Gaussian 09 GINC-KIMIK2028 CBGUSER 000104502 EM64L-G09RevD.01 5-Aug-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 179.00229999999993 0 1 AuxInfo=1/0/N:6,7,8,9,4,10,11,3,5,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:21ClClC3CC3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;;s3;s3;s5s6;s5s7;s1s4;s2s5;s4;s4;s6;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3136.inp" -scrdir="/scratch/" chk=000104502.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 000104502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 10 11 4 6 7 10 12 13 8 9 11 8 14 9 15 16 17 18 19 20 21 1.7813 1.7781 1.4912 1.3948 1.3949 1.534 1.0984 1.0985 1.3948 1.3948 1.4911 1.395 1.0867 1.3949 1.0868 1.0869 1.0869 1.0947 1.0947 1.0951 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 3 10 10 12 8 8 9 3 3 8 3 3 9 5 5 6 5 5 7 1 1 1 4 4 18 2 2 2 5 5 20 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 7 10 12 13 12 13 13 9 11 11 8 14 14 9 15 15 6 16 16 7 17 17 4 18 19 18 19 19 5 20 21 20 21 21 119.9956 119.997 120.0073 114.3263 109.2035 109.072 109.404 109.404 105.0168 119.9996 119.9953 120.0051 119.9919 120.7133 119.2946 119.9924 120.715 119.2924 120.003 120.7168 119.2801 120.0057 120.7161 119.2781 111.5316 107.5342 107.6482 110.9671 110.9618 108.0321 110.707 108.0839 108.0847 111.3125 111.3108 107.1849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 4 4 7 7 4 4 6 6 3 3 3 12 12 12 13 13 13 9 9 11 11 8 8 11 11 8 8 8 9 9 9 3 3 14 14 3 3 15 15 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 12 13 10 12 13 8 14 8 14 9 15 9 15 1 18 19 1 18 19 1 18 19 6 16 6 16 7 17 7 17 2 20 21 2 20 21 5 16 5 16 5 17 5 17 -89.9753 32.9497 147.2002 89.9964 -147.0787 -32.8282 179.9772 0.1327 0.0056 -179.8389 -179.9676 -0.1298 0.0041 179.8419 -178.9037 -59.0336 61.0855 58.2801 178.1502 -61.7307 -56.2593 63.6108 -176.2701 0.0053 179.8889 179.9907 -0.1257 0.0043 -179.8952 -179.9811 0.1194 90.0064 -30.2373 -149.7499 -90.0082 149.7481 30.2355 -0.0102 -179.8955 179.8364 -0.0488 -0.009 179.892 -179.8491 0.0518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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= 4465 NPrTT= 21580 LenC2= 4024 LenP2D= 13509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.98D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00882 0.00883 0.01589 0.01664 0.02081 0.02156 0.02156 0.02157 0.02158 0.02170 0.02174 0.04431 0.04455 0.04914 0.05622 0.05788 0.07310 0.09030 0.12568 0.13381 0.15659 0.15999 0.16000 0.16000 0.16000 0.16018 0.16262 0.18268 0.19055 0.22001 0.22399 0.22526 0.23054 0.24533 0.24990 0.25000 0.25569 0.30223 0.33368 0.33852 0.33899 0.34224 0.34267 0.34280 0.34488 0.34913 0.35174 0.35184 0.35196 0.36302 0.42146 0.42732 0.46479 0.46493 0.46868 0.51351 RFO step: Lambda=-3.17224093D-07. 1 2 0.00074937 0.00000032 0.00000156 0.00000154 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.58280 3.63893 2.88026 2.68165 2.68162 2.90718 2.08744 2.08743 2.68153 2.68153 2.83087 2.66405 2.07267 2.66403 2.07265 2.07201 2.07200 2.07897 2.07901 2.07690 2.07692 2.10769 2.10782 2.06715 1.91780 1.93433 1.93447 1.90041 1.90042 1.87541 2.07031 2.10642 2.10644 2.10882 2.08484 2.08949 2.10877 2.08493 2.08945 2.10562 2.08473 2.09283 2.10569 2.08467 2.09283 1.92348 1.83935 1.83931 1.96361 1.96352 1.92638 1.94373 1.80688 1.80682 1.97809 1.97807 1.93514 -1.55370 0.54745 2.62822 1.55243 -2.62960 -0.54883 3.10597 -0.04474 -0.00098 3.13150 -3.10582 0.04488 0.00112 -3.13136 -3.14056 -1.09338 1.09556 1.02106 3.06823 -1.02600 -1.01881 1.02837 -3.06587 0.00171 3.14117 3.14018 -0.00355 -0.00157 -3.14118 -3.14003 0.00355 1.57274 -0.45625 -2.68154 -1.57204 2.68215 0.45686 -0.00045 -3.13989 -3.13290 0.01084 0.00016 3.13975 