Gaussian 09 GINC-KIMIK2019 CBGUSER 000251488 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:13,10,9,12,11,6,8,7,14,15,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23O1OO1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s6;s6;s6;s7;s5s9;s8;s10s11;s1s4s12;s2s3s8;s9;s10;s4;s12;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4485.inp" -scrdir="/scratch/" chk=000251488.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R23 R24 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 14 15 23 15 7 14 18 11 21 22 7 8 9 10 12 15 11 16 13 17 13 14 19 20 1.2174 1.3754 0.9982 1.2087 1.4113 1.4192 1.023 1.4179 1.012 1.0104 1.4176 1.4567 1.4104 1.421 1.3528 1.4947 1.396 1.0948 1.3777 1.0901 1.4263 1.4724 1.097 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 7 14 11 11 21 7 7 8 4 4 6 6 6 12 6 6 11 7 7 13 5 5 9 8 8 14 10 10 11 1 1 4 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 14 18 18 21 22 22 8 9 9 6 10 10 12 15 15 11 16 16 13 17 17 9 13 13 14 19 19 11 20 20 4 12 12 3 8 8 112.3526 123.0775 118.9894 117.933 115.6539 115.8618 111.5773 117.8045 118.8839 123.3115 120.0619 119.6344 120.3029 121.4757 119.191 119.3322 120.5888 119.3292 120.0815 120.0923 119.7026 120.205 120.5534 119.2645 120.0154 122.1197 122.8079 115.0672 120.1126 120.2789 119.6049 118.1317 126.4163 115.4519 119.4913 110.1948 130.3131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D48 D49 D50 D51 D52 D53 D54 23 23 14 14 18 18 7 7 18 18 21 21 22 22 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 15 15 6 6 12 12 6 6 16 16 7 7 17 17 5 5 9 9 8 8 19 19 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 7 7 7 7 14 14 14 14 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 3 8 6 10 6 10 1 12 1 12 9 13 9 13 4 10 4 10 12 15 12 15 11 16 11 16 13 17 13 17 14 19 14 19 2 3 2 3 5 13 5 13 11 20 11 20 10 20 10 20 1 4 1 4 -0.0071 -179.7279 -0.2264 -179.9193 179.9374 0.2446 179.5278 -0.5474 -0.6344 179.2904 -21.9379 162.7519 -155.2673 29.4225 0.9149 -179.3943 -178.9767 0.714 -0.8334 179.5472 179.0531 -0.5663 -0.7256 179.0226 179.389 -0.8628 179.3561 -0.739 -0.336 179.5689 0.0433 179.1728 179.6621 -1.2083 -152.5904 27.7283 27.7819 -151.8994 -174.9165 0.3585 5.3372 -179.3877 -0.0422 179.2639 -179.9466 -0.6405 175.3687 -3.9421 0.0328 -179.278 -179.4443 0.6381 1.3634 -178.5542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29742 LenC2= 5222 LenP2D= 18137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.77D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00980 0.01330 0.01410 0.01493 0.01603 0.01654 0.01695 0.01774 0.01872 0.01905 0.01969 0.01980 0.02043 0.02064 0.02095 0.02108 0.02180 0.03848 0.06149 0.15240 0.15988 0.16000 0.16002 0.16007 0.16008 0.16026 0.16118 0.22422 0.23066 0.23437 0.23758 0.24148 0.24843 0.24943 0.25006 0.25215 0.27576 0.32413 0.32914 0.34008 0.34189 0.34811 0.34885 0.35015 0.38461 0.39446 0.40329 0.41457 0.42007 0.42773 0.43446 0.43900 0.45299 0.45757 0.46785 0.47961 0.48911 0.51121 0.52359 0.58365 0.82051 0.99799 RFO step: Lambda=-1.05092120D-06. 1 2 3 0.00150088 0.00000267 0.00000000 0.00000256 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D48 D49 D50 D51 D52 D53 D54 2.40628 2.65159 1.87946 2.37517 2.64576 2.66355 1.93747 2.63699 1.91976 1.91897 2.71873 2.77469 2.68629 2.68155 2.62270 2.83000 2.67440 2.06466 2.64446 2.07223 2.70463 2.76757 2.06218 2.07214 1.89242 2.19566 2.07790 2.00963 2.10549 2.11274 2.06481 2.03586 2.06932 2.17800 2.09156 2.09730 2.09433 2.10736 2.11654 2.05928 2.11829 2.06823 2.09667 2.10431 2.08713 2.09175 2.10820 2.09731 2.07768 2.15161 2.10763 2.02394 2.10244 2.09002 2.09073 2.11694 2.18190 1.98432 2.09851 1.96129 2.22339 0.00131 -3.13884 0.00035 3.14147 -3.14075 0.00037 -3.13809 -0.00191 0.00302 3.13920 0.00749 -3.13571 3.13110 -0.01210 0.00079 -3.14033 3.14114 0.00002 -0.00019 -3.14104 -3.14046 0.00188 0.00059 3.14031 3.14083 -0.00263 -3.14158 -0.00018 -0.00046 3.14094 -0.00154 3.14057 3.13933 -0.00174 -3.13280 0.01037 0.00952 -3.13050 3.13926 -0.00074 -0.00043 -3.14043 0.00031 -3.14066 -3.14109 