Gaussian 09 GINC-KIMIK2029 CBGUSER 000250505 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:8,9,4,7,3,5,10,6,2,1/CRV:6.3,7.3,8.3,9.2/rA:25ON2CCC3C3CCCC3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s5;s6;s4;s7;s2s6;s3;s3;s4;s4;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3087.inp" -scrdir="/scratch/" chk=000250505.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 000250505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 2 25 10 4 5 11 12 8 13 14 6 15 7 10 9 16 17 18 19 20 21 22 23 24 1.3948 1.0125 1.3014 1.5362 1.4963 1.1117 1.1108 1.5265 1.108 1.1082 1.344 1.094 1.5072 1.4803 1.5281 1.1098 1.1101 1.096 1.0959 1.0961 1.0956 1.0962 1.0967 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 1 4 4 4 5 5 11 3 3 3 8 8 13 3 3 6 5 5 7 6 6 6 9 9 16 4 4 4 18 18 19 7 7 7 21 21 22 2 2 6 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 25 10 5 11 12 11 12 12 8 13 14 13 14 14 6 15 15 7 10 10 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 6 24 24 102.8503 111.8824 112.5031 109.6138 109.5841 109.4427 110.1024 105.3456 111.6303 109.7789 109.8345 109.7791 109.7393 105.9185 124.3614 115.5114 120.1258 124.4789 121.4586 114.0515 111.5583 110.1087 110.2003 109.9338 109.9553 104.8777 111.6871 111.7176 111.1029 107.4318 107.323 107.3408 111.2128 111.6275 111.4396 107.566 107.6778 107.098 119.7581 124.5964 115.6422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 1 1 5 5 5 11 11 11 12 12 12 4 4 11 11 12 12 3 3 3 13 13 13 14 14 14 3 3 15 15 5 5 5 10 10 10 5 5 7 7 6 6 6 16 16 16 17 17 17 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 10 6 24 8 13 14 8 13 14 8 13 14 6 15 6 15 6 15 18 19 20 18 19 20 18 19 20 7 10 7 10 9 16 17 9 16 17 2 24 2 24 21 22 23 21 22 23 21 22 23 -179.1491 -179.9556 0.7221 179.8848 57.9167 -58.159 -58.1015 179.9303 63.8547 57.0474 -64.9208 179.0036 -172.7955 7.6316 65.094 -114.4789 -50.2496 130.1776 60.166 -60.1934 179.9648 -177.8659 61.7746 -58.0672 -61.8451 177.7955 57.9537 0.0572 178.7749 179.6115 -1.6708 90.8722 -31.4734 -146.6907 -87.9301 149.7244 34.5071 38.3162 -142.3027 -142.8413 36.5399 -178.3325 61.5255 -58.1759 -55.8865 -176.0285 64.2701 59.0898 -61.0522 179.2464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20355 LenC2= 3855 LenP2D= 13230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.77D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00103 0.00290 0.00394 0.00416 0.00711 0.01538 0.01552 0.01743 0.02749 0.02970 0.03568 0.04021 0.04124 0.04193 0.04837 0.05455 0.05514 0.05525 0.05555 0.05574 0.05604 0.08291 0.09161 0.09352 0.12088 0.12701 0.12929 0.14649 0.15361 0.15878 0.16000 0.16003 0.16026 0.16072 0.16119 0.16585 0.19431 0.21149 0.22115 0.22640 0.23035 0.24856 0.27399 0.28467 0.29430 0.29810 0.30086 0.32161 0.32478 0.32593 0.32710 0.32794 0.32838 0.33170 0.33650 0.34056 0.34061 0.34118 0.34144 0.34168 0.34274 0.34442 0.36336 0.38666 0.43311 0.48549 0.58400 0.68922 RFO step: Lambda=-5.19591813D-08. 1 2 0.00068357 0.00000032 0.00000026 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.77978 1.87383 2.48998 2.94246 2.85263 2.10028 2.08950 2.91679 2.09278 2.09415 2.59398 2.08045 2.88345 2.79592 2.93349 2.08556 2.09586 2.09096 2.09077 2.08878 2.08905 2.08952 2.08801 2.08648 1.78707 1.90765 1.96033 1.87973 1.90177 1.90511 1.95229 1.86057 1.96041 1.90235 1.90468 1.92075 1.91581 1.85686 2.23388 2.01128 2.03789 2.17779 2.11664 1.98866 1.96284 1.93122 1.90571 1.90564 1.90006 1.85500 1.93741 1.93936 1.94260 1.87889 1.88174 1.88114 1.93660 1.94150 1.93245 1.88353 1.89058 1.87701 2.14162 2.08857 2.05299 3.12618 3.11591 -0.02256 -3.07454 1.07531 -0.94585 -0.97630 -3.10963 1.15240 1.03546 -1.09787 -3.11902 -2.07368 1.04899 2.12602 -1.03449 