Gaussian 09 GINC-KIMIK2153 CBGUSER 000004874 EM64L-G09RevD.01 14-Apr-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 196.1368999999999 0 1 AuxInfo=1/0/N:13,10,12,8,7,11,9,4,3,5,6,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SOOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;s1;s1;s1;s7;s2s8;s7;s4s9;s10s11;s2;s8;s10;s12;s13;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25604.inp" -scrdir="/scratch/" chk=000004874.chk nprocshared=12 mem=21GB #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 000004874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 (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 1 1 1 1 2 2 3 4 4 7 7 8 8 9 10 10 11 12 13 13 13 3 5 6 7 9 13 20 11 21 8 10 9 14 11 12 15 12 16 17 18 19 1.6349 1.4556 1.4547 1.746 1.3622 1.4263 0.9861 1.3622 0.9727 1.3947 1.3948 1.395 1.0869 1.3949 1.3949 1.0864 1.3948 1.0865 1.0934 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 9 1 11 1 1 8 7 7 9 2 2 8 7 7 12 4 4 9 10 10 11 2 2 2 17 17 18 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 5 6 7 6 7 7 13 20 21 8 10 10 9 14 14 8 11 11 12 15 15 9 12 12 11 16 16 17 18 19 18 19 19 106.9539 108.0804 105.2307 120.6476 107.9968 106.948 117.0277 115.3819 108.5399 120.0098 119.9908 119.9994 120.0038 120.8717 119.1228 119.4592 120.5485 119.9923 120.0043 121.3325 118.6614 120.5526 119.4409 120.0066 119.9936 119.6527 120.3537 108.2537 110.3822 110.8199 108.6486 108.6468 110.0255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 3 3 5 5 6 6 13 13 9 9 9 21 21 1 1 10 10 1 1 8 8 7 7 14 14 2 2 8 8 7 7 15 15 4 4 9 9 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 7 7 7 7 7 7 9 9 13 13 13 11 11 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 20 20 20 8 10 8 10 8 10 8 11 17 18 19 9 12 9 14 9 14 12 15 12 15 2 11 2 11 4 12 4 12 11 16 11 16 10 16 10 16 -52.8542 175.8365 61.8392 -90.0559 90.0014 23.9113 -156.0314 155.1586 -24.7841 -89.9913 90.0005 -177.8559 63.3451 -58.8032 2.5295 -177.4982 -179.9458 0.5309 -0.0032 -179.5264 179.957 -0.5361 0.0143 179.5212 179.9893 -0.0026 -0.4792 179.529 -0.0224 -179.9946 179.9693 -0.0028 -0.0197 179.8941 -179.5397 0.3741 -179.9585 0.1283 0.014 -179.8993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4440 LenP2D= 15068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.29D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00280 0.00708 0.01383 0.01781 0.02086 0.02157 0.02160 0.02162 0.02175 0.02195 0.02224 0.02317 0.03286 0.09312 0.10289 0.10775 0.10972 0.13166 0.15657 0.15962 0.15968 0.16051 0.16181 0.16287 0.16518 0.17450 0.17917 0.20138 0.21862 0.22422 0.24375 0.24432 0.24680 0.25163 0.25483 0.28255 0.31203 0.34316 0.34432 0.34731 0.35217 0.35234 0.35656 0.40317 0.42559 0.42754 0.46363 0.46535 0.47038 0.49668 0.50245 0.51136 0.52936 0.54134 0.55857 0.92824 RFO step: Lambda=-1.79950950D-07. 1 2 0.00118815 0.00000099 0.00000092 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.52105 3.06107 3.05786 3.50956 2.65063 2.77559 1.89303 2.62314 1.88064 2.66263 2.65056 2.65266 2.06673 2.70353 2.66917 2.06632 2.65993 2.06526 2.07670 2.08964 2.08961 1.88709 1.88424 1.68676 2.10620 1.91619 1.93538 2.05443 1.87114 1.90158 2.04231 2.06839 2.17245 2.03848 2.09809 2.14640 2.20628 1.97251 2.10440 2.05560 2.10812 2.11932 2.08752 2.09195 2.10369 2.09172 2.11761 2.07385 1.83921 1.93099 1.93101 1.91969 1.91989 1.92160 1.23208 -1.07345 -3.07232 -1.60198 1.54907 0.35290 -2.77923 2.72415 -0.40798 -0.00348 3.13933 -3.14047 1.06846 -1.06597 0.00207 3.13574 -3.12561 -0.00554 0.00591 3.12597 3.12547 0.00227 -0.00591 -3.12910 3.13557 -0.00732 0.01616 -3.12674 0.00013 -3.13348 -3.14032 0.00925 0.00729 -3.13754 3.13036 -0.01447 3.14047 0.00204 -0.00913 3.13563 -0.00007 0.00017 0.00013 -0.00012 -0.00003 -0.00003 -0.00002 0.00003 -0.00001 0.00005 0.00003 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00006 -0.00007 -0.00002 0.00004 0.00000 -0.00002 0.00004 0.00004 -0.00001 0.00005 -0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00038 0.00024 0.00024 -0.00003 0.00001 0.00009 0.00000 -0.00004 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00006 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00003 -0.00009 0.00026 0.00006 -0.00011 -0.00005 -0.00003 -0.00017 0.00016 -0.00001 -0.00007 0.00008 -0.00001 -0.00002 -0.00003 0.00005 -0.00006 0.00001 0.00004 0.00001 0.00009 -0.00009 -0.00005 0.00008 -0.00003 0.00000 -0.00007 0.00007 -0.00005 0.00003 -0.00008 0.00001 0.00002 0.00006 -0.00021 -0.00020 -0.00026 -0.00068 -0.00061 -0.00077 -0.00070 -0.00099 -0.00092 -0.00056 -0.00055 -0.00113 -0.00113 -0.00118 -0.00052 -0.00044 0.00004 0.00016 -0.00004 0.00009 -0.00005 -0.00002 0.00002 0.00006 0.00006 0.00005 -0.00007 -0.00008 0.00003 -0.00006 0.00004 -0.00005 -0.00002 0.00001 -0.00005 -0.00002 -0.00005 -0.00009 0.00003 0.00000 -0.00026 0.00014 0.00014 -0.00047 -0.00008 -0.00012 -0.00003 0.00006 -0.00002 0.00011 0.00003 -0.00003 0.00003 0.00008 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00006 0.00006 -0.00003 0.00032 -0.00041 -0.00012 0.00011 0.00008 0.00011 0.00024 0.00021 -0.00004 0.00018 -0.00014 0.00014 -0.00010 -0.00004 0.00000 0.00009 -0.00009 0.00005 -0.00001 -0.00004 0.00009 -0.00010 0.00001 0.00003 0.00000 -0.00003 0.00005 -0.00007 0.00013 0.00004 0.00000 -0.00013 0.00331 0.00326 0.00326 -0.00068 -0.00064 -0.00086 -0.00082 -0.00086 -0.00082 0.00168 0.00135 -0.00030 -0.00034 -0.00021 0.00041 0.00040 0.00008 -0.00011 0.00004 -0.00015 -0.00004 -0.00006 0.00000 -0.00002 -0.00043 -0.00007 -0.00024 0.00012 0.00038 0.00039 0.00007 0.00007 0.00000 -0.00009 0.00002 -0.00007 -0.00003 0.00005 -0.00003 0.00005 -0.00064 0.00038 0.00037 -0.00051 -0.00007 -0.00003 -0.00004 0.00002 -0.00004 0.00009 0.00000 -0.00003 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00004 -0.00012 0.00057 -0.00035 -0.00023 0.00006 0.00005 -0.00006 0.00040 0.00020 -0.00011 0.00026 -0.00015 0.00012 -0.00013 0.00000 -0.00006 0.00011 -0.00005 0.00005 0.00008 -0.00013 0.00004 -0.00002 -0.00002 0.00003 -0.00007 0.00004 0.00000 -0.00004 0.00005 0.00005 0.00001 -0.00007 0.00310 0.00306 0.00300 -0.00136 -0.00125 -0.00163 -0.00152 -0.00185 -0.00174 0.00112 0.00080 -0.00143 -0.00147 -0.00139 -0.00012 -0.00003 0.00012 0.00006 0.00000 -0.00006 -0.00009 -0.00008 0.00002 0.00004 -0.00037 -0.00003 -0.00031 0.00004 0.00041 0.00033 0.00011 0.00003 -0.00002 -0.00008 -0.00004 -0.00009 -0.00009 -0.00003 0.00000 0.00005 3.52041 3.06145 3.05824 3.50905 2.65056 2.77556 1.89299 2.62315 1.88060 2.66271 2.65056 2.65262 2.06675 2.70356 2.66919 2.06632 2.65991 2.06526 2.07670 2.08967 2.08965 1.88697 1.88482 1.68641 2.10597 1.91625 1.93543 2.05437 1.87154 1.90178 2.04220 2.06864 2.17230 2.03860 2.09796 2.14641 2.20622 1.97262 2.10435 2.05565 2.10819 2.11919 2.08756 2.09193 2.10367 2.09175 2.11754 2.07389 1.83921 1.93095 1.93106 1.91974 1.91991 1.92154 1.23518 -1.07039 -3.06932 -1.60334 1.54781 0.35127 -2.78076 2.72231 -0.40972 -0.00236 3.14012 3.14128 1.06699 -1.06736 0.00195 3.13570 -3.12549 -0.00549 0.00591 3.12591 3.12537 