Gaussian 09 GINC-KIMIK2070 CBGUSER 000090387 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 110.0477 0 1 AuxInfo=1/0/N:8,6,5,7,4,2,3,1/CRV:4.3,7.1/rA:17OOO1NCCC3CHHHHHHHHH/rB:;;;s4;s2s5;s1s3s5;s1;s5;s6;s6;s4;s4;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21731.inp" -scrdir="/scratch/" chk=000090387.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 8 8 8 7 8 6 14 7 5 12 13 6 7 9 10 11 15 16 17 1.3673 1.4311 1.424 0.972 1.2243 1.4621 1.0199 1.0197 1.5269 1.5197 1.0949 1.0953 1.0949 1.0942 1.0933 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 5 5 12 4 4 4 6 6 7 2 2 2 5 5 10 1 1 3 1 1 1 15 15 16 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 14 12 13 13 6 7 9 7 9 9 5 10 11 10 11 11 3 5 5 15 16 17 16 17 17 115.5845 107.8043 109.7819 109.4171 105.6986 109.7639 107.4915 109.1484 110.4895 111.3133 108.5409 110.3784 107.7424 108.244 110.6856 112.0149 107.6234 125.4541 109.2435 125.3001 110.2499 108.1106 110.2287 108.7234 110.7352 108.7251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 14 14 14 12 12 12 13 13 13 4 4 4 7 7 7 9 9 9 4 4 6 6 9 9 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 8 8 8 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 3 5 15 16 17 5 10 11 6 7 9 6 7 9 2 10 11 2 10 11 2 10 11 1 3 1 3 1 3 -0.0005 179.4709 -61.233 -179.96 61.3231 -67.334 171.7023 55.5874 54.6755 -65.537 176.9245 -60.8978 178.8898 61.3512 -57.3814 61.811 -178.0737 60.9917 -179.8159 -59.7005 -178.3334 -59.141 60.9743 -177.0885 2.3839 63.1599 -117.3676 -59.1556 120.3168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 102 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2157 LenP2D= 7953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.90D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00555 0.00614 0.00845 0.01280 0.02089 0.02304 0.04252 0.04722 0.05431 0.05634 0.06240 0.07159 0.10106 0.10776 0.11609 0.14178 0.14798 0.15752 0.15874 0.16109 0.16316 0.16550 0.18004 0.20191 0.22838 0.24685 0.25511 0.27335 0.29671 0.32798 0.34100 0.34333 0.34359 0.34415 0.34494 0.35148 0.37928 0.39774 0.42664 0.44395 0.46155 0.49156 0.58346 0.89288 RFO step: Lambda=-2.85489163D-06. 1 2 3 0.00201004 0.00000292 0.00000000 0.00000243 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.62557 2.80990 2.77078 1.88619 2.38576 2.78167 1.93806 1.93211 2.91977 2.91469 2.08791 2.08128 2.09722 2.08411 2.07581 2.08342 2.02860 1.85971 1.96720 2.02572 2.01077 1.89881 1.93119 1.91242 1.91781 1.91215 1.89144 1.94408 1.84312 1.94490 1.89581 1.92188 1.91177 2.13907 1.94122 2.20072 1.92196 1.82799 1.92109 1.94322 1.90595 1.94269 -0.02754 3.04728 -1.05574 3.13644 1.04651 -1.07361 -3.12852 1.08021 0.74867 -1.35982 2.83880 3.12144 1.01295 -1.07162 -1.00365 1.01916 3.11265 1.11304 3.13585 -1.05384 -3.09396 -1.07114 1.02235 -1.48021 1.59173 2.70582 -0.50543 0.61696 -2.59429 0.00057 0.00005 0.00028 -0.00021 -0.00049 -0.00060 -0.00025 -0.00014 0.00047 0.00022 -0.00004 -0.00006 -0.00002 -0.00003 0.00001 -0.00003 -0.00001 -0.00006 0.00002 0.00006 -0.00011 0.00014 0.00003 -0.00008 -0.00024 0.00004 0.00010 0.00004 0.00007 -0.00015 0.00001 0.00004 -0.00002 0.00014 0.00009 -0.00023 -0.00006 0.00003 0.00004 -0.00001 0.00003 -0.00002 0.00008 0.00006 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00003 0.00016 0.00006 -0.00011 0.00008 -0.00002 -0.00008 0.00004 0.00006 -0.00009 0.00003 0.00004 -0.00009 0.00003 0.00004 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00017 -0.00007 -0.00030 0.00000 -0.00002 0.00009 0.00019 0.00016 0.00055 -0.00007 -0.00006 0.00006 0.00004 0.00001 0.00000 0.00002 0.00001 0.00011 -0.00025 -0.00001 0.00005 0.00038 0.00012 -0.00003 -0.00023 -0.00031 0.00005 0.00016 0.00003 0.00011 0.00011 -0.00020 -0.00020 0.00006 0.00016 -0.00018 