Gaussian 09 GINC-KIMIK2030 CBGUSER 000180148 EM64L-G09RevD.01 6-Oct-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 229.10996099999988 0 1 AuxInfo=1/0/N:13,11,10,12,14,8,9,7,6,3,4,5,2,1/E:(10,11)/CRV:1.3,3.3,4.3,5.3,7.2,9.1,12.1,13.4/rA:22SP4OOO1O1NNN2C3CC3C3C3HHHHHHHH/rB:s1;s2;s2;s2;;;;;;s1s10;s7s8s10;s9s10;s6s7s9;s11;s11;s13;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20925.inp" -scrdir="/scratch/" chk=000180148.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 000180148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 31 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 1 0 0 0 0 2 2 2 0 0 0 0 0 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 (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 2 2 3 4 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 2 11 3 4 5 21 22 14 12 14 18 12 19 20 13 14 11 12 13 15 16 17 2.0573 1.8651 1.641 1.6533 1.4821 1.0043 0.9895 1.2043 1.3928 1.4851 1.0257 1.3963 1.0271 1.0159 1.3271 1.3975 1.4722 1.4142 1.4271 1.1067 1.1121 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 12 12 14 12 12 19 13 11 11 12 1 1 1 10 10 15 7 7 8 9 9 10 6 6 7 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 11 3 4 5 4 5 5 21 22 14 18 18 19 20 20 14 12 13 13 10 15 16 15 16 16 8 10 10 10 17 17 7 9 9 102.2818 100.8756 107.1961 116.0101 96.3641 119.0438 114.7506 115.9676 119.0525 122.4936 120.6011 116.8359 116.2479 117.5558 109.9755 120.8521 123.1027 119.1408 117.7493 110.4828 109.3546 103.4083 114.3756 112.2459 106.3314 117.8609 118.1396 123.8517 124.7619 115.9256 119.3099 115.1018 128.918 115.9715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 2 2 2 1 4 5 1 3 5 14 14 18 18 12 12 18 18 19 19 20 20 14 14 13 13 12 12 12 13 13 13 11 11 13 13 11 11 12 12 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 2 2 2 11 11 11 3 3 3 4 4 4 12 12 12 12 14 14 14 14 12 12 12 12 13 13 14 14 11 11 11 11 11 11 12 12 12 12 13 13 13 13 3 4 5 10 15 16 21 21 21 22 22 22 8 10 8 10 6 9 6 9 7 10 7 10 10 17 6 7 1 15 16 1 15 16 7 8 7 8 9 17 9 17 -147.5176 112.2516 -17.4405 -55.9177 70.8215 -176.2163 -120.7886 -11.8627 111.0797 -103.8598 152.6519 26.5432 174.3649 -1.3891 -2.5077 -178.2617 -178.8161 2.16 -1.8327 179.1434 155.4018 -29.1072 22.014 -162.4949 0.8058 -179.7821 179.3272 -1.8088 107.9719 -15.9221 -137.1786 -73.0301 163.0759 41.8194 179.2654 3.786 0.2543 -175.2251 -178.9958 1.6106 0.0558 -179.3378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 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= 5886 NPrTT= 29236 LenC2= 5364 LenP2D= 17398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.79D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00836 0.01019 0.01139 0.01268 0.01494 0.01629 0.01764 0.01859 0.02041 0.02127 0.02235 0.02467 0.05672 0.05913 0.07850 0.08332 0.10419 0.12158 0.13028 0.13358 0.14438 0.15240 0.15350 0.15910 0.16004 0.16013 0.16164 0.17999 0.19260 0.19648 0.21345 0.22913 0.23839 0.23981 0.24926 0.25372 0.26939 0.32381 0.32827 0.33161 0.33358 0.34393 0.36526 0.40014 0.40449 0.42513 0.43270 0.43488 0.44035 0.45400 0.45961 0.46503 0.47236 0.48075 0.49663 0.58551 0.72508 1.00720 1.51490 RFO step: Lambda=-4.99463551D-07. 1 2 3 0.00257070 0.00000631 0.00000000 0.00000220 0.00000069 0.00000069 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 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 4.22225 3.81576 3.22926 3.27387 3.02504 1.87787 1.87152 2.37778 2.61012 2.75461 1.93791 2.57904 1.97173 1.92732 2.53790 2.64397 2.78734 2.69920 2.70529 2.08097 2.07933 2.07933 1.71825 1.87256 1.91227 1.95924 1.67261 2.01879 2.00565 1.99058 2.04032 2.19411 2.10737 1.98156 2.13889 2.09846 2.04385 2.05957 2.15050 2.10649 2.02553 2.00851 1.80452 1.73183 2.01136 1.96456 1.91753 2.07175 2.03449 2.17695 2.22480 2.00926 2.04908 2.05038 2.20516 2.02763 -1.93741 2.54948 0.29903 -1.86648 0.34210 2.31633 -2.39223 -0.42692 1.68948 -1.26747 3.08375 0.95724 -3.12347 0.01973 -0.00084 -3.14082 3.13474 -0.00437 0.01092 -3.12818 2.99797 -0.14538 -0.07395 3.06589 -0.00024 -3.13118 3.13850 -0.00584 1.59349 -0.50477 -2.72246 -1.58862 2.59630 0.37861 3.07909 -0.06078 -0.02372 3.11959 -3.08811 0.04263 0.01576 -3.13670 0.00003 -0.00003 0.00005 0.00006 0.00015 -0.00001 0.00000 -0.00003 -0.00004 0.00006 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00004 -0.00002 -0.00006 0.00001 0.00000 0.00001 -0.00001 -0.00022 0.00014 -0.00019 -0.00002 0.00000 -0.00008 0.00014 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00008 0.00008 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00002 0.00008 0.00002 -0.00010 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00003 0.00004 0.00001 0.00007 0.00005 0.00003 0.00010 -0.00006 0.00007 0.00004 -0.00007 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00005 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00066 -0.00177 -0.00003 -0.00008 0.00001 0.00000 0.00003 -0.00006 -0.00003 -0.00002 -0.00001 0.00001 -0.00028 -0.00004 0.00000 -0.00005 0.00000 -0.00011 -0.00004 0.00007 0.00010 0.00000 0.00009 0.00087 -0.00054 -0.00086 -0.00009 -0.00053 0.00127 -0.00003 0.00021 -0.00011 0.00013 -0.00002 0.00039 -0.00001 -0.00021 0.00004 -0.00003 0.00002 0.00000 0.00001 0.00033 0.00033 0.00034 -0.00046 -0.00052 -0.00001 0.00011 -0.00011 -0.00006 0.00002 0.00004 -0.00004 0.00001 0.00003 0.00253 0.00247 0.00189 -0.00182 -0.00113 -0.00148 0.00111 0.00070 0.00193 0.00083 0.00005 0.00021 -0.00016 -0.00022 -0.00043 -0.00049 -0.00140 -0.00087 -0.00114 -0.00061 0.00316 0.00323 0.00022 0.00028 -0.00026 -0.00003 0.00164 0.00106 -0.00231 -0.00304 -0.00219 -0.00265 -0.00339 -0.00254 0.00068 0.00061 0.00101 0.00095 -0.00052 -0.00076 -0.00085 -0.00108 0.00043 -0.00049 0.00010 0.00008 0.00009 -0.00002 -0.00003 0.00003 -0.00005 0.00010 0.00000 0.00003 0.00003 0.00005 0.00002 -0.00007 0.00026 -0.00006 0.00000 0.00002 -0.00002 0.00000 0.00007 0.00037 -0.00076 0.00029 0.00002 -0.00022 0.00023 -0.00008 -0.00001 0.00004 -0.00002 -0.00003 -0.00009 0.00010 -0.00003 0.00001 0.00007 -0.00002 -0.00005 0.00007 0.00019 0.00048 -0.00023 -0.00020 -0.00019 0.00004 0.00001 -0.00006 0.00005 0.00000 -0.00004 0.00001 0.00007 -0.00007 0.00031 0.00043 0.00051 -0.00002 -0.00012 -0.00012 0.00253 0.00181 0.00200 -0.00078 -0.00100 -0.00085 0.00041 0.00094 0.00016 0.00068 -0.00071 -0.00078 -0.00047 -0.00054 0.00037 -0.00020 0.00076 0.00019 0.00052 -0.00042 -0.00005 0.00003 -0.00071 -0.00083 -0.00019 -0.00066 -0.00078 -0.00014 -0.00031 0.00025 -0.00036 0.00020 -0.00041 0.00056 -0.00036 0.00061 0.00108 -0.00226 0.00007 0.00000 0.00010 -0.00002 0.00000 -0.00003 -0.00007 0.00008 -0.00001 0.00005 -0.00025 0.00001 0.00002 -0.00012 0.00025 -0.00017 -0.00004 0.00010 0.00008 -0.00001 0.00016 0.00123 -0.00131 -0.00057 -0.00007 -0.00075 0.00150 -0.00010 0.00019 -0.00007 0.00012 -0.00005 0.00030 0.00008 -0.00024 0.00005 0.00004 0.00000 -0.00005 0.00008 0.00051 0.00080 0.00011 -0.00066 -0.00071 0.00003 0.00013 -0.00016 -0.00001 0.00002 0.00000 -0.00003 0.00007 -0.00004 0.00284 0.00290 0.00240 -0.00183 -0.00125 -0.00160 0.00365 0.00251 0.00394 0.00005 -0.00095 -0.00064 0.00026 0.00072 -0.00027 0.00019 -0.00211 -0.00165 -0.00161 -0.00115 0.00353 0.00303 0.00098 0.00048 0.00027 -0.00045 0.00160 0.00109 -0.00301 -0.00388 -0.00238 -0.00331 -0.00417 -0.00268 0.00037 0.00086 0.00065 0.00114 -0.00093 -0.00020 -0.00121 -0.00047 4.22333 3.81351 3.22933 3.27387 3.02513 1.87785 1.87152 2.37776 2.61004 2.75469 1.93790 2.57909 1.97148 1.92733 2.53792 2.64385 2.78759 2.69903 2.70525 2.08106 2.07941 2.07933 1.71841 1.87379 1.91097 1.95868 1.67254 2.01804 2.00715 1.99048 2.04052 2.19404 2.10749 1.98151 