0.00113 -3.13973 0.00124 0.00028 3.14125 3.13844 0.00249 -0.00365 -3.13959 0.00008 -0.00013 0.00004 -0.00011 0.00005 -0.00010 -0.00002 -0.00005 -0.00013 -0.00015 0.00003 0.00000 -0.00006 -0.00003 0.00001 -0.00016 -0.00004 -0.00001 -0.00010 -0.00003 -0.00002 -0.00009 -0.00001 -0.00004 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00004 0.00005 -0.00009 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00000 0.00007 0.00001 -0.00001 0.00000 -0.00011 0.00001 0.00010 -0.00017 0.00004 0.00014 0.00000 -0.00005 -0.00003 -0.00003 -0.00002 -0.00002 -0.00012 0.00010 -0.00013 0.00009 -0.00005 -0.00005 0.00006 0.00006 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00005 0.00004 0.00004 0.00003 0.00001 -0.00005 0.00002 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00012 -0.00010 0.00014 -0.00009 -0.00005 -0.00009 -0.00006 0.00000 0.00007 0.00008 -0.00003 -0.00003 0.00003 0.00003 -0.00005 0.00000 -0.00003 -0.00002 -0.00003 -0.00007 0.00003 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00009 0.00005 0.00003 -0.00002 0.00003 -0.00004 0.00006 0.00002 -0.00008 -0.00001 0.00002 -0.00002 -0.00002 -0.00007 0.00009 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00007 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00006 0.00013 -0.00011 -0.00002 0.00044 0.00003 -0.00061 -0.00088 -0.00027 -0.00053 -0.00241 0.00161 -0.00275 0.00128 0.00133 0.00172 -0.00066 -0.00027 -0.00042 -0.00015 -0.00024 0.00002 0.00029 0.00039 0.00010 0.00020 -0.00009 -0.00031 0.00010 -0.00012 0.00042 0.00017 0.00016 -0.00009 0.00083 0.00019 0.00073 0.00009 0.00307 0.00262 0.00317 0.00272 0.00037 -0.00002 0.00059 0.00020 -0.00027 -0.00024 -0.00002 0.00002 -0.00018 -0.00022 0.00020 0.00017 0.00250 -0.00170 0.00311 -0.00109 0.00024 0.00013 0.00016 0.00003 -0.00015 -0.00029 0.00006 0.00003 -0.00013 -0.00015 0.00018 0.00000 0.00001 0.00001 0.00012 -0.00005 -0.00008 -0.00007 -0.00004 -0.00004 -0.00006 -0.00007 0.00000 -0.00004 -0.00008 0.00017 -0.00008 -0.00009 0.00008 -0.00003 0.00010 -0.00017 -0.00007 0.00024 -0.00002 0.00000 0.00003 0.00013 0.00026 -0.00039 -0.00002 -0.00002 0.00003 -0.00004 0.00005 -0.00001 0.00004 -0.00013 0.00008 -0.00012 -0.00008 0.00019 0.00001 -0.00007 0.00006 -0.00008 0.00007 0.00001 -0.00049 0.00030 0.00019 -0.00078 -0.00070 -0.00043 0.00016 -0.00051 0.00008 -0.00059 0.00082 -0.00051 0.00090 -0.00495 -0.00568 0.00441 0.00368 -0.00020 -0.00079 0.00055 -0.00004 0.00036 0.00079 -0.00044 -0.00001 -0.00022 0.00027 0.00060 0.00108 -0.00060 -0.00023 -0.00001 0.00036 0.00007 0.00064 -0.00034 0.00023 -0.00617 -0.00609 -0.00576 -0.00567 -0.00021 0.00051 -0.00070 0.00002 0.00031 0.00025 -0.00006 -0.00012 0.00016 0.00022 -0.00056 -0.00049 0.00085 -0.00063 0.00030 -0.00117 0.00019 0.00004 0.00010 0.00003 -0.00008 -0.00021 0.00003 0.00000 -0.00011 -0.00012 0.00013 0.00000 -0.00002 -0.00001 0.00009 -0.00012 -0.00005 -0.00004 -0.00004 -0.00003 -0.00004 -0.00009 -0.00001 -0.00004 -0.00009 0.00009 -0.00003 -0.00006 0.00005 -0.00001 0.00005 -0.00011 -0.00004 0.00016 -0.00003 0.00002 0.00001 0.00011 0.00019 -0.00030 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00006 0.00003 -0.00013 -0.00007 0.00020 0.00002 -0.00006 0.00004 -0.00011 0.00004 0.00008 -0.00036 0.00019 0.00017 -0.00034 -0.00068 -0.00104 -0.00072 -0.00078 -0.00045 -0.00301 0.00243 -0.00326 0.00217 -0.00363 -0.00397 0.00375 0.00341 -0.00062 -0.00094 0.00030 -0.00002 0.00065 0.00118 -0.00034 0.00019 -0.00031 -0.00004 0.00070 0.00096 -0.00017 -0.00006 0.00015 0.00026 0.00090 0.00083 0.00039 0.00032 -0.00310 -0.00347 -0.00259 -0.00295 0.00016 0.00049 -0.00011 0.00022 0.00004 0.00001 -0.00008 -0.00010 -0.00002 0.00001 -0.00035 -0.00033 0.00334 -0.00233 0.00341 -0.00226 2.40647 2.65163 1.87956 2.37520 2.64568 2.66334 1.93750 2.63699 1.91965 1.91885 2.71886 2.77469 2.68628 2.68154 2.62279 2.82987 2.67435 2.06462 2.64442 2.07220 2.70459 2.76748 2.06217 2.07211 1.89233 2.19574 2.07787 2.00957 2.10554 2.11274 2.06486 2.03575 2.06928 2.17816 2.09153 2.09732 2.09433 2.10747 2.11673 2.05898 2.11829 