Gaussian 09 GINC-KIMIK2078 CBGUSER 000264118 EM64L-G09RevD.01 27-Feb-2018 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 164.07189999999997 0 1 AuxInfo=1/0/N:12,11,7,6,8,9,10,3,4,5,2,1/CRV:5.3,6.3,7.3,8.1,9.1,10.1/rA:20OOO1O1O1CCC3C3C3CCHHHHHHHH/rB:;;;;;s1s6;s3s6;s2s4s6;s1s5s8;s2;s11;s6;s7;s7;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26681.inp" -scrdir="/scratch/" chk=000264118.chk nprocshared=4 mem=3GB #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 000264118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 2 2 3 4 5 6 6 6 6 7 7 8 11 11 11 12 12 12 7 10 9 11 8 9 10 7 8 9 13 14 15 10 12 16 17 18 19 20 1.4615 1.3833 1.3646 1.4703 1.1901 1.2051 1.1922 1.5372 1.5285 1.5149 1.1267 1.1078 1.1024 1.5571 1.5117 1.1045 1.1064 1.0979 1.0976 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 7 7 7 8 8 9 1 1 1 6 6 14 3 3 6 2 2 4 1 1 5 2 2 2 12 12 16 11 11 11 18 18 19 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 8 9 13 9 13 13 6 14 15 14 15 15 6 10 10 4 6 6 5 8 8 12 16 17 16 17 17 18 19 20 19 20 20 112.1486 118.1653 105.1178 111.7474 110.9664 112.2873 107.85 108.7895 107.6219 105.2532 104.8664 113.4749 113.7871 111.023 128.1211 126.0529 105.8103 124.2983 107.8985 127.7964 120.4047 108.5712 131.0173 110.0148 108.2419 100.1971 112.9948 113.575 110.957 111.3048 111.8714 111.4425 107.4904 107.1319 107.3537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 11 11 9 9 9 8 8 8 9 9 9 13 13 13 7 7 9 9 13 13 7 7 8 8 13 13 3 3 6 6 2 2 2 16 16 16 17 17 17 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 10 10 9 9 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 6 14 15 5 8 4 6 12 16 17 1 14 15 1 14 15 1 14 15 3 10 3 10 3 10 2 4 2 4 2 4 1 5 1 5 18 19 20 18 19 20 18 19 20 7.163 -114.1584 128.6411 178.3578 -2.4867 2.0456 -178.8402 -75.7367 48.1682 164.3949 -8.685 107.3483 -124.4193 -130.7388 -14.7055 113.5268 107.6455 -136.3212 -8.0888 -174.2738 7.1152 -52.571 128.818 67.2763 -111.3347 -135.5438 43.53 106.619 -74.3071 -12.6801 166.3938 178.1827 -2.7827 -3.1689 175.8657 -171.5305 -51.2551 68.941 67.3725 -172.3521 -52.156 -60.1521 60.1233 -179.6806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 120 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= 3636 LenP2D= 12806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.83D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00271 0.00609 0.00663 0.00744 0.02203 0.02301 0.03176 0.04099 0.04534 0.04937 0.05128 0.05275 0.05512 0.05628 0.05815 0.05906 0.06719 0.10820 0.11363 0.11860 0.13784 0.14195 0.15727 0.16006 0.16121 0.20990 0.22357 0.23122 0.24425 0.24862 0.25034 0.25261 0.26545 0.27567 0.29044 0.29668 0.30321 0.31193 0.31796 0.32834 0.33026 0.33200 0.33530 0.33787 0.33942 0.33954 0.35061 0.36562 0.46376 0.52382 0.86160 1.04943 1.09210 RFO step: Lambda=-1.70327759D-07. 1 2 3 0.00177161 0.00000151 0.00000000 0.00000597 0.00000587 0.00000587 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 2.83987 2.64887 2.61018 2.84101 2.34412 2.36645 2.33686 2.91799 2.92361 2.88281 2.09033 2.08236 2.07657 2.93531 2.89057 2.08548 2.08028 2.08919 2.08526 2.08410 1.93988 2.04016 1.80812 1.97984 1.95679 1.96695 1.85732 1.89122 1.86805 1.87740 1.85299 1.93876 1.98822 1.93188 2.23958 2.17552 1.86796 2.18714 1.91634 2.17930 2.16724 1.88551 2.23034 1.92931 1.88922 1.80007 1.95032 1.96288 1.92518 1.90892 1.93835 1.93785 1.88691 1.88583 1.90453 0.25993 -1.82479 2.38966 3.06609 -0.08909 0.04552 -3.06662 -1.52907 0.61228 2.65223 -0.31136 1.73340 -2.35390 -2.44969 -0.40493 1.79096 1.68427 -2.55416 -0.35828 -2.89891 0.26001 -0.75205 2.40687 1.31845 -1.80583 -2.67978 0.49110 1.55566 -1.55665 -0.49492 2.67596 3.04298 -0.11284 -0.11513 3.01224 -3.05955 -0.97837 1.14410 1.11835 -3.08366 -0.96119 -1.05798 1.02320 -3.13751 0.00001 0.00003 -0.00009 0.00004 0.00012 -0.00005 -0.00008 0.00006 -0.00001 -0.00007 0.00000 0.00000 -0.00002 -0.00015 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00008 0.00004 0.00004 -0.00002 0.00003 -0.00001 -0.00007 0.00001 0.00006 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00007 0.00006 0.00003 0.00019 0.00003 -0.00003 0.00016 -0.00022 -0.00032 0.00005 0.00001 -0.00004 -0.00074 0.00005 -0.00004 0.00004 0.00000 -0.00009 -0.00009 -0.00003 -0.00004 -0.00008 0.00007 -0.00009 -0.00034 0.00016 0.00027 -0.00013 -0.00002 -0.00001 -0.00015 -0.00001 0.00031 -0.00015 -0.00005 0.00021 -0.00014 0.00024 -0.00010 -0.00018 0.00007 0.00010 0.00002 -0.00008 -0.00016 -0.00004 0.00006 0.00019 -0.00018 0.00002 -0.00010 -0.00004 0.00013 0.00019 -0.00018 0.00008 -0.00026 -0.00069 -0.00015 0.00041 0.00024 0.00062 0.00053 0.00064 0.00041 0.00023 0.00052 0.00085 0.00067 0.00096 0.00052 0.00034 0.00063 0.00029 -0.00045 0.00013 -0.00062 0.00036 -0.00039 0.00120 0.00104 0.00149 0.00133 0.00133 0.00116 -0.00034 0.00023 0.00037 0.00094 0.00035 0.00019 0.00037 0.00047 0.00031 0.00049 0.00020 0.00004 0.00022 0.00005 0.00017 -0.00017 0.00012 0.00001 -0.00005 -0.00004 0.00016 0.00014 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00008 0.00001 0.00005 0.00002 -0.00001 -0.00001 -0.00014 0.00001 -0.00024 -0.00003 0.00012 0.00025 -0.00005 0.00000 0.00002 0.00003 -0.00004 0.00005 -0.00025 0.00016 0.00008 0.00002 -0.00003 0.00001 -0.00012 -0.00008 0.00020 0.00011 0.00002 -0.00007 -0.00001 -0.00006 0.00002 0.00025 -0.00005 -0.00008 -0.00001 -0.00005 -0.00006 0.00063 0.00062 0.00056 -0.00029 -0.00040 -0.00044 -0.00038 0.00005 0.00012 0.00012 -0.00056 -0.00057 -0.00052 -0.00043 -0.00045 -0.00039 -0.00060 -0.00061 -0.00056 0.00027 0.00035 0.00018 0.00025 0.00055 0.00062 0.00072 0.00078 0.00092 0.00098 0.00062 0.00068 0.00008 -0.00003 0.00001 -0.00011 0.00000 0.00012 -0.00004 -0.00008 0.00004 -0.00013 -0.00006 0.00006 -0.00010 0.00000 0.00010 -0.00011 0.00015 0.00020 -0.00002 -0.00007 0.00033 -0.00008 -0.00034 0.00002 0.00000 -0.00006 -0.00077 0.00006 -0.00001 -0.00004 0.00001 -0.00004 -0.00007 -0.00002 -0.00005 -0.00019 0.00006 -0.00033 -0.00038 0.00028 0.00052 -0.00015 -0.00003 -0.00001 -0.00013 -0.00006 0.00036 -0.00041 0.00011 0.00031 -0.00012 0.00021 -0.00009 -0.00030 0.00000 0.00031 0.00013 -0.00007 -0.00023 -0.00005 -0.00001 0.00021 0.00007 -0.00003 -0.00018 -0.00005 0.00008 0.00013 0.00046 0.00070 0.00030 -0.00099 -0.00055 -0.00004 -0.00015 0.00067 0.00065 0.00075 -0.00014 -0.00034 0.00000 0.00042 0.00022 0.00056 -0.00007 -0.00027 0.00007 0.00057 -0.00010 0.00030 -0.00036 0.00091 0.00024 0.00193 0.00183 0.00240 0.00230 0.00195 0.00184 -0.00025 0.00020 0.00038 0.00083 0.00036 0.00031 0.00033 0.00039 0.00034 0.00036 0.00014 0.00010 0.00012 2.83987 2.64897 2.61007 2.84117 2.34432 2.36643 2.33679 2.91832 2.92353 2.88248 2.09035 2.08236 2.07652 2.93454 2.89063 2.08547 2.08024 2.08920 2.08522 2.08403 1.93986 2.04011 1.80793 1.97990 1.95646 1.96657 1.85760 1.89175 1.86790 1.87737 1.85298 1.93863 1.98816 1.93224 2.23917 2.17562 1.86826 2.18702 1.91655 2.17921 2.16694 1.88551 2.23065 1.92944 1.88916 1.79984 1.95027 1.96287 1.92539 1.90899 1.93832 1.93767 1.88685 1.88590 1.90466 0.26039 -1.82408 2.38996 3.06511 -0.08964 0.04548 -3.06677 -1.52840 0.61293 2.65298 -0.31150 1.73306 -2.35390 -2.44927 -0.40471 1.79152 1.68419 -2.55443 -0.35821 -2.89834 0.25991 -0.75174 2.40650 1.31935 -1.80559 -2.67785 0.49293 1.55806 -1.55435 -0.49297 2.67780 3.04273 -0.11264 -0.11475 3.01307 -3.05919 -0.97806 1.14443 1.11874 -3.08331 -0.96082 -1.05783 1.02330 -3.13739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000031 0.005772 0.001772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.995149e-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 1 1 2 2 3 4 5 6 6 6 6 7 7 8 11 11 11 12 12 12 7 10 9 11 8 9 10 7 8 9 13 14 15 10 12 16 17 18 19 20 1.5028 1.4017 1.3812 1.5034 1.2405 1.2523 1.2366 1.5441 1.5471 1.5255 