Gaussian 09 GINC-KIMIK2065 CBGUSER 000104036 EM64L-G09RevD.01 29-Jul-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 216.1033999999999 0 1 AuxInfo=1/0/N:14,11,15,13,8,7,10,16,12,9,5,6,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28OOO1O1OO1CCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1s3;s9;s10;s2s4;s12;s10;s13;s5s6s15;s7;s7;s8;s8;s11;s11;s11;s13;s14;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1970.inp" -scrdir="/scratch/" chk=000104036.chk nprocshared=4 mem=3GB #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 000104036 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 6 7 7 7 8 8 9 10 10 11 11 11 12 13 13 14 14 15 15 7 9 8 12 9 12 16 28 16 8 17 18 19 20 10 11 14 21 22 23 13 15 24 25 26 16 27 1.4226 1.3648 1.4314 1.3606 1.223 1.2209 1.3508 0.981 1.2225 1.5166 1.0955 1.0962 1.0956 1.0961 1.4895 1.498 1.3411 1.095 1.095 1.0953 1.4804 1.3388 1.0845 1.0856 1.0849 1.477 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 8 16 1 1 1 8 8 17 2 2 2 7 7 19 1 1 3 9 9 11 10 10 10 21 21 22 2 2 4 12 12 15 10 10 25 13 13 16 5 5 6 1 2 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 12 28 8 17 18 17 18 18 7 19 20 19 20 20 3 10 10 11 14 14 21 22 23 22 23 23 4 13 13 15 24 24 25 26 26 16 27 27 6 15 15 116.0364 115.4466 112.0528 109.0355 109.7842 108.7422 109.8764 109.6891 109.6926 109.0479 109.6188 108.574 109.9807 109.798 109.7966 125.5376 109.9101 124.5522 120.3209 117.3122 122.3668 110.548 110.5483 111.9445 108.707 107.483 107.4745 126.9352 107.6112 125.4535 119.3183 118.6282 122.0535 120.8249 122.6799 116.4953 123.3975 120.9497 115.6527 124.1985 112.9987 122.8027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 12 12 12 8 8 28 28 1 1 1 17 17 17 18 18 18 1 1 3 3 9 9 9 14 14 14 9 9 11 11 2 2 4 4 12 12 24 24 13 13 27 27 1 1 1 1 1 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 7 7 7 9 9 8 8 8 12 12 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 8 17 18 3 10 7 19 20 4 13 6 15 2 19 20 2 19 20 2 19 20 11 14 11 14 21 22 23 21 22 23 25 26 25 26 15 24 15 24 16 27 16 27 5 6 5 6 179.9967 -59.5836 60.4305 0.0116 -179.9428 -179.9941 -59.5401 60.3998 0.0028 -179.8977 0.0404 179.9592 -60.8884 178.8802 57.9564 178.7487 58.5173 -62.4065 58.089 -62.1424 176.9338 -0.048 179.9539 179.9971 -0.0009 -60.2651 60.1526 179.9385 119.7328 -119.8495 -0.0636 179.9945 0.0027 -0.0035 -179.9953 179.8605 -0.0844 -0.0418 -179.9867 -179.9289 0.029 0.0141 179.9719 -179.9705 -0.0503 0.0696 179.9897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6086 LenP2D= 19700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.63D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00389 0.00790 0.00900 0.01025 0.01070 0.01191 0.01390 0.01407 0.01423 0.01990 0.02013 0.02144 0.02209 0.02342 0.02754 0.02863 0.02895 0.03003 0.05195 0.05417 0.05750 0.05781 0.05920 0.07217 0.07239 0.10507 0.11266 0.12996 0.13615 0.14409 0.15979 0.16000 0.16001 0.16007 0.16038 0.16066 0.16072 0.20638 0.21324 0.21971 0.22205 0.23075 0.24481 0.25000 0.25000 0.25000 0.25000 0.25032 0.25165 0.25588 0.27536 0.29780 0.32261 0.32701 0.33864 0.34020 0.34108 0.34178 0.34231 0.34242 0.34343 0.34519 0.34850 0.35278 0.35344 0.35426 0.35694 0.39074 0.41445 0.48125 0.51265 0.52481 0.53695 0.57309 0.57923 0.86184 0.94197 0.94542 RFO step: Lambda=-1.05324705D-06. 1 2 3 0.00248107 0.00000698 0.00000000 0.00000362 0.00000149 0.00000149 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.80400 2.65634 2.81328 2.64212 2.37313 2.37223 2.64901 1.88139 2.36957 2.86128 2.08975 2.08632 2.08943 2.08613 2.83315 2.86169 2.57389 2.08779 2.08746 2.08437 2.80580 2.57191 2.06965 2.06955 2.07009 2.80345 2.06913 2.01042 2.01652 1.90984 1.87692 1.90307 1.90942 1.93007 1.95313 1.89074 1.87879 1.89597 1.90385 1.93497 1.95411 1.89515 2.12920 1.93896 2.21501 2.07588 2.04254 2.16475 1.93874 1.93686 1.93239 1.85760 1.89725 1.89883 2.15509 1.91570 2.21240 2.11058 2.05814 2.11447 2.11708 2.10435 2.06175 2.11041 2.11467 2.05810 2.13977 1.92702 2.21638 -3.12051 -1.02711 1.03782 0.01661 -3.12107 -3.13915 -1.04281 1.02012 0.00886 -3.13371 -0.00175 -3.14081 -1.28871 2.92298 0.80362 2.91831 0.84682 -1.27255 0.80868 -1.26282 2.90100 0.00897 -3.13593 -3.12847 0.00982 -1.03999 1.02290 3.13341 2.10515 -2.11514 -0.00463 -3.13970 0.00041 -0.00160 3.13851 -3.13895 0.00405 