009 0.00004 -0.00010 -0.00011 0.00009 0.00002 0.00001 -0.00002 0.00001 0.00009 -0.00006 -0.00003 -0.00014 0.00019 -0.00005 0.00013 0.00007 0.00005 -0.00003 -0.00005 -0.00019 0.00013 -0.00005 -0.00009 0.00020 0.00004 0.00011 -0.00004 0.00013 -0.00008 0.00022 0.00000 -0.00014 -0.00012 0.00010 0.00012 -0.00021 0.00003 -0.00046 -0.00023 -0.00043 -0.00014 -0.00026 0.00003 0.00011 0.00021 0.00004 -0.00008 0.00001 -0.00015 0.00052 0.00027 0.00020 -0.00004 0.00021 -0.00003 0.00057 0.00032 -0.00039 -0.00015 -0.00016 0.00009 0.00008 -0.00003 0.00008 -0.00003 -0.00057 -0.00010 -0.00013 0.00003 0.00003 -0.00007 0.00003 -0.00011 -0.00021 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00004 -0.00006 0.00010 -0.00003 -0.00016 0.00037 -0.00021 -0.00002 0.00003 0.00024 0.00003 0.00005 -0.00008 0.00004 0.00002 -0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00010 0.00010 -0.00006 -0.00004 -0.00013 0.00001 0.00004 0.00019 -0.00013 -0.00009 0.00023 0.00107 0.00043 0.00078 0.00014 -0.00003 -0.00033 0.00026 -0.00004 0.00069 0.00039 -0.00008 -0.00038 -0.00025 -0.00028 0.00057 0.00054 -0.00166 -0.00087 -0.00093 -0.00015 0.00031 0.00026 0.00039 -0.00051 -0.00056 -0.00043 0.00167 0.00072 0.00082 -0.00012 -0.00128 -0.00125 -0.00032 -0.00029 -0.00101 -0.00066 -0.00010 0.00025 -0.00001 0.00004 0.00006 -0.00009 -0.00001 0.00006 -0.00002 0.00012 0.00011 -0.00015 -0.00003 -0.00005 -0.00020 -0.00009 -0.00007 -0.00003 -0.00006 0.00002 0.00000 0.00009 0.00001 -0.00010 -0.00010 0.00017 -0.00008 0.00007 0.00007 0.00015 -0.00008 0.00014 -0.00006 0.00005 -0.00001 -0.00004 0.00009 -0.00004 -0.00005 -0.00014 0.00009 0.00005 0.00007 0.00003 -0.00008 -0.00002 0.00000 0.00000 0.00000 -0.00014 0.00014 0.00127 0.00047 0.00090 0.00010 0.00010 -0.00042 0.00048 -0.00004 0.00055 0.00027 0.00002 -0.00026 -0.00046 -0.00025 0.00011 0.00031 -0.00209 -0.00102 -0.00119 -0.00012 0.00042 0.00047 0.00043 -0.00059 -0.00054 -0.00058 0.00219 0.00099 0.00103 -0.00016 -0.00106 -0.00128 0.00025 0.00004 -0.00140 -0.00081 -0.00025 0.00033 2.41392 2.62944 2.64746 1.92536 2.68393 2.64195 1.92566 1.94838 1.94836 2.67109 2.83787 2.74132 2.79262 2.63344 2.05940 2.05487 2.09023 2.08526 2.08555 1.93473 2.16274 2.18571 2.13729 2.01418 2.13172 1.91935 1.91940 1.91039 1.86174 2.13105 2.29039 1.87706 2.15019 2.25593 1.87873 2.22967 2.17479 1.87251 2.12667 2.28401 1.94281 1.93487 1.93545 1.90174 1.90098 1.84503 2.09831 2.16160 2.02328 0.00090 3.14149 -3.14127 -0.00068 -0.00030 3.14091 -3.14131 -0.00010 1.04986 -1.05516 -2.09001 2.08815 0.00157 -3.14037 3.14132 -0.00061 -0.00113 3.14124 -3.14159 0.00078 0.00888 2.12879 -2.11048 -3.13399 -1.01408 1.02984 0.00096 -3.14051 -3.14147 0.00024 0.00249 -3.13875 -3.13814 0.00380 -0.00041 -3.14157 3.14107 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000028 0.003496 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.256009e-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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 5 8 12 4 10 17 18 19 6 9 7 10 8 11 13 14 15 16 1.2774 1.3914 1.4009 1.0189 1.4203 1.398 1.019 1.031 1.031 1.4136 1.5017 1.4507 1.4779 1.3936 1.0898 1.0874 1.1061 1.1035 1.1036 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 4 4 10 3 3 18 2 2 6 5 5 7 6 6 8 2 2 7 5 5 5 14 14 15 1 1 3 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 8 12 12 10 17 17 18 19 19 6 9 9 7 10 10 8 11 11 7 13 13 14 15 16 15 16 16 3 6 6 110.8472 123.9153 125.2375 122.4634 115.3938 122.1427 109.9671 109.9692 109.4487 106.6748 122.0921 131.2331 107.5451 123.1971 129.2578 107.6381 127.7526 124.6093 