1.1062 1.1019 1.0989 1.5533 1.5296 1.1036 1.1008 1.1056 1.1035 1.1029 -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 = -0.0001|-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 = -0.0001|-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 7 9 7 7 7 8 8 9 1 1 1 6 6 14 3 3 6 2 2 4 1 1 5 2 2 2 12 12 16 11 11 11 18 18 19 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 11 8 9 13 9 13 13 6 14 15 14 15 15 6 10 10 4 6 6 5 8 8 12 16 17 16 17 17 18 19 20 19 20 20 111.147 116.8927 103.5979 113.4364 112.1156 112.6979 106.4168 108.359 107.0313 107.5674 106.1684 111.0827 113.9166 110.6886 128.3183 124.6479 107.026 125.3138 109.7984 124.8646 124.1739 108.0316 127.7892 110.5416 108.2446 103.1367 111.7451 112.4646 110.3047 109.3731 111.0591 111.0307 108.1119 108.05 109.1217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 7 7 11 11 9 9 9 8 8 8 9 9 9 13 13 13 7 7 9 9 13 13 7 7 8 8 13 13 3 3 6 6 2 2 2 16 16 16 17 17 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 7 7 7 10 10 9 9 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 6 14 15 5 8 4 6 12 16 17 1 14 15 1 14 15 1 14 15 3 10 3 10 3 10 2 4 2 4 2 4 1 5 1 5 18 19 20 18 19 20 18 19 14.8932 -104.5526 136.9173 175.6742 -5.1044 2.608 -175.7045 -87.6094 35.0808 151.9614 -17.8395 99.3164 -134.8685 -140.3568 -23.2009 102.6142 96.5013 -146.3428 -20.5277 -166.0951 14.8973 -43.0891 137.9033 75.5414 -103.4663 -153.5401 28.138 89.1325 -89.1893 -28.3569 153.3213 174.35 -6.4651 -6.5963 172.5885 -175.2993 -56.0565 65.5521 64.0767 -176.6805 -55.0719 -60.6176 58.6251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.07189999999997 AuxInfo=1/0/N:12,11,7,6,8,9,10,3,4,5,2,1/CRV:5.3,6.3,7.3,8.1,9.1,10.1/rA:20OOO1O1O1CCC3C3C3CCHHHHHHHH/rB:;;;;;s1s6;s3s6;s2s4s6;s1s5s8;s2;s11;s6;s7;s7;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.700493 0.000000 3.527980 3.546166 0.000000 3.936651 2.273273 3.694901 0.000000 2.237014 5.767504 3.040853 5.083769 0.000000 2.420550 2.329763 2.449161 2.446475 3.634001 0.000000 1.461483 3.555392 3.597326 2.990585 3.480234 1.537177 0.000000 2.389575 3.325233 1.190069 3.194620 2.506448 1.528491 2.434081 0.000000 3.596487 1.364573 3.049384 1.205138 4.759170 1.514949 2.526589 2.527396 0.000000 1.383337 4.657735 2.453943 4.050857 1.192179 2.461218 2.360927 1.557066 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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 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 1.13240 0.85925 0.95963 0.86746 1.07463 1.10404 1.24549 0.25087 0.24498 0.44033 1.13236 0.85928 0.95199 0.87806 1.02387 1.21616 1.19867 0.18380 0.42683 0.37353 1.13250 0.85911 0.98771 0.82042 1.31230 1.11277 0.96591 0.39533 0.16172 0.31187 1.13245 0.85920 0.97552 0.82808 1.27621 1.05138 1.08446 0.40978 0.36936 0.19981 1.13249 0.85914 0.98320 0.82454 1.10180 1.29356 1.00325 0.20270 0.40487 0.32362 1.17417 0.81401 0.72278 0.64553 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07189999999997 AuxInfo=1/0/N:12,11,7,6,8,9,10,3,4,5,2,1/CRV:5.3,6.3,7.3,8.1,9.1,10.1/rA:20OOO1O1O1CCC3C3C3CCHHHHHHHH/rB:;;;;;s1s6;s3s6;s2s4s6;s1s5s8;s2;s11;s6;s7;s7;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.809596 0.000000 3.574105 3.331800 0.000000 4.096342 2.340031 3.841195 0.000000 2.332669 5.722553 3.018695 5.376870 0.000000 2.449914 2.379592 2.512386 2.465660 3.694654 0.000000 1.502795 3.713748 3.635098 2.941018 3.582256 1.544134 0.000000 2.392800 3.221777 1.240456 3.332814 2.509176 1.547106 2.429238 0.000000 3.719482 1.381245 3.060335 1.252273 4.893585 1.525520 2.566196 2.557768 0.000000 1.401722 4.641201 2.478380 4.269225 1.236613 2.492703 2.396478 1.553300 3.741613 0.000000 6.144641 1.503399 4.443523 2.803856 7.011934 3.787111 4.990074 4.532320 2.458982 5.968419 0.000000 6.853399 2.492745 5.760936 3.383407 8.085262 4.557457 5.503408 5.630286 3.244013 6.947936 1.529624 0.000000 3.035091 2.423569 