0.00163 -3.13855 -3.14043 0.00102 -0.00029 3.14116 -3.14040 0.00387 0.00133 -3.13759 0.00004 -0.00005 0.00004 -0.00005 0.00007 0.00003 -0.00008 0.00001 0.00010 0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00007 0.00001 0.00001 0.00002 0.00001 0.00005 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00004 -0.00006 0.00002 0.00001 -0.00001 0.00001 0.00014 -0.00014 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00007 -0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00014 0.00014 -0.00015 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00008 -0.00008 0.00008 -0.00008 -0.00042 0.00001 -0.00047 0.00004 0.00000 -0.00003 -0.00023 -0.00018 -0.00004 0.00004 -0.00022 0.00021 -0.00019 0.00021 -0.00033 0.00012 0.00012 0.00000 0.00000 -0.00014 -0.00009 -0.00009 -0.00001 -0.00009 0.00000 -0.00020 0.00005 0.00045 0.00019 -0.00051 -0.00003 -0.00038 0.00038 -0.00052 0.00063 -0.00012 -0.00004 -0.00040 0.00027 -0.00041 0.00064 -0.00009 0.00069 -0.00046 -0.00023 -0.00024 0.00004 0.00020 0.00004 0.00008 0.00013 0.00004 -0.00014 -0.00016 0.00024 -0.00015 -0.00009 0.00005 0.00012 -0.00017 -0.00006 0.00011 -0.00005 0.00006 -0.00007 0.00002 0.00030 -0.00006 -0.00024 0.00061 -0.00024 -0.00038 0.00235 -0.00097 0.00158 0.00083 0.00065 0.00072 0.00071 0.00096 -0.00093 -0.00028 0.00046 0.00041 0.00048 0.00123 0.00118 0.00056 0.00130 0.00125 0.00186 0.00186 -0.00165 -0.00165 0.00012 0.00025 0.00019 0.00011 0.00024 0.00018 0.00011 -0.00028 0.00011 -0.00027 0.00008 -0.00015 0.00007 -0.00016 -0.00018 -0.00011 0.00006 0.00013 0.00105 -0.00094 0.00097 -0.00102 0.00040 -0.00049 0.00049 -0.00050 -0.00029 -0.00028 -0.00018 0.00015 -0.00002 0.00046 0.00026 -0.00015 0.00022 -0.00017 0.00081 -0.00006 -0.00017 0.00008 0.00005 0.00036 0.00075 0.00001 0.00012 0.00025 0.00007 0.00070 0.00012 -0.00031 0.00008 0.00128 -0.00028 0.00053 -0.00031 0.00067 -0.00104 0.00044 -0.00034 0.00049 -0.00011 0.00053 -0.00098 0.00042 -0.00056 0.00033 0.00024 0.00043 0.00003 -0.00047 0.00012 0.00006 -0.00029 0.00010 -0.00001 0.00003 0.00002 -0.00003 0.00001 -0.00032 -0.00016 0.00048 0.00004 0.00033 -0.00037 0.00017 0.00004 -0.00021 0.00010 -0.00031 0.00022 -0.00042 0.00052 0.00119 0.00084 -0.00285 -0.00337 -0.00265 -0.00192 -0.00115 -0.00075 0.00090 -0.00104 0.00066 -0.00004 -0.00028 -0.00020 -0.00089 -0.00113 -0.00053 -0.00122 -0.00146 0.00140 0.00131 -0.00251 -0.00260 -0.00061 -0.00037 -0.00048 -0.00051 -0.00026 -0.00038 0.00021 0.00050 0.00011 0.00040 -0.00024 0.00013 0.00018 0.00055 0.00042 0.00023 0.00004 -0.00015 0.00087 -0.00118 0.00106 -0.00099 -0.00001 -0.00048 0.00002 -0.00046 -0.00029 -0.00031 -0.00041 -0.00002 -0.00006 0.00050 0.00004 0.00007 0.00003 0.00004 0.00048 0.00006 -0.00005 0.00007 0.00006 0.00022 0.00066 -0.00008 0.00011 0.00016 0.00007 0.00050 0.00017 0.00014 0.00027 0.00077 -0.00031 0.00015 0.00007 0.00016 -0.00040 0.00033 -0.00038 0.00009 0.00017 0.00012 -0.00033 0.00034 0.00013 -0.00013 0.00001 0.00020 0.00007 -0.00027 0.00016 0.00014 -0.00016 0.00014 -0.00015 -0.00013 0.00026 -0.00018 -0.00008 -0.00027 -0.00003 0.00031 -0.00003 0.00044 -0.00041 0.00022 -0.00003 -0.00019 0.00040 -0.00037 -0.00003 0.00019 0.00028 0.00081 0.00319 -0.00381 -0.00179 -0.00182 -0.00126 -0.00043 -0.00004 0.00185 -0.00198 0.00037 0.00043 0.00014 0.00029 0.00034 0.00005 0.00003 0.00008 -0.00021 0.00326 0.00317 -0.00416 -0.00425 -0.00049 -0.00012 -0.00030 -0.00039 -0.00002 -0.00020 0.00032 0.00022 0.00022 0.00013 -0.00016 -0.00002 0.00025 0.00039 0.00024 0.00012 0.00010 -0.00002 0.00191 -0.00212 0.00203 -0.00201 2.80398 2.65586 2.81330 2.64166 2.37284 2.37192 2.64861 1.88137 2.36950 2.86178 2.08979 2.08638 2.08946 2.08618 2.83363 2.86175 2.57384 2.08786 2.08751 2.08458 2.80646 2.57183 2.06976 2.06971 2.07016 2.80395 2.06930 2.01056 2.01680 1.91061 1.87661 1.90322 1.90949 1.93023 1.95273 1.89107 1.87841 1.89606 1.90402 1.93509 1.95379 1.89549 2.12933 1.93883 2.21502 2.07608 2.04262 2.16449 1.93891 1.93700 1.93223 1.85775 1.89710 1.89870 2.15535 1.91552 2.21231 2.11031 2.05811 2.11477 2.11706 2.10479 2.06133 2.11063 2.11464 2.05791 2.14017 1.92665 2.21636 -3.12032 -1.02683 1.03863 0.01979 -3.12488 -3.14095 -1.04463 1.01886 0.00842 -3.13375 0.00010 3.14040 -1.28833 2.92341 0.80376 2.91860 0.84715 -1.27250 0.80871 -1.26274 2.90080 0.01223 -3.13276 -3.13263 0.00557 -1.04049 1.02279 3.13311 2.10476 -2.11516 -0.00483 -3.13938 0.00063 -0.00138 3.13864 -3.13911 0.00403 0.00188 -3.13817 -3.14018 0.00115 -0.00019 3.14114 -3.13849 0.00175 0.00336 -3.13959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000044 0.008242 0.002482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.735662e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 6 7 7 7 8 8 9 10 10 11 11 11 12 13 13 14 14 15 15 7 9 8 12 9 12 16 28 16 8 17 18 19 20 10 11 14 21 22 23 13 15 24 25 26 16 27 1.4838 1.4057 1.4887 1.3981 1.2558 1.2553 1.4018 0.9956 1.2539 1.5141 1.1058 1.104 1.1057 1.1039 1.4992 1.5143 1.362 1.1048 1.1046 1.103 1.4848 1.361 1.0952 1.0952 1.0954 1.4835 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 8 16 1 1 1 8 8 17 2 2 2 7 7 19 1 1 3 9 9 11 10 10 10 21 21 22 2 2 4 12 12 15 10 10 25 13 13 16 5 5 6 1 2 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 12 28 8 17 18 17 18 18 7 19 20 19 20 20 3 10 10 11 14 14 21 22 23 22 23 23 4 13 13 15 24 24 25 26 26 16 27 27 6 15 15 115.1888 115.5383 109.426 107.5394 109.0378 109.4015 110.585 111.906 108.3316 107.647 108.631 109.0826 110.8657 111.9625 108.584 121.9944 111.0944 126.9107 118.9393 117.0292 124.0312 111.0818 110.974 110.7179 106.4329 108.7047 108.7948 123.4773 109.7617 126.761 120.9273 117.9227 121.15 121.3 120.5705 118.1294 120.9175 121.1619 117.9206 122.6 110.4103 126.9895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 9 7 7 12 12 12 8 8 28 28 1 1 1 17 17 17 18 18 18 1 1 3 3 9 9 9 14 14 14 9 9 11 11 2 2 4 4 12 12 24 24 13 13 27 1 1 1 1 1 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 7 7 7 9 9 8 8 8 12 12 16 16 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 8 17 18 3 10 7 19 20 4 13 6 15 2 19 20 2 19 20 2 19 20 11 14 11 14 21 22 23 21 22 23 25 26 25 26 15 24 15 24 16 27 16 27 5 6 5 -178.7921 -58.8492 59.4628 0.9514 -178.8242 -179.8603 -59.7485 58.4485 0.5074 -179.5482 -0.1005 180.0448 -73.8375 167.4746 46.044 167.2069 48.519 -72.9115 46.3337 -72.3541 166.2153 0.5141 -179.6753 -179.248 0.5627 -59.5873 58.6081 179.5312 120.6162 -121.1884 -0.2652 -179.8915 0.0234 -0.0915 179.8234 -179.8487 0.2321 0.0934 -179.8258 -179.9332 0.0586 -0.0166 179.9751 -179.9316 0.2216 0.0763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1033999999999 AuxInfo=1/0/N:14,11,15,13,8,7,10,16,12,9,5,6,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28OOO1O1OO1CCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1s3;s9;s10;s2s4;s12;s10;s13;s5s6s15;s7;s7;s8;s8;s11;s11;s11;s13;s14;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.803586 0.000000 2.301881 4.778000 0.000000 4.784376 2.310414 6.847405 0.000000 8.384404 5.889077 10.398178 5.003395 0.000000 7.157431 5.013856 8.953681 5.099395 2.274997 0.000000 1.422602 2.401237 2.714880 4.218963 8.286747 7.249088 0.000000 2.393985 1.431420 4.206504 2.727690 7.132842 6.425992 1.516581 0.000000 1.364812 4.072174 1.222964 6.137199 9.539532 8.122623 2.364528 3.661583 0.000000 2.337941 4.879053 2.404287 6.883899 9.805740 8.286534 3.661697 4.715249 1.489517 0.000000 2.710588 4.663911 3.732526 6.425743 8.962588 7.538096 4.127488 4.748798 2.591471 1.498032 0.000000 4.067251 1.360566 6.125280 1.220878 4.783695 4.352945 3.659480 2.360869 5.376216 6.067278 5.626373 0.000000 4.835872 2.293809 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13229 0.85933 0.94736 0.87843 1.12034 1.10603 1.23656 0.26898 0.25911 0.42321 1.13233 0.85928 0.95108 0.88084 1.02556 1.18866 1.23869 0.15621 0.36040 0.43121 1.13247 0.85921 0.97410 0.83922 1.15756 1.19761 1.04702 0.35207 0.36965 0.29729 1.13248 0.85919 0.97619 0.83812 1.26035 1.10464 1.03427 0.41850 0.27489 0.31817 1.13228 0.85944 0.95232 0.86804 1.03314 1.19818 1.24805 0.22243 0.40543 0.47935 1.13248 0.85921 0.97547 0.83625 1.27022 1.09782 1.03133 0.43485 0.26626 0.31564 1.17428 0.81415 0.74669 0.59895 0.91308 0.78101 0.94312 0.08499 0.06386 0.15749 1.17430 0.81414 0.74710 0.60495 0.81998 0.84328 0.96940 0.03944 0.10312 0.17905 1.17453 0.81391 0.80734 0.20885 0.79121 0.88835 0.81247 0.11577 0.09826 0.12264 1.17441 0.81400 0.76523 0.33877 0.90886 0.85251 0.82769 -0.04738 -0.00400 0.03830 1.17416 0.81428 0.72627 0.71427 0.91982 0.92391 0.90566 0.19120 0.20043 0.18820 1.17450 0.81403 0.80794 0.17381 0.82892 0.88566 0.78831 0.05668 