Gaussian 09 GINC-KIMIK2132 CBGUSER 000082076 EM64L-G09RevD.01 13-Jun-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 108.0963 0 1 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,8.3,9.3/rA:21C3C3CCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8060.inp" -scrdir="/scratch/" chk=000082076.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 000082076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 12 12 12 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 2 3 6 4 7 5 10 11 5 12 13 14 15 8 16 17 9 18 19 9 20 21 1.3385 1.4901 1.492 1.49 1.4921 1.532 1.0949 1.094 1.5322 1.094 1.0949 1.095 1.098 1.5075 1.0958 1.0958 1.5074 1.0957 1.0959 1.3441 1.0862 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 1 1 1 5 5 10 2 2 2 5 5 12 3 3 3 4 4 14 1 1 1 8 8 16 2 2 2 9 9 18 6 6 9 7 7 8 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 3 6 6 4 7 7 5 10 11 10 11 11 5 12 13 12 13 13 4 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 20 8 21 21 112.0956 123.984 123.8973 112.1055 123.9647 123.9068 102.503 110.5579 112.3178 111.3473 110.9034 109.1146 102.4942 112.3157 110.5628 110.9054 111.3399 109.1248 106.7827 111.9799 109.5644 111.9737 109.5559 106.9776 112.567 109.4649 109.4309 108.7045 108.7305 107.8263 112.5756 109.4251 109.4524 108.7406 108.7079 107.8221 123.453 117.3732 119.1738 123.4552 117.3737 119.1711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 3 6 6 2 2 2 6 6 6 2 2 2 3 3 3 1 1 1 7 7 7 1 1 1 4 4 4 1 1 1 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 16 16 17 17 2 2 18 18 19 19 6 6 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 4 7 4 7 5 10 11 5 10 11 8 16 17 8 16 17 5 12 13 5 12 13 9 18 19 9 18 19 4 14 15 4 14 15 4 14 15 3 14 15 3 14 15 3 14 15 9 20 9 20 9 20 8 21 8 21 8 21 7 21 7 21 -0.0045 -178.3183 178.3048 -0.009 -12.1943 106.5818 -131.2776 169.4946 -71.7293 50.4114 0.1682 -120.8433 121.1889 178.2809 57.2694 -60.6984 12.1987 131.2781 -106.5661 -169.4863 -50.4069 71.7488 -0.1521 -121.1873 120.8607 -178.2696 60.6951 -57.2569 19.1611 142.062 -99.4081 -99.0583 23.8427 142.3726 139.2316 -97.8675 20.6625 -19.1625 -142.0673 99.4122 -139.2265 97.8688 -20.6518 99.0541 -23.8507 -142.3712 -0.1673 179.8607 121.2781 -58.6939 -121.5876 58.4403 0.151 -179.8622 121.5768 -58.4365 -121.2865 58.7002 0.009 -179.9775 179.9806 -0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3023 LenP2D= 11188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 8.31D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00397 0.00761 0.01095 0.01138 0.01152 0.01431 0.01556 0.01795 0.03005 0.03393 0.04035 0.04650 0.04935 0.05224 0.05913 0.06014 0.06228 0.06824 0.07109 0.07419 0.08285 0.08300 0.09354 0.10035 0.10037 0.10740 0.10989 0.11465 0.16000 0.16010 0.21951 0.21979 0.23064 0.23696 0.24608 0.28277 0.28369 0.30546 0.30600 0.31841 0.32272 0.32729 0.33304 0.33793 0.34004 0.34148 0.34155 0.34161 0.34229 0.34256 0.34289 0.34355 0.34407 0.35244 0.35264 0.50889 0.59561 RFO step: Lambda=-2.62875470D-07. 1 2 3 0.00189929 0.00000293 0.00000000 0.00000254 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.57114 2.87849 2.85387 2.87848 2.85388 2.95568 2.09933 2.09393 2.95569 2.09393 2.09933 2.08671 2.08867 2.87251 2.10397 2.10366 2.87250 2.10367 2.10397 2.56723 2.07697 2.07697 1.95104 2.16577 2.16555 1.95105 2.16576 2.16556 1.80490 1.93038 1.96751 1.94973 1.95807 1.85564 1.80489 1.96752 1.93038 1.95806 1.94972 1.85564 1.84266 1.96335 1.90857 1.96334 1.90856 1.87683 1.95520 1.92499 1.92542 1.91524 1.91544 1.82306 1.95520 1.92541 1.92499 1.91544 1.91524 1.82306 2.16220 2.03800 2.08299 2.16221 2.03800 2.08298 -0.00001 -3.09961 3.09959 -0.00001 -0.21472 1.87500 -2.33335 2.96886 -1.22461 0.85023 0.00538 -2.13342 2.14475 3.09989 0.96109 -1.04392 0.21473 2.33336 -1.87497 -2.96885 -0.85022 1.22463 -0.00536 -2.14473 2.13345 -3.09987 1.04394 -0.96107 0.33330 2.48077 -1.71834 -1.74309 0.40437 2.48845 2.45829 -1.67743 0.40665 -0.33330 -2.48078 1.71834 -2.45830 1.67740 -0.40666 1.74309 -0.40439 -2.48845 -0.00536 3.13588 2.13897 -1.00298 -2.15039 0.99084 0.00535 -3.13588 2.15037 -0.99086 -2.13899 1.00296 0.00000 3.14123 -3.14122 0.00000 0.00018 -0.00006 -0.00004 -0.00006 -0.00004 -0.00004 0.00001 -0.00003 -0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00012 -0.00003 -0.00003 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 0.00001 0.00002 0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00024 -0.00033 -0.00023 -0.00033 -0.00018 0.00005 -0.00005 -0.00019 -0.00004 0.00005 -0.00018 -0.00025 -0.00036 0.00010 0.00008 -0.00036 0.00008 0.00010 0.00021 -0.00010 -0.00010 -0.00018 -0.00013 0.00030 -0.00018 -0.00013 0.00029 0.00016 -0.00022 0.00022 0.00010 0.00015 -0.00039 0.00016 0.00021 -0.00021 0.00015 0.00010 -0.00040 -0.00041 0.00024 -0.00014 0.00024 -0.00014 0.00018 0.00027 -0.00016 0.00014 0.00015 0.00005 -0.00052 0.00027 0.00015 -0.00016 0.00005 0.00015 -0.00051 -0.00014 0.00011 0.00003 -0.00015 0.00011 0.00003 0.00000 0.00030 -0.00030 0.00001 -0.00069 -0.00059 -0.00109 -0.00038 -0.00028 -0.00078 -0.00013 -0.00040 0.00023 -0.00047 -0.00075 -0.00011 0.00070 0.00110 0.00059 0.00038 0.00078 0.00027 0.00012 -0.00024 0.00039 0.00047 0.00011 0.00074 0.00103 0.00121 0.00149 0.00115 0.00132 0.00160 0.00148 0.00165 0.00193 -0.00104 -0.00121 -0.00149 -0.00147 -0.00165 -0.00193 -0.00114 -0.00131 -0.00160 0.00012 0.00009 0.00021 0.00018 -0.00029 -0.00032 -0.00013 -0.00009 0.00029 0.00033 -0.00021 -0.00017 0.00000 -0.00004 0.00004 0.00000 0.00029 -0.00002 0.00003 -0.00003 0.00003 -0.00021 0.00010 0.00003 -0.00020 0.00003 0.00010 0.00008 0.00024 0.00004 0.00007 0.00002 0.00004 0.00002 0.00007 -0.00002 0.00000 0.00000 -0.00010 -0.00007 0.00015 -0.00011 -0.00006 0.00015 -0.00049 0.00000 0.00042 -0.00021 0.00009 0.00019 -0.00049 0.00041 -0.00001 0.00010 -0.00020 0.00019 0.00002 0.00019 -0.00021 0.00020 -0.00019 -0.00003 0.00007 0.00006 -0.00002 -0.00006 -0.00009 0.00003 0.00007 -0.00002 0.00007 -0.00009 -0.00005 0.00003 0.00000 0.00015 -0.00015 0.00000 0.00015 -0.00015 0.00001 0.00057 -0.00056 0.00000 -0.00174 -0.00227 -0.00176 -0.00117 -0.00170 -0.00119 -0.00018 -0.00020 -0.00026 -0.00082 -0.00084 -0.00090 0.00173 0.00176 0.00226 0.00116 0.00119 0.00169 0.00017 0.00025 0.00020 0.00081 0.00089 0.00083 0.00278 0.00315 0.00309 0.00318 0.00354 0.00349 0.00302 0.00339 0.00333 -0.00278 -0.00314 -0.00310 -0.00301 -0.00338 -0.00334 -0.00318 -0.00354 -0.00351 0.00018 0.00007 0.00027 0.00016 0.00022 0.00012 -0.00017 -0.00007 -0.00021 -0.00011 -0.00026 -0.00016 -0.00001 -0.00011 0.00010 0.00000 0.00039 -0.00026 -0.00030 -0.00025 -0.00031 -0.00039 0.00015 -0.00002 -0.00040 -0.00002 0.00015 -0.00011 -0.00001 -0.00032 0.00017 0.00010 -0.00032 0.00010 0.00017 0.00020 -0.00010 -0.00010 -0.00028 -0.00020 0.00045 -0.00029 -0.00019 0.00044 -0.00033 -0.00022 0.00064 -0.00011 0.00024 -0.00020 -0.00033 0.00062 -0.00023 0.00025 -0.00010 -0.00021 -0.00039 0.00043 -0.00034 0.00044 -0.00033 0.00015 0.00034 -0.00010 0.00012 0.00010 -0.00003 -0.00049 0.00034 0.00013 -0.00010 -0.00004 0.00010 -0.00049 -0.00014 0.00026 -0.00012 -0.00015 0.00027 -0.00012 0.00000 0.00087 -0.00086 0.00001 -0.00244 -0.00286 -0.00285 -0.00156 -0.00198 -0.00197 -0.00031 -0.00060 -0.00002 -0.00129 -0.00159 -0.00101 0.00243 0.00285 0.00284 0.00155 0.00197 0.00196 0.00029 0.00001 0.00058 0.00129 0.00100 0.00157 0.00381 0.00436 0.00458 0.00432 0.00486 0.00509 0.00450 0.00504 0.00527 -0.00381 -0.00434 -0.00459 -0.00449 -0.00502 -0.00527 -0.00432 -0.00485 -0.00510 0.00030 0.00016 0.00049 0.00035 -0.00006 -0.00020 -0.00030 -0.00016 0.00008 0.00022 -0.00047 -0.00033 0.00000 -0.00015 0.00014 0.00000 2.57153 2.87823 2.85357 2.87823 2.85357 2.95529 2.09948 2.09391 2.95529 2.09391 2.09948 2.08660 2.08866 2.87218 2.10414 2.10376 2.87218 2.10376 2.10414 2.56742 2.07687 2.07687 1.95076 2.16557 2.16600 1.95076 2.16557 2.16600 1.80456 1.93016 1.96814 1.94962 1.95830 1.85543 1.80457 1.96815 1.93015 1.95831 1.94962 1.85543 1.84226 1.96378 1.90823 1.96378 1.90823 1.87698 1.95554 