Gaussian 09 GINC-KIMIK2027 CBGUSER 000227178 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 116.0737 0 1 AuxInfo=1/0/N:4,8,3,7,6,9,5,2,1/CRV:2.3,4.3,6.3,7.3/rA:19OOCCC3CC3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s7;s1s8;s3;s3;s4;s4;s6;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11960.inp" -scrdir="/scratch/" chk=000227178.chk nprocshared=4 mem=7500MB #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 000227178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 3 3 4 4 4 5 6 6 7 7 8 8 9 5 9 6 19 4 5 10 11 6 12 13 7 14 15 8 16 9 17 18 1.3422 1.359 1.4207 0.9724 1.5288 1.5078 1.0966 1.0966 1.5223 1.0977 1.0979 1.3495 1.0943 1.0945 1.4153 1.0804 1.3755 1.0804 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 4 5 5 10 3 3 3 6 6 12 1 1 3 2 2 2 4 4 14 5 5 8 7 7 9 1 1 8 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 19 5 10 11 10 11 11 6 12 13 12 13 13 3 7 7 4 14 15 14 15 15 8 16 16 9 17 17 8 18 18 105.1464 107.5863 111.5347 109.8889 110.1321 109.2107 108.731 107.2357 111.6104 110.7201 110.2363 109.1623 109.4869 105.4324 114.8286 113.2291 131.9423 108.8691 108.1132 108.6639 111.0185 111.5916 108.495 104.9397 127.5489 127.5114 106.1166 127.611 126.2724 110.5682 115.6303 133.8015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 19 19 19 5 5 5 10 10 10 11 11 11 4 4 10 10 11 11 3 3 3 12 12 12 13 13 13 1 1 3 3 5 5 16 16 7 7 17 17 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 5 5 9 9 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 7 8 18 4 14 15 6 12 13 6 12 13 6 12 13 1 7 1 7 1 7 2 14 15 2 14 15 2 14 15 8 16 8 16 9 17 9 17 1 18 1 18 -179.9881 0.0059 -0.0009 -179.998 -61.1431 178.1533 60.5869 -178.1416 60.0335 -56.2407 -56.8809 -178.7058 65.0201 61.0381 -60.7868 -177.0609 -58.1096 121.8977 -179.764 0.2434 63.5259 -116.4667 -179.3403 -60.4397 60.7278 -56.6204 62.2801 -176.5524 58.3275 177.228 -61.6045 -0.0083 179.9879 179.9844 -0.0194 0.0072 179.993 -179.989 -0.0033 -0.004 179.9924 -179.99 0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 104 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14080 LenC2= 2638 LenP2D= 9566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.54D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00366 0.00477 0.01134 0.01666 0.02105 0.02332 0.02373 0.02729 0.03691 0.04019 0.04935 0.05094 0.05288 0.05496 0.05838 0.08128 0.09528 0.11767 0.12127 0.13028 0.14004 0.14961 0.15970 0.16063 0.16096 0.20779 0.22003 0.22342 0.23486 0.23542 0.29069 0.30387 0.30581 0.31837 0.33939 0.33994 0.34036 0.34152 0.34308 0.34459 0.35606 0.35955 0.36081 0.36715 0.44385 0.45963 0.48703 0.52638 0.52651 0.55725 RFO step: Lambda=-1.37442351D-07. 1 2 3 0.00148700 0.00000123 0.00000000 0.00000098 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 2.67767 2.66263 2.78029 1.87214 2.93709 2.83061 2.09064 2.09614 2.90854 2.08802 2.09667 2.61960 2.08569 2.10300 2.74282 2.05700 2.61257 2.05652 2.05275 1.86543 1.89859 1.98275 1.91920 1.89688 1.88314 1.91584 1.86230 1.95024 1.91358 1.90531 1.90571 1.91780 1.86944 2.03379 1.90084 2.34855 1.96559 1.81820 1.93369 1.92990 1.92464 1.88792 1.87759 2.19485 2.21075 1.86420 2.21508 2.20390 1.91671 2.01857 2.34790 -3.13983 0.00013 0.00005 3.14090 -1.01854 -3.11053 1.14633 3.12192 1.00658 -1.03633 -1.04888 3.11897 1.07605 0.98376 -1.13158 3.10869 -1.08246 2.06131 3.06825 -0.07117 1.04520 -2.09422 -3.10838 -1.08224 1.00494 -0.98849 1.03766 3.12483 1.05708 3.08323 -1.11278 -0.00025 -3.14015 3.13929 -0.00062 0.00027 -3.14020 3.14016 -0.00031 -0.00020 -3.14086 3.14029 -0.00038 -0.00010 0.00006 -0.00003 0.00006 0.00000 -0.00005 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00010 0.00001 0.00002 -0.00008 0.00000 -0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00008 