Gaussian 09 GINC-KIMIK2073 CBGUSER 000142052 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.17869999999994 0 1 AuxInfo=1/0/N:5,6,10,11,8,9,12,3,4,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.2,9.3,10.3,11.2,12.1/rA:23S1N2CC3CCC3C3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s7;s8;s9s10;s1s2;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1960.inp" -scrdir="/scratch/" chk=000142052.chk nprocshared=4 mem=3GB #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 000142052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 7 12 4 5 6 13 7 8 14 15 16 17 18 19 9 10 20 11 21 11 22 23 1.5744 1.4041 1.1914 1.5171 1.5337 1.5337 1.122 1.4136 1.4038 1.095 1.0961 1.0965 1.0965 1.0962 1.095 1.4101 1.3957 1.0914 1.3931 1.0896 1.3996 1.0895 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 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 7 4 4 4 5 5 6 3 3 7 3 3 3 14 14 15 3 3 3 17 17 18 2 2 4 4 4 10 7 7 11 8 8 11 9 9 10 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 5 6 13 6 13 13 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 4 9 9 10 20 20 11 21 21 11 22 22 10 23 23 158.197 110.2353 110.2416 109.7187 111.549 107.5046 107.5029 122.3474 120.3419 117.3106 112.2802 110.9388 111.2219 107.2607 107.4632 107.4416 111.2228 110.9386 112.281 107.4404 107.4639 107.2595 119.7662 118.5 121.7338 121.4653 119.0177 119.517 119.2182 120.3923 120.3894 120.2542 119.8789 119.8669 120.0179 119.8415 120.1406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 1 1 12 12 2 2 21 21 -1 -2 188.1506 estimate D2E/DX2|estimate D2E/DX2 179.9922 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 12 12 5 5 6 6 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 8 8 3 3 7 7 2 2 4 4 4 4 20 20 7 7 21 21 8 8 22 22 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 9 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 9 2 9 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 23 -179.9805 0.0208 -118.174 61.8195 118.242 -61.7645 0.0331 -179.9734 -64.6303 175.3625 55.8339 58.191 -61.8163 178.6552 175.8108 55.8036 -63.7249 -55.7942 -175.3218 64.6721 -178.6118 61.8606 -58.1455 63.7673 -55.7603 -175.7664 -0.0131 179.9856 179.9932 -0.0081 -179.9885 0.013 0.0053 -179.9932 -179.9971 0.0031 0.0043 -179.9956 0.0013 -179.9985 179.9998 0.0 0.0027 -179.9956 -179.9975 0.0042 -0.0054 179.9928 179.9944 -0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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= 4851 NPrTT= 24155 LenC2= 4519 LenP2D= 15574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.01D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00345 0.00432 0.00592 0.01385 0.01638 0.01896 0.01949 0.02058 0.02073 0.02089 0.02119 0.02127 0.02145 0.04202 0.04461 0.04863 0.05439 0.05453 0.05562 0.05582 0.05661 0.11767 0.15363 0.15864 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16009 0.16160 0.16465 0.18127 0.22004 0.22304 0.23785 0.24988 0.25630 0.28962 0.29485 0.31161 0.32376 0.34074 0.34090 0.34112 0.34221 0.34248 0.34513 0.34668 0.34834 0.34843 0.34946 0.38633 0.41433 0.42518 0.44351 0.45554 0.45890 0.48526 0.51786 1.06645 RFO step: Lambda=-1.54015209D-08. 1 2 0.00117523 0.00000061 0.00000041 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A38 A39 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 3.08398 2.61995 2.28132 2.89136 2.93457 2.93365 2.08989 2.70208 2.67702 2.08987 2.08900 2.08763 2.08758 2.08903 2.08974 2.69170 2.66625 2.07153 2.65828 2.06850 2.67465 2.06958 2.06937 3.01926 1.94092 1.94367 1.88645 1.93645 1.87666 1.87652 2.12766 2.10868 2.04684 1.94118 1.92435 1.94252 1.88171 1.88302 1.88897 1.94250 1.92375 1.94270 1.88897 1.88318 1.88061 2.10079 2.06900 2.11339 2.13016 2.07164 2.08138 2.09484 2.07701 2.11134 2.09127 2.09512 2.09679 