2.06821 2.09669 2.10429 2.08716 2.09173 2.10822 2.09725 2.07771 2.15148 2.10756 2.02414 2.10246 2.08996 2.09077 2.11684 2.18195 1.98440 2.09815 1.96148 2.22356 0.00096 -3.13951 -0.00069 3.14075 -3.14152 -0.00008 -3.14110 0.00052 -0.00024 3.14137 0.00387 -3.13967 3.13485 -0.00869 0.00017 -3.14127 3.14144 0.00000 0.00046 -3.13986 -3.14079 0.00207 0.00028 3.14027 3.14153 -0.00167 3.14143 -0.00025 -0.00031 3.14120 -0.00064 3.14140 3.13972 -0.00142 -3.13590 0.00690 0.00693 -3.13345 3.13942 -0.00025 -0.00055 -3.14021 0.00035 -3.14065 -3.14116 0.00103 -3.13975 0.00125 -0.00007 3.14093 -3.14141 0.00016 -0.00024 3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000057 0.006939 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.205970e-06 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 R23 R24 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 14 15 23 15 7 14 18 11 21 22 7 8 9 10 12 15 11 16 13 17 13 14 19 20 1.2733 1.4032 0.9946 1.2569 1.4001 1.4095 1.0253 1.3954 1.0159 1.0155 1.4387 1.4683 1.4215 1.419 1.3879 1.4976 1.4152 1.0926 1.3994 1.0966 1.4312 1.4645 1.0913 1.0965 -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 = 0.0|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 15 7 7 14 11 11 21 7 7 8 4 4 6 6 6 12 6 6 11 7 7 13 5 5 9 8 8 14 10 10 11 1 1 4 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 14 18 18 21 22 22 8 9 9 6 10 10 12 15 15 11 16 16 13 17 17 9 13 13 14 19 19 11 20 20 4 12 12 3 8 8 108.4279 125.8019 119.0549 115.1432 120.6359 121.0514 118.305 116.6461 118.5635 124.7903 119.8376 120.1664 119.996 120.7428 121.269 117.9882 121.369 118.5006 120.1303 120.5682 119.5835 119.8482 120.7907 120.1669 119.0423 123.2781 120.7585 115.9635 120.461 119.7492 119.7898 121.292 125.0138 113.6934 120.2356 112.3736 127.3908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 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 D48 D49 D50 D51 D52 D53 23 23 14 14 18 18 7 7 18 18 21 21 22 22 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 15 15 6 6 12 12 6 6 16 16 7 7 17 17 5 5 9 9 8 8 19 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 15 15 7 7 7 7 14 14 14 14 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 3 8 6 10 6 10 1 12 1 12 9 13 9 13 4 10 4 10 12 15 12 15 11 16 11 16 13 17 13 17 14 19 14 19 2 3 2 3 5 13 5 13 11 20 11 20 10 20 10 20 1 4 1 0.0749 -179.842 0.0199 179.9929 -179.9515 0.0214 -179.7994 -0.1095 0.1731 179.8629 0.4294 -179.6628 179.3989 -0.6933 0.0452 -179.9279 179.974 0.001 -0.011 -179.9684 -179.9349 0.1077 0.0337 179.9266 179.9562 -0.1508 180.0005 -0.0106 -0.0265 179.9623 -0.0881 179.9415 179.8706 -0.0998 -179.4962 0.5941 0.5453 -179.3644 179.8664 -0.0424 -0.0248 -179.9337 0.0178 -179.9464 -179.971 0.0647 -179.8931 0.0712 0.0163 179.9806 -180.1808 0.1428 -0.2091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 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6.052198 6.598056 5.339695 3.723841 2.450085 2.850249 2.447788 4.315978 2.453142 1.399390 1.431231 5.116215 0.000000 1.273347 4.141792 4.966499 1.409492 6.571234 2.942282 2.501136 2.510304 4.362203 3.774500 5.200267 1.464536 4.947057 0.000000 4.903897 1.403159 1.256885 4.292056 5.340446 2.584824 3.865354 1.497569 3.058787 5.056717 4.473766 2.473799 5.301298 3.855245 0.000000 6.274619 4.096905 2.130617 4.618359 2.689996 2.167174 3.444692 2.791476 1.092572 3.920403 2.179203 4.167673 3.448308 5.009415 2.707025 0.000000 4.868929 7.059643 6.470012 2.676296 4.612549 3.466816 2.180027 4.653267 3.924435 1.096578 3.450526 4.864532 2.165242 4.085786 6.013290 5.016978 0.000000 2.511588 5.950033 6.192727 1.025265 6.201451 3.380773 2.098957 3.820598 4.554574 2.631911 4.827033 3.327434 4.024843 2.065390 5.316746 5.506653 2.422997 0.000000 2.673616 2.285239 3.933231 3.384461 7.153408 3.479952 3.915342 2.160128 4.713756 5.333727 5.945725 1.091259 6.190661 2.176024 2.676545 4.900387 5.929981 4.214982 0.000000 6.943725 7.687705 6.345680 4.605291 2.689343 3.946780 3.439265 5.412243 3.447190 2.164139 2.193219 6.180774 1.096531 5.906488 6.377519 