Gaussian 09 GINC-KIMIK2021 CBGUSER 000055013 EM64L-G09RevD.01 19-May-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 191.2247031999999 0 1 AuxInfo=1/0/N:11,9,12,5,6,8,7,10,4,3,1,2/E:(4,5)(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:21SSFCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s7;s7;s3s8;s9;s10s11;s4;s5;s5;s6;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25012.inp" -scrdir="/scratch/" chk=000055013.chk nprocshared=4 mem=7GB #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 000055013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 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 0 0 1 0 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 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 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 4 5 4 6 10 7 13 6 14 15 16 17 8 9 10 18 11 19 12 12 20 21 1.8254 1.8119 1.824 1.8104 1.3396 1.5121 1.0953 1.5149 1.0956 1.0941 1.0955 1.0941 1.3948 1.3949 1.3948 1.0864 1.3948 1.0866 1.3948 1.3949 1.086 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|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 4 4 1 1 1 2 2 7 1 1 1 6 6 14 2 2 2 5 5 16 4 4 8 7 7 10 7 7 11 3 3 8 9 9 12 10 10 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 5 6 2 7 13 7 13 13 6 14 15 14 15 15 5 16 17 16 17 17 8 9 9 10 18 18 11 19 19 8 12 12 12 20 20 11 21 21 96.9162 96.5873 110.0879 112.5855 105.8609 112.426 106.1147 109.3478 107.8168 109.2129 109.6932 111.5104 110.9199 107.6735 107.5181 109.2297 109.7997 111.5341 110.9653 107.7832 119.9983 120.0005 120.0012 119.9996 121.4686 118.5319 120.0031 120.8807 119.1162 120.0022 120.0017 119.9961 119.9905 120.0152 119.9943 120.0095 119.9715 120.019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 6 6 6 4 4 4 1 1 2 2 13 13 1 1 1 14 14 14 15 15 15 4 4 9 9 4 4 8 8 7 7 18 18 7 7 19 19 3 3 8 8 9 9 20 20 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 5 5 5 4 4 4 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 7 13 6 14 15 1 7 13 5 16 17 8 9 8 9 8 9 2 16 17 2 16 17 2 16 17 10 18 10 18 11 19 11 19 3 12 3 12 12 20 12 20 11 21 11 21 10 21 10 21 -9.6468 116.6566 -123.9235 36.0169 -85.3059 156.906 -13.9656 -140.3589 100.1492 38.6702 -82.5115 159.4952 -62.6678 117.368 62.3684 -117.5959 179.9593 -0.0049 -49.8011 69.9244 -169.8895 70.0799 -170.1946 -50.0085 -169.9197 -50.1943 69.9918 -179.9739 0.0047 -0.0097 179.9689 179.969 -0.0243 0.0047 -179.9885 -179.9575 0.0097 0.0633 -179.9695 0.0002 -179.9983 179.9936 -0.005 179.9624 -0.0259 -0.0048 -179.993 -0.0002 179.9881 179.9983 -0.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 126 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 21 21 21 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= 4851 NPrTT= 23713 LenC2= 4461 LenP2D= 14756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.96D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00214 0.00766 0.01532 0.02080 0.02156 0.02157 0.02157 0.02157 0.02158 0.02161 0.02191 0.04142 0.04933 0.05555 0.05801 0.06176 0.06743 0.09097 0.10075 0.10765 0.11035 0.12225 0.13885 0.15890 0.15935 0.16000 0.16018 0.19736 0.20253 0.20547 0.20974 0.21860 0.22434 0.23600 0.24453 0.24967 0.25024 0.25134 0.29037 0.32916 0.34202 0.34209 0.34346 0.34607 0.34751 0.35225 0.35272 0.35303 0.35995 0.42185 0.42445 0.46183 0.46485 0.46546 0.48990 0.51708 RFO step: Lambda=-3.49607333D-09. 