2.08988 2.09032 2.10299 3.16319 3.14161 -3.13769 0.00325 -2.04045 1.10002 2.07319 -1.06953 0.01567 -3.12705 -1.09131 3.10540 1.00894 1.08231 -1.00417 -3.10062 3.12984 1.04336 -1.05310 -0.99766 -3.09370 1.10380 3.11346 1.01742 -1.06826 1.06585 -1.03019 -3.11588 -0.00081 3.14145 -3.14131 0.00095 -3.14155 0.00101 -0.00103 3.14153 -3.14121 0.00021 -0.00028 3.14115 0.00044 -3.14099 3.14106 -0.00037 -0.00035 3.14129 3.14141 -0.00013 0.00027 -3.14137 -3.14148 0.00006 -0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00009 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00047 0.00004 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00004 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00011 0.00000 0.00000 0.00000 -0.00022 -0.00015 -0.00025 -0.00018 -0.00022 -0.00015 0.00013 0.00013 0.00012 0.00014 0.00014 0.00013 0.00015 0.00016 0.00014 -0.00007 -0.00009 -0.00009 -0.00011 -0.00013 -0.00013 -0.00013 -0.00015 -0.00015 0.00004 0.00005 -0.00002 -0.00001 -0.00005 -0.00005 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00007 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00003 0.00012 -0.00016 0.00000 -0.00002 0.00004 0.00004 0.00000 0.00005 -0.00005 0.00003 -0.00004 -0.00003 0.00000 0.00001 0.00003 -0.00004 0.00000 -0.00009 0.00004 0.00002 0.00008 -0.00003 -0.00001 0.00005 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00011 -0.00148 -0.00148 -0.00142 -0.00142 -0.00137 -0.00137 -0.00008 -0.00007 -0.00006 -0.00022 -0.00022 -0.00020 -0.00017 -0.00016 -0.00015 -0.00001 -0.00003 -0.00007 -0.00003 -0.00005 -0.00009 -0.00008 -0.00011 -0.00015 0.00014 0.00002 0.00014 0.00003 -0.00006 -0.00009 -0.00007 -0.00009 -0.00006 -0.00006 0.00005 0.00005 0.00003 0.00001 0.00005 0.00003 -0.00009 0.00001 -0.00009 0.00001 0.00005 -0.00005 0.00007 -0.00003 -0.00008 0.00007 0.00003 0.00000 -0.00002 0.00008 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00044 0.00015 -0.00018 -0.00004 -0.00001 0.00004 0.00004 0.00000 0.00006 -0.00006 0.00003 -0.00005 -0.00003 0.00000 0.00001 0.00004 -0.00004 -0.00001 -0.00011 0.00006 0.00001 0.00009 -0.00008 0.00000 0.00007 0.00002 0.00000 -0.00002 -0.00003 -0.00003 0.00006 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00007 0.00001 0.00000 0.00011 -0.00170 -0.00164 -0.00167 -0.00160 -0.00158 -0.00152 0.00005 0.00006 0.00006 -0.00009 -0.00008 -0.00008 -0.00002 -0.00001 -0.00001 -0.00008 -0.00012 -0.00016 -0.00014 -0.00018 -0.00022 -0.00021 -0.00025 -0.00029 0.00018 0.00008 0.00012 0.00001 -0.00011 -0.00014 -0.00005 -0.00008 -0.00005 -0.00005 0.00005 0.00005 0.00002 0.00001 0.00005 0.00003 -0.00008 0.00001 -0.00008 0.00001 0.00004 -0.00005 0.00006 -0.00003 3.08389 2.62002 2.28135 2.89136 2.93454 2.93373 2.08989 2.70206 2.67704 2.08986 2.08898 2.08762 2.08757 2.08901 2.08974 2.69168 2.66625 2.07154 2.65829 2.06849 2.67465 2.06958 2.06937 3.01882 1.94107 1.94349 1.88641 1.93644 1.87671 1.87656 2.12766 2.10874 2.04678 1.94121 1.92430 1.94249 1.88171 1.88303 1.88901 1.94246 1.92374 1.94259 1.88903 1.88319 1.88070 2.10072 2.06900 2.11346 2.13018 2.07164 2.08137 2.09481 2.07698 2.11139 2.09128 2.09513 2.09677 2.08986 2.09035 2.10298 3.16325 3.14162 -3.13768 0.00336 -2.04215 1.09838 2.07152 -1.07113 0.01408 -3.12857 -1.09126 3.10545 1.00900 1.08223 -1.00424 -3.10070 3.12982 1.04335 -1.05310 -0.99774 -3.09382 1.10363 3.11332 1.01724 -1.06848 1.06564 -1.03044 -3.11617 -0.00063 3.14153 -3.14120 0.00096 3.14152 0.00087 -0.00109 3.14145 -3.14126 0.00016 -0.00023 3.14120 0.00046 -3.14099 3.14111 -0.00034 -0.00043 3.14130 3.14133 -0.00012 0.00032 -3.14141 -3.14142 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.004320 0.001175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.467057e-08 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 