Gaussian 09 GINC-KIMIK2031 CBGUSER 000244758 EM64L-G09RevD.01 24-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 161.05820959999994 0 1 AuxInfo=1/0/N:9,8,7,6,10,11,1,2,3,5,4/E:(7,8,9)/CRV:5.3,10.1/rA:20FFFOO1CCCCC3CHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s4s5;s1s2s3s10;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24779.inp" -scrdir="/scratch/" chk=000244758.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 19 19 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 0 0 0 0 0 0 0 0 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 (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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 6 10 10 7 8 12 9 13 14 15 16 17 18 19 20 11 1.3354 1.3367 1.3368 1.4987 1.3466 1.2003 1.5282 1.515 1.1113 1.5237 1.1138 1.1084 1.0983 1.1005 1.0973 1.0981 1.0961 1.0972 1.5521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 7 7 8 6 6 6 9 9 13 6 6 6 15 15 16 7 7 7 18 18 19 4 4 5 1 1 1 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 7 8 12 8 12 12 9 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 5 11 11 2 3 10 3 10 10 118.4292 101.4351 107.2222 106.7188 114.5408 113.561 112.2477 112.2408 108.9583 109.8425 109.7647 110.268 105.5399 112.0205 111.3898 111.6005 107.0452 107.5411 106.9663 111.421 112.1498 111.0711 107.6545 107.029 107.2622 127.1702 106.3746 126.4543 105.4194 105.4138 113.3857 105.4499 113.2266 113.1763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 6 6 6 13 13 13 14 14 14 4 4 4 5 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 7 8 12 5 11 9 13 14 9 13 14 9 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 2 3 1 2 3 161.1291 -78.4503 42.0132 -0.7053 179.6136 -88.316 33.4712 148.6291 156.5696 -81.6433 33.5147 25.7885 147.5756 -97.2664 -54.4005 65.4672 -175.0507 57.2972 177.1649 -63.353 -171.2857 -51.418 68.0641 58.6786 -62.0811 177.9065 -62.6471 176.5931 56.5808 -178.5063 60.734 -59.2784 0.1305 120.184 -119.8781 -179.5536 -59.5001 60.4378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3352 LenP2D= 11722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.52D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00287 0.00397 0.00491 0.00538 0.02556 0.03452 0.03919 0.04118 0.04874 0.05276 0.05552 0.05589 0.05632 0.05879 0.08194 0.08774 0.10188 0.11140 0.12303 0.15902 0.15907 0.16002 0.16008 0.16031 0.16049 0.18528 0.19257 0.21952 0.23292 0.24994 0.25028 0.25145 0.25883 0.27513 0.30041 0.30859 0.32025 0.32334 0.32455 0.32690 0.33232 0.33517 0.33736 0.33874 0.33985 0.34000 0.34157 0.34487 0.52595 0.56785 0.58004 0.58486 1.01102 RFO step: Lambda=-2.39353621D-07. 1 2 3 0.00299363 0.00000603 0.00000000 0.00000540 0.00000168 0.00000168 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 A33 A34 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 2.64860 2.66407 2.66547 2.88762 2.57818 2.35456 2.89719 2.89539 2.09193 2.91470 2.09130 2.09408 2.08584 2.08415 2.08813 2.08539 2.09044 2.08690 2.93759 2.04253 1.83455 1.88362 1.85214 2.00444 1.94460 1.93424 1.98360 1.89762 1.86762 1.92495 1.92126 1.86420 1.93360 1.94226 1.90930 1.90395 1.89039 1.88293 1.93447 1.94269 1.93244 1.88775 1.88383 1.88050 2.23277 1.92829 2.12212 1.87465 1.87432 1.99979 1.87503 1.91775 1.91772 2.69176 -1.44451 0.62968 -0.00980 3.13464 -1.09863 1.05239 3.05996 3.11728 -1.01487 