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00078 0.00144 0.00011 0.00012 0.00011 0.00072 0.00049 0.00066 0.00062 0.00059 0.00046 0.00040 0.00037 0.00024 -0.00058 -0.00039 -0.00069 -0.00033 -0.00014 -0.00044 -0.00059 -0.00040 -0.00070 -0.00057 0.00014 -0.00097 -0.00026 -0.00049 0.00021 0.00142 0.00012 0.00100 -0.00021 -0.00047 -0.00158 -0.00065 -0.00036 0.00150 0.00112 -0.00006 -0.00029 -0.00010 -0.00004 0.00006 -0.00007 -0.00031 -0.00059 0.00099 0.00021 -0.00020 0.00011 0.00031 0.00023 -0.00112 0.00031 0.00016 -0.00007 0.00055 -0.00132 0.00025 0.00011 0.00055 0.00013 0.00001 -0.00021 -0.00023 0.00007 0.00012 -0.00012 0.00025 -0.00011 0.00212 0.00103 -0.00089 -0.00068 -0.00065 -0.00098 -0.00158 -0.00186 0.00104 0.00216 0.00162 0.00208 0.00320 0.00266 0.00110 0.00189 0.00278 0.00086 0.00165 0.00254 0.00057 0.00135 0.00225 0.00137 0.00024 0.00176 0.00063 0.00194 0.00082 0.00125 0.00005 0.00069 -0.00021 -0.00049 -0.00149 -0.00045 -0.00021 0.00205 0.00106 -0.00012 -0.00022 -0.00006 -0.00003 0.00006 -0.00005 -0.00030 -0.00048 0.00074 0.00020 -0.00016 0.00049 0.00043 0.00021 -0.00134 0.00000 0.00022 0.00009 0.00058 -0.00121 0.00036 -0.00009 0.00035 0.00019 0.00017 -0.00039 -0.00025 0.00006 0.00016 -0.00011 0.00023 -0.00011 0.00290 0.00247 -0.00078 -0.00056 -0.00054 -0.00027 -0.00109 -0.00120 0.00167 0.00275 0.00208 0.00248 0.00356 0.00290 0.00053 0.00150 0.00209 0.00053 0.00150 0.00210 -0.00002 0.00096 0.00155 0.00080 0.00038 0.00079 0.00037 0.00145 0.00103 2.62682 2.80996 2.77147 1.88598 2.38527 2.78018 1.93761 1.93190 2.92181 2.91574 2.08779 2.08105 2.09716 2.08408 2.07587 2.08337 2.02831 1.85923 1.96793 2.02592 2.01062 1.89930 1.93162 1.91263 1.91646 1.91215 1.89166 1.94416 1.84370 1.94369 1.89617 1.92179 1.91211 2.13926 1.94139 2.20033 1.92172 1.82805 1.92125 1.94311 1.90619 1.94258 -0.02463 3.04975 -1.05652 3.13588 1.04597 -1.07388 -3.12961 1.07901 0.75033 -1.35707 2.84088 3.12392 1.01652 -1.06872 -1.00313 1.02066 3.11475 1.11357 3.13736 -1.05174 -3.09397 -1.07018 1.02390 -1.47941 1.59211 2.70661 -0.50506 0.61841 -2.59326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000604 0.000157 0.005553 0.002010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.801174e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 4 4 4 5 5 5 6 6 8 8 8 7 8 6 14 7 5 12 13 6 7 9 10 11 15 16 17 1.3894 1.4869 1.4662 0.9981 1.2625 1.472 1.0256 1.0224 1.5451 1.5424 1.1049 1.1014 1.1098 1.1029 1.0985 1.1025 -DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-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 7 6 5 5 12 4 4 4 6 6 7 2 2 2 5 5 10 1 1 3 1 1 1 15 15 16 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 8 14 12 13 13 6 7 9 7 9 9 5 10 11 10 11 11 3 5 5 15 16 17 16 17 17 116.2305 106.5533 112.712 116.0651 115.2088 108.7938 110.649 109.5736 109.8822 109.5579 108.3716 111.3874 105.6027 111.4347 108.6219 110.1157 109.5361 122.5598 111.2239 126.0921 110.1203 104.7361 110.0702 111.3383 109.203 111.3079 -DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 8 8 7 7 7 14 14 14 12 12 12 13 13 13 4 4 4 7 7 7 9 9 9 4 4 6 6 9 1 1 1 1 1 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 8 8 8 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 3 5 15 16 17 5 10 11 6 7 9 6 7 9 2 10 11 2 10 11 2 10 11 1 3 1 3 1 -1.5777 174.5962 -60.4895 179.7049 59.9608 -61.5133 -179.2512 61.8917 42.8954 -77.9117 162.6511 178.8451 58.038 -61.3992 -57.5052 58.3938 178.3418 63.7723 179.6712 -60.3807 -177.2706 -61.3717 58.5764 -84.8097 91.1993 155.0321 -28.9588 35.3491 -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 = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:8,6,5,7,4,2,3,1/CRV:4.3,7.1/rA:17OOO1NCCC3CHHHHHHHHH/rB:;;;s4;s2s5;s1s3s5;s1;s5;s6;s6;s4;s4;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.469717 