2.13919 2.09854 2.04362 2.05962 2.15055 2.10649 2.02548 2.00859 1.80504 1.73264 2.01147 1.96390 1.91682 2.07178 2.03461 2.17679 2.22479 2.00928 2.04908 2.05035 2.20524 2.02759 -1.93457 2.55239 0.30143 -1.86831 0.34085 2.31473 -2.38858 -0.42441 1.69342 -1.26742 3.08281 0.95660 -3.12321 0.02045 -0.00111 -3.14063 3.13263 -0.00601 0.00931 -3.12934 3.00150 -0.14235 -0.07297 3.06637 0.00003 -3.13163 3.14009 -0.00475 1.59048 -0.50865 -2.72485 -1.59193 2.59213 0.37593 3.07946 -0.05992 -0.02307 3.12073 -3.08904 0.04243 0.01455 -3.13717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000051 0.008288 0.002570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.368329e-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 2 2 3 4 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 2 11 3 4 5 21 22 14 12 14 18 12 19 20 13 14 11 12 13 15 16 17 2.2343 2.0192 1.7088 1.7325 1.6008 0.9937 0.9904 1.2583 1.3812 1.4577 1.0255 1.3648 1.0434 1.0199 1.343 1.3991 1.475 1.4284 1.4316 1.1012 1.1003 1.1003 -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 = 0.0001|-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 = -0.0001|-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 2 1 1 1 3 3 4 2 2 12 12 14 12 12 19 13 11 11 12 1 1 1 10 10 15 7 7 8 9 9 10 6 6 7 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 11 3 4 5 4 5 5 21 22 14 18 18 19 20 20 14 12 13 13 10 15 16 15 16 16 8 10 10 10 17 17 7 9 9 98.4483 107.2898 109.5653 112.2563 95.8333 115.6682 114.9154 114.0517 116.9019 125.7135 120.7435 113.5352 122.5493 120.2326 117.1043 118.0046 123.2149 120.6931 116.0544 115.079 103.3915 99.2268 115.2423 112.5608 109.8664 118.7023 116.5674 124.7303 127.4714 115.1222 117.4037 117.4784 126.3466 116.1748 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-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 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 11 11 11 2 2 2 1 4 5 1 3 5 14 14 18 18 12 12 18 18 19 19 20 20 14 14 13 13 12 12 12 13 13 13 11 11 13 13 11 11 12 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 2 2 2 11 11 11 3 3 3 4 4 4 12 12 12 12 14 14 14 14 12 12 12 12 13 13 14 14 11 11 11 11 11 11 12 12 12 12 13 13 13 3 4 5 10 15 16 21 21 21 22 22 22 8 10 8 10 6 9 6 9 7 10 7 10 10 17 6 7 1 15 16 1 15 16 7 8 7 8 9 17 9 -111.0053 146.0747 17.133 -106.9412 19.6008 132.716 -137.0645 -24.4609 96.8 -72.6205 176.6861 54.846 -178.9615 1.1306 -0.048 -179.9559 179.6074 -0.2501 0.6259 -179.2316 171.7708 -8.3294 -4.2371 175.6627 -0.0137 -179.4036 179.8226 -0.3344 91.3004 -28.9212 -155.9856 -91.0211 148.7573 21.6929 176.419 -3.4827 -1.3589 178.7393 -176.9355 2.4423 0.9027 -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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 229.10996099999988 AuxInfo=1/0/N:13,11,10,12,14,8,9,7,6,3,4,5,2,1/E:(10,11)/CRV:1.3,3.3,4.3,5.3,7.2,9.1,12.1,13.4/rA:22SP4OOO1O1NNN2C3CC3C3C3HHHHHHHH/rB:s1;s2;s2;s2;;;;;;s1s10;s7s8s10;s9s10;s6s7s9;s11;s11;s13;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057280 0.000000 2.863398 1.640955 0.000000 2.996181 1.653336 2.455141 0.000000 3.017159 1.482099 2.692725 2.642340 0.000000 6.427401 6.163694 7.756157 5.765349 5.747074 0.000000 4.872784 4.500366 6.125162 4.646224 3.791026 2.274539 0.000000 4.195393 3.741902 5.152323 4.691266 2.594969 4.660535 2.388944 0.000000 4.555367 4.910119 6.466426 4.651483 4.933149 2.349073 2.444673 4.239646 0.000000 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74109 1.22727 0.97837 1.00727 1.08500 0.84826 1.79718 1.79783 1.80174 0.21062 0.21050 0.20961 0.69073 0.69754 0.75205 0.52723 0.65371 0.67928 0.74222 1.22737 0.95255 1.02843 1.03518 0.28977 1.83107 1.83462 1.83030 0.16480 0.16345 0.16472 0.58203 0.62166 0.57888 0.25725 0.28466 0.31686 1.13228 0.85958 0.93055 0.94654 1.02764 1.30187 1.14538 0.31855 0.55734 