Gaussian 09 GINC-KIMIK2073 CBGUSER 000188982 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 66.0382 0 1 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.3,5.1/rA:12O1NCCC3HHHHHHH/rB:;s2;s3;s1s3;s3;s4;s4;s4;s2;s2;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8984.inp" -scrdir="/scratch/" chk=000188982.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 000188982 1 2 3 4 5 6 7 8 9 10 11 12 16 14 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 3 3 3 4 4 4 5 5 3 10 11 4 5 6 7 8 9 12 1.21 1.4848 1.0171 1.0209 1.5286 1.539 1.1276 1.1016 1.0951 1.0963 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 2 2 2 4 4 5 3 3 3 7 7 8 1 1 3 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 10 11 11 4 5 6 5 6 6 7 8 9 8 9 9 3 12 12 110.8111 110.0449 106.3059 110.7245 113.4014 106.5943 109.3119 109.341 107.319 110.14 111.9829 112.4555 107.206 106.7084 108.0719 121.5315 122.3027 116.1625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 2 2 2 5 5 5 6 6 6 2 2 4 4 6 6 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 4 5 6 4 5 6 7 8 9 7 8 9 7 8 9 1 12 1 12 1 12 -50.9345 72.3654 -169.7665 -168.2188 -44.9189 72.9492 -50.9643 -170.1618 67.9123 -176.5946 64.2078 -57.718 66.1918 -53.0057 -174.9315 6.4942 -174.1451 130.5663 -50.0731 -110.9521 68.4085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 60 100 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 12 12 12 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= 990 NPrTT= 4977 LenC2= 980 LenP2D= 3917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 6.02D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00327 0.00411 0.02837 0.03486 0.04755 0.05435 0.05704 0.05807 0.06228 0.15091 0.15323 0.15999 0.16048 0.16231 0.16395 0.17214 0.18666 0.23081 0.27229 0.29764 0.31110 0.33367 0.33960 0.34159 0.34250 0.35177 0.43912 0.44802 0.89046 RFO step: Lambda=-1.60151779D-07. 1 2 3 0.00257416 0.00000733 0.00000000 0.00000723 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2.36860 2.77286 1.94108 1.94124 2.92762 2.91014 2.10454 2.08314 2.08742 2.09054 2.12332 1.96305 1.97197 1.91963 1.93251 2.00996 1.89748 1.91009 1.87008 1.83639 1.90574 1.94710 1.93261 1.89830 1.89189 1.88708 2.17416 2.11212 1.99673 -0.86649 1.31190 -2.91645 -3.05267 -0.87428 1.18055 -1.00413 -3.10287 1.07766 3.04509 0.94635 -1.15631 1.06256 -1.03619 -3.13884 -0.00886 3.11290 2.18118 -0.98026 -2.09773 1.02402 0.00003 0.00008 0.00002 -0.00001 -0.00005 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00010 0.00000 -0.00001 0.00000 0.00004 0.00004 -0.00001 -0.00009 0.00003 0.00000 -0.00006 -0.00001 0.00003 0.00003 0.00002 -0.00001 -0.00006 0.00003 0.00003 0.00001 -0.00005 -0.00004 0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00042 -0.00031 -0.00017 -0.00023 0.00000 0.00008 -0.00019 -0.00001 -0.00001 0.00008 0.00017 0.00037 0.00033 0.00052 -0.00002 0.00024 0.00003 -0.00069 0.00039 0.00007 0.00001 -0.00002 0.00006 0.00000 -0.00009 0.00003 -0.00014 0.00042 -0.00028 -0.00119 -0.00194 -0.00167 -0.00246 -0.00321 -0.00295 -0.00080 -0.00079 -0.00086 -0.00059 -0.00058 -0.00065 -0.00054 -0.00053 -0.00060 -0.00175 -0.00127 -0.00216 -0.00168 -0.00199 -0.00151 0.00004 0.00023 0.00006 0.00003 -0.00004 0.00043 -0.00007 0.00002 