1.92489 1.92554 1.91534 1.91541 1.82257 1.95554 1.92554 1.92489 1.91541 1.91534 1.82258 2.16206 2.03826 2.08287 2.16206 2.03826 2.08287 0.00000 -3.09874 3.09873 0.00000 -0.21715 1.87214 -2.33621 2.96731 -1.22659 0.84826 0.00507 -2.13403 2.14473 3.09859 0.95950 -1.04494 0.21716 2.33622 -1.87213 -2.96731 -0.84825 1.22659 -0.00507 -2.14472 2.13403 -3.09859 1.04494 -0.95949 0.33711 2.48512 -1.71376 -1.73877 0.40924 2.49354 2.46279 -1.67239 0.41192 -0.33711 -2.48512 1.71375 -2.46279 1.67238 -0.41193 1.73876 -0.40924 -2.49356 -0.00506 3.13604 2.13946 -1.00263 -2.15046 0.99064 0.00505 -3.13604 2.15045 -0.99064 -2.13946 1.00263 0.00000 3.14108 -3.14108 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000029 0.009131 0.001900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.858682e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 2 3 6 4 7 5 10 11 5 12 13 14 15 8 16 17 9 18 19 9 20 21 1.3606 1.5232 1.5102 1.5232 1.5102 1.5641 1.1109 1.1081 1.5641 1.1081 1.1109 1.1042 1.1053 1.5201 1.1134 1.1132 1.5201 1.1132 1.1134 1.3585 1.0991 1.0991 -DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 4 1 1 1 5 5 10 2 2 2 5 5 12 3 3 3 4 4 14 1 1 1 8 8 16 2 2 2 9 9 18 6 6 9 7 7 8 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 3 6 6 4 7 7 5 10 11 10 11 11 5 12 13 12 13 13 4 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 20 8 21 21 111.7866 124.0895 124.077 111.7868 124.0889 124.0774 103.413 110.6025 112.7299 111.7116 112.1889 106.3201 103.4128 112.7308 110.6027 112.1884 111.711 106.3202 105.5765 112.4917 109.353 112.4909 109.3525 107.5346 112.0248 110.2935 110.3184 109.7351 109.7469 104.4538 112.025 110.3181 110.2938 109.7468 109.7353 104.4537 123.885 116.7687 119.3464 123.8853 116.7685 119.3462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3 3 6 6 2 2 2 6 6 6 2 2 2 3 3 3 1 1 1 7 7 7 1 1 1 4 4 4 1 1 1 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 1 1 16 16 17 17 2 2 18 18 19 19 6 6 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 7 4 7 5 10 11 5 10 11 8 16 17 8 16 17 5 12 13 5 12 13 9 18 19 9 18 19 4 14 15 4 14 15 4 14 15 3 14 15 3 14 15 3 14 15 9 20 9 20 9 20 8 21 8 21 8 21 7 21 7 -0.0004 -177.5945 177.5935 -0.0006 -12.3024 107.4294 -133.6914 170.1033 -70.1648 48.7144 0.308 -122.2362 122.8852 177.6104 55.0662 -59.8124 12.303 133.6918 -107.4281 -170.1026 -48.7138 70.1663 -0.3071 -122.884 122.2376 -177.6097 59.8135 -55.065 19.0966 142.1374 -98.4537 -99.8719 23.1689 142.5778 140.8496 -96.1096 23.2993 -19.0968 -142.1381 98.4538 -140.8505 96.1082 -23.2998 99.8715 -23.1698 -142.5779 -0.3071 179.6724 122.554 -57.4665 -123.2084 56.7712 0.3066 -179.6729 123.2074 -56.7721 -122.555 57.4655 0.0002 179.9792 -179.9788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 108.0963 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,8.3,9.3/rA:21C3C3CCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.338500 0.000000 1.490077 2.347842 0.000000 2.347904 1.489989 2.459700 0.000000 2.357035 2.357025 1.531960 1.532218 0.000000 1.492038 2.500072 2.631796 3.784305 3.802107 0.000000 2.499900 1.492096 3.784232 2.631885 3.802228 3.006100 0.000000 2.494993 2.832814 3.915171 4.316846 4.794900 1.507475 2.512512 0.000000 2.832631 2.495092 4.316755 3.915202 4.794914 2.512564 1.507387 1.344100 0.000000 2.136535 2.994930 1.094850 3.048543 2.183282 3.019039 4.359859 4.331488 4.815090 0.000000 2.157596 3.165695 1.093994 3.325529 2.177076 2.907776 4.528555 4.304854 4.890876 1.783242 0.000000 3.165723 2.157492 3.325483 1.093994 2.177331 4.528663 2.907838 4.890972 4.304901 4.046637 4.009500 0.000000 2.994951 2.136543 3.048459 1.094883 2.183442 4.359859 3.019370 4.815221 4.331634 3.290900 4.046586 1.783382 0.000000 3.256453 3.256418 2.191226 2.191379 1.094951 4.667735 4.667880 5.713868 5.713880 2.377788 2.792534 2.792710 2.377846 0.000000 2.935459 2.935394 2.163088 2.163206 1.097967 4.271843 4.271839 5.245775 5.245762 3.010472 2.319505 2.319616 3.010538 1.762538 0.000000 2.125195 3.203553 2.905464 4.358992 4.252123 