Gaussian 09 GINC-KIMIK2132 CBGUSER 000097884 EM64L-G09RevD.01 21-Jun-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 168.10519999999997 0 1 AuxInfo=1/0/N:6,4,8,10,11,5,13,12,7,9,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;;s7;s1s3;s8s9;s7;s2s7;s2s11;s4;s4;s5;s5;s6;s6;s6;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25385.inp" -scrdir="/scratch/" chk=000097884.chk nprocshared=8 mem=31GB #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 000097884 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 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 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 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 (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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 13 5 9 12 13 9 5 6 14 15 16 17 18 19 20 8 11 12 10 21 10 22 13 23 24 25 1.4315 1.3605 1.3587 1.359 1.2209 1.5211 1.5181 1.0967 1.0966 1.0963 1.0964 1.0947 1.0945 1.0947 1.4735 1.3763 1.339 1.3407 1.0882 1.4804 1.0843 1.3754 1.0804 1.0806 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 5 5 5 6 6 14 1 1 1 4 4 16 4 4 4 18 18 19 8 8 11 7 7 10 1 1 3 8 8 9 7 7 13 2 2 7 2 2 11 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 13 6 14 15 14 15 15 4 16 17 16 17 17 18 19 20 19 20 20 11 12 12 10 21 21 3 10 10 9 22 22 13 23 23 7 24 24 11 25 25 115.4421 106.6272 111.84 109.5916 109.5882 109.8342 109.8906 105.923 108.8566 109.2067 109.2733 110.1226 110.1237 109.238 111.0095 110.281 110.9958 108.0709 108.3115 108.0649 126.137 123.3774 110.4856 124.6009 115.7283 119.6704 126.9264 107.6039 125.4697 119.521 122.657 117.8212 104.0089 130.5422 125.449 108.313 115.6913 135.9956 110.5653 115.6299 133.8048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D48 D49 D50 D51 9 9 9 5 5 13 13 12 12 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 11 11 12 12 8 8 12 12 8 8 11 11 7 7 21 21 1 1 3 3 7 7 23 23 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 5 5 5 9 9 12 12 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 4 16 17 3 10 7 24 11 25 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 10 21 10 21 13 23 13 23 2 24 2 24 9 22 9 22 8 22 8 22 2 25 2 25 179.9992 59.7376 -59.6981 0.0018 -179.9354 -0.0043 -179.9923 0.0062 -179.9994 -179.3832 -59.6891 60.8405 -57.3342 62.3599 -177.1105 58.4986 178.1928 -61.2776 60.2837 -179.9696 -60.2393 -61.626 58.1207 177.851 -177.7715 -58.0248 61.7055 -0.0114 179.7574 179.973 -0.2581 179.9889 -0.0104 0.0028 -179.9966 -179.9857 -0.0012 0.0009 179.9854 179.5122 -0.1522 -0.2481 -179.9125 -179.425 0.2555 0.6366 -179.6828 -0.0055 -179.9985 179.9939 0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4557 LenP2D= 15317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.62D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00485 0.00527 0.01025 0.01116 0.01275 0.01991 0.02004 0.02028 0.02214 0.02318 0.02372 0.02408 0.02594 0.02750 0.02865 0.03784 0.04942 0.05114 0.05360 0.05579 0.05633 0.05998 0.08165 0.10403 0.12057 0.12646 0.13596 0.15503 0.16000 0.16000 0.16000 0.16012 0.16060 0.16155 0.20454 0.21945 0.21978 0.22194 0.22536 0.23354 0.24252 0.25053 0.25643 0.27388 0.29967 0.30691 0.30963 0.33726 0.34057 0.34092 0.34175 0.34276 0.34308 0.34338 0.35083 0.35301 0.35569 0.35766 0.35986 0.36169 0.36447 0.42847 0.45391 0.46760 0.52718 0.54180 0.57588 0.59977 0.91137 RFO step: Lambda=-2.90781004D-06. 1 2 3 0.00188144 0.00000237 0.00000000 0.00000158 0.00000125 0.00000125 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 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 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 D48 D49 D50 D51 2.81761 2.65457 2.64186 2.67331 2.38105 2.89008 2.91960 2.08977 2.08976 2.09050 2.09048 2.09005 2.08651 2.09006 2.74628 2.76150 2.63519 2.58788 2.07714 2.78568 2.06780 2.60138 2.05616 2.05351 2.05176 2.02070 1.85455 1.94151 1.90356 1.90362 1.92317 1.92320 1.86710 1.86985 1.89565 1.89574 1.95848 1.95857 1.88391 1.94261 1.93418 1.94260 1.88055 1.88068 1.88053 2.25174 2.18394 1.84751 2.19480 2.04883 2.03955 2.14411 1.92279 2.21628 2.10523 2.14092 2.03703 1.87145 2.20951 2.20223 1.93022 2.02342 2.32954 1.92104 2.01281 2.34933 -3.14110 1.02295 -1.02182 0.00139 3.13998 0.00018 -3.14152 -0.00010 3.14152 -3.14129 -1.06223 1.06267 -1.01648 1.06259 -3.09570 1.01699 3.09606 -1.06222 1.04978 -3.14095 -1.04852 -1.06358 1.02888 3.12131 -3.11994 -1.02748 1.06495 -0.00002 -3.14132 3.14145 0.00015 -3.14158 -0.00005 0.00013 -3.14153 3.14150 0.00004 -0.00019 3.14153 -3.14133 0.00017 -0.00003 3.14147 -3.14061 0.00107 -0.00218 3.13950 -0.00001 3.14154 -3.14154 0.00002 -0.00010 -0.00031 -0.00004 -0.00003 -0.00054 0.00008 0.00010 0.00011 0.00011 0.00007 0.00007 0.00007 0.00009 0.00007 0.00010 -0.00007 0.00025 -0.00023 0.00008 0.00040 0.00009 0.00039 0.00005 0.00006 0.00005 0.00015 0.00036 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00003 0.00002 -0.00005 -0.00004 0.00003 0.00003 -0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00013 0.00001 0.00012 -0.00011 -0.00010 0.00022 0.00013 -0.00011 -0.00002 -0.00006 0.00005 0.00001 0.00005 0.00013 -0.00017 -0.00026 0.00020 0.00006 -0.00027 0.00014 0.00013 0.00000 0.00003 -0.00004 -0.00009 0.00009 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00009 -0.00009 0.00010 0.00010 0.00000 0.00000 0.00000 0.00000 -0.00139 -0.00061 0.00052 -0.00119 -0.00019 0.00032 0.00001 0.00019 0.00019 0.00022 0.00021 0.00013 0.00010 0.00013 0.00037 -0.00041 0.00063 -0.00020 0.00008 0.00065 0.00014 0.00083 0.00010 -0.00002 0.00004 0.00084 0.00014 -0.00020 0.00008 0.00011 0.00012 0.00010 -0.00021 0.00020 0.00054 0.00048 -0.00044 -0.00042 -0.00029 0.00012 -0.00009 0.00014 -0.00005 -0.00007 -0.00006 0.00016 -0.00027 0.00010 -0.00030 -0.00037 0.00067 0.00030 -0.00016 -0.00015 -0.00010 0.00016 -0.00005 -0.00023 0.00098 -0.00075 -0.00032 -0.00008 0.00040 0.00030 0.00063 -0.00093 0.00002 0.00013 -0.00009 -0.00131 0.00134 -0.00002 -0.00001 0.00001 0.00002 0.00040 0.00093 -0.00007 0.00047 0.00100 0.00000 0.00033 0.00086 -0.00014 0.00008 0.00003 -0.00001 0.00003 -0.00002 -0.00006 0.00015 0.00010 0.00006 -0.00006 -0.00006 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00004 -0.00006 -0.00004 -0.00006 -0.00119 -0.00117 0.00160 0.00162 0.00000 -0.00001 0.00001 0.00000 0.00054 -0.00029 -0.00068 0.00054 -0.00061 -0.00005 0.00016 0.00011 0.00011 -0.00004 -0.00003 0.00002 0.00009 0.00002 0.00020 -0.00028 -0.00040 -0.00036 0.00009 0.00071 0.00008 0.00020 -0.00001 0.00012 0.00007 -0.00001 0.00131 0.00022 0.00009 0.00003 -0.00002 -0.00001 -0.00033 -0.00003 -0.00010 -0.00011 -0.00013 -0.00019 0.00054 0.00012 -0.00010 0.00011 -0.00005 -0.00005 -0.00004 -0.00077 0.00015 0.00063 -0.00029 -0.00052 0.00081 0.00045 -0.00039 -0.00006 -0.00021 0.00007 0.00013 0.00029 0.00019 -0.00048 -0.00092 0.00096 -0.00004 -0.00130 0.00009 0.00122 -0.00009 0.00013 -0.00040 -0.00015 0.00020 -0.00031 -0.00011 0.00016 0.00011 -0.00041 -0.00062 -0.00014 -0.00023 -0.00044 0.00004 -0.00055 -0.00077 -0.00029 -0.00017 -0.00023 -0.00027 -0.00042 -0.00048 -0.00052 0.00000 -0.00006 -0.00010 0.00010 -0.00028 0.00027 -0.00010 -0.00006 0.00005 -0.00021 -0.00010 0.00018 -0.00006 0.00032 0.00008 -0.00029 -0.00015 0.00008 0.00022 0.00007 -0.00005 0.00045 0.00032 0.00003 0.00010 -0.00008 -0.00002 -0.00085 -0.00091 -0.00015 -0.00065 -0.00080 0.00027 0.00017 0.00030 0.00031 0.00018 0.00018 0.00015 0.00020 0.00015 0.00057 -0.00068 0.00024 -0.00056 0.00017 0.00136 0.00022 0.00103 0.00009 0.00010 0.00011 0.00082 0.00145 0.00002 0.00017 0.00014 0.00010 0.00008 -0.00053 0.00017 0.00044 0.00037 -0.00056 -0.00061 0.00026 0.00024 -0.00019 0.00026 -0.00010 -0.00012 -0.00010 -0.00061 -0.00012 0.00073 -0.00059 -0.00089 0.00148 0.00076 -0.00055 -0.00020 -0.00031 0.00023 0.00008 0.00006 0.00117 -0.00122 -0.00123 0.00087 0.00036 -0.00100 0.00072 0.00028 -0.00007 0.00026 -0.00049 -0.00146 0.00154 -0.00033 -0.00012 0.00018 0.00013 -0.00001 0.00031 -0.00022 0.00024 0.00056 0.00004 -0.00022 0.00010 -0.00043 -0.00010 -0.00020 -0.00028 -0.00039 -0.00050 -0.00058 0.00015 0.00005 -0.00004 0.00004 -0.00034 0.00024 -0.00014 -0.00005 0.00005 -0.00022 -0.00012 0.00018 -0.00008 0.00034 0.00009 -0.00033 -0.00021 0.00004 0.00016 -0.00112 -0.00123 0.00204 0.00193 0.00003 0.00009 -0.00007 -0.00001 2.81676 2.65366 2.64170 2.67266 2.38025 2.89035 2.91977 2.09007 2.09006 2.09068 2.09067 2.09020 2.08670 2.09021 2.74685 2.76082 2.63543 2.58732 2.07731 2.78704 2.06802 2.60241 2.05626 2.05361 2.05187 2.02153 1.85600 1.94154 1.90373 1.90376 1.92327 1.92329 1.86656 1.87002 1.89609 1.89611 1.95791 1.95796 1.88416 1.94285 1.93399 1.94286 1.88044 1.88056 1.88043 2.25113 2.18381 1.84824 2.19422 2.04794 2.04103 2.14487 1.92224 2.21608 2.10492 2.14115 2.03711 1.87151 2.21068 2.20100 1.92899 2.02430 2.32990 1.92004 2.01353 2.34961 -3.14117 1.02321 -1.02231 -0.00007 3.14153 -0.00014 3.14155 0.00007 -3.14154 -3.14130 -1.06192 1.06246 -1.01623 1.06315 -3.09566 1.01677 3.09615 -1.06265 1.04968 -3.14114 -1.04880 -1.06398 1.02838 3.12073 -3.11979 -1.02743 1.06491 0.00002 3.14153 -3.14150 0.00001 3.14156 0.00000 -0.00010 3.14153 -3.14150 -0.00003 0.00015 -3.14156 3.14153 -0.00004 0.00002 -3.14155 3.14146 -0.00016 -0.00013 3.14144 0.00002 -3.14155 3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000540 0.000116 0.004645 0.001882 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.052327e-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 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 13 5 9 12 13 9 5 6 14 15 16 17 18 19 20 8 11 12 10 21 10 22 13 23 24 25 1.491 1.4047 1.398 1.4147 1.26 1.5294 1.545 1.1059 1.1059 1.1062 1.1062 1.106 1.1041 1.106 1.4533 1.4613 1.3945 1.3694 1.0992 1.4741 1.0942 1.3766 1.0881 1.0867 1.0857 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 5 12 5 5 5 6 6 14 1 1 1 4 4 16 4 4 4 18 18 19 8 8 11 7 7 10 1 1 3 8 8 9 7 7 13 2 2 7 2 2 11 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 13 6 14 15 14 15 15 4 16 17 16 17 17 18 19 20 19 20 20 11 12 12 10 21 21 3 10 10 9 22 22 