0.44499 1.13224 0.85964 0.92642 0.93648 1.16961 1.26818 1.04730 0.47725 0.54432 0.32897 1.13250 0.85921 0.94933 0.99565 1.15576 1.06184 1.19022 0.45915 0.33942 0.49235 1.13243 0.85926 0.97344 0.82131 1.05949 1.29009 1.06967 0.29614 0.39942 0.28314 1.15924 0.83102 0.83086 0.75837 1.06444 0.98574 1.04173 0.30257 0.23777 0.26467 1.15916 0.83118 0.82786 0.77448 1.09141 0.94848 1.08507 0.34540 0.15924 0.36402 1.15969 0.83039 0.88494 0.71661 0.94124 1.04303 0.96725 0.16883 0.14851 0.13891 1.17414 0.81423 0.73518 0.32666 0.89496 0.88274 0.89445 0.15964 -0.15166 0.00515 1.17426 0.81416 0.71037 0.87306 0.80705 0.95445 0.91162 0.11870 0.34402 0.16511 1.17449 0.81405 0.77825 0.25640 0.80270 0.91593 0.79721 0.04326 0.03523 0.04719 1.17446 0.81406 0.77035 0.52678 0.79039 0.96520 0.81712 0.13657 0.18642 0.15529 1.17450 0.81426 0.79459 0.20856 0.82337 0.85114 0.83296 0.13035 0.24124 0.12098 0.50798 0.19907 0.50166 0.18811 0.51173 0.24252 0.48647 0.18988 0.48119 0.17380 0.49807 0.19633 0.45321 0.12457 0.46087 0.12478 -3.5067 -3.1132 -2.5002 5.3141 -112.9325 -91.4721 -98.2791 -5.9154 -19.2444 -5.2824 -12.0380 9.4225 2.6155 -5.9154 -19.2444 -5.2824 66.1769 -37.5910 -4.7692 64.7316 -12.9878 6.7897 10.3574 -5.5314 -3.0999 -9.5745 -2805.2619 -662.8088 -824.0478 14.3803 -578.5865 10.4869 14.8771 -322.7048 20.4159 -641.0810 -725.2866 -267.5553 -3.5679 -83.8795 41.9979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.10996099999988 AuxInfo=1/0/N:13,11,10,12,14,8,9,7,6,3,4,5,2,1/E:(10,11)/CRV:1.3,3.3,4.3,5.3,7.2,9.1,12.1,13.4/rA:22SP4OOO1O1NNN2C3CC3C3C3HHHHHHHH/rB:s1;s2;s2;s2;;;;;;s1s10;s7s8s10;s9s10;s6s7s9;s11;s11;s13;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234319 0.000000 3.190904 1.708850 0.000000 3.253634 1.732456 2.554084 0.000000 3.203747 1.600780 2.802226 2.810792 0.000000 6.758735 7.807284 9.370942 8.497467 7.267510 0.000000 4.989208 5.664097 7.236559 6.468228 4.974306 2.323935 0.000000 4.015363 3.816246 5.345848 4.743529 2.760887 4.682031 2.362406 0.000000 4.988627 6.495660 7.871283 7.411402 6.275952 2.372247 2.425213 4.246258 0.000000 2.962715 4.150498 5.485260 5.321723 3.882826 4.125450 2.390120 2.474663 2.488444 0.000000 2.019215 3.224136 4.268768 4.663051 3.220423 5.597942 3.773283 3.016797 3.801828 1.474996 0.000000 3.816350 4.369640 5.893220 5.352479 3.688527 3.619247 1.381215 1.364769 2.884238 1.428353 2.554203 0.000000 3.783364 5.387398 6.653128 6.449727 5.290248 3.541143 2.675534 3.719108 1.342996 1.431579 2.526004 2.426080 0.000000 5.552684 6.665840 8.186142 7.466541 6.189163 1.258269 1.457679 3.742312 1.399127 2.872581 4.343185 2.526483 2.350693 0.000000 2.513929 2.888662 3.817005 4.507601 2.516936 6.161433 4.120148 2.780759 4.615042 2.184853 1.101200 2.788032 3.429530 4.942723 0.000000 2.449585 3.961156 4.683075 5.435902 4.134109 6.060861 4.513443 4.050585 3.997957 2.152142 1.100335 3.443689 2.670050 4.814862 1.801919 0.000000 3.765091 5.656517 6.721092 6.764388 5.790763 4.427976 3.775844 4.626383 2.066187 2.170292 2.707072 3.418924 1.100334 3.326595 3.714433 2.419623 0.000000 5.770892 6.160320 7.773709 6.830680 5.309888 2.454108 1.025495 2.580271 3.315638 3.336798 4.636356 2.099414 3.697870 2.090523 4.836578 5.446396 4.797817 0.000000 3.499586 2.899419 4.361369 3.961560 1.725147 5.645350 3.325022 1.043392 4.924563 2.759611 2.759507 2.117439 4.156947 4.626921 2.269049 3.817285 4.902047 3.617253 0.000000 4.967140 4.538816 6.064977 5.264426 3.334438 4.740405 2.564151 1.019892 4.800703 3.385921 4.032955 2.074721 4.500011 4.021749 3.741508 5.053118 5.481856 2.358877 1.760262 0.000000 3.990747 2.300399 0.993725 2.488060 3.331041 10.105236 7.950540 5.981071 8.705293 6.339172 5.195232 6.636598 7.524201 8.952697 4.736694 5.656460 7.626138 8.415885 4.983895 6.604520 0.000000 3.560811 2.352630 3.494323 