0.00003 -0.00005 0.00019 0.00001 0.00014 -0.00012 0.00013 0.00002 0.00023 -0.00059 0.00006 0.00017 -0.00013 0.00009 -0.00006 0.00008 0.00010 -0.00007 0.00016 -0.00007 -0.00010 -0.00424 -0.00492 -0.00453 -0.00420 -0.00488 -0.00449 0.00083 0.00076 0.00082 0.00115 0.00108 0.00114 0.00121 0.00114 0.00121 0.00000 0.00018 -0.00030 -0.00012 -0.00041 -0.00023 -0.00038 -0.00009 -0.00011 -0.00020 -0.00004 0.00051 -0.00026 0.00001 0.00003 0.00003 0.00036 0.00038 0.00046 0.00040 0.00011 0.00027 0.00026 -0.00128 0.00045 0.00024 -0.00012 0.00007 0.00001 0.00008 0.00001 -0.00004 0.00003 0.00036 -0.00037 -0.00543 -0.00686 -0.00621 -0.00666 -0.00809 -0.00743 0.00003 -0.00004 -0.00004 0.00056 0.00050 0.00050 0.00067 0.00061 0.00061 -0.00175 -0.00109 -0.00246 -0.00180 -0.00240 -0.00174 2.36822 2.77277 1.94096 1.94104 2.92758 2.91065 2.10428 2.08315 2.08745 2.09057 2.12368 1.96343 1.97243 1.92003 1.93262 2.01022 1.89774 1.90881 1.87054 1.83663 1.90562 1.94717 1.93261 1.89838 1.89190 1.88704 2.17418 2.11248 1.99636 -0.87192 1.30504 -2.92265 -3.05933 -0.88237 1.17312 -1.00410 -3.10291 1.07762 3.04565 0.94684 -1.15581 1.06323 -1.03558 -3.13824 -0.01061 3.11180 2.17872 -0.98205 -2.10013 1.02228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000034 0.009680 0.002575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.888423e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 2 3 3 3 4 4 4 5 5 3 10 11 4 5 6 7 8 9 12 1.2534 1.4673 1.0272 1.0273 1.5492 1.54 1.1137 1.1023 1.1046 1.1063 1.1236 -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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 3 3 10 2 2 2 4 4 5 3 3 3 7 7 8 1 1 3 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 10 11 11 4 5 6 5 6 6 7 8 9 8 9 9 3 12 12 112.4744 112.9857 109.9866 110.7247 115.162 108.7176 109.4402 107.1479 105.2173 109.191 111.5607 110.7302 108.7644 108.3973 108.1218 124.5701 121.0158 114.4043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 10 10 10 11 11 11 2 2 2 5 5 5 6 6 6 2 2 4 4 6 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 4 5 6 4 5 6 7 8 9 7 8 9 7 8 9 1 12 1 12 1 -49.6461 75.1665 -167.1002 -174.9051 -50.0926 67.6408 -57.5322 -177.7814 61.7452 174.4709 54.2217 -66.2517 60.8801 -59.3691 -179.8425 -0.5074 178.3559 124.9722 -56.1645 -120.1911 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.3,5.1/rA:12O1NCCC3HHHHHHH/rB:;s2;s3;s1s3;s3;s4;s4;s4;s2;s2;s5;/rC:;;;;;;;;;;;; 0.000000 2.784561 0.000000 2.404240 1.484784 0.000000 3.499726 2.479453 1.528636 0.000000 1.209981 2.527516 1.539023 2.502274 0.000000 3.050236 2.105327 1.127611 2.179445 2.161790 0.000000 4.395897 2.666505 2.170207 1.101579 3.466916 2.553028 0.000000 3.952946 3.436543 2.188422 1.095087 2.801365 2.491657 1.768155 0.000000 3.541406 2.830504 2.195199 1.096321 2.756430 3.113281 1.763468 1.773694 0.000000 2.938361 1.017141 2.076607 2.633063 2.850295 2.965652 2.834959 3.687461 2.574803 0.000000 2.522441 1.020867 2.070224 3.360358 2.641779 2.476135 3.651802 4.222982 3.692058 1.630895 0.000000 2.023969 3.512787 2.251964 2.761574 1.099962 2.630497 3.810936 2.622922 3.028403 3.827790 3.709118 0.000000 7.8388536 4.1271163 3.0158425 -0.99459 -0.81480 -0.69041 -0.59517 -0.51933 -0.45046 -0.44151 -0.40704 -0.38509 -0.36764 -0.34189 -0.33495 -0.32029 -0.22029 -0.18661 -0.07516 0.06893 0.10153 0.11258 0.11749 0.13251 0.15477 0.16573 0.17830 0.19184 0.20518 0.25197 0.28011 0.30251 0.30700 0.33227 0.35036 0.37773 0.40424 0.43808 0.50850 0.54313 0.59566 0.60128 0.65245 0.69097 0.73523 0.81042 0.90403 0.90788 0.96647 0.99044 1.02119 1.07260 1.09336 1.14436 1.23194 1.39106 1.61763 22.41258 22.54770 22.62221 31.46601 41.48930 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 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 -18.77705 -13.97616 -9.98818 -9.94432 -9.89929 -0.99459 -0.81480 -0.69041 -0.59517 -0.51933 -0.45046 -0.44151 -0.40704 -0.38509 -0.36764 -0.34189 -0.33495 -0.32029 -0.22029 -0.18661 -0.07516 0.06893 0.10153 0.11258 0.11749 0.13251 0.15477 0.16573 0.17830 0.19184 0.20518 0.25197 0.28011 0.30251 0.30700 0.33227 0.35036 0.37773 0.40424 0.43808 0.50850 0.54313 0.59566 0.60128 0.65245 0.69097 0.73523 0.81042 0.90403 0.90788 0.96647 0.99044 1.02119 1.07260 1.09336 1.14436 1.23194 1.39106 1.61763 22.41258 22.54770 22.62221 31.46601 41.48930 0.58053 0.00000 -0.00008 0.00000 0.00000 -0.12022 0.01958 0.01698 -0.03605 -0.03313 0.00548 0.00755 0.04404 0.03241 0.02213 -0.00528 -0.01200 0.00013 -0.00115 -0.00464 0.00078 -0.02208 0.00819 0.00081 0.01624 -0.00690 0.01540 0.02308 -0.00815 0.01712 0.02649 0.00515 -0.01694 0.00608 0.01133 0.01686 0.02643 -0.00705 -0.01201 0.00231 0.01548 0.03847 -0.01320 -0.00896 0.00064 -0.00471 -0.00312 -0.00248 -0.00094 0.00947 0.00920 -0.00307 0.01075 -0.01118 0.00043 0.02203 -0.00047 -0.04145 0.14225 -0.00710 0.00409 0.00018 -0.00414 -1.73060 0.45931 0.00002 -0.00004 0.00001 -0.00001 -0.16003 0.02621 0.02278 -0.04845 -0.04456 0.00731 0.01014 0.05894 0.04327 0.02950 -0.00700 -0.01580 0.00024 -0.00149 -0.00612 0.00096 -0.02950 0.01108 0.00117 0.02082 -0.00950 0.02059 0.03040 -0.01078 0.02216 0.03520 0.00655 -0.02279 0.00758 0.01516 0.02241 0.03454 -0.01066 -0.01468 0.00279 0.02095 0.05422 -0.02051 -0.01096 0.00313 -0.00817 -0.00521 -0.00451 -0.00199 0.01598 0.01496 -0.00445 0.01776 -0.01831 0.00099 0.03632 -0.00022 -0.06942 0.23830 0.00218 -0.00127 0.00002 0.00285 1.88527 0.00865 -0.00017 0.00010 -0.00002 0.00007 0.46806 -0.07869 -0.06878 0.14695 0.13554 -0.02085 -0.03055 -0.17322 -0.12570 -0.08515 0.01990 0.04216 -0.00206 0.00327 0.01604 -0.00066 0.07898 -0.03321 -0.00685 -0.03205 0.03160 -0.05332 -0.07095 0.02812 -0.04296 -0.08710 -0.00841 0.06367 -0.00643 -0.03761 -0.05563 -0.07032 0.05749 0.00218 0.00259 -0.06015 -0.20633 0.12455 0.00193 -0.06505 0.06864 0.03911 0.04278 0.02516 -0.13298 -0.11102 0.01912 -0.13550 0.13752 -0.01291 -0.28156 -0.01211 0.57670 -2.06934 0.00401 -0.00366 -0.00305 0.01045 -0.45168 -0.00672 0.00037 -0.00088 -0.00072 -0.00024 0.30687 -0.05513 -0.04628 0.12746 0.13085 -0.03171 -0.04116 -0.24160 -0.17867 -0.12264 0.02891 0.07717 0.00598 0.01925 0.05747 -0.02793 0.38588 -0.09637 0.03467 -0.48977 0.07805 -0.31165 -0.53585 0.14789 -0.46928 -0.62226 -0.22637 0.35079 -0.26530 -0.31604 -0.41508 -0.83292 -0.07319 0.68466 -0.17309 -0.28647 -0.33498 -0.31363 0.19578 -0.12952 -0.06267 0.01770 -0.22413 -0.06422 0.56154 0.15656 0.11652 0.28947 -0.07756 0.00856 0.30650 0.18123 -0.93728 3.89722 0.02696 0.02075 -0.01268 -0.02977 