Gaussian 09 GINC-KIMIK2027 CBGUSER 000139665 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.17079999999993 0 1 AuxInfo=1/0/N:13,10,12,8,9,6,7,11,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:3.2,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.1,12.1/rA:23SO1O1C3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s1;s11;s12;s6;s7;s8;s9;s10;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26690.inp" -scrdir="/scratch/" chk=000139665.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 12 13 13 13 2 3 4 11 6 7 8 9 10 8 14 9 15 16 17 18 19 20 12 13 21 22 23 1.4411 1.4421 1.7459 1.7741 1.3949 1.3949 1.3948 1.3949 1.4914 1.3949 1.0864 1.3949 1.0864 1.0869 1.0868 1.0954 1.0953 1.0944 1.2004 1.4621 1.0941 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 5 5 5 18 18 19 12 12 12 21 21 22 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 3 4 11 4 11 11 6 7 7 9 10 10 8 14 14 9 15 15 6 16 16 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 125.8756 111.1697 99.321 111.5946 97.8045 107.6371 119.9714 120.0321 119.9965 120.0044 120.0047 119.9909 120.0066 121.2028 118.7901 119.9969 121.2054 118.797 119.9957 120.6856 119.3185 119.9999 120.6788 119.321 111.1352 111.1529 110.0716 106.9878 108.7 108.6922 110.8337 110.8397 110.8271 108.0754 108.0733 108.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 1 11 1 11 11 12 11 12 12 13 12 13 20 20 20 20 -1 -1 -2 -2 180.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9934 179.9846 180.0049 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 2 2 3 3 11 11 2 2 2 3 3 3 4 4 4 1 1 7 7 1 1 6 6 9 9 10 10 8 8 10 10 8 8 8 9 9 9 4 4 14 14 4 4 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 9 6 7 6 7 6 7 21 22 23 21 22 23 21 22 23 8 14 8 14 9 15 9 15 6 16 6 16 7 17 7 17 18 19 20 18 19 20 5 16 5 16 5 17 5 17 162.2101 -17.7717 16.197 -163.7847 -90.009 90.0093 -156.307 -36.303 83.7012 -27.8514 92.1525 -147.8433 87.8283 -152.1677 -32.1635 -179.979 0.2844 0.0027 -179.7339 179.9834 -0.3188 0.0017 179.6994 0.0017 179.8304 -179.9757 -0.147 0.0027 -179.8189 179.9801 0.1585 -149.3618 -30.3201 90.1599 30.6607 149.7025 -89.8175 -0.0044 -179.8355 179.7385 -0.0926 -0.0044 179.8196 -179.7094 0.1146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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= 5253 NPrTT= 26408 LenC2= 4800 LenP2D= 15896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.23D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00879 0.01083 0.01635 0.01752 0.02153 0.02156 0.02156 0.02157 0.02158 0.02161 0.02274 0.03369 0.03665 0.03907 0.04245 0.07131 0.07310 0.07412 0.08018 0.10532 0.10892 0.13114 0.15350 0.15882 0.15993 0.16000 0.16000 0.16000 0.16001 0.16007 0.16193 0.16679 0.17272 0.18510 0.20480 0.22000 0.23391 0.24963 0.24999 0.25081 0.27320 0.33623 0.34201 0.34221 0.34261 0.34329 0.34401 0.34439 0.35170 0.35183 0.35233 0.35283 0.36676 0.42247 0.42308 0.45578 0.46471 0.46482 0.46600 0.47293 0.99810 1.08565 RFO step: Lambda=-6.05735375D-07. 1 2 3 0.00186053 0.00000161 0.00000000 0.00000337 0.00000330 0.00000330 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 A40 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 3.08473 3.08484 3.58317 3.40845 2.64988 2.64997 2.68472 2.68480 2.86826 2.66972 2.06922 2.66968 2.06922 2.07118 2.07119 2.08573 2.08570 2.09240 2.33253 2.77016 2.08777 2.08769 2.08805 2.12100 1.88159 1.87803 1.88128 1.87764 1.79824 2.05952 2.05988 2.16244 2.07375 2.10477 2.10464 2.04993 2.10391 2.12901 2.04994 2.10410 2.12880 2.11500 2.08598 2.08218 2.11497 2.08600 2.08218 1.94763 1.94768 1.93363 1.88693 1.87222 1.87229 1.93469 1.93042 1.93680 1.88661 1.88819 1.88538 3.23247 3.13349 3.14243 3.13964 2.70016 -0.38794 0.38187 -2.70623 -1.60030 1.59479 -2.72937 -0.65427 1.43718 -0.44522 1.62987 -2.56186 1.55401 -2.65409 -0.56263 -3.10895 0.00489 -0.02425 3.08959 3.10902 -0.00465 0.02434 -3.08934 0.01517 -3.11841 -3.11969 0.02991 -0.01508 3.11833 3.11978 -0.02999 -2.62784 -0.51459 1.57043 0.52060 