Gaussian 09 GINC-KIMIK2133 CBGUSER 000007269 EM64L-G09RevD.01 14-Apr-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 120.107 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9863.inp" -scrdir="/scratch/" chk=000007269.chk nprocshared=8 mem=31GB #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 000007269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 2 5 7 6 8 4 5 9 6 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.3948 1.395 1.4935 1.3949 1.4935 1.3948 1.3948 1.4936 1.3949 1.4935 1.0874 1.0875 1.0957 1.0948 1.0948 1.0948 1.0956 1.0948 1.0948 1.0948 1.0956 1.0956 1.0948 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 2 2 5 1 1 6 4 4 5 3 3 6 1 1 3 2 2 4 1 1 1 13 13 14 2 2 2 16 16 17 3 3 3 19 19 20 4 4 4 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 7 7 6 8 8 5 9 9 6 10 10 3 11 11 4 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 120.0042 120.9504 119.0452 119.9945 120.9554 119.0501 120.0042 120.944 119.0516 119.9965 120.9545 119.0488 119.9957 120.0001 120.0042 120.0049 120.0039 119.9913 111.7798 110.6312 110.6209 107.1091 107.1302 109.4355 110.6228 111.7812 110.6293 107.1192 109.4339 107.1203 110.6193 110.6365 111.7785 109.4325 107.133 107.1068 111.7742 110.6238 110.6234 107.1203 107.1286 109.437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 5 5 7 7 2 2 7 7 2 2 2 5 5 5 1 1 8 8 1 1 1 6 6 6 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 10 10 3 3 3 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 2 2 2 2 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 4 4 4 4 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 6 8 6 8 3 11 3 11 13 14 15 13 14 15 4 12 4 12 16 17 18 16 17 18 6 10 6 10 1 11 1 11 19 20 21 19 20 21 2 12 2 12 22 23 24 22 23 24 -0.0047 179.9213 -179.8675 0.0586 -0.0047 179.9926 179.8606 -0.1421 -179.8336 -60.5619 60.875 0.3024 119.574 -118.989 0.0047 -179.9892 -179.9228 0.0833 60.7039 179.9837 -60.7309 -119.3693 -0.0895 119.1958 -0.0142 179.8895 -179.8451 0.0586 0.0142 -179.9831 179.8483 -0.149 60.9372 -60.4983 -179.7698 -118.8953 119.6692 0.3977 0.0047 179.9987 -179.9008 0.0931 179.9932 60.716 -60.7195 -0.1022 -119.3794 119.1852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3806 LenP2D= 13494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.94D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00851 0.00852 0.00852 0.00852 0.01585 0.01585 0.01628 0.01710 0.02156 0.02156 0.02156 0.02157 0.02157 0.06459 0.07182 0.07182 0.07182 0.07190 0.07190 0.07190 0.07191 0.15519 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16564 0.22703 0.23948 0.25000 0.25000 0.25000 0.25000 0.25566 0.33062 0.33067 0.33071 0.33148 0.34163 0.34171 0.34174 0.34256 0.34259 0.34260 0.34262 0.34262 0.34264 0.34266 0.34320 0.34813 0.35109 0.35806 0.42285 0.42928 0.46004 0.46475 0.46481 0.47812 RFO step: Lambda=-7.31867877D-06. 1 2 3 0.00148569 0.00000172 0.00000000 0.00000192 0.00000145 0.00000145 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.69368 2.67689 2.87191 2.67688 2.87190 2.69369 2.67687 2.87192 2.67688 2.87190 2.07449 2.07449 2.08649 2.09258 2.09264 2.09261 2.08649 2.09262 2.09265 2.09257 2.08649 2.08649 2.09260 2.09262 2.07115 2.11237 2.09967 2.07114 2.11237 2.09968 2.07115 2.11235 2.09968 2.07113 2.11238 2.09967 2.14090 2.07113 2.07116 2.14091 2.07115 2.07113 1.94064 1.94912 1.94879 1.87904 1.87901 1.86332 1.94902 1.94065 1.94889 1.87903 1.86331 1.87902 1.94875 1.94914 1.94064 1.86332 1.87901 1.87906 1.94063 1.94904 1.94887 1.87903 1.87904 1.86331 0.00004 3.14147 -3.14120 0.00023 0.00000 3.14159 3.14124 -0.00035 -3.13852 -1.03921 1.04564 0.00344 2.10274 -2.09560 -0.00003 3.14156 -3.14146 0.00013 1.04182 3.14104 -1.04302 -2.09994 -0.00072 2.09841 0.00006 3.14147 -3.14113 0.00028 -0.00005 3.14154 3.14115 -0.00045 1.04673 -1.03811 -3.13745 -2.09445 2.10389 0.00455 -0.00002 3.14158 -3.14143 0.00017 3.14110 1.04188 -1.04296 -0.00068 -2.09990 2.09844 0.00001 -0.00047 -0.00038 -0.00047 -0.00038 0.00000 -0.00046 -0.00038 -0.00047 -0.00038 0.00006 0.00006 -0.00035 