0.00220 -0.00589 -3.12906 3.13520 -0.00735 0.01585 -3.12670 0.00054 -3.13316 -3.14021 0.00927 0.00727 -3.13762 3.13032 -0.01457 3.14038 0.00200 -0.00913 3.13568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000033 0.006953 0.001188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.435731e-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 1 1 1 1 2 2 3 4 4 7 7 8 8 9 10 10 11 12 13 13 13 3 5 6 7 9 13 20 11 21 8 10 9 14 11 12 15 12 16 17 18 19 1.8633 1.6198 1.6182 1.8572 1.4027 1.4688 1.0017 1.3881 0.9952 1.409 1.4026 1.4037 1.0937 1.4306 1.4125 1.0934 1.4076 1.0929 1.0989 1.1058 1.1058 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 9 1 11 1 1 8 7 7 9 2 2 8 7 7 12 4 4 9 10 10 11 2 2 2 17 17 18 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 5 6 7 6 7 7 13 20 21 8 10 10 9 14 14 8 11 11 12 15 15 9 12 12 11 16 16 17 18 19 18 19 19 108.1221 107.9591 96.6444 120.6762 109.7894 110.8891 117.7099 107.2086 108.9523 117.0159 118.5098 124.472 116.7961 120.2118 122.9799 126.4104 113.0166 120.573 117.7771 120.7862 121.4281 119.6063 119.8598 120.5323 119.8467 121.33 118.8231 105.3792 110.6377 110.6386 109.9901 110.0017 110.0997 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D38 D39 5 6 7 3 3 5 5 6 6 13 13 9 9 9 21 21 1 1 10 10 1 1 8 8 7 7 14 14 2 2 8 8 7 7 15 15 4 4 9 1 1 1 1 1 1 1 1 1 2 2 2 2 2 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 7 7 7 7 7 7 9 9 13 13 13 11 11 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 20 20 20 8 10 8 10 8 10 8 11 17 18 19 9 12 9 14 9 14 12 15 12 15 2 11 2 11 4 12 4 12 11 16 11 16 10 16 10 70.5928 -61.5044 -176.031 -91.7869 88.7549 20.2198 -159.2384 156.0825 -23.3757 -0.1995 179.8701 180.0642 61.2181 -61.0755 0.1185 179.6645 -179.084 -0.3176 0.3384 179.1049 179.0761 0.1302 -0.3384 -179.2843 179.6549 -0.4196 0.9257 -179.1488 0.0076 -179.5353 -179.9273 0.5299 0.4179 -179.768 179.3566 -0.8292 179.9354 0.1166 -0.5229 -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 0 196.1368999999999 AuxInfo=1/0/N:13,10,12,8,7,11,9,4,3,5,6,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SOOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;s1;s1;s1;s7;s2s8;s7;s4s9;s10s11;s2;s8;s10;s12;s13;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.104619 0.000000 1.634929 5.710929 0.000000 5.897851 2.779728 6.521997 0.000000 1.455641 5.115767 2.485929 6.499196 0.000000 1.454660 6.167686 2.503044 6.470118 2.528578 0.000000 1.745974 3.655372 2.687234 4.151885 2.595725 2.577824 0.000000 2.725740 2.381340 3.493625 3.663990 2.947775 3.829908 1.394747 0.000000 4.024010 1.362237 4.708536 2.394400 4.325068 4.961102 2.416017 1.394975 0.000000 2.725558 4.151917 3.492920 3.655171 3.847298 2.926490 1.394838 2.415844 2.789721 0.000000 4.535689 2.394372 5.210442 1.362212 5.173978 5.150834 2.789715 2.416005 1.394896 2.415908 0.000000 4.023873 3.663932 4.707919 2.380945 4.981880 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74092 1.22756 0.97478 1.00668 1.16758 0.34896 1.80048 1.80113 1.79717 0.20784 0.20680 0.20878 0.76161 0.76951 0.71291 0.43976 0.24263 0.40546 1.13216 0.85960 0.92966 0.89322 1.18757 1.17162 1.13021 0.32622 0.31499 0.34729 1.13234 0.85942 0.93948 0.94496 1.23410 1.24445 0.98646 0.50992 0.47038 0.26171 1.13225 0.85946 0.94919 0.88446 1.00838 1.17974 1.29324 0.22010 0.35987 0.49967 1.13255 0.85904 0.95971 1.00877 1.24193 0.96180 1.20143 0.46881 0.27232 0.43884 1.13258 0.85899 0.96455 1.01524 1.19618 1.09746 1.10183 0.41899 0.36504 0.37461 1.17419 0.81393 0.74410 