2.910018 3.285211 4.187537 1.106153 2.212240 2.141130 2.147971 3.069660 3.917302 4.570218 0.000000 2.114780 3.948682 4.124670 2.484993 4.106507 2.196077 1.101936 3.021348 2.619032 2.997261 4.989759 5.424058 3.068645 0.000000 2.094186 4.182925 4.506624 3.646490 4.308481 2.228829 1.098876 3.307555 3.213003 3.193005 5.466413 5.738001 2.433166 1.810353 0.000000 6.176643 2.125318 4.441165 2.488084 6.942041 4.018912 5.101073 4.583149 2.573305 5.954780 1.103588 2.192816 4.421765 4.905625 5.733842 0.000000 6.785102 2.055317 4.579951 3.784207 7.387623 4.386847 5.747062 4.911857 3.264129 6.433007 1.100837 2.199645 4.357199 5.874694 6.227719 1.809115 0.000000 7.880423 3.445512 6.595840 4.195552 9.036280 5.595578 6.544509 6.577754 4.215568 7.928200 2.164236 1.105552 5.644015 6.387674 6.811651 2.552990 2.539687 0.000000 7.034589 2.728335 6.039420 4.058191 8.321481 4.707504 5.675180 5.865406 3.646741 7.170487 2.184129 1.103471 4.461053 5.771087 5.738063 3.109816 2.551837 1.788405 0.000000 6.491495 2.803371 5.949510 2.923070 7.956791 4.405182 5.067802 5.619252 3.079538 6.776710 2.183308 1.102858 4.563239 4.829179 5.252428 2.520093 3.113339 1.787208 1.797567 0.000000 2.2649385 0.4862579 0.4311495 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 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= 3620 LenP2D= 12697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.22D-03 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 -646.551898835612 -646.622225888674 -0.070327053062 -646.733494068091 -0.111268179417 -646.036594667762 0.696899400329 -646.796071361014 -0.759476693253 -646.854830634814 -0.058759273799 -646.861966811189 -0.007136176375 -646.862352622709 -0.000385811521 -646.862384898294 -0.000032275585 -646.862394160455 -0.000009262161 -646.862478204380 -0.000084043925 -646.862476676957 0.000001527424 -646.862478481593 -0.000001804636 -646.862478482435 -0.000000000842 -646.862478501981 -0.000000019545 -646.862478502880 -0.000000000899 -646.862478503060 -0.000000000180 -646.862478503071 -0.000000000011 -646.862478503079 -0.000000000008 -646.862478503 19 6.449042376538e+02 -2.936525868285e+03 9.346485424846e+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= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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. 2.23834667e+00 -8.56877543e-01 1.00680281e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.005438427 -0.009267470 -0.000782330 -0.003056314 0.005153770 0.018351105 0.004928734 0.082954062 0.002558373 0.006196735 -0.011950148 -0.069537258 -0.066866717 0.037197769 -0.016682151 0.005268499 -0.008517434 0.014393280 0.005096327 -0.013426679 -0.001526268 -0.010488782 -0.077803013 -0.003769024 -0.010413615 0.007251760 0.058185570 0.045542191 -0.019053828 0.012082363 0.003257435 0.010256845 0.005797566 0.006133290 -0.009298290 -0.006031547 -0.000905029 0.001241700 -0.013733647 0.003858758 0.001739681 0.005100137 0.005635952 0.000309127 -0.001161827 0.002843088 0.000005364 -0.000219566 0.005380709 -0.000152881 -0.006235102 0.004261929 0.002829611 -0.000456721 -0.000170097 -0.000335780 0.005359995 -0.001064664 0.000865836 -0.001692950 0.082954062 0.023125737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -646.879109587551 -646.879380936399 -0.000271348848 -646.879379724136 0.000001212263 -646.879382201173 -0.000002477037 -646.879383278049 -0.000001076876 -646.879435634965 -0.000052356916 -646.879435709353 -0.000000074388 -646.879435688125 0.000000021229 -646.879435755923 -0.000000067798 -646.879435765271 -0.000000009348 -646.879435765606 -0.000000000334 -646.879435765709 -0.000000000104 -646.879435765719 -0.000000000009 -646.879435765720 -0.000000000001 -646.879435766 14 6.440971836232e+02 -2.912316740502e+03 9.231057202972e+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= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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 