2.63385 -1.56431 0.00364 3.13724 -3.10977 0.02383 -0.00381 -3.13725 3.10944 -0.02400 0.00020 0.00018 -0.00011 -0.00010 0.00011 0.00010 0.00005 0.00004 -0.00006 -0.00011 0.00001 -0.00011 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00031 -0.00005 0.00002 0.00002 -0.00003 -0.00009 0.00003 -0.00001 0.00001 0.00001 0.00008 0.00006 0.00005 -0.00011 -0.00002 0.00001 0.00001 0.00006 -0.00006 0.00001 0.00005 -0.00007 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00004 -0.00005 -0.00005 0.00002 0.00006 -0.00005 -0.00003 0.00004 0.00006 -0.00001 0.00001 0.00004 0.00003 0.00006 -0.00005 -0.00006 -0.00003 0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00016 -0.00019 -0.00065 0.00018 0.00017 0.00011 0.00011 -0.00003 -0.00004 0.00003 -0.00004 0.00003 0.00007 0.00007 0.00006 0.00006 0.00009 0.00024 -0.00005 -0.00001 0.00010 0.00006 -0.00049 -0.00019 0.00010 -0.00017 0.00014 0.00084 0.00011 0.00012 -0.00026 -0.00007 0.00004 0.00004 0.00015 -0.00026 0.00011 0.00015 -0.00027 0.00011 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00006 0.00017 -0.00001 -0.00001 -0.00013 -0.00007 0.00016 -0.00016 0.00004 0.00016 -0.00028 -0.00171 0.00009 0.00078 -0.00058 -0.00003 0.00032 0.00087 -0.00016 0.00039 -0.00001 0.00055 0.00054 -0.00007 0.00048 0.00048 0.00008 0.00064 0.00063 0.00073 0.00046 0.00016 -0.00010 -0.00073 -0.00046 -0.00016 0.00010 0.00016 0.00005 0.00016 0.00005 -0.00016 -0.00004 -0.00016 -0.00004 -0.00008 0.00008 0.00000 -0.00008 0.00008 0.00000 -0.00016 -0.00005 0.00012 0.00023 0.00015 0.00003 -0.00012 -0.00024 0.00039 0.00037 -0.00026 -0.00033 0.00009 0.00008 0.00001 0.00000 -0.00015 -0.00024 0.00002 -0.00024 0.00003 -0.00003 -0.00003 -0.00008 -0.00007 0.00002 0.00004 -0.00015 0.00009 -0.00002 -0.00014 -0.00055 0.00023 -0.00008 0.00027 0.00007 0.00016 0.00013 0.00007 -0.00023 -0.00005 0.00003 0.00002 0.00013 -0.00018 0.00006 0.00013 -0.00021 0.00009 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00015 0.00011 0.00000 0.00000 -0.00006 0.00013 -0.00012 -0.00016 -0.00010 0.00030 0.00017 0.00118 0.00004 0.00011 -0.00012 0.00049 0.00021 0.00082 -0.00005 0.00056 0.00201 0.00141 0.00173 0.00106 0.00045 0.00077 0.00161 0.00101 0.00133 0.00044 0.00071 -0.00020 0.00007 -0.00045 -0.00075 0.00018 -0.00011 -0.00018 -0.00010 -0.00020 -0.00012 0.00017 0.00011 0.00019 0.00013 -0.00007 0.00011 0.00002 -0.00008 0.00009 0.00000 0.00019 0.00011 -0.00007 -0.00016 -0.00017 -0.00011 0.00013 0.00018 0.00055 0.00053 -0.00046 -0.00098 0.00027 0.00025 0.00012 0.00011 -0.00017 -0.00028 0.00005 -0.00028 0.00005 0.00005 0.00005 -0.00002 -0.00002 0.00011 0.00028 -0.00020 0.00008 0.00008 -0.00009 -0.00104 0.00004 0.00002 0.00010 0.00022 0.00100 0.00024 0.00019 -0.00049 -0.00013 0.00006 0.00006 0.00028 -0.00044 0.00016 0.00028 -0.00048 0.00020 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00021 0.00028 -0.00002 -0.00001 -0.00018 0.00007 0.00003 -0.00030 -0.00006 0.00045 -0.00012 -0.00054 0.00014 0.00089 -0.00070 0.00046 0.00052 0.00168 -0.00021 0.00095 0.00201 0.00195 0.00228 0.00099 0.00093 0.00125 0.00170 0.00164 0.00197 0.00117 0.00117 -0.00004 -0.00003 -0.00118 -0.00121 0.00003 -0.00001 -0.00002 -0.00005 -0.00004 -0.00007 0.00001 0.00008 0.00003 0.00010 -0.00015 0.00019 0.00002 -0.00016 0.00017 0.00000 0.00004 0.00006 0.00004 0.00007 -0.00002 -0.00008 0.00000 -0.00006 3.08528 3.08536 3.58272 3.40746 2.65015 2.65022 2.68485 2.68492 2.86809 2.66944 2.06928 2.66940 2.06928 2.07123 2.07124 2.08572 2.08568 2.09251 2.33281 2.76997 2.08785 2.08777 2.08796 2.11996 1.88164 1.87805 1.88137 1.87786 1.79924 2.05977 2.06007 2.16195 2.07363 2.10483 2.10471 2.05021 2.10346 2.12917 2.05022 2.10362 2.12900 2.11502 2.08597 2.08217 2.11500 2.08599 2.08217 1.94762 1.94767 1.93342 1.88721 1.87221 1.87227 1.93451 1.93049 1.93683 1.88630 1.88813 1.88583 3.23236 3.13295 3.14257 3.14053 2.69946 -0.38748 0.38239 -2.70455 -1.60051 1.59574 -2.72736 -0.65232 1.43945 -0.44424 1.63080 -2.56061 1.55571 -2.65245 -0.56067 -3.10778 0.00606 -0.02428 3.08955 3.10784 -0.00586 0.02436 -3.08934 0.01515 -3.11846 -3.11973 0.02984 -0.01507 3.11841 3.11981 -0.02989 -2.62799 -0.51440 1.57046 0.52044 2.63402 -1.56431 0.00367 3.13731 -3.10973 0.02390 -0.00383 -3.13733 3.10944 -0.02406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000055 0.008291 0.001860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.321326e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 12 13 13 13 2 3 4 11 6 7 8 9 10 8 14 9 15 16 17 18 19 20 12 13 21 22 23 1.6324 1.6324 1.8961 1.8037 1.4023 1.4023 1.4207 1.4207 1.5178 1.4128 1.095 1.4127 1.095 1.096 1.096 1.1037 1.1037 1.1072 1.2343 1.4659 1.1048 1.1048 1.1049 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 2 2 2 3 3 4 1 1 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 5 5 5 18 18 19 12 12 12 21 21 22 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 3 4 11 4 11 11 6 7 7 9 10 10 8 14 14 9 15 15 6 16 16 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 121.5244 107.8072 107.603 107.7892 107.5808 103.0316 118.002 118.0223 123.8986 118.8174 120.5942 120.5872 117.4521 120.5449 121.9831 117.4528 120.5558 121.9712 121.1804 119.518 119.3 121.1788 119.5193 119.3003 111.5911 111.594 110.7889 108.1134 107.2706 107.2742 110.8495 110.605 110.9705 108.0946 108.1856 108.0242 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 A37 A38 A39 1 11 1 11 12 11 12 13 12 20 20 20 -1 -1 -2 185.2072 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 179.5358 180.0482 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 2 2 3 3 11 11 2 2 2 3 3 3 4 4 4 1 1 7 7 1 1 6 6 9 9 10 10 8 8 10 10 8 8 8 9 9 9 4 4 14 14 4 4 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 8 8 8 8 9 9 9 6 7 6 7 6 7 21 22 23 21 22 23 21 22 23 8 14 8 14 9 15 9 15 6 16 6 16 7 17 7 17 18 19 20 18 19 20 5 16 5 16 5 17 5 154.708 -22.2272 21.8794 -155.0558 -91.6903 91.3745 -156.3812 -37.4871 82.3442 -25.5095 93.3846 -146.784 89.038 -152.0679 -32.2365 -178.1296 0.2801 -1.3893 177.0204 178.134 -0.2662 1.3943 -177.0059 0.8693 -178.672 -178.745 1.7136 -0.8641 178.6674 178.7503 -1.7182 -150.5643 -29.4841 89.9791 29.8282 150.9084 -89.6284 0.2083 179.7507 -178.1769 1.3654 -0.2185 -179.7509 178.1575 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.17079999999993 AuxInfo=1/0/N:13,10,12,8,9,6,7,11,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:3.2,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.1,12.1/rA:23SO1O1C3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s1;s11;s12;s6;s7;s8;s9;s10;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.441052 0.000000 1.442050 2.567441 0.000000 1.745942 2.634796 2.642170 0.000000 4.535700 5.231996 5.240375 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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 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 0.74089 1.22759 0.97497 1.00596 1.14827 0.47067 1.79993 1.79841 1.80137 0.20793 0.20907 0.20664 0.75711 0.72341 0.77193 0.48014 0.47551 0.15110 1.13253 0.85904 0.95785 1.02149 1.22893 1.19249 0.99275 0.44413 0.42958 0.28908 1.13253 0.85904 0.95786 1.02105 1.22268 1.20100 0.99005 0.44289 0.43630 0.28638 1.17422 0.81390 0.74463 0.54940 0.85193 0.86718 0.95806 -0.05295 0.20349 -0.00695 1.17441 0.81397 0.76634 0.35268 0.89942 0.75659 0.93293 -0.09434 0.16394 -0.24537 1.17437 0.81400 0.75596 0.52992 0.91023 0.76473 0.94946 0.03522 0.17596 0.13120 1.17437 0.81400 0.75597 0.52936 0.90996 0.76521 0.94918 0.03424 0.17652 0.13020 1.17435 0.81402 0.75292 0.53932 0.90408 0.79007 0.94201 0.11020 0.21348 0.14132 1.17435 0.81402 0.75292 0.53933 0.90402 0.79008 0.94204 0.11003 0.21294 0.14151 1.17414 0.81430 0.72554 0.71930 0.88441 0.92983 0.94536 0.14595 0.21705 0.24619 1.17439 0.81380 0.72459 0.54868 0.87561 0.90630 0.84110 0.16117 0.02718 0.20857 1.17460 0.81381 0.75729 0.31662 0.85039 0.87973 0.79918 0.06406 -0.02514 0.18067 1.17413 0.81441 0.73069 0.69977 0.91778 0.89578 0.95501 0.18531 0.16634 0.21612 0.51260 0.19997 