0.00006 0.00007 0.00007 -0.00035 0.00007 0.00007 0.00006 -0.00035 -0.00035 0.00007 0.00007 -0.00019 -0.00008 0.00028 -0.00019 -0.00008 0.00028 -0.00020 -0.00008 0.00028 -0.00019 -0.00008 0.00028 0.00039 -0.00019 -0.00020 0.00039 -0.00019 -0.00019 -0.00006 0.00005 0.00007 0.00009 0.00008 -0.00023 0.00005 -0.00006 0.00006 0.00009 -0.00023 0.00008 0.00007 0.00005 -0.00006 -0.00023 0.00008 0.00009 -0.00006 0.00005 0.00007 0.00009 0.00008 -0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00011 0.00000 0.00010 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00000 0.00011 -0.00010 0.00000 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00010 -0.00001 -0.00011 0.00010 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00011 0.00000 -0.00010 0.00011 0.00067 -0.00080 -0.00091 -0.00079 -0.00091 0.00067 -0.00079 -0.00091 -0.00079 -0.00091 0.00055 0.00055 0.00021 0.00026 0.00026 0.00026 0.00021 0.00026 0.00026 0.00026 0.00021 0.00021 0.00026 0.00026 -0.00004 0.00028 -0.00024 -0.00004 0.00028 -0.00024 -0.00005 0.00028 -0.00024 -0.00004 0.00027 -0.00024 0.00009 -0.00004 -0.00005 0.00008 -0.00005 -0.00004 -0.00026 -0.00048 -0.00046 0.00108 0.00106 -0.00085 -0.00047 -0.00026 -0.00047 0.00107 -0.00085 0.00107 -0.00046 -0.00048 -0.00026 -0.00085 0.00106 0.00108 -0.00025 -0.00047 -0.00046 0.00107 0.00106 -0.00085 0.00001 0.00007 -0.00011 -0.00005 0.00000 0.00001 0.00012 0.00012 -0.00001 0.00086 -0.00087 -0.00013 0.00074 -0.00099 -0.00001 -0.00001 -0.00007 -0.00007 -0.00087 -0.00001 0.00086 -0.00081 0.00006 0.00092 0.00002 0.00010 -0.00013 -0.00005 -0.00002 -0.00002 0.00013 0.00013 -0.00088 0.00085 -0.00003 -0.00103 0.00070 -0.00017 0.00000 0.00000 -0.00009 -0.00008 -0.00001 -0.00088 0.00085 0.00007 -0.00079 0.00094 -0.00037 -0.00045 -0.00051 -0.00045 -0.00051 -0.00037 -0.00044 -0.00051 -0.00045 -0.00050 -0.00017 -0.00017 -0.00131 0.00007 0.00008 0.00007 -0.00131 0.00007 0.00007 0.00007 -0.00131 -0.00131 0.00007 0.00007 -0.00097 -0.00055 0.00152 -0.00097 -0.00055 0.00152 -0.00097 -0.00054 0.00151 -0.00097 -0.00055 0.00152 0.00195 -0.00096 -0.00098 0.00194 -0.00098 -0.00096 0.00032 0.00044 0.00059 0.00037 0.00035 -0.00216 0.00047 0.00032 0.00055 0.00036 -0.00216 0.00036 0.00060 0.00044 0.00032 -0.00216 0.00035 0.00037 0.00032 0.00046 0.00057 0.00036 0.00036 -0.00216 -0.00006 -0.00010 0.00001 -0.00003 0.00001 0.00001 -0.00006 -0.00006 -0.00065 0.00034 -0.00172 -0.00057 0.00041 -0.00164 0.00004 0.00006 0.00008 0.00009 -0.00072 0.00027 0.00133 -0.00076 0.00023 0.00129 -0.00009 -0.00016 0.00005 -0.00002 0.00006 0.00006 -0.00007 -0.00007 -0.00194 0.00010 -0.00088 -0.00181 0.00024 -0.00074 0.00004 0.00002 0.00011 0.00009 0.00033 -0.00066 0.00139 0.00026 -0.00073 0.00132 0.00030 -0.00125 -0.00142 -0.00124 -0.00141 0.00030 -0.00123 -0.00143 -0.00125 -0.00142 0.00038 0.00038 -0.00110 0.00032 0.00034 0.00033 -0.00110 0.00033 0.00034 0.00033 -0.00110 -0.00110 0.00033 0.00033 -0.00102 -0.00027 0.00129 -0.00101 -0.00027 0.00128 -0.00102 -0.00026 0.00128 -0.00101 -0.00028 0.00128 0.00203 -0.00100 -0.00103 0.00202 -0.00102 -0.00100 0.00006 -0.00004 0.00012 0.00145 0.00142 -0.00302 0.00000 0.00006 0.00008 0.00143 -0.00301 0.00143 0.00014 -0.00004 0.00006 -0.00302 0.00140 0.00144 0.00007 -0.00001 0.00010 0.00142 0.00142 -0.00302 -0.00006 -0.00003 -0.00010 -0.00007 0.00002 0.00002 0.00006 0.00006 -0.00066 0.00120 -0.00259 -0.00070 0.00115 -0.00263 0.00003 0.00004 0.00001 0.00002 -0.00159 0.00026 0.00218 -0.00157 0.00029 0.00221 -0.00007 -0.00006 -0.00008 -0.00007 0.00005 0.00004 0.00006 0.00006 -0.00283 0.00095 -0.00090 -0.00284 0.00093 -0.00092 0.00003 0.00002 0.00002 0.00001 0.00032 -0.00153 0.00225 0.00033 -0.00152 0.00226 2.69398 2.67564 2.87049 2.67563 2.87049 2.69398 2.67563 2.87049 2.67563 2.87049 2.07487 2.07487 2.08539 2.09291 2.09298 2.09294 2.08539 2.09295 2.09299 2.09290 2.08539 2.08539 2.09294 2.09295 2.07013 2.11210 2.10096 2.07013 2.11210 2.10096 2.07013 2.11210 2.10096 2.07013 2.11210 2.10096 2.14293 2.07013 2.07013 2.14293 2.07013 2.07013 