0.000000 2.304460 3.487407 0.000000 3.607403 2.833885 2.696198 0.000000 2.355534 2.423497 2.441065 1.462056 0.000000 2.884237 1.423970 3.461925 2.445154 1.526897 0.000000 1.367286 2.914064 1.224345 2.404716 1.519681 2.503055 0.000000 1.431115 4.524748 2.711411 4.771059 3.689112 4.210278 2.368030 0.000000 2.597138 3.376955 3.123369 2.094389 1.094860 2.178389 2.136887 3.950564 0.000000 3.873489 2.043975 4.387930 2.722210 2.170827 1.095260 3.460523 5.246491 2.522346 0.000000 2.602041 2.050077 3.874740 3.410092 2.187165 1.094939 2.774187 3.859674 2.553346 1.767668 0.000000 3.905060 2.437564 2.669130 1.019914 2.046260 2.605763 2.644898 4.938823 2.943870 2.970876 3.618497 0.000000 4.375581 3.153990 3.711103 1.019695 2.041722 2.648699 3.303124 5.639497 2.388975 2.493118 3.663863 1.625670 0.000000 3.008998 0.972032 3.028412 3.204840 2.638133 1.954224 2.578777 3.836156 3.630227 2.842213 2.260548 2.762516 3.763127 0.000000 2.080673 5.259273 2.711860 4.955703 4.050346 4.884749 2.667851 1.094154 4.190407 5.881689 4.676184 5.201255 5.864769 4.616866 0.000000 2.053337 5.148355 3.782538 5.634764 4.406792 4.731933 3.277198 1.093318 4.520429 5.715681 4.146432 5.857468 6.427855 4.482252 1.777783 0.000000 2.080422 4.358453 2.712802 4.986349 4.056262 4.397121 2.668193 1.094168 4.564186 5.485869 4.117368 4.928045 5.899504 3.515523 1.800584 1.777813 0.000000 3.1599511 1.4689290 1.2451164 -9.95710 -9.94915 -9.94502 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0.10360 -0.00302 -0.13627 0.00570 0.00586 0.01751 0.10928 0.46290 -0.01821 0.23025 -1.05243 -0.24130 -0.41339 0.44743 0.71369 -0.07908 -1.20525 1.16779 0.26645 -0.39280 0.41578 -0.11486 0.24765 -0.23612 -0.39018 -0.25047 0.07125 -0.34772 0.07329 -0.00729 -0.03221 0.02227 -0.07703 -0.39523 -0.23850 0.12642 -0.29112 -0.12147 -0.05309 0.01177 0.46042 0.50256 -0.33237 0.28473 -0.80975 -0.80717 -0.72258 -0.14884 0.66704 0.07923 -0.16838 0.23259 1.74896 0.94896 -0.64566 0.57549 -0.68238 -0.55060 0.09404 -0.18765 -0.33872 0.07386 0.29227 0.38944 0.02391 -0.17576 0.02447 -0.01651 0.00867 0.01806 0.05622 -0.01081 -0.00009 -0.00001 0.00001 -0.00002 -0.00002 -0.00041 -0.00008 -0.00019 0.01120 -0.00854 -0.01157 -0.00393 0.07200 0.07859 -0.06956 -0.05856 -0.02428 -0.01248 0.08419 0.10488 -0.07127 0.10971 -0.08473 0.06868 0.11790 0.07508 -0.12724 -0.00610 0.00029 -0.02059 -0.01505 -0.00212 0.00069 0.00781 0.00229 -0.00900 -0.01007 0.00892 -0.01651 0.01058 -0.05970 0.14302 -0.02175 -0.05690 -0.02260 0.02790 0.00908 0.00767 -0.00920 -0.10604 -0.00547 0.07037 0.03355 -0.06905 -0.02521 0.03638 0.05860 -0.03865 -0.03486 -0.00331 -0.01937 0.05117 0.03284 -0.03965 -0.06808 0.00593 0.07425 0.05936 -0.15446 0.06682 0.05640 0.14531 0.32257 0.14666 -0.22494 0.02871 -0.01059 -0.12259 0.14288 0.36152 0.46848 0.09508 -1.08917 -0.26431 0.48085 0.41674 -0.00637 -0.01448 0.08570 0.12456 0.00528 0.02322 0.00088 0.00684 0.00153 0.00290 0.00524 -0.00353 -0.00047 0.00017 -0.00040 0.00005 -0.00020 0.00225 0.00056 0.00087 0.00236 0.00336 0.00898 -0.00270 0.00142 0.00217 -0.00946 -0.03272 0.00369 -0.00429 0.03952 0.05847 -0.04955 0.07395 -0.05969 0.05384 0.10145 0.06757 -0.11913 -0.00846 0.00000 0.00835 0.02225 -0.00092 -0.01904 0.03222 -0.06459 -0.11336 -0.45435 0.09567 -0.29552 0.17368 -0.51330 1.62967 -0.35532 -0.92364 -0.43609 0.42726 0.14452 -0.26730 0.48091 -0.79658 0.16669 0.62271 0.56664 -1.27904 -0.10806 0.32997 0.36198 -0.00610 -0.70997 -0.81034 -0.65146 0.46678 0.02070 -0.11406 0.17445 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-0.24341 0.35671 0.24566 0.04829 0.04805 0.02895 0.10449 0.00899 0.02657 -0.00128 0.00538 0.00135 0.00466 0.00258 -0.00432 -0.00085 0.00012 -0.00034 -0.00010 -0.00057 