Gaussian 09 GINC-KIMIK2109 CBGUSER 000143276 EM64L-G09RevD.01 17-Jul-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 124.099 0 1 AuxInfo=1/0/N:8,3,6,7,4,9,10,5,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,8.3,10.2/rA:22NN2CCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s1;s2s6;s2s7;s3;s3;s4;s4;s1;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6467.inp" -scrdir="/scratch/" chk=000143276.chk nprocshared=8 mem=21GB #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 000143276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 4 8 15 9 10 4 5 11 12 13 14 6 7 9 16 10 17 18 19 20 21 22 1.4591 1.4557 1.0196 1.3519 1.352 1.5355 1.4908 1.0983 1.0984 1.0974 1.0979 1.3905 1.3905 1.3855 1.0847 1.3856 1.0847 1.0949 1.0944 1.0949 1.0851 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 4 4 8 9 4 4 4 5 5 11 1 1 1 3 3 13 3 3 6 5 5 9 5 5 10 1 1 1 18 18 19 2 2 6 2 2 7 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 8 15 15 10 5 11 12 11 12 12 3 13 14 13 14 14 6 7 7 9 16 16 10 17 17 18 19 20 19 20 20 6 21 21 7 22 22 110.8625 109.5566 109.3366 116.3635 112.1158 109.8703 109.958 109.7079 109.4871 105.4878 111.5888 109.6685 109.8842 109.1751 109.1737 107.2468 120.1355 120.1296 119.7349 117.9055 121.6809 120.4134 117.9084 121.6875 120.404 111.5895 109.4233 111.2642 107.8643 109.112 107.4415 124.0481 115.1709 120.781 124.0397 115.1714 120.7889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 8 8 8 15 15 15 4 4 4 15 15 15 10 10 9 9 5 5 5 11 11 11 12 12 12 4 4 11 11 12 12 3 3 7 7 3 3 6 6 5 5 16 16 5 5 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 4 4 8 8 8 8 8 8 9 9 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 3 13 14 3 13 14 18 19 20 18 19 20 6 21 7 22 1 13 14 1 13 14 1 13 14 6 7 6 7 6 7 9 16 9 16 10 17 10 17 2 21 2 21 2 22 2 22 178.0786 -60.8197 56.832 57.3198 178.4215 -63.9268 -61.35 179.352 60.78 59.5391 -59.759 -178.331 -0.0113 179.9656 0.0045 -179.9529 -178.8861 59.7255 -57.2275 58.8432 -62.5453 -179.4983 -56.8354 -178.2238 64.8232 -89.9905 90.0075 32.3726 -147.6294 147.6905 -32.3114 179.9981 0.1181 0.0001 -179.8799 179.9958 -0.1153 -0.0062 179.8827 0.0092 -179.9665 179.8908 -0.0849 0.004 179.9592 -179.8864 0.0688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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= 3570 NPrTT= 18012 LenC2= 3379 LenP2D= 11998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.61D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00391 0.00895 0.00910 0.01652 0.02074 0.02187 0.02244 0.02249 0.02273 0.02293 0.02296 0.02316 0.04257 0.04413 0.05329 0.05568 0.06962 0.07617 0.09044 0.09531 0.11988 0.12652 0.12729 0.15864 0.15983 0.16000 0.16001 0.16036 0.16084 0.16240 0.21586 0.22000 0.22079 0.22940 0.23405 0.24579 0.24998 0.28687 0.33363 0.33778 0.33876 0.33951 0.34097 0.34255 0.34304 0.34740 0.35366 0.35391 0.35433 0.35532 0.36805 0.37803 0.43454 0.44645 0.45537 0.47445 0.49170 0.53125 0.53974 RFO step: Lambda=-1.22736406D-07. 1 2 3 0.00202332 0.00000184 0.00000000 0.00000217 0.00000185 0.00000185 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.78583 2.78722 1.94418 2.58432 2.58352 2.93334 2.86687 2.08797 2.09465 2.09345 2.11666 2.68086 2.68049 2.66968 2.07140 2.67022 2.07164 2.11228 2.08686 2.08978 2.07163 2.07171 2.00291 1.94874 1.95733 2.03321 1.95141 1.87920 1.89742 1.93891 1.92065 1.87385 1.92780 1.88702 1.98016 1.90476 1.90359 1.85809 2.11834 2.12361 2.04051 2.08846 2.10238 2.09233 2.08873 2.10300 2.09143 1.99808 1.91347 1.90971 1.88767 1.87485 1.87601 2.15785 2.01830 2.10703 2.15760 2.01835 2.10723 -3.06235 -0.97930 1.07735 0.96879 3.05185 -1.17470 -0.99934 -3.12398 1.10585 1.24842 -0.87622 -2.92957 0.00206 -3.13675 -0.00173 3.13788 3.10406 1.03178 -0.99157 0.96964 -1.10265 -3.12599 -1.05522 -3.12750 1.13234 -1.55580 1.54386 0.54408 -2.63945 2.61692 -0.56660 3.10076 -0.04696 -0.00081 3.13465 -3.10032 0.04861 0.00112 -3.13313 -0.00082 3.13785 -3.13632 0.00235 0.00016 -3.13935 3.13446 -0.00505 -0.00005 0.00003 0.00002 -0.00003 0.00000 -0.00009 0.00008 0.00002 0.00003 0.00000 0.00004 -0.00001 0.00001 0.00004 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00004 0.00002 0.00004 0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00014 -0.00004 -0.00001 -0.00001 -0.00004 0.00008 0.00010 0.00007 -0.00002 0.00013 0.00000 0.00003 0.00014 -0.00004 0.00013 -0.00005 0.00007 0.00007 -0.00005 0.00003 0.00003 -0.00007 0.00015 -0.00002 0.00013 0.00000 0.00046 0.00014 -0.00016 0.00004 -0.00049 0.00022 0.00009 0.00006 -0.00013 -0.00016 -0.00009 -0.00004 -0.00010 0.00016 -0.00010 0.00002 0.00007 -0.00009 0.00003 0.00006 -0.00001 0.00007 0.00032 -0.00031 0.00010 -0.00019 -0.00005 -0.00009 0.00013 -0.00005 -0.00008 0.00013 -0.00009 -0.00007 -0.00009 -0.00018 -0.00015 -0.00018 0.00078 0.00113 0.00113 0.00094 0.00129 0.00130 -0.00020 -0.00012 0.00020 0.00011 0.00060 0.00044 0.00071 0.00049 0.00033 0.00060 0.00074 0.00058 0.00085 -0.00084 -0.00044 -0.00036 0.00003 -0.00104 -0.00065 0.00059 0.00067 0.00022 0.00030 -0.00059 -0.00066 -0.00022 -0.00029 -0.00001 -0.00009 -0.00009 -0.00017 0.00001 0.00011 0.00007 0.00017 -0.00006 0.00011 0.00002 -0.00006 0.00000 -0.00032 0.00022 -0.00002 0.00003 0.00004 0.00004 -0.00006 -0.00001 -0.00002 0.00001 -0.00007 0.00002 0.00000 -0.00002 0.00005 -0.00001 -0.00001 0.00005 -0.00017 0.00019 0.00007 0.00020 0.00014 0.00002 -0.00017 -0.00016 -0.00004 0.00006 -0.00024 -0.00010 0.00015 0.00019 -0.00005 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00002 -0.00004 0.00007 -0.00005 0.00011 -0.00006 -0.00004 0.00009 -0.00005 -0.00051 -0.00044 -0.00072 -0.00067 -0.00060 -0.00089 0.00078 0.00078 0.00071 0.00077 0.00076 0.00070 0.00010 0.00022 -0.00021 -0.00004 -0.00043 -0.00026 -0.00038 -0.00044 -0.00027 -0.00039 -0.00048 -0.00031 -0.00044 -0.00227 -0.00209 -0.00207 -0.00189 -0.00232 -0.00214 0.00003 0.00007 -0.00014 -0.00010 -0.00013 -0.00008 0.00004 0.00010 0.00007 -0.00006 0.00003 -0.00010 0.00014 -0.00004 0.00008 -0.00009 -0.00031 -0.00004 -0.00002 -0.00007 -0.00001 -0.00036 0.00030 0.00008 0.00010 0.00001 0.00017 -0.00005 0.00002 0.00012 -0.00003 0.00005 -0.00003 0.00008 0.00005 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00019 0.00020 0.00020 0.00060 0.00016 -0.00033 -0.00012 -0.00052 0.00028 -0.00016 -0.00004 0.00002 0.00002 -0.00014 -0.00005 -0.00012 0.00019 -0.00009 -0.00001 0.00010 -0.00011 0.00001 0.00009 -0.00003 0.00005 0.00031 -0.00029 0.00006 -0.00012 -0.00010 0.00003 0.00007 -0.00009 0.00001 0.00008 -0.00060 -0.00051 -0.00082 -0.00085 -0.00075 -0.00106 0.00156 0.00191 0.00185 0.00170 0.00206 0.00199 -0.00010 0.00010 0.00000 0.00007 0.00017 0.00018 0.00033 0.00005 0.00006 0.00021 0.00026 0.00027 0.00042 -0.00310 -0.00253 -0.00243 -0.00186 -0.00336 -0.00279 0.00062 0.00074 0.00008 0.00020 -0.00072 -0.00073 -0.00018 -0.00019 0.00006 -0.00015 -0.00005 -0.00027 0.00015 0.00007 0.00015 0.00008 2.78552 2.78718 1.94416 2.58426 2.58351 2.93298 2.86717 2.08805 2.09475 2.09346 2.11683 2.68081 2.68051 2.66980 2.07136 2.67028 2.07162 2.11236 2.08691 2.08978 2.07164 2.07173 2.00289 1.94872 1.95752 2.03341 1.95161 1.87981 1.89758 1.93858 1.92054 1.87333 1.92809 1.88686 1.98012 1.90478 1.90361 1.85794 2.11829 2.12349 2.04070 2.08836 2.10237 2.09244 2.08862 2.10302 2.09152 1.99806 1.91352 1.91002 1.88739 1.87491 1.87588 2.15775 2.01833 2.10710 2.15751 2.01836 2.10731 -3.06295 -0.97980 1.07653 0.96795 3.05110 -1.17576 -0.99778 -3.12207 1.10770 1.25013 -0.87416 -2.92758 0.00196 -3.13665 -0.00173 3.13794 3.10423 1.03196 -0.99124 0.96969 -1.10259 -3.12579 -1.05496 -3.12723 1.13275 -1.55891 1.54133 0.54165 -2.64130 2.61356 -0.56939 3.10138 -0.04622 -0.00073 3.13485 -3.10105 0.04788 0.00094 -3.13332 -0.00076 3.13770 -3.13638 0.00208 0.00030 -3.13928 3.13462 -0.00496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000020 0.006411 0.002023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.125758e-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 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 4 8 15 9 10 4 5 11 12 13 14 6 7 9 16 10 17 18 19 20 21 22 1.4742 1.4749 1.0288 1.3676 1.3671 1.5523 1.5171 1.1049 1.1084 1.1078 1.1201 1.4187 1.4185 1.4127 1.0961 1.413 1.0963 1.1178 1.1043 1.1059 1.0963 1.0963 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 4 4 8 9 4 4 4 5 5 11 1 1 1 3 3 13 3 3 6 5 5 9 5 5 10 1 1 1 18 18 19 2 2 6 2 2 7 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 8 15 15 10 5 11 12 11 12 12 3 13 14 13 14 14 6 7 7 9 16 16 10 17 17 18 19 20 19 20 20 6 21 21 7 22 22 114.7581 111.6544 112.1469 116.4945 111.8077 107.6703 108.7139 111.0915 110.0454 107.3638 110.455 108.1184 113.4548 109.1347 109.0674 106.4605 121.372 121.6742 116.9128 119.6598 120.4573 