Gaussian 09 GINC-KIMIK2063 CBGUSER 000103573 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 141.1014032 0 1 AuxInfo=1/0/N:5,6,7,8,9,11,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,11.1/rA:19FN1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s8s9;s2s3;s3;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24375.inp" -scrdir="/scratch/" chk=000103573.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 14.0030740 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 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 4 5 11 12 6 7 13 14 15 8 16 9 17 10 18 10 19 1.3394 1.1606 1.4911 1.5408 1.4855 1.099 1.3948 1.3949 1.0958 1.0958 1.097 1.3948 1.0851 1.395 1.0868 1.395 1.0861 1.3949 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 11 3 3 6 3 3 3 13 13 14 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 11 12 11 12 12 6 7 7 13 14 15 14 15 15 8 16 16 9 17 17 10 18 18 10 19 19 8 9 9 112.8322 112.3783 108.1378 109.5174 105.8989 107.7344 120.0033 119.9935 120.0033 111.4641 112.7609 109.9407 108.6628 107.4709 106.2785 119.9989 122.2912 117.699 120.0047 120.8161 119.179 120.0051 120.0559 119.9384 119.9895 120.0324 119.9781 119.9873 120.0142 119.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 2 2 11 11 3 3 18 18 -1 -2 179.3321 estimate D2E/DX2|estimate D2E/DX2 179.4399 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 5 5 11 11 12 12 4 4 4 11 11 11 12 12 12 3 3 7 7 3 3 6 6 4 4 16 16 4 4 17 17 6 6 18 18 7 7 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 7 6 7 6 7 13 14 15 13 14 15 13 14 15 8 16 8 16 9 17 9 17 10 18 10 18 10 19 10 19 1 9 1 9 1 8 1 8 34.4288 -145.5722 -89.9989 90.0 151.2168 -28.7842 50.6049 -71.9321 169.6708 176.5853 54.0482 -64.3489 -67.5026 169.9604 51.5633 179.9954 1.2246 -0.0036 -178.7743 -179.9913 -0.1069 0.0077 179.8921 -0.0012 -179.7402 178.8252 -0.9138 -0.007 179.9775 -179.8933 0.0912 179.9653 0.0018 -0.2954 179.7412 -179.9612 0.0022 0.0543 -179.9823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17646 LenC2= 3232 LenP2D= 11752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.71D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00242 0.01664 0.02103 0.02153 0.02155 0.02156 0.02168 0.02185 0.02221 0.02302 0.05299 0.05352 0.05485 0.05616 0.06306 0.08501 0.09817 0.14159 0.15045 0.15776 0.15948 0.16005 0.16065 0.16284 0.17363 0.19298 0.20568 0.22108 0.23503 0.24582 0.25277 0.28561 0.33785 0.33901 0.34066 0.34255 0.34552 0.34699 0.35226 0.35277 0.35527 0.35995 0.40420 0.42498 0.43326 0.43779 0.46737 0.47489 0.49383 1.32279 RFO step: Lambda=-7.58198169D-08. 1 2 0.00122166 0.00000078 0.00000045 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.66265 2.25463 2.90383 2.95306 2.79433 2.09479 2.67700 2.67855 2.08518 2.08431 2.08547 2.66880 2.07028 2.66757 2.07229 2.65460 2.06674 2.65588 2.06665 1.94331 1.96074 1.89268 1.91863 1.88307 1.86177 2.12757 2.07503 2.07944 1.90955 1.92900 1.93577 1.89047 1.90042 1.89783 2.10806 2.09288 2.08215 2.11189 2.09296 2.07832 2.06434 2.12314 2.09569 2.06047 2.12579 2.09691 2.07147 2.06953 2.14217 3.15229 3.15775 1.64227 -1.44728 -0.51840 2.67524 -2.57173 0.62191 1.00352 -1.07669 3.10025 -3.09528 1.10769 -0.99856 -1.07142 3.13155 1.02530 -3.08636 0.07013 0.00306 -3.12363 3.08748 -0.06017 -0.00352 3.13201 0.00068 -3.13542 