0.55538 0.85661 0.94563 0.88388 -0.07398 0.04334 0.26996 1.17432 0.81398 0.75012 0.54168 0.91205 0.95910 0.77044 -0.03009 0.21863 0.22100 1.17426 0.81397 0.76330 0.26529 0.87647 0.86026 0.86671 -0.01642 -0.05659 0.20803 1.17436 0.81404 0.75459 0.53919 0.94605 0.92775 0.75303 0.03996 0.03977 0.20112 1.17437 0.81391 0.77993 0.28003 0.80467 0.95262 0.81572 -0.00434 0.05707 0.18782 1.17430 0.81408 0.75101 0.52983 0.91206 0.94439 0.79296 -0.01496 0.15530 0.23674 1.17430 0.81432 0.74816 0.67873 0.94230 0.92246 0.79772 0.18843 0.16320 0.10663 0.50924 0.19288 0.51136 0.20190 0.51187 0.21750 0.51541 0.23596 0.51667 0.24241 0.51919 0.26197 0.47042 0.13103 0.48623 0.13940 -6.5557 -1.1382 1.4393 6.8076 -94.1850 -81.7055 -82.6794 6.7684 10.5159 -1.3658 -7.9950 4.4845 3.5106 6.7684 10.5159 -1.3658 -168.9395 23.9700 15.4879 -31.0143 -26.6867 9.3047 -14.3897 -4.7908 -0.2752 -16.5324 -2786.0764 -747.5182 -217.2150 65.7110 29.4605 64.8769 -12.9075 14.1685 -15.7509 -622.9597 -504.8671 -176.8800 5.0605 28.3346 -23.9111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.1368999999999 AuxInfo=1/0/N:13,10,12,8,7,11,9,4,3,5,6,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SOOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;s1;s1;s1;s7;s2s8;s7;s4s9;s10s11;s2;s8;s10;s12;s13;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.299881 0.000000 1.863259 5.830141 0.000000 6.011864 2.666182 6.510748 0.000000 1.619847 5.392708 2.823689 6.724054 0.000000 1.618151 6.534722 2.819476 6.762490 2.813694 0.000000 1.857179 3.733758 2.778783 4.154815 2.847815 2.865414 0.000000 2.794935 2.505047 3.536246 3.720970 3.095794 4.096480 1.409001 0.000000 4.096190 1.402652 4.706467 2.436346 4.481589 5.227682 2.395626 1.403725 0.000000 2.811252 4.231624 3.516418 3.707956 4.100197 3.164865 1.402616 2.487927 2.837364 0.000000 4.623835 2.362923 5.192209 1.388104 5.385090 5.416576 2.766740 2.461729 1.430646 2.440337 0.000000 4.121916 3.677685 4.705017 2.419434 5.232074 4.556179 2.410175 2.859736 2.464562 1.412465 1.407572 0.000000 5.523501 1.468778 6.022170 4.133757 5.198410 6.932222 4.327105 2.923815 2.457782 5.177323 3.720910 4.916504 0.000000 2.891320 2.839551 3.594908 4.631305 2.616621 4.379651 2.175367 1.093667 2.199526 3.463520 3.471868 3.952552 2.673688 0.000000 2.931718 5.324898 3.570515 4.606040 4.423642 2.729841 2.175536 3.468458 3.930382 1.093448 3.440701 2.191195 6.247531 4.347899 0.000000 5.000445 4.521349 5.508640 2.637100 6.217713 5.183238 3.415924 3.952236 3.446355 2.189694 2.158454 1.092886 5.854874 5.045267 2.550919 0.000000 6.622287 2.054537 7.077754 4.518789 6.261162 8.021112 5.384336 3.992937 3.334105 6.143338 4.416307 5.721927 1.098943 3.767957 7.228380 6.574396 0.000000 5.264294 2.127197 5.462868 4.655601 4.912632 6.786415 4.264249 2.905871 2.771159 5.237865 4.088678 5.152650 1.105788 2.466522 6.265804 6.135098 1.805904 0.000000 5.253149 2.127200 6.035024 4.653600 4.699906 6.609321 4.260443 2.906390 2.770156 5.233065 4.086744 5.147006 1.105777 2.458719 6.256190 6.128112 1.806023 1.812710 0.000000 2.362129 6.764651 1.001746 7.505520 3.066070 2.991257 3.671357 4.438522 5.666638 4.389174 6.177835 5.641070 6.853822 4.369184 4.291842 6.406339 7.908185 6.248603 6.799805 0.000000 6.397996 2.112560 6.887000 0.995192 6.902156 7.313884 4.571610 3.835545 2.436979 4.393189 1.953091 3.239190 3.512071 4.576474 5.375072 3.603242 3.713013 4.128467 4.127796 7.881702 0.000000 1.1920370 0.4250647 0.3427744 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= 