0.51796 0.00143 -0.00007 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0.31486 -0.04262 -0.44866 0.02153 0.02009 -0.60750 0.22243 0.33491 -1.09701 0.25328 -0.08400 0.37700 0.03640 0.00068 -0.00427 0.00193 0.01933 0.00114 0.00043 0.00283 0.00104 -0.00017 -0.02564 0.00761 0.00361 -0.02073 -0.06186 -0.03507 -0.04149 -0.04623 -0.09299 -0.06903 0.02661 0.10285 0.02865 0.25188 -0.23200 0.00226 -0.07001 -0.18648 0.46549 -0.96181 0.18024 -0.08784 -0.02595 -0.26413 -0.35499 -0.78007 0.50740 0.45647 0.95166 0.80684 1.42977 2.30762 0.28372 -0.85161 -0.06699 0.81709 -0.81032 0.40065 -0.46273 0.17708 -1.18192 -1.44039 0.02573 0.54201 1.17000 0.10635 0.08274 1.79940 -0.39404 -1.17920 2.20191 -0.86718 0.58993 -1.40274 -0.14137 0.04604 0.02734 -0.00922 -0.11719 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.13250 0.85919 0.97984 0.83132 1.17955 1.26435 0.94685 0.27634 0.36239 0.32995 1.15942 0.83100 0.84804 0.78081 1.13867 0.94394 0.97260 0.43648 0.24015 0.17809 1.17438 0.81419 0.73702 0.53859 0.88049 0.80326 0.90857 0.05079 0.04230 0.19921 1.17421 0.81437 0.72608 0.68320 0.89992 0.91615 0.91065 0.19003 0.20244 0.19368 1.17466 0.81394 0.80551 0.44910 0.88973 0.94064 0.65680 0.06492 0.15201 0.13780 0.50368 0.26735 0.50762 0.23385 0.51292 0.26776 0.51280 0.26713 0.50861 0.23048 0.50554 0.21304 0.51861 0.31447 1.2316 -1.6770 -0.1318 2.0848 -37.9223 -30.3275 -28.4013 -2.7500 1.7654 1.5722 -5.7053 1.8895 3.8157 -2.7500 1.7654 1.5722 4.5423 -1.4859 3.4255 -11.0608 -4.0890 -0.4121 -2.5165 2.3144 1.9530 1.3989 -338.3418 -179.5153 -56.9496 0.0548 -5.9922 -9.6587 4.9539 -9.0636 0.3500 -89.3358 -62.4893 -38.1465 1.3053 -0.4133 2.1148 0 0 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.3,5.1/rA:12O1NCCC3HHHHHHH/rB:;s2;s3;s1s3;s3;s4;s4;s4;s2;s2;s5;/rC:;;;;;;;;;;;; 0.000000 2.890275 0.000000 2.476497 1.467334 0.000000 3.547272 2.482354 1.549230 0.000000 1.253408 2.538922 1.539979 2.521852 0.000000 3.131285 2.107637 1.113674 2.158188 2.124178 0.000000 4.475437 2.709674 2.176706 1.102348 3.475451 2.481006 0.000000 3.901085 3.446628 2.208631 1.104616 2.740319 2.507641 1.794085 0.000000 3.582889 2.767942 2.199373 1.106265 2.826323 3.090973 1.791297 1.790021 0.000000 3.059234 1.027175 2.088176 2.649335 2.913818 2.980263 2.915546 3.693283 2.507156 0.000000 2.759172 1.027259 2.094173 3.400616 2.740913 2.490468 3.685995 4.266668 3.697389 1.682755 0.000000 2.070001 3.526259 2.250310 2.804669 1.123612 2.516444 3.799680 2.556292 3.206519 3.927052 3.791739 0.000000 7.6661744 3.9711361 2.9379964 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 990 NPrTT= 4977 LenC2= 980 LenP2D= 3907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 5.94D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -248.000473706727 -248.049504194850 -0.049030488124 -248.110494659901 -0.060990465051 -247.855323521915 0.255171137986 -248.121529345887 -0.266205823972 -248.146627654408 -0.025098308521 -248.146971122796 -0.000343468388 -248.146994961631 -0.000023838835 -248.146995936301 -0.000000974670 -248.146962709190 0.000033227111 -248.146962727062 -0.000000017872 -248.146962738925 -0.000000011863 -248.146962747400 -0.000000008475 -248.146962750412 -0.000000003012 -248.146962750436 -0.000000000024 -248.146962750439 -0.000000000003 -248.146962750 16 2.472121463142e+02 -9.347282884435e+02 2.619375365371e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081944. IVT= 31630 IEndB= 31630 NGot= 402653184 MDV= 400457315 LenX= 400457315 LenY= 400452778 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.84553861e-01 -6.59778530e-01 -5.18463230e-02 1 2 3 4 5 6 7 8 9 10 11 12 8 7 6 6 6 1 1 1 1 1 1 1 -0.059018207 0.030098820 0.020711487 0.000940754 -0.008159113 -0.007269509 0.004013462 0.008645903 -0.008320279 0.011230714 -0.000149611 -0.001289967 0.050761584 -0.013661646 -0.017526695 -0.001716647 -0.003789423 0.008678243 0.000522061 0.001991651 -0.001735741 -0.000942257 -0.006189309 -0.002281707 -0.003878482 -0.000397057 0.006063912 0.003249958 -0.000613343 0.012786914 -0.005697571 0.006290899 -0.006175692 0.000534631 -0.014067770 -0.003640967 0.059018207 0.015801837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -248.152068924064 -248.152102995284 -0.000034071219 -248.152101689087 0.000001306197 -248.152103571615 -0.000001882528 -248.152103680785 -0.000000109170 -248.152103703035 -0.000000022250 -248.152103703109 -0.000000000073 -248.152103703126 -0.000000000017 -248.152103703127 -0.000000000001 -248.152103703 9 2.469633090987e+02 -9.302106602533e+02 2.598652228752e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3081944. IVT= 31630 IEndB= 31630 NGot= 402653184 MDV= 400457315 LenX= 400457315 LenY= 400452778 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.81437 0.72599 0.69002 0.89183 0.90889 0.90588 0.18495 0.19177 0.19795 1.17475 0.81394 0.80415 0.46337 0.87355 0.90611 0.66516 0.06293 0.15302 0.14604 0.50912 0.26588 0.50756 0.23749 0.50920 0.27789 0.50903 0.27312 0.50075 0.22974 0.50032 0.21603 0.50914 0.33784 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C H H H H H H H -0.189506 -0.544409 -0.134041 -0.685904 -0.063021 0.224996 0.254946 0.212914 0.217851 0.269506 0.283648 0.153018 0.00000 6.50537102e-01 -4.64079141e-01 -1.60439134e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6535 -1.1796 -0.4078 2.0717 -38.6240 -29.6404 -28.4378 -3.0050 2.0895 1.5137 -6.3899 2.5936 3.7963 -3.0050 2.0895 1.5137 7.5256 2.4918 2.2795 -9.8497 -2.1222 -1.8260 -1.6809 3.2339 0.8285 1.2777 -350.6514 -175.5164 -58.9457 -5.9245 -5.2599 -12.7671 3.1844 -7.7834 -0.0342 -92.2820 -64.7837 -38.3491 0.8593 0.2605 1.3448 0 -248.1521037 3.994E-9 4.898E-5 -4.7507521,1.9282907,2.8224614,-2.2341102,1.5534647,1.1254259 C01 [X(C3H7N1O1)] 0.6505371 -0.4640791 -0.1604391 @ -0.000005249 0.000040488 0.000010709 0.000022769 0.000078603 0.000039837 0.000151931 0.000065960 -0.000110265 -0.000060330 -0.000021562 0.000030864 0.000017468 -0.000062753 0.000061143 -0.000073553 -0.000025208 0.000031513 -0.000018276 0.000038532 -0.000018398 -0.000002434 0.000000634 0.000002861 -0.000002936 -0.000016920 0.000005200 -0.000049239 0.000002330 0.000016428 0.000014898 -0.000006962 -0.000031633 0.000004950 -0.000093141 -0.000038258 66.0382 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.3,5.1/rA:12O1NCCC3HHHHHHH/rB:;s2;s3;s1s3;s3;s4;s4;s4;s2;s2;s5;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000188982 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H7NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 