0.99270 0.89994 3.05097 -1.22465 -1.04777 1.07371 -3.13056 0.99171 3.11319 -1.09107 -3.06885 -0.94737 1.13154 1.07696 -1.02485 -3.11615 -1.05905 3.12232 1.03103 -3.11175 1.06963 -1.02167 0.03087 2.14296 -2.08076 -3.10808 -0.99600 1.06347 0.00013 0.00005 0.00017 -0.00003 0.00005 0.00004 0.00015 0.00004 0.00001 0.00004 0.00002 -0.00006 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00010 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00004 -0.00003 0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00004 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00008 -0.00017 -0.00016 -0.00026 0.00003 -0.00007 -0.00008 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00002 0.00003 0.00027 0.00003 0.00005 0.00000 0.00004 -0.00005 -0.00014 0.00010 0.00003 0.00003 -0.00009 -0.00006 0.00005 0.00005 -0.00009 0.00002 0.00011 -0.00004 0.00001 0.00000 0.00004 -0.00003 -0.00007 -0.00001 0.00010 -0.00002 0.00007 -0.00014 0.00010 0.00009 0.00007 -0.00011 0.00008 -0.00006 -0.00004 -0.00086 -0.00089 -0.00075 0.00011 0.00000 0.00042 0.00038 0.00040 0.00041 0.00037 0.00039 0.00043 0.00039 0.00041 0.00117 0.00106 0.00114 0.00120 0.00109 0.00118 0.00106 0.00096 0.00104 0.00086 0.00087 0.00096 0.00084 0.00086 0.00095 0.00080 0.00081 0.00090 0.00090 0.00088 0.00091 0.00079 0.00077 0.00080 0.00028 0.00008 0.00032 -0.00019 0.00012 0.00004 0.00041 0.00016 0.00004 0.00012 0.00009 -0.00019 0.00001 -0.00007 -0.00004 -0.00003 0.00001 -0.00006 -0.00037 -0.00007 0.00023 0.00001 0.00003 0.00016 -0.00011 -0.00029 -0.00029 0.00014 0.00027 -0.00005 -0.00007 0.00003 -0.00023 -0.00005 -0.00005 0.00005 -0.00009 0.00039 -0.00027 0.00005 0.00018 -0.00005 0.00005 0.00005 0.00004 0.00008 -0.00012 -0.00019 -0.00015 0.00013 -0.00002 0.00016 0.00006 -0.00262 -0.00230 -0.00262 -0.00022 -0.00059 0.00049 0.00034 0.00057 0.00023 0.00008 0.00031 0.00060 0.00044 0.00068 0.00273 0.00260 0.00302 0.00312 0.00299 0.00341 0.00285 0.00271 0.00313 0.00084 0.00106 0.00084 0.00090 0.00112 0.00090 0.00094 0.00116 0.00094 0.00659 0.00655 0.00666 0.00624 0.00620 0.00630 0.00020 -0.00009 0.00016 -0.00045 0.00016 -0.00003 0.00033 0.00018 0.00005 0.00012 0.00007 -0.00016 0.00003 -0.00004 -0.00005 -0.00004 0.00003 -0.00004 -0.00010 -0.00004 0.00027 0.00002 0.00007 0.00011 -0.00025 -0.00019 -0.00026 0.00017 0.00018 -0.00011 -0.00003 0.00007 -0.00031 -0.00003 0.00006 0.00000 -0.00009 0.00039 -0.00023 0.00002 0.00011 -0.00007 0.00015 0.00003 0.00010 -0.00007 -0.00003 -0.00011 -0.00008 0.00002 0.00005 0.00010 0.00001 -0.00348 -0.00319 -0.00337 -0.00010 -0.00060 0.00090 0.00071 0.00097 0.00064 0.00044 0.00071 0.00102 0.00083 0.00109 0.00390 0.00366 0.00416 0.00432 0.00409 0.00458 0.00391 0.00367 0.00417 0.00170 0.00193 0.00181 0.00174 0.00197 0.00185 0.00174 0.00197 0.00184 0.00749 0.00743 0.00756 0.00703 0.00697 0.00711 2.64879 2.66397 2.66564 2.88718 2.57834 2.35452 2.89753 2.89556 2.09197 2.91482 2.09137 2.09391 2.08587 2.08411 2.08808 2.08535 2.09047 2.08686 2.93749 2.04249 1.83482 1.88364 1.85222 2.00455 1.94435 1.93405 1.98334 1.89779 1.86780 1.92484 1.92124 1.86427 1.93328 1.94223 1.90936 1.90395 1.89030 1.88331 1.93424 1.94270 1.93255 1.88768 1.88398 1.88054 2.23287 1.92822 2.12209 1.87454 1.87424 1.99980 1.87509 1.91785 1.91773 2.68828 -1.44770 0.62631 -0.00991 3.13404 -1.09773 1.05311 3.06094 3.11792 -1.01443 0.99340 0.90096 3.05180 -1.22355 -1.04387 1.07737 -3.12640 0.99603 3.11728 -1.08649 -3.06495 -0.94370 1.13571 1.07866 -1.02292 -3.11434 -1.05731 3.12430 1.03288 -3.11001 1.07160 -1.01982 0.03836 2.15039 -2.07320 -3.10105 -0.98902 1.07058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000035 0.008951 0.002994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.813435e-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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 6 10 10 7 8 12 9 13 14 15 16 17 18 19 20 11 1.4016 1.4098 1.4105 1.5281 1.3643 1.246 1.5331 1.5322 1.107 1.5424 1.1067 1.1081 1.1038 1.1029 1.105 1.1035 1.1062 1.1043 1.5545 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 6 4 4 4 7 7 8 6 6 6 9 9 13 6 6 6 15 15 16 7 7 7 18 18 19 4 4 5 1 1 1 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 7 8 12 8 12 12 9 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 5 11 11 2 3 10 3 10 10 117.0281 105.1117 107.9237 106.1199 114.8458 111.4173 110.8237 113.652 108.7255 107.0067 110.2913 110.0801 106.8107 110.7869 111.2836 109.3946 109.0882 108.3114 107.8839 110.8371 111.3078 110.7207 108.1601 107.9355 107.7449 127.928 110.4831 121.5887 107.4093 107.3904 114.5793 107.4313 109.879 109.8772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 6 6 6 13 13 13 14 14 14 4 4 4 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 6 6 6 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 7 8 12 5 11 9 13 14 9 13 14 9 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 1 2 3 1 2 154.2265 -82.7643 36.0778 -0.5616 179.6015 -62.9471 60.2977 175.323 178.6072 -58.148 56.8773 51.5627 174.8075 -70.1672 -60.0329 61.5191 -179.3677 56.8209 178.3729 -62.5139 -175.8324 -54.2804 64.8327 61.7051 -58.7196 -178.542 -60.6793 178.8959 59.0736 -178.29 61.2852 -58.5372 1.7688 122.7825 -119.2189 -178.0801 -57.0665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.05820959999994 AuxInfo=1/0/N:9,8,7,6,10,11,1,2,3,5,4/E:(7,8,9)/CRV:5.3,10.1/rA:20FFFOO1CCCCC3CHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s4s5;s1s2s3s10;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.125831 0.000000 2.125832 2.127365 0.000000 2.462647 3.289363 3.286670 0.000000 3.551766 3.005806 3.010566 2.281983 0.000000 3.945658 4.635485 4.628798 1.498690 2.808732 0.000000 4.360971 5.407905 5.589343 2.342993 4.202941 1.528203 0.000000 4.647983 5.462747 4.871670 2.426094 3.220700 1.515034 2.560077 0.000000 4.862298 5.568651 6.282352 3.129678 4.727635 2.533716 1.523690 3.864056 0.000000 2.416098 2.414948 2.414335 1.346626 1.200341 2.445623 3.601395 3.083805 4.192278 0.000000 1.335389 1.336676 1.336776 2.323960 2.462460 3.757385 4.595387 4.378101 5.091249 1.552076 0.000000 4.476482 4.673999 4.980263 2.107000 2.560583 1.111348 2.219968 2.192119 2.633957 2.590628 4.042982 0.000000 3.813979 5.238613 5.277592 2.338739 4.534268 2.163794 1.113827 2.988982 2.170262 3.683502 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0.49587 -0.19358 0.46288 0.56576 1.11159 0.93207 0.00579 0.17373 0.32947 -0.02527 0.01930 0.33719 -0.66331 -0.06386 0.59323 0.10021 -0.00472 -0.70098 0.21865 0.78107 -0.28409 0.10884 -0.08396 -0.57163 -0.72081 -1.08150 -1.06998 -1.47348 -0.59686 0.51799 0.01959 -0.82056 -0.96457 -0.38781 0.02117 0.10703 -0.08968 0.16932 -0.13467 -0.05233 0.00435 0.00440 0.00888 -0.08809 -0.07082 -0.02874 0.10443 0.00169 -0.01376 -0.01087 -0.00094 -0.00045 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 20 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|20 H 1S|2S 1.13096 0.86126 1.03087 0.89020 1.40855 1.27202 1.26615 0.47373 0.39300 0.38880 1.13096 0.86127 1.03005 0.89559 1.34322 1.31979 1.28228 0.44293 0.42845 0.39112 1.13096 0.86128 1.03009 0.89537 1.24156 1.34956 1.35424 0.37260 0.43833 0.45115 1.13239 0.85925 0.95343 0.88770 1.00012 1.21858 1.21441 0.15241 0.42177 0.40807 1.13248 0.85916 0.97933 0.83483 1.30001 1.05513 1.04674 0.40987 0.26766 0.27499 1.17453 0.81399 0.75740 0.53525 0.69673 0.87447 0.95529 -0.00318 0.00652 0.10737 1.17426 0.81423 0.72629 0.62528 0.90028 0.87875 0.89673 0.14356 0.10145 0.14200 1.17418 0.81432 0.72545 0.69503 0.93928 0.88278 0.91924 0.24457 0.14881 0.19508 1.17421 0.81436 0.72632 0.67703 0.92674 0.90250 0.89494 0.22693 0.17971 0.17908 1.17444 0.81412 0.81047 0.18771 0.85763 0.84199 0.82267 0.09592 0.11665 0.11591 1.17463 0.81385 0.82963 0.23619 0.84388 0.78894 0.74794 0.10436 0.08516 0.07861 0.51124 0.25270 0.50640 0.25554 0.51179 0.28252 0.50909 0.25423 0.50987 0.23540 0.50969 0.25838 0.51239 0.25754 0.51442 0.26892 0.51361 0.25915 -4.1552 0.6642 0.6002 4.2505 -62.6459 -64.8046 -65.9345 -1.2723 0.4660 3.2697 1.8158 -0.3430 -1.4728 -1.2723 0.4660 3.2697 9.0314 5.6249 -6.2815 3.5183 4.5233 -1.6662 6.4757 -0.4688 1.3319 1.7337 -1668.9171 -532.4744 -256.6876 38.3576 -3.9977 38.5951 -6.6598 5.8999 -7.1766 -359.9748 -325.3975 -139.2363 -8.8531 0.2897 11.5400 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.05820959999994 AuxInfo=1/0/N:9,8,7,6,10,11,1,2,3,5,4/E:(7,8,9)/CRV:5.3,10.1/rA:20FFFOO1CCCCC3CHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s4s5;s1s2s3s10;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.265880 0.000000 2.266207 2.273394 0.000000 2.615211 3.395955 3.369826 0.000000 3.638691 2.927732 2.955780 2.345971 0.000000 4.137116 4.712595 4.686672 1.528063 2.849828 0.000000 4.685320 5.572783 5.792456 2.430425 4.243106 1.533128 0.000000 4.850506 5.580304 4.932115 2.474585 3.341328 1.532172 2.583030 0.000000 4.721361 5.354437 6.150625 2.963173 4.629091 2.574255 1.542393 3.958862 0.000000 2.488659 2.427814 2.428382 1.364315 1.245977 2.468011 3.660379 3.165131 4.005876 0.000000 1.401577 1.409764 1.410508 2.400445 2.449098 3.835565 4.774318 4.486725 4.899431 1.554505 0.000000 4.621196 4.664639 4.945281 2.121261 2.510279 1.107000 2.194403 2.186073 2.789569 2.558866 4.053993 0.000000 4.520398 5.834266 5.802494 2.640434 4.783353 2.159763 1.106670 2.811682 2.188057 3.995713 4.877876 3.093234 0.000000 5.766046 6.561735 6.724310 3.391620 4.913291 2.138284 1.108137 2.775064 2.186455 4.531788 5.772052 2.560896 1.778209 0.000000 4.737054 5.881909 4.978836 2.722474 4.029968 2.183175 2.832683 1.103778 4.281107 3.583385 4.637601 3.104148 2.610919 3.110320 0.000000 4.870729 5.321020 4.444632 2.741934 2.826384 2.188756 3.534004 1.102885 4.760298 2.940483 4.246448 2.509092 3.811592 3.789771 1.797464 0.000000 5.914873 6.556075 5.998684 3.441611 4.138530 2.166328 2.855122 1.104990 4.272109 4.138580 5.536133 2.548706 3.199846 2.595524 1.790452 1.784893 0.000000 3.842754 4.532935 5.485321 2.637354 4.383683 2.857496 2.192645 4.294580 1.103541 3.572592 4.163764 3.136812 2.543447 3.107070 