1.095754 3.755704 2.128989 3.209737 2.888417 3.212062 5.246848 4.740300 4.937459 4.873733 0.000000 2.124788 3.205037 2.927413 4.376054 4.145336 1.095787 3.758981 2.129346 3.211732 3.459801 2.785482 5.000502 5.111366 5.056099 4.371365 1.771039 0.000000 3.204791 2.124722 4.375845 2.927419 4.145370 3.758977 1.095729 3.211698 2.129357 5.111237 5.000257 2.785490 3.460095 5.056150 4.371251 4.647554 4.301000 0.000000 3.203460 2.125173 4.358973 2.905382 4.252225 3.755805 1.095869 3.209856 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0.00075 -0.00113 0.00020 0.00031 0.01237 -0.01561 -0.03692 -0.00674 -0.02369 0.00412 0.01338 0.03069 -0.03529 0.07960 -0.00418 0.01441 0.05242 -0.07420 0.00330 -0.01758 -0.03432 -0.05808 0.03490 0.03056 0.01174 -0.09707 -0.01280 -0.00787 -0.02615 0.10712 0.00567 -0.07467 0.05907 -0.03594 -0.02388 -0.07278 0.03973 -0.00051 0.01481 0.06298 0.06394 0.03061 -0.00606 -0.05351 0.05283 -0.03108 -0.03139 -0.11823 -0.03352 -0.17735 0.05177 0.04958 -0.07468 0.02355 -0.05641 -0.12691 -0.05614 -0.18877 -0.09727 -0.05405 0.05417 0.26344 0.24027 0.14385 -0.85339 0.02300 0.04796 -0.08834 0.08828 -0.91181 -0.15525 0.44263 0.08340 -0.66435 0.02295 0.01438 0.00181 -0.01094 -0.00704 0.00492 -0.00222 -0.00580 -0.00472 -0.00164 0.00107 0.00242 -0.00006 0.00042 -0.00052 0.00046 0.00138 -0.00088 -0.00564 0.00008 0.00223 0.00033 0.00580 -0.01149 0.00574 0.03312 -0.04835 -0.00697 0.03900 0.08462 0.04332 0.00170 0.09687 -0.00513 0.08700 0.01133 0.06392 0.06045 -0.00561 0.14146 0.00216 -0.00285 0.00560 0.00580 0.19105 -0.11747 0.07841 -0.05127 -0.40644 0.06560 0.11018 0.41791 -0.09182 1.36566 -0.32787 0.00136 0.31679 -0.18790 -0.50686 -0.25376 -0.27345 -0.20334 0.55462 -0.08013 0.01331 -1.40557 -0.09664 -0.13044 0.03894 0.53683 1.02461 -0.47488 1.30286 -0.03022 -0.70726 -0.62187 0.30798 0.12181 0.40816 1.54161 0.57177 1.04450 -0.09421 -1.56572 0.39498 -1.11535 0.46940 -1.01766 -2.27397 -0.91365 0.63515 1.26079 -1.37820 -0.86719 0.32607 0.49216 0.88840 0.57426 -0.16282 -0.57415 0.38964 -0.51207 -0.34671 -0.48353 2.69834 0.06670 -0.20324 0.68200 -0.20832 2.96487 0.30569 -1.02378 -0.75142 2.17807 -0.07942 -0.09470 -0.04091 0.07396 0.03461 -0.02403 0.06307 0.03834 -0.02349 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 H 1S 2S 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 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 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 H 1S|2S|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 1.17435 0.81387 0.74916 0.38637 0.88994 0.92510 0.78561 -0.06419 -0.07248 0.19859 1.17435 0.81387 0.74916 0.38636 0.88996 0.92511 0.78560 -0.06423 -0.07242 0.19861 1.17421 0.81418 0.72643 0.61790 0.87311 0.90585 0.92500 0.09165 0.16368 0.25783 1.17421 0.81418 0.72642 0.61798 0.87308 0.90581 0.92499 0.09165 0.16371 0.25783 1.17427 0.81423 0.72615 0.60034 0.90405 0.84410 0.92492 0.17076 0.06361 0.24266 1.17417 0.81418 0.72673 0.64749 0.88012 0.91453 0.92687 0.07022 0.18737 0.19483 1.17417 0.81418 0.72673 0.64750 0.88013 0.91453 0.92685 0.07019 0.18739 0.19481 1.17443 0.81416 0.75247 0.49036 0.90547 0.92896 0.76093 0.09744 0.02779 0.25957 1.17443 0.81416 0.75247 0.49035 0.90546 0.92896 0.76094 0.09740 0.02779 0.25955 0.51826 0.25769 0.51912 0.26055 0.51912 0.26055 0.51824 0.25771 0.52037 0.26192 0.51938 0.25409 0.51498 0.26767 0.51472 0.26665 0.51474 0.26660 0.51494 0.26778 0.52155 0.26407 0.52152 0.26416 -0.2276 -0.0001 -0.0484 0.2327 -53.2998 -51.5158 -55.4653 -0.0007 0.1298 0.0007 0.1271 1.9112 -2.0383 -0.0007 0.1298 0.0007 13.5315 -0.0001 -0.4960 6.9191 -0.0007 -0.2574 -3.3836 0.0007 0.8178 0.0008 -1007.1114 -495.1139 -93.8243 0.0014 5.2055 -0.0029 0.0007 -0.3798 -0.0013 -247.6196 -193.2338 -88.8801 0.0011 -1.3226 -0.0007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,8.3,9.3/rA:21C3C3CCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.360588 0.000000 1.523231 2.389528 0.000000 2.389529 1.523228 2.491288 0.000000 2.423198 2.423197 1.564079 1.564085 