Gaussian 09 GINC-KIMIK2070 CBGUSER 000222371 EM64L-G09RevD.01 30-Nov-2017 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 203.55819999999994 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,5,7,9,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:25ClOOO1CCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2;s3s5;;s2s4s7;s1s7;s7;s9;s10;s11s12;s3;s5;s5;s6;s6;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20452.inp" -scrdir="/scratch/" chk=000222371.chk nprocshared=4 mem=3GB #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 000222371 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R25 1 2 2 3 3 4 5 5 5 6 6 7 7 7 9 10 10 11 11 12 12 13 14 14 14 9 5 8 6 14 8 6 15 16 17 18 8 9 10 11 12 19 13 20 13 21 22 23 24 25 1.7149 1.4562 1.3858 1.4482 1.4387 1.207 1.5291 1.1029 1.1087 1.1036 1.1048 1.4813 1.4035 1.4062 1.3984 1.3952 1.095 1.397 1.0906 1.4006 1.0897 1.0913 1.0975 1.094 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 2 2 2 6 6 15 3 3 3 5 5 17 8 8 9 2 2 4 1 1 7 7 7 12 9 9 13 10 10 13 11 11 12 3 3 3 23 23 24 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 14 6 15 16 15 16 16 5 17 18 17 18 18 9 10 10 4 7 7 7 11 11 12 19 19 13 20 20 13 21 21 12 22 22 23 24 25 24 25 25 117.3292 113.3553 109.4684 109.3647 101.968 112.937 111.6639 110.8602 102.8114 110.2296 109.3553 112.6372 111.6984 109.8815 120.6343 120.5755 118.7886 121.0705 109.2197 129.7094 120.0052 118.7022 121.2915 120.2854 119.1285 120.5858 119.1326 120.2224 120.645 120.1338 119.9051 119.9611 120.3672 119.7022 119.9305 102.4421 110.6962 110.6537 110.7035 110.7192 111.3076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 14 14 14 6 6 6 2 2 2 15 15 15 16 16 16 9 9 10 10 8 8 10 10 8 8 9 9 1 1 7 7 7 7 19 19 9 9 20 20 10 10 21 21 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 8 8 6 6 6 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 15 16 4 7 5 17 18 23 24 25 3 17 18 3 17 18 3 17 18 2 4 2 4 1 11 1 11 12 19 12 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 -77.4042 46.8164 164.2248 1.3631 -178.422 -174.0552 -53.7589 67.1447 -179.9646 61.9774 -61.9077 -141.756 99.6211 -24.6078 96.1389 -22.484 -146.7129 -29.6035 -148.2264 87.5447 -161.8435 18.3957 18.6251 -161.1357 1.116 -179.2665 -179.3444 0.2732 179.2098 -0.9731 -0.3301 179.487 179.5963 -0.4672 -0.0261 179.9104 0.143 -179.9047 -179.6714 0.2809 -0.1678 179.8725 179.8961 -0.0637 0.11 -179.9303 -179.8422 0.1174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 150 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= 6105 NPrTT= 30707 LenC2= 5425 LenP2D= 17813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.21D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00139 0.00385 0.00709 0.01167 0.01720 0.01951 0.02009 0.02079 0.02088 0.02104 0.02112 0.02120 0.02124 0.02165 0.05174 0.05577 0.05720 0.05912 0.06068 0.10001 0.10514 0.10899 0.11628 0.13111 0.13768 0.15929 0.15971 0.15994 0.16001 0.16014 0.16065 0.16282 0.18157 0.21633 0.22047 0.22812 0.23060 0.24690 0.24843 0.25378 0.25972 0.27746 0.28334 0.30795 0.32877 0.33170 0.33324 0.33399 0.33982 0.34117 0.34290 0.34375 0.34665 0.34721 0.34849 0.35089 0.37147 0.38334 0.39069 0.40539 0.42203 0.43257 0.45673 0.45848 0.46787 0.50193 0.53524 0.95082 RFO step: Lambda=-3.82074172D-09. 