0.00388 0.00037 0.00020 0.00108 0.00079 0.00227 0.00027 -0.00135 0.00370 -0.01594 -0.04691 0.00616 -0.02433 -0.04842 0.05994 0.02402 -0.06276 -0.01159 -0.03306 0.01403 -0.08910 0.09864 0.03234 0.13619 0.00681 0.00014 -0.01324 -0.14978 0.29647 -0.05121 0.24430 -1.18472 0.41244 -0.41492 0.28438 -0.35412 -0.68214 1.41780 -0.51668 0.66599 -0.32515 0.22641 0.29703 0.45092 -0.06652 -0.43115 0.11417 0.05291 -0.12378 0.04588 0.03366 -0.02885 0.16701 -0.20631 -0.41580 -0.18790 0.11779 -0.30783 -0.18203 -0.22055 0.27604 0.51868 0.09926 -0.40202 -0.09794 -0.94463 -0.22396 -1.18718 -0.07464 0.46187 0.45441 -0.25351 0.21277 -0.25986 -0.09313 2.07762 -0.25424 -0.49003 0.26129 -0.40164 0.09709 -0.25007 0.02941 0.39484 0.43022 0.01123 -0.17679 0.00695 -0.00545 0.00737 0.01275 0.06491 -0.00936 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13231 0.85935 0.94797 0.87056 1.02687 1.19521 1.23268 0.16725 0.37698 0.43022 1.13229 0.85953 0.94515 0.89132 1.11615 1.35232 0.99749 0.34917 0.53497 0.23674 1.13251 0.85915 0.97922 0.83854 1.27765 1.07134 1.04062 0.41017 0.29175 0.28378 1.15940 0.83096 0.84673 0.78362 0.97161 1.12744 0.96540 0.21223 0.45196 0.14632 1.17429 0.81404 0.73677 0.56029 0.84286 0.85405 0.93534 0.05904 0.04613 0.24034 1.17435 0.81422 0.74625 0.58978 0.96466 0.92156 0.73133 0.26137 0.13495 0.04714 1.17457 0.81394 0.80572 0.23062 0.88221 0.78115 0.80687 0.06354 0.12365 0.13531 1.17427 0.81434 0.75084 0.65866 0.73414 0.99088 0.94375 0.07560 0.20880 0.17074 0.51482 0.22519 0.51942 0.24842 0.51974 0.26336 0.50195 0.22033 0.51121 0.22726 0.49819 0.14875 0.51337 0.23901 0.51565 0.24583 0.51474 0.24950 1.4690 2.6947 1.4552 3.3966 -40.5311 -55.7780 -47.1286 4.5318 -3.8574 -1.5469 7.2815 -7.9655 0.6840 4.5318 -3.8574 -1.5469 19.7774 10.8500 -1.7657 7.6113 -6.6239 11.3570 -1.7615 -0.3039 1.6023 -9.4088 -699.4230 -353.5883 -153.8294 36.2043 -16.9300 -10.9031 5.8704 2.2528 -6.7948 -188.2230 -164.7206 -80.8780 10.3423 2.6560 5.3976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:8,6,5,7,4,2,3,1/CRV:4.3,7.1/rA:17OOO1NCCC3CHHHHHHHHH/rB:;;;s4;s2s5;s1s3s5;s1;s5;s6;s6;s4;s4;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.363050 0.000000 2.326438 2.833417 0.000000 3.135024 2.878289 3.296359 0.000000 2.420935 2.487845 2.503400 1.471997 0.000000 3.716129 1.466232 2.909097 2.453457 1.545073 0.000000 1.389390 2.999984 1.262489 2.479313 1.542385 2.527278 0.000000 1.486937 5.351833 2.739547 4.424078 3.801374 4.944856 2.442868 0.000000 2.508155 3.433392 3.302556 2.115949 1.104872 2.179665 2.161924 3.979312 0.000000 4.534678 2.057067 3.979235 2.669893 2.164956 1.101366 3.476133 5.869075 2.503920 0.000000 3.877373 2.137944 3.032231 3.419901 2.190516 1.109802 2.775710 4.991933 2.512583 1.806140 0.000000 3.760580 2.437853 3.317540 1.025579 2.093881 2.569767 2.867649 4.883886 2.977929 2.798436 3.627875 0.000000 2.972291 3.825940 3.673272 1.022426 2.129485 3.394242 2.756848 4.165836 2.502470 3.637895 4.271071 1.729274 0.000000 3.981692 0.998131 2.062562 3.185695 2.650846 1.994998 2.599892 4.745483 3.656285 2.873994 2.387534 2.769104 3.992992 0.000000 2.134363 5.362471 2.738504 4.474382 4.128109 5.234365 2.739814 1.102863 4.535960 6.175064 5.433609 4.742810 4.165191 4.682012 0.000000 2.061205 6.298340 3.802884 5.017382 4.478405 5.750874 3.316073 1.098470 4.437147 6.590724 5.794260 5.601049 4.590930 5.764143 1.817851 0.000000 2.133455 5.442816 2.711408 5.056717 4.183458 5.064163 2.735102 1.102497 4.369514 6.064993 4.888704 5.456789 4.977785 4.742555 1.797684 1.817219 0.000000 3.7021481 1.2873617 1.0954689 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2148 LenP2D= 7875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.48D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -437.477890728431 -437.539418143173 -0.061527414742 -437.593658859893 -0.054240716720 -437.209643412208 0.384015447685 -437.651212055025 -0.441568642817 -437.679751421176 -0.028539366150 -437.686203652571 -0.006452231395 -437.686413518902 -0.000209866331 -437.686416369314 -0.000002850412 -437.686417944637 -0.000001575323 -437.686359208707 0.000058735930 -437.686359301948 -0.000000093242 -437.686359280014 0.000000021935 -437.686359310112 -0.000000030098 -437.686359312383 -0.000000002271 -437.686359312478 -0.000000000095 -437.686359312483 -0.000000000005 -437.686359312482 0.000000000001 -437.686359312 18 4.363537624794e+02 -1.845733456018e+03 5.620877762429e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12748533. IVT= 48572 IEndB= 48572 NGot= 402653184 MDV= 390836087 LenX= 390836087 LenY= 390826042 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.77948004e-01 1.06016037e+00 5.72522364e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004494461 0.016076083 0.014605475 -0.021889576 0.000209550 -0.020152567 0.014153735 -0.017824043 -0.027061022 -0.007224244 -0.010588353 0.004554861 -0.005954843 -0.010795227 -0.004297419 0.008142935 0.018746095 0.021077406 -0.021657518 0.002628010 0.022324163 0.023748930 0.004409060 -0.005694398 0.001431650 0.002015621 0.006595598 -0.005486955 -0.002393065 -0.000237853 0.006134969 0.006012657 0.008979566 0.004042982 -0.002399233 -0.011168363 -0.007829873 -0.004514347 0.009072166 0.012681003 0.002679126 -0.012910116 0.003171594 -0.006110842 -0.002850094 -0.001046430 0.004480705 0.004411553 0.002076102 -0.002631797 -0.007248957 0.027061022 0.011272605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -437.707841283168 -437.707939258969 -0.000097975800 -437.707936486223 0.000002772746 -437.707940796376 -0.000004310153 -437.707889703804 0.000051092572 -437.707888919982 0.000000783822 -437.707889839016 -0.000000919034 -437.707889844205 -0.000000005189 -437.707889852185 -0.000000007980 -437.707889852394 -0.000000000209 -437.707889852402 -0.000000000009 -437.707889852406 -0.000000000003 -437.707889852 12 4.357510260111e+02 -1.827684580643e+03 5.535672026315e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12746786. IVT= 48572 IEndB= 48572 NGot= 402653184 MDV= 390836087 LenX= 390836087 LenY= 390826042 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.823407 -18.776967 -18.749284 -13.986769 -10.037621 -9.961991 -9.954510 -9.945996 -1.022741 -0.945022 -0.918519 -0.817439 -0.691013 -0.658834 -0.580278 -0.515473 -0.471028 -0.466740 -0.447488 -0.431385 -0.423096 -0.394764 -0.387313 -0.363403 -0.357877 -0.344420 -0.318103 -0.279301 -0.273003 -0.246641 -0.219763 -0.187802 -0.063548 0.027530 0.056777 0.082868 0.097807 0.105715 0.133918 0.137862 0.147964 0.158316 0.164381 0.175559 0.178356 0.192571 0.211892 0.220135 0.238707 0.247963 0.257556 0.302114 0.324244 0.334083 0.338303 0.364601 0.390059 0.412322 0.447928 0.460857 0.477312 0.488182 0.588155 0.589658 0.625887 0.657434 0.676559 0.727463 0.731788 0.795712 0.814711 0.822531 0.876127 0.905923 0.914504 0.930829 0.967263 1.002798 1.026640 1.034917 1.063355 1.077314 1.128365 1.136589 1.172011 1.289760 1.439565 1.632911 1.648768 1.724177 22.364894 22.491239 22.528225 22.618231 31.464665 41.481730 41.498368 41.528164 29.115996 29.117320 29.118825 22.049234 15.957307 15.958482 15.958253 15.959393 2.484992 2.769146 2.555583 1.844226 1.713929 1.657281 1.641052 1.868903 1.327584 1.324579 1.486823 1.412928 2.031580 1.554804 1.448530 1.491324 1.437452 1.602767 2.160647 2.110444 2.293782 2.356880 2.190041 1.875427 2.321585 1.959577 1.669705 1.492854 1.563320 1.347160 1.741069 1.496207 1.407858 1.098661 1.400902 1.454280 1.684211 1.712089 1.778173 1.306167 1.864996 1.623444 1.713266 