4.357262 2.489266 4.728952 7.262053 0.000000 8.266655 6.551934 4.421649 6.227577 1.015891 4.074621 4.844086 5.130790 2.659622 4.554494 2.103341 6.443679 3.374543 7.001280 5.174491 2.473593 5.509015 6.891225 7.286356 3.702452 0.000000 8.475192 7.735345 5.816862 6.220865 1.015474 4.575532 4.839814 5.907897 3.367362 4.055182 2.107189 7.058557 2.663936 7.273012 6.332333 3.702460 4.767573 6.653154 8.034162 2.469747 1.743998 0.000000 5.896142 0.994566 2.354770 5.919851 7.102730 4.528204 5.732081 3.264127 4.961075 6.986960 6.371019 3.675206 7.258141 5.135187 1.959669 4.412818 7.905999 6.916979 3.244972 8.329857 6.773949 8.114064 0.000000 0.7823360 0.5250413 0.3141870 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 5671 NPrTT= 29742 LenC2= 5215 LenP2D= 18067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.28D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -719.865940418099 -719.946769444228 -0.080829026129 -720.007153825303 -0.060384381075 -719.593061153696 0.414092671606 -720.151309961030 -0.558248807334 -720.171695271587 -0.020385310557 -720.177537461844 -0.005842190257 -720.178382214056 -0.000844752212 -720.178408050236 -0.000025836180 -720.178416432121 -0.000008381885 -720.178502027193 -0.000085595073 -720.178501796254 0.000000230940 -720.178502257120 -0.000000460866 -720.178502289320 -0.000000032200 -720.178502339734 -0.000000050414 -720.178502341526 -0.000000001792 -720.178502341599 -0.000000000073 -720.178502341610 -0.000000000012 -720.178502341607 0.000000000003 -720.178502342 19 7.175473822217e+02 -3.553541743663e+03 1.180736202850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81525861e+00 -5.52036472e-01 -2.31133921e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.067259909 0.042518235 0.000217781 0.027345730 -0.002291917 0.015037545 -0.049849625 -0.044351926 -0.028336061 -0.013505057 -0.024312865 0.000813142 0.008843766 0.004585099 -0.007956534 0.004293579 -0.004223248 -0.002434228 0.003175151 0.020807007 -0.000688288 -0.022641978 -0.015434894 -0.001042742 0.000131582 -0.007855808 0.001007885 0.014666906 0.005932120 -0.000283885 -0.017047379 -0.002991190 0.005836987 0.022580625 0.018566248 0.001244301 -0.010692910 -0.009371317 -0.000231767 -0.053145271 -0.025577013 -0.000883306 0.035313238 0.035748306 0.018384760 -0.000572679 0.001711019 -0.000375699 0.000169787 0.004172304 -0.000169898 0.003733422 0.000456341 -0.000080448 -0.003932065 0.000324801 -0.000189998 -0.003874095 0.001614630 0.000170772 0.002216785 -0.010601807 0.002510015 -0.010547782 0.006597565 0.000395761 -0.003921640 0.003978309 -0.002946096 0.067259909 0.018326532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -720.194459896400 -720.194611877349 -0.000151980949 -720.194612230610 -0.000000353261 -720.194612182948 0.000000047662 -720.194639644809 -0.000027461861 -720.194639269513 0.000000375295 -720.194639779068 -0.000000509555 -720.194639918340 -0.000000139272 -720.194639974119 -0.000000055779 -720.194639975128 -0.000000001009 -720.194639975183 -0.000000000055 -720.194639975213 -0.000000000029 -720.194639975229 -0.000000000017 -720.194639975 13 7.168633706034e+02 -3.534543717579e+03 1.171713116985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819353 -18.779498 -18.728846 -14.053625 -14.017638 -10.053180 -10.003518 -9.966866 -9.962929 -9.954659 -9.939326 -9.928539 -9.924902 -9.923122 -9.906056 -1.028459 -0.946103 -0.945945 -0.877437 -0.851001 -0.780661 -0.759096 -0.690006 -0.677823 -0.642724 -0.594351 -0.578764 -0.558456 -0.516695 -0.500866 -0.489242 -0.476424 -0.458015 -0.439775 -0.416623 -0.415197 -0.400377 -0.392796 -0.391250 -0.378319 -0.360006 -0.353403 -0.351481 -0.337232 -0.324988 -0.306302 -0.294364 -0.284697 -0.244271 -0.242824 -0.222254 -0.203514 -0.173430 -0.118132 -0.056813 -0.032102 -0.005021 0.031414 0.047361 0.050524 0.060318 0.088692 0.099381 0.119711 0.122753 0.140442 0.148985 0.150574 0.157220 0.168397 0.186403 0.197352 0.197560 0.225926 0.231193 0.242120 0.246088 0.257546 0.269381 0.272664 0.287608 0.291785 0.302143 0.321220 