Gaussian 09 GINC-KIMIK2020 CBGUSER 000241627 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.07919999999996 0 1 AuxInfo=1/0/N:12,8,9,11,6,7,10,5,2,3,4,1/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:23OO1O1O1NC3C3CCC3CCHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s6;s1s2s7;s1;s11;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20050.inp" -scrdir="/scratch/" chk=000241627.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 5 6 6 6 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 5 5 7 7 8 9 10 13 14 15 16 17 18 12 19 20 21 22 23 1.3673 1.4689 1.2104 1.2152 1.2206 1.4724 1.3649 1.484 1.4848 1.4846 1.104 1.0985 1.1112 1.1115 1.1037 1.099 1.5121 1.1037 1.106 1.096 1.1008 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 4 7 7 8 5 5 6 6 6 6 13 13 14 6 6 6 16 16 17 1 1 2 1 1 1 12 12 19 11 11 11 21 21 22 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 4 7 7 8 9 9 6 10 10 13 14 15 14 15 15 16 17 18 17 18 18 2 7 7 12 19 20 19 20 20 21 22 23 22 23 23 117.9215 124.801 117.3453 117.8389 122.2805 121.1994 116.5192 122.6482 115.2382 122.104 111.6337 113.7307 112.0244 106.9374 105.2847 106.6978 112.6461 111.1821 113.4042 105.6821 106.4644 106.9658 122.9226 109.436 127.5687 109.3059 108.5628 100.2413 113.1743 113.4755 111.1951 111.7057 111.2531 111.6082 107.7035 107.6472 106.6776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 3 3 4 4 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 5 5 6 6 1 1 1 19 19 19 20 20 20 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 10 10 11 11 11 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 2 7 12 19 20 6 10 6 10 5 10 5 10 13 14 15 13 14 15 16 17 18 16 17 18 1 2 1 2 21 22 23 21 22 23 21 22 23 -9.8249 173.0646 -76.7105 47.1726 163.803 139.0185 -39.8763 -39.6456 141.4596 0.7078 179.5276 -178.9335 -0.1137 -71.8638 167.025 45.934 107.7933 -13.3179 -134.4089 35.7726 -82.6372 156.7837 -143.8885 97.7017 -22.8774 -43.0699 139.9903 138.0287 -38.911 -166.3352 -45.937 73.0926 72.542 -167.0598 -48.0302 -55.3866 65.0115 -175.9589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 138 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 23 23 23 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= 22863 LenC2= 4216 LenP2D= 14516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.52D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00136 0.00187 0.00365 0.00759 0.01237 0.01555 0.01812 0.02166 0.02486 0.05132 0.05581 0.05660 0.05802 0.06392 0.06977 0.07021 0.07560 0.07809 0.09841 0.11612 0.13776 0.14599 0.15769 0.15891 0.16006 0.16041 0.16072 0.16227 0.16335 0.16899 0.21883 0.22250 0.22958 0.25031 0.25178 0.25471 0.27366 0.28124 0.29034 0.31240 0.32128 0.32405 0.33060 0.33223 0.33290 0.33309 0.33596 0.33631 0.33714 0.33805 0.33988 0.34169 0.34223 0.34920 0.36102 0.39673 0.49501 0.62377 0.70185 0.84572 0.99173 1.04208 RFO step: Lambda=-1.38891232D-07. 1 2 3 0.00157691 0.00000235 0.00000000 0.00000226 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.62606 2.82803 2.37561 2.43357 2.43123 2.82921 2.58987 2.86386 2.85792 2.81273 2.09305 2.08767 2.08041 2.07457 2.09425 2.09083 2.89247 2.08633 2.08074 2.08958 2.08492 2.08385 2.04106 2.18116 2.05357 2.04823 2.12513 2.14970 2.00832 2.05962 1.99577 2.22777 1.91003 1.91554 1.99172 1.86701 1.87866 1.89656 1.97471 1.90693 1.90924 1.88701 1.92289 1.85933 2.15864 1.92005 2.20449 1.93037 1.89204 1.80105 1.94857 1.95908 1.92636 1.91087 1.93444 1.93696 1.88906 1.88808 1.90321 -0.00492 3.13369 -1.49697 0.64472 2.68771 1.40174 -1.73416 -1.71858 1.42871 -0.01438 3.12066 3.13631 -0.01184 -1.79653 2.44280 0.30949 1.33665 -0.70720 -2.84051 0.18474 -1.91841 2.33556 -2.94831 1.23172 -0.79749 0.08393 -3.06074 -3.05131 0.08720 -3.04379 -0.96113 1.15637 1.13099 -3.06953 -0.95203 -1.04264 1.04002 -3.12566 -0.00003 0.00002 -0.00005 -0.00004 0.00002 -0.00004 -0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00006 -0.00002 -0.00004 -0.00017 0.00014 0.00003 -0.00011 -0.00004 0.00015 -0.00003 0.00003 0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00007 0.00007 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00012 -0.00004 -0.00010 -0.00002 0.00000 0.00012 0.00000 0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00008 -0.00006 0.00001 -0.00002 0.00001 0.00017 -0.00012 -0.00006 -0.00008 -0.00008 0.00013 -0.00010 0.00012 0.00000 -0.00003 0.00010 -0.00007 -0.00009 0.00002 0.00009 0.00002 -0.00002 0.00000 0.00012 -0.00003 -0.00002 0.00000 -0.00002 -0.00004 0.00003 -0.00007 0.00000 -0.00002 0.00004 0.00001 0.00018 0.00005 0.00036 0.00041 0.00034 -0.00023 -0.00021 -0.00035 -0.00033 -0.00006 -0.00009 0.00005 0.00003 -0.00379 -0.00357 -0.00360 -0.00389 -0.00368 -0.00371 0.00028 0.00035 0.00023 0.00038 0.00046 0.00033 0.00073 0.00059 0.00075 0.00061 0.00076 0.00071 0.00068 0.00072 0.00068 0.00065 0.00079 0.00074 0.00071 -0.00009 0.00004 -0.00005 -0.00006 0.00005 -0.00014 0.00000 0.00004 -0.00007 0.00005 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00006 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00007 0.00007 -0.00006 -0.00001 -0.00015 0.00015 0.00000 0.00005 -0.00014 0.00009 0.00000 0.00005 0.00003 0.00006 0.00007 -0.00020 0.00004 -0.00007 0.00004 0.00016 -0.00002 -0.00016 0.00010 -0.00014 0.00004 -0.00009 -0.00004 -0.00004 0.00004 0.00008 0.00005 -0.00005 0.00007 0.00002 0.00001 -0.00002 -0.00003 -0.00022 -0.00005 0.00002 -0.00002 -0.00001 0.00258 0.00264 0.00257 0.00263 0.00011 0.00004 0.00006 -0.00001 0.00017 0.00008 0.00029 0.00022 0.00012 0.00033 -0.00164 -0.00183 -0.00161 -0.00169 -0.00187 -0.00166 -0.00165 -0.00146 -0.00158 -0.00139 -0.00034 -0.00032 -0.00030 -0.00025 -0.00023 -0.00020 -0.00040 -0.00038 -0.00036 -0.00013 0.00008 -0.00004 -0.00010 0.00018 -0.00018 -0.00009 0.00003 -0.00007 0.00017 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00006 0.00002 -0.00007 -0.00014 0.00013 0.00001 0.00022 -0.00025 0.00003 -0.00008 -0.00003 0.00016 -0.00005 0.00019 -0.00020 0.00001 0.00003 -0.00003 0.00007 0.00000 -0.00007 0.00012 -0.00016 0.00004 0.00002 -0.00008 -0.00007 0.00004 0.00006 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00004 0.00001 0.00038 0.00038 0.00033 0.00235 0.00243 0.00222 0.00230 0.00005 -0.00005 0.00011 0.00002 -0.00361 -0.00349 -0.00332 -0.00367 -0.00355 -0.00338 -0.00136 -0.00148 -0.00139 -0.00130 -0.00142 -0.00132 -0.00092 -0.00088 -0.00083 -0.00079 0.00041 0.00039 0.00039 0.00047 0.00045 0.00045 0.00038 0.00036 0.00036 2.62594 2.82811 2.37557 2.43347 2.43140 2.82903 2.58978 2.86389 2.85784 2.81290 2.09303 2.08770 2.08040 2.07457 2.09425 2.09085 2.89243 2.08633 2.08074 2.08957 2.08493 2.08385 2.04110 2.18122 2.05359 2.04816 2.12499 2.14983 2.00833 2.05984 1.99552 2.22780 1.90995 1.91551 1.99188 1.86696 1.87885 1.89636 1.97472 1.90696 1.90921 1.88708 1.92288 1.85926 2.15875 1.91989 2.20454 1.93039 1.89196 1.80098 1.94860 1.95915 1.92638 1.91085 1.93444 1.93698 1.88905 1.88810 1.90319 -0.00496 3.13369 -1.49659 0.64511 