66.0382 0 1 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.3,5.1/rA:12O1NCCC3HHHHHHH/rB:;s2;s3;s1s3;s3;s4;s4;s4;s2;s2;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9427.inp" -scrdir="/scratch/" chk=000188982-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 000188982 1 2 3 4 5 6 7 8 9 10 11 12 16 14 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 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 (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| 0.000149 0.000053 0.037888 0.010617 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.860616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 175.2300415115 64 148 64 20 20 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.3,5.1/rA:12O1NCCC3HHHHHHH/rB:;s2;s3;s1s3;s3;s4;s4;s4;s2;s2;s5;/rC:;;;;;;;;;;;; 0.000000 2.890275 0.000000 2.476497 1.467334 0.000000 3.547271 2.482354 1.549230 0.000000 1.253409 2.538921 1.539978 2.521851 0.000000 3.131285 2.107637 1.113673 2.158188 2.124178 0.000000 4.475436 2.709673 2.176706 1.102348 3.475450 2.481005 0.000000 3.901084 3.446627 2.208631 1.104615 2.740318 2.507641 1.794085 0.000000 3.582889 2.767942 2.199373 1.106265 2.826323 3.090973 1.791296 1.790021 0.000000 3.059234 1.027174 2.088176 2.649335 2.913817 2.980262 2.915545 3.693283 2.507155 0.000000 2.759172 1.027259 2.094173 3.400615 2.740912 2.490467 3.685995 4.266667 3.697389 1.682755 0.000000 2.070001 3.526259 2.250309 2.804669 1.123612 2.516444 3.799680 2.556292 3.206519 3.927051 3.791738 0.000000 C3H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 66.0382 AuxInfo=1/0/N:4,5,3,2,1/CRV:2.3,5.1/rA:12O1NCCC3HHHHHHH/rB:;s2;s3;s1s3;s3;s4;s4;s4;s2;s2;s5;/rC:;;;;;;;;;;;; 7.6661761 3.9711369 2.9379971 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= 990 NPrTT= 4977 LenC2= 980 LenP2D= 3907. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 64 RedAO= T EigKep= 5.94D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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= 64 64 64 64 64 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -248.005325412921 -248.051407587998 -0.046082175077 -248.104322400360 -0.052914812362 -247.754499416999 0.349822983361 -248.116314854905 -0.361815437906 -248.151714316037 -0.035399461133 -248.152101028880 -0.000386712843 -248.152132998137 -0.000031969257 -248.152135696744 -0.000002698607 -248.152110936213 0.000024760530 -248.152110909341 0.000000026872 -248.152110961041 -0.000000051700 -248.152110966269 -0.000000005228 -248.152110967903 -0.000000001634 -248.152110967924 -0.000000000022 -248.152110967926 -0.000000000001 -248.152110968 16 2.469632691652e+02 -9.302106177416e+02 2.598651960970e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3082052. IVT= 31738 IEndB= 31738 NGot= 402653184 MDV= 400457207 LenX= 400457207 LenY= 400452670 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= 2080 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652996 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3054028. 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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 2.26D-15 2.56D-09 XBig12= 5.45D+01 4.73D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.26D-15 2.56D-09 XBig12= 2.44D+01 1.07D+00. 