1.94070 1.94908 1.94892 1.88049 1.88042 1.86030 1.94902 1.94071 1.94897 1.88045 1.86030 1.88046 1.94889 1.94910 1.94070 1.86030 1.88041 1.88050 1.94070 1.94902 1.94897 1.88045 1.88046 1.86030 -0.00002 3.14144 -3.14130 0.00016 0.00002 -3.14157 3.14130 -0.00029 -3.13917 -1.03802 1.04305 0.00273 2.10389 -2.09823 0.00000 -3.14159 -3.14145 0.00014 1.04023 3.14131 -1.04083 -2.10150 -0.00043 2.10062 -0.00001 3.14141 -3.14122 0.00021 0.00000 3.14159 3.14121 -0.00039 1.04390 -1.03716 -3.13835 -2.09730 2.10482 0.00363 0.00001 -3.14158 -3.14141 0.00018 3.14142 1.04034 -1.04072 -0.00035 -2.10142 2.10070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000467 0.000173 0.005450 0.001486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.906697e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 2 3 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 2 5 7 6 8 4 5 9 6 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 1.4254 1.4165 1.5197 1.4165 1.5197 1.4254 1.4165 1.5198 1.4165 1.5197 1.0978 1.0978 1.1041 1.1073 1.1074 1.1074 1.1041 1.1074 1.1074 1.1073 1.1041 1.1041 1.1074 1.1074 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001 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 A41 A42 2 2 5 1 1 6 4 4 5 3 3 6 1 1 3 2 2 4 1 1 1 13 13 14 2 2 2 16 16 17 3 3 3 19 19 20 4 4 4 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 7 7 6 8 8 5 9 9 6 10 10 3 11 11 4 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 118.668 121.0297 120.3023 118.6674 121.0298 120.3028 118.6682 121.029 120.3028 118.6672 121.0303 120.3025 122.6643 118.6669 118.6687 122.665 118.6681 118.6669 111.1906 111.6763 111.6575 107.6612 107.6592 106.7602 111.6709 111.1908 111.6631 107.6604 106.7597 107.6602 111.6553 111.6776 111.1907 106.7602 107.6591 107.6621 111.1901 111.6716 111.6619 107.6603 107.6611 106.76 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 5 5 7 7 2 2 7 7 2 2 2 5 5 5 1 1 8 8 1 1 1 6 6 6 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 10 10 3 3 3 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 2 2 2 2 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 4 4 4 4 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 6 8 6 8 3 11 3 11 13 14 15 13 14 15 4 12 4 12 16 17 18 16 17 18 6 10 6 10 1 11 1 11 19 20 21 19 20 21 2 12 2 12 22 23 24 22 23 0.0023 179.9928 -179.9774 0.0132 -0.0001 -180.0 179.9797 -0.0202 -179.8237 -59.5426 59.9105 0.1969 120.4781 -120.0688 -0.0016 -180.0022 -179.9922 0.0072 59.692 179.9686 -59.7605 -120.3176 -0.041 120.2299 0.0033 179.9928 -179.9737 0.0159 -0.0027 179.9972 179.9744 -0.0257 59.9731 -59.4794 -179.7626 -120.0034 120.5441 0.2608 -0.0012 -180.0007 -179.9908 0.0097 179.9716 59.6952 -59.7575 -0.039 -120.3154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.394800 0.000000 2.416001 2.789805 0.000000 2.789718 2.416101 1.394800 0.000000 1.394996 2.416085 1.394823 2.415935 0.000000 2.415849 1.394859 2.415949 1.394946 2.789700 0.000000 1.493514 2.513715 3.775773 4.283095 2.489904 3.791506 0.000000 2.513731 1.493461 4.283131 3.775851 3.791703 2.489804 2.931100 0.000000 3.775928 4.283253 1.493583 2.513697 2.489899 3.791618 4.977800 5.776648 0.000000 4.283095 3.775871 2.513766 1.493513 3.791581 2.489907 5.776542 4.977700 2.931000 0.000000 2.155313 3.401506 2.155201 3.401399 1.087400 3.877100 2.688550 4.666931 2.688626 4.666856 0.000000 3.401435 2.155313 3.401435 2.155257 3.877200 1.087500 4.666909 2.688588 4.666847 2.688458 4.964600 0.000000 2.155363 3.428019 3.978358 4.788870 2.585257 4.571078 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.17432 0.81389 0.75565 0.36252 0.91569 0.92158 0.77908 -0.06620 -0.21813 0.20345 1.17432 0.81389 0.75566 0.36234 0.91574 0.92160 0.77911 -0.06625 -0.21814 0.20344 1.17432 0.81389 0.75566 0.36243 0.91571 0.92160 0.77910 -0.06626 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-0.0089 -1438.4909 -679.7498 -94.7213 -0.0159 -0.1417 -0.0107 0.0100 0.0436 -0.0017 -365.6684 -236.6846 -147.0678 -0.0053 -0.0338 0.0001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.425432 