13 23 23 7 24 24 11 25 25 115.7777 106.2578 111.2405 109.0658 109.0696 110.1897 110.1914 106.9769 107.1347 108.6129 108.6176 112.2125 112.2176 107.9399 111.3035 110.8202 111.3029 107.7475 107.7548 107.7464 129.0151 125.1304 105.8546 125.7531 117.3895 116.8574 122.8484 110.1677 126.9836 120.621 122.6657 116.7133 107.2263 126.5955 126.1782 110.5937 115.9336 133.4727 110.0677 115.3257 134.6066 -DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001 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 D48 D49 D50 9 9 9 5 5 13 13 12 12 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 11 11 12 12 8 8 12 12 8 8 11 11 7 7 21 21 1 1 3 3 7 7 23 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 5 5 5 9 9 12 12 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 4 16 17 3 10 7 24 11 25 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 10 21 10 21 13 23 13 23 2 24 2 24 9 22 9 22 8 22 8 22 2 25 2 -179.972 58.6107 -58.5459 0.0798 179.9079 0.0106 180.0044 -0.0058 -180.0043 -179.9829 -60.8613 60.8867 -58.2399 60.8817 -177.3703 58.2694 177.3911 -60.8609 60.1479 -179.9629 -60.0755 -60.9388 58.9504 178.8378 -178.7594 -58.8703 61.0172 -0.001 180.0159 -180.0083 0.0086 180.001 -0.0029 0.0072 180.0033 -180.0051 0.0025 -0.011 -180.0034 180.0153 0.01 -0.0015 -180.0068 180.0562 0.0612 -0.1247 179.8803 -0.0008 -180.0028 180.003 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:6,4,8,10,11,5,13,12,7,9,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;;s7;s1s3;s8s9;s7;s2s7;s2s11;s4;s4;s5;s5;s6;s6;s6;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.959063 0.000000 2.310257 6.412332 0.000000 2.402173 9.307224 4.222400 0.000000 1.431534 8.298018 2.727430 1.521063 0.000000 3.759422 10.718022 5.158687 1.518074 2.517184 0.000000 4.784334 2.186835 4.327795 7.152485 6.111827 8.543318 0.000000 3.547307 3.604311 2.854657 5.949376 4.778509 7.264569 1.473531 0.000000 1.360514 6.014488 1.220853 3.661471 2.360865 4.871905 3.834757 2.438214 0.000000 2.293646 4.673318 2.404066 4.677155 3.630751 6.051390 2.492456 1.340677 1.480391 0.000000 5.167645 2.247578 5.275146 7.387574 6.583079 8.861174 1.376314 2.541157 4.523167 3.046490 0.000000 5.991874 1.358704 5.168897 8.385753 7.254506 9.732233 1.338990 2.476920 4.913050 3.710211 2.230929 0.000000 6.527628 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15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13232 0.85930 0.94926 0.88098 1.00666 1.18982 1.26016 0.14023 0.36304 0.45681 1.13230 0.85937 0.95932 0.84808 1.22635 1.03494 1.20249 0.31804 0.13308 0.44317 1.13246 0.85923 0.97339 0.83623 1.30471 1.06897 1.03277 0.43903 0.20632 0.37796 1.17423 0.81426 0.72622 0.59316 0.86565 0.88417 0.93834 0.05486 0.13190 0.21126 1.17433 0.81418 0.74921 0.58451 0.71587 0.92337 0.98101 -0.01001 0.10212 0.20568 1.17420 0.81438 0.72597 0.67051 0.87663 0.92383 0.92790 0.13557 0.21711 0.21447 1.17422 0.81395 0.76150 0.32613 0.93532 0.92221 0.83038 -0.14365 -0.29807 0.22734 1.17442 0.81392 0.76096 0.53404 0.92146 0.96506 0.71565 0.01793 0.16613 0.21353 1.17450 0.81396 0.80383 0.19101 0.89113 0.85891 0.74946 0.07189 0.06817 0.15879 1.17433 0.81398 0.75299 0.53624 0.90686 0.94467 0.78971 0.05086 0.13904 0.25479 1.17423 0.81409 0.74713 0.52854 0.92187 0.94555 0.81917 0.08124 0.12267 0.24508 1.17431 0.81406 0.76511 0.51569 0.81199 0.92812 0.86475 0.07777 0.15870 0.22380 1.17439 0.81411 0.77169 0.46520 0.94677 0.77811 0.85006 0.10795 0.06542 0.23326 0.51666 0.26638 0.51680 0.26614 0.51745 0.26487 0.51743 0.26461 0.51463 0.27193 0.51465 0.25814 0.51464 0.27203 0.51511 0.21690 0.51703 0.22946 0.51269 0.22096 0.51303 0.20472 0.51481 0.21881 0.2960 2.1189 0.0058 2.1395 -65.8439 -75.3757 -78.3130 1.6167 0.0216 -0.0516 7.3336 -2.1981 -5.1355 1.6167 0.0216 -0.0516 18.0803 9.5293 0.0327 -48.1517 16.1483 0.0515 -2.7821 -4.7551 -0.0064 0.1066 -5522.6766 -473.5295 -98.1559 -79.7592 0.6658 4.0181 -0.1513 -0.1060 0.1715 -914.8390 -964.0221 -99.7784 -0.2065 -0.1288 -6.8179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:6,4,8,10,11,5,13,12,7,9,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;;s7;s1s3;s8s9;s7;s2s7;s2s11;s4;s4;s5;s5;s6;s6;s6;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.155135 0.000000 2.341154 6.579475 0.000000 2.430170 9.543481 4.248940 0.000000 1.491015 8.532908 2.751304 1.529366 0.000000 3.821008 10.976091 5.208337 1.544984 2.537317 0.000000 4.872326 2.295746 4.387501 7.278059 6.237498 8.690915 0.000000 3.645495 3.694327 2.934698 6.075568 4.911508 7.416077 1.453268 0.000000 1.404736 6.137806 1.259998 3.734786 2.453183 4.980528 3.848376 2.470813 0.000000 2.360967 4.801452 2.448544 4.777567 3.740828 6.178334 2.512583 1.369449 1.474117 0.000000 5.358978 2.287505 5.446326 7.625189 6.826449 9.124608 1.461322 2.630834 4.644192 3.173458 0.000000 6.144212 1.398012 5.294113 8.570219 7.439042 9.937993 1.394483 2.527626 4.996153 3.795931 2.278920 0.000000 6.719601 1.414655 6.623474 9.001127 8.176744 10.497549 2.285159 3.704463 5.930459 4.478163 1.376592 2.250120 0.000000 