0.07613 0.12920 1.17441 0.81396 0.76549 0.54048 0.93149 0.88117 0.79948 0.04354 0.15776 0.19082 1.17443 0.81413 0.75845 0.63047 0.90162 0.89472 0.82520 0.15288 0.24289 0.25386 1.17440 0.81404 0.76634 0.50604 0.92969 0.88263 0.80412 0.02972 0.14276 0.19148 1.17453 0.81402 0.81001 0.17392 0.82869 0.88226 0.78165 0.09765 0.12638 0.13874 0.51379 0.25691 0.51378 0.24578 0.51361 0.25419 0.51375 0.24425 0.51080 0.25313 0.51007 0.24587 0.51346 0.26703 0.50921 0.19492 0.51799 0.25243 0.51267 0.22902 0.50964 0.20539 0.47617 0.13528 -0.7938 -0.3591 1.1448 1.4387 -86.7078 -90.3201 -96.1877 1.8867 7.5670 -6.1295 4.3640 0.7518 -5.1158 1.8867 7.5670 -6.1295 -185.1275 10.9321 -2.9173 29.8842 -88.5392 22.3127 -5.0069 2.1000 1.7119 17.6742 -5862.9044 -1223.5342 -319.5969 237.7872 164.1029 35.1267 -44.3322 0.5106 12.2758 -1216.5042 -1278.3833 -272.0442 -28.0042 4.6066 -4.9295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1033999999999 AuxInfo=1/0/N:14,11,15,13,8,7,10,16,12,9,5,6,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28OOO1O1OO1CCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1s3;s9;s10;s2s4;s12;s10;s13;s5s6s15;s7;s7;s8;s8;s11;s11;s11;s13;s14;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.952549 0.000000 2.328854 4.828782 0.000000 4.834596 2.338156 6.873468 0.000000 8.645787 5.987352 10.580583 5.125066 0.000000 7.471226 5.114027 9.152627 5.241106 2.330535 0.000000 1.483811 2.423954 2.716859 4.233119 8.409014 7.376419 0.000000 2.418346 1.488723 4.203636 2.748435 7.274388 6.581255 1.514127 0.000000 1.405672 4.227218 1.255808 6.224105 9.833824 8.459597 2.439880 3.717223 0.000000 2.395952 5.119397 2.467027 7.022824 10.247528 8.809775 3.762275 4.803853 1.499238 0.000000 2.737972 4.947400 3.787227 6.571710 9.499245 8.198575 4.218712 4.830732 2.595789 1.514341 0.000000 4.213860 1.398148 6.207677 1.255332 4.840928 4.425144 3.717379 2.442500 5.545947 6.317044 5.911988 0.000000 5.077981 2.358626 6.981257 2.451806 3.646257 2.941946 4.769738 3.737959 6.289425 6.900765 6.399769 1.484764 0.000000 3.641471 6.391035 2.880037 8.361898 11.468967 9.908393 4.874833 6.057592 2.441075 1.362042 2.541068 7.628006 8.156232 0.000000 6.370007 3.636795 8.331685 2.939993 2.369886 2.451864 6.060620 4.904847 7.609831 8.154438 7.527014 2.476687 1.360998 9.420787 0.000000 7.421060 4.827965 9.278193 4.422012 1.401797 1.253921 7.220250 6.207652 8.554114 8.981700 8.313906 3.849026 2.475474 10.175822 1.483524 0.000000 2.120157 3.389871 2.658328 4.871929 9.355850 8.426751 1.105846 2.166310 2.702277 4.092633 4.732966 4.571398 5.745048 5.059529 6.991581 8.213246 0.000000 2.123427 2.589760 2.682760 4.649055 8.372464 7.139756 1.104032 2.181466 2.711648 4.088161 4.712972 3.938909 4.760230 5.060849 6.088202 7.119257 1.791581 0.000000 3.386687 2.119094 4.839139 2.704209 7.433059 6.940236 2.169722 1.105680 4.571836 5.778427 5.903858 2.708154 4.069632 6.977327 5.105686 6.462865 2.448948 2.618536 0.000000 2.583742 2.123571 4.617210 2.698132 7.427264 6.934609 2.182092 1.103933 3.935691 4.796995 4.581814 2.704955 4.066095 6.101182 5.100582 6.457535 2.619161 3.099175 1.794211 0.000000 2.695370 4.814944 4.099337 6.133829 9.440518 8.386995 4.086963 4.494817 2.893018 2.171965 1.104808 5.667998 6.342173 3.266846 7.413364 8.337430 4.489920 4.808376 5.533212 4.018880 0.000000 2.688350 4.292416 4.086288 5.964626 8.497803 7.126112 4.065381 4.491044 2.884395 2.170480 1.104635 5.181583 5.486756 3.268548 6.592615 7.292573 4.804766 4.439531 5.593146 4.341943 1.769550 0.000000 3.832301 5.971286 4.620005 7.527710 10.143242 8.806523 5.315200 5.918179 3.522751 2.166020 1.102999 6.866440 7.244420 2.668576 8.304342 8.986257 5.797416 5.774115 6.995963 5.621342 1.794100 1.794971 0.000000 4.877314 2.494765 6.592521 3.383912 4.068842 2.676206 4.700219 3.982738 5.930705 6.480987 6.058929 2.219681 1.095212 7.654066 2.143338 2.710603 5.754466 4.509521 4.453418 4.450859 6.189875 5.076991 6.862239 0.000000 4.539077 7.201881 3.975183 9.105906 11.971806 10.391147 5.861422 6.949626 3.461616 2.145789 2.796767 8.367755 8.811045 1.095158 10.022531 10.701506 6.084073 6.079895 7.915938 6.903075 3.565977 3.571081 2.464963 8.286863 0.000000 4.006249 6.769885 2.551385 8.824409 12.066922 10.454768 5.001303 6.344449 2.629928 2.138425 3.533614 8.085768 8.657834 1.095447 9.968601 