0.51268 0.20039 0.51814 0.22932 0.51818 0.22927 0.51266 0.25535 0.51274 0.25525 0.51010 0.24404 0.50755 0.23343 0.50645 0.23227 0.50764 0.23684 -4.0591 5.5176 -0.0525 6.8500 -68.3495 -87.1895 -83.1667 11.6311 -0.1928 -0.0350 11.2191 -7.6209 -3.5982 11.6311 -0.1928 -0.0350 -19.7950 39.7241 0.5567 -0.4228 64.5315 -1.2453 -31.9583 17.9508 -0.1290 0.2852 -2781.0581 -749.4834 -429.9001 143.4797 -8.8152 85.0140 -3.7670 3.1799 3.0147 -601.4829 -592.7619 -231.8915 2.2239 0.6756 29.0147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.17079999999993 AuxInfo=1/0/N:13,10,12,8,9,6,7,11,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:3.2,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.1,12.1/rA:23SO1O1C3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s1;s11;s12;s6;s7;s8;s9;s10;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632367 0.000000 1.632426 2.848858 0.000000 1.896134 2.855356 2.855076 0.000000 4.690514 5.407660 5.407146 2.794902 0.000000 2.838721 4.093029 3.114398 1.402257 2.468308 0.000000 2.839051 3.116703 4.094246 1.402302 2.468303 2.475112 0.000000 4.151607 5.220026 4.502922 2.405983 1.420695 1.412756 2.837216 0.000000 4.151821 4.504729 5.220779 2.406011 1.420736 2.837243 1.412733 2.445959 0.000000 6.208294 6.876174 6.875605 4.312515 1.517818 3.857321 3.857259 2.552866 2.552813 0.000000 1.803671 2.774644 2.774298 2.896704 5.419177 3.676653 3.673695 4.897578 4.895335 6.870009 0.000000 3.034965 3.837574 3.837856 3.976641 6.256829 4.640818 4.636284 5.761220 5.757547 7.627939 1.234319 0.000000 4.499832 5.201782 5.201141 5.343051 7.390531 5.912677 5.908075 6.927567 6.923609 8.663600 2.700204 1.465908 0.000000 2.941306 4.405298 2.652011 2.173935 3.469887 1.094986 3.456678 2.198549 3.931495 4.749723 3.704944 4.621703 5.859438 0.000000 2.942046 2.656290 4.407775 2.174091 3.469811 3.456744 1.094985 3.931465 2.198403 4.749530 3.700068 4.614008 5.851591 4.343180 0.000000 5.009298 6.189920 5.092037 3.402607 2.180368 2.170869 3.933162 1.096021 3.439737 2.756075 5.692480 6.489306 7.582178 2.529355 5.027236 0.000000 5.009614 5.094596 6.191263 3.402644 2.180424 3.933194 2.170856 3.439744 1.096027 2.755997 5.689076 6.483545 7.575795 5.027273 2.529145 4.346166 0.000000 6.696500 7.127718 7.475792 4.834928 2.180572 4.615582 4.109377 3.426613 2.716139 1.103723 7.457355 8.252400 9.314335 5.575685 4.830826 3.747888 2.508363 0.000000 6.696484 7.476282 7.127085 4.834954 2.180595 4.108612 4.616354 2.714921 3.427678 1.103705 7.457245 8.252446 9.314068 4.829856 5.576712 2.505997 3.749598 1.787129 0.000000 6.675999 7.415734 7.415170 4.805682 2.173189 4.349785 4.347940 3.082774 3.080199 1.107248 7.065902 7.668715 8.553574 5.206737 5.203973 3.195571 3.191190 1.780406 1.780432 0.000000 5.000699 5.928080 5.408586 5.801249 7.765510 6.136733 6.535323 7.142182 7.483386 9.001710 3.260435 2.126571 1.104802 5.917549 6.624521 7.659818 8.218314 9.748712 9.557308 8.855611 0.000000 4.971550 5.409597 5.660801 6.062686 8.267666 6.758971 6.573261 7.841803 7.684138 9.580658 3.260583 2.123496 1.104758 6.696841 6.364509 8.544207 8.285802 10.173469 10.258772 9.513095 1.788642 0.000000 5.027354 5.661083 5.928067 5.555922 7.284465 6.142891 5.914043 6.984841 6.786760 8.447204 3.260711 2.128183 1.104946 6.242610 5.842270 7.654125 7.330707 9.064473 9.170909 8.219248 1.789825 1.787962 0.000000 1.1068018 0.3761888 0.3413762 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= 155 155 155 155 155 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= 5253 NPrTT= 26408 LenC2= 4755 LenP2D= 15636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 8.80D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -933.927322689929 -933.855604805755 0.071717884174 -934.285180451533 -0.429575645778 -934.363798642713 -0.078618191180 -934.444876765896 -0.081078123182 -934.459778903697 -0.014902137801 -934.461434104640 -0.001655200943 -934.461666570656 -0.000232466017 -934.461671323260 -0.000004752603 -934.461672188138 -0.000000864878 -934.461690741960 -0.000018553822 -934.461690826470 -0.000000084510 -934.461690862780 -0.000000036310 -934.461691050211 -0.000000187431 -934.461691063318 -0.000000013107 -934.461691063789 -0.000000000471 -934.461691063855 -0.000000000065 -934.461691063855 0.000000000000 -934.461691063848 0.000000000008 -934.461691064 19 9.326688454213e+02 -3.909938074218e+03 1.185654717804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59699017e+00 2.17077973e+00 -2.06715726e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.013587463 0.138214437 -0.000118717 0.027241577 -0.101029968 -0.174515678 0.028342641 -0.097567893 0.176779087 -0.044727993 0.016394196 0.000379225 -0.015602360 0.004072341 -0.000063383 0.005670213 -0.001079535 0.014874766 0.005598682 -0.001215385 -0.014940388 0.005679285 -0.002049835 0.007012379 0.005738631 -0.002083887 -0.006870223 -0.008378423 -0.001734005 -0.000023242 -0.035215754 -0.009984210 -0.002275017 0.040392883 0.050448001 -0.000550591 -0.001635765 -0.004033240 0.000716552 0.005883885 -0.003293829 0.003946655 0.005771331 -0.003380065 -0.003929658 -0.003533554 0.000968219 0.004258836 -0.003566594 0.000947833 -0.004333264 -0.003171739 0.001112690 -0.005161358 -0.003175278 0.001142865 0.005213795 -0.003080567 0.007739910 -0.000063396 0.001842363 0.002335978 0.006396414 0.005974599 -0.001319297 -0.003000853 -0.002460601 0.005394678 -0.003731941 0.176779087 0.040210961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -934.546823646109 -934.546855433196 -0.000031787087 -934.546846793081 0.000008640115 -934.546856369386 -0.000009576305 -934.546856648953 -0.000000279567 -934.546856676265 -0.000000027312 -934.546856684915 -0.000000008649 -934.546856686505 -0.000000001591 -934.546856686578 -0.000000000072 -934.546856686578 0.000000000000 -934.546856686590 -0.000000000012 -934.546856687 11 9.307883824127e+02 -3.842146140139e+03 1.153245891881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -88.311415 -18.759621 -18.759608 -9.959455 -9.955702 -9.942961 -9.940935 -9.937567 -9.937120 -9.937072 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74100 1.22742 0.97750 1.00499 1.12811 0.64935 1.79793 1.79578 1.79766 0.20927 0.20938 0.20733 0.71038 0.68364 0.72519 0.52077 0.45036 0.27900 1.13288 0.85889 0.98050 1.01791 1.24147 1.13276 0.88221 0.50346 0.44665 0.32442 1.13288 0.85889 0.98050 1.01788 1.24134 1.13741 0.87772 0.50343 0.44931 0.32190 1.17446 0.81390 0.74932 0.57091 0.78258 0.83612 0.94983 -0.00125 0.20888 -0.02194 1.17446 0.81405 0.76275 0.38912 0.88611 0.75725 0.91560 -0.08805 0.16828 -0.22788 1.17439 0.81406 0.75607 0.53538 0.90065 0.77033 0.94157 0.03353 0.18717 0.12713 1.17439 0.81406 0.75605 0.53526 0.90067 0.77065 0.94123 0.03377 0.18784 0.12627 1.17440 0.81406 0.75336 0.55387 0.89317 0.78186 0.93291 0.10499 0.22222 0.13593 1.17440 0.81406 0.75334 0.55390 0.89314 0.78187 0.93296 0.10451 0.22165 0.13645 1.17419 0.81433 0.72358 0.73290 0.87363 0.92136 0.93967 0.14944 0.21801 0.25228 1.17440 0.81399 0.71805 0.59479 0.87225 0.86427 0.84640 0.15317 0.00629 0.22103 1.17466 0.81387 0.76614 0.33905 0.83608 0.87918 0.77144 0.05152 -0.03588 0.17263 1.17416 0.81443 0.72976 0.71005 0.90981 0.89121 0.95354 0.17918 0.16095 0.21500 0.50653 0.20564 0.50657 0.20577 0.51430 0.24152 0.51429 0.24154 0.50926 0.25937 0.50928 0.25937 0.50569 0.25266 0.50161 0.23528 0.50104 0.23450 0.50191 0.23764 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 O O C C C C C C C C C C H H H H H H H H H H 0.884930 -0.521133 -0.521248 -0.062797 0.448301 -0.240257 -0.240190 -0.366761 -0.366275 -0.799395 -0.264629 0.231315 -0.738076 0.287831 0.287659 0.244185 0.244168 0.231376 0.231340 0.241644 0.263107 0.264458 0.260450 0.00000 -1.02658439e+00 2.67067730e+00 -1.69104475e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6093 6.7882 -0.0430 7.2725 -63.3643 -90.0471 -83.9814 14.3515 -0.1213 0.0097 15.7667 -10.9161 -4.8505 14.3515 -0.1213 0.0097 -3.4481 57.7853 0.3696 0.9619 77.3587 -1.1342 -32.7558 