2.642570 9.473595 4.642007 1.105858 2.160277 2.188430 7.257080 6.151030 3.974700 4.827224 7.477678 8.580009 8.844682 0.000000 2.642872 9.472034 4.641134 1.105853 2.160322 2.188448 7.255787 6.149948 3.974674 4.826554 7.476451 8.578545 8.843272 1.777634 0.000000 2.121276 8.742731 2.694597 2.200438 1.106246 2.823626 6.468478 5.100474 2.710116 4.064205 7.171317 7.590248 8.488183 2.535769 3.100121 0.000000 2.121329 8.740643 2.692797 2.200494 1.106236 2.823900 6.466634 5.098785 2.709715 4.063022 7.169640 7.588207 8.486313 3.100119 2.535761 1.789254 0.000000 4.165560 11.227189 5.252034 2.202691 2.808173 1.106008 8.941746 7.624632 5.183771 6.454734 9.464746 10.139303 10.824226 2.553785 3.114383 2.642884 3.191386 0.000000 4.621252 11.733430 6.229329 2.195163 3.499557 1.104133 9.472368 8.264058 5.884286 6.972656 9.778187 10.764336 11.154622 2.532903 2.532420 3.835955 3.835870 1.785175 0.000000 4.165376 11.225465 5.250419 2.202687 2.807592 1.106012 8.940268 7.623236 5.183165 6.453812 9.463528 10.137557 10.822812 3.114380 2.554302 3.190135 2.642552 1.786775 1.785167 0.000000 3.998436 4.118847 2.583984 6.367371 5.033607 7.570509 2.188585 1.099177 2.632673 2.107998 3.570127 2.766266 4.454538 6.548100 6.547049 5.080005 5.078294 7.685568 8.506825 7.683990 0.000000 2.473951 4.956875 3.369895 4.681603 3.964205 6.184860 2.821025 2.165716 2.195579 1.094234 2.943602 4.210604 4.319586 4.585606 4.585058 4.430847 4.429901 6.563076 6.840304 6.562475 3.106727 0.000000 4.971860 3.338043 5.528225 7.070093 6.462866 8.602795 2.283681 3.035639 4.535519 3.096659 1.088075 3.333339 2.201648 6.850055 6.849040 6.895362 6.893964 9.005550 9.163025 9.004657 4.101630 2.501218 0.000000 6.629763 2.112831 5.405219 9.053759 7.805634 10.338629 2.282668 3.005122 5.358736 4.367502 3.357610 1.086671 3.256293 9.132068 9.130557 7.867017 7.864895 10.474726 11.230335 10.472792 2.828014 4.973513 4.395509 0.000000 7.608723 2.119939 7.666386 9.813974 9.085960 11.333550 3.364180 4.765556 6.915180 5.446763 2.274424 3.248654 1.085745 9.604329 9.602905 9.430308 9.428457 11.692349 11.931845 11.690991 5.539419 5.156210 2.783321 4.177042 0.000000 3.1298449 0.2267101 0.2122524 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4529 LenP2D= 15132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.83D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.837074388311 -612.820264312041 0.016810076269 -613.012886458188 -0.192622146147 -613.022205052632 -0.009318594444 -613.098460718758 -0.076255666126 -613.102403011965 -0.003942293208 -613.103228836400 -0.000825824434 -613.103306007330 -0.000077170931 -613.103312218280 -0.000006210950 -613.103334908235 -0.000022689955 -613.103334577533 0.000000330703 -613.103335067484 -0.000000489952 -613.103335089213 -0.000000021729 -613.103335095376 -0.000000006163 -613.103335096951 -0.000000001575 -613.103335096978 -0.000000000027 -613.103335096982 -0.000000000004 -613.103335097 17 6.113496137814e+02 -2.873178140487e+03 9.282547905257e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16455865e-01 8.33628543e-01 2.28275581e-03 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 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 0.003765743 0.020524999 0.000086332 -0.042111464 -0.009298426 0.000233519 0.016502378 -0.051353274 0.000292700 -0.006887934 0.005658803 -0.000089823 0.026940130 -0.000582070 0.000060588 0.004275751 -0.000543795 0.000103786 0.096984094 -0.042348508 -0.000454423 -0.033404899 -0.003313031 0.000321580 -0.043217475 0.041299391 -0.000715380 0.015353571 0.000750310 0.000225818 -0.024330864 0.051929853 -0.000136674 -0.027071534 -0.042686858 0.000275144 -0.006808199 0.041643777 -0.000153785 -0.002359380 0.002834232 -0.005808418 -0.002258298 0.002888519 0.005891577 0.001567247 -0.006762363 -0.003869136 0.001463476 -0.006740370 0.003846944 0.002924576 -0.004354801 -0.005359125 0.005140848 0.003969921 0.000008430 0.003019579 -0.004430409 0.005279455 0.004178507 -0.006753545 -0.000006232 0.001477634 0.006257825 -0.000027282 0.004150920 0.001424127 -0.000011387 0.002946690 -0.003738447 0.000006569 -0.002241096 0.003724143 -0.000000776 0.096984094 0.020110208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -613.125134529886 -613.125380427260 -0.000245897375 -613.125376263399 0.000004163861 -613.125382044046 -0.000005780647 -613.125405939844 -0.000023895798 -613.125405009092 0.000000930752 -613.125406162361 -0.000001153268 -613.125406168022 -0.000000005661 -613.125406190071 -0.000000022049 -613.125406192140 -0.000000002070 -613.125406192311 -0.000000000170 -613.125406192331 -0.000000000021 -613.125406192325 0.000000000006 -613.125406192 13 6.102270513479e+02 -2.841017315494e+03 9.129618356486e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.845718 -18.797766 -18.749455 -10.020254 -9.970228 -9.968982 -9.948128 -9.935717 -9.933915 -9.924037 -9.918746 -9.899711 -9.890567 -1.033284 -0.995417 -0.918408 -0.768327 -0.725162 -0.711369 -0.693032 -0.637961 -0.592591 -0.549046 -0.534381 -0.526935 -0.497540 -0.478044 -0.444499 -0.435463 -0.414369 -0.408390 -0.407212 -0.388716 -0.384900 -0.383189 -0.372390 -0.345689 -0.339336 -0.330506 -0.325574 -0.315078 -0.301410 -0.293246 -0.292577 -0.248353 -0.241246 -0.221591 -0.213460 -0.096715 -0.043258 0.006833 0.055401 0.060867 0.062311 0.087609 0.095536 0.096313 0.111187 0.116235 0.121489 0.122299 0.132501 0.154826 0.157183 0.170350 0.174058 0.186089 0.189334 0.200378 0.221640 0.225944 0.231915 0.239167 0.246069 0.259560 0.264471 0.274921 0.275133 0.281263 0.298802 0.299740 0.302034 0.311308 0.320908 0.321418 0.326656 0.336948 0.339036 0.358685 0.368186 0.391154 0.392871 0.394897 0.400151 0.403312 0.420331 0.453271 0.463052 0.473388 0.485467 0.487178 0.515675 0.559315 0.570548 0.620545 0.632338 0.658402 0.684694 0.696401 0.731359 0.738248 0.789541 0.818954 0.827036 0.834426 0.848641 0.864001 0.887097 0.918386 0.934250 0.945289 0.954142 0.981893 1.013652 1.025288 1.040714 1.079126 1.080636 1.096756 1.111321 1.118132 1.177144 1.185713 1.193568 1.314047 1.325238 1.336403 1.407832 1.642648 1.661632 1.754599 22.282701 22.437337 22.448579 22.491812 22.545698 22.590031 22.627610 22.646733 22.684332 22.739849 41.449694 41.517133 41.558110 29.116373 29.115731 29.117401 15.957107 15.955527 15.956378 15.959115 15.954655 15.954682 15.954420 15.953903 15.957937 15.957852 2.502844 2.478551 2.804341 1.702531 1.597413 1.608616 1.751447 1.618619 1.656553 1.608991 1.430484 1.381800 1.622893 1.350378 1.648271 1.029632 1.545459 1.730967 1.539169 1.258686 1.267784 1.731174 1.563175 1.209303 1.802249 1.786866 1.437191 1.640912 1.327571 1.213356 1.853761 2.253319 1.407994 2.429350 1.410797 1.780924 1.755147 1.960298 2.012488 1.655077 1.929287 1.117123 1.221409 1.321544 1.594622 1.191939 1.528842 1.217846 1.401483 1.443524 1.280574 1.329063 0.850670 1.419378 2.008223 1.651452 1.440311 1.577446 1.057472 1.400888 1.232326 1.406013 1.060066 1.318680 1.682086 1.595355 1.405331 1.291885 1.379969 1.915833 1.221973 1.363218 1.904355 2.012232 1.675491 1.699173 1.289454 2.423801 2.233204 1.531362 2.348314 2.071010 1.432793 2.499968 2.568295 1.943358 2.913768 1.435110 2.211395 2.404171 2.564913 1.996101 3.159433 2.032276 2.510331 2.708444 2.675406 2.506006 2.606066 2.628152 2.563248 2.742293 2.846249 3.008963 2.828003 2.917276 2.950479 2.835640 2.940718 3.056870 2.811678 2.803688 2.481913 2.650139 2.852878 2.571631 2.649018 2.706006 2.832342 2.697515 2.663900 2.819399 2.829857 2.751282 2.845647 5.165571 5.044900 5.379145 57.407662 57.405931 57.398880 57.408073 57.397688 57.398618 57.398288 57.377360 57.391796 57.388663 105.848872 105.850017 105.840728 6.102270513479D+02 PT659.400S 2017-06-21T19:12:24.000+02:00 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 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 -0.238577 -0.157147 -0.231072 -0.394050 -0.240281 -0.680572 0.450656 -0.283100 0.218342 -0.363459 -0.399588 -0.334307 -0.206938 0.216959 0.217051 0.217676 0.217959 0.213439 0.227204 0.213332 0.267983 0.253506 0.266352 0.282253 0.266379 0.00000 -9.96898 -9.94813 -9.93572 -9.93391 -9.92404 -9.91875 -9.89971 -9.89057 -1.03328 -0.99542 -0.91841 -0.76833 -0.72516 -0.71137 -0.69303 -0.63796 -0.59259 -0.54905 -0.53438 -0.52694 -0.49754 -0.47804 -0.44450 -0.43546 -0.41437 -0.40839 -0.40721 -0.38872 -0.38490 -0.38319 -0.37239 -0.34569 -0.33934 -0.33051 -0.32557 -0.31508 -0.30141 -0.29325 -0.29258 -0.24835 -0.24125 -0.22159 -0.21346 -0.09671 -0.04326 0.00683 0.05540 0.06087 0.06231 0.08761 0.09554 0.09631 0.11119 0.11623 0.12149 0.12230 0.13250 0.15483 0.15718 0.17035 0.17406 0.18609 0.18933 0.20038 0.22164 0.22594 0.23192 0.23917 0.24607 0.25956 0.26447 0.27492 0.27513 0.28126 0.29880 0.29974 0.30203 0.31131 0.32091 0.32142 0.32666 0.33695 0.33904 0.35869 0.36819 0.39115 0.39287 0.39490 0.40015 0.40331 0.42033 0.45327 0.46305 0.47339 0.48547 0.48718 0.51567 0.55931 0.57055 0.62055 0.63234 0.65840 0.68469 0.69640 0.73136 0.73825 0.78954 0.81895 0.82704 0.83443 0.84864 0.86400 0.88710 0.91839 0.93425 0.94529 0.95414 0.98189 1.01365 1.02529 1.04071 1.07913 1.08064 1.09676 1.11132 1.11813 1.17714 1.18571 1.19357 1.31405 1.32524 1.33640 1.40783 1.64265 1.66163 1.75460 22.28270 22.43734 22.44858 22.49181 22.54570 22.59003 22.62761 22.64673 22.68433 22.73985 41.44969 41.51713 41.55811 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84572 -18.79777 -18.74945 -10.02025 -9.97023 -9.96898 -9.94813 -9.93572 -9.93391 -9.92404 -9.91875 -9.89971 -9.89057 -1.03328 -0.99542 -0.91841 -0.76833 -0.72516 -0.71137 -0.69303 -0.63796 -0.59259 -0.54905 -0.53438 -0.52694 -0.49754 -0.47804 -0.44450 -0.43546 -0.41437 -0.40839 -0.40721 -0.38872 -0.38490 -0.38319 -0.37239 -0.34569 -0.33934 -0.33051 -0.32557 -0.31508 -0.30141 -0.29325 -0.29258 -0.24835 -0.24125 -0.22159 -0.21346 -0.09671 -0.04326 0.00683 0.05540 0.06087 0.06231 0.08761 0.09554 0.09631 0.11119 0.11623 0.12149 0.12230 0.13250 0.15483 0.15718 0.17035 0.17406 0.18609 0.18933 0.20038 0.22164 0.22594 0.23192 0.23917 0.24607 0.25956 0.26447 0.27492 