107.2948 121.844 130.8612 111.3105 110.8585 110.8973 108.9625 108.9186 105.7126 120.2242 123.8582 115.9175 -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 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 8 8 12 12 5 5 12 12 10 10 17 17 4 4 17 17 2 2 9 9 2 2 2 6 6 6 5 5 10 10 5 5 7 7 6 6 11 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 5 5 5 5 8 8 8 8 4 4 4 4 10 10 10 10 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 6 9 6 9 7 13 7 13 18 19 18 19 1 6 1 6 7 10 7 10 14 15 16 14 15 16 8 11 8 11 1 3 1 3 2 13 2 -0.021 179.9671 -180.0327 -0.0446 -0.0231 179.9847 -180.0111 -0.0033 60.121 -60.472 -119.7498 119.6573 0.1161 -179.9151 179.9783 -0.053 0.0551 180.0383 -179.9315 0.0517 0.4843 121.9441 -120.9464 -179.5309 -58.0711 59.0384 -0.07 -179.9948 -180.0519 0.0233 0.2038 -179.7637 -179.8169 0.2157 0.0566 -179.9522 179.9844 -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|-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 0 130.08370000000002 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-0.00006 -0.00003 -0.00008 -0.00002 0.01844 -0.00496 0.07362 0.08167 -0.07989 -0.00397 -0.02701 0.05810 -0.00488 -0.00181 -0.10086 -0.01783 -0.21978 -0.05275 0.03130 -0.00250 -0.00291 0.00452 -0.01908 0.06923 -0.02383 0.00173 -0.00469 0.09827 -0.05429 0.01021 0.01764 0.03875 -0.00671 -0.01430 -0.07917 0.04025 0.03177 0.00529 0.01313 0.08974 0.01480 0.00447 -0.03533 0.00123 0.00214 -0.04674 0.01549 0.02520 0.01555 0.00343 -0.02877 -0.02035 0.02180 -0.01524 -0.04662 0.01694 0.01837 -0.00324 -0.04787 0.03088 0.01079 -0.07704 -0.03049 -0.01331 0.04770 -0.09324 -0.11728 -0.02782 0.07389 0.13037 -0.16163 -0.12387 -0.09893 -0.03924 0.17290 0.09321 0.00747 -0.08649 -0.02024 -0.02370 -0.02385 0.03572 -0.02408 -0.25389 -0.43852 -0.96700 0.32319 0.49506 0.07454 -0.06414 -0.03092 0.01648 0.03372 0.06445 0.06740 0.04441 -0.26394 0.40504 0.00986 0.45418 -0.18962 -0.02086 0.00459 0.00161 -0.00391 -0.00324 -0.00164 0.00215 -0.00473 0.00575 0.00991 -0.00011 0.00008 0.00004 0.00010 0.00186 -0.00037 0.00027 0.00036 0.00045 0.00060 0.00011 -0.00120 -0.00204 -0.00535 0.01327 -0.01502 -0.00085 -0.00825 0.02398 -0.00052 -0.00269 -0.06334 -0.01100 -0.15680 -0.04456 0.02684 -0.00485 0.00330 0.00755 -0.01706 0.06739 -0.02461 0.00525 0.00706 0.11320 -0.03736 0.02275 0.02831 0.10736 -0.00677 -0.07425 -0.88103 0.44619 0.20915 0.11386 0.14570 1.54767 0.22725 0.20230 -0.51142 -0.03152 0.06070 -0.47574 -0.03235 0.14761 0.03058 -0.02599 -0.06407 -0.04864 0.20045 -0.15308 -0.09132 0.06581 -0.10192 0.06881 -0.09989 0.06566 0.06787 -0.18970 0.00973 -0.08337 0.18365 -0.34556 -0.40943 0.12777 0.01455 0.60027 -0.27597 -0.28517 0.00648 0.29623 0.96939 0.18767 0.07244 -0.50291 -0.05542 0.07247 -0.04580 -0.11376 0.13699 0.40585 0.91864 1.56220 -0.47174 -0.63610 -0.07213 0.42326 0.26853 -0.05529 0.20910 -0.13333 0.13172 0.12165 0.08103 -0.03641 0.00039 -0.03099 0.02566 -0.13067 -0.02234 -0.01548 0.01917 0.02303 -0.00477 -0.01410 -0.08223 0.02571 0.02362 -0.01028 0.00001 -0.00001 -0.00015 0.00002 0.00003 -0.00009 -0.00006 -0.00003 -0.00008 -0.00002 0.01846 -0.00497 0.07363 0.08167 -0.07989 -0.00397 -0.02702 0.05814 -0.00473 -0.00215 -0.10196 -0.01767 0.21920 -0.05382 -0.03038 -0.00406 -0.00356 0.00724 -0.01231 -0.07022 0.02373 0.00096 0.00427 -0.10099 -0.04909 0.01148 -0.01696 -0.03901 0.00667 -0.01399 -0.07906 0.04005 -0.03218 0.00464 0.01095 -0.08690 0.02702 0.00556 -0.03570 0.00090 0.00964 -0.04576 0.01524 0.02553 -0.01561 0.00342 -0.02890 0.01951 0.02174 -0.01603 0.04656 0.01644 0.01804 -0.00127 0.04845 0.03189 