119.8819 119.6754 120.4933 119.83 114.4817 109.6338 109.4184 108.1558 107.4208 107.4872 123.6358 115.6402 120.7238 123.6216 115.6429 120.7354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 8 8 8 15 15 15 4 4 4 15 15 15 10 10 9 9 5 5 5 11 11 11 12 12 12 4 4 11 11 12 12 3 3 7 7 3 3 6 6 5 5 16 16 5 5 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 4 4 4 4 4 4 8 8 8 8 8 8 9 9 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 3 13 14 3 13 14 18 19 20 18 19 20 6 21 7 22 1 13 14 1 13 14 1 13 14 6 7 6 7 6 7 9 16 9 16 10 17 10 17 2 21 2 21 2 22 2 -175.4596 -56.1095 61.7274 55.5078 174.8579 -67.3052 -57.2578 -178.9908 63.3607 71.5295 -50.2035 -167.852 0.1182 -179.7225 -0.0989 179.7872 177.8497 59.1165 -56.8126 55.5561 -63.1771 -179.1062 -60.4594 -179.1927 64.8782 -89.1408 88.4568 31.1732 -151.2291 149.9385 -32.4638 177.6606 -2.6904 -0.0466 179.6023 -177.6355 2.785 0.0643 -179.5152 -0.0472 179.7857 -179.6982 0.1347 0.009 -179.8715 179.5914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:8,3,6,7,4,9,10,5,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,8.3,10.2/rA:22NN2CCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s1;s2s6;s2s7;s3;s3;s4;s4;s1;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.478238 0.000000 2.476970 4.286176 0.000000 1.459053 5.068047 1.535531 0.000000 3.798851 2.795329 1.490847 2.510814 0.000000 4.620922 2.417592 2.497516 3.335523 1.390491 0.000000 4.607180 2.417648 2.497432 3.335590 1.390480 2.405169 0.000000 1.455737 7.389999 3.772995 2.400173 4.910392 5.646414 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15936 0.83098 0.84053 0.74420 0.90736 1.14369 1.00001 0.08248 0.33792 0.21045 1.15977 0.83034 0.89401 0.72585 1.13595 0.93356 0.86000 0.28659 -0.12083 0.28423 1.17420 0.81413 0.72340 0.68010 0.87124 0.94368 0.89070 0.08956 0.22561 0.14377 1.17432 0.81422 0.73620 0.60403 0.80331 0.95024 0.88942 0.01390 0.28764 0.11946 1.17438 0.81394 0.76430 0.33428 0.90798 0.93536 0.75676 -0.13806 -0.21010 0.14939 1.17432 0.81400 0.75273 0.52344 0.91696 0.94348 0.79250 0.05835 0.16019 0.22115 1.17432 0.81400 0.75252 0.52304 0.91729 0.94177 0.79383 0.06388 0.15331 0.22511 1.17423 0.81438 0.73508 0.67283 0.89102 0.94784 0.86588 0.17063 0.22919 0.14664 1.17439 0.81414 0.76934 0.47503 0.91648 0.91856 0.76968 0.17319 0.12653 0.21439 1.17439 0.81414 0.76933 0.47396 0.91501 0.92075 0.76903 0.17257 0.12892 0.21389 0.51391 0.25024 0.51710 0.28024 0.51972 0.24857 0.52177 0.27739 0.51365 0.23895 0.51815 0.23392 0.51867 0.23830 0.52009 0.28601 0.51738 0.25044 0.51672 0.25331 0.52238 0.23438 0.52250 0.23477 2.9830 -1.0930 0.2844 3.1896 -70.6314 -53.8589 -62.7484 -4.7061 -4.0143 -2.0317 -8.2185 8.5540 -0.3354 -4.7061 -4.0143 -2.0317 33.2223 1.3023 5.0150 -21.1269 -14.9881 -0.0159 -3.4247 0.1861 0.5507 -6.4834 -2459.6677 -291.2285 -194.1798 -52.4565 -47.1213 3.9238 -0.8814 15.8320 -1.3401 -409.9740 -439.9120 -85.5895 -25.5610 11.6240 -0.2596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:8,3,6,7,4,9,10,5,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,8.3,10.2/rA:22NN2CCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s1;s2s6;s2s7;s3;s3;s4;s4;s1;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.569843 0.000000 2.486399 4.390275 0.000000 1.474197 5.143417 1.552258 0.000000 3.834365 2.873809 1.517083 2.541791 0.000000 4.669739 2.450793 2.560266 3.393160 1.418650 0.000000 4.696904 2.450510 2.563872 3.390854 1.418454 2.417900 0.000000 1.474933 7.557029 3.838308 2.483922 5.021018 5.740470 5.806057 0.000000 5.976426 1.367566 3.849186 4.610831 2.447841 1.412736 2.760032 6.968786 0.000000 5.997093 1.367141 3.851845 4.609407 2.448111 2.760402 1.413022 7.020997 2.325394 0.000000 2.672985 4.906807 1.104905 2.161369 2.174574 2.726311 3.431416 4.044939 4.116222 4.595905 0.000000 2.729732 4.894948 1.108443 2.177665 2.164018 3.417721 2.720231 4.137968 4.581658 4.108231 1.783387 0.000000 2.101482 5.049016 2.182674 1.107804 2.776910 3.167245 3.786724 2.695510 4.332871 4.787283 2.505052 3.090692 0.000000 2.177685 5.021717 2.190906 1.120086 2.762484 3.770422 3.145674 2.825935 4.764177 4.306174 3.088082 2.539562 1.784661 0.000000 1.028817 6.910877 2.682680 2.085917 4.112414 5.145514 4.800238 2.092363 6.441240 6.179834 2.937283 2.489121 2.976748 2.549596 0.000000 4.569829 3.426738 2.786669 3.494909 2.188736 1.096136 3.424597 