4.521124 4.966001 4.843321 0.000000 5.255806 5.434706 6.453557 3.392016 4.520145 2.842888 2.200611 4.273776 1.106213 4.162261 5.183097 2.608100 3.114313 2.553329 4.833236 4.950218 4.469383 1.789542 0.000000 5.502205 6.297349 7.113589 3.950851 5.729668 3.525972 2.191769 4.768599 1.104338 5.062935 5.855922 3.809008 2.531866 2.525979 4.960163 5.671256 4.958652 1.785481 1.785477 0.000000 1.6773127 0.6202592 0.5492972 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 3570 NPrTT= 18403 LenC2= 3343 LenP2D= 11644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.91D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -682.946473284000 -682.857551502323 0.088921781677 -683.134468973240 -0.276917470916 -682.971507377154 0.162961596086 -683.226695041562 -0.255187664408 -683.250540945181 -0.023845903619 -683.251266294207 -0.000725349026 -683.251329193030 -0.000062898823 -683.251338490079 -0.000009297049 -683.251210100909 0.000128389170 -683.251210167942 -0.000000067033 -683.251210205204 -0.000000037262 -683.251210240424 -0.000000035220 -683.251210258621 -0.000000018196 -683.251210259022 -0.000000000402 -683.251210259024 -0.000000000001 -683.251210259034 -0.000000000010 -683.251210259 17 6.812380922644e+02 -2.992666027908e+03 9.371821324010e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63478548e+00 2.61303409e-01 2.36121589e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 9 9 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.028468683 -0.041836147 0.046110446 0.021668564 -0.030411410 -0.061305037 0.043048755 0.051320843 0.026246629 -0.006366445 -0.007868634 0.006302501 0.012350132 0.049260605 -0.050301327 -0.002428466 -0.003458729 0.005252757 -0.009509759 0.000969929 0.006345207 0.003629023 0.013132865 0.000802404 -0.002110244 -0.007785583 -0.001459909 0.001448567 -0.041888477 0.038760389 -0.025264030 0.016840049 -0.009717572 -0.002567102 0.000563920 0.003470545 -0.000050430 0.004441940 -0.004126360 0.000305468 0.000929054 -0.002300023 -0.000805551 -0.003920334 0.003772127 0.001563680 0.001348022 -0.001927442 -0.004979007 0.000242233 -0.001876707 0.004404097 -0.001921425 -0.001181169 -0.002618249 0.003704306 -0.004629265 -0.003250318 -0.003663027 0.001761808 0.061305037 0.020491922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -683.275051844783 -683.275210383387 -0.000158538604 -683.275210711260 -0.000000327873 -683.275133253740 0.000077457519 -683.275132554790 0.000000698950 -683.275133561319 -0.000001006529 -683.275133530422 0.000000030897 -683.275133605360 -0.000000074938 -683.275133606047 -0.000000000687 -683.275133606069 -0.000000000022 -683.275133606054 0.000000000015 -683.275133606 11 6.802864094855e+02 -2.963599266927e+03 9.233531172739e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 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 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 -24.320785 -24.319009 -24.318942 -18.843836 -18.802706 -10.171904 -10.074517 -9.988611 -9.919052 -9.911418 -9.897258 -1.207885 -1.130521 -1.128387 -1.048794 -0.974340 -0.761649 -0.699460 -0.678612 -0.611497 -0.581109 -0.547774 -0.534660 -0.529455 -0.515437 -0.446261 -0.435686 -0.418142 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6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 20 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|20 