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 7 12 4 5 6 13 7 8 14 15 16 17 18 19 9 10 20 11 21 11 22 23 1.632 1.3864 1.2072 1.53 1.5529 1.5524 1.1059 1.4299 1.4166 1.1059 1.1054 1.1047 1.1047 1.1055 1.1058 1.4244 1.4109 1.0962 1.4067 1.0946 1.4154 1.0952 1.0951 -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 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 7 4 4 4 5 5 6 3 3 7 3 3 3 14 14 15 3 3 3 17 17 18 2 2 4 4 4 10 7 7 11 8 8 11 9 9 10 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 5 6 13 6 13 13 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 4 9 9 10 20 20 11 21 21 11 22 22 10 23 23 172.9908 111.2063 111.3642 108.0859 110.9506 107.5249 107.5164 121.906 120.8187 117.2753 111.2215 110.2574 111.2984 107.814 107.8893 108.2299 111.2971 110.2227 111.3087 108.23 107.898 107.7509 120.3667 118.545 121.0884 122.049 118.6964 119.2545 120.0253 119.0039 120.9708 119.8209 120.0416 120.1374 119.741 119.7667 120.4923 -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 A38 1 12 2 21 -1 181.2372 -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 D47 D48 D49 12 12 5 5 6 6 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 8 8 3 3 7 7 2 2 4 4 4 4 20 20 7 7 21 21 8 8 22 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 9 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 9 2 9 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 -179.7763 0.1862 -116.9092 63.0264 118.785 -61.2794 0.8977 -179.1667 -62.5273 177.926 57.8081 62.012 -57.5346 -177.6525 179.3266 59.78 -60.3379 -57.1619 -177.256 63.243 178.3882 58.2941 -61.2069 61.0685 -59.0257 -178.5266 -0.0463 179.9921 -179.9841 0.0543 180.0023 0.0578 -0.0592 179.9963 -179.9782 0.0122 -0.016 179.9745 0.0252 -179.9656 179.9694 -0.0214 -0.02 179.9829 179.9897 -0.0074 0.0157 -179.9872 -179.9935 -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|-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 0 166.17869999999994 AuxInfo=1/0/N:5,6,10,11,8,9,12,3,4,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.2,9.3,10.3,11.2,12.1/rA:23S1N2CC3CCC3C3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s7;s8;s9s10;s1s2;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.759004 0.000000 5.263088 2.923124 0.000000 5.162734 2.437346 1.517133 0.000000 6.182126 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0.09588 -0.02132 -0.02601 -0.03704 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74104 1.22735 0.97770 1.00781 1.09072 0.81003 1.79088 1.80323 1.80300 0.21342 0.21020 0.21039 0.58924 0.75890 0.75428 0.27706 0.78598 0.78124 1.15911 0.83108 0.84489 0.51761 1.00759 1.06843 1.04085 -0.34555 0.31865 0.29217 1.17428 0.81410 0.72165 0.59965 0.91849 0.85066 0.86628 0.19615 0.05330 0.02795 1.17438 0.81383 0.75757 0.40594 0.91588 0.91085 0.76744 -0.17516 -0.17018 0.19203 1.17423 0.81431 0.72784 0.68199 0.91151 0.91205 0.89534 0.19526 0.21294 0.17778 1.17423 0.81431 0.72785 0.68199 0.92495 0.91486 0.87908 0.22090 0.21781 0.14725 1.17433 0.81396 0.76071 0.35787 0.79151 0.95865 0.84819 -0.04738 -0.08380 0.20604 1.17434 0.81400 0.75248 0.53074 0.92396 0.93993 0.77222 0.09710 0.13042 0.23811 1.17435 0.81401 0.75423 0.52911 0.93433 0.91639 0.78055 0.10602 0.11993 0.23909 1.17437 0.81410 0.75395 0.53092 0.93903 0.92111 0.76467 0.15250 -0.01645 0.23669 1.17438 0.81412 0.75567 0.52227 0.91305 0.94455 0.76638 -0.01439 0.11009 0.22918 1.17444 0.81420 0.80177 0.71395 1.00455 0.78506 0.81693 0.17567 0.24423 0.21411 0.50959 0.25636 0.51587 0.27202 0.51448 0.26263 0.51393 0.25350 0.51393 0.25351 0.51448 0.26263 0.51587 0.27206 0.51862 0.23908 0.51543 0.22647 0.51846 0.24822 0.51755 0.24391 -3.3201 -0.4592 0.6620 3.4165 -85.7569 -71.3476 -81.6433 -2.7110 1.0468 0.2836 -6.1743 8.2350 -2.0607 -2.7110 1.0468 