5.588313 2.177237 3.855609 2.545888 3.767398 3.066662 4.132519 5.157060 0.000000 4.620905 3.426189 2.793432 3.492213 2.189051 3.424975 1.096267 5.710413 3.855337 2.177042 3.782009 2.547064 4.143915 3.050806 4.519038 4.353987 0.000000 2.188892 7.626266 4.266204 2.807939 5.280956 6.099923 5.828597 1.117773 7.207287 6.988110 4.715841 4.481531 3.082377 2.691774 2.595936 6.114209 5.618983 0.000000 2.118851 8.557719 4.604435 3.424397 5.916796 6.659024 6.721930 1.104321 7.941299 7.992282 4.669535 4.759254 3.705120 3.819153 2.389798 6.438235 6.556192 1.799503 0.000000 2.117288 7.547117 4.155676 2.771151 5.182403 5.642301 6.098700 1.105864 6.830259 7.197747 4.233815 4.700677 2.517372 3.228875 2.985605 5.347659 6.185761 1.792345 1.782246 0.000000 6.758658 2.090330 4.742862 5.439144 3.447616 2.186342 3.855882 7.684488 1.096258 3.302093 4.842990 5.548127 4.999646 5.672369 7.303866 2.518939 4.950679 7.976791 8.649821 7.417342 0.000000 6.791051 2.090023 4.746625 5.436564 3.447913 3.856300 2.186759 7.768758 3.302236 1.096303 5.563529 4.837357 5.694468 4.971557 6.886415 4.951011 2.518646 7.618194 8.733177 8.016071 4.172395 0.000000 3.7884357 0.5493518 0.5212128 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= 122 122 122 122 122 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 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= 3570 NPrTT= 18012 LenC2= 3373 LenP2D= 11923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.70D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -420.777632989728 -420.840318835170 -0.062685845442 -420.940601960620 -0.100283125450 -420.943168851207 -0.002566890586 -420.946526923426 -0.003358072220 -420.946954635456 -0.000427712029 -420.946972115650 -0.000017480194 -420.946973791394 -0.000001675744 -420.946803613493 0.000170177901 -420.946803791282 -0.000000177789 -420.946803750066 0.000000041216 -420.946803817300 -0.000000067234 -420.946803818344 -0.000000001044 -420.946803818366 -0.000000000021 -420.946803818394 -0.000000000028 -420.946803818401 -0.000000000007 -420.946803818 16 4.194914154216e+02 -1.964978971502e+03 6.312212666250e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31095923. IVT= 66458 IEndB= 66458 NGot= 2818572288 MDV= 2788470706 LenX= 2788470706 LenY= 2788454889 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17360388e+00 -4.30009430e-01 1.11897886e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000825316 0.011090152 0.005236185 -0.011974791 -0.000382099 -0.003871234 0.007242063 0.002477921 0.007532529 -0.004822587 0.001053398 0.007071303 0.021623571 -0.000512414 0.010318047 0.001391663 0.008215787 -0.000837973 0.000959900 -0.007904193 -0.000920781 0.011438304 0.001377323 0.002771083 -0.015928547 0.011254176 -0.006557100 -0.015871917 -0.011657270 -0.006114557 0.004444041 0.005030580 0.000283745 0.003178109 -0.006539058 0.002114681 0.000424223 0.005098402 -0.003225892 -0.007735932 -0.009620356 -0.010099250 0.001434347 -0.004650206 0.009882376 0.003695601 0.005641100 0.001922082 0.003690903 -0.005607364 0.002098889 0.000541076 -0.009284010 -0.013090937 0.007195218 0.000479645 0.001217609 -0.001860256 0.004578188 -0.003196865 -0.004140422 0.007086898 -0.001349891 -0.004099250 -0.007226600 -0.001184050 0.021623571 0.007066791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -420.955661672633 -420.955690385306 -0.000028712674 -420.955689778558 0.000000606748 -420.955660050684 0.000029727874 -420.955660215619 -0.000000164934 -420.955660197644 0.000000017975 -420.955660249153 -0.000000051509 -420.955660251532 -0.000000002380 -420.955660251588 -0.000000000056 -420.955660251623 -0.000000000035 -420.955660251616 0.000000000008 -420.955660252 11 4.187997955873e+02 -1.948237453749e+03 6.233206593398e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31093930. IVT= 66458 IEndB= 66458 NGot= 2818572288 MDV= 2788470706 LenX= 2788470706 LenY= 2788454889 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= 7750 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 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 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 -13.995734 -13.984414 -9.934994 -9.934749 -9.933632 -9.927227 -9.915226 -9.914722 -9.914277 -9.908378 -0.861063 -0.823470 -0.751081 -0.690812 -0.676863 -0.607357 -0.571037 -0.563710 -0.536525 -0.456530 -0.447642 -0.433316 -0.421366 -0.401416 -0.392587 -0.382279 -0.366336 -0.356573 -0.340628 -0.327789 -0.323884 -0.319646 -0.302907 -0.247202 -0.239519 -0.199670 -0.170342 -0.059035 -0.049328 0.058431 0.075826 0.087197 0.098685 0.108947 0.113547 0.134634 0.144146 0.147730 0.149105 0.159629 0.162156 0.163376 0.169109 0.185322 0.187442 0.208202 0.221360 0.228297 0.244650 0.261337 0.277546 0.280219 0.282041 0.294506 0.304924 0.322991 0.331363 0.336218 0.349106 0.351141 0.355856 0.365861 0.380633 0.402969 0.412661 0.416724 0.434997 0.447427 0.479898 0.496441 0.514472 0.544378 0.566309 0.594240 0.615532 0.623616 0.632754 0.673411 0.679410 0.737318 0.765318 0.777175 0.841770 0.844630 0.893384 0.909787 0.932960 0.942884 0.985541 1.012690 1.017536 1.031449 1.059366 1.084167 1.104160 1.114437 1.156190 1.183385 1.193974 1.251587 1.344071 1.346826 1.478199 1.487748 22.336000 22.505980 22.512796 22.554147 22.599764 22.653265 22.662463 22.719670 31.490108 31.510311 22.046842 22.049780 15.955725 15.955748 15.956026 15.959435 15.954121 15.954215 15.958784 15.956354 1.824005 1.757265 1.625430 1.656966 1.550140 1.529170 1.549524 1.490194 1.387537 1.117043 1.213623 1.291100 1.320553 1.225782 1.278850 1.195970 1.074782 1.086921 1.286811 1.231993 1.294521 1.424153 1.218639 1.365360 1.156404 1.869965 1.630167 1.659126 1.415801 1.132374 1.721808 1.092817 1.175829 1.155788 1.176535 1.269194 1.298949 1.326365 1.317898 1.269708 1.355176 1.074816 1.093865 1.142377 1.126104 1.239518 1.271361 1.306909 1.262621 1.218680 1.524235 1.014594 1.290076 1.597363 1.556136 1.454602 1.836703 1.826949 2.271202 1.823474 1.310129 1.927473 1.687290 2.027519 2.146785 1.747450 2.601327 2.185468 2.085235 2.306691 2.122248 2.185350 2.423068 2.865796 2.278019 2.236331 2.087431 2.000867 2.276828 2.243869 2.233749 2.347712 2.640674 2.899697 2.932697 2.975853 2.601058 3.010461 2.918725 3.053312 3.045392 2.479196 2.616847 2.682781 2.523219 2.736205 2.579516 2.615612 2.598295 3.082534 2.711564 3.044005 3.494847 3.450504 57.407952 57.406853 57.397990 57.399833 57.400590 57.386878 57.396208 57.384821 80.073207 80.070297 4.187997955873D+02 PT429.100S 2017-07-17T12:39:38.000+02:00 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 N N C C C C C C C C H H H H H H H H H H H H -0.256991 0.010547 -0.556401 -0.392728 0.511742 -0.357121 -0.359066 -0.647729 -0.351731 -0.351986 0.235851 0.202657 0.231710 0.200844 0.247403 0.247933 0.243030 0.193906 0.232184 0.229974 0.243244 0.242730 0.00000 -9.92723 -9.91523 -9.91472 -9.91428 -9.90838 -0.86106 -0.82347 -0.75108 -0.69081 -0.67686 -0.60736 -0.57104 -0.56371 -0.53652 -0.45653 -0.44764 -0.43332 -0.42137 -0.40142 -0.39259 -0.38228 -0.36634 -0.35657 -0.34063 -0.32779 -0.32388 -0.31965 -0.30291 -0.24720 -0.23952 -0.19967 -0.17034 -0.05904 -0.04933 0.05843 0.07583 0.08720 0.09869 0.10895 0.11355 0.13463 0.14415 0.14773 0.14910 0.15963 0.16216 0.16338 0.16911 0.18532 0.18744 0.20820 0.22136 0.22830 0.24465 0.26134 0.27755 0.28022 0.28204 0.29451 0.30492 0.32299 0.33136 0.33622 0.34911 0.35114 0.35586 0.36586 0.38063 0.40297 0.41266 0.41672 0.43500 0.44743 0.47990 0.49644 0.51447 0.54438 0.56631 0.59424 0.61553 0.62362 0.63275 0.67341 0.67941 0.73732 0.76532 0.77717 0.84177 0.84463 0.89338 0.90979 0.93296 0.94288 0.98554 1.01269 1.01754 1.03145 1.05937 1.08417 1.10416 1.11444 1.15619 1.18338 1.19397 1.25159 1.34407 1.34683 1.47820 1.48775 22.33600 22.50598 22.51280 22.55415 22.59976 22.65327 22.66246 22.71967 31.49011 31.51031 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 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 -13.99573 -13.98441 -9.93499 -9.93475 -9.93363 -9.92723 -9.91523 -9.91472 -9.91428 -9.90838 -0.86106 -0.82347 -0.75108 -0.69081 -0.67686 -0.60736 -0.57104 -0.56371 -0.53652 -0.45653 -0.44764 -0.43332 -0.42137 -0.40142 -0.39259 -0.38228 -0.36634 -0.35657 -0.34063 -0.32779 -0.32388 -0.31965 -0.30291 -0.24720 -0.23952 -0.19967 -0.17034 -0.05904 -0.04933 0.05843 0.07583 0.08720 0.09869 0.10895 0.11355 0.13463 0.14415 0.14773 0.14910 0.15963 0.16216 0.16338 0.16911 0.18532 0.18744 0.20820 0.22136 0.22830 0.24465 0.26134 0.27755 0.28022 0.28204 0.29451 0.30492 0.32299 0.33136 0.33622 0.34911 0.35114 0.35586 0.36586 0.38063 0.40297 0.41266 0.41672 0.43500 0.44743 0.47990 0.49644 0.51447 0.54438 0.56631 0.59424 0.61553 0.62362 0.63275 0.67341 0.67941 0.73732 0.76532 0.77717 0.84177 