Gaussian 09 GINC-KIMIK2030 CBGUSER 000211314 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 156.09449999999998 0 1 AuxInfo=1/0/N:11,12,9,10,6,7,5,4,8,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.1/rA:20OOO1C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s1;s2s6;s2s3s5;s5;s4;s9;s10s11;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4260.inp" -scrdir="/scratch/" chk=000211314.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 000211314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 (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 2 2 3 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 4 6 7 8 8 5 10 8 9 7 13 14 15 16 11 17 12 18 12 19 20 1.3702 1.4484 1.4385 1.3923 1.21 1.4014 1.4201 1.4759 1.4228 1.5203 1.1076 1.1071 1.1085 1.1058 1.3837 1.097 1.3825 1.0894 1.4101 1.0883 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 4 7 1 1 5 4 4 8 1 1 1 7 7 13 2 2 2 6 6 15 2 2 3 5 5 11 4 4 12 9 9 12 10 10 11 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 8 5 10 10 8 9 9 7 13 14 13 14 14 6 15 16 15 16 16 3 5 5 11 17 17 12 18 18 12 19 19 11 20 20 119.9186 120.4729 128.5147 109.794 121.691 129.3011 116.9929 113.6693 110.8038 100.9804 108.5503 113.6155 112.2258 110.0212 109.1362 101.8716 109.6385 113.1312 112.6836 109.811 112.6828 121.9695 125.2929 121.826 117.9971 120.1765 119.4443 118.588 121.9674 119.8509 120.4342 119.7138 120.1846 120.1793 119.636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 6 6 4 4 4 8 8 8 7 7 1 1 10 10 1 1 5 5 4 4 9 9 4 4 8 8 1 1 1 13 13 13 14 14 14 5 5 17 17 4 4 18 18 9 9 19 19 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 4 4 6 6 6 7 7 7 8 8 5 5 5 5 10 10 10 10 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 5 10 7 13 14 6 15 16 3 5 8 9 8 9 12 18 12 18 2 3 2 3 11 17 11 17 2 15 16 2 15 16 2 15 16 12 19 12 19 11 20 11 20 10 20 10 20 0.7748 -179.4228 -51.6368 -172.317 72.0265 -58.6017 -178.4592 65.2627 176.1467 -6.4127 -1.6171 -179.2555 178.6013 0.963 179.9285 0.1207 -0.2532 179.939 31.3621 -151.5313 -150.9355 26.1711 -1.2427 178.5239 -179.2475 0.5191 94.4959 -152.8595 -27.55 -152.6432 -39.9986 85.3109 -27.0305 85.6141 -149.0764 0.8003 -179.5803 -178.9612 0.6581 -0.2355 179.9291 179.5655 -0.2698 -0.0347 179.8015 -179.6568 0.1794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3748 LenP2D= 13522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.09D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00483 0.01136 0.01500 0.01710 0.01836 0.01940 0.02005 0.02060 0.02072 0.02126 0.02172 0.02217 0.04763 0.05288 0.05706 0.05990 0.06992 0.10492 0.11621 0.11929 0.13130 0.15596 0.15996 0.16005 0.16235 0.18195 0.19321 0.21994 0.22705 0.24202 0.24809 0.24976 0.28310 0.30276 0.32782 0.32899 0.32992 0.33112 0.34059 0.34627 0.34875 0.35013 0.36563 0.37627 0.38968 0.40147 0.41256 0.42397 0.44030 0.46613 0.46957 0.48486 0.50137 0.94279 RFO step: Lambda=-2.56892621D-07. 1 2 3 0.00137908 0.00000210 0.00000000 0.00000249 0.00000197 0.00000197 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 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.65038 2.77369 2.78395 2.66264 2.36333 2.70746 2.68656 2.85192 2.70837 2.88504 2.08282 2.09385 2.08166 2.09168 2.64685 2.06787 2.64848 2.06720 2.68030 2.06764 2.06964 2.10506 2.11441 2.23981 1.94462 2.09858 2.27729 2.04059 1.96488 1.96126 1.80720 1.92404 1.94569 1.91740 1.90531 1.94364 1.80683 1.93495 1.93527 1.93357 1.90575 2.02605 2.12557 2.13018 2.14138 2.03601 2.10578 2.11420 2.04704 2.12191 2.08139 2.09603 2.10577 2.08988 2.08914 2.10414 -0.01125 -3.13310 -0.84876 -2.95064 1.29639 -1.03692 -3.11722 1.12448 -3.12570 -0.03955 0.01116 -3.09645 3.13147 0.02387 3.11840 -0.01381 -0.00527 -3.13748 0.45365 -2.74670 -2.72076 0.36207 -0.02876 3.10760 3.14082 -0.00600 1.59308 -2.68809 -0.56911 -2.67023 -0.66821 1.45077 -0.55580 1.44622 -2.71799 0.01419 -3.12872 -3.12197 