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 -18.839472 -18.834261 -18.817363 -18.793683 -18.791610 -10.063264 -10.056157 -10.045231 -9.994557 -9.976739 -9.973005 -9.911627 -1.042400 -1.036660 -1.010160 -0.973176 -0.961346 -0.778295 -0.720593 -0.681272 -0.636539 -0.588748 -0.530919 -0.523793 -0.503669 -0.474847 -0.454576 -0.441714 -0.437208 -0.420153 -0.412076 -0.408467 -0.401094 -0.390602 -0.374713 -0.362226 -0.357825 -0.348573 -0.338521 -0.317327 -0.286673 -0.282902 -0.281303 -0.261031 -0.235119 -0.149498 -0.079577 -0.024496 0.004625 0.029889 0.065925 0.081359 0.083725 0.088821 0.109525 0.127620 0.134094 0.141033 0.144763 0.156964 0.161237 0.173163 0.175745 0.183935 0.203314 0.217376 0.225679 0.236801 0.243718 0.251005 0.265714 0.268438 0.274303 0.288578 0.306302 0.325116 0.334894 0.347599 0.360971 0.366226 0.389522 0.414718 0.418895 0.431202 0.452181 0.477609 0.482744 0.500963 0.514666 0.535656 0.628068 0.661715 0.681566 0.696387 0.722347 0.743554 0.750063 0.773137 0.791758 0.810231 0.813708 0.830588 0.853410 0.860237 0.880956 0.908483 0.928058 0.941861 0.994284 1.006333 1.020863 1.061204 1.061755 1.078939 1.111854 1.136278 1.199109 1.243741 1.397175 1.589485 1.599304 1.664094 1.691424 1.718164 22.279326 22.431840 22.465150 22.478529 22.502929 22.594456 22.610578 41.451989 41.466880 41.484601 41.512410 41.520861 29.115923 29.115538 29.116367 29.116782 29.117007 15.956898 15.955734 15.955084 15.958061 15.959580 15.953808 15.956805 2.444802 2.507068 2.735350 2.752429 2.816328 1.684565 1.564824 1.802011 1.689270 1.609444 1.811928 1.716174 1.283052 1.533064 1.800612 1.961980 1.590104 1.669042 1.519700 2.027680 1.791332 2.059223 1.499145 1.652123 1.734702 1.958031 1.759380 1.826906 2.321263 2.353126 2.417906 2.444833 2.433610 2.221740 2.367999 2.375469 2.288768 2.233262 1.483465 1.344736 1.424762 1.182863 1.833149 2.627753 1.392281 1.515607 1.220721 1.367304 1.803816 1.405317 1.581562 1.660339 1.429701 1.300589 1.631260 1.400107 1.721421 1.618041 2.299830 1.497552 1.644186 1.671622 2.229710 1.822950 1.671935 2.052658 2.395977 1.582333 1.823785 2.244809 2.291600 1.939310 2.235341 2.892083 2.552895 2.884321 2.028237 2.740110 2.393815 2.640350 2.665807 2.546243 2.424283 2.612520 2.661551 2.714522 2.751594 2.756183 2.628363 2.634545 2.734286 2.765539 2.698340 3.015904 2.777863 2.931484 2.845730 2.778341 2.786566 2.690998 2.729520 2.787499 2.654540 2.776471 3.015853 2.741787 3.037985 5.050777 5.010389 5.120461 5.277615 5.337909 57.414321 57.403553 57.405646 57.390981 57.400552 57.380703 57.385360 105.849873 105.847368 105.847179 105.841417 105.840380 6.440971836232D+02 PT1160.900S 2018-02-27T08:09:16.000+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 O O C C C C C C C H H H H H H H H -0.179087 -0.244564 -0.059632 -0.186254 -0.129177 -0.330728 -0.350874 0.023302 0.255927 0.135595 -0.259537 -0.684330 0.316867 0.266672 0.243568 0.234519 0.228288 0.231152 0.229114 0.259178 0.00000 -10.06326 -10.05616 -10.04523 -9.99456 -9.97674 -9.97300 -9.91163 -1.04240 -1.03666 -1.01016 -0.97318 -0.96135 -0.77829 -0.72059 -0.68127 -0.63654 -0.58875 -0.53092 -0.52379 -0.50367 -0.47485 -0.45458 -0.44171 -0.43721 -0.42015 -0.41208 -0.40847 -0.40109 -0.39060 -0.37471 -0.36223 -0.35782 -0.34857 -0.33852 -0.31733 -0.28667 -0.28290 -0.28130 -0.26103 -0.23512 -0.14950 -0.07958 -0.02450 0.00462 0.02989 0.06593 0.08136 0.08373 0.08882 0.10952 0.12762 0.13409 0.14103 0.14476 0.15696 0.16124 0.17316 0.17574 0.18393 0.20331 0.21738 0.22568 0.23680 0.24372 0.25100 0.26571 0.26844 0.27430 0.28858 0.30630 0.32512 0.33489 0.34760 0.36097 0.36623 0.38952 0.41472 0.41890 0.43120 0.45218 0.47761 0.48274 0.50096 0.51467 0.53566 0.62807 0.66172 0.68157 0.69639 0.72235 0.74355 0.75006 0.77314 0.79176 0.81023 0.81371 0.83059 0.85341 0.86024 0.88096 0.90848 