0.327079 0.327952 0.342219 0.345241 0.346988 0.358196 0.374296 0.381649 0.387196 0.393394 0.396229 0.403136 0.411647 0.422367 0.427938 0.439274 0.456807 0.461497 0.469423 0.489807 0.505417 0.526478 0.538148 0.545551 0.568340 0.589435 0.602459 0.630274 0.633657 0.644124 0.655898 0.656695 0.697232 0.713997 0.747060 0.770807 0.775136 0.783890 0.790621 0.795724 0.816626 0.839466 0.857060 0.876211 0.900843 0.914587 0.946416 0.968730 0.976066 0.986400 1.022021 1.060394 1.080602 1.095515 1.103129 1.134140 1.161621 1.174732 1.258769 1.338103 1.363049 1.388561 1.406115 1.484625 1.599772 1.721316 1.741090 22.232434 22.462757 22.478486 22.551114 22.568125 22.612523 22.668364 22.703037 22.726747 22.779069 31.470301 31.500104 41.453142 41.538088 41.580684 29.116021 29.116848 29.117752 22.043902 22.047054 15.956767 15.956889 15.954470 15.956982 15.954039 15.953567 15.952691 15.954468 15.955010 15.953071 2.501585 2.813501 2.376892 2.135646 1.859731 1.687888 1.615103 1.652440 1.822508 1.694300 1.523629 1.651939 1.842056 1.447993 1.456322 1.522135 1.634359 1.653027 1.703210 1.980511 1.384838 1.470480 1.361764 1.418425 1.637578 1.733341 2.243397 1.147272 2.188951 1.506702 1.420011 1.545527 2.199408 2.475153 1.517923 1.493623 2.400746 1.722243 1.827932 1.672295 1.736710 2.135938 1.599000 1.301966 1.928023 1.266593 1.381572 1.235663 2.224578 2.001208 1.451658 1.998511 1.698989 1.674985 1.996914 1.460690 1.235506 1.852874 1.337214 1.721717 1.242463 1.718206 1.897844 1.250960 1.481500 1.297814 1.598358 1.394912 1.868181 1.433402 2.230847 1.500605 1.595079 2.137963 2.013952 2.401466 2.111293 1.412359 2.115073 1.518737 2.184781 2.297825 1.479366 2.266509 2.268429 1.777897 2.626409 1.995972 2.976738 1.530444 2.369973 1.909357 2.768669 2.407794 2.420300 2.598437 2.120843 3.066539 3.051874 2.547560 2.554036 2.490696 2.168236 2.299677 2.623807 2.756120 2.343217 2.637790 2.859588 3.018921 2.599253 2.647294 2.634466 3.138214 2.862842 2.959373 2.852325 2.759000 2.972440 2.896857 2.942716 2.792353 2.816115 2.740695 2.965165 2.728630 2.931458 2.802028 2.873827 3.606655 2.961097 3.058003 3.717805 4.735631 5.223764 5.175058 57.413550 57.408694 57.402914 57.399535 57.403918 57.403837 57.401470 57.399644 57.391562 57.381569 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13253 0.85918 0.97259 0.86476 1.12831 1.20118 1.04220 0.31335 0.35945 0.39131 1.13236 0.85938 0.95286 0.89278 1.09517 1.08359 1.26805 0.32751 0.30603 0.51462 1.13253 0.85915 0.97395 0.86745 1.18516 1.17131 1.01953 0.35144 0.31644 0.38490 1.15918 0.83105 0.82927 0.75226 0.98223 0.99507 1.13635 0.07046 0.19820 0.45570 1.15902 0.83143 0.80948 0.75912 0.95683 0.97284 1.22754 0.19891 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13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C C C H H H H H H H H -0.264840 -0.432352 -0.261864 -0.409768 -0.706056 0.281119 0.269598 0.180404 -0.592816 -0.382407 0.554725 -0.360620 -0.437095 0.042069 0.135234 0.294984 0.229921 0.328480 0.293045 0.226201 0.315821 0.307666 0.388552 0.00000 -2.27894210e+00 -6.15355786e-01 -1.04256745e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7925 -1.5641 -0.2650 6.0058 -77.0447 -79.1802 -89.9026 -15.3353 0.7256 -1.5559 4.9978 2.8623 -7.8601 -15.3353 0.7256 -1.5559 -125.0176 -2.9542 -17.7652 -13.0382 -74.3289 -12.6746 17.5724 -0.6464 -6.5880 -4.4710 -2065.9708 -1453.7952 -105.5058 -128.8532 -49.9302 -200.7999 7.2500 -75.8370 27.8110 -623.0570 -465.2360 -292.0551 -8.3860 -14.4646 -3.2931 0 -720.19464 4.87E-9 1.215E-4 3.7157477,2.1280284,-5.8437761,-11.4013962,0.5394763,-1.1567904 C01 [X(C10H8N2O3)] -2.2789421 -0.6153558 -0.1042567 @ 0.000042897 0.000078509 -0.000256996 -0.000139123 -0.000002559 -0.000025799 0.000165425 -0.000011151 0.000060311 0.000166563 0.000101495 -0.000175503 -0.000078312 -0.000036679 0.000206816 -0.000052817 -0.000106484 0.000047966 -0.000055566 0.000023104 -0.000031169 -0.000029621 -0.000080581 0.000034002 0.000005693 0.000062371 -0.000059253 -0.000057345 -0.000040892 0.000009268 -0.000023543 -0.000021890 -0.000052492 