0.01047 0.07600 -0.02923 -0.01551 0.04982 -0.13522 0.06516 -0.02982 -0.07169 0.13225 0.12987 -0.15538 -0.10591 -0.03020 -0.16890 0.09620 0.00779 -0.08438 -0.01879 0.02218 -0.02750 0.03829 -0.02034 -0.24688 -0.46562 0.95452 0.34083 0.48730 0.07240 -0.06168 -0.03413 -0.01888 0.03257 0.06453 0.06729 0.04645 -0.26304 0.40478 0.00977 0.45369 -0.19032 -0.02082 0.00459 0.00158 -0.00388 -0.00327 -0.00157 0.00216 -0.00471 0.00573 0.00991 -0.00010 0.00008 0.00004 0.00010 0.00186 -0.00037 0.00028 0.00036 0.00044 0.00060 0.00011 -0.00112 -0.00202 -0.00534 0.01327 -0.01498 -0.00087 -0.00824 0.02401 -0.00031 -0.00294 -0.06418 -0.01085 0.15650 -0.04539 -0.02593 -0.00625 0.00286 0.01008 -0.01049 -0.06818 0.02448 0.00427 -0.00737 -0.11530 -0.03152 0.02470 -0.02651 -0.10858 0.00669 -0.07184 -0.88210 0.44432 -0.21807 0.10915 0.11151 -1.49775 0.44118 0.22208 -0.52165 -0.03759 0.05835 -0.47363 -0.03542 0.14673 -0.02895 -0.02378 -0.06343 0.04108 0.20061 -0.15333 0.09244 0.06411 -0.10199 0.07320 0.09555 0.06813 0.06778 0.18485 0.01177 -0.08963 0.18948 -0.48886 0.21369 0.13440 -0.02420 0.60514 0.21472 -0.34166 -0.01407 0.35381 -0.93636 0.20676 0.08009 -0.51173 -0.05277 -0.07748 -0.03771 -0.11736 0.12995 0.39403 0.96182 -1.53416 -0.50211 -0.62036 -0.06503 0.42126 0.26858 0.05505 0.20735 -0.13911 0.13450 0.12535 0.07824 -0.03515 -0.00080 -0.03370 0.03168 -0.13028 -0.02231 -0.01527 0.01974 0.02294 -0.00424 -0.01407 -0.08228 0.02568 0.02328 -0.01027 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13242 0.85926 0.97033 0.83478 1.31321 1.07362 1.03060 0.42417 0.20923 0.37278 1.15918 0.83114 0.83481 0.71650 1.00050 0.98594 1.12631 0.15419 0.13409 0.46243 1.15917 0.83121 0.82274 0.71295 0.87513 0.97242 1.23927 0.10471 0.19982 0.53539 1.15947 0.83095 0.85766 0.78231 0.81060 1.24316 0.96628 0.11934 0.54467 0.15642 1.17438 0.81407 0.76110 0.30453 0.83101 0.91712 0.81563 0.00590 -0.10740 0.19146 1.17423 0.81404 0.74478 0.45420 0.90075 0.89344 0.86145 -0.00246 -0.15044 0.25775 1.17429 0.81414 0.74538 0.51150 0.90922 0.92414 0.81844 0.03967 0.12498 0.27767 1.17434 0.81429 0.75349 0.46066 0.93501 0.81332 0.85634 0.11810 0.07086 0.26852 1.17413 0.81435 0.72487 0.69599 0.94027 0.87471 0.94360 0.19759 0.13731 0.25587 1.17448 0.81390 0.79193 0.20492 0.90501 0.86298 0.74897 0.08045 0.05494 0.15537 0.52427 0.24730 0.50194 0.19493 0.51940 0.22186 0.51459 0.28672 0.50144 0.23699 0.50153 0.23720 0.50169 0.20918 0.50650 0.21354 0.50651 0.21369 2.4193 -3.9752 -0.0432 4.6537 -40.9730 -55.9112 -60.6748 14.6398 0.0754 -0.0675 11.5466 -3.3915 -8.1551 14.6398 0.0754 -0.0675 9.4343 -13.8058 -0.3922 5.3664 -37.7206 -0.5200 -11.9032 4.3226 -0.1917 0.1032 -1032.6572 -567.8329 -72.2235 111.1310 0.9923 1.9373 -0.1568 0.4685 0.1384 -304.2583 -235.0859 -115.1736 -0.4213 0.2515 2.6057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:9,7,8,5,6,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1/rA:19O1NNNC3C3C3C3CC3HHHHHHHHH/rB:;;s3;s2;s5;s6;s2s7;s5;s1s3s6;s7;s2;s8;s9;s9;s9;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.306203 0.000000 2.320375 4.668387 0.000000 2.804992 6.026340 1.420278 0.000000 2.966053 1.391416 3.761787 5.003762 0.000000 2.433007 2.250092 2.438188 3.776796 1.413557 0.000000 3.798305 2.250687 3.009935 4.427868 2.310615 1.450674 0.000000 4.709408 1.400943 4.350972 5.770586 2.299151 2.296023 1.393602 0.000000 3.002805 2.532109 4.599854 5.601446 1.501750 2.655520 3.792437 3.726740 0.000000 1.277397 3.671192 1.398024 2.470470 2.543612 1.477896 2.646139 3.741488 3.214369 0.000000 4.327928 3.300573 2.913648 4.242696 