0.000000 2.485792 2.865493 0.000000 2.865495 2.485803 1.425438 0.000000 1.416547 2.444547 1.416537 2.444545 0.000000 2.444537 1.416543 2.444539 1.416544 2.784547 0.000000 1.519748 2.564151 3.868221 4.385026 2.547288 3.849765 0.000000 2.564149 1.519745 4.385021 3.868232 3.849771 2.547289 2.992241 0.000000 3.868233 4.385029 1.519753 2.564151 2.547291 3.849767 5.090344 5.904669 0.000000 4.385023 3.868230 2.564161 1.519746 3.849772 2.547287 5.904666 5.090340 2.992243 0.000000 2.168794 3.435472 2.168805 3.435483 1.097771 3.882318 2.732342 4.729412 2.732379 4.729433 0.000000 3.435475 2.168806 3.435470 2.168793 3.882320 1.097773 4.729425 2.732369 4.729412 2.732343 4.980091 0.000000 2.177570 3.479718 4.056759 4.880984 2.640698 4.622099 1.104122 4.084480 5.020943 6.377597 2.358353 5.594555 0.000000 2.186103 2.893283 4.529168 4.909746 3.289291 4.223325 1.107347 2.960751 5.783146 6.402028 3.509255 4.986469 1.785266 0.000000 2.185892 2.895416 4.526974 4.909050 3.286749 4.224393 1.107379 2.965640 5.780119 6.401333 3.505417 4.988385 1.785268 1.777562 0.000000 2.894181 2.186041 4.909517 4.528358 4.223812 3.288316 2.962868 1.107359 6.401737 5.781976 4.987276 3.507778 4.028148 2.521885 3.090248 0.000000 3.479720 2.177569 4.880985 4.056772 4.622109 2.640704 4.084483 1.104122 6.377601 5.020940 5.594550 2.358385 5.168001 4.026730 4.031663 1.785266 0.000000 2.894511 2.185950 4.909270 4.527810 4.223913 3.287732 2.963511 1.107367 6.401632 5.781289 4.987540 3.506958 4.030227 3.084989 2.527349 1.777557 1.785271 0.000000 4.526646 4.908974 2.185872 2.895790 3.286352 4.224606 5.779598 6.401248 1.107384 2.966471 3.504838 4.988730 5.741608 6.325313 6.568171 6.810159 6.785975 7.038771 0.000000 4.529500 4.909806 2.186119 2.892884 3.289681 4.223089 5.783653 6.402095 1.107341 2.959899 3.509900 4.986067 5.747701 6.573617 6.326484 7.039629 6.785795 6.811977 1.777562 0.000000 4.056783 4.880996 2.177575 3.479720 2.640713 4.622105 5.020956 6.377607 1.104122 4.084480 2.358407 5.594549 4.713016 5.747238 5.742105 6.786439 6.994335 6.785369 1.785272 1.785270 0.000000 4.880971 4.056755 3.479722 2.177560 4.622099 2.640687 6.377585 5.020924 4.084482 1.104120 5.594557 2.358341 6.994312 6.785859 6.785901 5.745147 4.712981 5.744149 4.032452 4.025919 5.167998 0.000000 4.909541 4.528362 2.894224 2.186050 4.223839 3.288309 6.401770 5.781979 2.962941 1.107359 4.987326 3.507726 6.786324 7.039602 6.810431 6.571455 5.745163 6.325911 3.091349 2.521116 4.027968 1.785264 0.000000 4.909247 4.527796 2.894486 2.185935 4.223883 3.287728 6.401588 5.781280 2.963442 1.107366 4.987536 3.506953 6.785456 6.811714 7.038810 6.325897 5.744158 6.570352 2.528101 3.083870 4.030403 1.785279 1.777559 0.000000 2.1326021 1.0219905 0.7031414 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= 126 126 126 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3796 LenP2D= 13388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.50D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -388.659973578451 -388.758703218219 -0.098729639768 -388.921999260552 -0.163296042334 -388.921712813020 0.000286447533 -388.922579718111 -0.000866905092 -388.922583517202 -0.000003799091 -388.922751874902 -0.000168357700 -388.922752159557 -0.000000284655 -388.922752155907 0.000000003650 -388.922752188415 -0.000000032508 -388.922752191948 -0.000000003532 -388.922752192015 -0.000000000067 -388.922752192015 0.000000000001 -388.922752192019 -0.000000000004 -388.922752192 14 3.874871943346e+02 -1.929174072961e+03 6.392726826663e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 4160749568 MDV= 4126595131 LenX= 4126595131 LenY= 4126578306 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.59707798e-05 4.58445248e-05 3.62744204e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006065207 -0.017141550 -0.000141193 -0.006088115 0.017044669 -0.000075882 0.006224805 -0.017077427 0.000167443 0.006050738 0.017102116 0.000076329 -0.000116327 0.002098694 -0.000016434 0.000083140 -0.001984839 -0.000001211 -0.003945426 -0.005427707 