3.13262 -0.01097 -0.00025 0.00018 0.00003 0.00006 0.00007 0.00003 0.00004 0.00004 0.00006 0.00005 0.00004 0.00005 0.00003 0.00005 0.00003 0.00002 0.00002 0.00004 0.00004 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00008 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 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 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00002 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 -0.00077 0.00020 0.00000 -0.00003 -0.00004 -0.00030 0.00012 0.00011 -0.00003 -0.00003 -0.00002 0.00011 -0.00003 0.00010 -0.00003 0.00000 0.00000 0.00005 0.00006 0.00006 0.00006 0.00001 -0.00004 0.00004 0.00080 -0.00012 -0.00009 -0.00003 -0.00011 -0.00049 0.00004 -0.00002 -0.00002 -0.00001 0.00009 -0.00008 -0.00002 0.00009 -0.00007 -0.00003 0.00007 -0.00004 -0.00001 0.00007 -0.00006 0.00008 0.00038 0.00023 -0.00018 -0.00016 -0.00030 -0.00013 -0.00004 -0.00004 0.00021 0.00020 -0.00027 -0.00030 0.00011 -0.00063 0.00014 0.00056 -0.00019 0.00054 0.00077 0.00011 0.00034 -0.00055 -0.00079 -0.00012 -0.00036 0.00004 0.00046 -0.00021 -0.00030 0.00012 -0.00054 0.00036 0.00078 0.00011 -0.00014 -0.00006 0.00002 0.00011 0.00013 0.00006 -0.00003 -0.00010 -0.00013 -0.00012 -0.00014 0.00004 0.00004 0.00003 0.00002 -0.00006 -0.00021 -0.00029 0.00000 0.00007 0.00024 0.00031 -0.00059 0.00087 0.00001 0.00009 0.00013 0.00034 0.00002 0.00005 0.00011 0.00010 -0.00004 0.00000 0.00007 0.00000 0.00007 0.00003 0.00003 0.00007 0.00006 -0.00005 -0.00005 0.00004 0.00007 -0.00011 0.00002 -0.00013 -0.00018 0.00003 0.00014 0.00012 -0.00006 0.00004 0.00002 0.00006 -0.00007 0.00001 0.00008 -0.00007 -0.00001 0.00003 -0.00006 0.00002 0.00000 -0.00006 0.00005 0.00003 0.00009 0.00027 -0.00006 0.00007 -0.00038 0.00017 -0.00017 -0.00016 -0.00007 -0.00008 0.00030 -0.00003 -0.00006 -0.00011 -0.00017 -0.00020 -0.00025 -0.00006 -0.00025 0.00007 -0.00012 0.00007 0.00030 -0.00006 0.00016 -0.00034 -0.00024 -0.00074 -0.00021 -0.00011 -0.00061 -0.00045 -0.00036 -0.00086 0.00006 -0.00003 -0.00016 -0.00025 -0.00005 -0.00001 0.00017 0.00021 0.00003 0.00018 -0.00011 -0.00020 -0.00005 -0.00034 -0.00007 0.00002 0.00012 0.00021 0.00005 0.00001 -0.00017 -0.00021 -0.00136 0.00107 0.00001 0.00006 0.00009 0.00004 0.00014 0.00016 0.00008 0.00007 -0.00006 0.00010 0.00004 0.00010 0.00004 0.00003 0.00003 0.00012 0.00012 0.00002 0.00002 0.00005 0.00003 -0.00007 0.00083 -0.00025 -0.00027 0.00001 0.00003 -0.00037 -0.00002 0.00002 0.00000 0.00004 0.00002 -0.00006 0.00006 0.00002 -0.00008 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00011 0.00047 0.00050 -0.00023 -0.00008 -0.00068 0.00004 -0.00021 -0.00020 0.00014 0.00013 0.00004 -0.00034 0.00005 -0.00074 -0.00003 0.00036 -0.00044 0.00048 0.00052 0.00018 0.00022 -0.00048 -0.00050 -0.00018 -0.00019 -0.00030 0.00022 -0.00095 -0.00051 0.00001 -0.00116 -0.00009 0.00043 -0.00074 -0.00008 -0.00009 -0.00014 -0.00015 0.00008 0.00004 0.00014 0.00010 -0.00010 0.00005 -0.00024 -0.00016 -0.00001 -0.00031 -0.00005 -0.00004 -0.00009 -0.00009 0.00005 0.00009 0.00007 0.00010 3.58144 3.64000 2.88028 2.68171 2.68171 2.90722 2.08758 2.08759 2.68161 2.68160 2.83082 2.66415 2.07271 2.66413 2.07269 2.07204 2.07204 2.07909 2.07913 2.07692 2.07694 2.10774 2.10785 2.06708 1.91863 1.93408 1.93420 1.90042 1.90045 1.87505 2.07029 2.10644 2.10645 2.10887 2.08486 2.08943 2.10883 2.08495 2.08937 2.10563 2.08474 2.09281 2.10568 2.08468 2.09282 1.92359 1.83983 1.83982 1.96338 1.96343 1.92570 1.94377 1.80668 1.80662 1.97823 1.97821 1.93518 -1.55404 0.54750 2.62748 1.55240 -2.62924 -0.54926 3.10645 -0.04421 -0.00080 3.13172 -3.10630 0.04438 0.00094 -3.13156 -3.14085 -1.09316 1.09462 1.02055 3.06825 -1.02716 -1.01890 1.02879 -3.06662 0.00164 3.14108 3.14004 -0.00370 -0.00149 -3.14113 -3.13989 0.00365 1.57265 -0.45620 -2.68179 -1.57220 2.68214 0.45655 -0.00050 -3.13993 -3.13300 0.01075 0.00021 3.13984 3.13269 -0.01087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000038 0.003184 0.000749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.912335e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 10 11 4 6 7 10 12 13 8 9 11 8 14 9 15 16 17 18 19 20 21 1.8959 1.9256 1.5242 1.4191 1.4191 1.5384 1.1046 1.1046 1.419 1.419 1.498 1.4098 1.0968 1.4097 1.0968 1.0965 1.0965 1.1001 1.1002 1.0991 1.0991 -DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 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 4 4 6 3 3 3 10 10 12 8 8 9 3 3 8 3 3 9 5 5 6 5 5 7 1 1 1 4 4 18 2 2 2 5 5 20 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 7 7 10 12 13 12 13 13 9 11 11 8 14 14 9 15 15 6 16 16 7 17 17 4 18 19 18 19 19 5 20 21 20 21 21 120.7617 120.7691 118.439 109.882 110.8289 110.8372 108.8856 108.8859 107.4532 118.6203 120.6893 120.6902 120.8265 119.4524 119.719 120.8237 119.4578 119.7164 120.6434 119.4464 119.9101 120.647 119.4428 119.9101 110.2072 105.3872 105.3848 112.5066 112.5013 110.3733 111.3675 103.5268 103.5232 113.3361 113.3352 110.8752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 4 4 7 7 4 4 6 6 3 3 3 12 12 12 13 13 13 9 9 11 11 8 8 11 11 8 8 8 9 9 9 3 3 14 14 3 3 15 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 4 4 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 10 12 13 10 12 13 8 14 8 14 9 15 9 15 1 18 19 1 18 19 1 18 19 6 16 6 16 7 17 7 17 2 20 21 2 20 21 5 16 5 16 5 17 5 -89.0207 31.3668 150.5861 88.9478 -150.6647 -31.4454 177.9589 -2.5632 -0.056 179.4219 -177.9505 2.5713 0.0643 -179.414 -179.9406 -62.6462 62.7712 58.5025 175.7969 -58.7857 -58.3734 58.9211 -175.6616 0.0982 179.9757 179.9189 -0.2036 -0.09 -179.9762 -179.9106 0.2032 90.1115 -26.141 -153.6411 -90.0715 153.6759 26.1759 -0.0256 -179.9025 -179.5021 0.6209 0.0089 179.8945 179.4858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 179.00229999999993 AuxInfo=1/0/N:6,7,8,9,4,10,11,3,5,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:21ClClC3CC3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;;s3;s3;s5s6;s5s7;s1s4;s2s5;s4;s4;s6;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.818376 0.000000 4.116473 5.183858 0.000000 2.744381 6.613448 1.491226 0.000000 6.818760 2.694491 2.789706 4.280931 0.000000 4.940424 4.687195 1.394796 2.499779 2.416101 0.000000 4.925121 4.687258 1.394919 2.499901 2.415989 2.416054 0.000000 6.259737 3.487512 2.415934 3.781624 1.394834 1.394997 2.789739 0.000000 6.247555 3.487600 2.415969 3.781648 1.394756 2.789766 1.394908 2.415851 0.000000 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-0.71623 0.16367 0.10157 0.68142 -0.89041 0.87928 -0.04074 -2.20251 -0.22448 -0.23677 -0.29144 0.47053 -1.13330 0.00658 -0.20054 0.04259 -0.00317 0.13172 -0.16128 0.01394 0.05949 0.00735 -0.02033 -0.03886 -0.05486 0.00386 -0.04939 0.00257 -0.12376 0.09454 0.03932 0.02502 0.00447 -0.00319 -0.00838 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22407 0.97360 1.01218 1.08103 0.91961 1.78299 1.80315 1.80264 0.22867 0.22750 0.22753 0.67509 0.92649 0.91977 0.52832 0.96590 0.97085 0.74382 1.22406 0.97367 1.01232 1.08081 0.92176 1.80141 1.80308 1.78420 0.22782 0.22748 0.22868 0.90201 0.92580 0.68965 0.95366 0.96311 0.54423 1.17435 0.81397 0.75887 0.36121 0.91305 0.92972 0.76647 -0.16836 -0.24924 0.19852 1.17421 0.81416 0.72336 0.66797 0.87848 0.95207 0.87300 0.09667 0.22696 0.10961 1.17434 0.81401 0.75733 0.33330 0.89732 0.93105 0.78553 -0.21866 -0.21740 0.22200 1.17435 0.81400 0.75285 0.53489 0.93170 0.93798 0.76571 0.10063 0.15298 