0.01830 -0.01022 3.13994 3.12159 -0.01144 0.00591 3.13886 -3.13436 -0.00141 -0.00008 0.00006 -0.00008 0.00011 0.00005 0.00002 0.00002 0.00014 0.00004 0.00008 -0.00004 0.00001 -0.00003 0.00003 -0.00002 0.00000 -0.00007 0.00003 0.00009 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00003 0.00002 -0.00003 0.00000 -0.00010 -0.00002 0.00012 0.00000 -0.00003 0.00003 0.00003 -0.00007 0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00018 -0.00010 -0.00009 -0.00025 -0.00006 0.00003 0.00012 0.00004 0.00013 0.00009 -0.00007 0.00002 -0.00007 0.00002 -0.00010 0.00001 -0.00007 0.00000 0.00020 0.00003 0.00003 0.00041 0.00050 0.00016 -0.00026 0.00011 0.00005 -0.00010 0.00004 -0.00002 -0.00013 0.00014 0.00024 -0.00009 -0.00014 -0.00013 -0.00023 0.00006 0.00035 -0.00001 -0.00004 -0.00003 -0.00013 0.00014 0.00004 -0.00004 0.00000 -0.00008 -0.00004 0.00012 0.00000 0.00004 -0.00004 0.00003 0.00006 -0.00009 0.00061 0.00014 0.00030 0.00011 0.00027 -0.00146 -0.00167 -0.00152 0.00224 0.00255 -0.00023 -0.00005 0.00028 0.00045 0.00011 0.00019 -0.00032 -0.00024 -0.00177 -0.00145 -0.00193 -0.00162 -0.00024 0.00000 -0.00010 0.00014 -0.00073 -0.00088 -0.00070 -0.00075 -0.00091 -0.00073 -0.00083 -0.00098 -0.00081 -0.00011 -0.00010 -0.00036 -0.00036 -0.00005 0.00021 -0.00013 0.00013 0.00026 0.00000 0.00025 -0.00001 0.00000 0.00010 -0.00012 0.00018 0.00010 0.00001 0.00004 0.00024 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00000 -0.00010 0.00004 -0.00001 -0.00001 0.00000 0.00023 -0.00007 0.00017 0.00003 -0.00022 0.00000 0.00004 -0.00005 -0.00014 0.00006 0.00006 -0.00008 -0.00009 0.00022 -0.00008 0.00013 0.00026 -0.00018 -0.00020 0.00009 -0.00026 0.00012 0.00017 0.00009 -0.00025 0.00016 0.00023 -0.00035 0.00011 -0.00007 0.00018 -0.00011 -0.00006 0.00012 -0.00005 0.00055 0.00137 0.00015 0.00029 -0.00002 -0.00183 -0.00166 -0.00196 0.00189 0.00260 -0.00004 -0.00002 -0.00092 -0.00090 -0.00027 -0.00039 0.00047 0.00035 -0.00183 -0.00110 -0.00185 -0.00112 0.00061 0.00020 0.00063 0.00021 -0.00002 -0.00001 -0.00015 -0.00009 -0.00008 -0.00022 0.00007 0.00007 -0.00007 0.00013 -0.00008 0.00056 0.00035 0.00031 -0.00032 0.00043 -0.00020 -0.00060 0.00003 -0.00039 0.00025 -0.00019 -0.00001 -0.00021 -0.00006 0.00004 0.00004 0.00016 0.00027 0.00015 0.00005 -0.00007 0.00002 -0.00008 0.00006 -0.00012 0.00001 -0.00018 0.00004 0.00019 0.00002 0.00003 0.00064 0.00043 0.00033 -0.00023 -0.00011 0.00006 -0.00005 -0.00001 -0.00017 -0.00007 0.00020 0.00016 -0.00018 0.00008 -0.00021 -0.00010 0.00032 0.00017 -0.00020 0.00005 -0.00028 0.00000 0.00032 0.00013 -0.00029 0.00016 0.00015 -0.00039 0.00024 -0.00007 0.00022 -0.00015 -0.00004 0.00018 -0.00014 0.00117 0.00152 0.00045 0.00039 0.00025 -0.00329 -0.00333 -0.00348 0.00413 0.00514 -0.00027 -0.00007 -0.00065 -0.00045 -0.00016 -0.00020 0.00015 0.00011 -0.00360 -0.00255 -0.00379 -0.00274 0.00037 0.00020 0.00053 0.00036 -0.00075 -0.00089 -0.00086 -0.00084 -0.00099 -0.00095 -0.00076 -0.00091 -0.00087 0.00003 -0.00018 0.00020 -0.00001 0.00026 -0.00011 0.00030 -0.00007 -0.00034 0.00003 -0.00013 0.00024 2.65020 2.77369 2.78374 2.66258 2.36337 2.70750 2.68672 2.85219 2.70852 2.88509 2.08275 2.09387 2.08158 2.09175 2.64673 2.06788 2.64830 2.06724 2.68049 2.06766 2.06966 2.10570 2.11484 2.24015 1.94440 2.09847 2.27735 2.04054 1.96487 1.96110 1.80712 1.92425 1.94585 1.91722 1.90538 1.94342 1.80673 1.93527 1.93544 1.93337 1.90580 2.02577 2.12558 2.13050 2.14152 2.03572 2.10594 2.11435 2.04665 2.12215 2.08132 2.09625 2.10561 2.08984 2.08932 2.10400 -0.01008 -3.13158 -0.84831 -2.95025 1.29664 -1.04021 -3.12055 1.12101 -3.12157 -0.03441 0.01089 -3.09652 3.13083 0.02341 3.11824 -0.01401 -0.00512 -3.13737 0.45005 -2.74925 -2.72455 0.35933 -0.02840 3.10779 3.14135 -0.00565 1.59234 -2.68898 -0.56996 -2.67106 -0.66920 1.44982 -0.55656 1.44531 -2.71886 0.01422 -3.12891 -3.12176 0.01830 -0.00996 3.13983 3.12188 -0.01151 0.00556 3.13889 -3.13449 -0.00117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000035 0.006772 0.001379 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.801953e-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 2 2 3 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 4 6 7 8 8 5 10 8 9 7 13 14 15 16 11 17 12 18 12 19 20 1.4025 1.4678 1.4732 1.409 1.2506 1.4327 1.4217 1.5092 1.4332 1.5267 1.1022 1.108 1.1016 1.1069 1.4007 1.0943 1.4015 1.0939 1.4184 1.0941 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 4 7 1 1 5 4 4 8 1 1 1 7 7 13 2 2 2 6 6 15 2 2 3 5 5 11 4 4 12 9 9 12 10 10 11 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 8 5 10 10 8 9 9 7 13 14 13 14 14 6 15 16 15 16 16 3 5 5 11 17 17 12 18 18 12 19 19 11 20 20 120.6112 121.1466 128.3319 111.4188 120.2399 130.4794 116.9173 112.5791 112.3721 103.5447 110.2394 111.4799 109.8591 109.166 111.3621 103.5238 110.8646 110.8825 110.7853 109.1913 116.0841 121.7863 122.0503 122.6923 116.6548 120.6522 121.1348 117.2866 121.5764 119.2547 120.0937 120.6515 119.7411 119.6987 120.5584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 6 6 4 4 4 8 8 8 7 7 1 1 10 10 1 1 5 5 4 4 9 9 4 4 8 8 1 1 1 13 13 13 14 14 14 5 5 17 17 4 4 18 18 9 9 19 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 4 4 6 6 6 7 7 7 8 8 5 5 5 5 10 10 10 10 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 5 10 7 13 14 6 15 16 3 5 8 9 8 9 12 18 12 18 2 3 2 3 11 17 11 17 2 15 16 2 15 16 2 15 16 12 19 12 19 11 20 11 20 10 20 10 -0.6444 -179.5132 -48.6305 -169.0591 74.2777 -59.4113 -178.6033 64.4282 -179.0896 -2.2662 0.6392 -177.4136 179.4203 1.3675 178.671 -0.7914 -0.3019 -179.7643 25.992 -157.3743 -155.8883 20.7454 -1.6481 178.0521 179.9559 -0.3439 91.2769 -154.0162 -32.6075 -152.9926 -38.2857 83.1229 -31.8449 82.862 -155.7293 0.813 -179.2627 -178.8755 1.0488 -0.5854 179.9054 178.8538 -0.6554 0.3384 179.8433 -179.5854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:11,12,9,10,6,7,5,4,8,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.1/rA:20OOO1C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s1;s2s6;s2s3s5;s5;s4;s9;s10s11;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.201598 0.000000 4.333613 2.168432 0.000000 1.370208 3.161983 3.662529 0.000000 2.496573 2.508558 2.388715 1.401400 0.000000 1.448415 2.411326 4.018864 2.440311 2.969600 0.000000 2.444036 1.438539 3.499414 2.910933 2.906663 1.520279 0.000000 3.190392 1.392331 1.210017 2.600440 1.475888 2.948302 2.457532 0.000000 3.726566 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|20 H 1S|2S 1.13227 0.85937 0.94407 0.88837 0.99664 1.16157 1.29934 0.15459 0.34510 0.45716 1.13236 0.85927 0.95277 0.87265 1.14745 1.05457 1.23996 0.31579 0.21246 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-11.3078 0.4889 1.8103 7.7081 -6.3254 -1.3827 -11.3078 0.4889 1.8103 22.8660 14.0963 8.3012 17.8253 26.1853 -2.0464 -10.1908 0.0318 -3.7501 0.6391 -1297.2258 -835.1675 -131.7890 -47.1035 -6.6022 -37.2415 9.9477 -4.6155 -11.2419 -350.0218 -269.7969 -163.0976 -0.8742 -0.2925 -0.1650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:11,12,9,10,6,7,5,4,8,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.1/rA:20OOO1C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s1;s2s6;s2s3s5;s5;s4;s9;s10s11;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.268400 0.000000 4.475643 2.258083 0.000000 1.402523 3.224493 3.751255 0.000000 2.551928 2.550120 2.417604 1.432726 0.000000 1.467776 2.477833 4.208357 2.493580 3.041751 0.000000 2.488169 1.473201 3.617546 2.971871 2.966458 1.526695 0.000000 3.282681 1.409007 1.250621 2.671636 1.509173 3.055788 2.510558 0.000000 3.789910 3.732073 2.768873 2.442529 1.433209 4.462956 4.325513 2.447991 0.000000 2.333341 4.618050 4.870270 1.421664 2.474962 3.716854 4.302052 3.928480 2.798126 0.000000 