0.00002 -0.00010 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00026 -0.00016 -0.00015 -0.00001 -0.00012 0.00007 -0.00002 0.00001 0.00008 0.00006 0.00008 0.00014 0.00005 0.00006 0.00014 0.00003 0.00014 0.00000 0.00001 0.00012 0.00007 -0.00016 0.00003 0.00012 0.00000 -0.00010 0.00012 0.00007 0.00005 -0.00002 -0.00007 0.00002 -0.00007 -0.00004 0.00005 -0.00001 -0.00003 0.00000 0.00005 0.00002 -0.00004 0.00000 -0.00011 0.00012 -0.00002 -0.00004 0.00006 -0.00002 -0.00002 0.00019 -0.00017 -0.00013 -0.00008 0.00011 -0.00001 0.00051 0.00050 0.00048 0.00026 0.00026 0.00033 0.00018 0.00018 0.00024 0.00041 0.00041 0.00048 -0.00055 -0.00061 -0.00048 -0.00055 -0.00058 -0.00064 -0.00006 -0.00005 -0.00007 0.00001 0.00001 0.00000 -0.00010 -0.00010 -0.00011 0.00002 0.00011 0.00008 0.00017 0.00005 0.00006 -0.00004 -0.00003 -0.00010 0.00005 -0.00011 0.00004 -0.00005 0.00006 -0.00002 0.00010 0.00010 -0.00012 0.00005 -0.00003 0.00005 -0.00002 -0.00005 0.00011 -0.00001 0.00002 -0.00019 -0.00002 -0.00011 0.00002 -0.00002 -0.00010 -0.00008 0.00021 0.00000 -0.00014 -0.00006 0.00011 -0.00013 -0.00005 -0.00006 0.00000 0.00007 -0.00009 0.00014 0.00021 0.00004 -0.00024 0.00015 -0.00003 0.00002 -0.00002 -0.00010 -0.00002 -0.00004 -0.00003 0.00007 0.00005 -0.00004 -0.00001 0.00005 -0.00001 -0.00004 -0.00091 -0.00086 0.00075 0.00036 0.00138 0.00134 0.00137 0.00084 0.00082 0.00069 0.00090 0.00089 0.00075 0.00066 0.00065 0.00051 -0.00223 -0.00229 -0.00232 -0.00239 -0.00219 -0.00225 0.00050 0.00054 0.00044 0.00044 0.00048 0.00038 0.00059 0.00063 0.00053 0.00065 0.00045 0.00071 0.00051 -0.00019 -0.00024 0.00002 -0.00004 -0.00035 0.00014 -0.00030 0.00020 -0.00031 -0.00011 -0.00016 0.00009 -0.00002 -0.00005 0.00003 -0.00001 0.00013 0.00004 0.00003 0.00025 0.00004 0.00008 -0.00005 0.00000 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00005 0.00003 -0.00003 -0.00006 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00007 0.00007 0.00016 0.00008 -0.00025 0.00012 -0.00002 0.00007 0.00000 -0.00014 -0.00003 -0.00014 0.00009 0.00005 0.00001 0.00002 -0.00003 0.00003 0.00018 -0.00021 -0.00104 -0.00095 0.00086 0.00035 0.00189 0.00184 0.00185 0.00110 0.00109 0.00101 0.00108 0.00107 0.00100 0.00107 0.00106 0.00099 -0.00278 -0.00290 -0.00281 -0.00293 -0.00277 -0.00289 0.00044 0.00049 0.00037 0.00045 0.00049 0.00037 0.00049 0.00054 0.00042 0.00067 0.00055 0.00079 0.00067 -0.00014 -0.00019 -0.00002 -0.00006 -0.00045 0.00019 -0.00041 0.00024 2.67736 2.66252 2.78013 1.87223 2.93707 2.83056 2.09067 2.09613 2.90868 2.08806 2.09670 2.61985 2.08572 2.10308 2.74277 2.05700 2.61260 2.05654 2.05274 1.86545 1.89858 1.98280 1.91923 1.89685 1.88308 1.91585 1.86229 1.95026 1.91357 1.90530 1.90571 1.91773 1.86951 2.03395 1.90093 2.34831 1.96570 1.81818 1.93376 1.92990 1.92450 1.88789 1.87745 2.19493 2.21080 1.86421 2.21511 2.20387 1.91674 2.01875 2.34769 -3.14086 -0.00082 0.00091 3.14125 -1.01665 -3.10869 1.14818 3.12302 1.00767 -1.03532 -1.04780 3.12004 1.07705 0.98483 -1.13051 3.10968 -1.08523 2.05841 3.06544 -0.07410 1.04244 -2.09711 -3.10794 -1.08175 1.00531 -0.98804 1.03815 3.12521 1.05758 3.08377 -1.11236 0.00043 -3.13960 3.14008 0.00005 0.00013 -3.14039 3.14014 -0.00038 -0.00065 -3.14066 3.13988 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000027 0.004829 0.001487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.701428e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 3 3 4 4 4 5 6 6 7 7 8 8 9 5 9 6 19 4 5 10 11 6 12 13 7 14 15 8 16 9 17 18 1.417 1.409 1.4713 0.9907 1.5542 1.4979 1.1063 1.1092 1.5391 1.1049 1.1095 1.3862 1.1037 1.1129 1.4514 1.0885 1.3825 1.0883 1.0863 -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 = 