H 1S|2S 1.13104 0.86121 1.03385 0.90749 1.40755 1.24235 1.25753 0.48982 0.39833 0.40993 1.13105 0.86122 1.03316 0.91225 1.36335 1.33983 1.20166 0.46893 0.45777 0.38042 1.13105 0.86122 1.03314 0.91244 1.23406 1.31035 1.36031 0.39516 0.44153 0.47094 1.13243 0.85923 0.95429 0.90445 0.99725 1.20886 1.20187 0.17121 0.41862 0.40457 1.13258 0.85908 0.98310 0.85813 1.28886 1.04373 1.02945 0.42515 0.28410 0.29038 1.17456 0.81398 0.75523 0.54884 0.70178 0.84978 0.95778 0.00660 0.01624 0.11947 1.17428 0.81424 0.72614 0.62137 0.88143 0.87233 0.91374 0.13119 0.07880 0.16133 1.17421 0.81432 0.72551 0.69908 0.93622 0.87816 0.91076 0.22606 0.14899 0.18353 1.17424 0.81439 0.72413 0.69000 0.93200 0.87989 0.89702 0.23561 0.15475 0.18298 1.17454 0.81416 0.81207 0.19863 0.84052 0.83079 0.80616 0.07297 0.10580 0.11750 1.17490 0.81379 0.82273 0.32793 0.82727 0.75059 0.70233 0.10219 0.08047 0.07272 0.51234 0.25026 0.51065 0.26979 0.51031 0.28864 0.50722 0.26279 0.50817 0.23994 0.50650 0.27050 0.50884 0.25098 0.51002 0.28073 0.51030 0.26671 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F F F O O C C C C C C H H H H H H H H H -0.139097 -0.149643 -0.150202 -0.252774 -0.194558 0.055733 -0.374846 -0.696842 -0.685007 0.226860 0.325063 0.237405 0.219560 0.201048 0.229986 0.251894 0.223003 0.240179 0.209254 0.222984 0.00000 -1.78923739e+00 2.91667284e-01 3.61138598e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5478 0.7413 0.9179 4.6984 -62.0289 -64.9235 -66.4355 -1.7241 0.9809 3.3118 2.4338 -0.4609 -1.9729 -1.7241 0.9809 3.3118 4.8681 9.8609 2.7075 3.1215 6.0577 1.7860 5.9763 1.0135 3.6558 1.2463 -1658.0163 -568.5267 -264.3744 52.5765 36.8743 54.3922 -22.6224 43.4261 -22.8903 -364.2606 -329.9707 -148.8437 -13.2625 13.8697 18.5745 0 -683.2751336 6.309E-9 6.302E-5 1.8094437,-0.3426657,-1.466778,-1.2818143,0.7292424,2.4622576 C01 [X(C6H9F3O2)] -1.7892374 0.2916673 0.3611386 @ -0.000006172 -0.000103782 0.000086892 0.000037181 -0.000029371 -0.000021899 0.000117123 0.000091923 0.000088497 -0.000059952 0.000001530 0.000037622 0.000005648 -0.000001912 -0.000056005 0.000125056 -0.000023747 0.000007499 -0.000151777 0.000020352 0.000014441 0.000022039 0.000128922 -0.000039631 -0.000044615 -0.000033921 -0.000033018 0.000102439 -0.000023582 0.000061678 -0.000215281 0.000111540 -0.000176032 0.000036062 0.000011512 -0.000005770 -0.000000949 -0.000017372 0.000012814 0.000034075 -0.000059296 0.000013211 0.000000658 -0.000013814 0.000000866 -0.000017341 -0.000017203 -0.000005546 -0.000018863 -0.000043196 0.000025592 0.000003039 0.000013805 0.000006910 0.000014635 -0.000007524 -0.000002691 0.000016995 -0.000004863 -0.000015430 161.05820959999994 AuxInfo=1/0/N:9,8,7,6,10,11,1,2,3,5,4/E:(7,8,9)/CRV:5.3,10.1/rA:20FFFOO1CCCCC3CHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s4s5;s1s2s3s10;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000244758 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H9F3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 161.05820959999994 0 1 AuxInfo=1/0/N:9,8,7,6,10,11,1,2,3,5,4/E:(7,8,9)/CRV:5.3,10.1/rA:20FFFOO1CCCCC3CHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s4s5;s1s2s3s10;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16088.inp" -scrdir="/scratch/" chk=000244758-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 