1 2 0.00055142 0.00000019 0.00000018 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.64984 3.58309 3.59674 3.56568 2.66634 2.85654 2.07967 2.89292 2.08080 2.08579 2.08251 2.08594 2.67979 2.67884 2.64537 2.06646 2.67334 2.07088 2.66012 2.66722 2.06891 2.06674 1.69345 1.64300 1.88869 1.96765 1.84628 1.93488 1.88797 1.93447 1.89401 1.90076 1.85416 1.94379 1.94651 1.92169 1.87550 1.90723 1.85728 1.94859 1.95497 1.91705 2.10958 2.08828 2.08533 2.06675 2.10966 2.10677 2.10434 2.08740 2.09144 2.06668 2.06226 2.15424 2.10239 2.09369 2.08711 2.05333 2.09777 2.13209 0.08298 2.22941 -1.93699 0.47942 -1.63933 2.57450 -0.48434 -2.65054 1.50826 0.84445 -1.27277 2.94142 -1.06310 2.07837 1.05734 -2.08438 -3.12895 0.01251 -0.88339 1.20770 -2.91721 1.20871 -2.98339 -0.82511 -2.91993 -0.82885 1.32943 -3.14005 0.00575 0.00167 -3.13572 3.14078 0.00034 -0.00094 -3.14138 3.14133 -0.00135 -0.00446 3.13604 -0.00018 3.14143 3.14025 -0.00131 3.14074 0.00105 0.00024 -3.13945 0.00054 3.14019 -3.14108 -0.00143 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00008 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00017 -0.00002 -0.00002 0.00008 0.00000 -0.00001 -0.00002 0.00000 -0.00007 0.00002 0.00000 0.00004 0.00000 -0.00003 -0.00003 0.00006 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00071 0.00068 0.00069 -0.00046 -0.00043 -0.00040 -0.00068 -0.00064 -0.00060 0.00042 0.00045 0.00048 0.00033 0.00040 0.00028 0.00036 0.00025 0.00033 0.00002 -0.00003 -0.00005 -0.00006 -0.00011 -0.00014 -0.00003 -0.00009 -0.00011 0.00007 0.00013 -0.00001 0.00005 -0.00005 -0.00005 0.00003 0.00003 0.00003 -0.00002 -0.00003 -0.00008 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00008 0.00007 -0.00003 0.00002 0.00000 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00008 0.00005 -0.00008 -0.00008 -0.00008 -0.00006 -0.00003 -0.00002 0.00001 0.00003 0.00004 0.00013 0.00001 0.00012 0.00000 0.00013 0.00000 0.00006 0.00003 0.00001 0.00006 0.00003 0.00001 0.00005 0.00002 0.00000 -0.00005 -0.00006 0.00007 0.00006 0.00000 0.00005 -0.00012 -0.00007 -0.00008 0.00003 -0.00007 0.00004 0.00007 0.00003 0.00002 -0.00001 0.00003 0.00008 -0.00008 -0.00003 0.00003 -0.00002 0.00006 0.00001 -0.00009 0.00011 -0.00011 0.00001 0.00000 0.00003 0.00001 -0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00018 -0.00001 -0.00005 0.00011 0.00000 0.00000 -0.00004 -0.00001 -0.00007 0.00004 0.00001 0.00004 -0.00002 -0.00002 -0.00006 0.00010 0.00000 0.00005 -0.00006 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00080 0.00076 0.00075 -0.00055 -0.00051 -0.00048 -0.00074 -0.00067 -0.00062 0.00043 0.00048 0.00053 0.00045 0.00041 0.00040 0.00036 0.00038 0.00034 0.00008 0.00000 -0.00005 0.00000 -0.00009 -0.00013 0.00002 -0.00007 -0.00011 0.00002 0.00007 0.00006 0.00011 -0.00004 0.00000 -0.00009 -0.00005 -0.00005 0.00001 -0.00010 -0.00004 0.00005 0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00005 0.00000 0.00002 -0.00003 0.00005 0.00000 3.64975 3.58320 3.59663 3.56569 2.66635 2.85658 2.07968 2.89288 2.08081 2.08578 2.08253 2.08594 2.67978 2.67884 2.64538 2.06646 2.67334 2.07088 2.66011 2.66723 2.06891 2.06674 1.69342 1.64282 1.88868 1.96760 1.84639 1.93488 1.88797 1.93443 1.89401 1.90069 1.85420 1.94380 1.94655 1.92168 1.87548 1.90717 1.85738 1.94860 1.95501 1.91699 2.10957 2.08828 2.08533 2.06674 2.10967 2.10676 2.10434 2.08741 2.09144 2.06668 2.06226 2.15424 2.10238 2.09369 2.08711 2.05333 2.09777 2.13209 0.08377 2.23016 -1.93624 0.47887 -1.63984 2.57401 -0.48508 -2.65121 1.50764 0.84489 -1.27229 2.94195 -1.06264 2.07878 1.05775 -2.08402 -3.12857 0.01285 -0.88330 1.20769 -2.91725 1.20871 -2.98348 -0.82524 -2.91992 -0.82892 1.32932 -3.14004 0.00582 0.00173 -3.13560 3.14073 0.00033 -0.00103 -3.14143 3.14129 -0.00135 -0.00456 3.13599 -0.00014 3.14145 3.14026 -0.00133 3.14075 0.00110 0.00019 -3.13945 0.00056 3.14017 -3.14103 -0.00143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.002051 0.000551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.303482e-09 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 1 1 2 2 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 4 5 4 6 10 7 13 6 14 15 16 17 8 9 10 18 11 19 12 12 20 21 1.9314 1.8961 1.9033 1.8869 1.411 1.5116 1.1005 1.5309 1.1011 1.1038 1.102 1.1038 1.4181 1.4176 1.3999 1.0935 1.4147 1.0959 1.4077 1.4114 1.0948 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 4 4 1 1 1 2 2 7 1 1 1 6 6 14 2 2 2 5 5 16 4 4 8 7 7 10 7 7 11 3 3 8 9 9 12 10 10 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 5 6 2 7 13 7 13 13 6 14 15 14 15 15 5 16 17 16 17 17 8 9 9 10 18 18 11 19 19 8 12 12 12 20 20 11 21 21 97.0273 94.1368 108.214 112.7381 105.7842 110.8603 108.1729 110.8371 108.5189 108.9057 106.2357 111.371 111.5268 110.1048 107.4583 109.2762 106.4144 111.6461 112.0114 109.8391 120.8701 119.6494 119.4804 118.4159 120.8747 120.709 120.5697 119.5993 119.8309 118.4122 118.1589 123.4289 120.4579 119.9598 119.5824 117.6472 120.1932 122.1596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 5 5 5 4 4 4 6 6 6 4 4 4 1 1 2 2 13 13 1 1 1 14 14 14 15 15 15 4 4 9 9 4 4 8 8 7 7 18 18 7 7 19 19 3 3 8 8 9 9 20 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 5 5 5 4 4 4 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 7 13 6 14 15 1 7 13 5 16 17 8 9 8 9 8 9 2 16 17 2 16 17 2 16 17 10 18 10 18 11 19 11 19 3 12 3 12 12 20 12 20 11 21 11 21 10 21 10 4.7542 127.7356 -110.9813 27.4687 -93.9266 147.5078 -27.7508 -151.8649 86.4171 48.3835 -72.9245 168.5311 -60.9109 119.0817 60.5813 -119.4262 -179.2758 0.7168 -50.6143 69.196 -167.1436 69.2541 -170.9356 -47.2752 -167.2999 -47.4896 76.1708 -179.9117 0.3293 0.0957 -179.6633 179.9533 0.0192 -0.054 -179.9881 179.9851 -0.0776 -0.2555 179.6818 -0.0106 179.9909 179.9233 -0.0752 179.9514 0.0602 0.0139 -179.8772 0.0309 179.9198 -179.9706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.2247031999999 AuxInfo=1/0/N:11,9,12,5,6,8,7,10,4,3,1,2/E:(4,5)(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:21SSFCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s7;s7;s3s8;s9;s10s11;s4;s5;s5;s6;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.991037 0.000000 5.434600 5.426675 0.000000 1.825380 1.824043 4.886319 0.000000 1.811917 2.687688 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0.79816 -0.89789 1.17375 0.36450 -0.24908 0.03022 0.71131 -0.17519 -0.21620 -0.15877 -0.09048 0.20219 -1.06341 0.73413 -0.42239 1.59467 1.25586 -1.36529 2.00126 0.03621 2.03683 -0.42450 -0.60970 0.28579 -0.90201 -0.03512 -0.20793 -0.31263 0.81044 -0.10620 0.11647 0.18016 0.95796 0.26261 -0.02316 -0.84758 -0.86359 0.49634 0.93508 2.01206 0.42621 0.02343 -1.01446 -3.58388 0.00016 0.94313 -2.15350 0.01292 -0.00177 -0.00549 -0.04450 0.06037 -0.00691 0.02706 0.01259 0.00002 -0.11337 0.01826 -0.10602 -0.10505 0.01177 -0.09520 0.04137 0.05695 -0.03410 -0.01408 0.00331 0.00002 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 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 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 21 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 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 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|21 H 1S|2S 0.74103 1.22737 0.97738 1.00839 1.07487 0.83793 1.80114 1.80052 1.79527 