0.0|-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 = -0.0001|-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 5 6 4 4 4 5 5 10 3 3 3 6 6 12 1 1 3 2 2 2 4 4 14 5 5 8 7 7 9 1 1 8 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 19 5 10 11 10 11 11 6 12 13 12 13 13 3 7 7 4 14 15 14 15 15 8 16 16 9 17 17 8 18 18 106.8811 108.7814 113.6033 109.9621 108.6831 107.8961 109.7696 106.7022 111.7404 109.6401 109.1664 109.1892 109.8817 107.1111 116.5274 108.9102 134.5623 112.6197 104.1752 110.7923 110.575 110.2737 108.1696 107.5781 125.7554 126.6664 106.8109 126.915 126.274 109.8196 115.6556 134.5248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 5 5 19 19 19 5 5 5 10 10 10 11 11 11 4 4 10 10 11 11 3 3 3 12 12 12 13 13 13 1 1 3 3 5 5 16 16 7 7 17 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 5 5 9 9 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 7 8 18 4 14 15 6 12 13 6 12 13 6 12 13 1 7 1 7 1 7 2 14 15 2 14 15 2 14 15 8 16 8 16 9 17 9 17 1 18 1 -179.8988 0.0075 0.0027 179.9605 -58.3581 -178.2203 65.6799 178.8728 57.673 -59.3775 -60.0966 178.7036 61.6531 56.3653 -64.8345 178.1149 -62.0201 118.1043 175.7977 -4.0778 59.8858 -119.9897 -178.0971 -62.0075 57.5788 -56.6362 59.4534 179.0398 60.5664 176.656 -63.7576 -0.0143 -179.9176 179.868 -0.0353 0.0157 -179.9201 179.9179 -0.0179 -0.0112 -179.9579 179.9251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:4,8,3,7,6,9,5,2,1/CRV:2.3,4.3,6.3,7.3/rA:19OOCCC3CC3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s7;s1s8;s3;s3;s4;s4;s6;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.188492 0.000000 2.402987 3.758312 0.000000 2.933629 2.394707 1.528822 0.000000 1.342151 4.905195 1.507800 2.510587 0.000000 4.362751 1.420675 2.523693 1.522313 3.863078 0.000000 2.247534 6.006301 2.610521 3.655872 1.349541 4.965375 0.000000 2.247762 6.886692 3.688529 4.539414 2.192955 5.981794 1.415274 0.000000 1.359006 6.420859 3.551655 4.158574 2.145095 5.637444 2.230663 1.375520 0.000000 3.315805 4.056311 1.096621 2.163465 2.136393 2.745135 2.770829 4.087638 4.281108 0.000000 2.703311 4.074860 1.096611 2.166547 2.130249 2.781659 3.262489 4.210327 3.911833 1.765725 0.000000 2.658187 2.614157 2.174772 1.097668 2.772502 2.149257 4.030465 4.615021 3.916030 3.078892 2.519443 0.000000 3.223450 2.632585 2.168829 1.097894 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-0.28881 -0.16835 -0.27388 -0.21311 0.10064 -0.86959 -0.47063 -0.03273 0.61170 0.06253 0.01097 0.50006 0.31458 0.24840 0.62163 1.32272 0.92477 -0.21448 -0.88784 0.19183 -1.60504 -1.33697 -1.17429 -0.77188 -0.26550 -0.43465 -0.72850 -0.51293 0.98735 -0.97069 -0.36364 1.54863 -1.53402 1.59705 -0.46515 -1.17742 0.37912 0.11156 -0.13408 -0.32838 -0.45939 -0.31686 0.47446 0.11019 -0.69257 -0.02796 -0.12588 -0.00744 0.55484 -0.30443 1.84306 -1.45021 2.69404 -1.22895 -1.08850 -1.51104 -1.45489 -1.17545 0.02632 -0.95083 -0.07274 -0.01128 -0.00871 -0.02034 0.00755 -0.00285 0.04863 -0.00637 -0.06419 0.00004 0.00022 -0.00009 -0.00001 0.00020 -0.00009 -0.00003 -0.00007 -0.00014 0.00048 0.13805 -0.01582 -0.02749 -0.05867 -0.09914 0.05804 0.08159 -0.00292 -0.07665 -0.14609 0.08592 -0.05239 -0.05591 -0.02230 0.02343 -0.03052 0.04107 -0.01200 -0.03386 0.04224 -0.13223 0.01084 -0.00471 -0.01011 0.00256 -0.00849 0.13269 -0.00790 -0.03638 -0.00119 -0.03927 0.05193 0.04243 -0.02031 0.03654 0.05482 -0.01180 0.01397 -0.02963 -0.05264 -0.01432 0.04418 0.03678 0.00855 -0.03928 0.00783 -0.02989 0.09456 0.02181 0.01468 0.02648 -0.02365 0.02239 -0.00512 0.01000 -0.00276 -0.03124 0.04699 -0.06000 -0.05781 -0.05286 -0.01501 -0.09339 0.02902 0.09817 -0.39054 0.13624 -0.04759 -0.00797 -0.22797 0.09916 0.08169 0.31807 0.19243 0.01473 0.05226 -0.43782 0.24556 1.04937 