1 2 0.00036451 0.00000013 0.00000008 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 3.43405 2.81005 2.66184 2.76674 2.76235 2.36467 2.89735 2.08393 2.07983 2.09762 2.10182 2.82881 2.68799 2.69460 2.66639 2.65824 2.06433 2.66576 2.06677 2.67237 2.06835 2.06945 2.08083 2.09861 2.09947 2.02585 1.95931 1.92553 1.91627 1.82916 1.93185 1.92580 1.93282 1.83592 1.93770 1.93320 1.93054 1.92266 1.90338 2.15359 2.07987 2.04963 2.13406 1.92924 2.21979 2.14531 2.01932 2.11841 2.12285 2.05338 2.10695 2.09331 2.08252 2.10735 2.08948 2.09328 2.10042 2.09265 2.08564 2.10489 1.85430 1.94484 1.94505 1.90978 1.90986 1.89932 -1.48297 0.65078 2.72730 0.03220 -3.09636 -3.09957 -1.01078 1.10660 3.13755 1.05873 -1.06661 -2.95424 1.23541 -0.87019 1.20440 -0.88914 -2.99473 -0.94128 -3.03482 1.14277 -2.93230 0.22312 0.22400 -2.90376 0.03866 -3.12194 -3.11741 0.00518 3.11841 -0.01999 -0.00934 3.13545 3.12641 -0.01394 0.00252 -3.13784 0.00574 -3.13553 -3.13915 0.00277 -0.00635 3.13713 3.13399 -0.00571 0.00229 -3.14122 -3.13963 0.00005 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00006 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00005 0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00006 0.00004 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00023 -0.00023 -0.00020 0.00003 0.00008 0.00070 0.00076 0.00072 -0.00028 -0.00028 -0.00028 0.00021 0.00019 0.00020 0.00022 0.00020 0.00020 0.00024 0.00021 0.00022 0.00008 0.00013 0.00009 0.00013 0.00010 0.00001 0.00009 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00007 -0.00006 0.00002 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00007 0.00001 -0.00003 0.00005 0.00002 0.00001 0.00006 0.00001 0.00005 -0.00007 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00041 -0.00039 -0.00038 -0.00001 -0.00004 0.00011 0.00006 0.00009 -0.00010 -0.00011 -0.00010 -0.00004 -0.00004 0.00003 -0.00003 -0.00004 0.00004 -0.00010 -0.00010 -0.00003 -0.00018 -0.00021 -0.00018 -0.00022 -0.00006 0.00000 -0.00005 0.00001 0.00001 0.00004 0.00000 0.00003 0.00004 0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00005 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 -0.00010 0.00001 0.00002 0.00007 -0.00002 0.00001 0.00005 0.00001 0.00004 -0.00002 -0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00006 0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00064 -0.00062 -0.00059 0.00002 0.00003 0.00082 0.00083 0.00081 -0.00039 -0.00040 -0.00038 0.00018 0.00015 0.00023 0.00019 0.00016 0.00024 0.00014 0.00011 0.00019 -0.00009 -0.00008 -0.00009 -0.00008 0.00004 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 3.43402 2.81001 2.66189 2.76673 2.76235 2.36468 2.89735 2.08392 2.07983 2.09763 2.10182 2.82878 2.68801 2.69461 2.66637 2.65824 2.06433 2.66576 2.06677 2.67236 2.06835 2.06945 2.08082 2.09861 2.09947 2.02579 1.95933 1.92543 1.91628 1.82918 1.93192 1.92579 1.93283 1.83597 1.93770 1.93324 1.93052 1.92262 1.90335 2.15360 2.07988 2.04962 2.13400 1.92926 2.21984 2.14532 2.01932 2.11841 2.12286 2.05337 2.10695 2.09331 2.08253 2.10734 2.08948 2.09328 2.10043 2.09265 2.08562 2.10491 1.85431 1.94483 1.94505 1.90979 1.90987 1.89931 -1.48361 0.65016 2.72671 0.03222 -3.09633 -3.09875 -1.00996 1.10741 3.13716 1.05833 -1.06699 -2.95407 1.23556 -0.86996 1.20458 -0.88898 -2.99449 -0.94115 -3.03471 1.14296 -2.93239 0.22304 0.22391 -2.90384 0.03870 -3.12193 -3.11737 0.00519 3.11840 -0.01998 -0.00936 3.13545 3.12638 -0.01398 0.00252 -3.13784 0.00575 -3.13553 -3.13916 0.00275 -0.00635 3.13712 3.13399 -0.00572 0.00228 -3.14121 -3.13962 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001409 0.000365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059749e-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 R25 1 2 2 3 3 4 5 5 5 6 6 7 7 7 9 10 10 11 11 12 12 13 14 14 14 9 5 8 6 14 8 6 15 16 17 18 8 9 10 11 12 19 13 20 13 21 22 23 24 25 1.8172 1.487 1.4086 1.4641 1.4618 1.2513 1.5332 1.1028 1.1006 1.11 1.1122 1.4969 1.4224 1.4259 1.411 1.4067 1.0924 1.4107 1.0937 1.4142 1.0945 1.0951 1.1011 1.1105 1.111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 2 2 2 6 6 15 3 3 3 5 5 17 8 8 9 2 2 4 1 1 7 7 7 12 9 9 13 10 10 13 11 11 12 3 3 3 23 23 24 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 