3.12746 -0.00864 0.00022 3.13558 -3.13536 0.00000 -3.13981 -0.00418 -0.00362 3.13201 3.13936 0.00373 0.00390 -3.13174 0.00001 0.00007 0.00001 0.00003 -0.00001 0.00001 -0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00007 0.00001 -0.00004 0.00000 0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00008 -0.00009 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00006 -0.00009 0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00022 -0.00006 -0.00004 -0.00002 -0.00007 -0.00004 0.00013 -0.00008 -0.00003 0.00002 0.00008 -0.00002 0.00001 -0.00003 -0.00006 0.00000 0.00004 -0.00004 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00094 0.00051 0.00085 0.00042 0.00095 0.00053 -0.00017 -0.00025 -0.00022 -0.00011 -0.00018 -0.00015 -0.00021 -0.00028 -0.00025 -0.00046 -0.00055 -0.00004 -0.00013 0.00045 0.00051 0.00003 0.00009 0.00002 -0.00004 0.00011 0.00005 -0.00001 0.00003 -0.00006 -0.00002 -0.00005 0.00001 0.00001 0.00007 0.00004 -0.00002 0.00000 -0.00005 0.00009 0.00005 0.00002 0.00008 -0.00006 0.00004 -0.00014 0.00013 -0.00001 0.00001 -0.00001 0.00012 0.00002 -0.00015 0.00004 -0.00010 0.00000 0.00012 0.00001 -0.00003 -0.00004 -0.00012 -0.00002 0.00030 -0.00007 0.00036 -0.00042 0.00009 0.00014 0.00005 0.00006 -0.00009 -0.00012 -0.00004 -0.00003 0.00002 0.00002 -0.00006 0.00001 0.00004 -0.00005 -0.00005 0.00010 -0.00002 0.00004 -0.00003 0.00005 -0.00012 0.00007 0.00011 0.00009 0.00116 0.00069 0.00125 0.00078 0.00144 0.00097 0.00051 0.00050 0.00049 0.00041 0.00040 0.00039 0.00048 0.00048 0.00046 -0.00002 -0.00007 0.00044 0.00039 0.00015 -0.00003 -0.00031 -0.00050 -0.00032 -0.00010 -0.00027 -0.00005 0.00007 0.00001 0.00026 0.00019 0.00028 0.00007 0.00007 -0.00014 -0.00016 0.00005 -0.00010 0.00011 0.00008 0.00002 0.00007 -0.00002 -0.00004 0.00005 -0.00016 0.00015 -0.00001 0.00001 -0.00001 0.00014 -0.00001 -0.00016 0.00003 -0.00012 0.00000 0.00012 0.00000 0.00018 -0.00010 -0.00016 -0.00004 0.00023 -0.00011 0.00049 -0.00051 0.00005 0.00015 0.00013 0.00003 -0.00008 -0.00015 -0.00010 -0.00003 0.00006 -0.00003 -0.00003 -0.00001 0.00003 -0.00003 -0.00007 0.00010 -0.00002 0.00005 -0.00003 0.00006 -0.00011 0.00005 0.00010 0.00005 0.00210 0.00121 0.00210 0.00120 0.00239 0.00149 0.00033 0.00025 0.00027 0.00030 0.00022 0.00024 0.00028 0.00020 0.00021 -0.00049 -0.00063 0.00040 0.00026 0.00061 0.00047 -0.00028 -0.00041 -0.00030 -0.00014 -0.00016 0.00000 0.00007 0.00004 0.00020 0.00017 0.00024 0.00008 0.00008 -0.00008 -0.00012 0.00003 -0.00009 0.00006 2.66273 2.25465 2.90390 2.95304 2.79429 2.09485 2.67684 2.67871 2.08517 2.08432 2.08546 2.66894 2.07028 2.66741 2.07232 2.65447 2.06674 2.65601 2.06666 1.94349 1.96064 1.89252 1.91858 1.88330 1.86166 2.12806 2.07452 2.07949 1.90970 1.92913 1.93581 1.89039 1.90027 1.89773 2.10803 2.09293 2.08213 2.11186 2.09295 2.07836 2.06431 2.12307 2.09579 2.06045 2.12584 2.09688 2.07153 2.06942 2.14222 3.15239 3.15780 1.64437 -1.44608 -0.51631 2.67643 -2.56934 0.62340 1.00386 -1.07644 3.10052 -3.09498 1.10791 -0.99832 -1.07114 3.13175 1.02552 -3.08685 0.06950 0.00346 -3.12338 3.08809 -0.05970 -0.00380 3.13160 0.00038 -3.13556 3.12730 -0.00864 0.00029 3.13562 -3.13516 0.00017 -3.13957 -0.00410 -0.00354 3.13193 3.13924 0.00376 0.00381 -3.13167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000021 