0.990365 3.092227 8.011289 6.065976 4.494752 7.141778 5.244653 4.857165 5.095426 6.322502 7.068307 4.798521 5.728274 6.748075 6.339034 3.874525 4.903186 3.463814 0.000000 1.2966155 0.2541938 0.2327601 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 29236 LenC2= 5153 LenP2D= 16525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.77D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1398.28453194008 -1397.40402895604 0.880502984042 -1398.29099504647 -0.886966090438 -1398.68479871460 -0.393803668132 -1398.78092912524 -0.096130410635 -1398.81249989451 -0.031570769266 -1398.81846648103 -0.005966586520 -1398.81969859552 -0.001232114495 -1398.81975547549 -0.000056879967 -1398.81977071112 -0.000015235631 -1398.81977235706 -0.000001645938 -1398.81967348655 0.000098870503 -1398.81967385169 -0.000000365134 -1398.81967368915 0.000000162536 -1398.81967395252 -0.000000263372 -1398.81967395817 -0.000000005649 -1398.81967395853 -0.000000000356 -1398.81967395862 -0.000000000090 -1398.81967395860 0.000000000014 -1398.81967395863 -0.000000000026 -1398.81967396 20 1.394982333422e+03 -5.720778637656e+03 1.717915413682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37963032e+00 -1.22483737e+00 -9.83637161e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 15 8 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009530879 0.055632855 -0.037897746 -0.033040774 0.051806368 0.015671682 -0.047034904 0.003630684 0.007877393 0.004448540 0.007886942 0.044610999 0.044689332 -0.104692433 -0.016914325 0.052679758 -0.009786324 0.058965049 -0.013577942 0.015712347 -0.015730739 0.003364021 0.010534225 0.001396634 0.013113833 0.005734017 0.014638647 0.011794982 -0.001147977 0.002791898 0.008482716 -0.006842054 -0.018025157 0.006914843 -0.018056172 -0.003741460 -0.002207745 -0.007270940 -0.003683405 -0.048761924 -0.000649186 -0.052690625 -0.000668670 0.002740699 0.002856733 -0.003886278 -0.002434900 0.004518553 -0.000271220 -0.003265858 -0.000253825 0.001475411 0.002464481 0.001514355 0.003407265 0.002893482 0.002919963 0.005001348 -0.005297079 0.003375715 0.005190731 -0.002997757 -0.011241643 -0.001582443 0.003404577 -0.000958696 0.104692433 0.024732285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1398.87271711303 -1398.87275211473 -0.000035001704 -1398.87275027025 0.000001844481 -1398.87275314840 -0.000002878149 -1398.87275322138 -0.000000072981 -1398.87275327520 -0.000000053819 -1398.87275328193 -0.000000006727 -1398.87275328202 -0.000000000087 -1398.87275328205 -0.000000000039 -1398.87275328210 -0.000000000042 -1398.87275328 10 1.393854202372e+03 -5.558671761323e+03 1.637542032493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 -88.128636 -76.546163 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74118 1.22714 0.98011 1.00690 1.09415 0.89809 1.79322 1.79403 1.80444 0.21199 0.21240 0.21056 0.62615 0.62725 0.76765 0.54794 0.65412 0.81911 0.74231 1.22723 0.95450 1.02776 1.04210 0.39139 1.82939 1.83129 1.82710 0.16532 0.16433 0.16667 0.55268 0.57970 0.51600 0.27956 0.31839 0.29196 1.13240 0.85948 0.94263 0.95099 0.97781 1.26237 1.19162 0.27222 0.53902 0.51388 1.13239 0.85952 0.93844 0.95019 1.14087 1.28416 1.00580 0.49887 0.54542 0.32475 1.13265 0.85919 0.95543 1.00560 1.14566 1.02752 1.16054 0.47503 0.38377 0.50187 1.13253 0.85918 0.97654 0.84912 1.06552 1.27372 1.03634 0.27120 0.41461 0.35239 1.15920 0.83106 0.83159 0.73708 0.99570 1.00119 1.11422 0.12182 0.25162 0.40128 1.15907 0.83126 0.81918 0.76433 1.03201 0.96379 1.15572 0.28474 0.17660 0.48403 1.15978 0.83029 0.89182 0.73927 1.01698 1.01911 0.88815 0.09922 0.13650 0.22215 1.17418 0.81426 0.74167 0.31939 0.88631 0.87234 0.89828 -0.13286 -0.14651 0.16873 1.17441 0.81411 0.71736 0.89723 0.82215 0.95467 0.83481 0.13401 0.32472 0.19329 1.17446 0.81407 0.77912 