000244758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 19 19 19 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 0 0 0 0 0 0 0 0 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 (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| 0.000252 0.000071 0.048095 0.014996 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.361411e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 676.6845959416 128 300 128 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.05820959999994 AuxInfo=1/0/N:9,8,7,6,10,11,1,2,3,5,4/E:(7,8,9)/CRV:5.3,10.1/rA:20FFFOO1CCCCC3CHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s4s5;s1s2s3s10;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.265880 0.000000 2.266206 2.273394 0.000000 2.615211 3.395956 3.369827 0.000000 3.638690 2.927732 2.955780 2.345972 0.000000 4.137116 4.712595 4.686672 1.528063 2.849829 0.000000 4.685320 5.572783 5.792456 2.430424 4.243107 1.533128 0.000000 4.850506 5.580305 4.932115 2.474584 3.341329 1.532172 2.583029 0.000000 4.721361 5.354437 6.150625 2.963172 4.629091 2.574255 1.542393 3.958862 0.000000 2.488659 2.427814 2.428382 1.364316 1.245977 2.468011 3.660378 3.165131 4.005875 0.000000 1.401578 1.409765 1.410508 2.400445 2.449098 3.835566 4.774318 4.486725 4.899432 1.554505 0.000000 4.621196 4.664639 4.945281 2.121261 2.510279 1.106999 2.194402 2.186073 2.789569 2.558866 4.053993 0.000000 4.520397 5.834266 5.802493 2.640433 4.783353 2.159763 1.106669 2.811681 2.188056 3.995712 4.877876 3.093233 0.000000 5.766046 6.561735 6.724309 3.391619 4.913292 2.138284 1.108136 2.775064 2.186455 4.531788 5.772052 2.560896 1.778208 0.000000 4.737054 5.881909 4.978836 2.722473 4.029968 2.183175 2.832683 1.103778 4.281107 3.583385 4.637601 3.104148 2.610918 3.110320 0.000000 4.870729 5.321020 4.444632 2.741934 2.826385 2.188756 3.534004 1.102885 4.760297 2.940483 4.246448 2.509091 3.811592 3.789770 1.797464 0.000000 5.914873 6.556076 5.998684 3.441611 4.138531 2.166328 2.855122 1.104990 4.272108 4.138580 5.536133 2.548706 3.199846 2.595524 1.790453 1.784892 0.000000 3.842754 4.532935 5.485321 2.637353 4.383683 2.857495 2.192646 4.294580 1.103541 3.572592 4.163764 3.136812 2.543447 3.107069 4.521124 4.966000 4.843321 0.000000 5.255806 5.434706 6.453557 3.392016 4.520145 2.842889 2.200611 4.273776 1.106213 4.162261 5.183097 2.608101 3.114313 2.553329 4.833236 4.950218 4.469383 1.789543 0.000000 5.502205 6.297349 7.113589 3.950850 5.729669 3.525972 2.191770 4.768599 1.104338 5.062935 5.855923 3.809007 2.531867 2.525978 4.960163 5.671256 4.958651 1.785481 1.785477 0.000000 C6H9F3O2 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 0 161.05820959999994 AuxInfo=1/0/N:9,8,7,6,10,11,1,2,3,5,4/E:(7,8,9)/CRV:5.3,10.1/rA:20FFFOO1CCCCC3CHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s4s5;s1s2s3s10;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 1.6773127 0.6202591 0.5492972 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= 3570 NPrTT= 18403 LenC2= 3343 LenP2D= 11644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.91D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -682.953954444701 -683.033689457738 -0.079735013037 -683.087583577322 -0.053894119584 -682.419601992006 0.667981585316 -683.220744861664 -0.801142869658 -683.254999488442 -0.034254626778 -683.273902483281 -0.018902994839 -683.275049763699 -0.001147280418 -683.275067111960 -0.000017348261 -683.275071964039 -0.000004852079 -683.275126422553 -0.000054458515 -683.275126088340 0.000000334213 -683.275126552225 -0.000000463885 -683.275126569149 -0.000000016924 -683.275126585146 -0.000000015996 -683.275126585609 -0.000000000463 -683.275126585610 -0.000000000001 -683.275126585610 -0.000000000001 -683.275126586 18 6.802863737994e+02 -2.963599202695e+03 9.233531063686e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164212. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.87D-15 1.59D-09 XBig12= 7.52D+01 3.65D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.87D-15 1.59D-09 XBig12= 2.87D+01 1.25D+00. 60 vectors produced by pass 2 Test12= 5.87D-15 1.59D-09 XBig12= 2.60D-01 7.45D-02. 60 vectors produced by pass 3 Test12= 5.87D-15 1.59D-09 XBig12= 1.83D-04 2.86D-03. 36 vectors produced by pass 4 Test12= 5.87D-15 1.59D-09 XBig12= 3.85D-08 1.92D-05. 3 vectors produced by pass 5 Test12= 5.87D-15 1.59D-09 XBig12= 2.35D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 5.87D-15 1.59D-09 XBig12= 6.32D-16 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 282 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.229 -1.630 71.070 -4.746 2.329 64.452 121.470 -6.680 113.896 -13.574 20.393 123.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT537.500S 2018-01-24T02:24:09.000+01:00 -24.32079 -24.31902 -24.31894 -18.84382 -18.80271 -10.17190 -10.07451 -9.98861 -9.91905 -9.91143 -9.89726 -1.20788 -1.13052 -1.12839 -1.04879 -0.97434 -0.76165 -0.69946 -0.67862 -0.61150 -0.58111 -0.54777 -0.53466 -0.52946 -0.51544 -0.44626 -0.43568 -0.41815 -0.40668 -0.40271 -0.40174 -0.39599 -0.38413 -0.37769 -0.37487 -0.36858 -0.35765 -0.35061 -0.33139 -0.32834 -0.31784 -0.30927 -0.29060 -0.26752 -0.10171 0.00446 0.03345 0.04274 0.06898 0.07041 0.07565 0.10769 0.11143 0.11990 0.13366 0.14667 0.15050 0.16362 0.17262 0.18254 0.18715 0.19809 0.20054 0.22593 0.23900 0.24770 0.25537 0.27263 0.28264 0.30248 0.31448 0.32821 0.32922 0.35075 0.37176 0.39417 0.41117 0.43554 0.44696 0.45878 0.48158 0.50352 0.57794 0.61490 0.67663 0.69238 0.72233 0.73949 0.78390 0.80406 0.81968 0.83725 0.84786 0.86431 0.87657 0.92890 0.95003 0.97231 0.98971 1.02113 1.03961 1.05537 1.06162 1.07932 1.09322 1.11982 1.13740 1.14468 1.20936 1.21593 1.24056 1.34334 1.62950 1.69131 1.76426 1.84113 2.13125 22.20837 22.41056 22.45213 22.58058 22.60822 22.63993 41.47123 41.50027 52.88225 52.90808 53.02922 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 F F F O O C C C C C C H H H H H H H H H -0.139105 -0.149651 -0.150192 -0.252761 -0.194570 0.055773 -0.374941 -0.696981 -0.684866 0.226863 0.325073 0.237373 0.219592 0.201077 0.230039 0.251920 0.223058 0.240122 0.209224 0.222952 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F F F O O C C C C C C -0.139105 -0.149651 -0.150192 -0.252761 -0.194570 0.293147 0.045728 0.008036 -0.012567 0.226863 0.325073 0.00000 1.82897886e+00 8.40669444e-02 -2.54571111e-01 8.42291673e+01 -1.63020099e+00 7.10701203e+01 -4.74560520e+00 2.32874816e+00 6.44517006e+01 -20.7896 -10.4588 -6.0626 -0.0008 0.0008 0.0011 5.1384 39.9586 56.8593 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 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 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