0.20951 -0.02939 0.01135 -0.14077 -0.02281 0.15482 -0.28120 0.28101 0.06195 -0.14606 0.56525 -0.12729 0.00629 -0.00214 -0.00295 0.00573 0.00792 -0.00213 -0.00002 -0.02119 -0.00499 -0.00002 0.00066 0.00063 0.00037 0.00065 0.00047 0.00034 0.00031 -0.00046 -0.00238 0.00963 -0.00832 -0.00668 -0.01755 -0.04138 0.02885 0.04659 -0.00273 -0.04714 -0.10083 0.06105 -0.04027 -0.05025 -0.02095 0.00320 -0.02450 0.03935 -0.04165 -0.03157 0.01005 -0.11329 0.00908 0.00902 -0.01082 -0.01060 -0.02414 1.04485 -0.28978 -0.20359 -0.25240 -0.48651 0.33750 0.52972 -0.44329 0.32895 0.62058 -0.19839 -0.14639 -0.16047 -0.27522 -0.03881 0.41330 -0.13804 -0.33500 0.08668 0.09841 -0.31585 0.49226 0.24992 -0.00817 0.14944 0.01624 0.02590 -0.22388 0.47055 0.31353 0.12241 0.11807 0.09403 0.04526 -0.21874 -0.19321 -0.14091 0.14019 0.12598 0.06245 -0.08181 -0.13139 -0.14859 0.20145 0.13628 -0.45252 -1.35499 -1.26943 0.54542 -0.12955 0.08635 0.28521 -0.88646 -0.26151 0.19683 0.02790 0.46846 0.18861 -0.25373 0.04515 0.19314 0.05649 -0.21476 -0.36727 0.08236 -0.03831 0.00026 0.00088 0.00012 0.03025 -0.02138 0.00784 -0.02371 -0.00052 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13228 0.85933 0.95665 0.86368 1.11749 1.14158 1.21567 0.23289 0.24356 0.42215 1.13228 0.85955 0.94437 0.88899 1.22864 1.23678 1.00264 0.46161 0.45729 0.20460 1.17420 0.81420 0.72346 0.65133 0.86019 0.91978 0.92206 0.07831 0.19640 0.17805 1.17426 0.81421 0.72986 0.59412 0.86330 0.91766 0.90137 0.04480 0.18062 0.18084 1.17433 0.81400 0.77132 0.28625 0.94747 0.75543 0.86959 -0.09482 -0.08262 0.17222 1.17434 0.81423 0.74481 0.58573 0.82657 0.87285 0.91624 0.07435 0.13448 0.19460 1.17424 0.81419 0.74537 0.50873 0.89259 0.94492 0.84654 0.06468 0.22143 0.23553 1.17432 0.81422 0.75399 0.46426 0.93428 0.88772 0.82937 0.18057 -0.01159 0.25048 1.17435 0.81415 0.76980 0.43917 0.73824 0.98329 0.86473 0.07087 0.14905 0.21285 0.51577 0.26086 0.51457 0.26330 0.51356 0.23593 0.51759 0.28322 0.52065 0.26013 0.52398 0.28963 0.51480 0.21916 0.51471 0.22824 0.51514 0.22690 0.50009 0.16696 -1.5259 -1.7532 -1.0580 2.5537 -61.1579 -52.0530 -51.7031 -6.0800 -1.3751 0.4888 -6.1865 2.9183 3.2682 -6.0800 -1.3751 0.4888 -93.2835 2.5361 -0.4529 -15.2743 -13.5559 -17.9919 14.4061 2.0971 -1.4484 -3.5939 -2088.7679 -223.5957 -119.1960 -87.3041 -13.8876 -8.1266 8.6533 -24.6320 -1.7529 -340.3002 -281.9714 -65.9553 7.7014 0.4383 9.9760 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:4,8,3,7,6,9,5,2,1/CRV:2.3,4.3,6.3,7.3/rA:19OOCCC3CC3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s7;s1s8;s3;s3;s4;s4;s6;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.439705 0.000000 2.479388 3.877366 0.000000 3.085582 2.505087 1.554241 0.000000 1.416962 5.057055 1.497896 2.554153 0.000000 4.495863 1.471266 2.560614 1.539136 3.908006 0.000000 2.280919 6.200773 2.660702 3.727640 1.386234 5.063479 0.000000 2.284202 7.145359 3.778375 4.671855 2.289892 6.127513 1.451437 0.000000 1.409003 6.725550 3.667910 4.344816 2.269932 5.817456 2.275677 1.382512 0.000000 3.388554 4.189112 1.106318 2.194006 2.118039 2.811246 2.812247 4.167450 4.385979 0.000000 2.765621 4.129074 1.109232 2.179582 2.144310 2.762717 3.345783 4.320714 4.029911 1.777555 0.000000 2.778090 2.732491 2.188830 1.104935 2.795861 2.169743 4.067180 4.708275 4.069729 3.103740 2.541619 0.000000 3.433537 2.775306 2.186092 1.109511 2.803305 2.182074 3.674276 4.610531 4.465595 2.533238 3.094194 1.781376 0.000000 4.658554 2.044038 2.831103 2.186567 4.218472 1.103699 5.477689 6.485237 6.049093 3.196068 2.578371 2.511095 3.101430 0.000000 5.072950 2.136706 2.794672 2.189615 4.203968 1.112859 5.170141 6.402962 6.319603 2.587814 3.082484 3.097061 2.552391 1.795168 0.000000 3.332161 6.535665 