0.27513 0.28126 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0.58078 1.24684 0.09350 -0.00124 -0.04905 -0.28379 -0.00134 0.00059 -3.07672 -1.52555 0.64991 -0.70647 -0.01851 -1.27878 -1.58865 1.19287 -1.20815 0.48347 -0.11381 -0.11303 0.00034 -0.03019 -0.00168 0.03117 -0.00062 0.02571 0.00685 -0.04948 -0.04583 -0.08421 -0.00217 0.00411 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13242 0.85925 0.95165 0.90488 0.97935 1.17489 1.25502 0.17364 0.38113 0.46874 1.13242 0.85928 0.96291 0.87939 1.19290 1.01394 1.20656 0.32782 0.16977 0.45295 1.13253 0.85917 0.97549 0.85544 1.29667 1.04837 1.03059 0.44812 0.22535 0.38983 1.17427 0.81428 0.72553 0.60827 0.85422 0.87779 0.93481 0.05739 0.12860 0.20691 1.17445 0.81417 0.75010 0.60593 0.68968 0.91143 0.97370 0.00259 0.10057 0.20835 1.17425 0.81440 0.72417 0.68512 0.86612 0.91672 0.92087 0.14073 0.21903 0.21770 1.17433 0.81407 0.75728 0.39559 0.92010 0.88949 0.81625 -0.13935 -0.26223 0.23889 1.17443 0.81396 0.75991 0.54922 0.91574 0.96184 0.71571 0.00970 0.15446 0.21554 1.17462 0.81397 0.80421 0.23201 0.87474 0.83797 0.73748 0.06139 0.06045 0.17162 1.17435 0.81404 0.75269 0.53577 0.89491 0.94006 0.78786 0.04570 0.13521 0.25771 1.17433 0.81414 0.74983 0.53983 0.91205 0.92040 0.80397 0.06706 0.13539 0.25337 1.17444 0.81412 0.76838 0.53199 0.79490 0.91617 0.83274 0.07822 0.14769 0.23424 1.17447 0.81414 0.77335 0.47535 0.94057 0.75385 0.84440 0.09732 0.05700 0.23985 0.51243 0.27239 0.51244 0.27239 0.51249 0.26625 0.51247 0.26619 0.51024 0.27708 0.51077 0.26405 0.51024 0.27710 0.50868 0.22400 0.51182 0.23794 0.51002 0.22996 0.51003 0.20935 0.51006 0.22377 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 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 -0.280969 -0.197933 -0.261554 -0.382079 -0.230962 -0.679117 0.395581 -0.270506 0.231526 -0.338286 -0.370376 -0.292880 -0.170290 0.215176 0.215173 0.221266 0.221338 0.212681 0.225174 0.212666 0.267320 0.250243 0.260020 0.280617 0.266173 0.00000 -1.22638966e-02 8.50111736e-01 -1.17992528e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0312 2.1608 -0.0030 2.1610 -65.1817 -75.0638 -79.0767 0.7442 0.0020 -0.0015 7.9257 -1.9564 -5.9693 0.7442 0.0020 -0.0015 27.8506 8.0668 -0.0917 -49.9960 19.7040 -0.0492 -0.4227 -5.1383 -0.0558 0.0724 -5763.9017 -476.9043 -100.0307 -115.4646 -0.0382 1.8315 0.1492 -0.2171 0.1848 -950.8080 -1020.0502 -101.4333 -0.0408 -0.1108 -6.0952 0 -613.1254062 4.795E-9 2.347E-4 5.8925532,-1.4545227,-4.4380305,0.5532831,0.0015089,-0.0011346 C01 [X(C10H12O3)] -0.0122639 0.8501117 -0.0011799 @ -0.000174130 -0.000257649 -0.000093411 0.000496585 0.000159099 -0.000019923 -0.000154363 0.000521153 -0.000148559 0.000035530 -0.000092663 -0.000007602 -0.000241447 0.000051116 -0.000018512 -0.000042376 -0.000037586 0.000003586 -0.000130614 0.000304547 -0.000000382 0.000543375 0.000075712 -0.000033379 0.000740002 -0.000571457 0.000375982 -0.000636373 0.000165585 -0.000108232 0.000616171 -0.000400993 0.000010682 -0.000381585 -0.000432336 0.000023716 -0.000641704 0.000263103 0.000005018 -0.000029891 0.000098575 -0.000061684 -0.000033433 0.000094459 0.000066722 0.000054813 -0.000012903 -0.000065241 0.000045508 -0.000009329 0.000071851 0.000039805 -0.000040421 -0.000043000 0.000051943 0.000070111 -0.000002072 0.000041084 -0.000037619 0.000044432 -0.000145575 -0.000093668 0.000005836 0.000016780 0.000090870 -0.000007094 -0.000090790 0.000124534 -0.000000665 0.000054111 -0.000071603 0.000001908 -0.000033427 0.000039364 0.000000021 168.10519999999997 AuxInfo=1/0/N:6,4,8,10,11,5,13,12,7,9,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;;s7;s1s3;s8s9;s7;s2s7;s2s11;s4;s4;s5;s5;s6;s6;s6;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000097884 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:6,4,8,10,11,5,13,12,7,9,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;;s7;s1s3;s8s9;s7;s2s7;s2s11;s4;s4;s5;s5;s6;s6;s6;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25002.inp" -scrdir="/scratch/" chk=000097884-Freq.chk nprocshared=8 mem=31GB #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 000097884 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 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 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 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 (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| 0.000742 0.000235 0.004150 0.001803 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.305547e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 704.7030315460 154 360 154 48 48 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 25 25 25 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 0 168.10519999999997 AuxInfo=1/0/N:6,4,8,10,11,5,13,12,7,9,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;;s7;s1s3;s8s9;s7;s2s7;s2s11;s4;s4;s5;s5;s6;s6;s6;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.155134 0.000000 2.341154 6.579475 0.000000 2.430170 9.543480 4.248940 0.000000 1.491015 8.532907 