0.24633 1.17435 0.81400 0.75283 0.53496 0.93179 0.93771 0.76586 0.10132 0.15188 0.24646 1.17436 0.81400 0.75437 0.53171 0.93358 0.93850 0.75871 0.08666 0.14351 0.23242 1.17436 0.81400 0.75436 0.53169 0.93349 0.93858 0.75876 0.08584 0.14424 0.23241 1.17435 0.81415 0.73355 0.75523 0.73151 0.98461 0.92474 0.04922 0.31801 0.14819 1.17426 0.81408 0.72197 0.88197 0.91457 0.99058 0.77071 0.14664 0.33320 0.08386 0.51462 0.25157 0.51444 0.25191 0.52014 0.23436 0.52007 0.23433 0.51977 0.23662 0.51974 0.23666 0.51425 0.21047 0.51424 0.21148 0.51362 0.21495 0.51359 0.21500 1.0399 0.0555 -1.7632 2.0478 -95.1465 -72.3458 -82.7699 -0.0262 -5.5527 0.1824 -11.7258 11.0749 0.6508 -0.0262 -5.5527 0.1824 87.7482 1.2419 -38.6404 10.9974 1.3693 -53.1760 -0.1485 0.2237 -17.0352 0.0927 -4881.6586 -318.8285 -373.9984 -0.4348 -95.9902 -0.4535 1.6143 -40.4239 0.6478 -767.9545 -815.1559 -125.6023 1.4773 -19.8277 -0.4279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.00229999999993 AuxInfo=1/0/N:6,7,8,9,4,10,11,3,5,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:21ClClC3CC3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;;s3;s3;s5s6;s5s7;s1s4;s2s5;s4;s4;s6;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.961379 0.000000 4.203999 5.369563 0.000000 2.824230 6.812614 1.524170 0.000000 6.938584 2.838000 2.860199 4.383897 0.000000 5.035397 4.847380 1.419070 2.559173 2.457681 0.000000 5.034167 4.847155 1.419051 2.559251 2.457719 2.438326 0.000000 6.354529 3.641762 2.459975 3.857781 1.419002 1.409753 2.817515 0.000000 6.353487 3.641356 2.459917 3.857798 1.419004 2.817440 1.409745 2.440522 0.000000 1.895938 7.069786 2.506925 1.538413 5.090846 3.348151 3.347565 4.570868 4.570352 0.000000 8.404657 1.925640 4.358231 5.881883 1.498034 3.831169 3.831200 2.535256 2.535270 6.537137 0.000000 2.970142 7.402072 2.177296 1.104624 4.896262 2.717927 3.425262 4.107310 4.606420 2.164951 6.369726 0.000000 2.968944 7.402483 2.177398 1.104622 4.896496 3.425045 2.718533 4.606375 4.107817 2.164953 6.369978 1.781101 0.000000 4.886604 5.637112 2.178844 2.761264 3.447973 1.096809 3.433844 2.173355 3.914215 3.434032 4.707177 2.512295 3.747869 0.000000 4.884497 5.636738 2.178878 2.761497 3.447971 3.433874 1.096799 3.914277 2.173311 3.433168 4.707151 3.748441 2.513341 4.342491 0.000000 7.105744 3.686054 3.450613 4.732967 2.178429 2.175123 3.913970 1.096459 3.435050 5.378882 2.742942 4.810549 5.556757 2.500254 5.010734 0.000000 7.104131 3.685284 3.450563 4.733027 2.178390 3.913893 2.175113 3.435023 1.096456 5.378139 2.742900 5.556954 4.811246 5.010669 2.500197 4.342210 0.000000 2.431418 6.816662 2.808661 2.207433 5.072600 3.816087 3.186626 4.833797 4.353472 1.100144 6.450876 3.100481 2.529330 4.149109 3.060395 5.725367 4.992870 0.000000 2.431400 6.818287 2.809599 2.207385 5.074045 3.188317 3.816682 4.355348 4.834639 1.100167 6.452399 2.528410 3.100397 3.062086 4.149291 4.994965 5.725986 1.806491 0.000000 8.968832 2.430235 4.898303 6.400162 2.180915 4.103393 4.610023 2.712835 3.431900 7.129068 1.099050 6.725040 6.960819 4.802003 5.560599 2.502101 3.757856 7.180043 6.950118 0.000000 8.968384 2.430187 4.898280 6.400173 2.180910 4.609926 4.103459 3.431792 2.712964 7.128940 1.099059 6.960706 6.725333 5.560538 4.802017 3.757747 2.502283 6.948541 7.181464 1.810162 0.000000 2.2310297 0.2547698 0.2502400 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= 137 137 137 138 138 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 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= 4465 NPrTT= 21580 LenC2= 4018 LenP2D= 13393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 8.99D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1268.25053888791 -1268.30450397277 -0.053965084860 -1268.40932686737 -0.104822894598 -1268.41160979559 -0.002282928220 -1268.42066829909 -0.009058503499 -1268.42100400563 -0.000335706539 -1268.42102836620 -0.000024360574 -1268.42103035430 -0.000001988100 -1268.42112549910 -0.000095144799 -1268.42112579803 -0.000000298927 -1268.42112574992 0.000000048108 -1268.42112584432 -0.000000094406 -1268.42112584568 -0.000000001354 -1268.42112584603 -0.000000000356 -1268.42112584601 0.000000000023 -1268.42112584602 -0.000000000013 -1268.42112585 16 1.264767197784e+03 -4.402526437627e+03 1.165839277989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.09109962e-01 2.18293711e-02 -6.93703290e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.038758667 -0.000352948 -0.004243599 0.018031187 -0.000670239 0.043553508 -0.012526959 0.000134617 0.002843050 -0.013965543 -0.000053862 -0.009874768 0.014408446 0.000101121 -0.003551923 0.004052287 0.009758691 0.001739955 0.003823237 -0.009826162 0.001471407 -0.002168616 0.010748272 0.000142230 -0.002199803 -0.010828191 -0.000166386 0.035765514 0.000301744 0.004239581 -0.005533339 0.000548465 -0.038881092 -0.003989871 0.005393068 -0.000062212 -0.004064479 -0.005363364 -0.000079354 -0.004874136 0.004740547 -0.000880942 -0.004866851 -0.004629582 -0.001012618 0.005046499 0.004516299 0.000223329 0.005002801 -0.004501162 0.000089871 0.001660419 -0.004234220 0.001976630 0.001434918 0.004209124 0.002081868 0.001876485 0.004588060 0.000251760 0.001846472 -0.004580276 0.000139705 0.043553508 0.011341269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1268.43588398409 -1268.43589638038 -0.000012396292 -1268.43589623169 0.000000148696 -1268.43589654228 -0.000000310593 -1268.43589654707 -0.000000004791 -1268.43589654809 -0.000000001020 -1268.43589654824 -0.000000000146 -1268.43589654825 -0.000000000015 -1268.43589654826 -0.000000000006 -1268.43589655 9 1.263966211583e+03 -4.370644860687e+03 1.150407041908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -100.685524 -100.681530 -9.963668 -9.961937 -9.936397 -9.935562 -9.924918 -9.924897 -9.923099 -9.923082 -9.922834 -9.164208 -9.160003 -6.989852 -6.985834 -6.976415 -6.976230 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-0.62898 -0.08806 -0.02130 -0.75962 -0.53492 0.78031 -0.22472 -0.29427 2.35188 -0.30038 -0.16300 0.41341 -1.10853 0.13594 -0.13123 0.05233 0.07048 -0.00654 -0.19391 0.01794 -0.02059 0.05085 0.00342 -0.03914 -0.05610 0.00939 -0.04618 -0.00740 -0.11327 0.07669 0.04819 0.04088 0.00357 0.00214 -0.00834 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22404 0.97393 1.01236 1.08082 0.92856 1.78194 1.80292 1.80261 0.22937 0.22788 0.22787 0.65375 0.91927 0.91536 0.57148 0.98560 0.99277 0.74384 1.22403 0.97404 1.01259 1.08000 0.93312 1.80083 1.80284 1.78346 0.22832 0.22797 0.22950 0.88932 0.91740 0.67035 0.97462 0.98854 0.60620 1.17443 0.81400 0.75698 0.40857 0.89740 0.91818 0.75482 -0.15478 -0.24550 0.20514 1.17425 0.81419 0.72384 0.67727 0.86435 0.95236 0.86575 0.09845 0.24757 0.09204 1.17439 0.81407 0.75759 0.36377 0.88969 0.91979 0.77993 -0.21568 -0.23300 0.21775 1.17439 0.81404 0.75214 0.55393 0.92200 0.92920 0.76125 0.08800 0.14419 0.25003 1.17439 0.81404 0.75213 0.55393 0.92208 0.92896 0.76144 0.08849 0.14342 0.25025 1.17441 0.81404 0.75458 0.55179 0.92425 0.93088 0.75051 0.09055 0.13378 0.23372 1.17441 0.81404 0.75458 0.55181 0.92417 0.93089 0.75059 0.08995 0.13421 0.23378 1.17451 0.81410 0.73741 0.76497 0.67405 0.97903 0.91659 0.08503 0.29616 0.13670 1.17444 0.81406 0.72749 0.88307 0.90701 0.98518 0.70190 0.14463 0.31263 0.12095 0.51062 0.25280 0.51060 0.25276 0.51523 0.24583 0.51523 0.24580 0.51492 0.24692 0.51492 0.24691 0.51127 0.21400 0.51126 0.21407 