3.078828 4.183984 2.206794 5.356203 1.088518 2.275621 3.328864 2.816131 3.818041 4.745363 4.010209 5.846151 5.235308 0.000000 3.335167 8.162164 4.809632 5.704965 3.342503 7.160591 2.277812 1.088262 2.208159 5.087503 5.362301 5.760150 5.549350 7.552178 7.380912 2.755096 0.000000 2.119107 7.332842 4.569665 5.089667 3.271130 6.542053 3.355056 2.279797 1.086270 5.380834 4.817587 4.614247 5.243682 6.704800 7.156626 4.392195 2.789990 0.000000 5.608962 0.990693 4.126027 2.678612 5.163665 2.021052 6.168759 7.105529 6.786438 4.348461 4.608183 2.993650 2.530696 2.876967 2.435939 6.438121 8.064270 7.418172 0.000000 5.1975366 0.6479926 0.6123039 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 2775 NPrTT= 14080 LenC2= 2628 LenP2D= 9463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.65D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.411771942821 -422.455233598425 -0.043461655604 -422.573826736244 -0.118593137820 -422.580883325964 -0.007056589719 -422.595609230259 -0.014725904295 -422.596515327386 -0.000906097127 -422.596543056771 -0.000027729385 -422.596546028267 -0.000002971495 -422.596595517728 -0.000049489462 -422.596595462665 0.000000055064 -422.596595602302 -0.000000139637 -422.596595615028 -0.000000012726 -422.596595615501 -0.000000000474 -422.596595615535 -0.000000000034 -422.596595615550 -0.000000000015 -422.596595615549 0.000000000001 -422.596595616 16 4.213657047247e+02 -1.851458748101e+03 5.752983685508e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19651085. IVT= 56208 IEndB= 56208 NGot= 983040000 MDV= 964345228 LenX= 964345228 LenY= 964332687 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.00341874e-01 -6.89753518e-01 -4.16253242e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008651317 0.030441203 0.011559932 0.029018483 0.020671333 0.003064598 -0.014243117 0.001422185 -0.005531211 -0.000672762 -0.001855277 0.005609438 0.073876359 -0.044207566 0.015782083 -0.012636054 -0.004849918 0.002591857 -0.012027747 -0.023040844 -0.010289428 -0.024996860 0.010531452 -0.005931085 -0.041418432 0.025945486 -0.007377298 -0.000702675 -0.005717885 -0.000775118 0.003272336 0.000649406 0.007537437 0.000079196 0.004132572 0.003352649 -0.001680938 -0.003054371 -0.007713617 0.002919081 0.002580088 0.004966550 -0.003094334 -0.014179878 0.001671866 0.001484699 -0.004008118 -0.000479418 -0.004826239 0.000109440 -0.001633783 -0.003618288 0.003129866 -0.000419795 0.000615973 0.001300826 -0.015985658 0.073876359 0.016389631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -422.611910334213 -422.611949006111 -0.000038671898 -422.611946483333 0.000002522777 -422.611949818105 -0.000003334772 -422.611949890542 -0.000000072436 -422.611949906829 -0.000000016287 -422.611949907280 -0.000000000451 -422.611949907291 -0.000000000012 -422.611949907297 -0.000000000006 -422.611949907 9 4.205778114709e+02 -1.829489636542e+03 5.648776742745e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19649021. IVT= 56208 IEndB= 56208 NGot= 983040000 MDV= 964345228 LenX= 964345228 LenY= 964332687 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -18.822703 -18.756544 -9.957598 -9.949083 -9.943265 -9.916939 -9.907465 -9.904771 -9.901087 -1.009272 -0.922205 -0.736568 -0.723868 -0.674079 -0.612424 -0.550112 -0.539138 -0.495170 -0.470690 -0.446091 -0.424638 -0.397470 -0.383020 -0.375484 -0.363328 -0.362326 -0.340813 -0.322724 -0.316226 -0.302526 -0.271991 -0.245616 -0.217836 -0.197929 -0.030651 0.025788 0.039134 0.070383 0.089867 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-0.45903 -0.20026 -0.71861 -0.34798 -0.17078 0.58347 -0.01656 0.61133 0.42150 0.14182 0.38093 0.21752 1.51362 -0.27178 0.27907 -0.75503 -0.80964 -0.38614 -1.25893 1.36233 -1.23440 -0.46252 0.85295 0.25400 -0.59129 -0.93191 0.55298 -0.23476 1.34117 2.17547 -0.09142 -1.66759 -0.18853 0.24780 0.06728 -0.01068 -0.37562 -0.39532 -0.35899 0.55091 0.18643 -0.62579 0.04791 -0.21108 0.02484 0.38777 -0.37233 0.88962 0.42001 3.47666 0.35225 -1.58804 -1.31597 -1.57601 -0.97363 0.05958 -0.89869 -0.07536 -0.01875 -0.00825 0.01281 -0.00057 -0.01459 0.04328 -0.01592 -0.05988 0.00003 0.00021 -0.00007 -0.00002 0.00009 -0.00011 -0.00003 -0.00007 -0.00010 0.00044 0.13775 -0.02642 0.01486 -0.05507 -0.08300 0.09452 -0.02972 -0.01230 -0.06315 -0.14905 0.09579 -0.01933 -0.07078 0.03780 -0.02829 -0.01358 0.04797 0.01447 -0.01904 0.03809 -0.13691 -0.00492 -0.00662 -0.00884 0.00221 0.00406 0.13337 -0.01935 0.00911 0.00713 0.07032 0.03535 0.04342 -0.04963 0.02143 -0.04852 -0.02157 0.01904 0.00571 -0.06409 -0.02971 0.00469 0.05174 0.00689 -0.03250 0.01998 0.03045 0.07266 0.03504 0.02127 -0.01655 -0.03861 0.00571 0.02293 0.01792 0.02250 0.04066 -0.04517 0.04142 0.04830 0.06513 0.01913 -0.08653 0.01488 0.09011 -0.13692 0.43947 -0.07335 -0.05730 -0.23453 0.10559 -0.01279 0.36691 0.17903 -0.07763 0.02280 -0.02059 0.07073 -1.13547 0.20767 -0.03692 0.02312 -0.11017 0.08404 -0.26894 -0.04146 0.28409 0.02827 -0.13722 0.51424 -0.10039 0.00690 -0.00235 -0.00095 -0.00282 0.00468 0.00046 0.00083 -0.01998 -0.00180 0.00003 0.00069 0.00061 0.00035 0.00052 0.00041 0.00029 0.00026 -0.00038 -0.00208 0.01370 -0.00965 0.00186 -0.01662 -0.03447 0.05100 -0.01949 -0.00814 -0.04009 -0.10483 0.06821 -0.01607 -0.05978 0.02699 -0.01277 -0.01895 0.04254 0.03497 -0.03224 0.01211 -0.12490 -0.00471 0.00531 -0.00834 -0.01410 0.06289 0.95994 -0.30576 -0.12052 -0.12830 0.84665 0.21966 0.43046 -0.50113 0.09222 -0.46540 -0.27348 -0.12832 -0.07040 -0.27427 -0.04952 -0.31793 0.21635 -0.22916 0.04062 0.07485 0.00431 0.34275 0.26002 -0.00288 0.12041 -0.14764 0.04881 0.36610 0.36113 0.14345 -0.28372 -0.02777 0.05090 -0.11813 0.25712 0.09953 -0.02900 -0.03105 0.15231 -0.00331 -0.16035 -0.10953 -0.08436 0.35986 0.17050 -0.10288 -1.50384 -1.09828 0.63509 -0.08033 -0.30695 0.36636 0.66353 -0.07503 0.19115 0.19160 0.33863 -0.13922 0.20213 -0.06258 0.18040 0.00874 -0.18932 -0.31631 0.03231 -0.03546 0.00150 0.00264 0.00197 0.02734 -0.01496 0.00661 -0.02604 -0.00070 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13240 0.85927 0.95776 0.89497 1.08216 1.12209 1.21243 0.25360 0.29101 0.43944 1.13238 0.85947 0.94912 0.90471 1.18578 1.24277 1.00188 0.45849 0.47702 0.22354 1.17423 0.81423 0.72220 0.66634 0.85321 0.91596 0.91849 0.07024 0.19101 0.17654 1.17431 0.81424 0.72870 0.60723 0.84914 0.91441 0.89486 0.04501 0.18308 0.17768 1.17448 0.81402 0.77232 0.33163 0.93179 0.72590 0.85341 -0.10157 -0.05825 0.17253 1.17443 0.81426 0.74295 0.60489 0.80189 0.87493 0.89904 0.07201 0.14835 0.18239 1.17433 0.81422 0.74709 0.53222 0.87380 0.92996 0.83418 0.06036 0.22016 0.24844 1.17437 0.81426 0.75455 0.47528 0.92359 0.87645 0.82537 0.16986 -0.00193 0.24569 1.17446 0.81418 0.77168 0.45732 0.72122 0.97081 0.85077 0.06604 0.13923 0.21302 0.51065 0.26714 0.50835 0.27293 0.51047 0.24543 0.51219 0.29082 0.51633 0.26672 0.51531 0.30357 0.51217 0.23130 0.51090 0.23851 0.51077 0.23289 0.49092 0.17886 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.245136 -0.435180 -0.502450 -0.388651 0.383754 -0.315121 -0.434759 -0.257503 -0.178717 0.222210 0.218721 0.244100 0.196987 0.216952 0.181116 0.256531 0.250588 0.256338 0.330220 0.00000 -6.30906973e-01 -7.09593431e-01 -4.59349836e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6036 -1.8036 -1.1676 2.6810 -60.7050 -52.0870 -52.1047 -6.0949 -1.7260 0.5611 -5.7394 2.8786 2.8608 -6.0949 -1.7260 0.5611 -101.5862 2.3609 -1.3551 -14.9941 -10.3816 -22.2006 16.0736 