2.751304 1.529366 0.000000 3.821009 10.976091 5.208337 1.544985 2.537318 0.000000 4.872326 2.295746 4.387501 7.278059 6.237498 8.690915 0.000000 3.645495 3.694327 2.934698 6.075568 4.911508 7.416077 1.453269 0.000000 1.404736 6.137806 1.259998 3.734785 2.453183 4.980528 3.848376 2.470813 0.000000 2.360967 4.801451 2.448544 4.777566 3.740827 6.178335 2.512583 1.369449 1.474117 0.000000 5.358977 2.287505 5.446326 7.625189 6.826448 9.124608 1.461322 2.630834 4.644192 3.173458 0.000000 6.144212 1.398012 5.294113 8.570218 7.439041 9.937993 1.394482 2.527625 4.996153 3.795930 2.278920 0.000000 6.719601 1.414654 6.623475 9.001127 8.176744 10.497550 2.285159 3.704463 5.930459 4.478164 1.376593 2.250120 0.000000 2.642570 9.473595 4.642007 1.105858 2.160277 2.188430 7.257080 6.151030 3.974700 4.827224 7.477678 8.580009 8.844683 0.000000 2.642873 9.472034 4.641134 1.105853 2.160323 2.188448 7.255788 6.149949 3.974674 4.826555 7.476452 8.578545 8.843273 1.777635 0.000000 2.121277 8.742730 2.694597 2.200438 1.106246 2.823626 6.468478 5.100474 2.710116 4.064204 7.171317 7.590248 8.488184 2.535770 3.100122 0.000000 2.121330 8.740643 2.692797 2.200493 1.106236 2.823901 6.466634 5.098785 2.709714 4.063022 7.169640 7.588206 8.486313 3.100118 2.535761 1.789254 0.000000 4.165560 11.227189 5.252034 2.202691 2.808174 1.106008 8.941746 7.624633 5.183771 6.454734 9.464746 10.139303 10.824227 2.553784 3.114383 2.642885 3.191387 0.000000 4.621252 11.733429 6.229329 2.195164 3.499557 1.104133 9.472368 8.264058 5.884286 6.972656 9.778186 10.764336 11.154622 2.532902 2.532420 3.835955 3.835870 1.785175 0.000000 4.165377 11.225464 5.250419 2.202687 2.807593 1.106012 8.940268 7.623236 5.183165 6.453812 9.463528 10.137556 10.822812 3.114380 2.554302 3.190135 2.642552 1.786776 1.785167 0.000000 3.998437 4.118846 2.583985 6.367371 5.033607 7.570509 2.188585 1.099177 2.632673 2.107998 3.570126 2.766265 4.454538 6.548101 6.547049 5.080006 5.078294 7.685568 8.506825 7.683991 0.000000 2.473950 4.956875 3.369895 4.681602 3.964204 6.184860 2.821025 2.165717 2.195579 1.094235 2.943603 4.210604 4.319587 4.585606 4.585058 4.430847 4.429901 6.563076 6.840303 6.562474 3.106728 0.000000 4.971859 3.338043 5.528225 7.070092 6.462865 8.602794 2.283681 3.035639 4.535518 3.096658 1.088076 3.333339 2.201649 6.850055 6.849040 6.895361 6.893963 9.005550 9.163024 9.004656 4.101629 2.501218 0.000000 6.629763 2.112831 5.405220 9.053758 7.805634 10.338630 2.282669 3.005122 5.358737 4.367502 3.357610 1.086671 3.256293 9.132069 9.130558 7.867017 7.864895 10.474727 11.230335 10.472792 2.828014 4.973514 4.395509 0.000000 7.608723 2.119939 7.666387 9.813974 9.085960 11.333551 3.364181 4.765556 6.915181 5.446764 2.274425 3.248655 1.085745 9.604330 9.602905 9.430309 9.428457 11.692349 11.931845 11.690991 5.539419 5.156210 2.783322 4.177043 0.000000 C10H12O3 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 0 168.10519999999997 AuxInfo=1/0/N:6,4,8,10,11,5,13,12,7,9,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.1/rA:25OOO1CCCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;;s7;s1s3;s8s9;s7;s2s7;s2s11;s4;s4;s5;s5;s6;s6;s6;s8;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 3.1298448 0.2267101 0.2122524 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= 5253 NPrTT= 26874 LenC2= 4529 LenP2D= 15132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.83D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.877412402625 -612.812684636064 0.064727766561 -613.019162074799 -0.206477438735 -613.044702572152 -0.025540497352 -613.115386822873 -0.070684250721 -613.123829360788 -0.008442537915 -613.125188187198 -0.001358826410 -613.125365883456 -0.000177696258 -613.125377566237 -0.000011682781 -613.125404424147 -0.000026857910 -613.125403786387 0.000000637760 -613.125404609563 -0.000000823176 -613.125404603193 0.000000006370 -613.125404621943 -0.000000018750 -613.125404625133 -0.000000003191 -613.125404625266 -0.000000000132 -613.125404625278 -0.000000000013 -613.125404625274 0.000000000004 -613.125404625 18 6.102270538122e+02 -2.841017336206e+03 9.129618462228e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182100. IVT= 92160 IEndB= 92160 NGot= 4160749568 MDV= 4089429329 LenX= 4089429329 LenY= 4089405172 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097441. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 5.72D+02 2.03D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 2.11D+02 2.74D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 9.54D-01 1.26D-01. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 1.01D-03 4.69D-03. 49 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 1.36D-07 3.43D-05. 8 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 4.52D-12 2.04D-07. 1 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 6.77D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 358 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.748 -0.179 109.618 0.033 0.021 62.752 386.999 22.531 219.759 0.116 0.099 95.