20.5623 -0.5556 0.2662 -2799.0308 -851.1340 -467.1760 185.4944 -8.0887 122.3626 -2.2520 4.2410 4.5821 -616.0991 -616.3767 -256.4705 2.5780 0.7103 35.1138 0 -934.5468567 2.475E-9 1.261E-4 11.7221198,-8.1158818,-3.6062381,10.6699781,-0.0902078,0.0071841 C01 [X(C10H10O2S1)] -1.0265844 2.6706773 -0.0169104 @ -0.000200591 0.000475097 0.000017591 0.000066920 -0.000164321 -0.000124947 0.000054129 -0.000163921 0.000110881 0.000374392 -0.000111283 -0.000006666 -0.000115333 0.000063365 -0.000002838 -0.000281996 0.000093876 0.000033863 -0.000281638 0.000081571 -0.000033650 0.000139239 -0.000065709 0.000037197 0.000136944 -0.000067277 -0.000030930 0.000000532 -0.000081019 0.000000175 -0.000231154 -0.000339315 -0.000016221 0.000252859 0.000259542 0.000055339 -0.000082044 0.000000345 -0.000132278 0.000038166 -0.000001908 -0.000007357 0.000042734 -0.000002525 0.000009881 -0.000005287 0.000006352 0.000012560 -0.000004913 0.000006214 -0.000012881 0.000018431 0.000010654 -0.000006396 0.000018229 0.000011131 0.000005948 0.000017302 0.000035066 -0.000000897 0.000015873 -0.000010490 0.000018750 0.000035759 -0.000021044 0.000027728 -0.000008555 -0.000014402 0.000045148 184.17079999999993 AuxInfo=1/0/N:13,10,12,8,9,6,7,11,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:3.2,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.1,12.1/rA:23SO1O1C3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s1;s11;s12;s6;s7;s8;s9;s10;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000139665 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.17079999999993 0 1 AuxInfo=1/0/N:13,10,12,8,9,6,7,11,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:3.2,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.1,12.1/rA:23SO1O1C3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s1;s11;s12;s6;s7;s8;s9;s10;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27286.inp" -scrdir="/scratch/" chk=000139665-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 000139665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000458 0.000125 0.147551 0.036028 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.881847e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 823.5650260065 158 364 158 51 51 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 0 184.17079999999993 AuxInfo=1/0/N:13,10,12,8,9,6,7,11,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:3.2,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.1,12.1/rA:23SO1O1C3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s1;s11;s12;s6;s7;s8;s9;s10;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632367 0.000000 1.632426 2.848858 0.000000 1.896134 2.855355 2.855076 0.000000 4.690514 5.407660 5.407146 2.794903 0.000000 2.838721 4.093029 3.114399 1.402257 2.468307 0.000000 2.839051 3.116703 4.094246 1.402301 2.468303 2.475112 0.000000 4.151607 5.220026 4.502922 2.405984 1.420695 1.412756 2.837216 0.000000 4.151821 4.504728 5.220778 2.406011 1.420737 2.837242 1.412732 2.445959 0.000000 6.208294 6.876173 6.875605 4.312514 1.517818 3.857320 3.857259 2.552865 2.552813 0.000000 1.803671 2.774644 2.774298 2.896704 5.419177 3.676653 3.673694 4.897578 4.895335 6.870008 0.000000 3.034964 3.837574 3.837855 3.976641 6.256829 4.640818 4.636283 5.761220 5.757547 7.627938 1.234319 0.000000 4.499832 5.201782 5.201141 5.343051 7.390530 5.912676 5.908075 6.927567 6.923608 8.663599 2.700204 1.465908 0.000000 2.941307 4.405299 2.652011 2.173935 3.469887 1.094987 3.456678 2.198549 3.931496 4.749722 3.704944 4.621703 5.859438 0.000000 2.942046 2.656291 4.407776 2.174091 3.469811 3.456744 1.094985 3.931465 2.198402 4.749529 3.700068 4.614008 5.851591 4.343181 0.000000 5.009298 6.189921 5.092038 3.402607 2.180368 2.170869 3.933163 1.096021 3.439737 2.756075 5.692480 6.489306 7.582178 2.529355 5.027236 0.000000 5.009614 5.094596 6.191263 3.402645 2.180424 3.933194 2.170856 3.439744 1.096027 2.755997 5.689075 6.483545 7.575794 5.027273 2.529145 4.346166 0.000000 6.696500 7.127718 