0.000174789 -0.003987871 0.005362607 0.000040124 0.003944552 -0.005337786 -0.000199531 0.003965661 0.005353998 -0.000051470 -0.000001707 -0.005708733 -0.000004591 -0.000009917 0.005646206 -0.000001205 0.001661203 -0.004942409 -0.000010221 -0.008331338 0.001876400 0.003620007 -0.008308625 0.001859249 -0.003713663 -0.008339435 -0.001866117 0.003670381 0.001676050 0.005018273 -0.000001961 -0.008298243 -0.001871920 -0.003660189 0.008291797 0.001855108 0.003713345 0.008314118 0.001882460 -0.003594487 -0.001674064 -0.005025841 0.000011206 -0.001659356 0.004998605 0.000008679 0.008328617 -0.001858741 -0.003645778 0.008284951 -0.001855314 0.003635514 0.017141550 0.005734072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -388.931140603263 -388.931180337498 -0.000039734235 -388.931180166968 0.000000170530 -388.931181125171 -0.000000958203 -388.931241271630 -0.000060146459 -388.931241504993 -0.000000233363 -388.931241490683 0.000000014310 -388.931241526531 -0.000000035848 -388.931241526842 -0.000000000311 -388.931241526853 -0.000000000011 -388.931241526858 -0.000000000005 -388.931241527 11 3.867510941938e+02 -1.910118916470e+03 6.301766816772e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227718. IVT= 69542 IEndB= 69542 NGot= 4160749568 MDV= 4126595131 LenX= 4126595131 LenY= 4126578306 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= 8256 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 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 -9.899742 -9.899717 -9.899473 -9.899455 -9.887152 -9.887133 -9.884993 -9.884992 -9.884978 -9.884972 -0.772124 -0.713013 -0.686148 -0.649673 -0.633584 -0.595377 -0.568300 -0.526447 -0.482895 -0.426061 -0.414783 -0.383256 -0.381133 -0.370749 -0.353848 -0.347683 -0.346600 -0.344903 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57.412767 57.417125 57.393919 57.413420 57.402513 57.390293 57.392273 57.388357 57.394355 57.386023 3.867510941938D+02 PT325.400S 2017-04-14T22:45:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C C C H H H H H H H H H H H H H H 0.358133 0.358294 0.358271 0.358150 -0.671734 -0.671685 -0.823577 -0.823587 -0.823586 -0.823507 0.245753 0.245668 0.231118 0.223476 0.223741 0.223607 0.231169 0.223615 0.223766 0.223438 0.231159 0.231136 0.223596 0.223587 0.00000 -9.88713 -9.88499 -9.88499 -9.88498 -9.88497 -0.77212 -0.71301 -0.68615 -0.64967 -0.63358 -0.59538 -0.56830 -0.52645 -0.48290 -0.42606 -0.41478 -0.38326 -0.38113 -0.37075 -0.35385 -0.34768 -0.34660 -0.34490 -0.33941 -0.33833 -0.32840 -0.31165 -0.28169 -0.28001 -0.27955 -0.20393 -0.19008 -0.01887 -0.01878 0.08176 0.09840 0.10210 0.10690 0.11914 0.12466 0.13013 0.14582 0.14590 0.15488 0.16114 0.16159 0.16858 0.17870 0.17892 0.18734 0.19139 0.21836 0.22835 0.24060 0.24167 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0.25883 0.33377 -0.26906 0.34962 0.07470 -0.05102 -0.74009 -0.18551 -0.15220 -0.12012 -0.42502 0.07252 -0.34211 0.01361 0.06390 0.02468 0.39974 -0.02147 0.05056 0.27983 0.22500 -0.39584 -0.22498 0.75007 -0.58983 -0.37214 0.07869 0.10886 -0.30821 -0.02410 0.02861 0.26371 -0.18853 0.47207 -0.02167 0.65409 -0.65722 -0.73800 0.34862 -0.84148 -0.89778 -0.62836 -1.20209 0.56554 0.49386 -0.22078 -0.39667 0.04275 1.12662 1.09984 -0.25783 -0.43161 0.57796 -0.39231 -0.07351 -0.56034 0.32643 -0.25528 -0.05291 -0.02766 -0.05569 -0.00149 0.06839 -0.04989 -0.07710 0.04777 -0.00884 0.02932 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.17440 0.81395 0.75381 0.40833 0.90111 0.90702 0.77070 -0.07104 -0.21289 0.20827 1.17440 0.81395 0.75381 0.40832 0.90110 0.90702 0.77070 -0.07104 -0.21289 0.20827 1.17440 0.81395 0.75381 0.40833 0.90110 0.90702 0.77070 -0.07105 -0.21289 0.20827 1.17440 0.81395 0.75381 0.40832 0.90111 0.90702 0.77070 -0.07104 -0.21289 0.20827 1.17439 0.81396 0.75072 0.54951 0.91486 0.92640 0.77398 0.19572 0.26360 0.27353 1.17439 0.81396 0.75072 0.54952 0.91486 0.92640 0.77398 0.19572 0.26360 0.27353 1.17420 0.81430 0.72275 0.73258 0.89611 0.91342 0.91866 0.18746 0.22898 0.22986 