1.8025 -1.6831 -4.7714 -2224.9000 -225.5788 -122.6075 -86.3137 -30.2217 -6.0181 5.4141 -20.8787 -5.3689 -357.7506 -298.7839 -66.5991 6.6694 1.2067 12.6216 0 -422.6119499 7.169E-9 5.199E-5 -4.2671383,2.1401687,2.1269696,-4.5314241,-1.2832165,0.4171384 C01 [X(C7H10O2)] -0.630907 -0.7095934 -0.4593498 @ 0.000041581 -0.000108966 0.000063050 0.000008287 -0.000013994 0.000086838 -0.000072584 0.000013028 -0.000065278 -0.000008705 0.000009825 -0.000034105 0.000087973 0.000217887 0.000083673 0.000029961 0.000021403 -0.000018152 -0.000125498 -0.000063563 -0.000070034 0.000103219 0.000001220 0.000035923 -0.000062297 -0.000012383 -0.000078965 -0.000007473 -0.000026898 0.000019421 0.000021400 0.000006069 -0.000000785 0.000002616 -0.000002558 0.000013108 0.000001750 -0.000014162 0.000008735 0.000004504 -0.000000975 0.000010774 -0.000005675 -0.000017885 -0.000003745 0.000003172 -0.000003655 0.000016627 -0.000006490 0.000002701 -0.000004362 0.000003351 -0.000000679 -0.000004024 -0.000019092 -0.000006415 -0.000058698 116.0737 AuxInfo=1/0/N:4,8,3,7,6,9,5,2,1/CRV:2.3,4.3,6.3,7.3/rA:19OOCCC3CC3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s7;s1s8;s3;s3;s4;s4;s6;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000227178 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:4,8,3,7,6,9,5,2,1/CRV:2.3,4.3,6.3,7.3/rA:19OOCCC3CC3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s7;s1s8;s3;s3;s4;s4;s6;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12465.inp" -scrdir="/scratch/" chk=000227178-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 000227178 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.000206 0.000052 0.020869 0.008177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.100999e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 421.4221818920 110 256 110 34 34 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:4,8,3,7,6,9,5,2,1/CRV:2.3,4.3,6.3,7.3/rA:19OOCCC3CC3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s7;s1s8;s3;s3;s4;s4;s6;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.439706 0.000000 2.479389 3.877367 0.000000 3.085582 2.505087 1.554241 0.000000 1.416963 5.057055 1.497895 2.554153 0.000000 4.495863 1.471267 2.560614 1.539135 3.908006 0.000000 2.280919 6.200773 2.660703 3.727640 1.386234 5.063479 0.000000 2.284202 7.145359 3.778375 4.671855 2.289892 6.127513 1.451438 0.000000 1.409003 6.725550 3.667910 4.344817 2.269932 5.817455 2.275677 1.382512 0.000000 3.388554 4.189112 1.106318 2.194007 2.118038 2.811246 2.812247 4.167450 4.385979 0.000000 2.765622 4.129074 1.109232 2.179582 2.144310 2.762717 3.345783 4.320715 4.029912 1.777555 0.000000 2.778091 2.732491 2.188831 1.104936 2.795861 2.169742 4.067181 4.708276 4.069729 3.103741 2.541620 0.000000 3.433537 2.775306 2.186092 1.109511 2.803305 2.182074 3.674277 4.610531 4.465595 2.533239 3.094195 1.781377 0.000000 4.658555 2.044038 2.831103 2.186567 4.218472 1.103699 5.477690 6.485237 6.049093 3.196068 2.578370 2.511096 3.101430 0.000000 5.072950 2.136706 2.794672 2.189614 4.203967 1.112859 5.170141 6.402962 6.319603 2.587814 3.082484 3.097061 2.552391 1.795168 0.000000 3.332161 6.535665 3.078828 4.183983 2.206793 5.356202 1.088517 2.275622 3.328864 2.816131 3.818041 4.745363 4.010209 5.846151 5.235307 0.000000 3.335166 8.162163 4.809632 5.704965 3.342503 7.160590 2.277812 1.088262 2.208159 5.087503 5.362301 5.760150 5.549350 7.552178 7.380912 2.755096 0.000000 2.119107 7.332842 4.569665 5.089668 3.271131 6.542053 3.355056 2.279797 1.086270 5.380835 4.817588 4.614248 5.243683 6.704801 7.156626 4.392195 2.789990 0.000000 5.608962 0.990693 4.126027 2.678612 5.163665 2.021053 6.168760 7.105529 6.786438 4.348461 4.608183 2.993650 2.530695 2.876967 2.435938 