0.84463 0.89338 0.90979 0.93296 0.94288 0.98554 1.01269 1.01754 1.03145 1.05937 1.08417 1.10416 1.11444 1.15619 1.18338 1.19397 1.25159 1.34407 1.34683 1.47820 1.48775 22.33600 22.50598 22.51280 22.55415 22.59976 22.65327 22.66246 22.71967 31.49011 31.51031 0.00000 0.59309 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00240 -0.11032 0.02294 -0.00004 0.02116 0.02944 -0.00242 0.04725 -0.00848 0.01003 -0.01224 0.01413 -0.00497 -0.00941 -0.00048 0.00273 -0.00753 0.00568 -0.00663 -0.00694 -0.00215 -0.00536 0.00167 0.00191 -0.00104 0.00047 -0.03469 0.00516 -0.00133 -0.06108 0.01113 -0.00062 -0.01717 -0.02457 -0.01228 0.02363 -0.01367 -0.00412 -0.00534 -0.00504 -0.01379 -0.00965 0.00277 -0.00251 -0.00772 0.00460 -0.00382 0.01731 -0.00017 0.02173 0.01492 0.00464 -0.00163 -0.00655 -0.00161 -0.00535 -0.00678 -0.02797 -0.03157 -0.00125 0.00322 0.01186 -0.02237 0.00699 -0.00404 0.00129 0.00484 -0.00094 -0.01313 0.00152 -0.00001 0.01107 -0.00497 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0.73453 0.61466 0.79081 0.94134 0.88209 0.01824 0.27538 0.11791 1.17446 0.81400 0.76255 0.37586 0.89418 0.91992 0.74844 -0.12929 -0.21441 0.15288 1.17438 0.81404 0.75230 0.55040 0.90392 0.93207 0.78231 0.06072 0.15436 0.22601 1.17438 0.81404 0.75187 0.55220 0.90285 0.93092 0.78464 0.05428 0.15496 0.23250 1.17429 0.81444 0.73334 0.68035 0.87018 0.93910 0.86511 0.15840 0.23358 0.15576 1.17444 0.81418 0.76883 0.49270 0.89916 0.91058 0.76758 0.16823 0.11646 0.21869 1.17444 0.81418 0.76887 0.49130 0.90197 0.90973 0.76578 0.17006 0.11702 0.21749 0.51006 0.25453 0.51252 0.28566 0.51530 0.26178 0.51254 0.28846 0.50636 0.23956 0.51369 0.24952 0.51404 0.25357 0.51082 0.29635 0.51280 0.26311 0.51286 0.25912 0.51649 0.24584 0.51655 0.24617 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 N N C C C C C C C C H H H H H H H H H H H H -0.292116 -0.007669 -0.550915 -0.363593 0.501406 -0.350527 -0.352629 -0.624574 -0.330843 -0.330846 0.235411 0.201818 0.222922 0.198998 0.254082 0.236797 0.232386 0.192825 0.224087 0.228019 0.237676 0.237285 0.00000 1.26260399e+00 -3.86757802e-01 1.85241712e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2092 -0.9830 0.4708 3.3893 -69.4916 -54.0724 -62.8950 -3.6800 -3.0931 -2.1106 -7.3386 8.0806 -0.7420 -3.6800 -3.0931 -2.1106 45.4851 2.8295 5.1342 -21.5989 -13.4817 3.5368 -0.3473 0.1637 0.7282 -5.7942 -2530.7842 -296.4003 -200.3433 -37.4453 -33.0769 5.2396 2.2522 19.6267 3.9319 -425.0208 -454.5374 -87.2531 -22.6082 13.6730 -1.6654 0 -420.9556603 5.201E-9 4.283E-5 -5.4560596,6.0077026,-0.551643,-2.7359835,-2.299612,-1.5692152 C01 [X(C8H12N2)] 1.262604 -0.3867578 0.1852417 @ -0.000028484 0.000043942 -0.000009299 0.000051179 0.000020537 0.000015896 0.000183855 -0.000004529 -0.000137568 -0.000045786 -0.000037190 0.000133161 -0.000106122 0.000031269 -0.000039133 0.000044235 0.000004908 0.000057637 0.000031626 -0.000030128 -0.000008673 -0.000023659 0.000017327 -0.000032935 -0.000071642 -0.000018919 -0.000026423 -0.000033716 -0.000009134 0.000001500 -0.000030911 0.000009793 0.000039872 -0.000011082 0.000004109 0.000052803 0.000020453 0.000009213 -0.000002316 0.000006601 -0.000023368 -0.000044836 -0.000018577 -0.000006989 0.000019578 0.000005455 -0.000006855 -0.000002583 0.000008750 0.000000443 -0.000008812 0.000005954 -0.000009000 -0.000013655 0.000005863 -0.000005712 -0.000001007 0.000011896 0.000013192 -0.000002736 -0.000005086 0.000003711 0.000010109 -0.000000801 -0.000006621 -0.000000582 124.099 AuxInfo=1/0/N:8,3,6,7,4,9,10,5,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,8.3,10.2/rA:22NN2CCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s1;s2s6;s2s7;s3;s3;s4;s4;s1;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000143276 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:8,3,6,7,4,9,10,5,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,8.3,10.2/rA:22NN2CCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s1;s2s6;s2s7;s3;s3;s4;s4;s1;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31889.inp" -scrdir="/scratch/" chk=000143276-Freq.chk nprocshared=8 mem=21GB #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 000143276 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000157 0.000046 0.012464 0.004161 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.743061e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 