0.000154564 0.000063154 -0.000191545 0.000053908 0.000038800 -0.000001823 -0.000266547 -0.000215684 0.000655179 -0.000028170 0.000214195 -0.000101445 0.000004793 0.000009592 0.000004221 -0.000006214 -0.000034597 -0.000009073 -0.000000474 -0.000019621 0.000001395 -0.000017067 -0.000027215 -0.000012713 0.000034928 -0.000009643 0.000000336 -0.000008061 0.000129145 -0.000064911 0.000134450 -0.000073168 -0.000065061 -0.000000359 -0.000040200 0.000028289 196.11859999999996 AuxInfo=1/0/N:13,10,9,12,11,6,8,7,14,15,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23O1OO1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s6;s6;s6;s7;s5s9;s8;s10s11;s1s4s12;s2s3s8;s9;s10;s4;s12;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000251488 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:13,10,9,12,11,6,8,7,14,15,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23O1OO1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s6;s6;s6;s7;s5s9;s8;s10s11;s1s4s12;s2s3s8;s9;s10;s4;s12;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5078.inp" -scrdir="/scratch/" chk=000251488-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000661 0.000122 0.024241 0.004311 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.325588e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 925.7725940310 166 392 166 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:13,10,9,12,11,6,8,7,14,15,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23O1OO1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s6;s6;s6;s7;s5s9;s8;s10s11;s1s4s12;s2s3s8;s9;s10;s4;s12;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.913716 0.000000 6.084704 2.307546 0.000000 2.339334 4.964101 5.177369 0.000000 7.809348 6.743220 4.801455 5.642089 0.000000 4.214800 3.784274 3.033818 2.456504 3.748904 0.000000 3.646369 4.879684 4.459175 1.400074 4.242033 1.438690 0.000000 3.687264 2.410661 2.471535 2.795504 5.004464 1.468303 2.473965 0.000000 5.633655 4.444186 2.898918 3.740366 2.443768 1.421526 2.458913 2.560955 0.000000 4.780362 6.191300 5.423293 2.443466 3.727917 2.474815 1.419016 3.786205 2.827857 0.000000 6.427169 5.855702 4.238834 4.246711 1.395435 2.473475 2.846641 3.847649 1.415233 2.457115 0.000000 2.430287 2.683981 3.664317 2.406354 6.217676 2.483043 2.824517 1.387872 3.808416 4.243225 4.955095 0.000000 6.052198 6.598056 5.339695 3.723841 2.450085 2.850249 2.447788 4.315978 2.453143 1.399390 1.431231 5.116215 0.000000 1.273346 4.141793 4.966499 1.409492 6.571235 2.942283 2.501137 2.510305 4.362204 3.774500 5.200268 1.464536 4.947058 0.000000 4.903898 1.403159 1.256885 4.292056 5.340446 2.584824 3.865354 1.497569 3.058787 5.056717 4.473766 2.473799 5.301298 3.855246 0.000000 6.274619 4.096905 2.130617 4.618358 2.689996 2.167174 3.444692 2.791476 1.092571 3.920402 2.179202 4.167673 3.448308 5.009415 2.707025 0.000000 4.868928 7.059643 6.470011 2.676296 4.612549 3.466816 2.180027 4.653267 3.924435 1.096578 3.450525 4.864531 2.165241 4.085785 6.013289 5.016977 0.000000 2.511588 5.950033 6.192727 1.025266 6.201452 3.380773 2.098957 3.820598 4.554575 2.631912 4.827033 3.327434 4.024843 2.065390 5.316746 5.506652 2.422997 0.000000 2.673617 2.285239 3.933231 3.384461 7.153409 3.479952 3.915342 2.160129 4.713756 5.333727 5.945726 1.091260 6.190662 2.176024 2.676544 4.900388 5.929981 4.214983 0.000000 6.943725 7.687705 6.345679 4.605291 2.689342 3.946780 3.439265 5.412243 3.447190 2.164139 2.193218 6.180774 1.096530 5.906488 6.377519 4.357261 2.489266 4.728952 7.262053 0.000000 8.266655 6.551934 4.421649 6.227577 1.015891 4.074621 4.844086 5.130791 2.659622 4.554494 2.103341 6.443679 3.374543 7.001280 5.174491 2.473593 5.509014 6.891225 7.286356 3.702452 0.000000 8.475193 7.735345 5.816862 6.220865 1.015473 4.575532 4.839815 5.907897 3.367362 4.055182 2.107189 7.058557 2.663937 7.273012 6.332333 3.702460 4.767573 6.653154 8.034162 2.469746 1.743998 0.000000 5.896143 0.994566 2.354770 5.919850 7.102731 4.528204 5.732081 3.264127 4.961075 6.986961 6.371019 3.675207 7.258142 5.135188 