36 vectors produced by pass 2 Test12= 2.26D-15 2.56D-09 XBig12= 3.14D-02 2.60D-02. 36 vectors produced by pass 3 Test12= 2.26D-15 2.56D-09 XBig12= 1.01D-05 5.04D-04. 17 vectors produced by pass 4 Test12= 2.26D-15 2.56D-09 XBig12= 4.27D-10 3.55D-06. 2 vectors produced by pass 5 Test12= 2.26D-15 2.56D-09 XBig12= 6.79D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 163 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 41.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 46.578 2.437 43.371 -1.198 -2.486 35.240 77.297 8.813 66.924 -8.795 -7.183 57.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT101.400S 2017-10-24T21:58:28.000+02:00 -18.77457 -13.97971 -9.98923 -9.94874 -9.90433 -0.96509 -0.81476 -0.68879 -0.59743 -0.51527 -0.45489 -0.43358 -0.40815 -0.37942 -0.35980 -0.34580 -0.33447 -0.31476 -0.21881 -0.18477 -0.08092 0.06321 0.09961 0.11154 0.11483 0.12398 0.15375 0.16567 0.17196 0.18496 0.20601 0.25097 0.28084 0.29301 0.30817 0.33261 0.34674 0.37296 0.40351 0.43008 0.49908 0.50746 0.58064 0.61736 0.66783 0.69701 0.73036 0.81817 0.88938 0.91160 0.96056 0.97539 1.01103 1.06748 1.08917 1.14227 1.23186 1.37286 1.60719 22.40636 22.55057 22.61323 31.45936 41.48875 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C H H H H H H H -0.189489 -0.544379 -0.134106 -0.685844 -0.063041 0.225003 0.254933 0.212902 0.217839 0.269514 0.283657 0.153012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 O N C C C -0.189489 0.008792 0.090897 -0.000170 0.089970 0.00000 -6.39731701e-01 -4.73026328e-01 1.76906841e-01 4.65776337e+01 2.43660422e+00 4.33707406e+01 -1.19800961e+00 -2.48643927e+00 3.52395506e+01 -0.0012 -0.0008 -0.0006 1.7326 6.9902 20.7596 79.2951 165.2371 218.2141 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 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 79.2221 165.2172 218.2078 257.7597 336.7709 415.4176 646.8513 729.7145 787.9157 875.9040 921.6044 1000.4442 1074.9880 1170.8562 1241.5094 1275.6055 1322.5467 1375.4078 1386.8637 1467.5907 1480.6309 1641.8980 1654.6552 2844.6518 2938.3707 2986.8788 3081.2108 3106.4975 3436.9030 3554.0428 2.1012 1.2343 1.1508 2.9673 2.3130 2.1957 2.2368 2.1173 3.1568 1.4482 1.7023 1.3942 1.7672 1.9203 1.6547 1.6983 1.2911 1.2780 1.2033 1.0469 1.0507 6.7910 1.1256 1.0848 1.0822 1.0361 1.0992 1.1001 1.0457 1.0954 0.0078 0.0199 0.0323 0.1162 0.1546 0.2232 0.5514 0.6643 1.1547 0.6546 0.8519 0.8221 1.2032 1.5510 1.5027 1.6282 1.3305 1.4245 1.3636 1.3285 1.3572 10.7864 1.8158 5.1720 5.5052 5.4459 6.1483 6.2551 7.2776 8.1523 39.6640 35.3560 5.2452 20.0607 8.3495 1.9704 63.3914 188.9355 9.7335 14.5451 5.0036 0.7417 14.4944 9.4291 3.6832 2.6605 0.3084 12.9198 9.3831 11.1007 9.9040 107.1150 67.7374 136.3844 38.4091 22.5042 36.0988 18.2221 0.5974 1.4306 8 7 6 6 6 1 1 1 1 1 1 1 0.08 0.08 0.16 0.03 -0.03 -0.03 0.01 -0.03 -0.06 -0.10 0.02 0.08 -0.01 -0.04 -0.15 0.14 -0.05 -0.03 -0.06 0.05 0.19 -0.10 0.02 0.09 -0.24 0.00 0.06 -0.50 -0.01 0.00 0.32 -0.16 -0.43 -0.07 -0.13 -0.43 0.03 0.03 0.05 0.00 0.00 -0.05 0.00 0.00 -0.03 -0.05 -0.01 0.06 0.00 -0.02 -0.07 0.05 0.06 -0.02 -0.03 -0.03 0.16 0.01 -0.02 0.04 -0.16 0.01 0.05 0.69 -0.02 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