152 152 152 152 152 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4410 LenP2D= 14841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.13D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1044.08528093218 -1044.04631346363 0.038967468550 -1044.44696084040 -0.400647376773 -1044.52510410754 -0.078143267144 -1044.59707213298 -0.071968025440 -1044.60199225916 -0.004920126177 -1044.60340344287 -0.001411183704 -1044.60356062365 -0.000157180787 -1044.60357061928 -0.000009995632 -1044.60357144267 -0.000000823388 -1044.60357037479 0.000001067886 -1044.60357050971 -0.000000134926 -1044.60357044636 0.000000063355 -1044.60357056827 -0.000000121910 -1044.60357057103 -0.000000002761 -1044.60357057136 -0.000000000330 -1044.60357057143 -0.000000000067 -1044.60357057142 0.000000000010 -1044.60357057 18 1.042711340225e+03 -4.363407924883e+03 1.324620555464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73182452. IVT= 92512 IEndB= 92512 NGot= 2818572288 MDV= 2747251697 LenX= 2747251697 LenY= 2747227540 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.57920016e+00 -4.47791012e-01 5.66278182e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.071165043 0.024205355 0.031980765 -0.024436241 -0.007614624 0.033868234 0.032226548 0.018928741 0.079365627 -0.011329263 0.018543016 -0.003808959 0.007639675 -0.165671002 -0.041242533 0.084597471 0.112000624 -0.080509367 -0.041867641 0.011664184 0.007840026 0.003538489 -0.007656599 0.002916686 0.031685383 -0.003431855 -0.006303633 0.002453545 0.012976434 -0.001013871 0.002667380 0.010336237 -0.001363961 0.005148106 0.009197976 -0.001660591 -0.008124087 -0.012472817 -0.016440667 0.000911912 -0.006278324 -0.000788116 0.005976696 0.001511399 -0.001936424 -0.003916999 0.003522434 -0.000128137 -0.002631165 -0.002594167 0.003963873 0.004589007 -0.003431915 -0.006272319 -0.003025232 0.004224104 -0.008939784 -0.000391559 -0.004604958 0.003491766 -0.014546982 -0.013354243 0.006981385 0.165671002 0.034919453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1044.69112469664 -1044.69115153908 -0.000026842436 -1044.69113685907 0.000014680002 -1044.69115236122 -0.000015502146 -1044.69115287961 -0.000000518387 -1044.69115306387 -0.000000184265 -1044.69115306848 -0.000000004610 -1044.69115306863 -0.000000000145 -1044.69115306864 -0.000000000014 -1044.69115306864 -0.000000000002 -1044.69115307 10 1.040787801968e+03 -4.287313045179e+03 1.288400383252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73182452. IVT= 92512 IEndB= 92512 NGot= 2818572288 MDV= 2747251697 LenX= 2747251697 LenY= 2747227540 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= 11935 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 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 -88.321827 -18.834166 -18.815802 -18.802303 -18.785429 -18.784974 -10.001514 -10.000303 -9.979963 -9.972684 -9.950449 -9.944864 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74107 1.22733 0.97813 1.00476 1.16299 0.54390 1.79823 1.79679 1.79489 0.20877 0.20789 0.21020 0.71712 0.71009 0.65973 0.47618 0.29761 0.47696 1.13228 0.85945 0.93723 0.90498 1.11710 1.00662 1.31629 0.35186 0.21146 0.48608 1.13266 0.85919 0.96528 0.95980 1.08132 1.30466 0.94933 0.37544 0.55583 0.38543 1.13230 0.85944 0.94956 0.89862 0.98594 1.17558 1.29613 0.21975 0.37955 0.51407 1.13288 0.85886 0.98334 1.01148 1.24365 0.89663 1.11769 0.50366 0.32714 0.43621 1.13289 0.85885 0.98430 1.01215 1.08660 1.00545 1.16368 0.42095 0.38082 0.45841 1.17438 0.81390 0.74472 