0.003772 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.101729e-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 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 4 5 11 12 6 7 13 14 15 8 16 9 17 10 18 10 19 1.409 1.1931 1.5366 1.5627 1.4787 1.1085 1.4166 1.4174 1.1034 1.103 1.1036 1.4123 1.0955 1.4116 1.0966 1.4048 1.0937 1.4054 1.0936 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 11 3 3 6 3 3 3 13 13 14 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 11 12 11 12 12 6 7 7 13 14 15 14 15 15 8 16 16 9 17 17 10 18 18 10 19 19 8 9 9 111.3434 112.342 108.4426 109.9291 107.8921 106.6717 121.9008 118.8902 119.143 109.4092 110.5234 110.9116 108.3158 108.8862 108.7376 120.783 119.913 119.2986 121.0021 119.9177 119.0792 118.2777 121.6472 120.0743 118.0563 121.7989 120.1439 118.6865 118.5754 122.7372 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 2 11 3 18 -1 180.6131 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 5 5 11 11 12 12 4 4 4 11 11 11 12 12 12 3 3 7 7 3 3 6 6 4 4 16 16 4 4 17 17 6 6 18 18 7 7 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 7 6 7 6 7 13 14 15 13 14 15 13 14 15 8 16 8 16 9 17 9 17 10 18 10 18 10 19 10 19 1 9 1 9 1 8 1 94.0949 -82.9231 -29.7023 153.2797 -147.3491 35.6328 57.4976 -61.6898 177.6312 -177.3467 63.4659 -57.2131 -61.388 179.4246 58.7456 -176.8355 4.0182 0.1752 -178.9711 176.8997 -3.4474 -0.2018 179.451 0.0389 -179.6464 179.1904 -0.495 0.0127 179.6555 -179.643 -0.0002 -179.8977 -0.2395 -0.2072 179.451 179.8723 0.2138 0.2233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 141.1014032 AuxInfo=1/0/N:5,6,7,8,9,11,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,11.1/rA:19FN1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s8s9;s2s3;s3;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.053018 0.000000 5.620308 2.646073 0.000000 4.129168 3.490615 1.491140 0.000000 6.378239 3.483070 1.540812 2.525999 0.000000 3.638066 4.194964 2.499807 1.394805 2.900094 0.000000 3.638299 4.193993 2.499732 1.394861 3.750966 2.415961 0.000000 2.368068 5.330633 3.781464 2.415840 4.257843 1.394782 2.789672 0.000000 2.368333 5.330049 3.781670 2.416142 4.877617 2.789929 1.394993 2.416129 0.000000 1.339400 5.815696 4.280908 2.789768 5.081372 2.416082 2.416018 1.394996 1.394932 0.000000 6.336632 1.160637 1.485501 2.473231 2.471884 3.306247 3.306170 4.534215 4.534372 5.037312 0.000000 6.053182 3.161467 1.099007 2.109888 2.123601 3.341516 2.596595 4.491152 3.968485 4.739501 2.099789 0.000000 6.177478 4.511593 2.193317 2.739013 1.095834 2.959150 3.838856 4.152762 4.819585 4.947939 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6.147661 2.738209 2.514759 1.795490 1.793448 0.000000 4.586328 3.024565 2.798672 2.180566 3.596020 1.095546 3.438711 2.170024 3.929984 3.411638 2.601848 3.750274 4.236839 3.248837 4.411771 0.000000 4.583353 5.247164 2.736276 2.182238 3.345996 3.439647 1.096611 3.926356 2.167933 3.409297 4.097094 2.466423 2.870401 4.036451 4.136821 4.348596 0.000000 2.645074 5.468661 4.772900 3.458930 5.509550 2.193497 3.923202 1.093670 3.448266 2.170076 4.989259 5.549603 5.759257 5.134087 6.514431 2.522351 5.019723 0.000000 2.644706 6.944895 4.737895 3.462059 5.353111 3.927910 2.194457 3.448609 1.093625 2.171394 5.906084 4.779294 4.850132 5.667595 6.334285 