2.68804 1.40409 -1.73172 -1.71636 1.43100 -0.01433 3.12061 3.13642 -0.01182 -1.80015 2.43931 0.30617 1.33298 -0.71075 -2.84389 0.18338 -1.91989 2.33418 -2.94961 1.23031 -0.79881 0.08301 -3.06162 -3.05215 0.08641 -3.04338 -0.96074 1.15676 1.13147 -3.06908 -0.95158 -1.04225 1.04039 -3.12530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000035 0.007678 0.001577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.738753e-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 R22 1 1 2 3 4 5 6 6 6 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 5 5 7 7 8 9 10 13 14 15 16 17 18 12 19 20 21 22 23 1.3897 1.4965 1.2571 1.2878 1.2866 1.4972 1.3705 1.5155 1.5123 1.4884 1.1076 1.1047 1.1009 1.0978 1.1082 1.1064 1.5306 1.104 1.1011 1.1058 1.1033 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 3 3 4 7 7 8 5 5 6 6 6 6 13 13 14 6 6 6 16 16 17 1 1 2 1 1 1 12 12 19 11 11 11 21 21 22 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 4 7 7 8 9 9 6 10 10 13 14 15 14 15 15 16 17 18 17 18 18 2 7 7 12 19 20 19 20 20 21 22 23 22 23 23 116.9442 124.9715 117.6611 117.355 121.7609 123.1689 115.0684 118.0076 114.3494 127.6421 109.4365 109.7523 114.117 106.9719 107.6392 108.6651 113.1428 109.2591 109.3915 108.1176 110.1733 106.5319 123.6808 110.0107 126.3082 110.6021 108.4058 103.1925 111.6446 112.2473 110.3725 109.4849 110.8353 110.9798 108.2351 108.1792 109.0457 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 10 10 10 3 3 4 4 8 8 9 9 7 7 7 9 9 9 7 7 7 8 8 8 5 5 6 6 1 1 1 19 19 19 20 20 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 10 10 11 11 11 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 2 7 12 19 20 6 10 6 10 5 10 5 10 13 14 15 13 14 15 16 17 18 16 17 18 1 2 1 2 21 22 23 21 22 23 21 22 -0.2819 179.5471 -85.77 36.9399 153.9946 80.3139 -99.3598 -98.4674 81.8588 -0.8241 178.8005 179.6972 -0.6781 -102.9338 139.9624 17.7326 76.5844 -40.5194 -162.7492 10.585 -109.9169 133.8179 -168.9256 70.5725 -45.6928 4.8088 -175.3677 -174.8275 4.996 -174.3964 -55.0686 66.2554 64.8011 -175.8712 -54.5472 -59.7387 59.589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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-12.4623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:12,8,9,11,6,7,10,5,2,3,4,1/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:23OO1O1O1NC3C3CCC3CCHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s6;s1s2s7;s1;s11;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334329 0.000000 3.208513 4.494193 0.000000 3.025703 4.319370 2.283174 0.000000 2.584326 3.710011 1.287791 1.286551 0.000000 3.681120 3.072018 3.130561 3.261940 2.459021 0.000000 2.358424 2.451874 2.385372 2.380511 1.497153 1.370500 0.000000 4.852282 4.579232 3.246969 3.524135 2.871516 1.515490 2.522206 0.000000 4.457779 2.981193 4.541951 4.638632 3.887406 1.512344 2.536415 2.554620 0.000000 1.389653 1.257118 3.313586 3.163311 2.508874 2.566192 1.488433 3.944058 3.108202 0.000000 1.496529 2.779883 4.603840 4.378814 4.070695 4.997246 3.756157 6.275970 5.507179 2.460775 0.000000 2.488867 3.349329 5.063377 5.454122 4.860874 5.610885 4.480843 6.891293 5.989671 3.229044 1.530630 0.000000 5.360303 5.081273 3.409765 4.291167 3.428409 2.154203 3.127619 1.107596 2.945907 4.482013 6.760611 7.157574 0.000000 5.675310 5.115225 4.309891 4.236437 3.802987 2.156108 3.332794 1.104745 2.681629 4.656505 7.052213 7.745868 1.778083 0.000000 4.836540 5.051445 2.793125 2.881721 2.464542 2.207292 2.712097 1.100906 3.508149 