0.2836 -162.3941 10.8813 26.5415 -39.5527 -6.9914 24.2404 -31.1125 -4.3065 9.9173 0.9759 -2516.1152 -1249.8756 -354.5418 -200.3400 231.1584 -175.9861 44.7933 229.2724 43.3453 -616.7747 -481.6131 -294.2272 25.2376 69.6775 -48.5807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.17869999999994 AuxInfo=1/0/N:5,6,10,11,8,9,12,3,4,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.2,9.3,10.3,11.2,12.1/rA:23S1N2CC3CCC3C3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s7;s8;s9s10;s1s2;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839030 0.000000 5.119524 2.941220 0.000000 5.167580 2.443575 1.530044 0.000000 5.997649 4.013344 1.552906 2.543912 0.000000 6.030748 4.038920 1.552421 2.545907 2.558423 0.000000 4.219824 1.386420 2.588085 1.429879 3.642573 3.658367 0.000000 6.513481 3.709007 2.562958 1.416619 3.149093 3.136854 2.430614 0.000000 4.978466 2.416267 3.897269 2.485311 4.830306 4.843266 1.424386 2.814837 0.000000 7.032738 4.207650 3.872623 2.473607 4.459828 4.452170 2.821577 1.410917 2.440788 0.000000 6.370420 3.704272 4.396587 2.866615 5.160812 5.163975 2.452123 2.445420 1.406701 1.415362 0.000000 1.631970 1.207222 3.770862 3.584213 4.762239 4.792406 2.588815 4.898938 3.446822 5.405596 4.808644 0.000000 4.142351 2.422508 1.105922 2.148186 2.160756 2.160220 2.634179 3.449411 4.055873 4.621598 4.862515 2.961426 0.000000 6.991450 4.772878 2.208586 2.832692 1.105911 2.837865 4.116899 2.907040 5.110643 4.185383 5.138278 5.657453 3.094522 0.000000 6.268367 4.683939 2.195969 3.501802 1.105449 2.786940 4.541809 4.172852 5.817204 5.523129 6.225818 5.241533 2.496717 1.786916 0.000000 5.721960 3.853161 2.208661 2.796059 1.104725 3.526985 3.578378 3.462505 4.674002 4.578284 5.090789 4.534859 2.515638 1.787185 1.790671 0.000000 5.787571 3.899656 2.208196 2.793648 3.527235 1.104699 3.602255 3.433809 4.690992 4.555021 5.087417 4.592823 2.519826 3.857405 3.801312 4.385580 0.000000 6.289895 4.699072 2.195109 3.502698 2.792332 1.105465 4.550699 4.166654 5.824924 5.519168 6.227955 5.260292 2.490656 3.174854 2.564126 3.801685 1.790664 0.000000 7.025158 4.802043 2.209207 2.842252 2.832511 1.105843 4.140187 2.902414 5.133996 4.187562 5.152968 5.689393 3.094675 2.663914 3.156661 3.856630 1.787209 1.786156 0.000000 7.327547 4.602697 2.749540 2.167900 3.007502 2.981108 3.425607 1.096206 3.910997 2.168876 3.434577 5.752045 3.807070 2.429820 3.923137 3.535850 3.487259 3.909216 2.402351 0.000000 4.687904 2.630560 4.763694 3.466280 5.717784 5.735688 2.176920 3.909241 1.094602 3.440660 2.182133 3.358934 4.725620 6.096939 6.657672 5.461369 5.488799 6.668605 6.125033 5.005438 0.000000 8.126619 5.302823 4.739180 3.459228 5.165930 5.152342 3.916723 2.176519 3.434304 1.095173 2.181549 6.500306 5.585839 4.686150 6.208680 5.325748 5.291596 6.201211 4.680781 2.494911 4.350071 0.000000 7.085019 4.583537 5.491650 3.961677 6.219230 6.222391 3.444007 3.441227 2.169684 2.185254 1.095064 5.600864 5.936888 6.145743 7.295600 6.096770 6.093035 7.297820 6.160875 4.342350 2.513680 2.520885 0.000000 1.0522547 0.5114224 0.3724851 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= 145 145 145 145 146 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= 4851 NPrTT= 24155 LenC2= 4514 LenP2D= 15536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.47D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -839.562566049993 -839.581752103906 -0.019186053912 -839.706926045937 -0.125173942031 -839.157828992475 0.549097053461 -839.728206334466 -0.570377341991 -839.786594588187 -0.058388253721 -839.788497687275 -0.001903099088 -839.789410484544 -0.000912797270 -839.789442399499 -0.000031914955 -839.789455480443 -0.000013080944 -839.789467508575 -0.000012028132 -839.789467360748 0.000000147827 -839.789467564213 -0.000000203465 -839.789467620289 -0.000000056076 -839.789467674056 -0.000000053767 -839.789467674864 -0.000000000808 -839.789467674919 -0.000000000055 -839.789467674930 -0.000000000011 -839.789467674930 0.000000000000 -839.789467675 19 8.369834163582e+02 -3.390652390423e+03 1.004356579577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30623587e+00 -1.80672114e-01 2.60466169e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.047292087 0.007667268 -0.009458791 -0.050938713 -0.003837533 0.010075173 0.011289567 0.000434268 -0.002142213 0.004735654 -0.003073508 -0.000903988 0.001031485 -0.003701060 -0.005613575 0.003083790 -0.003394921 0.005032641 0.018828930 -0.002920996 -0.003653633 -0.003890860 -0.006116716 0.000891948 0.003538214 0.005207691 -0.000821709 -0.011827939 0.001175505 0.002309002 -0.003468005 0.010792380 0.000415786 -0.001274500 -0.003462620 0.000337149 -0.009147064 0.003324571 0.001713469 -0.006817174 0.000262318 0.002186400 0.002541111 -0.005975242 0.000360933 0.000851654 0.002799748 -0.004892265 0.002571469 0.003072980 0.004051079 0.002290180 -0.005981573 -0.001020622 -0.007134912 0.000201215 0.000512920 -0.001904108 -0.002071648 0.000453044 0.003284524 0.001356864 -0.000686833 -0.003903184 0.000718797 0.000749242 -0.001032205 0.003522211 0.000104845 0.050938713 0.009715493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -839.796085512448 -839.796115082134 -0.000029569686 -839.796113779998 0.000001302136 -839.796097492839 0.000016287159 -839.796097517718 -0.000000024879 -839.796097391313 0.000000126405 -839.796097650605 -0.000000259292 -839.796097667534 -0.000000016929 -839.796097668214 -0.000000000680 -839.796097668272 -0.000000000058 -839.796097668272 0.000000000000 -839.796097668 11 8.364227934573e+02 -3.376138274001e+03 9.973958199929e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 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 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 -88.080845 -14.051429 -10.001973 -9.978008 -9.930955 -9.924221 -9.920991 -9.919634 -9.918246 -9.917968 -9.890915 -9.890893 -7.682396 -5.706354 -5.695803 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74107 1.22730 0.97830 1.00742 1.09849 0.81245 1.78836 1.80391 1.80282 0.21360 0.21036 0.21065 0.55912 0.76338 0.74791 0.28806 0.82455 0.79666 1.15906 0.83118 0.83865 0.51877 1.01390 1.07001 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0.51492 0.24820 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 S N C C C C C C C C C C H H H H H H H H H H H 0.125594 0.306854 -0.225008 0.416313 -0.687450 -0.687989 0.240324 -0.372799 -0.360730 -0.264087 -0.213027 -0.784414 0.230043 0.209534 0.218945 0.229593 0.229553 0.219052 0.208588 0.237862 0.255261 0.231110 0.236875 0.00000 -1.42298400e+00 -1.13991042e-01 2.87129018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6169 -0.2897 0.7298 3.7011 -86.9350 -71.0642 -82.1128 -1.9764 1.2083 0.0922 -6.8977 8.9731 -2.0754 -1.9764 1.2083 0.0922 -170.0087 22.9271 27.3197 -39.6589 1.3309 25.9794 -31.7471 -0.5924 10.0221 -0.0060 -2599.6703 -1221.8118 -364.0340 -106.7821 242.1326 -94.9838 28.6053 241.2347 27.2862 -621.1695 -498.1010 -293.7816 17.8030 71.9966 -20.1923 0 -839.7960977 5.99E-9 1.261E-5 -5.1282667,6.6712913,-1.5430246,-1.4693976,0.898368,0.0685263 C01 [X(C10H11N1S1)] -1.422984 -0.113991 0.287129 @ -0.000018967 0.000015720 -0.000000382 0.000018372 -0.000004693 -0.000021017 0.000010128 0.000010797 -0.000045920 0.000004475 -0.000019500 0.000019498 0.000002169 -0.000020636 0.000001262 0.000007122 -0.000020654 0.000045273 0.000005037 0.000009273 0.000017118 0.000005625 0.000008156 -0.000010921 -0.000011027 0.000007896 -0.000005576 -0.000007103 -0.000006628 -0.000000860 -0.000012400 -0.000003042 0.000003025 -0.000026891 0.000012772 0.000008192 0.000003402 0.000008886 -0.000005785 0.000009894 -0.000004874 0.000002874 0.000009481 0.000003894 0.000009163 0.000004556 0.000000304 0.000005824 0.000005135 0.000007658 -0.000003718 0.000011128 0.000009303 -0.000002656 0.000007217 0.000009097 -0.000004811 -0.000001223 -0.000007908 -0.000000861 -0.000007053 -0.000002966 -0.000005279 -0.000005235 -0.000008344 -0.000000569 -0.000013842 -0.000004512 -0.000003874 166.17869999999994 AuxInfo=1/0/N:5,6,10,11,8,9,12,3,4,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.2,9.3,10.3,11.2,12.1/rA:23S1N2CC3CCC3C3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s7;s8;s9s10;s1s2;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000142052 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.17869999999994 0 1 AuxInfo=1/0/N:5,6,10,11,8,9,12,3,4,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.2,9.3,10.3,11.2,12.1/rA:23S1N2CC3CCC3C3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s7;s8;s9s10;s1s2;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10411.inp" -scrdir="/scratch/" chk=000142052-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 000142052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000033 0.067395 0.018905 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.790556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 702.5235506118 150 344 150 47 47 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 0 166.17869999999994 AuxInfo=1/0/N:5,6,10,11,8,9,12,3,4,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.2,9.3,10.3,11.2,12.1/rA:23S1N2CC3CCC3C3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s7;s8;s9s10;s1s2;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839031 0.000000 5.119525 2.941220 0.000000 5.167580 2.443574 1.530044 0.000000 5.997649 4.013344 1.552906 2.543913 0.000000 6.030748 4.038919 1.552420 2.545907 2.558423 0.000000 4.219824 1.386419 2.588086 1.429879 3.642574 3.658367 0.000000 6.513482 3.709007 2.562958 1.416619 3.149093 3.136854 2.430615 0.000000 4.978466 2.416267 3.897269 2.485310 4.830307 4.843265 1.424386 2.814838 0.000000 7.032739 4.207649 3.872623 2.473606 4.459829 4.452171 2.821578 1.410917 2.440788 0.000000 6.370420 3.704272 4.396587 2.866614 5.160812 5.163975 2.452123 2.445420 1.406701 1.415363 0.000000 1.631970 1.207222 3.770862 3.584213 4.762239 4.792406 2.588815 4.898939 3.446822 5.405596 4.808644 0.000000 4.142352 2.422507 1.105922 2.148186 2.160756 2.160219 2.634179 3.449411 4.055873 4.621597 4.862514 2.961426 0.000000 6.991450 4.772878 2.208586 2.832693 1.105912 2.837865 4.116900 2.907040 5.110643 4.185383 5.138278 5.657454 3.094522 0.000000 6.268368 4.683939 2.195969 3.501803 1.105449 2.786940 4.541809 4.172852 5.817204 5.523129 6.225817 5.241534 2.496717 1.786916 0.000000 5.721960 3.853161 2.208662 2.796059 1.104724 3.526985 3.578378 3.462505 4.674002 4.578284 5.090788 4.534860 2.515638 1.787186 1.790671 0.000000 5.787571 3.899655 2.208195 2.793647 3.527235 1.104698 3.602255 3.433808 4.690992 4.555021 5.087417 4.592823 2.519826 3.857404 3.801312 4.385580 0.000000 6.289894 4.699071 2.195109 3.502698 2.792332 1.105464 4.550699 4.166653 5.824924 5.519168 6.227954 5.260291 2.490656 3.174855 2.564126 3.801685 1.790663 0.000000 7.025158 4.802041 2.209206 2.842251 2.832511 1.105843 4.140187 2.902413 5.133995 4.187561 5.152967 5.689392 3.094674 2.663914 3.156660 3.856629 1.787208 1.786156 0.000000 7.327547 4.602696 2.749539 2.167900 3.007502 2.981108 3.425607 1.096205 3.910996 2.168876 3.434576 5.752045 3.807070 2.429819 3.923137 3.535850 3.487258 3.909216 2.402351 0.000000 4.687905 2.630561 4.763694 3.466280 5.717784 5.735689 2.176920 3.909241 1.094602 3.440660 2.182132 3.358934 4.725620 6.096940 6.657673 5.461369 5.488799 