3.369570 2.286504 1.089826 2.203433 4.824173 3.066208 0.000000 5.096841 1.018900 5.663826 7.002052 2.134542 3.230212 3.233058 2.155910 2.790599 4.601172 4.247823 0.000000 5.790704 2.180049 5.268883 6.684955 3.323640 3.366952 2.259965 1.087409 4.677628 4.786843 2.725033 2.564176 0.000000 4.105331 2.647150 5.647601 6.695123 2.164756 3.524578 4.429490 4.018975 1.106133 4.279971 5.509430 2.476230 4.806700 0.000000 2.778866 3.267475 4.591821 5.440016 2.157069 3.003695 4.246814 4.351593 1.103459 3.230503 5.206734 3.569488 5.327099 1.798445 0.000000 2.798348 3.262500 4.601820 5.452939 2.157682 3.009641 4.248529 4.348760 1.103626 3.243097 5.209637 3.561156 5.322639 1.798088 1.759320 0.000000 3.246593 4.673686 1.019024 2.072899 4.040193 2.627853 2.662349 4.055926 5.125165 2.123384 2.223791 5.692441 4.834458 6.099039 5.223152 5.230055 0.000000 2.795669 6.322758 2.019934 1.030973 5.222840 4.112160 4.896092 6.185615 5.659778 2.748768 4.805544 7.263408 7.132000 6.752996 5.297564 5.583868 2.748240 0.000000 2.798613 6.324565 2.019954 1.030966 5.224090 4.114263 4.898701 6.188170 5.659768 2.751007 4.808744 7.265063 7.134859 6.755111 5.568202 5.310133 2.747801 1.683331 0.000000 2.4954026 0.9198738 0.6774990 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2948 LenP2D= 10600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.27D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -472.650905812154 -472.537321969346 0.113583842808 -472.802163302124 -0.264841332778 -472.838423681008 -0.036260378884 -472.876730845509 -0.038307164501 -472.881616701529 -0.004885856020 -472.882102275014 -0.000485573484 -472.882137043283 -0.000034768269 -472.882138542728 -0.000001499445 -472.882146621639 -0.000008078911 -472.882146565390 0.000000056250 -472.882146791785 -0.000000226396 -472.882146806459 -0.000000014674 -472.882146824152 -0.000000017693 -472.882146824625 -0.000000000473 -472.882146824636 -0.000000000011 -472.882146824649 -0.000000000013 -472.882146825 17 4.710612490904e+02 -2.136143098112e+03 6.764203073060e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25686391. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.51812027e-01 -1.56396160e+00 -1.70069113e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.017408803 0.067404090 0.000451010 -0.025032497 -0.016169886 0.000131005 -0.001963513 0.009845544 0.000196062 -0.002475510 -0.014006383 -0.000162259 0.006688597 -0.007450726 -0.000043442 0.005656684 0.002358363 -0.000013044 0.003256141 0.003187714 -0.000046826 0.003457833 0.008138061 -0.000070775 -0.010936998 0.019292673 0.000052100 0.010553463 -0.064045532 -0.000510736 -0.004032026 -0.013071666 0.000083890 0.012992906 0.006933887 -0.000047873 0.008351512 -0.007140469 0.000001831 0.008355037 -0.000710288 -0.000079258 0.001627254 -0.000151998 0.001226076 0.001562665 -0.000092817 -0.001186215 0.005316780 -0.003089015 -0.000085577 -0.002989056 0.004467228 -0.008918216 -0.002980469 0.004301220 0.009022249 0.067404090 0.014411286 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -472.901959632046 -472.902023754121 -0.000064122075 -472.902019918374 0.000003835746 -472.902025219214 -0.000005300840 -472.901954848628 0.000070370586 -472.901954631965 0.000000216663 -472.901954975926 -0.000000343961 -472.901954994136 -0.000000018210 -472.901955002907 -0.000000008771 -472.901955003075 -0.000000000168 -472.901955003130 -0.000000000055 -472.901955003137 -0.000000000007 -472.901955003 12 4.706784567657e+02 -2.127785554594e+03 6.723187417840e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25685795. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -18.718694 -14.053157 -14.035153 -14.010356 -9.990939 -9.944381 -9.931295 -9.901827 -9.900915 -9.895557 -0.938898 -0.904524 -0.875534 -0.737497 -0.704371 -0.698134 -0.618118 -0.575005 -0.538960 -0.520212 -0.470645 -0.459635 -0.450462 -0.408919 -0.390369 -0.387428 -0.377345 -0.355548 -0.342322 -0.342018 -0.332244 -0.321433 -0.222640 -0.210405 -0.206666 -0.193105 -0.189569 -0.038581 -0.003355 0.044046 0.059164 0.075085 0.077948 0.095067 0.128033 0.131414 0.139151 0.143481 0.154429 0.157802 0.187667 0.189622 0.210207 0.226522 0.251104 0.261670 0.267547 0.287761 0.288871 0.299501 0.319873 0.323920 0.337265 0.363192 0.368140 0.371899 0.387498 0.403317 0.409115 0.410360 0.441050 0.456097 0.486810 0.500449 0.505576 0.529124 0.538515 0.541794 0.584486 0.617011 0.618803 0.640537 0.677141 0.696014 0.766852 0.796035 0.809208 0.826113 0.860150 0.866253 0.892017 0.928678 0.939258 0.954255 0.976422 1.019724 1.059974 1.081373 1.107184 1.132864 1.152177 1.171734 1.258743 1.299892 1.318103 1.399622 1.456020 1.712866 22.329219 22.488149 22.586086 22.633022 22.669340 22.741273 31.407991 31.454444 31.490588 41.577731 29.118038 22.045397 22.046978 22.050661 15.956729 15.956731 15.956879 15.953926 15.955299 15.956140 2.280087 1.846383 2.320970 1.843547 1.839421 1.557411 1.591167 1.661183 1.528802 1.563761 1.345591 1.620573 1.308752 1.748383 1.045963 1.276666 1.495112 1.364665 1.772657 1.161300 1.442670 1.786067 1.518615 1.947856 1.810183 2.345609 1.319058 1.946355 1.635859 1.320012 1.485496 1.276643 1.800527 1.189688 1.636163 1.731604 1.320661 1.332235 1.387004 1.136220 1.696826 1.039186 1.312379 1.648324 1.280230 1.624294 1.758046 1.355982 1.366599 1.447918 1.397478 1.919959 2.851071 1.967587 1.338258 1.451048 2.058390 1.978309 1.434697 2.405229 2.440762 2.068326 1.620151 2.610450 1.868505 2.813830 1.932742 2.800937 2.539710 1.918542 2.999117 2.156691 2.234597 2.326423 2.596305 2.643975 2.681771 2.668199 2.957468 2.800262 2.780062 3.048345 2.715834 3.243536 2.816768 2.845694 2.825338 2.537671 2.851226 2.843321 2.649910 2.847504 3.215770 2.823840 3.186814 3.516139 3.591761 5.170305 57.412565 57.402998 57.406924 57.392653 57.395143 57.384564 80.091486 80.071535 80.056879 105.844279 4.706784567657D+02 PT1124.900S Thu Mar 8 05:24:58 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C C C C 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1.15218 1.17173 1.25874 1.29989 1.31810 1.39962 1.45602 1.71287 22.32922 22.48815 22.58609 22.63302 22.66934 22.74127 31.40799 31.45444 31.49059 41.57773 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 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 -18.71869 -14.05316 -14.03515 -14.01036 -9.99094 -9.94438 -9.93129 -9.90183 -9.90091 -9.89556 -0.93890 -0.90452 -0.87553 -0.73750 -0.70437 -0.69813 -0.61812 -0.57500 -0.53896 -0.52021 -0.47064 -0.45964 -0.45046 -0.40892 -0.39037 -0.38743 -0.37734 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13251 0.85922 0.96922 0.86260 1.28774 1.04727 1.04392 0.44184 0.24870 0.40514 1.15919 0.83113 0.83574 0.71631 0.99690 0.99005 1.12325 0.16092 0.12579 0.45858 1.15917 0.83120 0.82406 0.70790 0.87827 0.98754 1.22150 0.12009 0.17055 0.50277 1.15943 0.83103 0.85152 0.77173 0.85209 1.20042 0.97406 0.19995 0.47198 0.19300 1.17440 0.81409 0.75991 0.32841 0.82270 0.91441 0.81339 0.00155 -0.10022 0.18946 1.17425 0.81408 0.74306 0.46195 0.89221 0.88768 0.86261 -0.02758 -0.15948 0.25929 1.17432 0.81417 0.74383 0.53267 0.89761 0.91827 0.81645 0.03754 0.12972 0.27555 1.17435 0.81431 0.75423 