5.023301 2.521032 4.336270 0.000000 2.5426384 0.5968865 0.5238065 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17646 LenC2= 3228 LenP2D= 11673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.24D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -501.515765973191 -501.541193036632 -0.025427063440 -501.630567217212 -0.089374180580 -501.312235791202 0.318331426009 -501.651591958870 -0.339356167668 -501.683315188809 -0.031723229939 -501.683623675399 -0.000308486589 -501.683646515354 -0.000022839955 -501.683649870019 -0.000003354665 -501.683708036927 -0.000058166908 -501.683707872286 0.000000164641 -501.683708159126 -0.000000286840 -501.683708209689 -0.000000050562 -501.683708227653 -0.000000017964 -501.683708228540 -0.000000000887 -501.683708228606 -0.000000000066 -501.683708228606 0.000000000000 -501.683708228609 -0.000000000003 -501.683708229 18 4.998140803507e+02 -2.259930241870e+03 7.140599423846e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.47351182e-01 9.38489407e-01 1.05786676e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 9 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.048400496 -0.003557707 -0.008872940 0.039622766 -0.039762118 -0.046970397 0.021271859 0.004559640 0.003440029 0.002965082 0.000027130 -0.002610844 0.010580916 0.004887261 0.000604805 -0.006698867 0.003185558 -0.007202578 -0.003359837 -0.004081028 0.002552253 -0.008323068 0.008657431 -0.009118200 -0.009646459 -0.011307919 0.006791138 0.042920547 0.003196101 0.008039255 -0.041327221 0.038466671 0.048734936 0.002529487 -0.005781723 0.003718375 -0.004708702 0.000971743 0.002609532 -0.001670962 0.001235576 -0.004451140 0.004935308 0.000024036 0.001579019 0.004893196 0.003380009 -0.000744799 0.003413385 -0.003423349 0.003496775 -0.004181928 0.003241136 -0.003701689 -0.004815006 -0.003918449 0.002106470 0.048734936 0.017185464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -501.695824608129 -501.695874820568 -0.000050212439 -501.695874864283 -0.000000043715 -501.695876918370 -0.000002054087 -501.695875361567 0.000001556803 -501.695877144266 -0.000001782699 -501.695877146952 -0.000000002686 -501.695877165587 -0.000000018635 -501.695877166063 -0.000000000477 -501.695877166124 -0.000000000061 -501.695877166131 -0.000000000007 -501.695877166 11 4.991240954232e+02 -2.243202119509e+03 7.061431668617e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 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 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 -24.281399 -14.022317 -10.002230 -9.970629 -9.955962 -9.943996 -9.934699 -9.932886 -9.931595 -9.931229 -9.917700 -1.109766 -0.846624 -0.810218 -0.757922 -0.705723 -0.683545 -0.616123 -0.584815 -0.558984 -0.500504 -0.481848 -0.459801 -0.429462 -0.419191 -0.406565 -0.402250 -0.397074 -0.378965 -0.359797 -0.350416 -0.341563 -0.327014 -0.315696 -0.306698 -0.298083 -0.296435 -0.252967 -0.233799 -0.064764 -0.056125 -0.021668 -0.017964 0.038715 0.064805 0.071772 0.098462 0.100118 0.106666 0.127909 0.137034 0.139210 0.149744 0.159048 0.163208 0.167309 0.195100 0.220344 0.225798 0.237484 0.260485 0.265764 0.278371 0.288409 0.302006 0.315330 0.320047 0.326042 0.342780 0.351858 0.357839 0.364199 0.375026 0.384353 0.390617 0.405162 0.414666 0.428879 0.436180 0.452912 0.471780 0.489190 