1.17420 0.81430 0.72275 0.73258 0.89611 0.91343 0.91866 0.18745 0.22899 0.22986 1.17420 0.81430 0.72275 0.73258 0.89611 0.91343 0.91866 0.18745 0.22899 0.22986 1.17420 0.81430 0.72275 0.73258 0.89611 0.91342 0.91866 0.18746 0.22898 0.22986 0.51830 0.24984 0.51830 0.24985 0.51208 0.25957 0.50846 0.26861 0.50843 0.26849 0.50845 0.26855 0.51208 0.25957 0.50844 0.26855 0.50842 0.26847 0.50846 0.26863 0.51208 0.25957 0.51208 0.25957 0.50845 0.26855 0.50844 0.26855 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 24 C C C C C C C C C C H H H H H H H H H H H H H H 0.346364 0.346370 0.346365 0.346367 -0.636666 -0.636666 -0.818335 -0.818337 -0.818333 -0.818333 0.231857 0.231853 0.228352 0.222935 0.223086 0.223004 0.228353 0.223017 0.223111 0.222910 0.228352 0.228352 0.223008 0.223014 0.00000 -2.18926118e-06 1.55426309e-06 9.23587592e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0002 0.0002 -55.2578 -57.6080 -64.6750 0.0002 0.0058 -0.0002 3.9225 1.5723 -5.4948 0.0002 0.0058 -0.0002 -0.0031 -0.0014 -0.0183 -0.0011 -0.0002 -0.0059 -0.0011 -0.0006 -0.0082 -0.0089 -1478.8134 -699.9823 -96.6419 -0.0134 -0.2072 -0.0172 0.0103 -0.0801 -0.0041 -378.8648 -250.0108 -152.0416 -0.0062 -0.0642 -0.0038 0 -388.9312415 5.615E-9 3.534E-4 2.9162648,1.1689502,-4.085215,0.0001238,0.0043365,-0.0001646 C01 [X(C10H14)] -0.0000022 0.0000016 0.0000924 @ -0.000041772 -0.000872167 0.000002970 -0.000040496 0.000869527 -0.000003216 0.000050726 -0.000868314 -0.000004876 0.000037463 0.000866913 0.000004481 -0.000006563 0.001200002 -0.000001299 0.000002184 -0.001196051 -0.000000939 0.000622664 -0.000355776 -0.000001834 0.000620949 0.000356075 -0.000006906 -0.000625705 -0.000354041 0.000002087 -0.000623154 0.000354038 0.000007946 0.000001618 -0.000064307 0.000000275 -0.000001295 0.000062919 0.000000363 0.000012592 0.000361727 -0.000007520 -0.000179034 0.000144868 -0.000083531 -0.000193813 0.000145217 0.000087854 -0.000182806 -0.000144588 -0.000083475 0.000012629 -0.000361799 -0.000001831 -0.000189094 -0.000144926 0.000087430 0.000195016 0.000145333 -0.000088518 0.000178532 0.000143402 0.000082337 -0.000012334 0.000361716 0.000010062 -0.000011650 -0.000360910 0.000002665 0.000182672 -0.000144776 0.000082922 0.000190670 -0.000144083 -0.000087447 120.107 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000007269 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23627.inp" -scrdir="/scratch/" chk=000007269-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001200 0.000353 0.009810 0.002805 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.660089e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 504.2599055724 128 296 128 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 120.107 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.425432 0.000000 2.485792 2.865492 0.000000 2.865495 2.485803 1.425438 0.000000 1.416547 2.444546 1.416536 2.444545 0.000000 2.444537 1.416544 2.444539 1.416544 2.784547 0.000000 1.519748 2.564151 3.868221 4.385026 2.547289 3.849766 0.000000 2.564149 1.519746 4.385021 3.868232 3.849771 2.547290 2.992240 0.000000 3.868233 4.385028 1.519753 2.564151 2.547291 3.849766 5.090344 5.904668 0.000000 4.385024 3.868229 2.564162 1.519746 3.849772 2.547286 5.904666 5.090340 2.992244 0.000000 2.168795 3.435472 2.168805 3.435484 1.097771 3.882318 2.732343 4.729412 2.732378 4.729434 0.000000 3.435475 2.168806 3.435470 2.168793 3.882320 1.097773 4.729424 2.732370 4.729412 2.732342 4.980091 0.000000 2.177570 3.479719 4.056759 4.880985 2.640699 4.622100 1.104123 4.084479 5.020943 6.377597 2.358354 5.594555 0.000000 2.186102 2.893283 4.529167 4.909746 3.289291 4.223325 1.107347 2.960750 5.783145 6.402028 3.509255 4.986468 1.785267 0.000000 2.185892 2.895416 4.526973 4.909051 3.286749 4.224393 1.107378 2.965639 5.780118 6.401333 3.505417 4.988384 1.785268 1.777562 0.000000 2.894180 2.186042 4.909517 4.528358 4.223812 3.288316 2.962867 1.107359 6.401736 5.781976 4.987277 3.507778 4.028149 2.521884 3.090248 0.000000 3.479719 2.177569 4.880985 4.056773 