0.46232 0.94158 0.80477 0.85287 0.11905 0.06029 0.26498 1.17417 0.81436 0.72559 0.69950 0.93408 0.85990 0.94676 0.18879 0.13919 0.25601 1.17454 0.81390 0.78792 0.25075 0.90346 0.84577 0.73824 0.12445 0.04982 0.17912 0.51491 0.25667 0.49484 0.19724 0.51246 0.23353 0.51072 0.29935 0.50377 0.23432 0.50389 0.23545 0.49618 0.18330 0.49787 0.20096 0.49790 0.20095 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C C C C H H H H H H H H H -0.298159 -0.397858 -0.403048 -0.505223 0.281900 0.091918 -0.340143 -0.248750 -0.738357 0.132012 0.228416 0.307920 0.254011 0.189934 0.261905 0.260669 0.320525 0.301169 0.301159 0.00000 1.44306828e+00 -4.00276259e-01 4.21384071e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6679 -1.0174 0.0107 3.8064 -47.1714 -57.8390 -60.7300 1.6185 -0.0177 0.0118 8.0755 -2.5922 -5.4832 1.6185 -0.0177 0.0118 48.9179 2.5133 -0.0491 20.4871 22.0725 -0.0973 -10.3320 10.4506 0.0829 -0.1025 -1224.0339 -575.2109 -72.4386 -129.1548 0.4203 -29.7721 0.5947 0.2796 0.8424 -366.3041 -238.9772 -119.6012 0.4613 0.0335 -7.1336 0 -472.901955 6.382E-9 4.476E-5 6.0039002,-1.9272594,-4.0766409,1.2033237,-0.0131253,0.008741 C01 [X(C6H9N3O1)] 1.4430683 -0.4002763 0.0042138 @ 0.000002737 0.000046693 -0.000024785 -0.000020331 0.000023333 0.000006732 -0.000015506 -0.000056405 -0.000055358 0.000021196 -0.000018097 0.000013725 -0.000033399 -0.000006968 -0.000095218 -0.000003781 0.000086597 0.000117479 0.000028669 0.000034126 -0.000123499 -0.000000542 -0.000088126 0.000074611 -0.000009587 0.000015864 -0.000009435 0.000094619 -0.000088649 0.000099254 0.000019050 0.000024224 -0.000012917 -0.000035621 -0.000026714 0.000005205 -0.000003971 0.000009773 0.000008157 -0.000019313 -0.000002829 -0.000000398 0.000001692 0.000002870 -0.000006815 0.000000355 -0.000008635 0.000002256 0.000020561 0.000007775 0.000004053 -0.000024609 0.000019023 -0.000061667 -0.000022218 0.000026148 0.000058622 130.08370000000002 AuxInfo=1/0/N:9,7,8,5,6,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1/rA:19O1NNNC3C3C3C3CC3HHHHHHHHH/rB:;;s3;s2;s5;s6;s2s7;s5;s1s3s6;s7;s2;s8;s9;s9;s9;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000261884 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H9N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.08370000000002 0 1 AuxInfo=1/0/N:9,7,8,5,6,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1/rA:19O1NNNC3C3C3C3CC3HHHHHHHHH/rB:;;s3;s2;s5;s6;s2s7;s5;s1s3s6;s7;s2;s8;s9;s9;s9;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5229.inp" -scrdir="/scratch/" chk=000261884-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 000261884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000161 0.000059 0.019501 0.005585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.195904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 511.8863986531 118 276 118 37 37 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:9,7,8,5,6,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1/rA:19O1NNNC3C3C3C3CC3HHHHHHHHH/rB:;;s3;s2;s5;s6;s2s7;s5;s1s3s6;s7;s2;s8;s9;s9;s9;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.306203 0.000000 2.320375 4.668387 0.000000 2.804992 6.026340 1.420278 0.000000 2.966054 1.391415 3.761787 5.003762 0.000000 2.433007 2.250092 2.438188 3.776795 1.413558 0.000000 3.798304 2.250687 3.009934 4.427868 2.310614 1.450674 0.000000 4.709409 1.400943 4.350972 5.770586 2.299151 2.296024 1.393603 0.000000 3.002805 2.532109 4.599854 5.601446 1.501750 2.655520 3.792437 3.726740 0.000000 1.277398 3.671192 1.398024 2.470469 2.543613 1.477896 2.646139 3.741488 