0.21049 0.21053 0.21180 0.73533 0.72823 0.65532 0.62707 0.57519 0.47648 0.74103 1.22737 0.97741 1.00841 1.07454 0.84398 1.79345 1.80828 1.79511 0.21159 0.20939 0.21180 0.63827 0.82637 0.65363 0.40090 0.80305 0.46599 1.13092 0.86136 1.02420 0.90610 1.39763 1.15470 1.39318 0.47159 0.33646 0.49627 1.17429 0.81395 0.68984 1.03207 0.89134 0.95175 0.80489 0.15383 0.44088 0.14226 1.17426 0.81420 0.72170 0.74032 0.91196 0.90424 0.86973 0.26464 0.15513 0.11509 1.17425 0.81421 0.72098 0.74529 0.87821 0.93521 0.87499 0.13591 0.27522 0.12271 1.17437 0.81395 0.75932 0.31086 0.89136 0.92763 0.78218 -0.26098 -0.32149 0.21245 1.17429 0.81401 0.74898 0.54454 0.91914 0.94699 0.78919 0.11980 0.17963 0.23423 1.17433 0.81405 0.75172 0.54601 0.92551 0.93966 0.77705 0.11031 0.20429 0.24219 1.17441 0.81397 0.78248 0.25171 0.95635 0.73608 0.84045 -0.07422 -0.00361 0.18828 1.17438 0.81412 0.75717 0.49731 0.93572 0.93176 0.75757 0.02356 0.04398 0.23705 1.17432 0.81413 0.75083 0.53848 0.94500 0.91581 0.78747 0.17051 0.05432 0.25232 0.51536 0.11823 0.51247 0.20872 0.51048 0.21332 0.51195 0.20405 0.51051 0.21421 0.51323 0.21900 0.51961 0.23574 0.51918 0.24254 0.51468 0.22878 -1.6340 -0.7927 0.0155 1.8161 -70.6907 -81.5322 -92.4635 -10.0909 0.7548 -0.1549 10.8714 0.0300 -10.9014 -10.0909 0.7548 -0.1549 86.0456 -2.3449 -2.4948 29.0669 9.0169 -3.2272 40.8274 12.3046 2.2395 -0.6290 -2394.7375 -590.7146 -503.0551 -95.2390 14.2058 -33.4282 -8.3513 -0.1618 -7.3540 -551.5634 -551.0475 -191.0738 1.9482 -0.3242 -8.0499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.2247031999999 AuxInfo=1/0/N:11,9,12,5,6,8,7,10,4,3,1,2/E:(4,5)(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:21SSFCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s7;s7;s3s8;s9;s10s11;s4;s5;s5;s6;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.106605 0.000000 5.548058 5.479370 0.000000 1.931415 1.903311 4.963216 0.000000 1.896088 2.763526 6.299882 2.867330 0.000000 2.789728 1.886879 6.743456 2.775075 1.530870 0.000000 2.876157 2.820741 3.705684 1.511617 4.030618 4.107311 0.000000 3.385428 3.320674 2.414555 2.548662 4.268331 4.576061 1.418083 0.000000 3.947437 3.897407 4.192834 2.532708 5.300863 5.262066 1.417581 2.449304 0.000000 4.662211 4.593333 1.410968 3.817443 5.643992 5.962730 2.420725 1.399868 2.781867 0.000000 5.104320 5.045912 3.696733 3.838239 6.471611 6.520087 2.459813 2.834987 1.414671 2.411963 0.000000 5.419264 5.352344 2.418057 4.362563 6.634998 6.836438 2.851097 2.472313 2.453104 1.407672 1.411432 0.000000 2.469383 2.477960 5.842185 1.100513 3.486421 3.172732 2.163240 3.458845 2.612320 4.583944 4.025224 4.853485 0.000000 2.482046 3.037231 5.798229 3.350980 1.101114 2.187360 4.205328 4.069914 5.583649 5.372478 6.598130 6.526778 4.189071 0.000000 2.446156 3.762943 7.259752 3.766005 1.103753 2.191315 4.987906 5.272531 6.189881 6.627745 7.389536 7.596867 4.206381 1.807279 0.000000 3.069704 2.479446 7.541263 3.037859 2.191486 1.102017 4.514572 5.247513 5.474058 6.624296 6.826738 7.341870 3.045806 3.105515 2.483716 0.000000 3.788615 2.440469 7.254773 3.757942 2.197425 1.103834 4.973694 5.266798 6.165614 6.616321 7.363572 7.576378 4.197832 2.485499 2.668287 1.805150 0.000000 3.197722 3.143449 2.646817 2.778129 3.675806 4.132747 2.190499 1.093524 3.447575 2.172303 3.928367 3.456407 3.842102 3.247366 4.680009 4.967922 4.689733 0.000000 4.173608 4.137229 5.288694 2.730594 5.557207 5.371337 2.178317 3.441316 1.095861 3.877727 2.178201 3.443002 2.343056 6.029192 6.353721 5.361345 6.325026 4.354711 0.000000 5.996714 