0.92806 0.94186 0.99428 1.00633 1.02086 1.06120 1.06176 1.07894 1.11185 1.13628 1.19911 1.24374 1.39718 1.58948 1.59930 1.66409 1.69142 1.71816 22.27933 22.43184 22.46515 22.47853 22.50293 22.59446 22.61058 41.45199 41.46688 41.48460 41.51241 41.52086 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|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 -18.83947 -18.83426 -18.81736 -18.79368 -18.79161 -10.06326 -10.05616 -10.04523 -9.99456 -9.97674 -9.97300 -9.91163 -1.04240 -1.03666 -1.01016 -0.97318 -0.96135 -0.77829 -0.72059 -0.68127 -0.63654 -0.58875 -0.53092 -0.52379 -0.50367 -0.47485 -0.45458 -0.44171 -0.43721 -0.42015 -0.41208 -0.40847 -0.40109 -0.39060 -0.37471 -0.36223 -0.35782 -0.34857 -0.33852 -0.31733 -0.28667 -0.28290 -0.28130 -0.26103 -0.23512 -0.14950 -0.07958 -0.02450 0.00462 0.02989 0.06593 0.08136 0.08373 0.08882 0.10952 0.12762 0.13409 0.14103 0.14476 0.15696 0.16124 0.17316 0.17574 0.18393 0.20331 0.21738 0.22568 0.23680 0.24372 0.25100 0.26571 0.26844 0.27430 0.28858 0.30630 0.32512 0.33489 0.34760 0.36097 0.36623 0.38952 0.41472 0.41890 0.43120 0.45218 0.47761 0.48274 0.50096 0.51467 0.53566 0.62807 0.66172 0.68157 0.69639 0.72235 0.74355 0.75006 0.77314 0.79176 0.81023 0.81371 0.83059 0.85341 0.86024 0.88096 0.90848 0.92806 0.94186 0.99428 1.00633 1.02086 1.06120 1.06176 1.07894 1.11185 1.13628 1.19911 1.24374 1.39718 1.58948 1.59930 1.66409 1.69142 1.71816 22.27933 22.43184 22.46515 22.47853 22.50293 22.59446 22.61058 41.45199 41.46688 41.48460 41.51241 41.52086 0.58054 -0.00009 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08016 0.04309 0.04086 0.07139 0.00749 0.03609 0.01510 -0.01046 -0.02669 -0.01939 0.02546 -0.00698 0.00480 -0.01835 0.00198 -0.01225 0.00715 -0.00778 -0.00038 0.00304 -0.00418 0.00003 0.00054 -0.01028 0.02320 -0.02364 0.02342 -0.00419 -0.00968 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0.19186 0.31782 1.13255 0.85913 0.97838 0.85306 1.26717 1.05843 1.04699 0.42680 0.37932 0.22478 1.13259 0.85906 0.98750 0.85027 1.12030 1.23961 0.99737 0.24452 0.38174 0.34494 1.17420 0.81402 0.72421 0.64194 0.87369 0.87221 0.93348 0.05279 0.03630 0.20219 1.17441 0.81417 0.74624 0.65412 0.67280 0.91864 0.99574 0.04324 0.11132 0.20539 1.17467 0.81383 0.79568 0.39826 0.89563 0.87535 0.67871 0.09237 0.06699 0.15936 1.17461 0.81398 0.80366 0.23071 0.85682 0.75255 0.83608 0.05164 0.14559 0.07070 1.17461 0.81397 0.80434 0.26353 0.90661 0.79710 0.74989 0.08000 0.08421 0.15755 1.17446 0.81419 0.75297 0.61042 0.69656 0.91999 0.95394 0.03964 0.12815 0.16978 1.17422 0.81441 0.72777 0.67568 0.89458 0.89017 0.93633 0.16448 0.16121 0.22121 0.50064 0.18090 0.50733 0.21537 0.51376 0.24021 0.51022 0.24884 0.51485 0.24892 0.50607 0.26797 0.50830 0.26152 0.50840 0.24381 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 O O C C C C C C C H H H H H H H H -0.194110 -0.246772 -0.097254 -0.226611 -0.157895 -0.325031 -0.336065 0.049145 0.263658 0.168196 -0.260074 -0.660069 0.318457 0.277300 0.246030 0.240942 0.236227 0.225955 0.230185 0.247786 0.00000 2.22996313e+00 -1.02843643e+00 7.03505887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6680 -2.6140 1.7881 6.4928 -74.1582 -71.0472 -70.2215 5.5580 0.3468 -3.4300 -2.3492 0.7618 1.5875 5.5580 0.3468 -3.4300 83.2518 2.8455 13.7999 -2.9512 14.3748 7.4704 -26.3372 8.6019 1.9367 -2.2529 -2545.1466 -467.2044 -190.6024 56.1706 -16.3024 16.5315 -36.9432 10.2917 -38.2494 -522.5696 -455.1627 -105.4787 -17.0974 1.0941 4.0655 0 -646.8794358 4.656E-9 6.646E-5 -1.7466023,0.5663577,1.1802446,4.1322651,0.257827,-2.5501146 C01 [X(C7H8O5)] 2.2299631 -1.0284364 0.7035059 @ -0.000037488 -0.000014019 0.000003644 -0.000083596 -0.000042849 -0.000045346 0.000074626 0.000101963 -0.000002196 -0.000007861 0.000015701 0.000043456 0.000048120 -0.000085579 -0.000030936 0.000165083 0.000086690 0.000005214 -0.000006151 -0.000121877 -0.000026555 -0.000233488 -0.000218340 -0.000040123 -0.000025286 0.000064764 0.000036755 0.000108966 0.000187448 0.000068835 0.000054835 0.000029455 -0.000034607 0.000016977 -0.000016668 0.000001780 -0.000031333 -0.000029431 0.000007752 0.000000685 0.000028073 -0.000010245 -0.000014094 0.000024127 0.000002988 -0.000009726 -0.000015151 0.000002491 -0.000021416 -0.000019158 0.000020281 0.000006100 -0.000005068 0.000006931 0.000001544 0.000008058 -0.000010387 -0.000006496 0.000021862 0.000000269 164.07189999999997 AuxInfo=1/0/N:12,11,7,6,8,9,10,3,4,5,2,1/CRV:5.3,6.3,7.3,8.1,9.1,10.1/rA:20OOO1O1O1CCC3C3C3CCHHHHHHHH/rB:;;;;;s1s6;s3s6;s2s4s6;s1s5s8;s2;s11;s6;s7;s7;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000264118 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.07189999999997 0 1 AuxInfo=1/0/N:12,11,7,6,8,9,10,3,4,5,2,1/CRV:5.3,6.3,7.3,8.1,9.1,10.1/rA:20OOO1O1O1CCC3C3C3CCHHHHHHHH/rB:;;;;;s1s6;s3s6;s2s4s6;s1s5s8;s2;s11;s6;s7;s7;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27336.inp" -scrdir="/scratch/" chk=000264118-Freq.chk nprocshared=4 mem=3GB #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 000264118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000251 0.000075 0.035611 0.010207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.834172e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 698.2343925280 136 320 136 45 45 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 0 164.07189999999997 AuxInfo=1/0/N:12,11,7,6,8,9,10,3,4,5,2,1/CRV:5.3,6.3,7.3,8.1,9.1,10.1/rA:20OOO1O1O1CCC3C3C3CCHHHHHHHH/rB:;;;;;s1s6;s3s6;s2s4s6;s1s5s8;s2;s11;s6;s7;s7;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.809596 0.000000 3.574105 3.331800 0.000000 4.096342 2.340031 3.841195 0.000000 2.332670 5.722552 3.018694 5.376870 0.000000 2.449914 2.379592 2.512386 2.465660 3.694654 0.000000 1.502794 3.713748 3.635098 2.941018 3.582256 1.544135 0.000000 2.392800 3.221777 1.240455 3.332814 2.509175 1.547107 2.429239 0.000000 3.719481 1.381245 3.060334 1.252274 4.893584 1.525519 2.566196 2.557767 0.000000 1.401722 4.641200 2.478379 4.269225 1.236613 2.492703 2.396478 1.553300 3.741612 0.000000 6.144641 1.503399 4.443523 2.803857 7.011934 3.787112 4.990074 4.532321 2.458982 5.968419 0.000000 6.853400 2.492746 5.760937 3.383407 8.085262 4.557458 5.503409 5.630286 3.244013 6.947936 1.529624 0.000000 3.035091 2.423569 2.910018 3.285211 4.187537 1.106153 2.212241 2.141130 2.147971 3.069660 3.917302 4.570219 0.000000 2.114780 3.948681 4.124670 2.484993 4.106507 2.196076 1.101936 3.021348 2.619031 2.997261 4.989759 5.424058 3.068645 0.000000 2.094185 4.182925 4.506624 3.646490 4.308480 2.228828 1.098875 3.307555 3.213003 3.193005 5.466414 5.738002 2.433167 1.810352 0.000000 6.176644 2.125318 4.441165 2.488085 6.942041 4.018913 5.101074 4.583149 2.573305 5.954780 1.103588 2.192816 4.421765 4.905626 5.733842 0.000000 6.785102 2.055317 4.579951 3.784208 7.387623 4.386847 5.747063 4.911857 3.264129 6.433006 1.100836 2.199646 4.357199 5.874694 6.227720 1.809114 0.000000 7.880422 3.445512 6.595840 4.195552 9.036279 5.595577 6.544509 6.577754 4.215567 7.928199 2.164236 1.105552 5.644015 6.387673 6.811651 2.552989 2.539687 0.000000 7.034589 2.728335 6.039419 4.058192 8.321480 4.707503 5.675180 5.865406 3.646741 7.170487 2.184130 1.103471 4.461053 5.771086 5.738063 3.109816 2.551837 1.788405 0.000000 6.491496 2.803371 5.949510 2.923070 7.956791 4.405182 5.067803 5.619252 3.079539 6.776710 2.183308 1.102858 4.563240 4.829179 5.252429 2.520093 3.113339 1.787208 1.797567 0.000000 C7H8O5 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 0 164.07189999999997 AuxInfo=1/0/N:12,11,7,6,8,9,10,3,4,5,2,1/CRV:5.3,6.3,7.3,8.1,9.1,10.1/rA:20OOO1O1O1CCC3C3C3CCHHHHHHHH/rB:;;;;;s1s6;s3s6;s2s4s6;s1s5s8;s2;s11;s6;s7;s7;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 2.2649381 0.4862579 0.4311495 