0.07131 -3.08920 1.05114 -1.03923 -3.13592 -3.10918 1.08364 -1.01305 -1.07122 3.12160 1.02491 -0.01408 3.11189 -3.13651 -0.01054 1.83399 -0.30231 -2.33812 -1.29300 2.85389 0.81807 -0.14042 2.99811 2.98714 -0.15751 3.10208 1.00498 -1.08114 -1.03043 -3.12753 1.06953 0.98777 -1.10933 3.08774 -0.00007 -0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00005 -0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00004 -0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00011 -0.00005 0.00004 -0.00005 0.00011 0.00006 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00020 -0.00013 -0.00007 0.00017 -0.00013 -0.00004 0.00003 0.00003 -0.00006 0.00001 -0.00003 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00002 0.00002 -0.00007 -0.00003 0.00010 -0.00010 -0.00009 0.00001 -0.00014 -0.00012 -0.00012 -0.00030 -0.00028 -0.00028 -0.00024 -0.00021 -0.00021 0.00068 0.00057 0.00085 0.00074 0.00074 0.00063 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00006 -0.00005 -0.00004 -0.00024 -0.00001 -0.00013 0.00010 0.00020 0.00015 0.00014 -0.00001 -0.00006 -0.00007 -0.00086 -0.00095 -0.00065 -0.00075 0.00004 0.00006 0.00004 0.00011 0.00013 0.00011 0.00011 0.00013 0.00011 -0.00020 -0.00001 0.00003 0.00003 -0.00011 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00008 0.00005 -0.00002 0.00000 -0.00002 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00007 0.00001 -0.00012 -0.00005 0.00001 0.00002 0.00013 0.00000 0.00006 0.00004 -0.00006 -0.00004 0.00002 -0.00001 0.00008 -0.00011 0.00004 -0.00010 0.00015 -0.00005 0.00006 0.00001 -0.00004 -0.00006 0.00006 -0.00003 0.00009 -0.00005 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00009 0.00000 -0.00004 -0.00002 -0.00002 0.00026 -0.00014 -0.00013 -0.00028 0.00019 0.00067 0.00003 0.00001 0.00004 -0.00005 -0.00006 -0.00004 -0.00007 -0.00009 -0.00006 -0.00052 -0.00039 -0.00040 -0.00027 -0.00049 -0.00036 -0.00003 -0.00003 0.00000 0.00003 0.00003 0.00007 0.00000 0.00000 0.00004 0.00036 0.00011 0.00023 -0.00003 -0.00108 -0.00105 -0.00100 -0.00084 -0.00081 -0.00076 0.00208 0.00161 0.00185 0.00138 0.00020 0.00020 0.00017 0.00021 0.00021 0.00018 0.00018 0.00018 0.00015 -0.00017 -0.00002 0.00006 0.00007 -0.00017 0.00002 -0.00001 0.00004 -0.00001 0.00002 -0.00004 0.00006 -0.00003 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00006 -0.00003 -0.00022 -0.00010 0.00006 -0.00003 0.00024 0.00006 0.00006 0.00006 -0.00006 -0.00007 0.00003 -0.00002 0.00027 -0.00024 -0.00003 0.00007 0.00002 -0.00009 0.00009 0.00004 -0.00010 -0.00005 0.00002 -0.00001 0.00012 -0.00007 -0.00003 -0.00003 0.00000 0.00001 -0.00005 0.00005 0.00001 -0.00002 0.00000 0.00000 0.00019 -0.00017 -0.00002 -0.00039 0.00010 0.00067 -0.00011 -0.00011 -0.00008 -0.00035 -0.00034 -0.00031 -0.00031 -0.00030 -0.00027 0.00016 0.00019 0.00045 0.00047 0.00025 0.00028 -0.00008 -0.00007 -0.00002 -0.00002 -0.00001 0.00004 -0.00006 -0.00005 -0.00001 0.00013 0.00009 0.00011 0.00007 -0.00088 -0.00091 -0.00086 -0.00085 -0.00088 -0.00083 0.00122 0.00066 0.00119 0.00063 0.00024 0.00026 0.00021 0.00032 0.00034 0.00029 0.00029 0.00031 0.00026 2.77961 1.87381 2.49004 2.94253 2.85246 2.10029 2.08949 2.91683 2.09277 2.09417 2.59394 2.08051 2.88342 2.79590 2.93347 2.08560 2.09584 2.09096 2.09077 2.08878 2.08906 2.08953 2.08801 2.08650 1.78713 1.90762 1.96011 1.87963 1.90183 1.90508 1.95253 1.86062 1.96046 1.90241 1.90462 1.92068 1.91585 1.85683 2.23415 2.01104 2.03785 2.17786 2.11666 1.98857 1.96293 1.93126 1.90561 1.90559 1.90009 1.85499 1.93753 1.93929 1.94258 1.87885 1.88174 1.88116 1.93655 1.94155 1.93247 1.88351 1.89058 1.87701 2.14182 2.08840 2.05296 3.12580 3.11601 -0.02189 -3.07466 1.07520 -0.94592 -0.97665 -3.10997 1.15209 1.03515 -1.09817 -3.11930 -2.07352 1.04918 2.12647 -1.03402 0.07156 -3.08892 1.05106 -1.03929 -3.13594 -3.10920 1.08363 -1.01301 -1.07128 3.12155 1.02491 -0.01396 3.11199 -3.13641 -0.01046 1.83311 -0.30321 -2.33898 -1.29385 2.85301 0.81724 -0.13920 2.99877 2.98833 -0.15688 3.10232 1.00524 -1.08093 -1.03012 -3.12719 1.06982 0.98806 -1.10902 3.08800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.002439 0.000684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.912144e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 2 25 10 4 5 11 12 8 13 14 6 15 7 10 9 16 17 18 19 20 21 22 23 24 1.471 0.9916 1.3176 1.5571 1.5095 1.1114 1.1057 1.5435 1.1075 1.1082 1.3727 1.1009 1.5259 1.4795 1.5523 1.1036 1.1091 1.1065 1.1064 1.1053 1.1055 1.1057 1.1049 1.1041 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 1 4 4 4 5 5 11 3 3 3 8 8 13 3 3 6 5 5 7 6 6 6 9 9 16 4 4 4 18 18 19 7 7 7 21 21 22 2 2 6 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 25 10 5 11 12 11 12 12 8 13 14 13 14 14 6 15 15 7 10 10 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 6 24 24 102.3916 109.3001 112.3187 107.7006 108.9634 109.1548 111.8578 106.6026 112.323 108.9966 109.1303 110.0509 109.7679 106.3901 127.9918 115.2377 116.7624 124.7784 121.2746 113.9417 112.4626 110.6507 109.1891 109.1851 108.8656 106.2838 111.0055 111.1172 111.303 107.6524 107.8158 107.7816 110.9588 111.2397 110.7214 107.918 108.3222 107.5445 122.706 119.6662 117.6276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 25 1 1 5 5 5 11 11 11 12 12 12 4 4 11 11 12 12 3 3 3 13 13 13 14 14 14 3 3 15 15 5 5 5 10 10 10 5 5 7 7 6 6 6 16 16 16 17 17 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 10 6 24 8 13 14 8 13 14 8 13 14 6 15 6 15 6 15 18 19 20 18 19 20 18 19 20 7 10 7 10 9 16 17 9 16 17 2 24 2 24 21 22 23 21 22 23 21 22 179.117 178.5288 -1.2924 -176.1584 61.6107 -54.193 -55.9376 -178.1685 66.0279 59.3276 -62.9033 -178.7069 -118.8133 60.1029 121.812 -59.2718 4.0859 -176.9979 60.2259 -59.5433 -179.6747 -178.1431 62.0878 -58.0437 -61.3762 178.8546 58.7232 -0.8068 178.2984 -179.7089 -0.6036 105.08 -17.3209 -133.9646 -74.0833 163.5158 46.8721 -8.0454 171.7792 171.1505 -9.0249 177.7359 57.581 -61.9449 -59.0395 -179.1945 61.2797 56.5952 -63.5597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 126.0917 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2.525211 0.000000 6.343768 4.915945 2.187128 1.108175 2.748288 3.995949 4.920599 2.183447 5.420633 4.948218 2.532938 3.094380 1.774008 0.000000 3.985462 2.536709 2.215390 2.871036 1.100929 2.111220 3.535785 4.287393 4.433587 2.651513 2.553061 3.130652 3.222214 2.621916 0.000000 5.721875 4.603648 2.771112 3.948684 2.719203 2.175779 1.103629 4.777883 2.180306 3.449759 3.439057 2.048329 3.885192 4.754939 3.801096 0.000000 4.733805 3.984927 4.051730 5.294985 3.339906 2.161196 1.109080 6.355616 2.180185 2.682014 4.639681 3.639267 5.169057 5.890252 4.199278 1.770443 0.000000 8.427292 6.957939 2.841266 2.197976 4.220667 5.419199 5.870413 1.106488 6.535039 6.698281 2.570039 3.176968 3.111104 2.545848 4.477030 5.224157 6.765818 0.000000 8.505893 7.060031 2.837536 2.199313 4.258290 5.142095 5.180082 1.106387 5.539806 6.539049 3.115269 2.616572 2.555973 3.110154 4.858031 4.438414 6.142577 1.786300 0.000000 8.694757 7.256447 3.540568 2.200861 4.739612 5.824584 6.225914 1.105333 6.478776 7.035942 3.782383 3.818356 2.532439 2.532728 4.986537 5.708653 7.261742 1.787309 1.786838 0.000000 6.106183 5.367181 4.825369 5.518155 4.495921 3.516807 2.204427 6.400043 1.105478 4.156777 5.736264 4.167838 4.951528 6.308300 5.447602 2.526495 2.508705 7.134216 5.959561 7.079282 0.000000 4.544513 3.962936 4.772234 