485.1613167221 124 288 124 37 37 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 0 124.099 AuxInfo=1/0/N:8,3,6,7,4,9,10,5,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,8.3,10.2/rA:22NN2CCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s1;s2s6;s2s7;s3;s3;s4;s4;s1;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.569843 0.000000 2.486399 4.390276 0.000000 1.474197 5.143417 1.552258 0.000000 3.834365 2.873809 1.517084 2.541791 0.000000 4.669739 2.450794 2.560266 3.393160 1.418650 0.000000 4.696904 2.450511 2.563872 3.390854 1.418454 2.417900 0.000000 1.474934 7.557030 3.838308 2.483922 5.021019 5.740471 5.806058 0.000000 5.976426 1.367565 3.849187 4.610831 2.447841 1.412737 2.760032 6.968787 0.000000 5.997093 1.367141 3.851846 4.609407 2.448111 2.760402 1.413022 7.020998 2.325394 0.000000 2.672984 4.906807 1.104904 2.161369 2.174574 2.726311 3.431416 4.044939 4.116223 4.595905 0.000000 2.729732 4.894948 1.108442 2.177665 2.164018 3.417721 2.720231 4.137969 4.581658 4.108231 1.783386 0.000000 2.101482 5.049016 2.182674 1.107804 2.776910 3.167245 3.786724 2.695510 4.332871 4.787283 2.505051 3.090692 0.000000 2.177685 5.021718 2.190906 1.120086 2.762484 3.770422 3.145674 2.825936 4.764177 4.306174 3.088082 2.539563 1.784661 0.000000 1.028816 6.910876 2.682679 2.085917 4.112414 5.145513 4.800237 2.092364 6.441240 6.179834 2.937282 2.489120 2.976748 2.549595 0.000000 4.569829 3.426738 2.786669 3.494909 2.188736 1.096136 3.424597 5.588314 2.177237 3.855608 2.545889 3.767398 3.066662 4.132519 5.157059 0.000000 4.620905 3.426189 2.793432 3.492213 2.189051 3.424975 1.096267 5.710413 3.855337 2.177042 3.782008 2.547064 4.143915 3.050806 4.519038 4.353987 0.000000 2.188892 7.626267 4.266203 2.807939 5.280956 6.099923 5.828596 1.117773 7.207287 6.988110 4.715840 4.481531 3.082377 2.691774 2.595936 6.114209 5.618983 0.000000 2.118851 8.557719 4.604435 3.424397 5.916796 6.659023 6.721930 1.104320 7.941299 7.992282 4.669534 4.759254 3.705119 3.819153 2.389798 6.438235 6.556191 1.799503 0.000000 2.117288 7.547117 4.155676 2.771152 5.182403 5.642301 6.098700 1.105864 6.830260 7.197747 4.233814 4.700677 2.517372 3.228875 2.985605 5.347660 6.185761 1.792345 1.782246 0.000000 6.758658 2.090330 4.742862 5.439144 3.447615 2.186342 3.855882 7.684488 1.096258 3.302093 4.842990 5.548128 4.999646 5.672369 7.303866 2.518939 4.950679 7.976790 8.649820 7.417342 0.000000 6.791051 2.090023 4.746626 5.436564 3.447913 3.856300 2.186759 7.768758 3.302236 1.096303 5.563529 4.837357 5.694468 4.971557 6.886415 4.951010 2.518647 7.618194 8.733177 8.016071 4.172394 0.000000 C8H12N2 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 0 124.099 AuxInfo=1/0/N:8,3,6,7,4,9,10,5,1,2/E:(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,8.3,10.2/rA:22NN2CCC3C3C3CC3C3HHHHHHHHHHHH/rB:;;s1s3;s3;s5;s5;s1;s2s6;s2s7;s3;s3;s4;s4;s1;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.7884354 0.5493517 0.5212127 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= 3570 NPrTT= 18012 LenC2= 3373 LenP2D= 11923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.70D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -420.802810699769 -420.859403302091 -0.056592602323 -420.949417470563 -0.090014168471 -420.952200613891 -0.002783143329 -420.955493657519 -0.003293043628 -420.955721755337 -0.000228097818 -420.955744522833 -0.000022767496 -420.955746571477 -0.000002048643 -420.955663383242 0.000083188235 -420.955663502988 -0.000000119747 -420.955663477295 0.000000025693 -420.955663533227 -0.000000055931 -420.955663534832 -0.000000001606 -420.955663534897 -0.000000000065 -420.955663534928 -0.000000000031 -420.955663534928 0.000000000000 -420.955663535 16 4.187998001906e+02 -1.948237389288e+03 6.233206088405e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31094138. IVT= 66666 IEndB= 66666 NGot= 2818572288 MDV= 2788470498 LenX= 2788470498 LenY= 2788454681 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= 7750 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= 2818571940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31090198. 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= 7750 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= 4.67D-15 1.45D-09 XBig12= 1.83D+02 8.25D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 7.35D+01 1.85D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 4.30D-01 8.73D-02. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 3.70D-04 2.46D-03. 35 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 4.61D-08 2.72D-05. 4 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 1.25D-12 1.31D-07. 1 vectors produced by pass 6 Test12= 4.67D-15 1.45D-09 XBig12= 2.42D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 304 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.324 -0.693 97.068 10.990 0.573 65.349 202.046 -1.652 193.180 35.358 2.266 107.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT437.800S 2017-07-17T12:41:02.000+02:00 -13.99574 -13.98441 -9.93500 -9.93475 -9.93363 -9.92722 -9.91523 -9.91473 -9.91428 -9.90838 -0.86106 -0.82347 -0.75108 -0.69081 -0.67686 -0.60736 -0.57104 -0.56371 -0.53653 -0.45653 -0.44764 -0.43332 -0.42137 -0.40142 -0.39259 -0.38228 -0.36633 -0.35657 -0.34063 -0.32779 -0.32388 -0.31964 -0.30291 -0.24720 -0.23952 -0.19967 -0.17034 -0.05904 -0.04933 0.05843 0.07582 0.08720 0.09868 0.10895 0.11355 0.13463 0.14415 0.14772 0.14910 0.15963 0.16216 0.16337 0.16911 0.18532 0.18744 0.20820 0.22136 0.22829 0.24464 0.26133 0.27753 0.28022 0.28202 0.29450 0.30493 0.32300 0.33137 0.33621 0.34910 0.35114 0.35585 0.36586 0.38064 0.40295 0.41266 0.41672 0.43499 0.44743 0.47989 0.49645 0.51448 0.54438 0.56631 0.59424 0.61553 0.62363 0.63275 0.67341 0.67941 0.73734 0.76533 0.77717 0.84177 0.84463 0.89338 0.90978 0.93296 0.94288 0.98554 1.01268 1.01755 1.03145 1.05937 1.08416 1.10416 1.11443 1.15619 1.18339 1.19397 1.25158 1.34407 1.34683 1.47820 1.48774 22.33600 22.50598 22.51280 22.55415 22.59977 22.65327 22.66246 22.71967 31.49011 31.51031 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 N N C C C C C C C C H H H H H H H H H H H H -0.292128 -0.007655 -0.550897 -0.363615 0.501464 -0.350502 -0.352742 -0.624558 -0.330818 -0.330884 0.235413 0.201807 0.222937 0.198995 0.254085 0.236816 0.232396 0.192820 0.224086 0.228015 0.237679 0.237284 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.038042 -0.007655 -0.113676 0.058317 0.501464 -0.113685 -0.120346 0.020363 -0.093138 -0.093601 0.00000 1.26221750e+00 -3.95680626e-01 1.68077937e-01 1.26323646e+02 -6.93282404e-01 9.70680132e+01 1.09902601e+01 5.73304734e-01 6.53491290e+01 -12.1354 -7.2076 -0.0004 0.0004 0.0008 11.6733 28.0519 74.2483 84.9845 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 27.8847 74.2091 84.9294 103.9923 207.4440 238.3610 279.0191 337.2154 369.5975 382.5400 525.4700 579.6148 657.8197 663.7721 751.8475 799.1919 806.2138 835.6840 887.9396 958.5476 961.2124 970.9598 976.2969 1007.1341 1029.4625 1062.6469 1082.1869 1109.1732 1126.2409 1164.9293 1208.3913 1217.6492 1228.7944 1271.0713 1290.9323 1311.1298 1336.1657 1359.6629 1404.4071 1436.2276 1450.6210 1466.7540 1467.1198 1476.1883 1489.6555 1497.7724 1556.5880 1589.6954 2854.2140 2877.6018 2983.8622 3006.7472 3016.0343 3059.8810 3076.8864 3122.5335 3123.4619 3143.8734 3150.7783 3446.5698 3.0156 3.4565 2.0466 2.5055 2.7038 1.3237 4.8737 2.4316 2.4881 3.2249 3.4398 4.4155 1.3753 6.1417 3.4339 1.1768 2.0602 2.0846 1.2475 1.6859 5.1533 1.7611 1.4933 1.6974 2.9289 2.1888 1.4775 1.2788 1.6529 3.1143 1.5043 1.3753 2.1468 1.1866 1.5840 5.4553 1.2799 1.3360 2.0263 1.1457 1.2018 1.8614 1.1233 1.0933 1.0685 1.0658 6.7452 5.7498 1.0706 1.0561 1.0647 1.0843 1.0758 1.1004 1.0996 1.0865 1.0884 1.0961 1.0994 1.0745 0.0014 0.0112 0.0087 0.0160 0.0686 0.0443 0.2236 0.1629 0.2002 0.2780 0.5596 0.8740 0.3506 1.5943 1.1437 0.4429 0.7890 0.8577 0.5795 0.9126 2.8053 0.9782 0.8386 1.0144 1.8288 1.4562 1.0195 0.9270 1.2353 2.4900 1.2942 1.2014 1.9098 1.1295 1.5553 5.5253 1.3463 1.4551 2.3548 1.3924 1.4900 2.3594 1.4245 1.4037 1.3970 1.4087 9.6292 8.5611 5.1388 5.1527 5.5854 5.7754 5.7657 6.0702 6.1336 6.2413 6.2562 6.3833 6.4306 7.5199 0.4247 1.3344 2.1428 3.4989 2.3156 2.7090 0.8217 0.0940 0.0069 4.3381 30.4196 37.5599 89.0684 2.3627 0.1814 2.3565 25.8620 33.7957 0.0757 0.7441 3.8475 4.8083 0.1031 3.4790 4.8488 3.5177 11.3715 1.5963 29.8590 32.5699 0.9797 1.9785 3.8617 4.7295 5.6432 1.7958 0.9677 15.2097 16.9483 2.5453 21.7007 6.6857 11.5047 5.3795 15.6542 8.3353 12.4496 55.6141 80.5085 162.3214 21.0087 35.3432 46.6250 25.0471 38.9099 5.5986 12.9130 59.6154 0.2467 1.1151 7 7 6 6 6 6 6 6 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