4.622109 2.640704 4.084483 1.104122 6.377601 5.020939 5.594550 2.358385 5.168001 4.026729 4.031663 1.785266 0.000000 2.894511 2.185950 4.909269 4.527810 4.223913 3.287732 2.963511 1.107367 6.401632 5.781288 4.987541 3.506958 4.030227 3.084989 2.527349 1.777557 1.785270 0.000000 4.526647 4.908974 2.185873 2.895790 3.286352 4.224606 5.779598 6.401248 1.107385 2.966472 3.504838 4.988730 5.741609 6.325313 6.568171 6.810159 6.785975 7.038772 0.000000 4.529500 4.909805 2.186119 2.892884 3.289681 4.223089 5.783653 6.402095 1.107341 2.959900 3.509900 4.986067 5.747701 6.573617 6.326484 7.039629 6.785795 6.811977 1.777561 0.000000 4.056783 4.880996 2.177575 3.479720 2.640713 4.622105 5.020956 6.377607 1.104122 4.084481 2.358407 5.594549 4.713017 5.747238 5.742105 6.786440 6.994335 6.785369 1.785272 1.785270 0.000000 4.880971 4.056754 3.479722 2.177560 4.622098 2.640687 6.377585 5.020925 4.084482 1.104120 5.594557 2.358341 6.994313 6.785858 6.785901 5.745147 4.712981 5.744149 4.032452 4.025919 5.167998 0.000000 4.909541 4.528362 2.894224 2.186050 4.223839 3.288309 6.401770 5.781979 2.962941 1.107359 4.987326 3.507725 6.786325 7.039601 6.810431 6.571455 5.745162 6.325910 3.091350 2.521116 4.027968 1.785263 0.000000 4.909247 4.527795 2.894486 2.185934 4.223882 3.287727 6.401588 5.781280 2.963441 1.107366 4.987536 3.506953 6.785456 6.811713 7.038810 6.325897 5.744157 6.570351 2.528101 3.083870 4.030403 1.785279 1.777558 0.000000 C10H14 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 0 120.107 AuxInfo=1/0/N:7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:24C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.1326022 1.0219905 0.7031415 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= 3916 NPrTT= 19558 LenC2= 3796 LenP2D= 13388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.50D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -388.691993737389 -388.781274206127 -0.089280468739 -388.930863064325 -0.149588858198 -388.930795540055 0.000067524270 -388.931164052122 -0.000368512067 -388.931180815424 -0.000016763301 -388.931181149498 -0.000000334074 -388.931241277142 -0.000060127644 -388.931241525596 -0.000000248453 -388.931241525114 0.000000000481 -388.931241526188 -0.000000001074 -388.931241526585 -0.000000000397 -388.931241526590 -0.000000000005 -388.931241527 13 3.867510938781e+02 -1.910118922198e+03 6.301766812211e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227934. IVT= 69758 IEndB= 69758 NGot= 2818572288 MDV= 2784417635 LenX= 2784417635 LenY= 2784400810 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35175197. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.49D-15 1.33D-09 XBig12= 2.36D+02 9.43D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.49D-15 1.33D-09 XBig12= 6.67D+01 1.69D+00. 72 vectors produced by pass 2 Test12= 4.49D-15 1.33D-09 XBig12= 1.33D-01 7.73D-02. 72 vectors produced by pass 3 Test12= 4.49D-15 1.33D-09 XBig12= 2.31D-05 8.76D-04. 36 vectors produced by pass 4 Test12= 4.49D-15 1.33D-09 XBig12= 2.87D-09 8.32D-06. 6 vectors produced by pass 5 Test12= 4.49D-15 1.33D-09 XBig12= 1.03D-13 5.68D-08. 1 vectors produced by pass 6 Test12= 4.49D-15 1.33D-09 XBig12= 2.25D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.01D-15 Solved reduced A of dimension 331 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.590 0.000 115.436 0.009 -0.001 62.966 243.453 0.001 214.348 0.008 -0.002 100.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT534.700S 2017-04-14T22:46:30.000+02:00 -9.89974 -9.89972 -9.89947 -9.89945 -9.88715 -9.88713 -9.88499 -9.88499 -9.88498 -9.88497 -0.77212 -0.71301 -0.68615 -0.64967 -0.63358 -0.59538 -0.56830 -0.52645 -0.48290 -0.42606 -0.41478 -0.38326 -0.38113 -0.37075 -0.35385 -0.34768 -0.34660 -0.34490 -0.33941 -0.33833 -0.32840 -0.31165 -0.28169 -0.28001 -0.27955 -0.20393 -0.19008 -0.01887 -0.01878 0.08176 0.09840 0.10210 0.10690 0.11914 0.12466 0.13013 0.14582 0.14590 0.15488 0.16114 0.16159 0.16858 0.17870 0.17892 0.18734 0.19139 0.21836 0.22835 0.24060 