0.23925 0.82206 0.91727 0.78842 -0.01470 0.03352 0.13102 1.17448 0.81407 0.77205 0.52403 0.86422 0.95005 0.75285 0.12588 0.18191 0.20206 1.17453 0.81430 0.79541 0.21147 0.83570 0.84881 0.80011 0.10011 0.23993 0.15463 0.50420 0.18812 0.50714 0.18818 0.51448 0.24987 0.48687 0.18625 0.45350 0.12463 0.49227 0.19290 0.46284 0.12300 0.46650 0.13153 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 S P O O O O N N N C C C C C H H H H H H H H -0.016412 1.092300 -0.642413 -0.680404 -0.647254 -0.231133 -0.444759 -0.670733 -0.003266 0.404219 -0.866761 0.315516 -0.361596 0.024987 0.307682 0.304679 0.235644 0.326877 0.421871 0.314832 0.414155 0.401969 0.00000 -2.57953982e+00 -1.50204215e+00 1.12083533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5565 -3.8178 0.2849 7.5924 -125.4949 -91.1942 -95.5296 -4.9383 -13.9948 -7.6537 -21.4220 12.8787 8.5433 -4.9383 -13.9948 -7.6537 -122.7390 -37.4121 28.4390 61.9505 -46.2923 -15.9627 32.5128 -6.0596 10.6572 1.9845 -4857.7160 -705.5517 -355.8494 12.4484 -344.8872 -82.1291 10.4232 -215.2562 26.9090 -962.2458 -909.2336 -191.3128 13.1390 -67.8210 11.1468 0 -1398.8727533 7.235E-9 5.021E-5 -15.9267484,9.5749924,6.3517559,-3.6715373,-10.4047881,-5.6903437 C01 [X(C5H8N3O4P1S1)] -2.5795398 -1.5020421 0.1120835 @ 0.000020716 0.000044683 0.000095682 -0.000014688 -0.000010569 0.000008348 -0.000060606 -0.000120058 -0.000087723 0.000008480 0.000155324 0.000101025 0.000091577 -0.000075379 -0.000107607 -0.000029724 0.000017711 0.000007666 -0.000084908 -0.000030043 -0.000064951 -0.000048803 0.000063449 -0.000004590 -0.000010973 -0.000050980 0.000009760 -0.000044582 -0.000027573 0.000005198 -0.000023672 -0.000041739 0.000041221 0.000064619 0.000026550 0.000076854 0.000064128 -0.000011754 -0.000043468 0.000087841 0.000043353 -0.000024177 -0.000016274 0.000027274 -0.000031933 0.000002534 -0.000002277 -0.000011424 -0.000006163 -0.000009168 -0.000001860 0.000016654 0.000006623 -0.000009946 0.000002083 -0.000017116 -0.000024103 -0.000018405 -0.000022605 0.000017437 0.000011359 0.000061059 0.000049335 -0.000011193 -0.000026766 -0.000000746 229.10996099999988 AuxInfo=1/0/N:13,11,10,12,14,8,9,7,6,3,4,5,2,1/E:(10,11)/CRV:1.3,3.3,4.3,5.3,7.2,9.1,12.1,13.4/rA:22SP4OOO1O1NNN2C3CC3C3C3HHHHHHHH/rB:s1;s2;s2;s2;;;;;;s1s10;s7s8s10;s9s10;s6s7s9;s11;s11;s13;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000180148 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C5H8N3O4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.10996099999988 0 1 AuxInfo=1/0/N:13,11,10,12,14,8,9,7,6,3,4,5,2,1/E:(10,11)/CRV:1.3,3.3,4.3,5.3,7.2,9.1,12.1,13.4/rA:22SP4OOO1O1NNN2C3CC3C3C3HHHHHHHH/rB:s1;s2;s2;s2;;;;;;s1s10;s7s8s10;s9s10;s6s7s9;s11;s11;s13;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21874.inp" -scrdir="/scratch/" chk=000180148-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 000180148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 31 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 1 0 0 0 0 2 2 2 0 0 0 0 0 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 (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| 0.000262 0.000073 0.176520 0.035475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.487275e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1128.4027460540 172 392 172 61 61 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 22 22 22 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 0 229.10996099999988 AuxInfo=1/0/N:13,11,10,12,14,8,9,7,6,3,4,5,2,1/E:(10,11)/CRV:1.3,3.3,4.3,5.3,7.2,9.1,12.1,13.4/rA:22SP4OOO1O1NNN2C3CC3C3C3HHHHHHHH/rB:s1;s2;s2;s2;;;;;;s1s10;s7s8s10;s9s10;s6s7s9;s11;s11;s13;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234319 0.000000 3.190904 1.708849 0.000000 3.253634 1.732456 2.554084 0.000000 3.203747 1.600780 2.802226 2.810793 