5.383963 3.955063 2.814808 2.208172 6.594710 1.105725 2.910246 5.732221 4.505158 4.764222 5.903392 4.649718 3.107868 2.558039 7.331570 6.446052 7.205545 1.787970 0.000000 5.595662 4.613324 3.749131 4.075525 3.460852 2.840377 2.200998 5.090862 1.104930 3.652880 4.812438 3.345053 3.340305 4.786523 4.313642 2.537062 3.103922 5.936707 4.840816 5.639459 1.791904 1.783278 0.000000 2.389266 2.096513 4.803027 5.790337 3.452172 2.218817 2.650111 7.192925 3.136375 1.104115 5.418883 4.923134 5.583648 5.981012 3.738312 3.696232 2.430681 7.623654 7.316227 7.948423 3.916749 2.637574 3.854402 0.000000 0.991588 1.942445 6.274804 6.842690 4.794748 4.380760 5.578805 8.362655 6.002397 3.063390 6.678122 6.915812 6.759195 6.460515 4.215049 6.491176 5.636726 8.659767 8.891295 8.898438 6.973340 5.380383 6.301584 3.348964 0.000000 1.7457775 0.5777939 0.4686114 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20355 LenC2= 3856 LenP2D= 13219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.74D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -442.894067027886 -442.953748508780 -0.059681480894 -443.101999874834 -0.148251366054 -442.802831904583 0.299167970251 -443.112986811890 -0.310154907308 -443.147392726050 -0.034405914160 -443.147501973635 -0.000109247585 -443.147543114843 -0.000041141209 -443.147554054454 -0.000010939610 -443.147493233198 0.000060821256 -443.147492965552 0.000000267646 -443.147493368349 -0.000000402797 -443.147493372042 -0.000000003692 -443.147493381368 -0.000000009327 -443.147493382150 -0.000000000782 -443.147493382173 -0.000000000023 -443.147493382175 -0.000000000001 -443.147493382 17 4.412885962179e+02 -2.056635073418e+03 6.599618532890e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.16956721e-01 -1.64833065e-01 4.86180675e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039061530 0.029375736 -0.004604777 -0.029709346 0.001874009 0.009883392 -0.005004420 -0.002605230 0.002920996 0.000380313 0.000948338 -0.000432039 -0.011725082 0.010355842 -0.002023806 0.024507144 0.000533338 0.001715836 -0.003698556 -0.003296924 0.011355444 -0.004839801 0.003473709 -0.001314750 -0.001040910 -0.007274837 -0.003718495 -0.013436423 -0.013920636 -0.000334352 -0.002574778 0.000062141 0.000357048 -0.001428155 0.000479182 0.000342988 0.000831604 -0.000818084 -0.000462339 0.001013425 -0.000265845 0.000872511 0.004139787 0.001832876 -0.002383639 0.000228410 0.000220325 -0.002672572 -0.000193918 0.000589492 -0.002260001 -0.000110260 -0.001140186 0.006783539 -0.000442826 -0.005993906 -0.003500078 -0.004838435 0.004051511 -0.001799634 -0.000085029 -0.006578589 0.001746276 0.005258595 0.000586346 -0.003575459 -0.004472115 0.001655999 -0.002485439 0.006727611 0.002759950 0.001478626 0.001451635 -0.016904556 -0.005889279 0.039061530 0.008644780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -443.157118586111 -443.157203553063 -0.000084966952 -443.157203500906 0.000000052157 -443.157203607179 -0.000000106272 -443.157293178693 -0.000089571515 -443.157293063666 0.000000115027 -443.157293263265 -0.000000199599 -443.157293294900 -0.000000031635 -443.157293299510 -0.000000004609 -443.157293300413 -0.000000000903 -443.157293300453 -0.000000000040 -443.157293300465 -0.000000000012 -443.157293300 12 4.408577372348e+02 -2.047478674232e+03 6.556366925071e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.793991 -14.043059 -9.929749 -9.912858 -9.900653 -9.899655 -9.897001 -9.894595 -9.886625 -9.883296 -0.971510 -0.793783 -0.734560 -0.706770 -0.662191 -0.619253 -0.561844 -0.547537 -0.519595 -0.467404 -0.455947 -0.423595 -0.398407 -0.394943 -0.375531 -0.370534 -0.359728 -0.348435 -0.346253 -0.333882 -0.325045 -0.306859 -0.297901 -0.297244 -0.287049 -0.280532 -0.247981 -0.225751 -0.187599 -0.071528 0.022108 0.030586 0.072425 0.083009 0.091342 0.104208 0.112605 0.131242 0.134248 0.139703 0.153382 0.163585 0.166419 0.174266 0.179532 0.181265 0.189882 0.198685 0.200878 0.204872 0.216367 0.231373 0.254655 0.260093 0.262353 0.276306 0.281860 0.284796 0.312167 0.323190 0.327120 0.343068 0.359109 0.369207 0.379955 0.386227 0.403808 0.414211 0.423319 0.432120 0.457270 0.474849 0.488568 0.505770 0.522768 0.533902 0.573999 0.578625 0.602751 0.615827 0.638711 0.667203 0.683740 0.737019 0.781738 0.850618 0.871517 0.897672 0.915673 0.944831 0.964814 0.987281 1.015328 1.029514 1.035665 1.052012 1.084568 1.087371 1.100228 1.119282 1.133882 1.152123 1.164228 1.208293 1.231391 1.324774 1.366734 1.418734 1.453233 1.599732 22.381779 22.533921 22.583148 22.597291 22.641404 22.652323 22.669850 22.742665 31.474675 41.442316 29.118552 22.048365 15.953333 15.956334 15.957618 15.955508 15.957346 15.959131 15.957744 15.957712 2.494439 2.073171 1.547080 1.399460 1.456961 1.506506 1.395426 1.522355 1.348359 1.681603 1.220532 1.209063 1.000615 1.280388 1.036999 1.516555 1.364658 1.223192 1.360687 1.328280 1.172954 1.222913 1.151361 1.209395 1.257293 1.185121 1.641478 2.054855 1.745528 1.687826 2.576112 1.635410 1.651726 1.034148 0.998082 1.045233 1.115059 1.155295 1.154117 1.035643 1.094182 0.959778 1.077908 1.203745 1.131730 1.067785 1.323309 1.302890 1.150385 1.113124 1.325079 1.255420 1.408986 1.291300 1.210688 1.336591 1.425845 1.264573 1.301181 1.516298 1.385701 1.627725 2.150199 1.346834 1.554764 2.184361 1.956673 2.243376 2.209467 2.179819 2.324563 1.844940 2.175363 2.094912 1.710065 1.975871 1.933324 2.078907 2.336883 2.794830 2.348392 2.497961 2.269794 2.135803 2.426647 3.131323 3.166021 2.961525 2.908111 2.780450 2.849086 2.912963 3.012227 2.751134 2.864896 2.643004 2.567206 2.629548 2.609654 2.623064 2.623623 2.588254 2.731018 2.632701 2.627608 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2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13253 0.85924 0.96543 0.93606 0.94878 1.09796 1.32638 0.30234 0.31804 0.53928 1.16024 0.82979 0.93033 0.81375 0.76498 1.10102 0.88059 0.05766 0.23914 0.28484 1.17427 0.81419 0.72422 0.65039 0.86680 0.91938 0.88534 0.08034 0.16890 0.13928 1.17433 0.81430 0.72700 0.60280 0.85061 0.91225 0.88021 0.04006 0.19640 0.15125 1.17444 0.81401 0.75180 0.55148 0.89849 0.93957 0.73661 0.04612 0.15053 0.22962 1.17442 0.81404 0.75524 0.39076 0.88554 0.90058 0.78880 -0.09963 -0.23092 0.21731 1.17426 0.81422 0.72025 0.69359 0.93295 0.86160 0.87658 0.22498 0.12127 0.11606 1.17426 0.81437 0.72521 0.68442 0.86870 0.91590 0.91584 0.13849 0.22611 0.22437 1.17427 0.81437 0.72672 0.68076 0.92239 0.90930 0.86471 0.23954 0.20848 0.13675 1.17442 0.81405 0.77291 0.51911 0.94293 0.87576 0.76701 0.14680 0.09245 0.22268 0.50908 0.29415 0.51544 0.28549 0.51367 0.27683 0.51420 0.28205 0.51308 0.23926 0.51597 0.27100 0.51234 0.28010 0.51050 0.28001 0.51100 0.27828 0.51105 0.26828 0.51126 0.27028 0.51105 0.26620 0.51030 0.26770 0.50830 0.26014 0.48612 0.14855 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C H H H H H H H H H H H H H H H -0.426064 -0.062339 -0.423122 -0.349203 -0.292683 0.403869 -0.535754 -0.687655 -0.677295 -0.328105 0.196771 0.199068 0.209503 0.203751 0.247660 0.213033 0.207552 0.209493 0.210725 0.220676 0.218461 0.222757 0.222009 0.231561 0.365330 0.00000 -4.82985602e-01 -1.74176693e-01 -3.96611995e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2276 -0.4427 -0.0101 1.3051 -62.0332 -56.1034 -64.0346 1.6690 -1.0987 -1.1235 -1.3094 4.6203 -3.3109 1.6690 -1.0987 -1.1235 31.6221 15.1377 -1.7496 33.7055 18.3082 -4.0092 