1.713367 1.503267 1.849111 1.991528 2.341478 1.747396 2.191122 2.137080 1.690699 2.632834 2.560114 2.133464 2.321665 2.372019 2.379713 2.684613 2.301659 2.591853 2.720074 2.733848 2.805881 3.029089 3.052934 2.936181 2.736847 3.073923 2.890722 2.562179 2.551295 2.708321 2.907581 2.714342 2.841199 2.824396 3.033005 3.430834 5.076373 4.955126 5.197557 57.408129 57.391550 57.401414 57.380443 80.072902 105.849912 105.851049 105.841721 4.357510260111D+02 PT1601.600S 2017-06-16T20:42:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C H H H H H H H H H -0.239398 -0.415127 -0.184732 -0.495672 -0.263134 -0.385603 0.182431 -0.522032 0.259988 0.232165 0.216899 0.277725 0.261525 0.353064 0.247612 0.238521 0.235766 0.00000 -9.96199 -9.95451 -9.94600 -1.02274 -0.94502 -0.91852 -0.81744 -0.69101 -0.65883 -0.58028 -0.51547 -0.47103 -0.46674 -0.44749 -0.43139 -0.42310 -0.39476 -0.38731 -0.36340 -0.35788 -0.34442 -0.31810 -0.27930 -0.27300 -0.24664 -0.21976 -0.18780 -0.06355 0.02753 0.05678 0.08287 0.09781 0.10571 0.13392 0.13786 0.14796 0.15832 0.16438 0.17556 0.17836 0.19257 0.21189 0.22013 0.23871 0.24796 0.25756 0.30211 0.32424 0.33408 0.33830 0.36460 0.39006 0.41232 0.44793 0.46086 0.47731 0.48818 0.58815 0.58966 0.62589 0.65743 0.67656 0.72746 0.73179 0.79571 0.81471 0.82253 0.87613 0.90592 0.91450 0.93083 0.96726 1.00280 1.02664 1.03492 1.06335 1.07731 1.12837 1.13659 1.17201 1.28976 1.43957 1.63291 1.64877 1.72418 22.36489 22.49124 22.52823 22.61823 31.46467 41.48173 41.49837 41.52816 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 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 -18.82341 -18.77697 -18.74928 -13.98677 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11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13242 0.85926 0.95429 0.88827 0.97703 1.24219 1.19294 0.15388 0.46060 0.40074 1.13235 0.85950 0.94500 0.91061 1.14436 1.31450 0.97926 0.38667 0.52415 0.25506 1.13252 0.85919 0.97253 0.86245 1.29541 1.03623 1.04727 0.45749 0.38482 0.23112 1.15927 0.83122 0.83119 0.76393 1.10530 0.89851 1.08106 0.41611 0.15170 0.32018 1.17435 0.81410 0.73379 0.58670 0.84728 0.81540 0.93909 0.04806 0.02718 0.21925 1.17441 0.81423 0.74284 0.61992 0.93215 0.91485 0.73727 0.18698 0.16554 0.06816 1.17474 0.81392 0.81381 0.25766 0.86499 0.70959 0.83570 0.02751 0.18380 0.05432 1.17437 0.81433 0.75193 0.67564 0.71043 0.98071 0.93712 0.08843 0.20243 0.17103 0.51232 0.24545 0.51396 0.24220 0.51337 0.29288 0.49037 0.20978 0.49991 0.21808 0.47249 0.16128 0.50962 0.24749 0.51273 0.24978 0.50938 0.24430 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C H H H H H H H H H -0.261631 -0.451461 -0.279022 -0.558470 -0.205202 -0.356349 0.263965 -0.506428 0.242228 0.243839 0.193752 0.299844 0.282015 0.366222 0.242891 0.237485 0.246322 0.00000 1.35332160e+00 -2.54898688e-01 6.29761648e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4398 -0.6479 1.6007 3.8489 -48.3224 -44.5301 -52.4029 -0.9959 -2.1587 3.2922 0.0960 3.8884 -3.9844 -0.9959 -2.1587 3.2922 64.0196 -36.3287 1.9756 3.2726 -12.0272 11.3636 6.5022 -12.3178 2.1346 -6.7565 -896.0760 -201.4127 -232.3133 41.2192 -58.3831 44.5575 39.9810 -32.3380 43.6654 -195.1567 -221.8917 -77.1917 35.6991 -11.8900 9.4942 0 -437.7078899 3.982E-9 2.612E-4 0.0713864,2.8909283,-2.9623147,-0.7404263,-1.604944,2.4476631 C01 [X(C4H9N1O3)] 1.3533216 -0.2548987 0.6297616 @ 0.000360049 -0.000289725 0.000328031 0.000190602 0.000067785 -0.000453794 -0.000216716 -0.000122098 0.000445011 0.000121937 0.000546046 0.000031358 -0.000116005 -0.000854124 0.000390464 -0.000350263 0.000172943 0.000155488 -0.000043905 0.000358536 -0.000956892 0.000041799 0.000125605 -0.000052043 -0.000029754 -0.000039091 -0.000023477 0.000073915 0.000083321 0.000025611 -0.000006110 -0.000006860 -0.000137590 0.000221662 -0.000035960 0.000190484 -0.000100053 0.000041234 -0.000128048 -0.000164591 -0.000019033 0.000132399 -0.000026201 -0.000006699 0.000041675 0.000026613 0.000002583 -0.000004682 0.000017021 -0.000024464 0.000016006 110.0477 AuxInfo=1/0/N:8,6,5,7,4,2,3,1/CRV:4.3,7.1/rA:17OOO1NCCC3CHHHHHHHHH/rB:;;;s4;s2s5;s1s3s5;s1;s5;s6;s6;s4;s4;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000090387 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.0477 0 1 AuxInfo=1/0/N:8,6,5,7,4,2,3,1/CRV:4.3,7.1/rA:17OOO1NCCC3CHHHHHHHHH/rB:;;;s4;s2s5;s1s3s5;s1;s5;s6;s6;s4;s4;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23063.inp" -scrdir="/scratch/" chk=000090387-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 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 (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| 0.001025 0.000271 0.019868 0.007061 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.995598e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 400.6584386838 98 228 98 32 32 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:8,6,5,7,4,2,3,1/CRV:4.3,7.1/rA:17OOO1NCCC3CHHHHHHHHH/rB:;;;s4;s2s5;s1s3s5;s1;s5;s6;s6;s4;s4;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.363050 0.000000 2.326438 2.833417 0.000000 3.135024 2.878289 3.296359 0.000000 2.420935 2.487845 2.503401 1.471997 0.000000 3.716130 1.466232 2.909098 2.453457 1.545074 0.000000 1.389390 2.999983 1.262489 2.479313 1.542386 2.527278 0.000000 1.486937 5.351833 2.739548 4.424078 3.801374 4.944857 2.442868 0.000000 2.508155 3.433391 3.302557 2.115949 1.104872 2.179665 2.161924 3.979313 0.000000 4.534678 2.057066 3.979236 2.669893 2.164956 1.101365 3.476133 5.869076 2.503919 0.000000 3.877374 2.137943 3.032231 3.419900 2.190516 1.109801 2.775710 4.991934 2.512583 1.806139 0.000000 3.760580 2.437853 3.317541 1.025579 2.093882 2.569768 2.867649 4.883886 2.977930 2.798436 3.627875 0.000000 2.972291 3.825940 3.673272 1.022426 2.129485 3.394241 2.756848 4.165837 2.502469 3.637894 4.271071 1.729273 0.000000 3.981691 0.998131 2.062562 3.185695 2.650846 1.994999 2.599892 4.745483 3.656285 2.873994 2.387535 2.769104 3.992991 0.000000 2.134363 5.362470 2.738504 4.474382 4.128109 5.234366 2.739814 1.102862 4.535960 6.175064 5.433610 4.742810 4.165192 4.682012 0.000000 2.061204 6.298339 3.802884 5.017382 4.478405 5.750875 3.316073 1.098470 4.437147 6.590724 5.794260 5.601049 4.590930 5.764143 1.817851 0.000000 2.133455 5.442816 2.711408 5.056717 4.183458 5.064164 2.735102 1.102497 4.369514 6.064993 4.888704 5.456789 4.977785 4.742555 1.797683 1.817219 0.000000 C4H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:8,6,5,7,4,2,3,1/CRV:4.3,7.1/rA:17OOO1NCCC3CHHHHHHHHH/rB:;;;s4;s2s5;s1s3s5;s1;s5;s6;s6;s4;s4;s2;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 3.7021474 1.2873615 1.0954687 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= 2211 NPrTT= 11221 LenC2= 2148 LenP2D= 7875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.48D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -437.510532557793 -437.569089061360 -0.058556503567 -437.623074859132 -0.053985797772 -437.140945132942 0.482129726190 -437.659228697326 -0.518283564384 -437.703861946679 -0.044633249353 -437.707427678368 -0.003565731689 -437.707717371186 -0.000289692818 -437.707722413068 -0.000005041882 -437.707725860793 -0.000003447725 -437.707902848693 -0.000176987900 -437.707902980017 -0.000000131324 -437.707902967899 0.000000012118 -437.707902987337 -0.000000019438 -437.707902987611 -0.000000000274 -437.707902987793 -0.000000000182 -437.707902987811 -0.000000000018 -437.707902987812 -0.000000000001 -437.707902988 18 4.357509885210e+02 -1.827684426365e+03 5.535670961725e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12746950. IVT= 48736 IEndB= 48736 NGot= 402653184 MDV= 390835923 LenX= 390835923 LenY= 390825878 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12741555. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.91D-15 1.85D-09 XBig12= 8.99D+01 4.50D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.91D-15 1.85D-09 XBig12= 4.75D+01 1.84D+00. 51 vectors produced by pass 2 Test12= 3.91D-15 1.85D-09 XBig12= 1.81D-01 5.44D-02. 51 vectors produced by pass 3 Test12= 3.91D-15 1.85D-09 XBig12= 6.65D-05 9.80D-04. 28 vectors produced by pass 4 Test12= 3.91D-15 1.85D-09 XBig12= 3.82D-09 8.07D-06. 3 vectors produced by pass 5 Test12= 3.91D-15 1.85D-09 XBig12= 3.14D-13 6.37D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 235 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.611 1.427 59.971 -1.756 0.379 49.666 108.373 -1.196 115.086 -10.021 8.629 80.902 (Enter /mnt/data/applications/G09/g09/l716.exe) PT288.900S 2017-06-16T20:43:34.000+02:00 -18.82342 -18.77698 -18.74928 -13.98676 -10.03763 -9.96199 -9.95451 -9.94600 -1.02275 -0.94503 -0.91852 -0.81743 -0.69102 -0.65883 -0.58028 -0.51548 -0.47103 -0.46674 -0.44749 -0.43139 -0.42310 -0.39477 -0.38731 -0.36340 -0.35788 -0.34442 -0.31811 -0.27930 -0.27301 -0.24664 -0.21976 -0.18780 -0.06355 0.02752 0.05677 0.08285 0.09781 0.10571 0.13392 0.13786 0.14796 0.15831 0.16438 0.17555 0.17835 0.19256 0.21189 0.22009 0.23870 0.24795 0.25753 0.30210 0.32424 0.33409 0.33831 0.36459 0.39002 0.41230 0.44790 0.46083 0.47728 0.48819 0.58815 0.58965 0.62589 0.65743 0.67654 0.72746 0.73178 0.79571 0.81470 0.82252 0.87612 0.90593 0.91451 0.93083 0.96726 1.00279 1.02664 1.03493 1.06336 1.07731 1.12836 1.13659 1.17200 1.28975 1.43955 1.63289 1.64876 1.72417 22.36488 22.49123 22.52822 22.61822 31.46467 41.48172 41.49838 41.52816 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C H H H H H H H H H -0.261592 -0.451446 -0.278952 -0.558426 -0.205361 -0.356296 0.263839 -0.506378 0.242281 0.243830 0.193748 0.299834 0.282002 0.366223 0.242889 0.237478 0.246328 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O N C C C C -0.261592 -0.085223 -0.278952 0.023410 0.036920 0.081281 0.263839 0.220317 0.00000 -1.44279378e+00 4.13889983e-01 2.00657998e-01 7.56105449e+01 1.42741951e+00 5.99706820e+01 -1.75572877e+00 3.79115569e-01 4.96663591e+01 -9.0760 -0.0014 -0.0012 -0.0011 10.6637 21.4459 47.6374 84.4125 138.9101 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 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 47.4798 84.3864 138.9088 155.1712 186.0545 274.8122 277.8697 325.3970 349.2716 384.0275 547.6185 566.1706 654.2974 682.4129 732.1198 811.0211 873.8024 938.6359 963.4801 1015.3601 1102.4787 1112.5527 1141.4767 1146.9243 1152.7007 1212.4862 1321.8022 1333.1848 1354.7932 1398.4557 1420.7155 1452.7385 1455.8280 1462.6770 1600.1053 1612.0278 2977.2650 3007.8338 3036.6487 3097.4370 3111.3123 3154.4433 3448.9958 3465.2448 3609.2030 4.7776 1.0943 3.7248 3.8244 3.5471 4.5352 3.9422 2.6610 5.0299 1.1687 2.7421 1.2015 1.3604 4.2431 5.9864 3.6931 3.9860 4.5262 2.4304 2.1407 1.8224 1.2681 2.3136 1.4112 1.9392 1.4611 1.7270 1.2678 1.3246 1.2002 1.1987 1.0501 1.0800 1.0509 6.2667 1.1211 1.0680 1.0294 1.0851 1.0967 1.1047 1.1052 1.0648 1.0449 1.0995 0.0063 0.0046 0.0423 0.0543 0.0723 0.2018 0.1793 0.1660 0.3615 0.1016 0.4845 0.2269 0.3431 1.1642 1.8905 1.4312 1.7931 2.3495 1.3293 1.3003 1.3051 0.9248 1.7761 1.0938 1.5181 1.2656 1.7777 1.3276 1.4325 1.3829 1.4255 1.3057 1.3486 1.3247 9.4533 1.7165 5.5777 5.4868 5.8955 6.1995 6.3007 6.4792 7.4626 7.3925 8.4386 0.2508 0.1341 2.1024 7.9176 5.6358 10.4667 18.2920 13.0773 8.3086 74.3820 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