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT563.800S 2017-06-21T19:13:48.000+02:00 -18.84572 -18.79777 -18.74945 -10.02025 -9.97023 -9.96898 -9.94813 -9.93572 -9.93391 -9.92404 -9.91875 -9.89971 -9.89057 -1.03328 -0.99542 -0.91841 -0.76833 -0.72516 -0.71137 -0.69303 -0.63796 -0.59259 -0.54905 -0.53438 -0.52694 -0.49754 -0.47804 -0.44450 -0.43546 -0.41437 -0.40839 -0.40721 -0.38872 -0.38490 -0.38319 -0.37239 -0.34569 -0.33934 -0.33051 -0.32557 -0.31508 -0.30141 -0.29325 -0.29258 -0.24835 -0.24125 -0.22159 -0.21346 -0.09671 -0.04326 0.00683 0.05540 0.06087 0.06231 0.08761 0.09554 0.09631 0.11119 0.11623 0.12149 0.12230 0.13250 0.15483 0.15718 0.17035 0.17406 0.18609 0.18933 0.20038 0.22164 0.22594 0.23192 0.23917 0.24607 0.25956 0.26447 0.27492 0.27513 0.28126 0.29880 0.29974 0.30203 0.31131 0.32091 0.32142 0.32666 0.33695 0.33904 0.35868 0.36819 0.39115 0.39287 0.39490 0.40015 0.40331 0.42033 0.45327 0.46305 0.47339 0.48547 0.48718 0.51567 0.55931 0.57055 0.62054 0.63234 0.65840 0.68469 0.69640 0.73136 0.73825 0.78954 0.81895 0.82704 0.83443 0.84864 0.86400 0.88710 0.91839 0.93425 0.94529 0.95414 0.98189 1.01365 1.02529 1.04071 1.07913 1.08064 1.09676 1.11132 1.11813 1.17714 1.18571 1.19357 1.31405 1.32524 1.33640 1.40783 1.64265 1.66163 1.75460 22.28270 22.43734 22.44858 22.49181 22.54570 22.59003 22.62761 22.64673 22.68433 22.73985 41.44969 41.51713 41.55811 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 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 -0.280969 -0.197933 -0.261554 -0.382068 -0.230978 -0.679124 0.395600 -0.270514 0.231529 -0.338283 -0.370390 -0.292881 -0.170294 0.215175 0.215172 0.221268 0.221341 0.212682 0.225175 0.212668 0.267321 0.250241 0.260024 0.280615 0.266173 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.280969 -0.197933 -0.261554 0.048280 0.211631 -0.028598 0.395600 -0.003193 0.231529 -0.088042 -0.110366 -0.012265 0.095880 0.00000 6.65440042e-03 -8.50176370e-01 -3.38598699e-04 2.20748042e+02 -1.78810063e-01 1.09617517e+02 3.33248841e-02 2.09259045e-02 6.27515407e+01 -28.0273 -3.8226 -1.9953 -0.0009 -0.0007 -0.0005 21.1679 41.6594 51.4601 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 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 -3.7271 40.2135 51.4408 62.9471 97.7538 130.7872 144.6306 211.1439 223.8240 231.2079 246.9135 311.4351 344.3911 403.5567 515.9690 582.1836 622.2185 649.3369 695.6826 729.5099 753.9072 755.9581 784.9418 844.2653 864.5450 875.6666 885.9660 888.0592 914.6441 965.0723 979.3515 985.5550 1001.9443 1051.2005 1058.7825 1123.1745 1136.0014 1139.9376 1141.8737 1203.7797 1224.9200 1253.2807 1276.4790 1293.6101 1299.7894 1310.2063 1369.2442 1391.7250 1394.7045 1469.8155 1477.3019 1478.7357 1489.3338 1491.8419 1553.5487 1605.2472 1659.3164 2980.3927 2994.9061 3004.7917 3043.0688 3062.7924 3084.8825 3085.6419 3112.6362 3160.5836 3227.9719 3254.6670 3273.9341 2.5254 2.2858 4.8025 4.8458 4.5248 4.4121 3.3619 1.0977 6.3153 2.9997 4.3223 4.7521 3.2962 4.2418 4.3648 3.7182 2.7424 7.4413 3.8170 1.3584 1.0766 5.7519 1.5472 6.1377 1.3891 1.1545 2.6911 1.9520 3.0100 2.8221 4.2683 5.2966 1.1529 2.8195 2.4558 2.5664 2.1637 2.1019 1.4638 1.2752 1.2673 1.4270 1.1014 1.3977 1.5846 1.6713 1.5869 4.2524 1.2123 1.0741 1.0586 1.0412 1.1190 4.0528 5.7151 11.7996 6.3013 1.0361 1.0580 1.0589 1.1021 1.1044 1.0990 1.1043 1.0906 1.0917 1.0930 1.0988 1.1087 0.0000 0.0022 0.0075 0.0113 0.0255 0.0445 0.0414 0.0288 0.1864 0.0945 0.1553 0.2716 0.2303 0.4070 0.6846 0.7425 0.6255 1.8486 1.0884 0.4259 0.3605 1.9367 0.5617 2.5776 0.6117 0.5216 1.2445 0.9070 1.4836 1.5486 2.4120 3.0312 0.6819 1.8356 1.6220 1.9075 1.6452 1.6092 1.1245 1.0887 1.1204 1.3206 1.0574 1.3781 1.5773 1.6903 1.7530 4.8527 1.3894 1.3672 1.3612 1.3415 1.4624 5.3144 8.1269 17.9144 10.2221 5.4226 5.5914 5.6327 6.0133 6.1038 6.1620 6.1947 6.2255 6.4252 6.7100 6.8579 7.0014 0.0875 0.6538 0.2746 0.1551 0.0740 1.4252 2.4139 0.1049 0.5964 2.5233 2.6515 18.6360 2.5594 1.3756 1.0669 18.2821 13.3206 18.1534 0.1553 13.6666 7.4947 29.5846 91.9917 26.7089 4.6127 2.0325 11.7629 13.4194 3.6436 36.9446 1.5725 125.0351 49.3013 11.1776 31.7093 498.8652 14.0426 54.7995 0.3189 47.8118 0.3827 56.9190 0.0422 56.8698 25.4238 87.0642 1.6879 2.3185 13.3935 2.3904 2.0800 13.2255 17.8791 1.7334 8.6426 249.1637 209.3722 34.1273 11.2497 37.8779 1.5972 0.2571 43.5370 96.0349 1.0604 8.9585 1.4696 0.9025 0.2096 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 0.00 0.00 0.13 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.15 0.00 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.10 0.00 0.00 -0.14 0.00 0.00 0.05 0.04 0.20 -0.29 -0.04 -0.20 -0.29 0.06 0.19 0.28 -0.06 -0.19 0.28 0.04 0.22 0.02 0.00 0.00 -0.36 -0.04 -0.22 0.02 0.00 0.00 -0.10 0.00 0.00 0.14 0.00 0.00 0.22 0.00 0.00 -0.25 0.00 0.00 0.11 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 0.20 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.05 -0.11 0.21 -0.27 0.11 -0.21 -0.27 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