4.195747 6.320183 7.041057 1.782624 1.791906 0.000000 4.084287 2.192322 4.862756 4.965622 4.189163 2.190307 2.704440 3.508606 1.097818 2.706383 4.893678 5.273539 3.857311 3.753617 4.373006 0.000000 5.086636 3.535862 5.269176 4.948801 4.448817 2.149649 3.183252 2.893777 1.108228 3.745986 6.100601 6.757304 3.490118 2.613386 3.786973 1.786069 0.000000 5.286891 3.853678 4.946331 5.411857 4.535133 2.149997 3.313232 2.707712 1.106421 3.981974 6.342482 6.635331 2.698788 2.759465 3.786186 1.807522 1.774865 0.000000 2.121759 2.466522 5.323994 4.809476 4.594221 5.110111 4.010039 6.492666 5.376896 2.585002 1.104037 2.192793 7.065568 7.134473 6.640699 4.655628 5.828608 6.284289 0.000000 2.050393 3.767237 4.866326 4.420847 4.362032 5.700758 4.379908 6.857752 6.374408 3.274680 1.101082 2.198038 7.392767 7.649594 6.738812 5.853134 6.911230 7.243294 1.810431 0.000000 3.441117 4.168234 6.122168 6.395595 5.901407 6.656173 5.530166 7.968440 6.949483 4.208931 2.166711 1.105760 8.252790 8.796527 8.117119 6.158503 7.669014 7.609033 2.559226 2.533764 0.000000 2.715170 4.016133 4.648080 5.382212 4.714047 5.764208 4.603300 6.887474 6.333423 3.614692 2.182061 1.103294 7.047023 7.837418 6.941464 5.746786 7.187454 6.888906 3.107623 2.552103 1.789823 0.000000 2.805956 2.886095 5.185209 5.743945 4.983114 5.249719 4.315733 6.593177 5.397899 3.060882 2.183454 1.102724 6.779179 7.401854 6.909548 4.589432 6.214281 5.948557 2.515716 3.111837 1.788729 1.796464 0.000000 1.3067761 0.6575946 0.4982679 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 22863 LenC2= 4192 LenP2D= 14329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.47D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -627.692356880296 -627.774581463648 -0.082224583352 -627.758111221367 0.016470242280 -626.091570800336 1.666540421031 -626.091681829485 -0.000111029149 -625.567748854198 0.523932975287 -624.985089504401 0.582659349797 -617.329736888734 7.655352615667 -627.755114824399 -10.425377935666 -627.666047642920 0.089067181479 -627.890600342912 -0.224552699992 -628.007279280584 -0.116678937672 -628.079780324695 -0.072501044111 -628.106100711199 -0.026320386504 -628.107108958323 -0.001008247124 -628.107286875036 -0.000177916714 -628.107300983182 -0.000014108145 -628.107305069199 -0.000004086017 -628.107306159027 -0.000001089828 -628.107306361556 -0.000000202529 -628.107306401689 -0.000000040133 -628.107306402590 -0.000000000900 -628.107306402722 -0.000000000133 -628.107306402734 -0.000000000012 -628.107306403 24 6.262739877952e+02 -2.969379656887e+03 9.657613431751e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.80860936e-01 1.19699204e+00 -2.08227146e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004729586 -0.011669917 0.015431168 0.009183198 0.042751549 -0.052870944 0.069874955 -0.054900088 -0.051608208 -0.055501231 -0.033877699 0.072629122 -0.012674989 0.071809301 -0.014409515 -0.001253911 -0.006688056 -0.000111404 0.000276690 0.015256361 -0.005099214 -0.018867955 -0.013850150 0.016117539 0.008019873 0.021194116 -0.017158971 -0.008252815 -0.034142585 0.037204610 0.003704622 0.002677838 0.011725369 0.003363307 -0.006791386 -0.009814019 -0.000020782 -0.001658222 -0.002870333 0.000893027 0.005165834 -0.003128756 0.000867916 0.002293091 -0.005469329 -0.002720853 -0.002058109 0.005302221 -0.000528399 0.001083411 0.003912506 -0.004433304 -0.003327182 0.002153481 0.002789733 0.000396631 -0.000174464 0.005477019 0.003159776 -0.004735662 0.005711238 