0.000000 1.510205 2.536781 2.679328 3.845245 3.885107 0.000000 2.536775 1.510206 3.845243 2.679331 3.885108 3.053477 0.000000 2.512580 2.856829 3.966963 4.372788 4.879693 1.520064 2.541417 0.000000 2.856820 2.512583 4.372783 3.966963 4.879691 2.541415 1.520063 1.358517 0.000000 2.178366 3.052332 1.110920 3.099135 2.228465 3.063116 4.431944 4.382997 4.875977 0.000000 2.202804 3.233918 1.108060 3.390045 2.232305 2.957780 4.618372 4.369882 4.969225 1.775880 0.000000 3.233928 2.202812 3.390044 1.108059 2.232303 4.618390 2.957795 4.969248 4.369900 4.122768 4.120199 0.000000 3.052325 2.178365 3.099126 1.110919 2.228463 4.431936 3.063132 4.875979 4.383002 3.359896 4.122762 1.775881 0.000000 3.331374 3.331370 2.233180 2.233175 1.104237 4.757463 4.757463 5.804639 5.804636 2.432665 2.846103 2.846082 2.432650 0.000000 2.992061 2.992055 2.194024 2.194022 1.105276 4.349443 4.349435 5.326213 5.326208 3.056807 2.385742 2.385731 3.056801 1.782244 0.000000 2.164869 3.268860 2.955500 4.440602 4.342652 1.113374 3.834353 2.166368 3.268454 2.929810 3.239981 5.353815 4.837085 5.034488 4.956560 0.000000 2.165062 3.272454 2.986774 4.466134 4.248199 1.113211 3.840931 2.166397 3.271933 3.505132 2.844150 5.130672 5.211106 5.162278 4.472768 1.759988 0.000000 3.272441 2.165060 4.466122 2.986781 4.248197 3.840924 1.113213 3.271930 2.166396 5.211107 5.130640 2.844174 3.505163 5.162275 4.472749 4.754984 4.425605 0.000000 3.268864 2.164872 4.440615 2.955502 4.342662 3.834362 1.113372 3.268462 2.166368 4.837116 5.353814 3.239982 2.929832 5.034496 4.956555 4.408973 4.754996 1.759987 0.000000 3.512012 3.955806 4.884400 5.470439 5.915877 2.241316 3.530042 1.099085 2.125343 5.222006 5.162267 6.056837 5.954281 6.830762 6.333320 2.583051 2.579093 4.175122 4.172720 0.000000 3.955798 3.512014 5.470434 4.884400 5.915875 3.530039 2.241313 2.125341 1.099085 5.954280 6.056813 5.162286 5.222013 6.830759 6.333314 4.172712 4.175126 2.579094 2.583043 2.435811 0.000000 3.1390060 1.3968684 1.0001270 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= 113 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3022 LenP2D= 11119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 9.31D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -349.417948898528 -349.486653500852 -0.068704602325 -349.626214584964 -0.139561084112 -349.626730917706 -0.000516332742 -349.627527446756 -0.000796529050 -349.627532847615 -0.000005400859 -349.627606129527 -0.000073281912 -349.627606358764 -0.000000229238 -349.627606319610 0.000000039155 -349.627606399426 -0.000000079816 -349.627606405941 -0.000000006515 -349.627606406009 -0.000000000069 -349.627606406036 -0.000000000027 -349.627606406032 0.000000000004 -349.627606406 14 3.483263209598e+02 -1.685382642377e+03 5.504218068583e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22530491. IVT= 59176 IEndB= 59176 NGot= 4160749568 MDV= 4139203103 LenX= 4139203103 LenY= 4139189666 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.95351943e-02 -5.73168268e-05 -1.90340805e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011619037 -0.011263179 0.000970237 0.011759729 0.011223302 0.000975351 -0.003785876 -0.003686807 0.001787718 -0.003879407 0.003595239 0.001796422 -0.019773780 0.000103534 0.002540357 0.003839188 0.004479029 -0.000207698 0.003750460 -0.004407237 -0.000325865 -0.000759832 -0.005139845 -0.000059941 -0.000682336 0.005144389 -0.000031957 -0.002300685 -0.007402564 -0.006940065 -0.001670135 -0.009513861 0.002016395 -0.001685572 0.009512686 0.002007978 -0.002293027 0.007402241 -0.006914419 -0.006479054 0.000000370 -0.002442268 -0.001377670 -0.000001449 0.004627743 0.000097819 -0.010409792 -0.005338316 -0.000181856 -0.010305328 0.005206700 -0.000167766 0.010323832 0.005240598 0.000111787 0.010373234 -0.005280004 0.006956458 -0.005186697 0.000187107 0.006902520 0.005158902 0.000183927 0.019773780 0.006018066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -349.634400556631 -349.634411653326 -0.000011096695 -349.634411519310 