5.942299 4.584742 4.710426 7.435560 7.423227 3.449645 3.929797 2.178727 3.409170 1.094819 2.171746 4.701669 7.630765 8.319639 7.630179 8.289268 5.023185 2.506544 0.000000 6.458274 6.390693 2.640505 5.455959 7.671302 7.900061 3.944385 3.451675 3.456895 2.173975 2.198078 1.093670 5.931163 7.500748 8.629390 8.428420 8.608202 4.341880 4.363517 2.534189 0.000000 1.3109662 0.4041889 0.3891509 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 23713 LenC2= 4436 LenP2D= 14541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.21D-04 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1243.39521629803 -1243.43718588747 -0.041969589435 -1243.56030750626 -0.123121618793 -1243.56288680900 -0.002579302738 -1243.58014622722 -0.017259418222 -1243.58113578360 -0.000989556375 -1243.58116149047 -0.000025706876 -1243.58117285763 -0.000011367153 -1243.58133831624 -0.000165458612 -1243.58133800196 0.000000314280 -1243.58133851835 -0.000000516388 -1243.58133862580 -0.000000107457 -1243.58133863636 -0.000000010559 -1243.58133863679 -0.000000000423 -1243.58133863683 -0.000000000040 -1243.58133863682 0.000000000010 -1243.58133864 16 1.240136181815e+03 -4.687785846563e+03 1.329021173211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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. -6.42845927e-01 -3.11866115e-01 6.09194286e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 9 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.001310334 -0.006269459 0.042961249 0.011012238 0.004844204 -0.042695038 0.016665357 0.046632600 -0.002277040 0.019399394 -0.022853097 0.001117839 -0.010660791 0.019567217 -0.005580210 -0.021532707 0.003335502 0.005557817 -0.014685866 -0.001780032 -0.003439003 0.000747572 0.017357741 -0.000963451 -0.001018637 -0.012263762 0.000448129 -0.019541918 -0.044425623 0.002534695 0.005383937 -0.003466651 0.000382826 0.018723070 0.002539756 -0.000303706 0.002568706 -0.005010482 0.002954514 0.001173419 0.005020582 -0.003696525 -0.004034342 -0.001397610 0.005727567 -0.004021762 -0.002822452 0.003795216 0.000183345 0.004100258 -0.006219431 -0.005422805 0.003229478 -0.000463974 -0.004276155 -0.005258260 0.000171573 0.004498914 -0.003806319 0.000154240 0.006149365 0.002726410 -0.000167286 0.046632600 0.013848450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1243.59782594940 -1243.59785687206 -0.000030922658 -1243.59785719782 -0.000000325761 -1243.59785730279 -0.000000104970 -1243.59785737064 -0.000000067845 -1243.59785737264 -0.000000002005 -1243.59785737344 -0.000000000801 -1243.59785737347 -0.000000000026 -1243.59785737348 -0.000000000010 -1243.59785737 9 1.239178192949e+03 -4.643251555055e+03 1.307432100509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 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. (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 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 -88.092747 -88.085849 -24.271882 -9.992890 -9.970369 -9.945477 -9.942524 -9.937686 -9.924302 -9.922978 -9.919928 -9.919613 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 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 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|21 H 1S|2S 0.74108 1.22730 0.97835 1.00813 1.07812 0.86118 1.79758 1.80283 1.79373 0.21141 0.21056 0.21246 0.68414 0.75198 0.62884 0.58602 0.69533 0.51512 0.74108 1.22729 0.97841 1.00799 1.07915 0.86970 1.79084 1.80884 1.79452 0.21233 0.20963 0.21220 0.59901 0.82892 0.64090 0.39236 0.85656 0.51523 1.13099 0.86133 1.02564 0.91720 1.37824 1.14330 1.39456 0.47885 