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= 3620 LenP2D= 12697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.22D-03 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 -646.556531843845 -646.609982668038 -0.053450824193 -646.723759175992 -0.113776507954 -645.931259660200 0.792499515793 -646.808630002108 -0.877370341908 -646.856543407658 -0.047913405550 -646.878869470417 -0.022326062759 -646.879342951545 -0.000473481128 -646.879372064776 -0.000029113231 -646.879382903236 -0.000010838460 -646.879440585766 -0.000057682530 -646.879437469701 0.000003116065 -646.879440829310 -0.000003359609 -646.879440906802 -0.000000077492 -646.879440933482 -0.000000026680 -646.879440937810 -0.000000004328 -646.879440938030 -0.000000000220 -646.879440938048 -0.000000000018 -646.879440938067 -0.000000000020 -646.879440938 19 6.440971855245e+02 -2.912316696634e+03 9.231056776438e+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= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690281. 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= 6.50D-15 1.59D-09 XBig12= 1.52D+02 4.74D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.50D-15 1.59D-09 XBig12= 1.14D+02 2.26D+00. 60 vectors produced by pass 2 Test12= 6.50D-15 1.59D-09 XBig12= 3.71D-01 6.53D-02. 60 vectors produced by pass 3 Test12= 6.50D-15 1.59D-09 XBig12= 5.16D-04 2.19D-03. 46 vectors produced by pass 4 Test12= 6.50D-15 1.59D-09 XBig12= 1.19D-07 3.78D-05. 6 vectors produced by pass 5 Test12= 6.50D-15 1.59D-09 XBig12= 6.39D-12 3.47D-07. 3 vectors produced by pass 6 Test12= 6.50D-15 1.59D-09 XBig12= 1.31D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.46D-15 Solved reduced A of dimension 295 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.063 3.977 86.886 2.205 0.254 62.857 176.427 15.955 184.138 5.824 -6.678 120.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT561.900S 2018-02-27T08:12:03.000+01:00 -18.83947 -18.83426 -18.81736 -18.79368 -18.79162 -10.06327 -10.05615 -10.04522 -9.99456 -9.97674 -9.97300 -9.91163 -1.04240 -1.03666 -1.01016 -0.97318 -0.96135 -0.77829 -0.72059 -0.68127 -0.63654 -0.58875 -0.53092 -0.52379 -0.50367 -0.47485 -0.45458 -0.44172 -0.43721 -0.42015 -0.41208 -0.40847 -0.40109 -0.39060 -0.37471 -0.36223 -0.35782 -0.34857 -0.33852 -0.31733 -0.28667 -0.28290 -0.28130 -0.26104 -0.23512 -0.14949 -0.07958 -0.02449 0.00463 0.02989 0.06592 0.08136 0.08373 0.08882 0.10952 0.12762 0.13409 0.14103 0.14476 0.15696 0.16123 0.17316 0.17574 0.18393 0.20331 0.21738 0.22568 0.23680 0.24372 0.25100 0.26571 0.26844 0.27431 0.28858 0.30629 0.32510 0.33488 0.34763 0.36097 0.36623 0.38950 0.41472 0.41891 0.43118 0.45220 0.47762 0.48272 0.50096 0.51466 0.53566 0.62807 0.66171 0.68157 0.69640 0.72233 0.74355 0.75007 0.77314 0.79175 0.81024 0.81369 0.83061 0.85342 0.86023 0.88095 0.90849 0.92805 0.94185 0.99428 1.00635 1.02086 1.06120 1.06175 1.07893 1.11185 1.13628 1.19911 1.24374 1.39718 1.58949 1.59931 1.66409 1.69142 1.71817 22.27933 22.43184 22.46515 22.47853 22.50293 22.59446 22.61058 41.45199 41.46688 41.48460 41.51241 41.52086 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 O O C C C C C C C H H H H H H H H -0.194113 -0.246750 -0.097287 -0.226554 -0.157893 -0.325095 -0.336112 0.049241 0.263560 0.168207 -0.260042 -0.660068 0.318445 0.277318 0.246061 0.240930 0.236222 0.225957 0.230185 0.247787 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 O O C C C C C C C -0.194113 -0.246750 -0.097287 -0.226554 -0.157893 -0.006650 0.187268 0.049241 0.263560 0.168207 0.217111 0.043859 0.00000 -2.22652309e+00 -8.57723621e-01 -9.12278334e-01 1.18062988e+02 3.97657467e+00 8.68863410e+01 2.20512129e+00 2.54056508e-01 6.28572860e+01 -2.0767 -0.0012 -0.0011 -0.0011 1.3574 8.1786 33.0897 36.2029 60.6597 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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