0.000000134016 -349.634411827450 -0.000000308141 -349.634411828324 -0.000000000874 -349.634411828446 -0.000000000121 -349.634411828486 -0.000000000040 -349.634411828492 -0.000000000006 -349.634411828 8 3.476788532372e+02 -1.671359689747e+03 5.437999899005e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22529161. IVT= 59176 IEndB= 59176 NGot= 4160749568 MDV= 4139203103 LenX= 4139203103 LenY= 4139189666 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= 6555 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 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 -9.895766 -9.895757 -9.893143 -9.892633 -9.887175 -9.886962 -9.886954 -9.886820 -9.886658 -0.769024 -0.716199 -0.673780 -0.633195 -0.611713 -0.561650 -0.509452 -0.487228 -0.433537 -0.412936 -0.397687 -0.386446 -0.374651 -0.364210 -0.354372 -0.335375 -0.329713 -0.292854 -0.291675 -0.288541 -0.281798 -0.266469 -0.208617 -0.180212 -0.009434 0.011164 0.087862 0.098853 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1.167893 1.352870 1.427086 1.073190 1.005228 1.111528 1.025712 1.122169 1.118747 1.072309 1.227893 1.034329 1.315563 0.952343 1.357402 1.451006 1.200356 1.428301 0.973675 1.397102 1.078780 1.235878 1.359418 1.247539 1.242280 1.530883 1.429396 1.323849 1.855623 1.686387 1.387200 1.965100 2.132757 1.739567 1.325043 1.500263 1.687105 1.566259 2.313581 2.520646 1.678892 1.822080 1.560208 1.696482 2.463551 2.980563 2.337654 1.631288 2.128551 2.289233 2.856952 1.923280 2.482167 3.035342 2.960021 2.934011 3.102022 3.028985 3.078714 3.084490 2.586174 2.544257 2.532671 2.626142 2.528409 2.601304 3.228564 2.738658 2.630870 2.636981 2.724910 2.797600 2.848226 57.410739 57.399515 57.412330 57.414250 57.405153 57.386554 57.370312 57.393779 57.396651 3.476788532372D+02 PT339S 2017-06-13T01:29:15.000+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 C C C C C C C C C H H H H H H H H H H H H 0.213668 0.213628 -0.549830 -0.549858 -0.465102 -0.536528 -0.536494 -0.211584 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0.0001 5.9082 0.0006 -0.0032 0.0843 -0.0024 -254.6828 -200.0839 -92.5144 -0.0007 -0.8111 0.0005 0 -349.6344118 8.475E-9 7.739E-5 0.2182617,1.8407688,-2.0590305,-0.000037,0.1173122,0.0000668 C01 [X(C9H12)] -0.084183 0.0000011 -0.0300398 @ -0.000040171 -0.000305974 -0.000014379 -0.000036232 0.000305706 -0.000014287 0.000027439 0.000027938 0.000096303 0.000024401 -0.000030352 0.000096341 0.000066245 0.000002192 -0.000123099 -0.000003005 0.000119227 0.000020657 -0.000004149 -0.000118431 0.000021900 0.000011038 -0.000217323 -0.000002956 0.000012395 0.000217359 -0.000002980 0.000011136 0.000040799 -0.000027053 -0.000026655 0.000006533 -0.000041749 -0.000025606 -0.000006088 -0.000041535 0.000011749 -0.000040317 -0.000027029 -0.000033349 -0.000000709 0.000075406 0.000027858 -0.000000472 0.000012138 -0.000005899 -0.000002678 -0.000011175 0.000010878 0.000015451 0.000001657 0.000011107 -0.000015778 0.000000969 -0.000005957 0.000002863 -0.000011852 -0.000016550 0.000035310 -0.000003757 -0.000016671 -0.000035255 -0.000003519 108.0963 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,8.3,9.3/rA:21C3C3CCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000082076 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,8.3,9.3/rA:21C3C3CCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20947.inp" -scrdir="/scratch/" chk=000082076-Freq.chk nprocshared=8 mem=31GB #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 000082076 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000305 0.000077 0.035524 0.010319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.453516e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 430.2464023155 114 264 114 33 33 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 21 21 21 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 0 108.0963 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,8.3,9.3/rA:21C3C3CCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.360588 0.000000 