0.36997 0.50923 1.17448 0.81396 0.69576 1.00660 0.87344 0.92410 0.76152 0.12465 0.39346 0.16196 1.17437 0.81422 0.72200 0.74704 0.87062 0.90518 0.85606 0.22607 0.19597 0.11114 1.17435 0.81423 0.72025 0.75656 0.83682 0.93654 0.86342 0.15273 0.25417 0.12082 1.17441 0.81401 0.75734 0.35714 0.88463 0.91900 0.77807 -0.24744 -0.29729 0.22048 1.17433 0.81403 0.75024 0.56073 0.91335 0.94281 0.77890 0.10741 0.18612 0.22989 1.17438 0.81408 0.75169 0.56129 0.91509 0.93007 0.76967 0.11022 0.18617 0.24567 1.17454 0.81395 0.78273 0.31496 0.93327 0.71649 0.83390 -0.09346 -0.01900 0.19858 1.17442 0.81415 0.75694 0.51174 0.92403 0.92630 0.75327 0.01312 0.05690 0.24146 1.17436 0.81415 0.75144 0.55518 0.94316 0.90448 0.77989 0.15974 0.05347 0.24981 0.51223 0.15430 0.50946 0.21308 0.50698 0.22791 0.50884 0.21569 0.50669 0.22458 0.50660 0.21327 0.51512 0.24725 0.51488 0.25036 0.50936 0.23203 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S F C C C C C C C C C H H H H H H H H H 0.215842 0.235037 -0.209299 -0.929932 -0.622684 -0.629900 0.639650 -0.457810 -0.458342 0.344039 -0.172325 -0.385647 0.333467 0.277458 0.265110 0.275470 0.268734 0.280129 0.237630 0.234760 0.258611 0.00000 -8.19406098e-01 -6.31571289e-01 -5.71735463e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0827 -1.6053 -0.1453 2.6336 -69.2897 -82.2291 -92.7217 -10.2131 1.0699 -0.2779 12.1238 -0.8156 -11.3082 -10.2131 1.0699 -0.2779 66.7427 -20.0067 -4.1834 23.2991 -4.3804 -3.9894 36.8025 6.0633 1.5179 -0.2253 -2515.2010 -577.6565 -533.0760 -65.8832 23.5594 2.7776 -8.6197 13.6577 -10.0047 -583.2616 -582.7700 -196.5021 1.6557 4.6607 7.7583 0 -1243.5978574 4.563E-9 8.866E-6 9.013725,-0.6063659,-8.4073591,-7.5931693,0.7954714,-0.2066366 C01 [X(C9H9F1S2)] -0.8194061 -0.6315713 -0.0571735 @ 0.000023378 -0.000009721 -0.000006242 0.000011864 -0.000002855 0.000010732 0.000003430 -0.000003014 -0.000004390 -0.000037244 0.000014024 0.000004406 -0.000017655 0.000004206 -0.000023939 0.000006694 0.000018615 0.000014158 0.000012877 0.000001874 -0.000004009 -0.000007214 -0.000007807 -0.000000227 -0.000003463 -0.000001879 0.000004482 0.000006178 -0.000005389 0.000001878 -0.000002320 -0.000006590 0.000000265 0.000000654 -0.000003214 -0.000002635 0.000002406 -0.000002037 0.000001237 0.000005147 0.000007504 0.000000173 0.000003957 0.000010514 -0.000000476 -0.000002677 0.000001003 0.000000513 -0.000003354 -0.000000241 0.000001450 0.000004497 0.000000440 -0.000001861 -0.000003925 -0.000002372 0.000002615 -0.000003745 -0.000006007 0.000002255 0.000000515 -0.000007054 -0.000000386 191.2247031999999 AuxInfo=1/0/N:11,9,12,5,6,8,7,10,4,3,1,2/E:(4,5)(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:21SSFCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s7;s7;s3s8;s9;s10s11;s4;s5;s5;s6;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000055013 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9FS2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 191.2247031999999 0 1 AuxInfo=1/0/N:11,9,12,5,6,8,7,10,4,3,1,2/E:(4,5)(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:21SSFCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s7;s7;s3s8;s9;s10s11;s4;s5;s5;s6;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25644.inp" -scrdir="/scratch/" chk=000055013-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 000055013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 32 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 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 0 0 1 0 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 