4.229812 4.980398 4.159603 2.840276 2.486856 5.244355 5.323303 3.779549 1.400654 2.438903 0.000000 3.652840 5.340046 5.041311 2.458823 2.868133 4.937157 5.309580 4.363735 2.432132 1.401515 1.418356 0.000000 2.031486 3.395192 5.280081 3.331518 4.084844 1.102179 2.185844 4.134532 5.487012 4.352855 6.158845 5.677663 0.000000 2.123040 2.547842 3.957949 2.904876 3.209273 1.108017 2.169747 3.000574 4.581678 4.149296 5.454584 5.273586 1.801216 0.000000 3.399055 2.035378 4.292247 4.053336 4.031883 2.177885 1.101567 3.351586 5.369490 5.364922 6.410184 6.404270 2.418702 2.673805 0.000000 2.586116 2.134719 4.002312 2.879676 2.974823 2.180667 1.106871 2.861379 4.184580 4.020425 5.035106 4.962148 2.695423 3.065000 1.800066 0.000000 4.689473 3.890169 2.349191 3.421200 2.158390 5.135762 4.784906 2.537830 1.094268 3.892044 2.173031 3.431945 6.206411 5.146384 5.737277 4.712962 0.000000 2.458110 5.311793 5.836344 2.154925 3.446504 3.925612 4.735475 4.816330 3.891508 1.093917 3.442613 2.183234 4.304396 4.435237 5.717511 4.439380 4.985097 0.000000 5.323088 5.881404 4.771222 3.934378 3.471506 6.323441 6.333627 4.613067 2.166993 3.434276 1.094149 2.188893 7.250017 6.498521 7.405527 6.016854 2.507229 4.356955 0.000000 4.497407 6.421811 6.104518 3.446632 3.963277 5.866753 6.314792 5.458045 3.429501 2.164408 2.188776 1.095205 6.512494 6.227348 7.398205 5.909523 4.346602 2.517033 2.532989 0.000000 1.4800670 0.9012980 0.5857906 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3738 LenP2D= 13439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.37D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -572.482229780928 -572.397101342978 0.085128437950 -572.605590188218 -0.208488845240 -572.641361797709 -0.035771609492 -572.683757769144 -0.042395971435 -572.687534894720 -0.003777125577 -572.687800221417 -0.000265326697 -572.687842128876 -0.000041907459 -572.687847812528 -0.000005683652 -572.687953127932 -0.000105315404 -572.687953076678 0.000000051254 -572.687953338586 -0.000000261909 -572.687953416515 -0.000000077929 -572.687953429187 -0.000000012672 -572.687953430247 -0.000000001060 -572.687953430343 -0.000000000096 -572.687953430351 -0.000000000007 -572.687953430349 0.000000000002 -572.687953430 18 5.707038362482e+02 -2.715769293840e+03 8.837134847762e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.29274911e-01 1.56213548e+00 -4.01536308e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.003592015 0.014474595 0.003694841 -0.010023109 -0.003622338 -0.004011786 0.008445419 -0.065242443 0.021441345 0.015231597 0.015746935 -0.001953408 0.004071768 -0.007864873 -0.001790719 -0.004125520 0.017894760 0.000103162 -0.014258468 0.004153489 -0.004410026 -0.010394586 0.033178348 -0.010405739 -0.003736218 -0.012108787 0.000261176 -0.002524845 -0.001220399 0.000170671 0.010631478 -0.003524137 -0.000918499 0.013808180 0.000343028 -0.001140699 -0.005189156 -0.005675801 0.000401047 -0.005674488 -0.001777819 -0.001858158 0.005081406 0.006272880 0.000078120 0.000067346 0.006408478 0.000032629 -0.001380769 0.001899334 0.000604442 -0.001437599 0.002388761 0.000481168 0.002658147 -0.003160911 -0.000804393 0.002341435 0.001436902 0.000024826 0.065242443 0.011792379 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -572.698205656334 -572.698273711760 -0.000068055426 -572.698273096425 0.000000615335 -572.698274299481 -0.000001203056 -572.698346011925 -0.000071712444 -572.698345483305 0.000000528620 -572.698346247512 -0.000000764207 -572.698346256962 -0.000000009449 -572.698346287331 -0.000000030370 -572.698346288086 -0.000000000755 -572.698346288108 -0.000000000022 -572.698346288109 -0.000000000001 -572.698346288 12 5.700373489806e+02 -2.693288901065e+03 8.729195017077e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -18.814501 -18.809071 -18.755193 -10.035832 -9.993555 -9.981023 -9.979440 -9.943091 -9.926667 -9.921896 -9.920106 -9.916151 -1.009873 -0.990993 -0.935942 -0.795717 -0.730727 -0.708658 -0.681643 -0.632297 -0.576709 -0.559823 -0.533234 -0.504202 -0.467232 -0.464182 -0.440324 -0.424602 -0.412087 -0.399726 -0.391835 -0.380589 -0.368469 -0.351056 -0.343418 -0.336941 -0.310984 -0.298204 -0.288876 -0.258544 -0.245257 -0.226392 -0.213909 -0.087557 -0.047634 -0.010403 0.029013 0.038032 0.080212 0.082922 0.091414 0.102022 0.124224 0.127967 0.131667 0.137371 0.160294 0.168834 0.181385 0.195462 0.209787 0.211484 0.237107 0.238888 0.245493 0.254191 0.270993 0.273649 0.279187 0.285745 0.299424 0.316762 0.321594 0.333139 0.353811 0.357152 0.366487 0.370915 0.377470 0.384669 0.405070 0.415368 0.425079 0.433024 0.449911 0.467677 0.476631 0.485150 0.508001 0.551252 0.592347 0.603906 0.620359 0.631277 0.666133 0.701278 0.703890 0.757164 0.789000 0.799025 0.840479 0.861837 0.867955 0.877173 0.892986 0.920895 0.954751 0.971284 0.982719 1.037009 1.049115 1.071650 1.083751 1.110632 1.123691 1.134379 1.187137 1.211510 1.237310 1.319388 1.457345 1.621406 1.745203 1.774789 22.252378 22.442996 22.479136 22.542012 22.551066 22.565450 22.649029 22.655499 22.756284 41.488123 41.542237 41.562133 29.115694 29.115293 29.116915 15.957180 15.956497 15.957996 15.958067 15.954856 15.955848 15.954522 15.954094 15.955452 2.455945 2.569447 2.737645 1.562864 1.679150 1.662890 1.789915 1.779061 1.540884 1.561110 1.794695 1.323830 1.679170 1.304693 1.238552 1.387356 1.430375 1.464686 1.324589 1.560677 2.105361 1.494780 1.574781 1.547339 1.912924 1.592145 2.186901 2.157289 1.615414 2.317205 1.714586 1.829954 1.543917 1.938445 2.164728 2.117659 1.554346 1.610230 1.272325 1.615250 1.675044 1.383557 1.797453 1.311487 1.388019 1.717252 1.685192 2.115667 1.233276 1.666656 1.155771 1.592024 1.430870 1.240601 1.595291 1.721853 1.993271 1.224170 1.610007 1.371480 1.625122 2.067666 1.610444 1.753359 1.915240 1.645579 2.041805 1.905726 1.865311 2.063585 1.983511 2.047468 2.498132 1.721728 1.869139 2.151679 1.607955 2.697516 2.100125 3.226023 2.058408 2.080495 2.398186 2.893216 2.565419 2.583316 2.664353 2.711619 2.846482 2.849639 2.717384 2.804372 2.837771 2.836070 2.842097 2.929411 2.877722 2.867337 2.712966 2.816443 2.800130 2.708846 2.943201 2.825494 2.737216 2.904737 2.653490 2.790653 2.934446 4.959236 5.382437 5.463578 57.411794 57.407377 57.403819 57.400212 57.393709 57.392545 57.396827 57.394341 57.381828 105.850461 105.841704 105.840469 5.700373489806D+02 PT677.600S 2017-11-19T20:54:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C H H H H H H H H -0.238479 -0.202059 -0.197856 0.266012 0.078761 -0.345759 -0.343414 0.162594 -0.341895 -0.369779 -0.251270 -0.196578 0.233302 0.247981 0.241897 0.242175 0.272445 0.263445 0.240362 0.238116 0.00000 -9.98102 -9.97944 -9.94309 -9.92667 -9.92190 -9.92011 -9.91615 -1.00987 -0.99099 -0.93594 -0.79572 -0.73073 -0.70866 -0.68164 -0.63230 -0.57671 -0.55982 -0.53323 -0.50420 -0.46723 -0.46418 -0.44032 -0.42460 -0.41209 -0.39973 -0.39183 -0.38059 -0.36847 -0.35106 -0.34342 -0.33694 -0.31098 -0.29820 -0.28888 -0.25854 -0.24526 -0.22639 -0.21391 -0.08756 -0.04763 -0.01040 0.02901 0.03803 0.08021 0.08292 0.09141 0.10202 0.12422 0.12797 0.13167 0.13737 0.16029 0.16883 0.18139 0.19546 0.20979 0.21148 0.23711 0.23889 0.24549 0.25419 0.27099 0.27365 0.27919 0.28575 0.29942 0.31676 0.32159 0.33314 0.35381 0.35715 0.36649 0.37092 0.37747 0.38467 0.40507 0.41537 0.42508 0.43302 0.44991 0.46768 0.47663 0.48515 0.50800 0.55125 0.59235 0.60391 0.62036 0.63128 0.66613 0.70128 0.70389 0.75716 0.78900 0.79903 0.84048 0.86184 0.86796 0.87717 0.89299 0.92090 0.95475 0.97128 0.98272 1.03701 1.04912 1.07165 1.08375 1.11063 1.12369 1.13438 1.18714 1.21151 1.23731 1.31939 1.45735 1.62141 1.74520 1.77479 22.25238 22.44300 22.47914 22.54201 22.55107 22.56545 22.64903 22.65550 22.75628 