9.6693 1.0597 -2.3267 -5.9079 -2313.0207 -685.0688 -210.0694 73.6110 10.4692 77.7874 -40.2642 21.4304 -27.1211 -397.5420 -406.1918 -159.8821 -31.0984 -9.6859 -1.9907 0 -443.1572933 6.491E-9 2.068E-5 -0.973528,3.4351048,-2.4615768,1.2408719,-0.8168727,-0.8353048 C01 [X(C8H15N1O1)] -0.4829856 -0.1741767 -0.0039661 @ -0.000068091 0.000005776 -0.000002598 0.000093124 0.000031163 0.000009236 0.000056156 -0.000009959 0.000015570 0.000007857 0.000000653 -0.000012088 -0.000031498 -0.000068918 -0.000017362 0.000002000 0.000016926 0.000014774 0.000016407 0.000004947 -0.000022180 -0.000004571 0.000005637 -0.000000466 -0.000008531 0.000002636 0.000014738 -0.000047014 -0.000019687 -0.000032508 -0.000006077 0.000017926 0.000001866 -0.000011004 0.000012966 0.000004891 -0.000007106 0.000001602 0.000000724 0.000004927 0.000005697 -0.000001153 -0.000010796 0.000021691 0.000001904 0.000001426 -0.000009438 0.000009121 0.000001912 0.000009704 0.000001240 -0.000006701 -0.000002166 0.000002285 0.000001982 -0.000004107 0.000004105 -0.000000897 0.000000343 -0.000001721 -0.000000931 -0.000005048 0.000005842 0.000004320 -0.000005170 -0.000003811 -0.000000090 -0.000001941 0.000001698 0.000012446 0.000003595 0.000016268 0.000000751 -0.000014829 -0.000010375 126.0917 AuxInfo=1/0/N:8,9,4,7,3,5,10,6,2,1/CRV:6.3,7.3,8.3,9.2/rA:25ON2CCC3C3CCCC3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s5;s6;s4;s7;s2s6;s3;s3;s4;s4;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000250505 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:8,9,4,7,3,5,10,6,2,1/CRV:6.3,7.3,8.3,9.2/rA:25ON2CCC3C3CCCC3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s5;s6;s4;s7;s2s6;s3;s3;s4;s4;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4007.inp" -scrdir="/scratch/" chk=000250505-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 000250505 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000042 0.122703 0.034662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.005223e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 507.8269641150 130 300 130 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:8,9,4,7,3,5,10,6,2,1/CRV:6.3,7.3,8.3,9.2/rA:25ON2CCC3C3CCCC3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s5;s6;s4;s7;s2s6;s3;s3;s4;s4;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.470995 0.000000 5.862710 4.411684 0.000000 6.568317 5.113830 1.557083 0.000000 4.354374 2.909222 1.509544 2.547246 0.000000 3.702706 2.455999 2.591124 3.664008 1.372672 0.000000 4.759777 3.758954 3.172910 4.279247 2.569416 1.525858 0.000000 8.087181 6.624678 2.575388 1.543499 3.917599 5.007010 5.367448 0.000000 5.182468 4.346886 4.069030 4.740004 3.548529 2.558909 1.552337 5.806499 0.000000 2.276234 1.317640 3.930199 4.853876 2.486345 1.479535 2.519826 6.301222 3.196489 0.000000 6.331158 4.901319 1.111418 2.170735 2.148250 3.296035 3.933097 2.760966 5.030578 4.532505 0.000000 6.375565 4.987469 1.105713 2.183137 2.178111 2.767730 2.766894 2.805742 3.615650 4.238085 1.777676 0.000000 6.441459 5.053006 2.184853 1.107453 2.803628 3.612254 4.079366 2.186540 4.175329 4.728289 3.085626 2.525212 0.000000 6.343768 4.915945 2.187128 1.108175 2.748289 3.995949 4.920598 2.183446 5.420632 4.948218 2.532938 3.094380 1.774007 0.000000 3.985461 2.536709 2.215390 2.871036 1.100929 2.111219 3.535785 4.287393 4.433587 2.651512 2.553061 3.130652 3.222215 2.621917 0.000000 5.721874 4.603647 2.771111 3.948684 2.719202 2.175779 1.103628 4.777883 2.180306 3.449758 3.439057 2.048328 3.885192 4.754939 3.801096 0.000000 4.733805 3.984927 4.051730 5.294986 3.339906 2.161197 1.109080 6.355616 2.180186 2.682014 4.639682 3.639267 5.169057 5.890252 4.199278 1.770443 0.000000 