0.496521 0.508527 0.547604 0.578290 0.602164 0.613795 0.629602 0.640510 0.697173 0.715795 0.734428 0.805753 0.859233 0.883957 0.889869 0.896397 0.940167 0.952164 0.965773 0.990407 1.010167 1.037588 1.076231 1.079974 1.089507 1.110611 1.167018 1.180179 1.308729 1.325504 1.333087 1.440312 1.921384 22.258204 22.465071 22.515745 22.546992 22.574281 22.608943 22.654934 22.669445 22.751002 31.482855 52.982328 37.167923 22.047805 15.957700 15.957860 15.948545 15.955526 15.954967 15.954597 15.954643 15.954642 15.956959 3.670594 2.165063 1.563783 1.557155 1.616565 1.755845 1.490528 1.459480 1.737005 1.467435 1.588596 1.667234 1.475418 1.291285 1.422670 1.210274 2.018632 1.319280 1.318230 1.999167 1.368915 1.584775 2.320690 1.914464 1.508776 1.486297 1.143723 1.628999 1.388407 1.653776 1.758041 1.800595 2.377220 1.424501 1.649885 1.470612 1.278284 1.319203 1.340389 1.323063 1.314544 1.087086 1.441529 1.256093 1.276073 0.839937 1.273840 1.366350 1.686621 1.304210 1.528010 1.554729 1.369198 1.478847 1.372790 1.649025 1.682402 1.461904 1.856198 1.888176 1.824686 1.530254 2.177461 1.716521 2.176911 2.018867 1.863062 1.509354 1.901611 1.654545 1.747259 1.651652 1.846880 2.297511 2.491296 3.227994 2.378621 1.982730 1.932317 1.965243 2.215618 2.399328 3.824742 2.955180 3.061533 3.114331 3.058963 3.063904 3.188283 3.064435 3.190402 3.039905 3.146881 2.615050 2.983025 2.781207 2.626886 2.632592 2.806755 2.833813 2.827966 3.761368 2.938491 6.419835 57.407926 57.412041 57.409952 57.407821 57.395236 57.395373 57.388666 57.396643 57.382916 80.060581 135.434953 4.991240954232D+02 PT1591.100S 2017-07-29T15:42:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F N C C C C C C C C C H H H H H H H H -0.166463 0.019436 -0.261365 0.505424 -0.720699 -0.323314 -0.383669 -0.396265 -0.375439 0.312818 -0.181062 0.257215 0.239448 0.227854 0.241436 0.240523 0.248663 0.257123 0.258336 0.00000 -9.94400 -9.93470 -9.93289 -9.93160 -9.93123 -9.91770 -1.10977 -0.84662 -0.81022 -0.75792 -0.70572 -0.68354 -0.61612 -0.58481 -0.55898 -0.50050 -0.48185 -0.45980 -0.42946 -0.41919 -0.40656 -0.40225 -0.39707 -0.37896 -0.35980 -0.35042 -0.34156 -0.32701 -0.31570 -0.30670 -0.29808 -0.29643 -0.25297 -0.23380 -0.06476 -0.05613 -0.02167 -0.01796 0.03871 0.06480 0.07177 0.09846 0.10012 0.10667 0.12791 0.13703 0.13921 0.14974 0.15905 0.16321 0.16731 0.19510 0.22034 0.22580 0.23748 0.26048 0.26576 0.27837 0.28841 0.30201 0.31533 0.32005 0.32604 0.34278 0.35186 0.35784 0.36420 0.37503 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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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13099 0.86133 1.02599 0.91672 1.09822 1.39977 1.41807 0.34694 0.50667 0.49825 1.16044 0.82961 0.95370 0.75124 0.88992 0.82521 0.99280 0.20446 0.22316 0.17815 1.17428 0.81407 0.72539 0.64551 0.87084 0.92186 0.85715 0.05342 0.10434 0.08354 1.17439 0.81400 0.75366 0.40495 0.87402 0.80652 0.90163 -0.14757 0.13729 -0.20718 1.17427 0.81433 0.72758 0.70362 0.93387 0.85766 0.90706 0.21512 0.13565 0.19884 1.17439 0.81403 0.75205 0.56627 0.92075 0.78221 0.90950 0.06907 0.22850 0.12650 1.17438 0.81407 0.75149 0.55203 0.91346 0.79173 0.90826 0.07702 0.22718 0.17318 1.17435 0.81414 0.75122 0.54411 0.91833 0.80046 0.91147 0.07026 0.22669 0.15299 1.17435 