41.48812 41.54224 41.56213 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 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 -18.81450 -18.80907 -18.75519 -10.03583 -9.99356 -9.98102 -9.97944 -9.94309 -9.92667 -9.92190 -9.92011 -9.91615 -1.00987 -0.99099 -0.93594 -0.79572 -0.73073 -0.70866 -0.68164 -0.63230 -0.57671 -0.55982 -0.53323 -0.50420 -0.46723 -0.46418 -0.44032 -0.42460 -0.41209 -0.39973 -0.39183 -0.38059 -0.36847 -0.35106 -0.34342 -0.33694 -0.31098 -0.29820 -0.28888 -0.25854 -0.24526 -0.22639 -0.21391 -0.08756 -0.04763 -0.01040 0.02901 0.03803 0.08021 0.08292 0.09141 0.10202 0.12422 0.12797 0.13167 0.13737 0.16029 0.16883 0.18139 0.19546 0.20979 0.21148 0.23711 0.23889 0.24549 0.25419 0.27099 0.27365 0.27919 0.28575 0.29942 0.31676 0.32159 0.33314 0.35381 0.35715 0.36649 0.37092 0.37747 0.38467 0.40507 0.41537 0.42508 0.43302 0.44991 0.46768 0.47663 0.48515 0.50800 0.55125 0.59235 0.60391 0.62036 0.63128 0.66613 0.70128 0.70389 0.75716 0.78900 0.79903 0.84048 0.86184 0.86796 0.87717 0.89299 0.92090 0.95475 0.97128 0.98272 1.03701 1.04912 1.07165 1.08375 1.11063 1.12369 1.13438 1.18714 1.21151 1.23731 1.31939 1.45735 1.62141 1.74520 1.77479 22.25238 22.44300 22.47914 22.54201 22.55107 22.56545 22.64903 22.65550 22.75628 41.48812 41.54224 41.56213 0.58055 -0.00013 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.04299 -0.11555 -0.01296 0.01872 0.01612 0.00597 -0.03313 0.01270 -0.00990 0.02733 0.01069 0.01073 -0.00211 0.01759 0.00831 0.00942 0.00902 0.00138 -0.00220 -0.00470 0.00984 -0.01567 0.01247 0.02188 -0.01951 0.01494 0.01551 0.00777 0.00028 -0.00372 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|20 H 1S|2S 1.13233 0.85935 0.94555 0.89939 0.98334 1.14977 1.29957 0.17021 0.35391 0.46396 1.13241 0.85926 0.95408 0.88385 1.13651 1.04111 1.23890 0.31451 0.22452 0.42972 1.13254 0.85914 0.97726 0.86196 1.30089 1.04566 1.02611 0.45107 0.21403 0.36018 1.17448 0.81386 0.77448 0.33880 0.86601 0.85351 0.80158 -0.06582 -0.01135 0.18716 1.17429 0.81404 0.74517 0.44547 0.89030 0.89050 0.84243 -0.00667 -0.14817 0.26881 1.17440 0.81416 0.75021 0.60719 0.69410 0.96541 0.93810 0.05957 0.19296 0.12850 1.17438 0.81422 0.74890 0.61079 0.98295 0.70223 0.91631 0.22311 0.04267 0.11298 1.17460 0.81393 0.80011 0.25386 0.83678 0.86338 0.74858 0.12927 0.04962 0.15262 1.17443 0.81400 0.75810 0.57334 0.91072 0.95466 0.73117 0.02150 0.17120 0.21948 1.17434 0.81408 0.75084 0.54754 0.89579 0.94731 0.78615 0.03952 0.16577 0.24298 1.17438 0.81417 0.75193 0.53176 0.93031 0.91674 0.77207 0.08445 0.02817 0.24632 1.17444 0.81413 0.75986 0.52517 0.94118 0.91900 0.73619 0.12526 -0.02833 0.23411 0.51237 0.25424 0.50841 0.24821 0.51127 0.24679 0.50869 0.24966 0.50923 0.21364 0.51068 0.23163 0.51464 0.24746 0.51503 0.24791 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C H H H H H H H H -0.257389 -0.214880 -0.228849 0.267290 0.083833 -0.324613 -0.328549 0.177267 -0.328591 -0.364336 -0.250311 -0.201007 0.233384 0.243386 0.241939 0.241650 0.277131 0.257686 0.237894 0.237065 0.00000 3.30973586e-01 1.64002180e+00 -3.67602192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8413 4.1685 -0.9344 4.3540 -59.0174 -75.4410 -69.9537 -11.8851 0.4321 1.1379 9.1200 -7.3036 -1.8164 -11.8851 0.4321 1.1379 18.8410 19.2065 9.5803 16.6448 28.6230 -1.1612 -11.3635 0.3559 -2.4312 1.5189 -1321.2025 -891.5712 -126.0877 -48.1980 -9.6972 -36.9613 2.2288 -7.7965 -15.2954 -357.6408 -277.2608 -168.3465 -3.6761 -2.2630 2.1261 0 -572.6983463 8.687E-9 6.844E-5 6.780494,-5.4300639,-1.3504301,-8.8362491,0.3212456,0.8459862 C01 [X(C9H8O3)] 0.3309736 1.6400218 -0.3676022 @ 0.000108294 -0.000040429 -0.000068189 -0.000151576 0.000123589 0.000071594 -0.000086922 -0.000051701 -0.000028738 -0.000111152 0.000115984 0.000009910 0.000086296 0.000084748 -0.000030915 -0.000060591 0.000088028 0.000090044 -0.000047408 -0.000161261 -0.000077011 0.000105738 -0.000085267 0.000018729 0.000092603 0.000004335 -0.000000124 0.000123134 -0.000117023 0.000001222 -0.000053420 -0.000117479 -0.000010668 -0.000053606 0.000148057 0.000035558 0.000044289 -0.000028482 0.000000644 -0.000019687 -0.000018089 -0.000003260 0.000030657 -0.000038303 -0.000011427 0.000026123 0.000046668 -0.000008143 -0.000026964 0.000006859 0.000007793 -0.000045612 0.000034463 0.000006709 0.000024933 0.000016065 -0.000003139 0.000014867 -0.000010763 -0.000000590 156.09449999999998 AuxInfo=1/0/N:11,12,9,10,6,7,5,4,8,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.1/rA:20OOO1C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s1;s2s6;s2s3s5;s5;s4;s9;s10s11;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000211314 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:11,12,9,10,6,7,5,4,8,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.1/rA:20OOO1C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s1;s2s6;s2s3s5;s5;s4;s9;s10s11;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22149.inp" -scrdir="/scratch/" chk=000211314-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 000211314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 (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| 0.000192 0.000062 0.009108 0.002703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.194550e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 677.6337198625 136 320 136 43 43 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:11,12,9,10,6,7,5,4,8,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.1/rA:20OOO1C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s1;s2s6;s2s3s5;s5;s4;s9;s10s11;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.268400 0.000000 4.475643 2.258084 0.000000 1.402522 3.224493 3.751256 0.000000 2.551927 2.550120 2.417604 1.432726 0.000000 1.467776 2.477833 4.208358 2.493581 3.041752 0.000000 2.488169 1.473201 3.617546 2.971871 2.966458 1.526695 0.000000 3.282680 1.409007 1.250622 2.671635 1.509173 3.055788 2.510557 0.000000 3.789909 3.732072 2.768872 2.442529 1.433209 4.462956 4.325512 2.447991 0.000000 2.333341 4.618050 4.870270 1.421664 2.474962 3.716854 4.302051 3.928480 2.798126 0.000000 4.229811 4.980398 4.159603 2.840275 2.486855 5.244355 5.323302 3.779549 1.400654 2.438902 0.000000 3.652840 5.340047 5.041311 2.458823 2.868133 4.937157 5.309580 4.363735 2.432132 1.401515 1.418356 0.000000 2.031486 3.395192 5.280081 3.331518 4.084844 1.102179 2.185844 4.134532 5.487012 4.352856 6.158844 5.677663 0.000000 2.123041 2.547842 3.957949 2.904876 3.209273 1.108018 2.169747 3.000574 4.581677 4.149296 5.454584 5.273586 1.801216 0.000000 3.399055 2.035378 4.292247 4.053336 4.031883 2.177885 1.101568 3.351586 5.369490 5.364922 6.410184 6.404270 2.418702 2.673804 0.000000 2.586116 2.134719 4.002313 2.879677 2.974824 2.180667 1.106871 2.861378 4.184580 4.020426 5.035106 4.962148 2.695423 3.065000 1.800066 0.000000 4.689473 3.890170 2.349191 3.421200 2.158391 5.135763 4.784906 2.537830 1.094269 3.892044 2.173031 3.431946 6.206412 5.146384 5.737277 4.712963 0.000000 2.458110 5.311794 5.836345 2.154925 3.446504 3.925612 4.735474 4.816330 3.891508 1.093917 3.442613 2.183234 4.304396 4.435237 5.717511 4.439380 4.985098 0.000000 5.323087 5.881404 4.771221 3.934378 3.471506 6.323442 6.333626 4.613066 2.166993 3.434276 1.094149 2.188893 7.250017 6.498521 7.405527 6.016854 2.507228 4.356956 0.000000 4.497406 6.421811 6.104517 3.446631 3.963276 5.866753 6.314791 5.458044 3.429500 2.164407 2.188776 1.095204 6.512494 6.227348 7.398205 5.909523 4.346602 2.517033 2.532989 0.000000 C9H8O3 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 0 156.09449999999998 AuxInfo=1/0/N:11,12,9,10,6,7,5,4,8,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.1/rA:20OOO1C3C3CCC3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s1;s2s6;s2s3s5;s5;s4;s9;s10s11;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.4800670 