0.51062 0.22080 0.51062 0.22080 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl C C C C C C C C C H H H H H H H H H H -0.074356 -0.086946 0.470738 -0.510067 0.531704 -0.389178 -0.389127 -0.358498 -0.358410 -0.578550 -0.771345 0.236582 0.236632 0.238947 0.238977 0.238166 0.238171 0.274735 0.274668 0.268575 0.268581 0.00000 3.97416986e-01 1.28537927e-02 -9.15016348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0101 0.0327 -2.3257 2.5358 -98.7732 -72.0787 -84.1165 0.1135 -5.8506 0.1695 -13.7837 12.9108 0.8730 0.1135 -5.8506 0.1695 94.1274 0.3616 -46.3685 11.2026 0.6687 -67.4654 -2.1833 -0.0779 -20.0838 0.2310 -5109.7412 -322.9685 -437.4391 5.1904 -99.3027 3.6171 1.2513 -43.3571 0.4548 -787.8391 -865.3662 -136.6458 1.0798 -20.5423 0.9924 0 -1268.4358965 4.043E-9 7.518E-5 -10.2478745,9.5988443,0.6490302,0.0843681,-4.3497413,0.1260508 C01 [X(C9H10Cl2)] 0.397417 0.0128538 -0.9150163 @ 0.000246976 -0.000000242 -0.000007745 0.000067791 -0.000002814 0.000171315 -0.000082784 0.000014546 -0.000052560 0.000047970 -0.000005387 0.000070888 0.000042962 -0.000000993 -0.000009004 0.000021409 0.000006605 0.000002689 0.000025802 -0.000014107 0.000006223 -0.000003217 0.000035509 -0.000003160 -0.000000381 -0.000036350 -0.000004568 -0.000441046 0.000014538 -0.000062305 -0.000028859 0.000001320 -0.000147293 -0.000011306 0.000031317 -0.000022316 -0.000005922 -0.000034426 -0.000028959 -0.000014122 0.000022057 0.000001712 -0.000012758 -0.000021251 -0.000001330 0.000012536 0.000015000 0.000006836 0.000014164 -0.000015732 0.000003133 0.000061481 -0.000010023 0.000028965 0.000064334 0.000000904 0.000039386 -0.000002165 0.000015093 0.000003990 -0.000002865 -0.000015565 0.000004102 179.00229999999993 AuxInfo=1/0/N:6,7,8,9,4,10,11,3,5,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:21ClClC3CC3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;;s3;s3;s5s6;s5s7;s1s4;s2s5;s4;s4;s6;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000104502 EM64L-G09RevD.01 5-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 179.00229999999993 0 1 AuxInfo=1/0/N:6,7,8,9,4,10,11,3,5,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:21ClClC3CC3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;;s3;s3;s5s6;s5s7;s1s4;s2s5;s4;s4;s6;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26027.inp" -scrdir="/scratch/" chk=000104502-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 000104502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000499 0.000083 0.005009 0.001490 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.647867e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 687.8357108928 146 328 146 49 49 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 0 179.00229999999993 AuxInfo=1/0/N:6,7,8,9,4,10,11,3,5,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:21ClClC3CC3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;;s3;s3;s5s6;s5s7;s1s4;s2s5;s4;s4;s6;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.961378 0.000000 4.203998 5.369562 0.000000 2.824230 6.812615 1.524170 0.000000 6.938584 2.838000 2.860199 4.383898 0.000000 5.035397 4.847379 1.419070 2.559173 2.457681 0.000000 5.034167 4.847155 1.419051 2.559251 2.457720 2.438326 0.000000 6.354528 3.641762 2.459974 3.857781 1.419003 1.409752 2.817515 0.000000 6.353486 3.641356 2.459916 3.857797 1.419004 2.817440 1.409744 2.440522 0.000000 1.895938 7.069786 2.506925 1.538414 5.090847 3.348151 3.347565 4.570868 4.570352 0.000000 8.404656 1.925640 4.358231 5.881883 1.498033 3.831169 3.831200 2.535257 2.535270 6.537137 0.000000 2.970142 7.402071 2.177297 1.104624 4.896262 2.717927 3.425262 4.107310 4.606419 2.164950 6.369726 0.000000 2.968944 7.402484 2.177399 1.104622 4.896497 