0.24167 0.24530 0.26402 0.28363 0.29084 0.29284 0.29310 0.29364 0.32288 0.33433 0.37144 0.37375 0.38377 0.39390 0.39986 0.40477 0.41161 0.43269 0.43382 0.44785 0.44891 0.44938 0.45378 0.48138 0.49395 0.51148 0.53359 0.55526 0.60994 0.63594 0.65103 0.71829 0.73329 0.77814 0.78910 0.86801 0.87016 0.87518 0.92793 0.99001 0.99756 1.02654 1.04238 1.04987 1.06073 1.08111 1.08462 1.10445 1.14880 1.14948 1.16290 1.16836 1.20292 1.21061 1.26083 1.31606 1.36508 1.37710 1.42758 22.31995 22.54220 22.61346 22.63081 22.65127 22.65213 22.66177 22.72055 22.72209 22.83001 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 24 C C C C C C C C C C H H H H H H H H H H H H H H 0.346364 0.346369 0.346366 0.346367 -0.636666 -0.636667 -0.818335 -0.818337 -0.818333 -0.818333 0.231857 0.231853 0.228352 0.222935 0.223086 0.223004 0.228353 0.223017 0.223111 0.222909 0.228352 0.228353 0.223008 0.223013 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.346364 0.346369 0.346366 0.346367 -0.404809 -0.404813 -0.143962 -0.143963 -0.143960 -0.143959 0.00000 -9.99630369e-07 1.76549489e-06 9.18118539e-05 1.42590378e+02 1.65185355e-04 1.15435779e+02 8.70292396e-03 -1.03310435e-03 6.29662621e+01 -10.3821 -0.0004 -0.0004 0.0009 18.4349 29.2090 111.3324 123.5512 131.8397 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 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|A|A|A 111.3324 123.4652 131.8397 140.1705 167.2536 195.2004 268.4907 277.7487 286.9240 296.8281 349.6551 426.0347 455.9297 498.8837 514.2138 594.1460 659.1601 730.9702 732.6957 799.4170 878.4882 890.6059 977.0133 991.2095 1007.1135 1024.2008 1028.3711 1035.6810 1054.6846 1054.9467 1078.0947 1191.6040 1205.8434 1276.3021 1290.4817 1364.9059 1385.9702 1394.0037 1397.5457 1406.8394 1406.9307 1464.5376 1464.6868 1465.2050 1474.1882 1478.2696 1479.4297 1480.0834 1480.4506 1504.7930 1579.2686 1627.9706 2965.0936 2966.3869 2966.7737 2966.9224 3037.9693 3038.2700 3041.7480 3041.9357 3072.8960 3073.2334 3075.5233 3075.7710 3108.2212 3112.1966 2.2088 1.0552 1.1308 1.5440 1.0356 1.4744 2.7929 2.4737 2.5903 2.5041 3.2210 4.4343 2.6507 4.6898 2.5728 3.2401 3.8205 5.9051 2.7205 2.9897 1.2888 1.3058 1.5744 1.3128 1.4520 1.4148 1.7676 1.4591 1.6062 1.6741 3.0301 4.6274 1.4069 1.2492 7.0967 5.6186 2.1951 1.2342 1.6202 1.1969 1.2627 1.0462 1.0620 1.0473 1.1133 1.0451 1.0462 1.1662 1.2070 2.8116 6.4374 6.4762 1.0369 1.0369 1.0377 1.0377 1.0972 1.0972 1.0971 1.0970 1.0988 1.0988 1.0979 1.0981 1.0904 1.0912 0.0161 0.0095 0.0116 0.0179 0.0171 0.0331 0.1186 0.1124 0.1256 0.1300 0.2320 0.4742 0.3246 0.6877 0.4008 0.6739 0.9780 1.8590 0.8605 1.1257 0.5860 0.6102 0.8854 0.7600 0.8677 0.8744 1.1014 0.9221 1.0527 1.0977 2.0750 3.8712 1.2053 1.1989 6.9632 6.1672 2.4844 1.4131 1.8644 1.3957 1.4726 1.3221 1.3423 1.3248 1.4255 1.3456 1.3491 1.5052 1.5587 3.7510 9.4597 10.1127 5.3711 5.3756 5.3811 5.3819 5.9665 5.9675 5.9807 5.9808 6.1132 6.1145 6.1183 6.1209 6.2069 6.2270 0.0000 0.0000 0.0001 6.6325 0.0000 0.9445 0.0000 0.0000 1.0017 0.4768 0.0000 0.0000 9.4182 0.0000 0.0000 0.0000 1.4417 0.0000 0.0000 0.0583 17.3000 0.0000 0.0132 0.0000 28.1619 0.0001 0.0001 31.2431 0.0002 0.0002 0.0000 3.7687 0.1264 0.0000 0.0000 1.6493 6.1635 0.0000 6.5562 0.0349 26.9555 0.0008 0.0000 0.0000 0.0001 0.0037 58.1262 0.3735 53.5770 31.8209 0.0000 0.0000 143.0877 0.0010 0.0052 31.3445 0.0039 99.8619 0.0001 0.0002 0.0428 76.1771 13.1714 0.0140 52.7234 0.0003 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.15 -0.08 0.29 -0.15 0.08 0.29 -0.15 -0.08 -0.29 0.00 0.00 -0.04 0.15 0.08 -0.29 0.15 0.08 -0.29 -0.15 -0.08 -0.29 0.00 0.00 -0.04 0.00 0.00 0.04 0.15 -0.08 0.29 -0.15 0.08 0.29 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 0.01 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.23 0.15 -0.20 0.19 -0.15 0.20 0.19 -0.15 -0.20 -0.19 0.00 0.00 0.23 0.15 0.20 -0.19 -0.15 -0.20 0.19 0.15 0.20 0.19 0.00 0.00 -0.23 0.00 0.00 0.23 -0.15 0.20 -0.19 0.15 -0.20 -0.19 0.00 0.00 -0.02 0.00 0.00 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