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0.0|-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 8 8 8 5 5 14 14 14 6 6 6 2 2 2 15 15 15 16 16 16 9 9 10 10 8 8 10 10 8 8 9 9 1 1 7 7 7 7 19 19 9 9 20 20 10 10 21 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 8 8 6 6 6 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 15 16 4 7 5 17 18 23 24 25 3 17 18 3 17 18 3 17 18 2 4 2 4 1 11 1 11 12 19 12 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 -84.9677 37.2869 156.2627 1.8448 -177.4085 -177.5921 -57.9135 63.4035 179.7681 60.6609 -61.1121 -169.2657 70.7837 -49.858 69.0069 -50.9437 -171.5854 -53.9315 -173.8821 65.4762 -168.0085 12.7838 12.8345 -166.3731 2.215 -178.8737 -178.6145 0.2969 178.6716 -1.1452 -0.5353 179.6478 179.1303 -0.799 0.1445 -179.7848 0.3288 -179.6528 -179.8599 0.1585 -0.3639 179.7445 179.5644 -0.3272 0.1311 -179.9785 -179.8873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.55819999999994 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2.855589 4.351670 2.442853 2.439449 1.410658 1.414158 0.000000 7.901852 4.894618 1.461772 5.381057 3.724744 2.429366 6.888100 5.575672 7.868281 7.441034 9.139208 8.770922 9.543672 0.000000 5.427752 2.130244 2.708471 2.455123 1.102766 2.182062 4.019185 2.595501 5.121189 4.640238 6.417147 6.035405 6.803865 4.052836 0.000000 6.511030 2.063696 2.575211 3.758776 1.100596 2.176040 4.421280 3.301083 5.764909 4.514791 6.879427 5.864230 6.922521 3.977388 1.813038 0.000000 5.220885 2.833040 2.131123 2.803026 2.186575 1.110013 4.373327 3.063000 5.227154 5.185176 6.540597 6.505680 7.093039 2.692903 2.479015 3.097844 0.000000 6.170266 2.660267 2.129620 3.889574 2.182484 1.112234 4.565574 3.536403 5.670004 4.893684 6.793555 6.157087 7.004866 2.733210 3.098980 2.558612 1.809793 0.000000 5.011097 2.280038 5.816617 3.921052 3.647347 4.604643 2.161555 2.684087 3.416469 1.092398 3.906973 2.177621 3.435602 6.961315 4.244909 3.752180 4.979083 4.410044 0.000000 2.818840 5.829303 9.103114 5.138018 7.159792 7.688756 3.452674 4.736008 2.167579 3.908298 1.093686 3.441659 2.182526 9.925744 7.277874 7.872438 7.284327 7.675722 5.000482 0.000000 5.728219 4.712850 8.269045 5.846095 6.139480 6.989284 3.459848 4.691500 3.914286 2.171042 3.439259 1.094525 2.182150 9.324328 6.677903 6.248198 7.236369 6.660396 2.510943 4.351391 0.000000 4.910750 6.059363 9.648799 6.301125 7.538190 8.244063 3.950650 5.446741 3.431965 3.436200 2.170380 2.185368 1.095108 10.591895 7.886371 7.949144 8.161411 8.016896 4.348987 2.508997 2.524601 0.000000 8.866518 5.742335 2.061487 6.239693 4.441990 3.349820 7.836582 6.479064 8.851641 8.357545 10.140046 9.707889 10.526900 1.101126 4.649442 4.526538 3.682773 3.710652 7.813169 10.939284 10.226423 11.581981 0.000000 7.483743 5.145484 2.134562 5.162818 4.084506 2.720083 6.877044 5.556951 7.692722 7.614719 8.997925 8.929632 9.554626 1.110537 4.256207 4.586538 2.508203 3.141127 7.284180 9.691528 9.587005 10.607153 1.805281 0.000000 8.182474 5.081604 2.135065 5.843364 4.114340 2.724018 7.023617 5.854480 8.017035 7.447723 9.200897 8.706307 9.511708 1.110992 4.680108 4.282631 3.080923 2.556442 6.940947 10.003023 9.190345 10.518496 1.805705 1.806585 0.000000 1.1290570 0.2711349 0.2299963 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= 163 163 163 163 163 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 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= 6105 NPrTT= 30707 LenC2= 5377 LenP2D= 17595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.93D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 162 163 163 163 163 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1072.23781720834 -1072.22440875394 0.013408454402 -1072.40327799946 -0.178869245519 -1072.42582497056 -0.022546971104 -1072.49258352534 -0.066758554779 -1072.49666038188 -0.004076856540 -1072.49706476729 -0.000404385412 -1072.49714171953 -0.000076952235 -1072.49714745488 -0.000005735352 -1072.49713856113 0.000008893751 -1072.49713867152 -0.000000110391 -1072.49713865519 0.000000016326 -1072.49713874351 -0.000000088313 -1072.49713875321 -0.000000009702 -1072.49713875368 -0.000000000475 -1072.49713875372 -0.000000000036 -1072.49713875372 0.000000000000 -1072.49713875 17 1.069173225351e+03 -4.443228659715e+03 1.342417458644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.06575154e-01 -8.89447580e-01 -1.30707529e-01 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 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002881734 0.038633897 -0.032621623 -0.010324220 -0.018081439 0.008096998 0.000816043 -0.001777463 0.010806634 0.019599460 0.065657185 -0.018115545 -0.002536819 -0.002321902 0.004050910 0.007890407 -0.000117463 0.008377446 0.003633262 0.002884724 0.000710463 -0.012121145 -0.052828664 0.018842802 -0.008209451 -0.019450416 0.014785953 0.005648124 -0.007083738 0.007751888 -0.006363476 0.001316206 -0.004191871 -0.001824111 -0.008758609 0.006567375 -0.010352463 -0.004421542 -0.001079948 0.005921770 -0.004753488 0.011868723 0.002627575 0.000839636 -0.000519569 0.005647404 0.005257116 -0.005910289 -0.003275533 0.003447890 -0.002003141 -0.005945591 -0.001108309 -0.001961867 -0.000525493 0.001623976 -0.001635282 -0.000790988 0.001503807 -0.001810466 -0.000852217 -0.002677967 0.002000052 -0.002647549 -0.000737048 -0.000568467 0.007015210 -0.000378480 -0.006125960 0.003827580 0.007962538 -0.006870616 0.000260487 -0.004630448 -0.010444598 0.065657185 0.013437783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.51343259017 -1072.51348418366 -0.000051593494 -1072.51348418248 0.000000001181 -1072.51348437618 -0.000000193693 -1072.51348450169 -0.000000125515 -1072.51348452689 -0.000000025199 -1072.51348452736 -0.000000000470 -1072.51348452738 -0.000000000018 -1072.51348452740 -0.000000000017 -1072.51348453 9 1.068299881824e+03 -4.398123447067e+03 1.320380327872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706178 -18.810236 -18.767028 -18.765477 -10.037842 -9.984953 -9.956058 -9.949844 -9.947450 -9.938571 -9.934677 -9.932474 -9.930806 -9.927545 -9.185163 -7.011263 -6.997490 -6.996155 -1.011821 -0.938387 -0.932612 -0.822166 -0.770273 -0.725487 -0.694426 -0.681619 -0.628462 -0.591439 -0.570537 -0.554037 -0.516540 -0.487656 -0.452493 -0.443986 -0.433378 -0.426610 -0.414053 -0.411949 -0.400382 -0.392523 -0.390515 -0.380569 -0.359243 -0.349387 -0.340933 -0.333595 -0.331538 -0.301082 -0.297930 -0.275129 -0.273117 -0.258803 -0.251371 -0.232718 -0.227020 -0.207988 -0.096969 -0.059437 -0.020317 -0.010169 0.020238 0.082795 0.087293 0.090399 0.104957 0.110893 0.118716 0.122394 0.129319 0.144135 0.150910 0.154639 0.166676 0.173689 0.174369 0.184042 0.195678 0.213772 0.218992 0.233304 0.238186 0.241899 0.243869 0.253377 0.257991 0.274220 0.290489 0.299506 0.309525 0.319138 0.320614 0.335685 0.338306 0.341824 0.352375 0.357013 0.365084 0.377316 0.379822 0.384757 0.395554 0.397477 0.408702 0.430951 0.444659 0.457310 0.472310 0.500270 0.504217 0.523531 0.536611 0.586595 0.593408 0.606124 0.664276 0.669230 0.694941 0.706913 0.726809 0.734728 0.754332 0.764269 0.797604 0.825932 0.836018 0.858868 0.869670 0.887219 0.907307 0.926644 0.944188 0.950005 0.967431 0.977024 1.008499 1.027328 1.045598 1.054873 1.070738 1.107142 1.116220 1.148793 1.169693 1.202520 1.211225 1.229251 1.273747 1.311828 1.453376 1.663498 1.705327 1.754941 5.876757 5.908222 5.933162 8.840515 22.245059 22.472479 22.481052 22.520227 22.546214 22.564998 22.590970 22.644479 22.660482 22.752182 