7.475792 4.834928 2.180572 4.615581 4.109377 3.426613 2.716140 1.103723 7.457355 8.252400 9.314334 5.575685 4.830826 3.747888 2.508364 0.000000 6.696484 7.476282 7.127085 4.834955 2.180595 4.108612 4.616355 2.714921 3.427679 1.103705 7.457246 8.252447 9.314068 4.829857 5.576712 2.505997 3.749598 1.787129 0.000000 6.675999 7.415734 7.415170 4.805682 2.173189 4.349784 4.347940 3.082773 3.080200 1.107248 7.065902 7.668715 8.553573 5.206737 5.203972 3.195571 3.191190 1.780406 1.780433 0.000000 5.000699 5.928081 5.408586 5.801249 7.765510 6.136733 6.535323 7.142182 7.483386 9.001710 3.260436 2.126572 1.104802 5.917550 6.624522 7.659819 8.218314 9.748712 9.557308 8.855611 0.000000 4.971551 5.409597 5.660801 6.062686 8.267666 6.758972 6.573261 7.841803 7.684138 9.580658 3.260583 2.123497 1.104758 6.696842 6.364510 8.544207 8.285803 10.173470 10.258773 9.513095 1.788642 0.000000 5.027354 5.661084 5.928068 5.555922 7.284465 6.142891 5.914043 6.984841 6.786760 8.447204 3.260711 2.128184 1.104946 6.242611 5.842270 7.654126 7.330708 9.064473 9.170910 8.219248 1.789824 1.787963 0.000000 C10H10O2S 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 0 184.17079999999993 AuxInfo=1/0/N:13,10,12,8,9,6,7,11,5,4,2,3,1/E:(4,5)(6,7)(11,12)/CRV:3.2,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.1,12.1/rA:23SO1O1C3C3C3C3C3C3CC2C2CHHHHHHHHHH/rB:s1;s1;s1;;s4;s4;s5s6;s5s7;s5;s1;s11;s12;s6;s7;s8;s9;s10;s10;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1068019 0.3761889 0.3413762 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= 5253 NPrTT= 26408 LenC2= 4755 LenP2D= 15636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 8.80D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -933.978455996216 -933.382862735275 0.595593260942 -934.213295536721 -0.830432801446 -934.229279785469 -0.015984248748 -934.476207999488 -0.246928214020 -934.541595159202 -0.065387159714 -934.543490692749 -0.001895533547 -934.546630277151 -0.003139584402 -934.546738352887 -0.000108075736 -934.546761109812 -0.000022756925 -934.546768123451 -0.000007013639 -934.546769558962 -0.000001435511 -934.546849111656 -0.000079552693 -934.546849316819 -0.000000205164 -934.546849181063 0.000000135756 -934.546849340132 -0.000000159069 -934.546849345963 -0.000000005832 -934.546849346056 -0.000000000093 -934.546849346123 -0.000000000067 -934.546849346137 -0.000000000014 -934.546849346127 0.000000000010 -934.546849346 21 9.307884375769e+02 -3.842146291299e+03 1.153245978369e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. 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= 12561 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= 7.58D-15 1.39D-09 XBig12= 3.02D+02 7.52D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 2.09D+02 4.19D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 7.46D-01 1.93D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 5.08D-04 3.10D-03. 51 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.08D-07 3.39D-05. 9 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 1.16D-11 4.36D-07. 3 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 1.54D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 339 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.576 1.834 112.158 -0.078 -0.087 121.453 290.655 -2.644 219.729 -0.207 -0.412 305.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT854.700S 2017-07-15T05:52:46.000+02:00 -88.31142 -18.75962 -18.75961 -9.95945 -9.95571 -9.94296 -9.94094 -9.93757 -9.93712 -9.93707 -9.92972 -9.92970 -9.90981 -7.90185 -5.92103 -5.92100 -5.91870 -0.97106 -0.87461 -0.81009 -0.74466 -0.73335 -0.70347 -0.69565 -0.65455 -0.62353 -0.57704 -0.55106 -0.51170 -0.46447 -0.44381 -0.43937 -0.42867 -0.41063 -0.40926 -0.40630 -0.40228 -0.39582 -0.39212 -0.35868 -0.34384 -0.33927 -0.32498 -0.27500 -0.27046 -0.25239 -0.25211 -0.24803 -0.23462 -0.23378 -0.22852 -0.08197 -0.07010 -0.06443 -0.04568 -0.04275 -0.00736 0.03502 0.06142 0.07393 0.08008 0.08265 0.09788 0.12145 0.12921 