0.002318059 0.001074406 -0.000183100 -0.001521758 0.003483138 -0.000994651 0.002379183 -0.001582742 0.072629122 0.022794598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -628.130956894900 -628.130989079858 -0.000032184958 -628.130988663527 0.000000416332 -628.130989073754 -0.000000410227 -628.130988867898 0.000000205855 -628.130989444081 -0.000000576182 -628.130989476356 -0.000000032276 -628.130989476441 -0.000000000085 -628.130989476440 0.000000000000 -628.130989476446 -0.000000000005 -628.130989476 10 6.253332706908e+02 -2.933895472322e+03 9.486956042827e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 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 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 -18.818150 -18.807441 -18.807235 -18.775334 -14.214125 -10.052022 -9.977718 -9.970376 -9.965608 -9.918477 -9.909754 -9.899731 -1.115141 -1.022159 -0.959635 -0.944761 -0.798543 -0.728182 -0.699885 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13240 0.85928 0.95060 0.90237 0.98713 1.19238 1.23682 0.17670 0.38205 0.44550 1.13253 0.85915 0.97519 0.86260 1.28998 1.04521 1.04110 0.43543 0.24539 0.36592 1.13279 0.85877 0.99495 0.92781 1.02053 1.04629 1.21024 0.35685 0.26879 0.36400 1.13279 0.85876 0.99590 0.92522 1.01989 1.37599 0.88012 0.35683 0.45433 0.17549 1.15968 0.83052 0.89228 0.67293 0.96090 0.98756 0.95150 0.30903 0.14360 0.07968 1.17454 0.81396 0.76722 0.40159 0.90950 0.87106 0.73539 -0.05891 -0.04893 0.09936 1.17433 0.81386 0.75805 0.41146 0.92757 0.78313 0.87456 0.01564 -0.01377 0.16029 1.17418 0.81432 0.72399 0.73977 0.87754 0.92523 0.93626 0.15509 0.18832 0.23317 1.17417 0.81431 0.72290 0.74661 0.96657 0.87046 0.90611 0.25577 0.14445 0.18913 1.17457 0.81389 0.80243 0.21527 0.86878 0.83054 0.76242 0.07762 0.08138 0.15368 1.17445 0.81418 0.75287 0.60745 0.67065 0.96325 0.93725 0.05297 0.16335 0.11802 1.17422 0.81441 0.72774 0.67626 0.91633 0.93490 0.86886 0.19911 0.22221 0.12943 0.50191 0.24475 0.50621 0.25894 0.50915 0.23336 0.50270 0.19846 0.50291 0.25468 0.50569 0.26530 0.51027 0.25430 0.51507 0.25172 0.50666 0.27284 0.50786 0.25635 0.50850 0.24393 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 O O O O N C C C C C C C H H H H H H H H H H H -0.265243 -0.252501 -0.181013 -0.175308 0.012323 0.335238 0.094898 -0.767870 -0.790461 0.219413 -0.254441 -0.663464 0.253336 0.234849 0.257489 0.298846 0.242411 0.229002 0.235430 0.233215 0.220499 0.235786 0.247568 0.00000 -2.35252767e-01 8.80947278e-01 -7.00561659e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5980 2.2391 -1.7806 2.9227 -49.5816 -80.5291 -76.5711 -4.2576 2.6333 4.0599 19.3123 -11.6352 -7.6771 -4.2576 2.6333 4.0599 7.4139 -1.6698 -111.3747 -7.4091 1.7323 -23.2113 2.2078 5.3810 -34.6629 1.1537 -1715.1568 -733.2728 -516.2711 -11.5916 54.4379 -47.6929 137.7456 56.8340 141.6568 -427.7893 -387.7709 -199.0194 42.2263 16.6243 -7.1914 0 -628.1309895 4.819E-9 2.635E-5 14.3582253,-8.6504751,-5.7077502,-3.1653871,1.9577747,3.0184099 C01 [X(C7H11N1O4)] -0.2352528 0.8809473 -0.7005617 @ -0.000051050 0.000009210 -0.000026269 0.000014975 -0.000048133 0.000016212 0.000014666 0.000051487 0.000000294 -0.000015833 0.000044468 0.000025249 -0.000009399 -0.000051917 -0.000031387 0.000042462 0.000076570 -0.000022796 -0.000058296 -0.000035923 0.000003503 0.000040563 -0.000027062 -0.000007893 0.000012389 -0.000039573 -0.000038583 0.000044332 0.000039549 -0.000005058 0.000050028 0.000010999 -0.000012080 -0.000009307 -0.000007086 0.000030869 0.000012077 0.000006890 -0.000013349 0.000001833 -0.000034337 0.000030664 -0.000013983 -0.000014432 0.000032240 -0.000012857 -0.000008954 0.000012952 -0.000021946 -0.000000619 0.000000254 -0.000023807 -0.000006346 0.000011284 -0.000002547 0.000007080 0.000000285 -0.000008097 0.000005043 0.000005614 -0.000007859 0.000016121 -0.000001770 0.000008082 0.000004980 -0.000002613 -0.000006427 0.000001985 -0.000007623 162.07919999999996 AuxInfo=1/0/N:12,8,9,11,6,7,10,5,2,3,4,1/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:23OO1O1O1NC3C3CCC3CCHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s6;s1s2s7;s1;s11;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000241627 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.07919999999996 0 1 AuxInfo=1/0/N:12,8,9,11,6,7,10,5,2,3,4,1/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:23OO1O1O1NC3C3CCC3CCHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s6;s1s2s7;s1;s11;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6907.inp" -scrdir="/scratch/" chk=000241627-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 000241627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 (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| 0.000141 0.000046 0.185629 0.035629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.216951e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 731.7356282928 142 332 142 46 46 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 23 23 23 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 0 162.07919999999996 AuxInfo=1/0/N:12,8,9,11,6,7,10,5,2,3,4,1/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:23OO1O1O1NC3C3CCC3CCHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s6;s1s2s7;s1;s11;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334328 0.000000 3.208513 4.494192 0.000000 3.025703 4.319370 2.283174 0.000000 2.584327 3.710011 1.287791 1.286551 0.000000 3.681120 3.072018 3.130561 3.261940 2.459021 0.000000 2.358425 2.451874 2.385372 2.380512 1.497153 1.370500 0.000000 4.852283 4.579231 3.246968 3.524135 2.871516 1.515490 2.522206 0.000000 4.457779 2.981193 4.541950 4.638631 3.887406 1.512343 2.536414 2.554619 0.000000 1.389653 1.257118 3.313586 3.163312 2.508875 2.566192 1.488433 3.944058 3.108202 0.000000 1.496529 2.779883 4.603840 4.378814 4.070695 4.997246 3.756157 6.275970 5.507179 2.460775 0.000000 2.488867 3.349329 5.063377 5.454122 4.860874 5.610885 4.480843 6.891293 5.989671 3.229044 1.530630 0.000000 5.360303 5.081273 3.409765 4.291167 3.428409 2.154203 3.127619 1.107595 2.945907 4.482014 6.760611 7.157574 0.000000 5.675311 5.115225 4.309891 4.236438 3.802987 2.156108 3.332794 1.104746 2.681628 4.656505 7.052214 7.745868 1.778084 0.000000 4.836540 5.051445 2.793124 2.881721 2.464541 2.207292 2.712097 1.100907 3.508148 4.195747 6.320183 7.041057 1.782624 1.791907 0.000000 4.084287 2.192322 4.862755 4.965622 4.189162 2.190307 2.704440 3.508606 1.097818 2.706383 4.893678 5.273538 3.857311 3.753617 4.373006 0.000000 5.086637 3.535862 5.269176 4.948802 4.448817 2.149650 3.183253 2.893777 1.108229 3.745987 6.100601 6.757304 3.490118 2.613386 3.786974 1.786069 0.000000 5.286891 3.853677 4.946331 5.411858 4.535133 2.149997 3.313232 2.707712 1.106421 3.981974 6.342483 6.635331 2.698788 2.759466 3.786187 1.807522 1.774865 0.000000 2.121759 2.466522 5.323994 4.809476 4.594221 5.110111 4.010039 6.492666 5.376896 2.585002 1.104038 2.192793 7.065568 7.134472 6.640699 