0.81414 0.75058 0.54473 0.92738 0.80422 0.89884 0.09831 0.22998 0.12486 1.17454 0.81399 0.78217 0.32803 0.67874 0.85562 0.94757 0.01244 0.14269 -0.05500 1.17467 0.81369 0.78640 0.35258 0.82848 0.77510 0.89667 0.19583 0.22846 0.14234 0.50707 0.23915 0.50984 0.25786 0.50844 0.25462 0.50957 0.25519 0.51232 0.22964 0.51518 0.24565 0.50892 0.23132 0.50933 0.23168 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F N C C C C C C C C C H H H H H H H H -0.202937 -0.008687 -0.250397 0.488299 -0.668000 -0.343257 -0.382801 -0.364022 -0.367398 0.319195 -0.194222 0.253778 0.232301 0.236942 0.235231 0.258045 0.239175 0.259758 0.258996 0.00000 -6.91013457e-02 2.18867047e-01 1.38757012e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1756 0.5563 3.5269 3.5748 -79.6226 -63.2158 -62.4491 1.4014 10.4079 -3.4819 -11.1934 5.2133 5.9801 1.4014 10.4079 -3.4819 -20.9587 -31.2862 27.6315 -2.5408 -8.8210 49.1458 -32.2986 -10.1860 5.5464 4.6954 -2217.4049 -215.7657 -506.5518 -80.5733 156.5958 -87.0160 6.4674 93.5829 -11.7741 -344.6576 -451.0290 -116.0047 -8.2297 15.7026 -28.2078 0 -501.6958772 5.154E-9 3.914E-5 -8.3220175,3.8759941,4.4460234,1.0419382,7.738007,-2.588696 C01 [X(C9H8F1N1)] -0.0691013 0.218867 1.3875701 @ -0.000014255 -0.000010384 0.000010725 0.000037304 0.000003079 -0.000055375 0.000016084 -0.000020360 0.000057677 -0.000013148 0.000113863 -0.000146590 -0.000003040 0.000008742 -0.000005394 0.000042246 -0.000040048 0.000041613 -0.000061518 -0.000027204 0.000042239 -0.000077665 -0.000014400 0.000027354 0.000081350 -0.000019777 0.000044564 0.000034606 0.000031205 -0.000076643 -0.000053421 -0.000007615 0.000061059 -0.000001900 -0.000022769 -0.000008755 0.000010454 0.000011508 -0.000000578 0.000000943 0.000007505 0.000008741 -0.000007472 0.000007038 0.000001056 -0.000002005 -0.000005734 -0.000005617 0.000008691 -0.000016283 0.000005493 0.000006240 0.000003232 -0.000004074 -0.000003494 -0.000001598 0.000002506 141.1014032 AuxInfo=1/0/N:5,6,7,8,9,11,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,11.1/rA:19FN1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s8s9;s2s3;s3;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000103573 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H8FN)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 141.1014032 0 1 AuxInfo=1/0/N:5,6,7,8,9,11,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,11.1/rA:19FN1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s8s9;s2s3;s3;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31870.inp" -scrdir="/scratch/" chk=000103573-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 14.0030740 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 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000159 0.000043 0.005474 0.001591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.832655e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 536.2390026406 126 296 126 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.1014032 AuxInfo=1/0/N:5,6,7,8,9,11,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,11.1/rA:19FN1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s8s9;s2s3;s3;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.277103 0.000000 5.746848 2.671679 0.000000 4.211848 3.559163 1.536641 0.000000 6.434204 3.515955 1.562691 