0.9012981 0.5857906 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= 3916 NPrTT= 20376 LenC2= 3738 LenP2D= 13439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.37D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -572.492707643019 -572.348681605308 0.144026037711 -572.610701794753 -0.262020189445 -572.636587052756 -0.025885258003 -572.691417778727 -0.054830725971 -572.697811628412 -0.006393849685 -572.698209570131 -0.000397941719 -572.698257420105 -0.000047849974 -572.698267166620 -0.000009746515 -572.698376711051 -0.000109544431 -572.698376836678 -0.000000125627 -572.698376897922 -0.000000061244 -572.698376968409 -0.000000070487 -572.698377004160 -0.000000035751 -572.698377004911 -0.000000000751 -572.698377004954 -0.000000000042 -572.698377004956 -0.000000000002 -572.698377004960 -0.000000000005 -572.698377005 18 5.700372032933e+02 -2.693288808570e+03 8.729195084097e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690267. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.35D-15 1.59D-09 XBig12= 3.03D+02 1.19D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.35D-15 1.59D-09 XBig12= 1.04D+02 1.45D+00. 60 vectors produced by pass 2 Test12= 6.35D-15 1.59D-09 XBig12= 6.01D-01 7.80D-02. 60 vectors produced by pass 3 Test12= 6.35D-15 1.59D-09 XBig12= 3.24D-04 1.59D-03. 45 vectors produced by pass 4 Test12= 6.35D-15 1.59D-09 XBig12= 6.50D-08 2.85D-05. 9 vectors produced by pass 5 Test12= 6.35D-15 1.59D-09 XBig12= 5.36D-12 3.17D-07. 2 vectors produced by pass 6 Test12= 6.35D-15 1.59D-09 XBig12= 9.30D-16 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 296 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.101 4.282 117.014 2.732 -1.553 53.272 251.517 6.262 268.594 8.592 -8.718 83.175 (Enter /mnt/data/applications/G09/g09/l716.exe) PT683S 2017-11-19T20:57:10.000+01:00 -18.81450 -18.80907 -18.75519 -10.03583 -9.99356 -9.98103 -9.97944 -9.94309 -9.92667 -9.92190 -9.92011 -9.91615 -1.00987 -0.99099 -0.93594 -0.79572 -0.73073 -0.70866 -0.68164 -0.63230 -0.57671 -0.55982 -0.53324 -0.50420 -0.46723 -0.46419 -0.44033 -0.42460 -0.41209 -0.39972 -0.39183 -0.38059 -0.36847 -0.35106 -0.34342 -0.33694 -0.31098 -0.29820 -0.28888 -0.25854 -0.24526 -0.22639 -0.21391 -0.08756 -0.04763 -0.01040 0.02900 0.03803 0.08021 0.08291 0.09141 0.10202 0.12422 0.12797 0.13167 0.13737 0.16029 0.16884 0.18138 0.19546 0.20979 0.21148 0.23711 0.23889 0.24551 0.25421 0.27099 0.27364 0.27917 0.28575 0.29942 0.31676 0.32159 0.33314 0.35380 0.35716 0.36647 0.37092 0.37747 0.38467 0.40507 0.41539 0.42508 0.43302 0.44991 0.46768 0.47662 0.48514 0.50800 0.55126 0.59233 0.60391 0.62035 0.63130 0.66612 0.70127 0.70388 0.75716 0.78899 0.79902 0.84049 0.86184 0.86796 0.87718 0.89299 0.92090 0.95475 0.97129 0.98271 1.03701 1.04911 1.07165 1.08377 1.11065 1.12370 1.13438 1.18714 1.21152 1.23731 1.31938 1.45734 1.62141 1.74521 1.77479 22.25238 22.44299 22.47914 22.54201 22.55106 22.56545 22.64903 22.65550 22.75628 41.48812 41.54223 41.56213 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 O O O C C C C C C C C C H H H H H H H H -0.257370 -0.214864 -0.228867 0.267378 0.083735 -0.324703 -0.328531 0.177340 -0.328661 -0.364391 -0.250302 -0.200994 0.233384 0.243418 0.241934 0.241662 0.277165 0.257700 0.237902 0.237064 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.257370 -0.214864 -0.228867 0.267378 0.083735 0.152099 0.155065 0.177340 -0.051496 -0.106691 -0.012399 0.036070 0.00000 2.48313184e-01 -1.63974468e+00 4.28975440e-01 1.38100773e+02 4.28211250e+00 1.17013801e+02 2.73208717e+00 -1.55256903e+00 5.32716446e+01 -9.4254 -0.0007 -0.0004 0.0005 4.2781 6.6639 61.6015 101.8289 135.2154 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 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