8.427291 6.957939 2.841266 2.197976 4.220667 5.419199 5.870413 1.106488 6.535038 6.698281 2.570038 3.176969 3.111104 2.545848 4.477030 5.224157 6.765818 0.000000 8.505892 7.060031 2.837536 2.199313 4.258289 5.142094 5.180082 1.106387 5.539805 6.539049 3.115268 2.616572 2.555973 3.110154 4.858031 4.438414 6.142577 1.786300 0.000000 8.694756 7.256447 3.540568 2.200861 4.739612 5.824584 6.225914 1.105333 6.478775 7.035942 3.782382 3.818357 2.532438 2.532728 4.986537 5.708653 7.261742 1.787309 1.786839 0.000000 6.106184 5.367181 4.825368 5.518155 4.495921 3.516807 2.204428 6.400043 1.105478 4.156777 5.736264 4.167838 4.951528 6.308299 5.447603 2.526495 2.508705 7.134216 5.959561 7.079282 0.000000 4.544514 3.962936 4.772234 5.383963 3.955063 2.814809 2.208172 6.594710 1.105725 2.910247 5.732222 4.505158 4.764223 5.903393 4.649719 3.107868 2.558039 7.331571 6.446052 7.205545 1.787971 0.000000 5.595662 4.613324 3.749131 4.075525 3.460852 2.840377 2.200999 5.090862 1.104929 3.652880 4.812438 3.345054 3.340305 4.786522 4.313642 2.537062 3.103922 5.936707 4.840816 5.639459 1.791904 1.783278 0.000000 2.389266 2.096513 4.803026 5.790337 3.452172 2.218817 2.650111 7.192925 3.136375 1.104115 5.418883 4.923134 5.583648 5.981012 3.738312 3.696232 2.430681 7.623653 7.316227 7.948423 3.916750 2.637574 3.854402 0.000000 0.991588 1.942445 6.274804 6.842691 4.794748 4.380760 5.578805 8.362655 6.002397 3.063391 6.678122 6.915812 6.759195 6.460515 4.215048 6.491175 5.636726 8.659766 8.891295 8.898438 6.973341 5.380384 6.301585 3.348965 0.000000 C8H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:8,9,4,7,3,5,10,6,2,1/CRV:6.3,7.3,8.3,9.2/rA:25ON2CCC3C3CCCC3HHHHHHHHHHHHHHH/rB:s1;;s3;s3;s5;s6;s4;s7;s2s6;s3;s3;s4;s4;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7457775 0.5777940 0.4686114 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= 4095 NPrTT= 20355 LenC2= 3856 LenP2D= 13219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.74D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -442.916371082465 -442.949541301850 -0.033170219386 -443.083676809385 -0.134135507535 -442.665183477554 0.418493331831 -443.111986381007 -0.446802903453 -443.156099996264 -0.044113615257 -443.156937318855 -0.000837322591 -443.157208595224 -0.000271276369 -443.157230836918 -0.000022241694 -443.157307658690 -0.000076821771 -443.157304752865 0.000002905825 -443.157307974760 -0.000003221894 -443.157308054538 -0.000000079778 -443.157308087988 -0.000000033450 -443.157308089281 -0.000000001293 -443.157308089342 -0.000000000061 -443.157308089357 -0.000000000015 -443.157308089 17 4.408576589836e+02 -2.047478564713e+03 6.556366335253e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 939524096 MDV= 903196147 LenX= 903196147 LenY= 903178806 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388177. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.55D-15 1.28D-09 XBig12= 3.20D+02 1.54D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.55D-15 1.28D-09 XBig12= 1.13D+02 2.51D+00. 75 vectors produced by pass 2 Test12= 4.55D-15 1.28D-09 XBig12= 1.90D-01 8.71D-02. 75 vectors produced by pass 3 Test12= 4.55D-15 1.28D-09 XBig12= 1.34D-04 1.62D-03. 32 vectors produced by pass 4 Test12= 4.55D-15 1.28D-09 XBig12= 7.49D-09 8.70D-06. 3 vectors produced by pass 5 Test12= 4.55D-15 1.28D-09 XBig12= 1.25D-13 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 335 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.151 -3.877 103.593 7.001 -3.887 69.717 253.229 -10.886 179.182 23.532 -12.992 111.