1.959669 4.412818 7.905998 6.916979 3.244972 8.329856 6.773949 8.114064 0.000000 C10H8N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:13,10,9,12,11,6,8,7,14,15,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:23O1OO1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s6;s6;s6;s7;s5s9;s8;s10s11;s1s4s12;s2s3s8;s9;s10;s4;s12;s13;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7823360 0.5250412 0.3141870 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= 5671 NPrTT= 29742 LenC2= 5215 LenP2D= 18067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.28D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -719.879113143038 -719.868700869944 0.010412273094 -719.763712258103 0.104988611841 -719.769705848928 -0.005993590825 -720.150340803016 -0.380634954088 -720.158389505664 -0.008048702648 -720.191096293048 -0.032706787385 -720.193921480735 -0.002825187686 -720.194474846349 -0.000553365614 -720.194572512607 -0.000097666258 -720.194600718888 -0.000028206281 -720.194604955064 -0.000004236177 -720.194607011308 -0.000002056244 -720.194639407240 -0.000032395932 -720.194639425777 -0.000000018538 -720.194639549058 -0.000000123280 -720.194639621330 -0.000000072272 -720.194639670098 -0.000000048768 -720.194639671746 -0.000000001647 -720.194639671885 -0.000000000140 -720.194639671917 -0.000000000032 -720.194639671920 -0.000000000002 -720.194639672 22 7.168633988172e+02 -3.534543789822e+03 1.171713157302e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406231. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.32D-15 1.39D-09 XBig12= 1.42D+03 2.87D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.32D-15 1.39D-09 XBig12= 3.55D+02 2.85D+00. 69 vectors produced by pass 2 Test12= 8.32D-15 1.39D-09 XBig12= 1.21D+00 1.65D-01. 69 vectors produced by pass 3 Test12= 8.32D-15 1.39D-09 XBig12= 1.18D-03 4.59D-03. 61 vectors produced by pass 4 Test12= 8.32D-15 1.39D-09 XBig12= 1.28D-07 5.07D-05. 14 vectors produced by pass 5 Test12= 8.32D-15 1.39D-09 XBig12= 2.00D-11 3.58D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.39D-09 XBig12= 2.64D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 353 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.542 -12.739 157.801 -0.024 0.029 52.572 609.089 -69.497 336.963 -0.326 0.237 77.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1090.900S Fri Feb 9 05:51:52 2018 -18.81935 -18.77950 -18.72884 -14.05363 -14.01764 -10.05318 -10.00352 -9.96687 -9.96293 -9.95466 -9.93932 -9.92854 -9.92490 -9.92312 -9.90606 -1.02846 -0.94610 -0.94594 -0.87744 -0.85100 -0.78066 -0.75910 -0.69001 -0.67782 -0.64272 -0.59435 -0.57876 -0.55845 -0.51669 -0.50087 -0.48924 -0.47642 -0.45801 -0.43977 -0.41662 -0.41520 -0.40038 -0.39279 -0.39125 -0.37832 -0.36001 -0.35340 -0.35148 -0.33723 -0.32499 -0.30630 -0.29437 -0.28470 -0.24427 -0.24282 -0.22225 -0.20351 -0.17343 -0.11813 -0.05681 -0.03210 -0.00502 0.03142 0.04736 0.05052 0.06032 0.08870 0.09938 0.11971 0.12275 0.14044 0.14898 0.15057 0.15722 0.16840 0.18640 0.19735 0.19756 0.22592 0.23119 0.24213 0.24608 0.25755 0.26938 0.27267 0.28762 0.29179 0.30214 0.32121 0.32706 0.32795 0.34222 0.34526 0.34699 0.35819 0.37429 0.38164 0.38718 0.39340 0.39622 0.40314 0.41165 0.42238 0.42794 0.43927 0.45682 0.46150 0.46943 0.48980 0.50541 0.52648 0.53814 0.54555 0.56833 0.58944 0.60245 0.63027 0.63366 0.64412 0.65588 0.65670 0.69722 0.71399 0.74706 0.77079 0.77513 0.78388 0.79061 0.79572 0.81663 0.83946 0.85706 0.87622 0.90085 0.91458 0.94641 0.96874 0.97605 0.98640 1.02200 1.06039 1.08058 1.09551 1.10311 1.13411 1.16161 1.17475 1.25876 1.33808 1.36305 1.38856 1.40611 1.48462 1.59977 1.72131 1.74109 22.23243 22.46276 22.47849 22.55111 22.56813 22.61253 22.66837 22.70304 22.72675 22.77907 31.47030 31.50010 41.45315 41.53809 41.58069 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C C C H H H H H H H H -0.264843 -0.432352 -0.261855 -0.409783 -0.706048 0.281113 0.269573 0.180395 -0.592813 -0.382374 0.554726 -0.360595 -0.437108 0.042097 0.135225 0.294973 0.229911 0.328482 0.293047 