6.668605 6.125032 5.005437 0.000000 8.126620 5.302823 4.739180 3.459228 5.165930 5.152343 3.916723 2.176519 3.434304 1.095173 2.181550 6.500306 5.585838 4.686150 6.208680 5.325748 5.291596 6.201212 4.680781 2.494911 4.350071 0.000000 7.085020 4.583538 5.491650 3.961677 6.219231 6.222392 3.444008 3.441228 2.169684 2.185255 1.095065 5.600865 5.936888 6.145744 7.295600 6.096770 6.093035 7.297820 6.160875 4.342350 2.513680 2.520885 0.000000 C10H11NS 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 0 166.17869999999994 AuxInfo=1/0/N:5,6,10,11,8,9,12,3,4,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.2,9.3,10.3,11.2,12.1/rA:23S1N2CC3CCC3C3C3C3C3C2HHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;s7;s8;s9s10;s1s2;s3;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0522547 0.5114224 0.3724851 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= 4851 NPrTT= 24155 LenC2= 4514 LenP2D= 15536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.47D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -839.585274202089 -839.602356128044 -0.017081925955 -839.723443980388 -0.121087852344 -839.163105368447 0.560338611940 -839.730770694652 -0.567665326204 -839.794129027793 -0.063358333141 -839.795306786445 -0.001177758652 -839.796065979896 -0.000759193451 -839.796090944625 -0.000024964729 -839.796107061234 -0.000016116609 -839.796132326856 -0.000025265621 -839.796132272815 0.000000054041 -839.796132351630 -0.000000078815 -839.796132468672 -0.000000117042 -839.796132513183 -0.000000044510 -839.796132514520 -0.000000001338 -839.796132514573 -0.000000000052 -839.796132514592 -0.000000000019 -839.796132514589 0.000000000003 -839.796132515 19 8.364225431433e+02 -3.376137796561e+03 9.973955702913e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861772. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 6.91D+02 2.10D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 2.97D+02 5.53D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 2.16D+00 2.97D-01. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 3.41D-03 1.46D-02. 44 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 1.34D-06 1.62D-04. 9 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 1.87D-10 2.85D-06. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 2.24D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 331 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.594 17.264 131.709 -0.038 -0.058 69.080 499.808 52.923 231.836 -0.266 -0.181 99.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT901.800S Mon Oct 2 22:38:26 2017 -88.08085 -14.05143 -10.00198 -9.97802 -9.93097 -9.92423 -9.92100 -9.91964 -9.91825 -9.91798 -9.89092 -9.89089 -7.68240 -5.70636 -5.69581 -5.69554 -0.90115 -0.79909 -0.73713 -0.73177 -0.69370 -0.67655 -0.62069 -0.60880 -0.57748 -0.52714 -0.50756 -0.44884 -0.44176 -0.40595 -0.39999 -0.39960 -0.38942 -0.38778 -0.36892 -0.36089 -0.34585 -0.34484 -0.33234 -0.32718 -0.30494 -0.29801 -0.29235 -0.26126 -0.23493 -0.22102 -0.20412 -0.07400 -0.05205 -0.03034 0.00747 0.03642 0.08252 0.09044 0.09086 0.10884 0.11110 0.11397 0.12795 0.13054 0.14485 0.15954 0.16670 0.17806 0.18135 0.18619 0.18640 0.19181 0.21184 0.23599 0.24173 0.24695 0.25345 0.26335 0.26646 0.26912 0.29421 0.29624 0.30375 0.32298 0.33484 0.33941 0.35322 0.35458 0.36292 0.37417 0.39191 0.39359 0.40417 0.40682 0.41999 0.42300 0.43075 0.45605 0.46539 0.46784 0.49166 0.53164 0.53749 0.56819 0.58764 0.58955 0.60339 0.61066 0.63489 0.66244 0.69186 0.71436 0.71927 0.75400 0.80337 0.83841 0.87948 0.88775 0.92721 0.93824 0.94545 0.96929 1.02403 1.05761 1.06466 1.08452 1.10191 1.12275 1.12463 1.15075 1.18811 1.20917 1.22304 1.22933 1.27886 1.33006 1.37413 1.47793 5.10620 5.10785 5.18234 7.45054 22.30154 22.39613 22.52162 22.56386 