0.000000 6.758735 7.807284 9.370942 8.497468 7.267510 0.000000 4.989207 5.664097 7.236559 6.468228 4.974305 2.323936 0.000000 4.015364 3.816246 5.345848 4.743530 2.760887 4.682031 2.362406 0.000000 4.988626 6.495660 7.871283 7.411402 6.275952 2.372248 2.425213 4.246258 0.000000 2.962715 4.150498 5.485259 5.321723 3.882826 4.125452 2.390121 2.474663 2.488444 0.000000 2.019215 3.224136 4.268768 4.663051 3.220423 5.597943 3.773283 3.016797 3.801829 1.474996 0.000000 3.816350 4.369640 5.893220 5.352479 3.688526 3.619248 1.381215 1.364769 2.884238 1.428353 2.554203 0.000000 3.783364 5.387398 6.653128 6.449727 5.290248 3.541143 2.675534 3.719108 1.342996 1.431579 2.526004 2.426080 0.000000 5.552683 6.665840 8.186142 7.466541 6.189163 1.258270 1.457678 3.742311 1.399127 2.872581 4.343185 2.526484 2.350693 0.000000 2.513929 2.888662 3.817005 4.507601 2.516935 6.161434 4.120148 2.780759 4.615041 2.184852 1.101200 2.788032 3.429529 4.942722 0.000000 2.449585 3.961155 4.683075 5.435901 4.134108 6.060861 4.513443 4.050584 3.997957 2.152141 1.100334 3.443688 2.670050 4.814862 1.801918 0.000000 3.765091 5.656517 6.721092 6.764387 5.790762 4.427977 3.775844 4.626383 2.066187 2.170292 2.707072 3.418924 1.100335 3.326595 3.714433 2.419623 0.000000 5.770892 6.160320 7.773709 6.830680 5.309887 2.454108 1.025495 2.580270 3.315638 3.336798 4.636356 2.099414 3.697869 2.090523 4.836577 5.446395 4.797817 0.000000 3.499586 2.899419 4.361369 3.961561 1.725147 5.645350 3.325022 1.043392 4.924563 2.759611 2.759507 2.117438 4.156946 4.626921 2.269048 3.817284 4.902047 3.617252 0.000000 4.967140 4.538816 6.064977 5.264426 3.334438 4.740406 2.564151 1.019892 4.800704 3.385922 4.032955 2.074721 4.500011 4.021749 3.741507 5.053118 5.481856 2.358877 1.760262 0.000000 3.990747 2.300398 0.993725 2.488059 3.331041 10.105236 7.950540 5.981071 8.705292 6.339171 5.195232 6.636597 7.524200 8.952696 4.736694 5.656460 7.626138 8.415885 4.983895 6.604519 0.000000 3.560811 2.352631 3.494323 0.990366 3.092227 8.011289 6.065976 4.494753 7.141777 5.244653 4.857166 5.095427 6.322502 7.068307 4.798521 5.728274 6.748075 6.339034 3.874525 4.903186 3.463814 0.000000 C5H8N3O4PS 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 0 229.10996099999988 AuxInfo=1/0/N:13,11,10,12,14,8,9,7,6,3,4,5,2,1/E:(10,11)/CRV:1.3,3.3,4.3,5.3,7.2,9.1,12.1,13.4/rA:22SP4OOO1O1NNN2C3CC3C3C3HHHHHHHH/rB:s1;s2;s2;s2;;;;;;s1s10;s7s8s10;s9s10;s6s7s9;s11;s11;s13;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2966154 0.2541938 0.2327601 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= 5886 NPrTT= 29236 LenC2= 5153 LenP2D= 16525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.77D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1398.31136579847 -1397.22458630963 1.086779488845 -1398.23846816554 -1.013881855910 -1398.74224985711 -0.503781691567 -1398.84078182930 -0.098531972197 -1398.86710318040 -0.026321351092 -1398.87072521317 -0.003622032772 -1398.87269746099 -0.001972247818 -1398.87281707757 -0.000119616582 -1398.87285553420 -0.000038456630 -1398.87285891321 -0.000003379017 -1398.87281430512 0.000044608093 -1398.87281421878 0.000000086344 -1398.87281450889 -0.000000290114 -1398.87281464680 -0.000000137907 -1398.87281469839 -0.000000051592 -1398.87281470108 -0.000000002690 -1398.87281470120 -0.000000000115 -1398.87281470128 -0.000000000080 -1398.87281470128 -0.000000000001 -1398.87281470 20 1.393853933390e+03 -5.558671378335e+03 1.637541884189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280429. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.81D-15 1.45D-09 XBig12= 6.63D+02 1.95D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.81D-15 1.45D-09 XBig12= 2.06D+02 2.64D+00. 66 vectors produced by pass 2 Test12= 9.81D-15 1.45D-09 XBig12= 1.07D+00 1.79D-01. 