0.226199 0.315820 0.307664 0.388547 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N C C C C C C C C C C -0.264843 -0.043805 -0.261855 -0.081301 -0.082564 0.281113 0.269573 0.180395 -0.297840 -0.152462 0.554726 -0.067549 -0.210909 0.042097 0.135225 0.00000 -2.28625278e+00 5.96656572e-01 -1.39993992e-02 2.29541567e+02 -1.27386298e+01 1.57800900e+02 -2.40721354e-02 2.85651887e-02 5.25715234e+01 -3.6550 -0.0009 -0.0003 0.0007 4.8956 6.7378 37.4504 70.9780 125.5427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4427 70.9758 125.5419 175.3601 181.6799 189.2438 249.1544 324.1462 345.0631 365.2624 377.0507 394.1953 400.5302 406.9819 435.4249 481.0070 498.6852 578.8740 583.2596 587.2021 599.6768 644.6767 664.6852 723.7900 725.2459 752.6411 776.7459 815.8441 839.4314 899.6919 915.8777 921.3533 937.0422 947.4791 970.6452 1047.7971 1066.5950 1150.2602 1163.6509 1246.2003 1270.5923 1278.8232 1296.9935 1320.5541 1363.2740 1409.1380 1419.8750 1454.1221 1502.7524 1541.0288 1585.1473 1626.0399 1630.4332 1642.4999 1654.1466 3120.9362 3144.1068 3170.2564 3205.8589 3507.7718 3532.9354 3566.3713 3706.8661 11.7730 5.6230 6.2319 6.1840 4.1250 5.2333 7.1064 7.3867 1.1315 4.1437 8.4257 2.5290 4.8833 1.3925 7.1262 2.9749 4.7726 2.0222 5.8525 5.9295 1.4819 5.4451 2.3659 5.7360 2.7732 2.4079 4.4433 1.5937 5.5421 5.8212 1.5659 1.4918 1.3504 4.5864 3.3907 1.4739 2.4339 1.4515 1.6080 1.7666 2.1686 2.2279 1.7570 3.1495 2.2877 4.2320 4.2632 4.5556 3.8179 7.3644 5.9085 6.6937 4.9843 1.3536 4.3433 1.0869 1.0973 1.0919 1.0922 1.0765 1.0642 1.0450 1.1041 0.0097 0.0167 0.0579 0.1120 0.0802 0.1104 0.2599 0.4573 0.0794 0.3257 0.7058 0.2315 0.4616 0.1359 0.7960 0.4055 0.6993 0.3993 1.1730 1.2046 0.3140 1.3333 0.6159 1.7704 0.8594 0.8036 1.5795 0.6250 2.3009 2.7762 0.7739 0.7461 0.6986 2.4259 1.8822 0.9534 1.6314 1.1315 1.2828 1.6164 2.0627 2.1467 1.7414 3.2360 2.5050 4.9511 5.0640 5.6754 5.0799 10.3041 8.7471 10.4274 7.8066 2.1516 7.0020 6.2374 6.3913 6.4658 6.6136 7.8042 7.8264 7.8311 8.9387 1.7261 0.3723 0.2695 4.2169 0.1434 12.2265 1.9282 0.8237 142.9745 0.7730 3.5807 39.6002 7.1881 139.2770 1.6952 0.3494 0.6064 35.2296 12.7104 61.1638 156.3075 23.2490 3.4423 5.0719 0.2570 52.8236 12.0644 81.0470 3.9357 23.7012 27.2314 24.2582 4.8678 7.0814 48.2496 5.4680 338.6522 75.7855 1.1280 7.7171 16.0367 6.8687 37.8276 86.3104 1.1786 50.2749 8.5306 51.3611 85.6946 12.2490 60.2581 705.4774 85.3349 223.7253 23.0773 10.6261 20.2116 16.3991 6.1260 36.1574 55.4104 104.5405 23.1638 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.10 0.01 0.00 0.59 0.00 0.00 -0.58 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.28 0.00 0.00 -0.09 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 0.30 0.00 0.00 -0.02 0.00 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 -0.27 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 -0.42 0.00 0.00 -0.18 0.00 0.00 0.12 0.00 0.00 -0.23 0.00 0.00 0.45 0.00 0.00 0.28 0.00 0.00 -0.15 0.00 0.00 0.26 0.00 0.00 0.12 0.00 0.00 0.19 0.00 0.00 -0.09 0.00 0.00 0.10 0.00 0.00 -0.26 0.00 0.00 -0.13 0.00 0.00 -0.24 0.00 0.00 -0.26 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.35 0.00 0.00 0.23 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.40 0.00 0.00 0.02 0.00 0.00 0.30 0.00 0.00 0.34 -0.03 0.07 0.00 0.21 -0.18 0.00 0.28 0.17 0.00 -0.03 0.07 0.00 -0.20 -0.24 0.00 -0.07 0.08 0.00 -0.02 0.07 0.00 -0.05 0.06 0.00 -0.12 0.02 0.00 0.02 -0.01 0.00 -0.10 -0.08 0.00 -0.06 0.05 0.00 -0.01 -0.09 0.00 -0.04 0.06 0.00 0.14 0.04 0.00 -0.18 0.03 0.00 0.09 -0.02 0.00 -0.04 0.07 0.00 -0.06 0.04 0.00 0.01 -0.13 0.00 -0.37 -0.24 0.00 -0.13 -0.40 0.00 0.37 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.30 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 -0.28 0.00 0.00 -0.21 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.17 0.00 0.00 0.50 0.00 0.00 -0.48 0.00 0.00 -0.40 0.00 0.00 0.22 0.00 0.00 0.04 0.00 0.00 0.13 0.00 0.00 -0.20 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 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