1.523231 2.389528 0.000000 2.389529 1.523228 2.491289 0.000000 2.423198 2.423197 1.564079 1.564085 0.000000 1.510205 2.536782 2.679329 3.845245 3.885107 0.000000 2.536776 1.510207 3.845244 2.679331 3.885109 3.053478 0.000000 2.512581 2.856829 3.966964 4.372789 4.879693 1.520064 2.541418 0.000000 2.856821 2.512583 4.372784 3.966964 4.879691 2.541415 1.520064 1.358517 0.000000 2.178365 3.052332 1.110919 3.099136 2.228464 3.063116 4.431945 4.382997 4.875977 0.000000 2.202804 3.233918 1.108060 3.390045 2.232304 2.957780 4.618373 4.369882 4.969225 1.775880 0.000000 3.233928 2.202812 3.390044 1.108059 2.232304 4.618390 2.957796 4.969248 4.369901 4.122768 4.120199 0.000000 3.052325 2.178364 3.099126 1.110919 2.228463 4.431935 3.063132 4.875979 4.383002 3.359895 4.122761 1.775882 0.000000 3.331374 3.331370 2.233180 2.233176 1.104237 4.757464 4.757464 5.804639 5.804637 2.432665 2.846102 2.846083 2.432650 0.000000 2.992061 2.992055 2.194024 2.194023 1.105276 4.349443 4.349436 5.326213 5.326209 3.056806 2.385741 2.385732 3.056801 1.782243 0.000000 2.164868 3.268859 2.955500 4.440603 4.342652 1.113373 3.834353 2.166368 3.268453 2.929811 3.239981 5.353814 4.837085 5.034488 4.956560 0.000000 2.165062 3.272455 2.986775 4.466134 4.248199 1.113212 3.840932 2.166397 3.271933 3.505133 2.844150 5.130672 5.211105 5.162279 4.472768 1.759988 0.000000 3.272441 2.165060 4.466123 2.986781 4.248197 3.840924 1.113213 3.271929 2.166396 5.211107 5.130640 2.844174 3.505162 5.162275 4.472750 4.754983 4.425605 0.000000 3.268865 2.164873 4.440616 2.955502 4.342662 3.834362 1.113372 3.268461 2.166368 4.837116 5.353813 3.239983 2.929832 5.034497 4.956555 4.408972 4.754996 1.759988 0.000000 3.512013 3.955807 4.884401 5.470440 5.915877 2.241316 3.530042 1.099085 2.125343 5.222007 5.162268 6.056837 5.954281 6.830763 6.333320 2.583050 2.579093 4.175123 4.172720 0.000000 3.955799 3.512014 5.470435 4.884401 5.915876 3.530040 2.241313 2.125342 1.099086 5.954281 6.056814 5.162286 5.222013 6.830760 6.333315 4.172712 4.175127 2.579094 2.583043 2.435812 0.000000 C9H12 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 0 108.0963 AuxInfo=1/0/N:8,9,5,6,7,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)/CRV:1.3,2.3,8.3,9.3/rA:21C3C3CCCCCC3C3HHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7s8;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 3.1390053 1.3968681 1.0001268 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= 3081 NPrTT= 15450 LenC2= 3022 LenP2D= 11119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 9.31D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -349.445543988063 -349.506200083965 -0.060656095902 -349.633243250663 -0.127043166699 -349.633610071083 -0.000366820419 -349.634371380139 -0.000761309056 -349.634377035431 -0.000005655292 -349.634411261736 -0.000034226305 -349.634411467392 -0.000000205656 -349.634411486443 -0.000000019051 -349.634411506555 -0.000000020112 -349.634411506804 -0.000000000250 -349.634411506993 -0.000000000189 -349.634411507010 -0.000000000017 -349.634411507004 0.000000000006 -349.634411507 14 3.476788544862e+02 -1.671359630665e+03 5.437999623559e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22529353. IVT= 59368 IEndB= 59368 NGot= 4160749568 MDV= 4139202911 LenX= 4139202911 LenY= 4139189474 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 4160749240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22529829. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.05D-15 1.52D-09 XBig12= 2.07D+02 9.78D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.05D-15 1.52D-09 XBig12= 7.33D+01 2.08D+00. 63 vectors produced by pass 2 Test12= 4.05D-15 1.52D-09 XBig12= 1.68D-01 6.62D-02. 63 vectors produced by pass 3 Test12= 4.05D-15 1.52D-09 XBig12= 3.31D-05 6.72D-04. 30 vectors produced by pass 4 Test12= 4.05D-15 1.52D-09 XBig12= 2.31D-09 7.41D-06. 3 vectors produced by pass 5 Test12= 4.05D-15 1.52D-09 XBig12= 5.31D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 285 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.492 0.000 108.256 0.561 0.000 59.260 130.470 0.000 225.632 1.492 0.000 99.