22.57415 22.61627 22.65298 22.66678 22.68900 22.76674 31.47823 191.69576 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 S N C C C C C C C C C C H H H H H H H H H H H 0.125712 0.306901 -0.224799 0.416327 -0.687422 -0.688049 0.240327 -0.372852 -0.360850 -0.264092 -0.213001 -0.784613 0.229996 0.209517 0.218927 0.229581 0.229569 0.219054 0.208587 0.237878 0.255296 0.231125 0.236882 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N C C C C C C C C C C 0.125712 0.306901 0.005196 0.416327 -0.029397 -0.030840 0.240327 -0.134974 -0.105554 -0.032967 0.023881 -0.784613 0.00000 -1.45422923e+00 -7.34835820e-02 1.49927182e-03 2.20593637e+02 1.72638467e+01 1.31708572e+02 -3.82783205e-02 -5.80525036e-02 6.90797827e+01 -0.0022 -0.0015 -0.0013 5.9415 8.2490 12.2789 25.5837 26.8171 69.1976 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 25.3007 26.2799 69.1693 118.3730 183.2558 200.6034 232.5392 235.5003 267.2925 338.0072 361.3501 378.4574 413.7911 420.2408 496.1718 516.5414 556.4379 571.6420 654.2614 739.2912 751.8816 769.1677 874.5961 885.1061 911.3376 921.1751 952.5496 956.2912 987.0899 1029.5177 1068.5561 1082.1895 1113.4885 1158.9951 1175.7781 1203.1349 1257.8593 1280.2350 1311.6949 1327.5371 1379.2880 1381.7498 1398.4174 1436.2616 1466.7626 1466.8808 1473.1943 1478.4209 1489.5097 1575.4209 1604.0575 2184.6463 2976.3434 2978.9149 3014.8587 3069.6929 3078.4679 3079.7517 3084.0760 3126.2287 3140.0976 3154.7004 3170.7081 2.7700 7.3217 5.3808 3.5903 2.9559 1.0971 3.7776 1.1603 3.0793 3.5495 7.4165 4.8329 9.4945 4.7325 3.3476 4.6989 3.5352 3.4231 6.2048 4.1549 3.3944 1.3169 1.4371 2.9610 5.9403 1.1809 1.4325 1.3919 1.3239 2.1633 1.4970 2.4587 2.6639 1.6106 1.0971 1.8108 3.5444 1.6618 1.3068 2.1377 1.1910 2.7681 1.2457 2.2862 1.0475 1.0477 1.9292 1.0486 1.2497 6.5518 6.1526 12.8730 1.0349 1.0354 1.0842 1.1001 1.0988 1.1007 1.0998 1.0867 1.0886 1.0943 1.1009 0.0010 0.0030 0.0152 0.0296 0.0585 0.0260 0.1204 0.0379 0.1296 0.2389 0.5706 0.4078 0.9578 0.4924 0.4856 0.7387 0.6449 0.6590 1.5649 1.3379 1.1306 0.4590 0.6477 1.3667 2.9068 0.5904 0.7658 0.7500 0.7600 1.3509 1.0071 1.6965 1.9460 1.2747 0.8936 1.5443 3.3041 1.6048 1.3247 2.2197 1.3349 3.1138 1.4353 2.7786 1.3278 1.3282 2.4668 1.3503 1.6335 9.5808 9.3271 36.1986 5.4014 5.4136 5.8062 6.1075 6.1355 6.1512 6.1635 6.2574 6.3244 6.4164 6.5207 0.0009 0.1025 0.0537 1.0261 1.5888 0.0124 0.0078 0.4233 0.6486 0.2205 1.5624 0.1649 0.0109 2.0564 12.1156 1.4985 1.1465 2.0644 28.2122 11.5595 2.0249 85.8034 0.2547 14.8788 23.7442 2.5428 1.1844 0.8576 0.0027 16.8701 5.5147 12.9565 1.9003 0.2875 0.0469 3.7733 0.6421 4.3018 0.6857 8.6929 15.9199 1.9158 8.8229 14.4733 0.3420 6.3347 11.5243 15.5601 35.9592 3.6695 11.5247 1214.4156 29.7980 31.5292 2.8808 0.8653 74.0053 21.9564 40.2691 8.0144 6.5591 21.6502 18.9814 16 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.07 0.00 -0.01 -0.02 0.00 0.00 -0.11 0.00 0.00 -0.08 0.25 -0.06 0.02 -0.23 0.05 0.03 0.00 0.00 -0.03 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 -0.01 -0.31 0.26 -0.07 0.22 0.24 -0.05 0.01 0.42 -0.09 -0.08 -0.42 0.08 -0.07 -0.21 0.05 0.01 -0.24 0.08 0.24 0.00 0.00 -0.09 0.00 0.00 0.06 0.00 0.00 0.00 -0.01 0.00 0.07 -0.09 0.29 -0.01 0.00 -0.26 0.00 0.16 -0.09 0.01 0.05 -0.07 0.01 0.19 -0.05 0.00 0.23 -0.05 0.00 -0.03 -0.15 0.00 0.01 0.04 0.00 -0.14 -0.12 0.00 -0.10 0.07 0.00 -0.17 -0.01 0.00 -0.05 0.00 0.00 0.17 -0.16 0.02 0.19 0.04 -0.02 0.28 -0.07 0.00 0.14 -0.08 0.01 0.21 -0.09 0.00 0.32 -0.08 0.00 0.23 0.04 -0.02 0.07 0.10 0.00 -0.20 -0.18 0.00 -0.12 0.15 0.00 -0.26 0.00 0.00 0.00 0.00 0.17 0.00 0.00 -0.26 0.00 0.00 -0.01 0.00 0.00 0.05 0.02 0.09 -0.05 -0.02 -0.09 -0.05 0.00 0.00 -0.17 0.00 0.00 0.25 0.00 0.00 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