0.61241 0.78217 0.92752 0.88300 -0.08076 -0.02684 0.25433 1.17428 0.81407 0.74564 0.54462 0.88924 0.95845 0.80107 -0.05174 0.18434 0.24361 1.17437 0.81401 0.76846 0.29314 0.83073 0.87179 0.85440 -0.01585 -0.08217 0.21785 1.17437 0.81409 0.75362 0.54596 0.94455 0.91111 0.76238 0.08674 0.02629 0.20681 1.17442 0.81399 0.77563 0.31921 0.80688 0.91969 0.81500 -0.01076 0.04786 0.19326 1.17433 0.81414 0.75145 0.53413 0.89697 0.94307 0.79059 -0.01268 0.15781 0.24408 1.17436 0.81431 0.74992 0.69341 0.98810 0.67142 0.97174 0.22308 0.05303 0.18425 0.50479 0.19755 0.50674 0.21000 0.50843 0.22233 0.51189 0.23829 0.51064 0.25180 0.51050 0.25097 0.47448 0.14470 0.46930 0.14230 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O O C C C C C C C H H H H H H H H 0.987343 -0.323358 -0.568943 -0.410935 -0.511539 -0.504101 -0.084835 -0.303565 0.273261 -0.225909 0.144817 -0.293898 -0.523616 0.297652 0.283254 0.269240 0.249823 0.237565 0.238521 0.380826 0.388397 0.00000 -1.72635698e+00 -7.43725951e-01 4.35481990e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3880 -1.8904 1.1069 4.9044 -81.8837 -78.3348 -88.3000 8.9348 10.0054 -0.7820 0.9558 4.5047 -5.4605 8.9348 10.0054 -0.7820 -59.2686 0.3193 22.7840 -26.5697 -44.9864 42.6499 -9.4463 -2.8539 13.9016 -10.9945 -2456.0316 -912.3203 -258.5879 52.7299 166.6010 163.4572 -39.7428 5.0072 -46.9162 -619.3106 -480.7709 -215.0362 -38.8916 31.9193 18.7261 0 -1044.6911531 5.201E-9 5.729E-5 0.710609,3.3491366,-4.0597455,6.642837,7.4387492,-0.5813953 C01 [X(C7H8O5S1)] -1.726357 -0.743726 0.435482 @ -0.000185484 0.000103332 0.000183153 0.000022718 -0.000017337 -0.000014678 -0.000018224 -0.000018897 -0.000086574 -0.000019143 -0.000009576 -0.000003091 0.000016496 -0.000155718 -0.000068530 0.000077801 0.000086194 -0.000070190 0.000221513 -0.000031184 0.000016740 -0.000054872 0.000021130 0.000009454 -0.000038036 -0.000062284 0.000004247 -0.000050046 0.000006874 0.000010707 0.000029080 0.000017687 -0.000004499 0.000011629 0.000008571 -0.000000591 -0.000022213 0.000059176 0.000001200 -0.000000600 -0.000013970 -0.000004350 0.000007476 0.000007146 0.000001235 -0.000003032 0.000003496 0.000006277 -0.000006704 0.000006025 -0.000003332 0.000023818 -0.000011268 0.000007881 0.000016298 -0.000021986 -0.000018240 -0.000016332 0.000006067 0.000015556 -0.000012143 0.000016521 0.000017624 196.1368999999999 AuxInfo=1/0/N:13,10,12,8,7,11,9,4,3,5,6,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SOOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;s1;s1;s1;s7;s2s8;s7;s4s9;s10s11;s2;s8;s10;s12;s13;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000004874 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H8O5S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.1368999999999 0 1 AuxInfo=1/0/N:13,10,12,8,7,11,9,4,3,5,6,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SOOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;s1;s1;s1;s7;s2s8;s7;s4s9;s10s11;s2;s8;s10;s12;s13;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32501.inp" -scrdir="/scratch/" chk=000004874-Freq.chk nprocshared=8 mem=21GB #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 000004874 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 (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| 0.000407 0.000088 0.020772 0.003730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.278473e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 913.4336827827 154 356 154 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 21 