41.509377 41.514332 41.550159 217.746699 137.016822 29.115931 29.118650 29.116683 15.956380 15.955952 15.958162 15.953802 15.958889 15.958992 15.955937 15.954673 15.954338 15.955561 21.398157 20.478682 20.497175 20.498466 2.477739 2.603591 2.701867 1.830098 2.311757 1.630585 1.667290 2.032294 1.715860 1.665984 1.574104 1.614625 1.598002 1.408021 1.366297 1.525842 1.514941 1.389080 1.581305 1.375632 1.852663 1.860479 1.296779 1.256600 1.273528 1.474873 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0.06042 -0.15331 -0.19163 0.44535 0.01342 0.34615 -0.22457 0.25236 0.51026 0.31217 -0.77982 -0.93102 -0.29013 0.11154 0.59758 -0.93920 0.24079 0.14255 -0.07588 -1.01184 0.24581 -0.99590 -0.20306 -0.95885 1.05644 -0.29137 0.10070 -0.23247 -0.12295 -0.14753 0.15253 0.02734 -0.06463 0.03403 0.20772 -0.06783 -0.05686 -0.00175 -0.00129 0.00473 0.00458 0.00265 -0.06554 -0.00366 -0.16541 0.02693 -0.02076 0.06042 0.00008 0.00231 0.00104 0.01546 0.02575 0.00256 0.00089 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22400 0.97491 1.00968 1.09558 0.91967 1.80351 1.78786 1.79588 0.22693 0.22858 0.22805 0.93653 0.73256 0.83380 0.94116 0.68330 0.83712 1.13239 0.85930 0.94789 0.90418 1.01095 1.18424 1.22034 0.23053 0.37559 0.42979 1.13239 0.85940 0.94554 0.90650 0.94244 1.35601 1.11075 0.17054 0.48059 0.37396 1.13255 0.85911 0.97800 0.85956 1.26450 1.06020 1.04667 0.40060 0.24694 0.37166 1.17443 0.81410 0.75154 0.62094 0.67678 0.98233 0.92224 0.03819 0.18838 0.12978 1.17442 0.81422 0.74827 0.60103 0.72062 0.96190 0.90449 0.00387 0.21076 0.11783 1.17432 0.81389 0.75024 0.46620 0.87974 0.88476 0.84957 -0.06838 -0.09367 0.02462 1.17460 0.81386 0.80191 0.23826 0.88213 0.81911 0.74964 0.07037 0.09165 0.16274 1.17451 0.81382 0.74406 0.73329 0.93430 0.77790 0.81289 0.09977 0.05341 0.13578 1.17441 0.81398 0.75726 0.56621 0.93427 0.85412 0.81285 0.07552 0.11823 0.20985 1.17439 0.81409 0.75554 0.50996 0.89974 0.87713 0.83841 0.04470 0.09910 0.20216 1.17440 0.81416 0.75491 0.52058 0.90155 0.88761 0.82303 -0.00914 0.18024 0.17967 1.17444 0.81414 0.76070 0.52308 0.93230 0.86013 0.80264 0.14406 0.06889 0.13030 1.17437 0.81436 0.74878 0.66073 0.84908 0.95309 0.82610 0.14624 0.19279 0.13022 0.50877 0.24505 0.51318 0.24744 0.51268 0.25721 0.51261 0.28847 0.51036 0.20764 0.51084 0.22784 0.51446 0.24696 0.51430 0.24575 0.51379 0.25073 0.51220 0.27982 0.51242 0.28464 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 Cl O O O C C C C C C C C C C H H H H H H H H H H H -0.002980 -0.295203 -0.278116 -0.219791 -0.298721 -0.257412 0.318715 0.195733 -0.279727 -0.316710 -0.215215 -0.226994 -0.210677 -0.495769 0.246185 0.239378 0.230115 0.198920 0.282005 0.261323 0.238579 0.239951 0.235487 0.207979 0.202943 0.00000 -3.91228772e-01 -1.33856748e+00 -1.09862762e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9944 -3.4023 -0.2792 3.5556 -70.0547 -91.7433 -87.7030 2.1535 -6.1714 -0.3293 13.1123 -8.5763 -4.5360 2.1535 -6.1714 -0.3293 -15.4473 -40.2808 68.7066 -9.1704 -32.7425 -28.9696 6.8230 -8.7427 30.1041 7.6814 -4044.1488 -776.1456 -543.6814 74.3917 -275.8010 50.4760 170.9819 -117.5004 181.7761 -889.1655 -860.0699 -208.6712 52.9559 -61.5424 10.2463 0 -1072.5134845 6.127E-9 5.922E-6 9.7486726,-6.3762616,-3.3724109,1.6011106,-4.58827,-0.2447908 C01 [X(C10H11Cl1O3)] -0.3912288 -1.3385675 -0.1098628 @ -0.000002843 -0.000003436 -0.000007929 0.000016727 -0.000009077 -0.000004660 -0.000004587 -0.000008071 -0.000008173 0.000006663 -0.000006467 0.000002343 -0.000003591 0.000015327 0.000001900 0.000011099 0.000000598 0.000004416 0.000011796 0.000003631 0.000000686 -0.000016741 0.000011791 -0.000006515 -0.000012846 -0.000011698 0.000004840 -0.000002650 -0.000004343 0.000002841 0.000006019 0.000001808 -0.000003140 -0.000001253 0.000002112 0.000002947 0.000003313 -0.000007707 0.000005169 0.000001597 0.000006765 -0.000000343 -0.000005185 0.000004789 -0.000001787 -0.000000389 0.000006500 0.000000460 -0.000002051 -0.000001092 -0.000004145 -0.000004645 -0.000000050 0.000002614 0.000000451 0.000003152 0.000002775 -0.000001442 -0.000007042 0.000000293 0.000002120 -0.000000024 0.000005850 0.000000703 -0.000003047 0.000004171 -0.000000504 0.000004561 -0.000002932 -0.000002045 -0.000000772 -0.000004008 0.000000285 0.000001790 0.000002330 203.55819999999994 AuxInfo=1/0/N:14,12,13,10,11,6,5,7,9,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:25ClOOO1CCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2;s3s5;;s2s4s7;s1s7;s7;s9;s10;s11s12;s3;s5;s5;s6;s6;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000222371 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.55819999999994 0 1 AuxInfo=1/0/N:14,12,13,10,11,6,5,7,9,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:25ClOOO1CCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2;s3s5;;s2s4s7;s1s7;s7;s9;s10;s11s12;s3;s5;s5;s6;s6;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21291.inp" -scrdir="/scratch/" chk=000222371-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000222371 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000109 0.000030 0.076308 0.033823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.464433e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 936.9297293802 170 392 170 56 56 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 0 203.55819999999994 AuxInfo=1/0/N:14,12,13,10,11,6,5,7,9,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:25ClOOO1CCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2;s3s5;;s2s4s7;s1s7;s7;s9;s10;s11s12;s3;s5;s5;s6;s6;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.623637 0.000000 7.179361 3.705883 0.000000 2.988302 2.330714 4.416173 0.000000 5.558250 1.487017 2.381322 2.744645 0.000000 5.888238 2.479063 1.464097 3.277617 1.533209 0.000000 2.852183 2.388394 5.873601 2.463923 3.766193 4.501375 0.000000 3.245982 1.408586 4.512927 1.251330 2.456935 3.211123 1.496944 0.000000 1.817218 3.729598 6.973341 3.051698 5.006917 5.583161 1.422424 2.570583 0.000000 4.146662 2.702307 6.362147 3.694405 4.177898 5.038160 1.425923 2.520856 2.434247 0.000000 2.741704 4.846706 8.249557 4.453458 6.229231 6.834241 2.470650 3.861331 1.410993 2.814705 0.000000 4.633919 4.103767 7.735446 4.916062 5.579326 6.393286 2.473029 3.826754 2.819779 1.406682 2.445131 0.000000 4.075049 4.996925 8.584580 5.222107 6.469250 7.182528 2.855589 4.351670 2.442853 2.439449 1.410658 1.414158 0.000000 7.901852 4.894618 1.461771 5.381057 3.724744 2.429365 6.888100 5.575671 7.868281 7.441033 9.139208 8.770922 9.543672 0.000000 5.427752 2.130244 2.708471 2.455122 1.102766 2.182062 4.019185 2.595501 5.121189 4.640238 6.417148 6.035405 6.803865 4.052836 0.000000 6.511030 2.063695 2.575211 3.758776 1.100596 2.176040 4.421280 3.301082 5.764908 4.514791 6.879427 5.864230 6.922521 3.977387 1.813038 0.000000 5.220885 2.833040 2.131122 2.803026 2.186575 1.110013 4.373327 3.063000 5.227154 5.185176 6.540598 6.505680 7.093039 2.692902 2.479015 3.097844 0.000000 6.170265 2.660266 2.129620 3.889574 2.182483 1.112235 4.565574 3.536402 5.670004 4.893683 6.793555 6.157086 7.004865 2.733210 3.098979 2.558612 1.809793 0.000000 5.011097 2.280038 5.816617 3.921053 3.647347 4.604643 2.161555 2.684087 3.416469 1.092398 3.906973 2.177622 3.435602 6.961315 4.244908 3.752179 4.979083 4.410044 0.000000 2.818839 5.829303 9.103114 5.138019 7.159792 7.688757 3.452674 4.736008 2.167579 3.908299 1.093686 3.441659 2.182526 9.925743 7.277874 7.872438 7.284328 7.675722 5.000483 0.000000 5.728219 4.712850 