10.742939 5.038650 5.049997 7.158011 6.516361 4.184075 4.183507 3.760378 8.131445 1.878988 0.000000 6.820230 4.062892 8.867635 2.673277 2.509105 3.382799 6.428977 5.109808 8.138405 8.720736 8.052359 2.711663 2.143232 10.031409 1.094938 2.218321 7.260649 6.582748 5.171132 5.165372 7.797771 7.192301 8.848190 3.119841 10.646643 10.590087 0.000000 9.365427 6.776827 11.238243 6.080960 0.995590 2.411358 9.181559 8.120176 10.494475 10.848731 10.089794 5.711032 4.418202 12.024604 3.238738 1.970930 10.160998 9.081501 8.313238 8.307230 10.105551 9.052861 10.676309 4.661149 12.485047 12.628352 3.496069 0.000000 0.9402887 0.1613087 0.1472124 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6002 LenP2D= 19355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.77D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -838.172745098707 -838.281410379168 -0.108665280461 -838.360228594365 -0.078818215197 -837.830747262660 0.529481331705 -838.521337123833 -0.690589861173 -838.558733742114 -0.037396618281 -838.560299391855 -0.001565649742 -838.560409430552 -0.000110038697 -838.560434916413 -0.000025485861 -838.560440717580 -0.000005801167 -838.560514784572 -0.000074066993 -838.560514628242 0.000000156330 -838.560514902746 -0.000000274503 -838.560514925930 -0.000000023184 -838.560514943377 -0.000000017448 -838.560514943792 -0.000000000415 -838.560514943867 -0.000000000074 -838.560514943879 -0.000000000012 -838.560514944 18 8.359806181799e+02 -4.022869902722e+03 1.319500204019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.12310432e-01 -1.41291924e-01 4.50415854e-01 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011862002 -0.010066773 0.018319467 0.009786400 -0.012261113 -0.013531224 0.021674036 0.029716950 -0.032541666 -0.007953798 0.041418906 0.026358363 -0.024754531 0.015854742 0.016314818 0.009746490 -0.045388587 -0.029276288 -0.017077099 0.018958999 -0.012779587 0.023796612 0.010387762 0.008382803 -0.001023799 -0.037538706 0.024980045 -0.005934812 -0.000113794 0.003679760 -0.002751690 -0.001511923 0.002394684 -0.014037908 -0.042465221 -0.020750492 0.007606194 -0.000658336 -0.002496767 0.016239395 -0.009611729 -0.003454531 -0.025448611 0.004917230 0.010137641 0.024185249 0.024920209 0.007614478 0.003706548 0.006636402 -0.001346213 0.002043191 0.002821484 -0.007201342 -0.000885275 0.007219798 -0.000145688 -0.000611073 0.004170102 0.006368126 -0.004720574 0.004068565 0.004069302 -0.007270155 0.001417405 -0.000261493 0.004093091 -0.004471002 0.000512348 0.002880314 -0.004816338 -0.003606241 0.001718204 -0.006215245 0.003018340 0.002787591 0.004965990 -0.005021627 -0.000184301 0.006599723 0.003915154 -0.005747688 -0.008955499 -0.003652172 0.045388587 0.015163671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -838.578364724420 -838.578418488996 -0.000053764576 -838.578415265876 0.000003223120 -838.578395504456 0.000019761420 -838.578394742292 0.000000762164 -838.578395701792 -0.000000959500 -838.578395735986 -0.000000034194 -838.578395762202 -0.000000026216 -838.578395763806 -0.000000001604 -838.578395764011 -0.000000000205 -838.578395764058 -0.000000000047 -838.578395764 11 8.348332377597e+02 -3.977208977764e+03 1.297517348757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13241 0.85925 0.95172 0.90379 1.09716 1.10374 1.21172 0.28324 0.30381 0.42423 1.13243 0.85923 0.95428 0.90300 1.00290 1.18424 1.22076 0.18158 0.38927 0.43256 1.13253 0.85916 0.97622 0.85577 1.17742 1.16141 1.03668 0.38934 0.37003 0.29029 1.13255 0.85914 0.97865 0.85528 1.27511 1.06747 1.02805 0.44147 0.28981 0.31107 1.13238 0.85935 0.95623 0.89194 1.01591 1.19232 1.23114 0.24006 0.42238 0.47572 1.13256 0.85914 0.97956 0.85189 1.27400 1.06596 1.02885 0.44909 0.28368 0.30796 1.17438 0.81415 0.74732 0.61893 0.89561 0.78190 0.92124 0.08135 0.08337 0.14560 1.17439 0.81413 0.74831 0.62464 0.79263 0.84791 0.95449 0.03797 0.11532 0.16797 1.17465 0.81390 0.80780 0.26022 0.77276 0.86013 0.80836 0.11536 0.10105 0.11253 1.17446 0.81405 0.76443 0.36109 0.89622 0.83459 0.83467 -0.03152 0.00865 0.00297 1.17419 0.81431 0.72470 0.72704 0.91811 0.92075 0.89240 0.19695 0.20501 0.18007 1.17461 0.81403 0.80870 0.21225 0.81821 0.85158 0.78573 0.05831 0.08560 0.12081 1.17445 0.81400 0.76559 0.54760 0.91694 0.85647 0.81835 0.03320 0.15592 0.18199 