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| 0.000203 0.000053 0.053059 0.017471 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.865302e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 853.0434187723 154 348 154 52 52 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 21 21 21 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 0 191.2247031999999 AuxInfo=1/0/N:11,9,12,5,6,8,7,10,4,3,1,2/E:(4,5)(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:21SSFCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s7;s7;s3s8;s9;s10s11;s4;s5;s5;s6;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.106604 0.000000 5.548058 5.479370 0.000000 1.931414 1.903311 4.963216 0.000000 1.896088 2.763526 6.299883 2.867329 0.000000 2.789728 1.886879 6.743456 2.775075 1.530870 0.000000 2.876157 2.820741 3.705684 1.511617 4.030618 4.107311 0.000000 3.385428 3.320674 2.414555 2.548662 4.268331 4.576061 1.418083 0.000000 3.947436 3.897407 4.192835 2.532708 5.300862 5.262066 1.417581 2.449304 0.000000 4.662211 4.593332 1.410968 3.817443 5.643992 5.962730 2.420724 1.399868 2.781867 0.000000 5.104320 5.045912 3.696733 3.838239 6.471611 6.520086 2.459812 2.834988 1.414672 2.411962 0.000000 5.419264 5.352343 2.418058 4.362563 6.634998 6.836437 2.851096 2.472313 2.453104 1.407672 1.411431 0.000000 2.469383 2.477960 5.842185 1.100513 3.486420 3.172731 2.163241 3.458845 2.612320 4.583945 4.025224 4.853485 0.000000 2.482046 3.037230 5.798229 3.350980 1.101115 2.187360 4.205328 4.069914 5.583649 5.372478 6.598130 6.526778 4.189071 0.000000 2.446156 3.762944 7.259752 3.766005 1.103754 2.191315 4.987907 5.272531 6.189881 6.627746 7.389537 7.596867 4.206381 1.807279 0.000000 3.069703 2.479446 7.541263 3.037859 2.191486 1.102017 4.514572 5.247513 5.474057 6.624296 6.826738 7.341869 3.045805 3.105515 2.483716 0.000000 3.788615 2.440469 7.254773 3.757941 2.197424 1.103835 4.973694 5.266798 6.165614 6.616320 7.363572 7.576377 4.197832 2.485498 2.668287 1.805151 0.000000 3.197722 3.143448 2.646817 2.778128 3.675806 4.132747 2.190499 1.093523 3.447575 2.172303 3.928366 3.456407 3.842102 3.247366 4.680009 4.967922 4.689733 0.000000 4.173608 4.137229 5.288695 2.730594 5.557207 5.371337 2.178318 3.441317 1.095861 3.877728 2.178201 3.443002 2.343056 6.029193 6.353721 5.361345 6.325026 4.354711 0.000000 5.996714 5.942299 4.584741 4.710426 7.435560 7.423227 3.449644 3.929798 2.178727 3.409170 1.094819 2.171745 4.701670 7.630765 8.319639 7.630179 8.289268 5.023184 2.506544 0.000000 6.458273 6.390693 2.640505 5.455959 7.671302 7.900061 3.944384 3.451675 3.456896 2.173974 2.198078 1.093670 5.931164 7.500748 8.629391 8.428420 8.608201 4.341880 4.363516 2.534189 0.000000 C9H9FS2 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 0 191.2247031999999 AuxInfo=1/0/N:11,9,12,5,6,8,7,10,4,3,1,2/E:(4,5)(11,12)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:21SSFCCCC3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2;s1;s2s5;s4;s7;s7;s3s8;s9;s10s11;s4;s5;s5;s6;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3109663 0.4041890 0.3891509 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= 4851 NPrTT= 23713 LenC2= 4436 LenP2D= 14541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.21D-04 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= 153 153 153 153 153 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1243.42684558651 -1243.45717273395 -0.030327147432 -1243.57549043430 -0.118317700354 -1243.58210213100 -0.006611696700 -1243.59647579033 -0.014373659325 -1243.59766519772 -0.001189407392 -1243.59769514198 -0.000029944259 -1243.59770595987 -0.000010817899 -1243.59784209583 -0.000136135960 -1243.59784206849 0.000000027339 -1243.59784228787 -0.000000219377 -1243.59784243059 -0.000000142722 -1243.59784244777 -0.000000017177 -1243.59784244854 -0.000000000771 -1243.59784244857 -0.000000000030 -1243.59784244860 -0.000000000030 -1243.59784244860 0.000000000001 -1243.59784245 17 1.239178250471e+03 -4.643251660153e+03 1.307432148461e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096340. 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.04D-15 1.52D-09 XBig12= 3.11D+02 9.01D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.04D-15 1.52D-09 XBig12= 4.33D+01 1.20D+00. 63 vectors produced by pass 2 Test12= 8.04D-15 1.52D-09 XBig12= 5.15D-01 1.07D-01. 63 vectors produced by pass 3 Test12= 8.04D-15 1.52D-09 XBig12= 1.81D-04 1.41D-03. 49 vectors produced by pass 4 Test12= 8.04D-15 1.52D-09 XBig12= 5.90D-08 3.11D-05. 6 vectors produced by pass 5 Test12= 8.04D-15 1.52D-09 XBig12= 4.83D-12 3.38D-07. 3 vectors produced by pass 6 Test12= 8.04D-15 1.52D-09 XBig12= 8.48D-16 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 310 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.556 -14.881 113.438 0.820 -2.753 90.675 308.596 -29.254 235.208 -1.085 -11.560 171.304 (Enter /mnt/data/applications/G09/g09/l716.exe) PT754.500S 2017-05-19T09:57:43.000+02:00 -88.09275 -88.08585 -24.27188 -9.99289 -9.97036 -9.94548 -9.94253 -9.93769 -9.92430 -9.92298 -9.91993 -9.91961 -7.69339 -7.68630 -5.71692 -5.71245 -5.71005 -5.70536 -5.70190 -5.69470 -1.09984 -0.80382 -0.77705 -0.72042 -0.68973 -0.67304 -0.66225 -0.58267 -0.55848 -0.54405 -0.52695 -0.47926 -0.44843 -0.43877 -0.43774 -0.41486 -0.39849 -0.39370 -0.39068 -0.36892 -0.36104 -0.35454 -0.33854 -0.32998 -0.31465 -0.31106 -0.30615 -0.27573 -0.24148 -0.22815 -0.20431 -0.19658 -0.06700 -0.04576 -0.04020 0.00974 0.02624 0.02685 0.04804 0.08941 0.09586 0.10050 0.10873 0.12642 0.13405 0.13460 0.14589 0.14897 0.16353 0.18220 0.19910 0.20256 0.23487 0.25370 0.25653 0.26367 0.26727 0.27917 0.28400 0.29598 0.30607 0.31545 0.32339 0.32892 0.34525 0.36085 0.36383 0.36642 0.37249 0.38383 0.39448 0.40609 0.41430 0.42159 0.43068 0.45147 0.47247 0.47800 0.51760 0.53360 0.54729 0.58107 0.60508 0.61690 0.62908 0.63913 0.64828 0.66672 0.69197 0.72963 0.77090 0.80104 0.81611 0.88671 0.89441 0.90391 0.90622 0.92475 0.96388 0.97188 0.99892 1.00975 1.03413 1.06948 1.08742 1.09251 1.13483 1.16327 1.19902 1.22489 1.27415 1.30731 1.44626 1.92687 5.11941 5.13830 5.15019 5.16300 5.21737 5.23125 7.37861 7.40700 22.27894 22.47960 22.49467 22.53060 22.59712 22.60285 22.64510 22.66655 22.75922 52.99093 191.61396 191.64784 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 S S F C C C C C C C C C H H H H H H H H H 0.215798 0.234943 -0.209303 -0.929509 -0.622794 -0.629933 0.639381 -0.457740 -0.458272 0.344065 -0.172336 -0.385656 0.333396 0.277493 0.265134 0.275496 0.268743 0.280104 0.237603 0.234768 0.258618 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S F C C C C C C C C C 0.215798 0.234943 -0.209303 -0.596114 -0.080167 -0.085694 0.639381 -0.177635 -0.220669 0.344065 0.062432 -0.127038 0.00000 -8.12841002e-01 -6.41818567e-01 -2.67011370e-02 1.78556130e+02 -1.48813863e+01 1.13437649e+02 8.20042693e-01 -2.75343482e+00 9.06748277e+01 -6.7594 -0.0034 -0.0029 -0.0023 7.4646 8.3043 27.6211 37.3892 84.6390 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 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