8.269046 5.846096 6.139480 6.989285 3.459849 4.691500 3.914286 2.171043 3.439259 1.094525 2.182150 9.324328 6.677903 6.248198 7.236370 6.660397 2.510943 4.351392 0.000000 4.910749 6.059363 9.648799 6.301126 7.538190 8.244063 3.950650 5.446741 3.431965 3.436200 2.170379 2.185368 1.095107 10.591895 7.886371 7.949144 8.161411 8.016896 4.348987 2.508997 2.524601 0.000000 8.866518 5.742335 2.061487 6.239693 4.441990 3.349820 7.836582 6.479064 8.851642 8.357545 10.140047 9.707889 10.526900 1.101126 4.649443 4.526538 3.682773 3.710652 7.813169 10.939284 10.226423 11.581981 0.000000 7.483743 5.145485 2.134562 5.162818 4.084507 2.720083 6.877045 5.556952 7.692722 7.614719 8.997926 8.929633 9.554626 1.110537 4.256207 4.586538 2.508203 3.141127 7.284181 9.691529 9.587006 10.607154 1.805281 0.000000 8.182473 5.081604 2.135065 5.843363 4.114339 2.724017 7.023617 5.854479 8.017035 7.447723 9.200897 8.706307 9.511708 1.110992 4.680107 4.282630 3.080922 2.556442 6.940947 10.003024 9.190345 10.518496 1.805705 1.806585 0.000000 C10H11ClO3 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 0 203.55819999999994 AuxInfo=1/0/N:14,12,13,10,11,6,5,7,9,8,1,4,3,2/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.1/rA:25ClOOO1CCC3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s2;s3s5;;s2s4s7;s1s7;s7;s9;s10;s11s12;s3;s5;s5;s6;s6;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1290570 0.2711349 0.2299963 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= 6105 NPrTT= 30707 LenC2= 5377 LenP2D= 17595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.93D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 163 163 163 163 163 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1072.26513508264 -1072.19022397993 0.074911102716 -1072.39043213830 -0.200208158370 -1072.43371517438 -0.043283036082 -1072.50707284198 -0.073357667600 -1072.51252899570 -0.005456153718 -1072.51325962267 -0.000730626967 -1072.51337748513 -0.000117862468 -1072.51338785631 -0.000010371179 -1072.51346293282 -0.000075076511 -1072.51346293182 0.000000001008 -1072.51346299841 -0.000000066595 -1072.51346309132 -0.000000092907 -1072.51346312816 -0.000000036848 -1072.51346312968 -0.000000001512 -1072.51346312974 -0.000000000065 -1072.51346312975 -0.000000000003 -1072.51346313 17 1.068299969642e+03 -4.398123422099e+03 1.320380259947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147961. 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= 14535 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= 8.18D-15 1.28D-09 XBig12= 2.99D+02 9.37D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.18D-15 1.28D-09 XBig12= 1.26D+02 2.83D+00. 75 vectors produced by pass 2 Test12= 8.18D-15 1.28D-09 XBig12= 9.90D-01 2.33D-01. 75 vectors produced by pass 3 Test12= 8.18D-15 1.28D-09 XBig12= 7.30D-04 2.53D-03. 53 vectors produced by pass 4 Test12= 8.18D-15 1.28D-09 XBig12= 1.29D-07 2.61D-05. 8 vectors produced by pass 5 Test12= 8.18D-15 1.28D-09 XBig12= 8.62D-12 2.36D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.28D-09 XBig12= 1.28D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 363 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.374 -7.814 140.412 13.334 -2.288 70.446 269.780 -14.528 303.295 37.246 -12.392 110.