21 21 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 0 196.1368999999999 AuxInfo=1/0/N:13,10,12,8,7,11,9,4,3,5,6,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SOOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;s1;s1;s1;s7;s2s8;s7;s4s9;s10s11;s2;s8;s10;s12;s13;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.299882 0.000000 1.863259 5.830141 0.000000 6.011865 2.666181 6.510747 0.000000 1.619847 5.392708 2.823688 6.724054 0.000000 1.618151 6.534722 2.819476 6.762491 2.813694 0.000000 1.857180 3.733758 2.778783 4.154814 2.847816 2.865415 0.000000 2.794935 2.505048 3.536245 3.720970 3.095794 4.096480 1.409001 0.000000 4.096190 1.402652 4.706467 2.436346 4.481589 5.227682 2.395626 1.403726 0.000000 2.811252 4.231625 3.516418 3.707956 4.100197 3.164866 1.402616 2.487928 2.837364 0.000000 4.623835 2.362924 5.192209 1.388103 5.385090 5.416576 2.766740 2.461730 1.430646 2.440337 0.000000 4.121916 3.677685 4.705017 2.419434 5.232074 4.556180 2.410175 2.859736 2.464561 1.412465 1.407572 0.000000 5.523502 1.468779 6.022170 4.133757 5.198411 6.932223 4.327105 2.923815 2.457782 5.177323 3.720911 4.916505 0.000000 2.891320 2.839551 3.594908 4.631305 2.616621 4.379651 2.175367 1.093666 2.199527 3.463519 3.471869 3.952552 2.673688 0.000000 2.931718 5.324898 3.570515 4.606040 4.423642 2.729842 2.175535 3.468458 3.930381 1.093448 3.440701 2.191195 6.247531 4.347899 0.000000 5.000446 4.521349 5.508640 2.637099 6.217713 5.183238 3.415924 3.952237 3.446354 2.189694 2.158454 1.092886 5.854874 5.045267 2.550920 0.000000 6.622288 2.054537 7.077754 4.518789 6.261162 8.021112 5.384336 3.992936 3.334105 6.143338 4.416308 5.721927 1.098943 3.767957 7.228379 6.574396 0.000000 5.264294 2.127198 5.462868 4.655601 4.912632 6.786415 4.264249 2.905871 2.771160 5.237865 4.088679 5.152651 1.105788 2.466522 6.265803 6.135098 1.805905 0.000000 5.253149 2.127201 6.035024 4.653600 4.699907 6.609321 4.260443 2.906390 2.770157 5.233065 4.086744 5.147007 1.105777 2.458719 6.256190 6.128112 1.806023 1.812711 0.000000 2.362129 6.764651 1.001746 7.505520 3.066070 2.991257 3.671358 4.438522 5.666638 4.389175 6.177836 5.641070 6.853822 4.369184 4.291842 6.406339 7.908185 6.248602 6.799805 0.000000 6.397997 2.112559 6.887000 0.995192 6.902156 7.313885 4.571609 3.835546 2.436979 4.393189 1.953091 3.239190 3.512071 4.576474 5.375072 3.603242 3.713013 4.128467 4.127796 7.881702 0.000000 C7H8O5S 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 0 196.1368999999999 AuxInfo=1/0/N:13,10,12,8,7,11,9,4,3,5,6,2,1/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:21SOOOO1O1C3C3C3C3C3C3CHHHHHHHH/rB:;s1;;s1;s1;s1;s7;s2s8;s7;s4s9;s10s11;s2;s8;s10;s12;s13;s13;s13;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1920370 0.4250646 0.3427744 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= 4851 NPrTT= 24606 LenC2= 4410 LenP2D= 14841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.13D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1044.12586465494 -1043.87227144738 0.253593207556 -1044.08505125132 -0.212779803934 -1043.60353954780 0.481511703522 -1044.61342913824 -1.009889590441 -1044.44062997168 0.172799166553 -1044.57968183798 -0.139051866293 -1044.67485092757 -0.095169089592 -1044.69061609720 -0.015765169635 -1044.69106774968 -0.000451652478 -1044.69110855122 -0.000040801540 -1044.69111275388 -0.000004202662 -1044.69116371254 -0.000050958658 -1044.69116331315 0.000000399390 -1044.69116377896 -0.000000465808 -1044.69116385594 -0.000000076979 -1044.69116397263 -0.000000116690 -1044.69116397604 -0.000000003412 -1044.69116397705 -0.000000001012 -1044.69116397715 -0.000000000094 -1044.69116397714 0.000000000006 -1044.69116397714 0.000000000001 -1044.69116398 22 1.040787628211e+03 -4.287312603265e+03 1.288400128294e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182088. IVT= 92148 IEndB= 92148 NGot= 2818572288 MDV= 2747252061 LenX= 2747252061 LenY= 2747227904 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096361. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.11D-15 1.52D-09 XBig12= 4.16D+02 1.01D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.11D-15 1.52D-09 XBig12= 2.25D+02 3.15D+00. 63 vectors produced by pass 2 Test12= 8.11D-15 1.52D-09 XBig12= 7.64D-01 1.95D-01. 63 vectors produced by pass 3 Test12= 8.11D-15 1.52D-09 XBig12= 1.67D-03 5.47D-03. 55 vectors produced by pass 4 Test12= 8.11D-15 1.52D-09 XBig12= 2.62D-07 4.96D-05. 12 vectors produced by pass 5 Test12= 8.11D-15 1.52D-09 XBig12= 1.80D-11 7.94D-07. 3 vectors produced by pass 6 Test12= 8.11D-15 1.52D-09 XBig12= 4.49D-15 7.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 322 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.715 1.266 128.036 0.549 0.127 70.673 327.915 10.099 306.477 16.119 -3.137 155.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT596S 2017-04-14T16:40:48.000+02:00 -88.32183 -18.83416 -18.81580 -18.80231 -18.78544 -18.78499 -10.00151 -10.00031 -9.97997 -9.97269 -9.95045 -9.94487 -9.93707 -7.91232 -5.93193 -5.93093 -5.92949 -1.01699 -1.00406 -0.98935 -0.91758 -0.90122 -0.81942 -0.73387 -0.72208 -0.67687 -0.64740 -0.58657 -0.56909 -0.53115 -0.50701 -0.48140 -0.46925 -0.46388 -0.44530 -0.43085 -0.42068 -0.40756 -0.39611 -0.39311 -0.37121 -0.36764 -0.33259 -0.33062 -0.32696 -0.31698 -0.28647 -0.27595 -0.26565 -0.25954 -0.24788 -0.24713 -0.21808 -0.12133 -0.08390 -0.06270 -0.03397 -0.00826 0.00202 0.01171 0.04862 0.06393 0.06752 0.07844 0.09350 0.12320 0.12977 0.14163 0.14459 0.15773 0.16982 0.20501 0.20524 0.22451 0.23353 0.25253 0.25584 0.27994 0.28622 0.31339 0.32126 0.34239 0.34722 0.34940 0.36803 0.37341 0.38024 0.38709 0.39427 0.41690 0.43071 0.44340 0.44592 0.46815 0.48981 0.51748 0.52648 0.57175 0.58935 0.59528 0.59697 0.60622 0.61885 0.65496 0.66457 0.67344 0.69732 0.72367 0.75546 0.75751 0.78316 0.78594 0.79656 0.81236 0.83310 0.84359 0.87143 0.90286 0.93205 0.93277 0.95711 1.00126 1.01675 1.02237 1.03543 1.06189 1.09132 1.12924 1.16644 1.18906 1.27976 1.29821 1.38643 1.40025 1.58036 1.71593 1.75319 5.00870 5.04756 5.08321 7.30915 22.22644 22.48407 22.49833 22.55306 22.60937 22.66638 22.74670 41.35308 41.40871 41.44701 41.49960 41.52014 191.54225 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 S O O O O O C C C C C C C H H H H H H H H 0.987358 -0.323370 -0.568954 -0.410943 -0.511509 -0.504102 -0.084930 -0.303761 0.273374 -0.225929 0.144929 -0.293931 -0.523676 0.297722 0.283290 0.269264 0.249845 0.237570 0.238527 0.380827 0.388397 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O O O C C C C C C C 0.987358 -0.323370 -0.188126 -0.022546 -0.511509 -0.504102 -0.084930 -0.006039 0.273374 0.057361 0.144929 -0.024667 0.202267 0.00000 1.66866181e+00 8.02137464e-01 5.43266332e-01 1.66715360e+02 1.26611568e+00 1.28036124e+02 5.49169668e-01 1.27387653e-01 7.06726050e+01 -6.2888 -0.0016 0.0014 0.0019 5.5745 6.4445 28.9444 81.6047 93.9033 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 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