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT398.300S 2017-06-13T01:30:23.000+02:00 -9.89577 -9.89576 -9.89314 -9.89263 -9.88717 -9.88696 -9.88695 -9.88682 -9.88666 -0.76902 -0.71620 -0.67378 -0.63319 -0.61171 -0.56165 -0.50945 -0.48723 -0.43354 -0.41294 -0.39769 -0.38645 -0.37465 -0.36421 -0.35437 -0.33538 -0.32971 -0.29285 -0.29167 -0.28854 -0.28180 -0.26647 -0.20862 -0.18021 -0.00943 0.01116 0.08786 0.09885 0.10671 0.12261 0.12370 0.13883 0.14048 0.14964 0.16384 0.16590 0.17760 0.19398 0.20167 0.20717 0.20942 0.21578 0.23394 0.24280 0.25205 0.25552 0.27573 0.28965 0.30235 0.30598 0.31003 0.33357 0.34173 0.35273 0.36286 0.37590 0.39381 0.39430 0.41303 0.41505 0.43753 0.45378 0.46023 0.49221 0.49516 0.52277 0.53176 0.54946 0.55928 0.59984 0.59993 0.64861 0.65048 0.71116 0.73767 0.81220 0.90138 0.90930 0.92550 0.95755 0.96748 0.97897 1.02491 1.05228 1.07873 1.08601 1.10749 1.13122 1.13595 1.18592 1.21457 1.25408 1.28931 1.29941 1.46587 1.51571 22.36378 22.49786 22.58475 22.61939 22.65178 22.66744 22.69980 22.72068 22.79573 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 C C C C C C C C C H H H H H H H H H H H H 0.217940 0.217942 -0.537578 -0.537583 -0.450456 -0.540817 -0.540819 -0.199384 -0.199381 0.215725 0.214303 0.214304 0.215725 0.212888 0.221853 0.214364 0.216068 0.216068 0.214364 0.207238 0.207237 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.217940 0.217942 -0.107550 -0.107554 -0.015715 -0.110385 -0.110387 0.007854 0.007856 0.00000 8.41271996e-02 -6.95384699e-08 3.02001153e-02 9.54915212e+01 5.77816028e-05 1.08256494e+02 5.61220179e-01 -2.51645665e-05 5.92603893e+01 -19.8455 -0.0009 -0.0007 -0.0005 9.2497 13.9014 90.6206 127.2955 175.1972 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 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 90.6188 127.2835 175.1820 256.0402 334.1969 392.0626 455.5248 473.9898 552.6859 612.2653 668.5927 709.7186 807.4074 827.2567 882.0436 899.6950 913.8944 925.0176 953.3779 960.7469 984.9525 1022.9467 1042.5534 1080.5123 1121.2411 1151.9360 1164.5733 1170.4959 1180.3157 1183.1652 1208.4060 1224.4303 1281.4061 1292.3180 1305.9472 1348.1498 1374.5114 1384.9622 1449.5957 1454.0963 1460.7843 1466.9015 1480.7421 1672.1476 1719.8405 2923.5795 2924.0731 2947.1651 2947.5200 2952.2446 2952.9768 2997.1003 3004.9034 3017.7812 3072.9039 3091.8086 3124.9989 2.3216 1.6580 2.1940 2.1776 3.3677 2.0896 5.1445 2.4971 5.8429 2.7076 1.1608 2.0586 4.8016 2.1425 1.4086 3.1065 2.1240 1.7482 1.4546 2.3746 1.4972 2.4248 1.6855 3.0822 1.1863 1.9149 1.4851 1.1992 1.1203 1.1786 1.2040 1.4409 1.3248 1.8093 1.4326 2.1048 1.5128 3.4377 1.1102 1.0761 1.0860 1.0806 1.1012 6.6679 7.3158 1.0591 1.0599 1.0965 1.0966 1.0632 1.0638 1.0846 1.0971 1.0737 1.1044 1.0837 1.0992 0.0112 0.0158 0.0397 0.0841 0.2216 0.1892 0.6289 0.3305 1.0516 0.5980 0.3057 0.6109 1.8443 0.8639 0.6457 1.4816 1.0452 0.8814 0.7790 1.2914 0.8558 1.4950 1.0794 2.1202 0.8787 1.4971 1.1867 0.9680 0.9196 0.9721 1.0359 1.2728 1.2816 1.7803 1.4396 2.2539 1.6840 3.8850 1.3745 1.3406 1.3654 1.3700 1.4226 10.9847 12.7494 5.3336 5.3396 5.6114 5.6134 5.4599 5.4655 5.7404 5.8366 5.7612 6.1443 6.1033 6.3246 0.0878 0.0743 0.0007 14.6609 0.6838 0.0002 0.1496 0.1489 0.5446 0.0356 50.1698 7.3344 1.2741 5.3172 0.0419 2.2039 1.4213 3.2304 0.1004 9.1530 0.0755 3.6695 2.0375 0.0455 0.7776 0.1831 0.7115 0.8607 0.0920 0.3059 1.2129 0.4136 0.8666 3.6800 4.6285 5.1028 0.1083 0.0139 0.1339 8.5120 2.8123 10.3822 5.5644 7.0116 0.4252 1.9295 104.3567 51.6101 1.7761 105.9815 31.3944 18.2716 23.2641 76.3859 55.5201 9.5936 70.8092 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.10 0.00 0.00 -0.10 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.03 0.00 0.16 0.00 0.00 -0.12 0.00 0.00 -0.12 -0.01 0.00 0.14 -0.01 0.00 0.14 -0.11 -0.09 -0.02 0.05 0.04 -0.05 0.05 -0.04 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