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT909.700S 2017-11-30T20:26:43.000+01:00 -100.70619 -18.81024 -18.76704 -18.76547 -10.03784 -9.98495 -9.95606 -9.94984 -9.94745 -9.93858 -9.93467 -9.93247 -9.93080 -9.92754 -9.18517 -7.01127 -6.99750 -6.99616 -1.01182 -0.93839 -0.93261 -0.82216 -0.77027 -0.72549 -0.69443 -0.68162 -0.62846 -0.59144 -0.57054 -0.55404 -0.51654 -0.48765 -0.45249 -0.44399 -0.43338 -0.42661 -0.41405 -0.41195 -0.40038 -0.39252 -0.39051 -0.38057 -0.35924 -0.34939 -0.34093 -0.33359 -0.33154 -0.30108 -0.29793 -0.27513 -0.27312 -0.25880 -0.25137 -0.23272 -0.22702 -0.20799 -0.09697 -0.05943 -0.02032 -0.01017 0.02023 0.08279 0.08729 0.09040 0.10497 0.11090 0.11872 0.12239 0.12932 0.14413 0.15091 0.15464 0.16668 0.17368 0.17437 0.18405 0.19569 0.21375 0.21899 0.23331 0.23815 0.24190 0.24390 0.25342 0.25803 0.27424 0.29053 0.29950 0.30952 0.31914 0.32061 0.33566 0.33833 0.34183 0.35240 0.35703 0.36510 0.37732 0.37984 0.38482 0.39554 0.39749 0.40870 0.43094 0.44469 0.45730 0.47229 0.50028 0.50423 0.52354 0.53662 0.58660 0.59341 0.60614 0.66426 0.66924 0.69496 0.70692 0.72680 0.73475 0.75432 0.76427 0.79762 0.82593 0.83601 0.85887 0.86968 0.88724 0.90732 0.92665 0.94420 0.95001 0.96743 0.97705 1.00850 1.02734 1.04561 1.05487 1.07076 1.10714 1.11625 1.14878 1.16967 1.20252 1.21122 1.22928 1.27375 1.31183 1.45339 1.66349 1.70533 1.75495 5.87675 5.90821 5.93323 8.84053 22.24506 22.47248 22.48106 22.52023 22.54622 22.56500 22.59097 22.64448 22.66049 22.75219 41.50938 41.51433 41.55016 217.74669 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 Cl O O O C C C C C C C C C C H H H H H H H H H H H -0.003046 -0.295224 -0.278089 -0.219814 -0.298761 -0.257458 0.318708 0.195800 -0.279633 -0.316647 -0.215230 -0.227052 -0.210644 -0.495746 0.246198 0.239403 0.230100 0.198930 0.281961 0.261327 0.238585 0.239938 0.235484 0.207967 0.202942 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O O C C C C C C C C C C -0.003046 -0.295224 -0.278089 -0.219814 0.186840 0.171572 0.318708 0.195800 -0.279633 -0.034685 0.046097 0.011534 0.029294 0.150647 0.00000 3.52785128e-01 -1.06905064e+00 8.30520366e-01 1.72374134e+02 -7.81386180e+00 1.40412250e+02 1.33342914e+01 -2.28797644e+00 7.04462222e+01 -10.7233 -7.7758 -3.2824 0.0013 0.0018 0.0022 8.0876 35.2914 49.1401 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 4.4848 35.2693 49.1192 58.6604 91.7579 116.4901 152.8788 188.8024 211.1472 214.6123 229.1661 290.6687 345.1753 366.2134 411.5184 435.4935 463.9889 485.3694 522.2431 638.0708 671.8265 692.9499 745.1652 762.2977 780.7800 829.5503 880.9500 888.6628 933.8216 969.1534 999.1330 1011.4370 1036.8187 1056.9261 1067.7364 1089.3777 1105.7421 1131.4587 1133.2279 1161.2232 1175.4575 1199.0962 1224.8022 1264.2322 1273.5011 1328.6321 1374.4323 1388.3898 1417.8070 1438.3272 1454.0764 1457.7299 1458.5732 1470.0236 1494.9884 1569.0641 1600.1915 1634.6299 2929.0074 2941.8579 3000.6517 3006.1372 3045.8895 3106.7521 3128.8087 3141.7961 3159.5048 3174.9209 3188.8450 4.9336 5.2309 4.9555 2.2382 3.1495 4.3324 4.2628 4.2995 7.3399 1.2725 5.1366 4.1345 12.3208 6.5851 3.2722 3.4101 7.8629 4.1844 5.8931 6.4105 4.8628 5.9512 2.4608 4.0496 1.6959 1.3039 1.4042 5.9024 5.8485 1.3753 1.3469 7.5802 3.3003 3.2098 4.7193 4.1282 1.3260 1.5139 1.6178 1.5032 1.0597 1.2010 3.4152 1.4188 1.1236 1.2571 9.6806 1.3628 2.1188 1.1507 1.1731 1.0556 2.1127 1.0587 1.0760 6.4033 6.7928 10.8244 1.0364 1.0541 1.1047 1.1035 1.0578 1.0976 1.1087 1.0867 1.0920 1.0970 1.0965 0.0001 0.0038 0.0070 0.0045 0.0156 0.0346 0.0587 0.0903 0.1928 0.0345 0.1589 0.2058 0.8649 0.5203 0.3265 0.3810 0.9974 0.5808 0.9470 1.5377 1.2932 1.6837 0.8051 1.3865 0.6091 0.5287 0.6421 2.7463 3.0048 0.7611 0.7922 4.5688 2.0903 2.1126 3.1700 2.8865 0.9552 1.1419 1.2241 1.1943 0.8627 1.0174 3.0186 1.3360 1.0736 1.3075 10.7745 1.5478 2.5095 1.4026 1.4613 1.3216 2.6482 1.3479 1.4169 9.2883 10.2481 17.0409 5.2387 5.3747 5.8601 5.8757 5.7823 6.2419 6.3948 6.3198 6.4229 6.5149 6.5692 0.9844 2.4436 1.0897 6.5799 1.2097 0.2525 2.3084 3.3751 0.4564 4.4099 2.5291 8.2620 5.9434 3.5897 7.2684 0.9884 13.7485 9.5183 5.9030 9.0001 19.2932 6.6003 48.1356 20.8534 38.2387 0.6405 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