0.13587 0.14151 0.14436 0.16195 0.16258 0.16686 0.16963 0.18618 0.19142 0.21734 0.22216 0.22411 0.23206 0.24903 0.25425 0.27287 0.28043 0.29067 0.31156 0.31191 0.32243 0.33402 0.34433 0.34840 0.35985 0.36696 0.38186 0.38973 0.39648 0.40342 0.40614 0.42345 0.45074 0.45221 0.47627 0.48213 0.49924 0.52453 0.56336 0.58694 0.60188 0.60750 0.61109 0.64139 0.66848 0.70305 0.70912 0.72362 0.75583 0.75806 0.79178 0.81177 0.82678 0.84976 0.86783 0.87532 0.88385 0.90783 0.95693 0.97332 0.98822 1.01762 1.02168 1.02230 1.04415 1.06886 1.07332 1.14582 1.15038 1.19747 1.22310 1.25578 1.31285 1.38564 1.42413 1.52684 5.06283 5.11467 5.13099 7.45729 22.26458 22.31866 22.50548 22.54892 22.58651 22.59467 22.63453 22.67463 22.75771 22.80209 41.42591 41.44887 191.71764 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 O O C C C C C C C C C C H H H H H H H H H H 0.884924 -0.521129 -0.521245 -0.062745 0.448315 -0.240261 -0.240206 -0.366770 -0.366280 -0.799410 -0.264630 0.231293 -0.738085 0.287821 0.287654 0.244189 0.244173 0.231379 0.231343 0.241647 0.263109 0.264461 0.260451 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O C C C C C C C C C C 0.884924 -0.521129 -0.521245 -0.062745 0.448315 0.047560 0.047448 -0.122581 -0.122107 -0.095041 -0.264630 0.231293 0.049937 0.00000 -1.09396962e+00 2.64383943e+00 4.36350682e-03 1.83575619e+02 1.83385953e+00 1.12157792e+02 -7.79715046e-02 -8.74203427e-02 1.21452719e+02 -22.6136 -9.4253 -3.2010 -0.0022 -0.0012 0.0000 1.6045 15.5980 36.2326 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 -22.5918 15.4489 36.2288 37.4639 76.9684 99.9887 132.0170 188.7239 226.6194 253.8420 279.3739 307.0629 317.4668 346.8585 359.3578 406.6311 411.9435 430.0635 474.5010 522.5926 586.4556 621.1546 708.1610 769.9048 793.9826 829.0573 848.7029 929.5093 962.3670 981.5950 989.0406 994.2489 1017.4964 1028.2696 1030.1315 1049.4056 1053.5157 1117.9741 1183.2625 1216.6912 1295.0808 1382.0539 1389.6701 1398.5572 1400.0315 1453.7132 1454.1246 1471.1287 1472.5518 1474.2067 1594.4001 1598.2857 2228.5774 2980.5698 2985.5733 3063.1454 3078.4002 3079.9172 3092.7195 3135.2662 3136.6815 3159.6934 3162.7989 1.0207 1.0120 4.1004 3.7756 6.4024 4.6735 7.1114 5.1243 7.9508 5.6495 7.3819 3.8717 4.8406 5.2394 3.5684 2.9726 6.7606 8.3907 5.7380 3.9993 6.3549 6.9585 3.2976 6.0323 9.4006 1.3644 1.2433 16.6116 1.3104 1.3791 1.4081 5.5086 5.4577 1.4090 1.4095 1.5946 2.4536 1.2821 1.1435 3.0268 1.2621 7.1015 2.8158 1.2196 1.2153 1.0403 1.0401 1.1024 2.3733 1.0581 6.0157 7.0501 11.7738 1.0390 1.0350 1.0947 1.0985 1.0985 1.1001 1.0889 1.0892 1.0955 1.0970 0.0003 0.0001 0.0032 0.0031 0.0223 0.0275 0.0730 0.1075 0.2406 0.2145 0.3395 0.2151 0.2874 0.3714 0.2715 0.2896 0.6759 0.9144 0.7612 0.6435 1.2877 1.5819 0.9743 2.1067 3.4916 0.5526 0.5277 8.4561 0.7150 0.7829 0.8115 3.2084 3.3291 0.8778 0.8813 1.0346 1.6045 0.9441 0.9433 2.6399 1.2473 7.9919 3.2039 1.4055 1.4035 1.2953 1.2957 1.4058 3.0321 1.3548 9.0102 10.6109 34.4527 5.4385 5.4356 6.0517 6.1336 6.1396 6.1993 6.3067 6.3137 6.4438 6.4652 0.4549 0.0256 2.5817 1.1501 0.3782 0.8532 2.2066 3.0445 9.6188 3.2488 3.4592 3.5516 2.4421 5.2836 2.3362 0.5646 6.7376 34.6737 107.0518 151.2035 57.0842 0.0816 1.4526 34.5718 76.4446 36.0797 0.7793 82.7667 1.1390 0.0359 2.3126 2.9997 50.1879 7.5267 6.2450 20.0545 22.9650 7.7699 9.0156 5.8294 2.5818 0.6720 10.2365 15.5521 3.4877 16.2029 16.7043 17.4244 23.5429 13.7353 8.2822 0.1309 145.8815 24.1695 11.8270 19.7223 6.0685 5.2667 14.6502 15.0372 5.8821 0.6236 11.6772 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.01 0.03 0.00 -0.01 -0.03 0.00 0.01 0.03 0.00 -0.16 -0.47 0.27 0.16 0.47 0.27 0.00 0.00 -0.60 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 -0.45 0.36 -0.01 0.22 -0.17 0.51 0.24 -0.19 -0.49 0.02 -0.09 0.00 0.02 -0.09 0.00 0.03 -0.09 0.00 0.03 -0.07 0.00 0.08 0.08 0.00 0.04 -0.03 0.00 0.04 -0.04 0.00 0.06 0.04 0.00 0.06 0.04 0.00 0.12 0.18 0.00 -0.02 -0.06 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