3.214369 0.000000 4.327928 3.300573 2.913647 4.242695 3.369570 2.286504 1.089827 2.203433 4.824173 3.066208 0.000000 5.096841 1.018900 5.663826 7.002052 2.134541 3.230212 3.233058 2.155911 2.790598 4.601172 4.247823 0.000000 5.790704 2.180049 5.268883 6.684955 3.323639 3.366952 2.259966 1.087409 4.677628 4.786843 2.725034 2.564176 0.000000 4.105330 2.647149 5.647600 6.695122 2.164756 3.524578 4.429489 4.018975 1.106133 4.279971 5.509429 2.476230 4.806700 0.000000 2.778866 3.267474 4.591821 5.440016 2.157069 3.003696 4.246813 4.351593 1.103460 3.230503 5.206733 3.569488 5.327098 1.798444 0.000000 2.798348 3.262501 4.601820 5.452939 2.157683 3.009642 4.248529 4.348761 1.103627 3.243097 5.209638 3.561156 5.322640 1.798089 1.759321 0.000000 3.246594 4.673685 1.019024 2.072899 4.040193 2.627852 2.662349 4.055926 5.125165 2.123384 2.223790 5.692441 4.834458 6.099039 5.223152 5.230055 0.000000 2.795670 6.322758 2.019934 1.030973 5.222840 4.112160 4.896092 6.185616 5.659779 2.748768 4.805544 7.263408 7.132001 6.752996 5.297565 5.583868 2.748240 0.000000 2.798613 6.324564 2.019954 1.030966 5.224090 4.114263 4.898701 6.188170 5.659767 2.751007 4.808744 7.265062 7.134860 6.755111 5.568202 5.310133 2.747802 1.683332 0.000000 C6H9N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.08370000000002 AuxInfo=1/0/N:9,7,8,5,6,10,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,10.1/rA:19O1NNNC3C3C3C3CC3HHHHHHHHH/rB:;;s3;s2;s5;s6;s2s7;s5;s1s3s6;s7;s2;s8;s9;s9;s9;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 2.4954025 0.9198739 0.6774991 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= 3081 NPrTT= 15813 LenC2= 2948 LenP2D= 10600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 1.27D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 116 116 116 116 116 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -472.683872638290 -472.571065589903 0.112807048387 -472.820292967853 -0.249227377950 -472.854969427921 -0.034676460068 -472.895974869697 -0.041005441776 -472.901382383292 -0.005407513595 -472.901930832908 -0.000548449616 -472.901976247233 -0.000045414326 -472.901979011330 -0.000002764097 -472.901946479238 0.000032532092 -472.901946294546 0.000000184692 -472.901946662936 -0.000000368390 -472.901946674282 -0.000000011346 -472.901946700143 -0.000000025861 -472.901946700891 -0.000000000748 -472.901946700957 -0.000000000066 -472.901946700960 -0.000000000003 -472.901946700954 0.000000000006 -472.901946701 18 4.706784253406e+02 -2.127785434933e+03 6.723186642382e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25685991. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25680601. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.99D-15 1.67D-09 XBig12= 2.04D+02 7.54D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.99D-15 1.67D-09 XBig12= 7.91D+01 2.08D+00. 57 vectors produced by pass 2 Test12= 4.99D-15 1.67D-09 XBig12= 3.30D-01 8.03D-02. 57 vectors produced by pass 3 Test12= 4.99D-15 1.67D-09 XBig12= 1.76D-04 2.39D-03. 38 vectors produced by pass 4 Test12= 4.99D-15 1.67D-09 XBig12= 2.73D-08 2.02D-05. 6 vectors produced by pass 5 Test12= 4.99D-15 1.67D-09 XBig12= 2.53D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 4.99D-15 1.67D-09 XBig12= 5.79D-16 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 274 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.224 -2.308 97.529 -0.005 0.006 46.490 205.903 -3.915 193.930 -0.005 -0.070 69.