6.438120 8.064270 7.418172 0.000000 C7H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:4,8,3,7,6,9,5,2,1/CRV:2.3,4.3,6.3,7.3/rA:19OOCCC3CC3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s7;s1s8;s3;s3;s4;s4;s6;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 5.1975361 0.6479926 0.6123039 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= 2775 NPrTT= 14080 LenC2= 2628 LenP2D= 9463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.65D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.445288317256 -422.479308339502 -0.034020022247 -422.587414576597 -0.108106237095 -422.592823198824 -0.005408622226 -422.610621414920 -0.017798216096 -422.611889109487 -0.001267694567 -422.611940418656 -0.000051309169 -422.611944104134 -0.000003685478 -422.611950434384 -0.000006330250 -422.611950379310 0.000000055074 -422.611950503604 -0.000000124294 -422.611950517725 -0.000000014120 -422.611950518801 -0.000000001076 -422.611950518909 -0.000000000108 -422.611950518932 -0.000000000023 -422.611950518935 -0.000000000002 -422.611950519 16 4.205778112312e+02 -1.829489625351e+03 5.648776817091e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19649205. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19643842. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.31D-15 1.67D-09 XBig12= 1.27D+02 6.79D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.31D-15 1.67D-09 XBig12= 4.02D+01 1.39D+00. 57 vectors produced by pass 2 Test12= 4.31D-15 1.67D-09 XBig12= 1.84D-01 6.94D-02. 57 vectors produced by pass 3 Test12= 4.31D-15 1.67D-09 XBig12= 4.56D-05 8.13D-04. 31 vectors produced by pass 4 Test12= 4.31D-15 1.67D-09 XBig12= 4.82D-09 1.05D-05. 3 vectors produced by pass 5 Test12= 4.31D-15 1.67D-09 XBig12= 5.12D-13 1.50D-07. 1 vectors produced by pass 6 Test12= 4.31D-15 1.67D-09 XBig12= 1.30D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.491 -2.169 74.341 -7.354 -3.471 57.160 154.134 1.451 143.584 -19.949 -15.515 94.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT409.300S Mon Jan 8 05:03:20 2018 -18.82270 -18.75654 -9.95760 -9.94908 -9.94326 -9.91694 -9.90746 -9.90477 -9.90109 -1.00927 -0.92220 -0.73657 -0.72387 -0.67408 -0.61242 -0.55011 -0.53914 -0.49517 -0.47069 -0.44609 -0.42464 -0.39747 -0.38302 -0.37548 -0.36333 -0.36233 -0.34081 -0.32272 -0.31623 -0.30253 -0.27199 -0.24562 -0.21783 -0.19793 -0.03065 0.02579 0.03914 0.07038 0.08987 0.10349 0.11531 0.12319 0.12827 0.13390 0.14017 0.15057 0.15225 0.18957 0.19304 0.20469 0.22018 0.22432 0.23385 0.25818 0.27523 0.28384 0.29079 0.29599 0.31108 0.31336 0.34467 0.34941 0.35625 0.36679 0.37935 0.39609 0.41322 0.41837 0.42776 0.44750 0.47285 0.49114 0.53215 0.58917 0.59885 0.64275 0.67485 0.69850 0.73531 0.78147 0.79390 0.81691 0.84474 0.86091 0.89318 0.92151 0.97130 0.97818 0.99154 1.03760 1.06605 1.10812 1.12402 1.12929 1.19103 1.22066 1.23375 1.36122 1.39074 1.63800 1.72865 22.35899 22.43423 22.51312 22.58131 22.62849 22.66413 22.71912 41.48596 41.51185 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.245151 -0.435186 -0.502443 -0.388682 0.383810 -0.315082 -0.434823 -0.257486 -0.178708 0.222213 0.218717 0.244098 0.196990 0.216942 0.181109 0.256547 0.250575 0.256340 0.330221 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.245151 -0.104964 -0.061514 0.052406 0.383810 0.082968 -0.178276 -0.006911 0.077632 0.00000 6.17476652e-01 7.42280847e-01 -4.24641256e-01 1.02491136e+02 -2.16919014e+00 7.43407200e+01 -7.35398910e+00 -3.47077692e+00 5.71602063e+01 -5.3865 -0.0007 -0.0005 0.0004 4.9242 12.6194 44.5115 72.1881 85.6736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.5024 72.1556 85.6691 122.3650 227.2950 294.5910 318.4368 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