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT721.600S 2018-02-10T12:36:07.000+01:00 -18.79399 -14.04306 -9.92976 -9.91285 -9.90066 -9.89965 -9.89700 -9.89460 -9.88663 -9.88330 -0.97151 -0.79378 -0.73456 -0.70677 -0.66219 -0.61925 -0.56184 -0.54754 -0.51960 -0.46741 -0.45595 -0.42360 -0.39841 -0.39495 -0.37553 -0.37053 -0.35973 -0.34844 -0.34625 -0.33388 -0.32504 -0.30686 -0.29790 -0.29725 -0.28705 -0.28053 -0.24798 -0.22575 -0.18760 -0.07153 0.02211 0.03059 0.07243 0.08302 0.09135 0.10422 0.11261 0.13124 0.13425 0.13970 0.15338 0.16358 0.16643 0.17427 0.17953 0.18126 0.18987 0.19868 0.20087 0.20487 0.21637 0.23137 0.25465 0.26009 0.26236 0.27632 0.28188 0.28479 0.31216 0.32318 0.32712 0.34305 0.35910 0.36919 0.37996 0.38625 0.40381 0.41422 0.42333 0.43213 0.45728 0.47485 0.48855 0.50578 0.52276 0.53390 0.57398 0.57862 0.60277 0.61581 0.63873 0.66720 0.68372 0.73701 0.78175 0.85062 0.87151 0.89767 0.91567 0.94482 0.96481 0.98729 1.01532 1.02951 1.03567 1.05200 1.08457 1.08737 1.10022 1.11927 1.13388 1.15212 1.16421 1.20830 1.23140 1.32477 1.36676 1.41875 1.45323 1.59973 22.38177 22.53391 22.58314 22.59728 22.64139 22.65232 22.66984 22.74267 31.47467 41.44232 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C H H H H H H H H H H H H H H H -0.426051 -0.062317 -0.423099 -0.349293 -0.292714 0.403868 -0.535740 -0.687647 -0.677327 -0.328167 0.196790 0.199062 0.209525 0.203774 0.247638 0.213022 0.207561 0.209502 0.210731 0.220678 0.218470 0.222787 0.222014 0.231605 0.365327 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.060724 -0.062317 -0.027247 0.064005 -0.045076 0.403868 -0.115156 -0.046736 -0.014056 -0.096562 0.00000 -4.87780468e-01 1.60481355e-01 2.35540169e-03 1.47150996e+02 -3.87712397e+00 1.03593354e+02 7.00146575e+00 -3.88672423e+00 6.97168768e+01 -14.2032 -1.3273 -0.0005 0.0003 0.0009 8.5375 23.6187 43.3113 55.5968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4658 42.5285 55.0111 77.9344 93.7432 135.1682 188.2826 213.5748 226.6824 268.2793 288.0783 315.5416 368.8489 421.7530 428.8025 470.6368 593.5398 619.2290 740.7967 783.3156 803.1230 860.2646 880.3186 899.5369 909.6314 961.2480 972.4835 1034.0476 1050.1867 1058.4478 1073.9481 1088.6863 1139.9308 1196.7983 1225.0486 1233.0498 1262.8201 1269.4231 1285.5983 1303.5141 1333.7482 1352.6925 1387.2090 1388.6358 1395.5990 1459.3549 1472.3646 1473.2720 1475.8657 1478.0068 1485.3226 1490.6545 1557.7653 1651.6513 2953.4660 2973.0609 2977.5484 2980.4830 2981.0003 3021.0229 3042.6310 3046.7845 3051.9184 3071.7294 3074.1422 3077.0383 3082.6517 3090.2008 3568.0145 2.7035 2.6854 2.4780 2.0987 3.5547 3.9554 2.7587 1.2643 1.1160 2.3357 3.4272 2.7537 3.6276 1.1224 3.2529 3.3156 3.3130 2.9452 1.1277 1.2214 2.3241 1.6586 1.5852 3.5757 1.6866 1.4851 1.9854 1.9040 2.4226 2.0355 1.6212 1.9724 2.4053 1.9610 1.1611 1.3613 1.2235 1.3379 1.1212 1.3213 1.4167 1.5024 1.2889 1.2156 1.5513 1.0908 1.0423 1.0592 1.0429 1.0535 1.0762 1.0947 6.3186 6.9967 1.0647 1.0355 1.0370 1.0633 1.0619 1.0953 1.0991 1.0890 1.0941 1.1010 1.0993 1.0990 1.1004 1.0898 1.0674 0.0008 0.0029 0.0044 0.0075 0.0184 0.0426 0.0576 0.0340 0.0338 0.0990 0.1676 0.1615 0.2908 0.1176 0.3524 0.4327 0.6877 0.6654 0.3646 0.4415 0.8832 0.7232 0.7238 1.7047 0.8222 0.8085 1.1063 1.1995 1.5742 1.3435 1.1016 1.3774 1.8415 1.6549 1.0266 1.2194 1.1496 1.2703 1.0918 1.3228 1.4849 1.6197 1.4613 1.3811 1.7802 1.3687 1.3313 1.3545 1.3385 1.3559 1.3988 1.4332 9.0340 11.2455 5.4717 5.3929 5.4169 5.5653 5.5596 5.8898 5.9949 5.9559 6.0042 6.1208 6.1211 6.1309 6.1610 6.1314 8.0066 0.0333 0.1852 0.1644 0.0441 0.0730 0.1778 0.3913 0.2404 0.1099 0.2306 0.3080 0.7135 2.5488 168.6038 13.5347 1.3976 13.8784 5.9531 8.1491 3.4365 65.1838 26.6596 2.6299 69.5063 31.6088 28.0107 21.2530 3.7349 9.2414 13.7761 11.5918 7.8242 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