4.655628 5.828608 6.284289 0.000000 2.050392 3.767236 4.866326 4.420847 4.362032 5.700758 4.379908 6.857752 6.374407 3.274679 1.101082 2.198039 7.392767 7.649593 6.738811 5.853134 6.911229 7.243293 1.810431 0.000000 3.441117 4.168234 6.122168 6.395595 5.901407 6.656174 5.530166 7.968440 6.949483 4.208931 2.166711 1.105760 8.252790 8.796527 8.117119 6.158503 7.669015 7.609034 2.559227 2.533764 0.000000 2.715169 4.016132 4.648080 5.382212 4.714048 5.764208 4.603300 6.887474 6.333422 3.614692 2.182061 1.103294 7.047023 7.837418 6.941464 5.746786 7.187454 6.888906 3.107624 2.552103 1.789823 0.000000 2.805955 2.886094 5.185209 5.743944 4.983114 5.249719 4.315732 6.593176 5.397898 3.060881 2.183453 1.102723 6.779179 7.401854 6.909547 4.589432 6.214281 5.948556 2.515716 3.111837 1.788729 1.796464 0.000000 C7H11NO4 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 0 162.07919999999996 AuxInfo=1/0/N:12,8,9,11,6,7,10,5,2,3,4,1/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:23OO1O1O1NC3C3CCC3CCHHHHHHHHHHH/rB:;;;s3s4;;s5s6;s6;s6;s1s2s7;s1;s11;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3067762 0.6575946 0.4982679 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= 22863 LenC2= 4192 LenP2D= 14329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.47D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -627.692265075053 -627.710891868013 -0.018626792960 -625.894632371746 1.816259496267 -627.853933776670 -1.959301404924 -628.061557780052 -0.207624003383 -627.929425838689 0.132131941364 -628.069769515521 -0.140343676833 -628.129527035889 -0.059757520368 -628.130459715879 -0.000932679990 -628.130922718116 -0.000463002237 -628.130929139225 -0.000006421109 -628.130986433403 -0.000057294178 -628.130939310736 0.000047122667 -628.130989197233 -0.000049886496 -628.130991880036 -0.000002682803 -628.130991993377 -0.000000113341 -628.130992080618 -0.000000087241 -628.130992094957 -0.000000014339 -628.130992095534 -0.000000000578 -628.130992095641 -0.000000000106 -628.130992095669 -0.000000000028 -628.130992096 21 6.253333302789e+02 -2.933895554970e+03 9.486956043024e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015701. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.13D-15 1.39D-09 XBig12= 2.10D+02 7.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.13D-15 1.39D-09 XBig12= 6.10D+02 6.36D+00. 69 vectors produced by pass 2 Test12= 6.13D-15 1.39D-09 XBig12= 2.22D+00 4.08D-01. 69 vectors produced by pass 3 Test12= 6.13D-15 1.39D-09 XBig12= 1.20D-03 4.44D-03. 46 vectors produced by pass 4 Test12= 6.13D-15 1.39D-09 XBig12= 9.41D-08 2.93D-05. 4 vectors produced by pass 5 Test12= 6.13D-15 1.39D-09 XBig12= 6.90D-12 2.81D-07. 1 vectors produced by pass 6 Test12= 6.13D-15 1.39D-09 XBig12= 1.09D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.808 10.318 102.056 4.649 -0.158 78.198 203.653 22.966 198.380 15.102 -0.565 193.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT801.500S 2018-01-15T17:31:29.000+01:00 -18.81815 -18.80745 -18.80724 -18.77534 -14.21413 -10.05203 -9.97770 -9.97035 -9.96561 -9.91847 -9.90975 -9.89973 -1.11514 -1.02216 -0.95964 -0.94476 -0.79854 -0.72818 -0.69988 -0.65543 -0.61575 -0.59847 -0.54886 -0.49463 -0.49199 -0.46954 -0.44952 -0.43110 -0.43011 -0.42029 -0.40913 -0.40345 -0.38299 -0.36945 -0.36549 -0.36312 -0.35323 -0.34109 -0.33384 -0.30579 -0.27672 -0.27521 -0.26587 -0.25933 -0.24132 -0.23028 -0.13199 -0.10205 0.00399 0.03827 0.05384 0.08466 0.08919 0.09895 