66 vectors produced by pass 3 Test12= 9.81D-15 1.45D-09 XBig12= 9.73D-04 3.17D-03. 59 vectors produced by pass 4 Test12= 9.81D-15 1.45D-09 XBig12= 3.14D-07 6.85D-05. 12 vectors produced by pass 5 Test12= 9.81D-15 1.45D-09 XBig12= 3.22D-11 7.06D-07. 3 vectors produced by pass 6 Test12= 9.81D-15 1.45D-09 XBig12= 6.29D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 338 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.987 0.172 129.845 5.357 0.082 83.457 454.387 0.188 309.213 25.682 22.048 163.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT906.900S Fri Oct 6 13:04:14 2017 -88.12865 -76.54618 -18.83370 -18.82560 -18.79064 -18.73801 -14.06982 -14.04998 -13.99817 -10.03758 -10.02775 -9.97201 -9.96199 -9.93827 -7.72853 -6.51569 -5.75288 -5.74667 -5.73769 -4.73237 -4.73204 -4.73104 -1.01193 -0.97115 -0.96614 -0.92654 -0.92060 -0.86309 -0.83095 -0.76529 -0.71050 -0.65420 -0.62605 -0.60670 -0.58891 -0.54575 -0.53441 -0.51051 -0.49478 -0.47557 -0.45804 -0.42914 -0.42448 -0.41600 -0.40318 -0.38701 -0.37317 -0.36276 -0.35491 -0.35091 -0.34354 -0.32055 -0.31110 -0.29787 -0.29181 -0.28227 -0.25826 -0.25019 -0.22152 -0.21206 -0.20420 -0.12411 -0.08469 -0.07753 -0.04539 -0.02641 -0.01532 0.01883 0.03124 0.03930 0.05625 0.06213 0.07124 0.10455 0.11489 0.11708 0.12323 0.14942 0.17604 0.19278 0.21235 0.21917 0.22230 0.24723 0.26221 0.27465 0.28886 0.29910 0.30785 0.31102 0.33046 0.33479 0.34608 0.35266 0.36331 0.37454 0.38458 0.40259 0.40617 0.42649 0.44132 0.44458 0.47969 0.49547 0.50453 0.51830 0.52892 0.53670 0.54355 0.54543 0.57532 0.59283 0.60525 0.63165 0.64107 0.65407 0.66474 0.66730 0.67998 0.71707 0.73096 0.74838 0.76164 0.76863 0.78005 0.79954 0.81447 0.82749 0.84882 0.85705 0.86650 0.89875 0.92907 0.96807 0.97160 0.99366 1.01634 1.03933 1.06193 1.08760 1.10556 1.19651 1.24751 1.28834 1.30425 1.40387 1.47652 1.48860 1.58004 1.65722 4.54822 4.56102 4.64020 5.09654 5.10777 5.16475 6.06344 7.31142 22.29107 22.41079 22.54766 22.56980 22.67044 31.41689 31.49261 31.52394 41.33328 41.39693 41.45793 41.54238 166.39889 191.53694 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 S P O O O O N N N C C C C C H H H H H H H H -0.016323 1.092082 -0.642426 -0.680394 -0.647181 -0.231136 -0.444689 -0.670859 -0.003238 0.404297 -0.866757 0.315595 -0.361700 0.024965 0.307707 0.304680 0.235627 0.326866 0.421906 0.314835 0.414163 0.401983 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 S P O O O O N N N C C C C C -0.016323 1.092082 -0.228263 -0.278412 -0.647181 -0.231136 -0.117823 0.065881 -0.003238 0.404297 -0.254371 0.315595 -0.126073 0.024965 0.00000 -2.58534703e+00 -1.49557951e+00 -4.81079897e-02 2.29986660e+02 1.71866810e-01 1.29845316e+02 5.35733164e+00 8.23911821e-02 8.34573212e+01 -10.2681 -2.9934 -0.0027 -0.0019 -0.0016 8.7541 22.7149 41.0757 50.0227 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5157 41.0267 50.0056 70.5984 116.4148 137.9018 141.9075 178.0397 192.3929 227.0990 274.7165 295.0028 312.3431 318.2290 329.3008 343.3516 367.5350 416.3528 438.8845 469.4571 473.0385 526.0895 547.5670 564.6629 684.0347 685.1350 714.4856 723.1181 746.1494 773.1027 785.3726 861.1280 899.2478 907.0961 943.4890 975.2772 1000.7038 1042.4916 1055.2520 1093.6535 1143.8996 1225.6939 1255.1529 1315.7613 1340.3055 1379.6081 1438.8375 1449.8768 1572.8002 1591.8289 1644.6407 1699.7426 3048.9762 3088.5931 3128.1264 3132.2750 3500.6382 3559.9227 3594.3154 3603.5042 4.9719 3.2531 5.9303 9.5197 5.9235 8.9843 7.8451 3.7101 5.4287 2.3591 2.0611 6.2825 14.5568 2.9149 2.3754 3.3580 4.8345 3.2835 6.2535 1.4572 3.9577 4.7852 7.4629 4.4052 7.9085 2.7616 2.3858 9.8109 5.5933 5.6841 6.5823 1.8100 2.8304 1.1629 1.4743 3.0071 1.1985 4.5567 1.7289 1.6180 1.1966 1.1776 2.9278 2.0507 1.4805 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