1.17446 0.81417 0.75885 0.63950 0.88358 0.87293 0.84247 0.14688 0.24356 0.24979 1.17444 0.81408 0.76656 0.51960 0.91598 0.85687 0.82224 0.02511 0.14678 0.17979 1.17465 0.81403 0.81040 0.22110 0.81225 0.84994 0.77885 0.09908 0.12523 0.13254 0.50822 0.26162 0.50754 0.24290 0.50847 0.25950 0.50757 0.24187 0.50647 0.25516 0.50591 0.24898 0.51008 0.27363 0.50403 0.20721 0.51264 0.25657 0.50732 0.23726 0.50371 0.20794 0.47205 0.14294 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O C C C C C C C C C C H H H H H H H H H H H H -0.271067 -0.260257 -0.248851 -0.238604 -0.417431 -0.232686 -0.263854 -0.277752 0.173241 0.340398 -0.753525 0.270180 -0.264494 -0.626190 -0.221445 0.181926 0.230161 0.249557 0.232023 0.250560 0.238371 0.245109 0.216292 0.288760 0.230793 0.255428 0.288346 0.385010 0.00000 -1.30613763e-01 -1.84138081e-01 4.93720770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3320 -0.4680 1.2549 1.3799 -85.2881 -90.0842 -97.9783 -0.4254 8.2294 -6.6401 5.8288 1.0327 -6.8614 -0.4254 8.2294 -6.6401 -150.3257 11.6384 2.5070 35.0116 -86.1657 24.7389 1.3631 1.4114 2.8773 16.9330 -6313.8746 -1131.3605 -390.8097 208.5550 147.1630 78.4292 -50.4389 -44.3200 0.6460 -1303.5279 -1411.5629 -274.0506 -42.1162 -9.6104 1.5506 0 -838.5783958 8.146E-9 9.039E-5 4.3335488,0.7677623,-5.1013111,-0.316276,6.1183623,-4.9367707 C01 [X(C10H12O6)] -0.1306138 -0.1841381 0.4937208 @ 0.000116117 0.000022415 0.000128708 -0.000074425 0.000010697 -0.000034917 0.000159386 0.000140121 0.000103568 -0.000015435 0.000019622 0.000015981 0.000073237 0.000068754 -0.000081813 0.000007217 -0.000005068 -0.000156715 0.000011094 0.000007285 -0.000068988 0.000011484 0.000006763 0.000109912 -0.000364987 -0.000284347 -0.000342927 0.000102918 0.000041658 0.000134963 -0.000014268 0.000019283 -0.000008645 0.000116712 -0.000000236 0.000009045 -0.000072537 -0.000095147 -0.000047405 -0.000019442 0.000053291 0.000014887 -0.000014015 0.000140095 -0.000020360 -0.000046710 -0.000169444 0.000283101 0.000000882 0.000011534 0.000006826 -0.000003789 0.000002825 -0.000003392 -0.000000014 0.000003703 -0.000033874 0.000001281 0.000016344 0.000002318 -0.000010512 0.000010719 0.000016054 -0.000013214 0.000008434 0.000001133 0.000021084 -0.000011215 0.000000383 0.000028444 0.000011808 -0.000006215 0.000004919 -0.000030716 -0.000014963 0.000017276 -0.000003734 -0.000007895 -0.000009086 0.000004475 0.000001258 -0.000013616 0.000000077 -0.000000027 216.1033999999999 AuxInfo=1/0/N:14,11,15,13,8,7,10,16,12,9,5,6,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28OOO1O1OO1CCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1s3;s9;s10;s2s4;s12;s10;s13;s5s6s15;s7;s7;s8;s8;s11;s11;s11;s13;s14;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000104036 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1033999999999 0 1 AuxInfo=1/0/N:14,11,15,13,8,7,10,16,12,9,5,6,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28OOO1O1OO1CCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1s3;s9;s10;s2s4;s12;s10;s13;s5s6s15;s7;s7;s8;s8;s11;s11;s11;s13;s14;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27604.inp" -scrdir="/scratch/" chk=000104036-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 000104036 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000347 0.000090 0.038826 0.015541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.140289e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.2799787444 184 432 184 60 60 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1033999999999 AuxInfo=1/0/N:14,11,15,13,8,7,10,16,12,9,5,6,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28OOO1O1OO1CCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1s3;s9;s10;s2s4;s12;s10;s13;s5s6s15;s7;s7;s8;s8;s11;s11;s11;s13;s14;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.952549 0.000000 2.328854 4.828781 0.000000 4.834596 2.338156 6.873468 0.000000 8.645787 5.987352 10.580582 5.125066 0.000000 7.471227 5.114027 9.152628 5.241107 2.330535 0.000000 1.483811 2.423953 2.716859 4.233119 8.409014 7.376419 0.000000 2.418346 1.488722 4.203636 2.748435 7.274388 6.581255 1.514127 0.000000 1.405672 4.227218 1.255808 6.224105 9.833825 8.459598 2.439880 3.717224 0.000000 2.395953 5.119397 2.467027 7.022824 10.247528 8.809776 3.762275 4.803853 1.499238 0.000000 2.737973 