3.425046 2.718533 4.606375 4.107817 2.164953 6.369978 1.781101 0.000000 4.886603 5.637112 2.178844 2.761264 3.447974 1.096810 3.433845 2.173355 3.914215 3.434031 4.707178 2.512294 3.747869 0.000000 4.884497 5.636738 2.178878 2.761496 3.447972 3.433874 1.096799 3.914277 2.173311 3.433168 4.707151 3.748441 2.513340 4.342491 0.000000 7.105744 3.686054 3.450613 4.732967 2.178429 2.175123 3.913970 1.096459 3.435050 5.378882 2.742942 4.810549 5.556758 2.500255 5.010734 0.000000 7.104131 3.685284 3.450563 4.733027 2.178390 3.913894 2.175113 3.435024 1.096457 5.378140 2.742900 5.556955 4.811247 5.010670 2.500197 4.342210 0.000000 2.431418 6.816662 2.808661 2.207433 5.072600 3.816087 3.186626 4.833797 4.353472 1.100144 6.450876 3.100480 2.529330 4.149109 3.060395 5.725367 4.992871 0.000000 2.431400 6.818287 2.809599 2.207385 5.074046 3.188318 3.816683 4.355348 4.834639 1.100168 6.452400 2.528410 3.100398 3.062085 4.149291 4.994965 5.725987 1.806491 0.000000 8.968832 2.430235 4.898303 6.400162 2.180915 4.103393 4.610024 2.712836 3.431901 7.129068 1.099051 6.725040 6.960820 4.802004 5.560599 2.502101 3.757857 7.180043 6.950118 0.000000 8.968384 2.430187 4.898280 6.400173 2.180910 4.609926 4.103459 3.431793 2.712965 7.128941 1.099059 6.960706 6.725334 5.560538 4.802018 3.757746 2.502284 6.948542 7.181465 1.810163 0.000000 C9H10Cl2 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 0 179.00229999999993 AuxInfo=1/0/N:6,7,8,9,4,10,11,3,5,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:21ClClC3CC3C3C3C3C3CCHHHHHHHHHH/rB:;;s3;;s3;s3;s5s6;s5s7;s1s4;s2s5;s4;s4;s6;s7;s8;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2310296 0.2547698 0.2502400 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= 4465 NPrTT= 21580 LenC2= 4018 LenP2D= 13393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 8.99D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1268.28251016280 -1268.32313949790 -0.040629335102 -1268.41965181050 -0.096512312606 -1268.42504196830 -0.005390157800 -1268.43525206378 -0.010210095481 -1268.43583919301 -0.000587129229 -1268.43588446709 -0.000045274082 -1268.43588999830 -0.000005531208 -1268.43589015669 -0.000000158389 -1268.43589037410 -0.000000217405 -1268.43589032813 0.000000045968 -1268.43589046550 -0.000000137370 -1268.43589046967 -0.000000004169 -1268.43589047017 -0.000000000499 -1268.43589047022 -0.000000000049 -1268.43589047021 0.000000000009 -1268.43589047 16 1.263966271904e+03 -4.370645041227e+03 1.150407167961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177104. 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= 10731 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= 7.20D-15 1.52D-09 XBig12= 3.22D+02 1.29D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.20D-15 1.52D-09 XBig12= 6.29D+01 2.37D+00. 63 vectors produced by pass 2 Test12= 7.20D-15 1.52D-09 XBig12= 2.30D-01 6.50D-02. 63 vectors produced by pass 3 Test12= 7.20D-15 1.52D-09 XBig12= 1.34D-04 1.64D-03. 44 vectors produced by pass 4 Test12= 7.20D-15 1.52D-09 XBig12= 4.15D-08 2.93D-05. 6 vectors produced by pass 5 Test12= 7.20D-15 1.52D-09 XBig12= 2.68D-12 1.52D-07. 1 vectors produced by pass 6 Test12= 7.20D-15 1.52D-09 XBig12= 1.00D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 303 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.506 8.238 76.159 -0.041 0.102 96.539 294.416 23.629 124.419 -0.118 0.331 194.115 (Enter /mnt/data/applications/G09/g09/l716.exe) PT666.400S Sat Aug 5 02:24:23 2017 -100.68553 -100.68152 -9.96366 -9.96194 -9.93640 -9.93556 -9.92492 -9.92490 -9.92310 -9.92308 -9.92283 -9.16421 -9.15999 -6.98986 -6.98583 -6.97642 -6.97623 -6.97215 -6.97208 -0.80535 -0.77669 -0.75983 -0.71908 -0.69363 -0.67020 -0.61433 -0.56916 -0.56854 -0.53325 -0.46652 -0.45408 -0.42775 -0.42178 -0.39564 -0.39185 -0.38860 -0.38104 -0.37455 -0.35381 -0.33610 -0.32580 -0.31836 -0.31250 -0.25612 -0.25232 -0.25133 -0.25030 -0.24288 -0.23251 -0.08077 -0.05609 -0.02766 -0.00440 0.07041 0.07789 0.08464 0.09378 0.10764 0.12760 0.13300 0.13834 0.14205 0.14586 0.15207 0.17575 0.18060 0.18340 0.20481 0.22025 0.24132 0.24616 0.26207 0.26556 0.26821 0.28272 0.31460 0.31569 0.31934 0.33285 0.35001 0.36215 0.36534 0.37594 0.37615 0.38187 0.39730 0.41394 0.42700 0.43172 0.43699 0.47804 0.49249 0.50808 0.53431 0.54277 0.60782 0.61765 0.63894 0.63899 0.65962 0.68431 0.71388 0.71645 0.72217 0.73481 0.75193 0.75796 0.84794 0.87023 0.88651 0.92187 0.93935 0.96064 0.98484 1.01101 1.02495 1.05642 1.06774 1.08306 1.09078 1.12519 1.14227 1.16464 1.23529 1.33414 1.35151 1.45688 5.90559 5.90644 5.90935 5.91045 5.92402 5.92771 8.64091 8.67173 22.29148 22.48237 22.52995 22.55491 22.58260 22.63236 22.64674 22.68802 22.76654 217.51142 217.54756 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 Cl Cl C C C C C C C C C H H H H H H H H H H -0.074359 -0.086966 0.470781 -0.510059 0.531725 -0.389209 -0.389144 -0.358501 -0.358421 -0.578552 -0.771330 0.236575 0.236628 0.238954 0.238985 0.238169 0.238172 0.274736 0.274670 0.268570 0.268576 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl C C C C C C C C C -0.074359 -0.086966 0.470781 -0.036856 0.531725 -0.150255 -0.150159 -0.120331 -0.120249 -0.029146 -0.234184 0.00000 3.70081314e-01 -9.26435847e-01 3.13172247e-03 1.79505913e+02 8.23761304e+00 7.61594527e+01 -4.09018504e-02 1.01600963e-01 9.65389921e+01 -15.9034 -8.3265 -4.6858 -0.0027 0.0005 0.0019 27.9005 40.0982 41.7475 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 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 27.6820 40.0924 41.7215 76.2217 117.0424 196.6020 235.5369 278.1005 370.1089 374.0409 402.3368 472.0003 539.9893 614.2143 636.3018 664.5769 726.9253 781.1972 786.2566 824.3277 849.1911 858.0305 901.2449 962.3640 975.9514 979.6215 1012.9820 1041.9286 1090.2627 1119.2390 1141.1478 1191.5430 1213.0154 1233.1413 1246.0916 1249.5230 1265.6101 1319.1058 1319.6319 1386.3616 1412.6784 1455.3391 1462.1316 1479.4457 1506.9358 1583.3194 1621.3849 3013.3621 3057.8900 3066.6078 3072.7629 3120.0544 3121.5466 3141.1149 3143.5709 3147.4004 3147.9526 3.1297 13.0046 4.4109 2.8698 7.6036 8.5917 6.7160 2.3254 2.3762 6.5577 2.8190 4.0032 5.1098 4.5318 6.6365 4.7170 3.7082 1.1349 3.9975 3.2943 1.2493 2.0833 1.5244 1.3736 1.3990 1.4265 2.9443 4.5113 1.2454 1.0694 1.1303 1.1174 2.5750 2.6142 1.2478 1.2197 1.2258 1.3656 1.2482 6.4214 2.7342 1.0874 1.1245 1.1034 2.6654 6.6540 6.4072 1.0599 1.0563 1.0575 1.1037 1.0875 1.0877 1.0981 1.1109 1.0978 1.1109 0.0014 0.0123 0.0045 0.0098 0.0614 0.1957 0.2195 0.1060 0.1918 0.5406 0.2689 0.5255 0.8779 1.0073 1.5831 1.2275 1.1545 0.4081 1.4560 1.3189 0.5308 0.9036 0.7295 0.7495 0.7851 0.8065 1.7801 2.8855 0.8722 0.7893 0.8672 0.9347 2.2324 2.3422 1.1415 1.1220 1.1569 1.4000 1.2807 7.2716 3.2149 1.3570 1.4164 1.4229 3.5662 9.8282 9.9240 5.6702 5.8192 5.8595 6.1398 6.2376 6.2448 6.3835 6.4678 6.4071 6.4861 0.1450 0.8226 2.2018 1.8379 2.1595 0.5140 11.3539 1.5911 0.0157 13.5604 0.0036 6.6733 4.8450 92.4635 0.0040 89.9066 15.9670 2.9524 1.6594 11.7966 0.0103 32.1560 0.1315 0.2788 0.3206 0.7272 2.6296 13.8413 3.0596 2.0146 6.4189 2.7969 0.5036 20.4400 35.0090 9.5680 0.6709 21.6215 0.0223 0.0144 7.7631 2.3800 6.2808 10.6628 6.9871 0.2157 11.9293 14.5453 18.3240 23.7825 6.7318 0.6917 19.2045 14.7207 22.7035 0.3903 11.2057 17 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 0.05 0.08 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