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT483.600S Thu Mar 8 05:27:02 2018 -18.71870 -14.05317 -14.03516 -14.01034 -9.99094 -9.94438 -9.93129 -9.90183 -9.90091 -9.89556 -0.93890 -0.90453 -0.87553 -0.73750 -0.70437 -0.69814 -0.61812 -0.57501 -0.53896 -0.52021 -0.47065 -0.45963 -0.45046 -0.40892 -0.39037 -0.38743 -0.37734 -0.35555 -0.34232 -0.34202 -0.33225 -0.32143 -0.22264 -0.21041 -0.20666 -0.19311 -0.18957 -0.03858 -0.00336 0.04404 0.05916 0.07509 0.07794 0.09506 0.12803 0.13141 0.13914 0.14348 0.15443 0.15780 0.18766 0.18961 0.21019 0.22651 0.25108 0.26163 0.26755 0.28775 0.28887 0.29950 0.31983 0.32391 0.33726 0.36319 0.36815 0.37191 0.38749 0.40331 0.40913 0.41037 0.44105 0.45609 0.48680 0.50046 0.50557 0.52913 0.53851 0.54181 0.58449 0.61700 0.61881 0.64053 0.67713 0.69602 0.76684 0.79602 0.80919 0.82610 0.86015 0.86625 0.89200 0.92867 0.93926 0.95425 0.97640 1.01972 1.05997 1.08136 1.10712 1.13283 1.15215 1.17167 1.25872 1.29990 1.31810 1.39961 1.45601 1.71287 22.32922 22.48815 22.58608 22.63302 22.66934 22.74127 31.40800 31.45443 31.49059 41.57773 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C C C C H H H H H H H H H -0.298199 -0.397892 -0.403024 -0.505200 0.281811 0.091989 -0.340169 -0.248721 -0.738379 0.132043 0.228415 0.307940 0.254010 0.189959 0.261906 0.260671 0.320526 0.301161 0.301151 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N N C C C C C C -0.298199 -0.089952 -0.082498 0.097112 0.281811 0.091989 -0.111754 0.005289 -0.025842 0.132043 0.00000 1.40903115e+00 -5.07521352e-01 3.48273502e-03 1.19223613e+02 -2.30818107e+00 9.75292774e+01 -5.38568187e-03 6.13281950e-03 4.64898480e+01 -48.6375 -10.5861 -8.3731 -3.5803 -0.0002 0.0004 0.0008 18.6399 105.4973 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 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 -48.6012 18.3572 105.4963 129.0548 146.1716 212.1235 261.0183 263.3855 320.2088 411.2092 476.4449 514.2462 605.1399 627.0110 637.7622 670.9906 703.5583 761.5776 785.5669 837.2454 838.9965 897.6055 968.4379 1023.2274 1038.8472 1091.0176 1112.1969 1191.5066 1221.6596 1274.1923 1286.2708 1323.1985 1381.7962 1413.5309 1434.0762 1442.0023 1450.7176 1483.9812 1488.0669 1577.9525 1586.0675 1682.8649 2986.6646 3080.7481 3083.1386 3200.8622 3242.6135 3382.0957 3492.4814 3574.7124 3594.2417 1.0345 3.3593 3.0772 1.3750 4.0764 3.4154 3.7165 4.0703 3.8305 6.0761 4.1463 1.2110 2.3594 1.3935 3.6090 4.7359 1.3228 4.8578 1.7262 1.4069 7.2967 4.8473 1.6935 2.4178 1.4579 1.7066 1.4914 3.5153 2.7449 1.9226 1.1547 2.4172 3.0259 1.2718 1.7775 1.0441 2.1785 1.9107 2.7232 5.0488 6.4654 1.0607 1.0375 1.0975 1.0988 1.0929 1.1045 1.0427 1.0980 1.0790 1.0811 0.0014 0.0007 0.0202 0.0135 0.0513 0.0905 0.1492 0.1664 0.2314 0.6053 0.5545 0.1887 0.5090 0.3228 0.8649 1.2563 0.3858 1.6600 0.6276 0.5811 3.0262 2.3010 0.9358 1.4914 0.9270 1.1969 1.0869 2.9404 2.4136 1.8392 1.1256 2.4935 3.4040 1.4972 2.1537 1.2791 2.7013 2.4792 3.5528 7.4067 9.5827 1.7699 5.4525 6.1373 6.1542 6.5976 6.8421 7.0275 7.8911 8.1235 8.2283 0.0014 1.9860 3.4111 27.0302 1.1823 2.6461 0.0744 13.8068 20.6588 0.0355 2.7785 147.4415 22.2195 59.9671 0.5991 0.3755 141.5323 0.5708 105.2779 9.0451 60.0544 6.7048 14.0980 5.9359 5.7204 34.5622 1.5546 0.0962 11.0267 61.4098 0.0707 27.9479 23.0172 18.0870 22.4354 13.9004 229.0934 3.3806 23.0033 93.4501 171.0523 32.6637 34.0963 10.3681 21.4477 4.0275 1.8818 0.0572 0.6342 25.2443 49.4007 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.56 0.49 -0.03 -0.31 -0.50 0.03 -0.30 0.00 0.00 0.04 -0.01 -0.01 0.01 0.01 0.02 0.01 0.00 0.00 0.28 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.12 0.00 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