4.947400 3.787227 6.571710 9.499245 8.198576 4.218712 4.830731 2.595789 1.514341 0.000000 4.213860 1.398149 6.207677 1.255332 4.840927 4.425144 3.717379 2.442500 5.545948 6.317045 5.911988 0.000000 5.077981 2.358626 6.981256 2.451806 3.646257 2.941947 4.769738 3.737959 6.289425 6.900765 6.399769 1.484764 0.000000 3.641472 6.391035 2.880038 8.361898 11.468967 9.908393 4.874834 6.057593 2.441075 1.362042 2.541068 7.628007 8.156233 0.000000 6.370007 3.636795 8.331685 2.939993 2.369886 2.451864 6.060620 4.904846 7.609832 8.154439 7.527014 2.476686 1.360998 9.420787 0.000000 7.421059 4.827965 9.278193 4.422012 1.401797 1.253921 7.220249 6.207651 8.554114 8.981700 8.313905 3.849025 2.475474 10.175822 1.483525 0.000000 2.120157 3.389870 2.658328 4.871929 9.355850 8.426752 1.105847 2.166310 2.702277 4.092633 4.732966 4.571399 5.745048 5.059529 6.991581 8.213246 0.000000 2.123426 2.589760 2.682760 4.649055 8.372463 7.139756 1.104031 2.181466 2.711648 4.088161 4.712971 3.938909 4.760229 5.060849 6.088202 7.119257 1.791581 0.000000 3.386687 2.119094 4.839139 2.704209 7.433059 6.940237 2.169722 1.105681 4.571837 5.778428 5.903858 2.708154 4.069632 6.977328 5.105686 6.462865 2.448948 2.618536 0.000000 2.583742 2.123571 4.617210 2.698132 7.427264 6.934609 2.182092 1.103933 3.935691 4.796995 4.581814 2.704955 4.066095 6.101183 5.100582 6.457535 2.619161 3.099175 1.794211 0.000000 2.695370 4.814943 4.099337 6.133829 9.440518 8.386995 4.086964 4.494817 2.893018 2.171965 1.104808 5.667998 6.342173 3.266847 7.413364 8.337430 4.489920 4.808376 5.533213 4.018880 0.000000 2.688351 4.292416 4.086288 5.964626 8.497803 7.126112 4.065381 4.491043 2.884395 2.170480 1.104635 5.181583 5.486755 3.268549 6.592615 7.292572 4.804767 4.439531 5.593146 4.341942 1.769550 0.000000 3.832301 5.971286 4.620005 7.527711 10.143242 8.806524 5.315201 5.918179 3.522750 2.166020 1.103000 6.866441 7.244421 2.668576 8.304343 8.986257 5.797417 5.774115 6.995963 5.621343 1.794100 1.794972 0.000000 4.877314 2.494765 6.592521 3.383912 4.068842 2.676207 4.700219 3.982737 5.930705 6.480987 6.058929 2.219680 1.095211 7.654067 2.143338 2.710602 5.754467 4.509521 4.453418 4.450859 6.189875 5.076991 6.862239 0.000000 4.539077 7.201880 3.975184 9.105905 11.971805 10.391147 5.861422 6.949626 3.461615 2.145789 2.796767 8.367755 8.811044 1.095157 10.022530 10.701505 6.084073 6.079895 7.915937 6.903074 3.565977 3.571080 2.464962 8.286863 0.000000 4.006249 6.769885 2.551385 8.824409 12.066922 10.454769 5.001303 6.344450 2.629928 2.138425 3.533614 8.085769 8.657834 1.095447 9.968601 10.742939 5.038650 5.049997 7.158011 6.516361 4.184075 4.183508 3.760378 8.131445 1.878988 0.000000 6.820230 4.062893 8.867635 2.673276 2.509105 3.382800 6.428977 5.109808 8.138405 8.720736 8.052359 2.711662 2.143233 10.031410 1.094938 2.218322 7.260649 6.582748 5.171132 5.165372 7.797771 7.192301 8.848190 3.119841 10.646642 10.590087 0.000000 9.365426 6.776827 11.238242 6.080960 0.995591 2.411358 9.181558 8.120175 10.494475 10.848730 10.089794 5.711032 4.418202 12.024604 3.238738 1.970930 10.160998 9.081501 8.313238 8.307230 10.105550 9.052861 10.676309 4.661149 12.485047 12.628352 3.496069 0.000000 C10H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1033999999999 AuxInfo=1/0/N:14,11,15,13,8,7,10,16,12,9,5,6,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:28OOO1O1OO1CCC3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1s3;s9;s10;s2s4;s12;s10;s13;s5s6s15;s7;s7;s8;s8;s11;s11;s11;s13;s14;s14;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9402887 0.1613087 0.1472124 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= 7260 NPrTT= 37500 LenC2= 6002 LenP2D= 19355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.77D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -838.193669683029 -838.288665540127 -0.094995857098 -838.333471725554 -0.044806185427 -837.823146475698 0.510325249857 -838.547611933859 -0.724465458162 -838.575522491481 -0.027910557621 -838.578138233016 -0.002615741536 -838.578350515455 -0.000212282438 -838.578398773851 -0.000048258396 -838.578408205543 -0.000009431691 -838.578393626389 0.000014579153 -838.578393086270 0.000000540119 -838.578393780576 -0.000000694305 -838.578393798871 -0.000000018295 -838.578393826536 -0.000000027665 -838.578393827257 -0.000000000721 -838.578393827373 -0.000000000115 -838.578393827389 -0.000000000016 -838.578393827364 0.000000000025 -838.578393827 19 8.348332121803e+02 -3.977208922063e+03 1.297517337311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022871. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.55D-15 1.15D-09 XBig12= 3.49D+02 8.35D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.55D-15 1.15D-09 XBig12= 1.32D+02 2.52D+00. 84 vectors produced by pass 2 Test12= 8.55D-15 1.15D-09 XBig12= 5.33D-01 1.08D-01. 84 vectors produced by pass 3 Test12= 8.55D-15 1.15D-09 XBig12= 3.78D-04 1.95D-03. 61 vectors produced by pass 4 Test12= 8.55D-15 1.15D-09 XBig12= 4.66D-08 2.14D-05. 7 vectors produced by pass 5 Test12= 8.55D-15 1.15D-09 XBig12= 6.01D-12 3.80D-07. 2 vectors produced by pass 6 Test12= 8.55D-15 1.15D-09 XBig12= 1.26D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 406 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.437 1.671 122.399 16.382 -5.694 92.053 319.446 -9.344 216.221 57.264 -29.630 175.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1155.400S 2017-07-29T02:27:38.000+02:00 -18.82732 -18.82685 -18.81505 -18.78227 -18.77935 -18.76425 -10.05624 -10.04944 -10.03353 -9.97864 -9.97438 -9.95478 -9.95392 -9.93823 -9.91456 -9.89971 -1.03133 -1.02786 -1.01425 -0.95165 -0.95040 -0.93504 -0.76518 -0.75082 -0.72595 -0.66208 -0.63356 -0.61746 -0.57555 -0.54789 -0.51621 -0.50573 -0.49705 -0.45017 -0.44629 -0.43742 -0.43499 -0.42938 -0.41897 -0.41406 -0.41294 -0.39359 -0.38547 -0.38374 -0.37546 -0.37174 -0.35255 -0.35099 -0.34659 -0.33865 -0.32530 -0.31245 -0.29399 -0.27871 -0.27580 -0.26582 -0.25263 -0.24775 -0.24366 -0.23437 -0.13844 -0.09193 -0.03933 0.01882 0.02132 0.02586 0.03330 0.04963 0.07217 0.09850 0.10507 0.10762 0.11258 0.12110 0.13293 0.13683 0.14242 0.16192 0.16279 0.16626 0.16941 0.17336 0.18245 0.18524 0.20482 0.21311 0.21941 0.22972 0.23642 0.24164 0.25144 0.25917 0.26652 0.27793 0.28426 0.28618 0.29516 0.30177 0.30630 0.31657 0.32359 0.33895 0.35162 0.35369 0.36389 0.37892 0.37969 0.38420 0.38874 0.42043 0.42515 0.43456 0.45016 0.46242 0.47095 0.47171 0.48260 0.50873 0.54896 0.55174 0.56461 0.57180 0.58926 0.59960 0.62460 0.63508 0.68604 0.70516 0.71633 0.73007 0.74420 0.75778 0.75902 0.76991 0.78481 0.79662 0.82049 0.84036 0.84834 0.85654 0.87271 0.87815 0.89818 0.91715 0.92194 0.95020 0.96279 0.98162 1.01395 1.05024 1.06258 1.07678 1.09177 1.09637 1.12104 1.17932 1.20450 1.21789 1.27099 1.29731 1.33778 1.35382 1.54383 1.63254 1.65104 1.69347 1.73855 1.75914 22.25492 22.31312 22.40853 22.46843 22.51518 22.53342 22.58281 22.61952 22.67594 22.67967 41.43576 41.49032 41.50272 41.51395 41.53055 41.54662 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O C C C C C C C C C C H H H H H H H H H H H H -0.271075 -0.260270 -0.248848 -0.238617 -0.417432 -0.232687 -0.263842 -0.277732 0.173258 0.340382 -0.753544 0.270210 -0.264488 -0.626200 -0.221443 0.181928 0.230157 0.249550 0.232015 0.250556 0.238380 0.245117 0.216294 0.288754 0.230796 0.255431 0.288341 0.385011 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O O C C C C C C C C C C -0.271075 -0.260270 -0.248848 -0.238617 -0.032421 -0.232687 0.215865 0.204838 0.173258 0.340382 -0.053754 0.270210 0.024266 -0.139973 0.066899 0.181928 0.00000 1.21926803e-01 1.85074582e-01 4.95599748e-01 1.96437310e+02 1.67085436e+00 1.22398815e+02 1.63816996e+01 -5.69352499e+00 9.20527442e+01 -4.6642 -0.8686 -0.0007 -0.0004 0.0002 7.3769 12.7337 16.1839 22.8279 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5838 15.8685 22.8138 47.7327 60.3755 78.4549 93.5432 134.5286 149.2869 161.2375 168.9437 186.9412 215.4968 257.2113 268.0461 287.0474 341.9255 365.3849 393.6221 431.8352 481.9430 509.5423 569.9126 573.6249 580.5818 631.0002 649.4963 707.8125 727.5980 780.6833 785.4012 809.9868 864.5363 919.1752 920.0456 948.0361 963.2920 990.4881 997.3329 1009.7221 1011.3907 1032.9022 1053.4868 1059.3792 1108.2459 1111.7798 1135.6030 1204.2316 1223.3917 1247.4313 1283.9438 1289.1816 1327.3250 1354.5066 1385.5206 1397.1340 1416.0679 1451.5958 1454.3059 1456.8702 1471.5192 1611.4457 1615.8695 1638.4501 1653.4468 1663.6219 2990.8721 3012.5899 3021.5814 3074.3788 3079.1477 3090.0169 3099.7914 3104.7670 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