2.559532 0.000000 3.703076 3.653964 2.582385 1.416606 3.458351 0.000000 3.700224 4.865626 2.544597 1.417429 3.316444 2.443681 0.000000 2.420508 4.991259 3.878872 2.459484 4.662778 1.412267 2.829773 0.000000 2.419699 5.944839 3.854790 2.462306 4.558300 2.834521 1.411619 2.466557 0.000000 1.409012 5.960935 4.338003 2.802837 5.078045 2.418171 2.415399 1.404753 1.405432 0.000000 6.496030 1.193097 1.478698 2.505059 2.490747 2.926922 3.767103 4.322422 4.936529 5.121876 0.000000 6.189903 3.174393 1.108516 2.160515 2.176053 3.410276 2.672160 4.585312 4.062385 4.807416 2.087071 0.000000 6.238717 4.540421 2.192167 2.779244 1.103431 3.840904 3.051653 4.829908 4.224243 4.952652 3.439108 2.509398 0.000000 6.336433 3.627714 2.206150 2.829586 1.102969 3.294507 3.754643 4.439652 4.794914 5.043851 2.781319 3.098859 1.788583 0.000000 7.517160 3.562393 2.211556 3.519827 1.103582 4.421543 4.271368 5.695721 5.579335 6.147661 2.738209 2.514758 1.795489 1.793448 0.000000 4.586328 3.024565 2.798671 2.180565 3.596019 1.095546 3.438710 2.170025 3.929984 3.411639 2.601848 3.750273 4.236839 3.248837 4.411770 0.000000 4.583352 5.247164 2.736276 2.182238 3.345995 3.439647 1.096610 3.926355 2.167933 3.409296 4.097093 2.466423 2.870401 4.036451 4.136821 4.348596 0.000000 2.645074 5.468662 4.772900 3.458930 5.509550 2.193497 3.923202 1.093670 3.448266 2.170076 4.989259 5.549603 5.759259 5.134088 6.514431 2.522352 5.019723 0.000000 2.644706 6.944895 4.737895 3.462059 5.353110 3.927910 2.194457 3.448609 1.093625 2.171393 5.906084 4.779294 4.850132 5.667595 6.334284 5.023301 2.521032 4.336270 0.000000 C9H8FN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141.1014032 AuxInfo=1/0/N:5,6,7,8,9,11,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,11.1/rA:19FN1CC3CC3C3C3C3C3C2HHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s8s9;s2s3;s3;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;; 2.5426386 0.5968866 0.5238065 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= 3403 NPrTT= 17646 LenC2= 3228 LenP2D= 11673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.24D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -501.545675981364 -501.561718587180 -0.016042605816 -501.633118394731 -0.071399807551 -501.397244283463 0.235874111268 -501.676874386397 -0.279630102933 -501.695359869968 -0.018485483571 -501.695815167372 -0.000455297404 -501.695852740318 -0.000037572947 -501.695855820256 -0.000003079937 -501.695877772359 -0.000021952103 -501.695876895502 0.000000876857 -501.695877918182 -0.000001022680 -501.695877926717 -0.000000008534 -501.695877935837 -0.000000009120 -501.695877936495 -0.000000000659 -501.695877936535 -0.000000000040 -501.695877936551 -0.000000000016 -501.695877937 17 4.991240790840e+02 -2.243202080434e+03 7.061431207728e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33063905. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.66D-15 1.67D-09 XBig12= 2.17D+02 9.14D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.66D-15 1.67D-09 XBig12= 8.17D+01 2.59D+00. 57 vectors produced by pass 2 Test12= 5.66D-15 1.67D-09 XBig12= 7.16D-01 1.02D-01. 57 vectors produced by pass 3 Test12= 5.66D-15 1.67D-09 XBig12= 3.48D-04 2.09D-03. 37 vectors produced by pass 4 Test12= 5.66D-15 1.67D-09 XBig12= 5.81D-08 3.04D-05. 