0.10156 0.10911 0.12900 0.13904 0.14711 0.15132 0.15597 0.15716 0.17017 0.17686 0.18762 0.19370 0.20988 0.21201 0.22038 0.23186 0.23774 0.25009 0.26092 0.27025 0.27331 0.28204 0.29842 0.30641 0.31399 0.33869 0.34798 0.36326 0.36705 0.39871 0.42079 0.43166 0.44015 0.45453 0.47476 0.47696 0.51618 0.52772 0.55169 0.56347 0.59406 0.63167 0.64721 0.69050 0.71336 0.72843 0.73807 0.75809 0.79533 0.80671 0.83003 0.85336 0.86187 0.87122 0.89368 0.91960 0.94066 0.98548 1.00345 1.02959 1.05026 1.07145 1.08140 1.08809 1.09825 1.12183 1.14961 1.19002 1.24375 1.28590 1.30928 1.42071 1.65524 1.68389 1.69286 1.74331 22.29101 22.48099 22.53926 22.57892 22.60617 22.62235 22.70979 31.31284 41.48942 41.49871 41.52159 41.54055 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 O O O O N C C C C C C C H H H H H H H H H H H -0.265239 -0.252431 -0.181002 -0.175289 0.012227 0.335205 0.095125 -0.767823 -0.790531 0.219212 -0.254458 -0.663409 0.253307 0.234839 0.257479 0.298874 0.242418 0.229010 0.235437 0.233225 0.220494 0.235766 0.247565 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N C C C C C C C -0.265239 -0.252431 -0.181002 -0.175289 0.012227 0.335205 0.095125 -0.022198 -0.020229 0.219212 0.214204 0.040416 0.00000 1.47885549e-01 1.12521273e+00 1.84382539e-01 1.30807698e+02 1.03177286e+01 1.02055500e+02 4.64885925e+00 -1.57735147e-01 7.81982670e+01 -12.8342 -5.7235 0.0006 0.0012 0.0015 2.5210 9.3202 54.6023 59.6235 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 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 -11.4270 54.4967 59.6027 73.1503 90.8634 110.2405 114.7201 141.3988 190.1830 198.2623 221.4314 312.3524 317.7526 376.5834 380.0844 421.3223 432.1687 485.6809 567.5925 652.6873 711.9632 746.7719 753.7089 806.9189 818.9136 917.9754 958.2444 970.7868 993.4101 1026.6361 1082.1877 1094.7447 1097.8556 1158.3993 1209.9632 1240.6107 1268.9264 1279.6139 1357.7429 1385.5488 1389.7203 1392.5533 1399.6782 1446.6956 1451.3339 1459.5131 1462.8374 1472.8392 1483.1305 1484.9942 1611.4126 1646.6464 2975.5911 2984.8649 2995.6633 3034.3645 3047.9340 3064.5138 3091.4130 3098.5517 3114.3228 3124.7093 3136.9860 8.3527 4.5404 3.0570 1.1365 4.7935 1.1583 3.0011 2.5091 2.8440 6.4345 1.3599 2.9832 4.2639 3.7810 6.0552 3.8501 3.0126 3.1424 7.1446 8.0514 6.8734 9.8758 4.3704 3.0380 1.4957 2.9413 1.2961 1.3874 3.2425 4.7458 1.7120 2.1515 2.1107 1.6787 5.2292 10.7982 4.7234 1.1333 1.2830 5.5469 1.3260 1.2414 1.1900 1.0721 1.1063 1.0896 1.0484 1.0683 1.0629 1.0529 8.8093 6.2817 1.0404 1.0398 1.0361 1.0601 1.0949 1.0945 1.0975 1.1026 1.0993 1.1064 1.0974 0.0006 0.0079 0.0064 0.0036 0.0233 0.0083 0.0233 0.0296 0.0606 0.1490 0.0393 0.1715 0.2537 0.3159 0.5154 0.4027 0.3315 0.4367 1.3561 2.0208 2.0528 3.2449 1.4628 1.1655 0.5910 1.4603 0.7012 0.7703 1.8854 2.9471 1.1813 1.5192 1.4989 1.3272 4.5106 9.7920 4.4810 1.0933 1.3936 6.2740 1.5088 1.4183 1.3736 1.3220 1.3730 1.3675 1.3218 1.3653 1.3775 1.3680 13.4773 10.0353 5.4274 5.4581 5.4784 5.7511 5.9926 6.0561 6.1795 6.2371 6.2819 6.3647 6.3629 1.1862 2.7438 2.9615 0.4447 0.3335 0.6943 0.1106 2.4903 2.9038 0.7642 0.8539 12.0450 4.7377 4.4448 4.5624 4.4913 2.2840 0.7671 5.3817 6.9004 23.7424 6.8128 3.4387 3.4059 3.2055 7.1607 0.7793 11.5142 1.7236 127.7105 7.1504 134.1450 97.6824 30.8683 197.1792 115.6931 27.7471 4.5314 2.3753 146.4477 61.4741 15.8025 41.4607 29.7940 35.6374 14.4322 12.9475 3.5934 28.5967 20.0199 140.3228 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