7 vectors produced by pass 5 Test12= 5.66D-15 1.67D-09 XBig12= 6.08D-12 2.36D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.67D-09 XBig12= 9.25D-16 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 274 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.457 5.358 98.841 0.455 -9.633 58.153 227.511 19.734 206.080 4.028 -31.746 93.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT505.500S 2017-07-29T15:45:05.000+02:00 -24.28140 -14.02232 -10.00223 -9.97063 -9.95596 -9.94399 -9.93470 -9.93289 -9.93160 -9.93123 -9.91771 -1.10977 -0.84663 -0.81021 -0.75792 -0.70572 -0.68355 -0.61612 -0.58482 -0.55898 -0.50050 -0.48185 -0.45980 -0.42946 -0.41919 -0.40657 -0.40225 -0.39708 -0.37897 -0.35980 -0.35042 -0.34156 -0.32702 -0.31570 -0.30670 -0.29809 -0.29644 -0.25297 -0.23380 -0.06476 -0.05613 -0.02167 -0.01796 0.03871 0.06480 0.07177 0.09846 0.10012 0.10666 0.12791 0.13703 0.13921 0.14974 0.15904 0.16319 0.16730 0.19508 0.22033 0.22579 0.23748 0.26045 0.26572 0.27836 0.28841 0.30201 0.31533 0.32004 0.32605 0.34278 0.35184 0.35784 0.36420 0.37501 0.38436 0.39059 0.40516 0.41467 0.42890 0.43620 0.45290 0.47177 0.48917 0.49652 0.50854 0.54759 0.57829 0.60217 0.61380 0.62961 0.64051 0.69716 0.71581 0.73442 0.80576 0.85922 0.88396 0.88987 0.89640 0.94016 0.95215 0.96576 0.99041 1.01019 1.03758 1.07622 1.07997 1.08951 1.11061 1.16699 1.18013 1.30874 1.32550 1.33309 1.44031 1.92139 22.25820 22.46507 22.51574 22.54699 22.57428 22.60895 22.65494 22.66944 22.75100 31.48285 52.98233 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F N C C C C C C C C C H H H H H H H H -0.202934 -0.008669 -0.250357 0.488239 -0.668077 -0.343308 -0.382727 -0.364032 -0.367392 0.319224 -0.194261 0.253793 0.232315 0.236959 0.235256 0.258060 0.239182 0.259742 0.258988 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F N C C C C C C C C C -0.202934 -0.008669 0.003436 0.488239 0.036453 -0.085248 -0.143545 -0.104290 -0.108404 0.319224 -0.194261 0.00000 9.68515158e-02 1.38207923e+00 2.41967201e-01 1.26456987e+02 5.35805716e+00 9.88414960e+01 4.55169655e-01 -9.63299479e+00 5.81529745e+01 -10.0677 -4.7921 0.0004 0.0006 0.0008 6.4444 27.7198 85.0744 124.8188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5241 85.0688 124.8178 186.6021 218.9583 228.2393 301.3606 368.7341 393.6248 406.7155 411.3952 516.8847 561.0691 565.3206 627.4052 713.5600 723.7611 802.8982 820.1227 835.8031 864.0766 944.4023 962.3465 988.8283 1007.2780 1054.7503 1086.2003 1111.2925 1158.5634 1196.7997 1207.1551 1253.6839 1289.2979 1308.4844 1385.6942 1388.0713 1410.1147 1468.0623 1475.6883 1496.7731 1604.0249 1614.3505 2194.2545 2993.4483 2996.4390 3101.6819 3106.8546 3130.5674 3143.4882 3175.8797 3178.5014 3.9961 6.6224 7.0357 4.4104 1.7735 1.6827 5.3136 7.4145 5.4783 5.5144 2.9689 3.1582 4.6087 5.1740 7.2243 3.8239 3.4844 5.4196 1.2585 1.5443 2.6010 1.3457 1.3556 2.2009 2.7153 2.1272 1.8416 1.3254 1.5071 1.5474 2.9618 1.4925 1.3638 1.4833 5.2485 1.2216 2.8784 1.0452 1.0757 2.4913 7.5952 6.3702 12.5708 1.0823 1.0341 1.1015 1.1016 1.0903 1.0903 1.0952 1.0961 0.0018 0.0282 0.0646 0.0905 0.0501 0.0516 0.2843 0.5940 0.5001 0.5374 0.2961 0.4971 0.8548 0.9742 1.6755 1.1471 1.0754 2.0584 0.4987 0.6356 1.1442 0.7071 0.7397 1.2679 1.6232 1.3943 1.2802 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