Gaussian 09 GINC-KIMIK2124 CBGUSER 000069051 EM64L-G09RevD.01 3-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 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,4,5,6,3,1,2/E:(2,3)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23O1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s1s2;;;s3s4s5;;s4s7;s5s7;s4;s5;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14202.inp" -scrdir="/scratch/" chk=000069051.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 000069051 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 5 7 7 7 8 9 10 10 10 11 11 11 12 12 12 3 3 6 6 8 10 6 9 11 8 9 12 13 14 15 16 17 18 19 20 21 22 23 1.2525 1.2526 1.4247 1.3948 1.3949 1.4949 1.3948 1.3949 1.4951 1.3948 1.3949 1.4915 1.0876 1.0875 1.0951 1.0952 1.0983 1.0982 1.0952 1.0952 1.0953 1.0953 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 6 6 8 6 6 9 3 3 4 8 8 9 4 4 7 5 5 7 4 4 4 15 15 16 5 5 5 18 18 19 7 7 7 21 21 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 6 6 8 10 10 9 11 11 4 5 5 9 12 12 7 13 13 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 122.407 118.7953 118.7977 120.0001 121.4523 118.5475 120.0033 121.4343 118.5625 119.9881 120.0111 120.0007 120.0028 119.9758 120.0213 119.9992 120.3994 119.6014 119.994 120.4 119.606 112.1771 112.1801 110.0777 112.797 104.5144 104.4989 110.0691 112.175 112.1778 104.5135 104.508 112.8022 111.1846 111.1523 110.0626 106.9556 108.6744 108.7088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 8 8 10 10 6 6 10 10 6 6 6 8 8 8 9 9 11 11 6 6 11 11 6 6 6 9 9 9 9 9 12 12 8 8 12 12 8 8 8 9 9 9 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 6 6 6 6 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 4 5 4 5 3 5 3 5 7 13 7 13 15 16 17 15 16 17 3 4 3 4 7 14 7 14 18 19 20 18 19 20 4 13 4 13 5 14 5 14 21 22 23 21 22 23 0.0051 -179.9063 179.9827 0.0713 -179.9019 0.0095 0.0023 179.9136 -0.0142 -179.9204 -179.9211 0.1727 -64.1084 64.065 179.9697 115.7971 -116.0295 -0.1248 179.9114 0.0 -0.0308 -179.9422 -0.0047 179.9015 179.9391 -0.1547 -179.993 64.0929 -64.0839 0.064 -115.8501 115.9731 0.0095 179.9164 179.9087 -0.1844 0.0 -179.907 -179.8992 0.1939 -150.0045 -30.9713 89.5232 29.8947 148.9279 -90.5776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 118 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4263 LenP2D= 15012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.17D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00830 0.00833 0.00878 0.01363 0.01567 0.01633 0.01640 0.01926 0.02134 0.02156 0.02156 0.02157 0.02158 0.05796 0.07160 0.07207 0.07297 0.07298 0.07339 0.09810 0.15463 0.15972 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16016 0.16215 0.23194 0.23433 0.23708 0.24995 0.25000 0.25000 0.25910 0.26423 0.32581 0.32916 0.33091 0.33752 0.33878 0.34115 0.34203 0.34221 0.34223 0.34232 0.34254 0.34417 0.34546 0.35097 0.35186 0.41725 0.42587 0.45546 0.46482 0.46538 0.49030 0.60200 0.77537 0.82305 RFO step: Lambda=-8.46673985D-06. 1 2 3 0.00176385 0.00000212 0.00000000 0.00001785 0.00001775 0.00001775 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.44807 2.44806 2.80733 2.71618 2.67302 2.87006 2.71626 2.67322 2.87006 2.66981 2.66968 2.86362 2.07180 2.07178 2.08456 2.08454 2.08442 2.08444 2.08457 2.08451 2.08537 2.08551 2.09281 2.11856 2.08201 2.08260 2.04713 2.20117 2.03488 2.04696 2.20178 2.03445 2.07867 2.07982 2.12470 2.05679 2.11300 2.11325 2.14533 2.06000 2.07786 2.14544 2.05994 2.07781 1.95429 1.95395 1.90962 1.83582 1.90419 1.90403 1.90950 1.95441 1.95398 1.90413 1.90403 1.83584 1.94745 1.94731 1.93092 1.89169 1.87177 1.87136 -0.00092 -3.14046 -3.13846 0.00519 -3.14077 -0.00128 -0.00166 3.13782 -0.00334 3.13762 3.14050 -0.00172 -1.02767 1.02919 -3.14104 2.11145 -2.11487 -0.00192 3.14065 0.00116 0.00189 -3.13759 0.00359 -3.13743 -3.14056 0.00160 3.13946 1.02617 -1.03083 0.00069 -2.11260 2.11358 0.00780 -3.13316 -3.11575 0.02647 -0.00793 3.13308 3.11562 -0.02655 -2.64895 -0.52998 1.55183 0.51127 2.63024 -1.57114 -0.00049 -0.00045 -0.00050 0.00043 0.00038 0.00030 0.00011 0.00033 0.00028 0.00030 0.00029 0.00030 -0.00010 -0.00010 0.00001 0.00001 0.00030 0.00027 0.00004 0.00003 0.00005 0.00005 0.00002 0.00072 -0.00009 -0.00062 0.00005 0.00005 -0.00010 0.00021 -0.00044 0.00023 0.00059 -0.00044 -0.00015 0.00005 -0.00002 -0.00003 -0.00005 0.00009 -0.00004 -0.00012 0.00012 -0.00001 0.00008 0.00007 0.00021 0.00017 -0.00028 -0.00028 0.00027 0.00005 0.00002 -0.00028 -0.00027 0.00018 0.00007 0.00006 0.00003 -0.00013 -0.00002 -0.00001 0.00017 0.00018 -0.00016 -0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00015 0.00017 0.00001 -0.00015 0.00017 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00013 -0.00015 -0.00001 0.00013 -0.00015 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00004 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00006 0.00007 0.00065 0.00153 0.00019 0.00146 0.00143 0.00016 0.00145 0.00075 0.00075 0.00091 0.00001 0.00001 -0.00019 -0.00018 0.00164 0.00163 -0.00019 -0.00017 0.00040 0.00040 0.00014 0.00063 -0.00030 -0.00065 0.00050 -0.00082 0.00032 0.00060 -0.00114 0.00054 0.00089 0.00021 -0.00109 -0.00011 0.00005 0.00006 0.00008 -0.00006 -0.00002 0.00002 -0.00002 0.00000 -0.00012 -0.00013 -0.00045 0.00365 -0.00149 -0.00145 -0.00037 -0.00017 -0.00018 -0.00146 -0.00143 0.00363 -0.00038 -0.00040 0.00063 -0.00056 0.00036 0.00038 0.00120 0.00113 -0.00186 -0.00193 0.00053 0.00060 0.00037 0.00044 0.00006 0.00038 0.00021 0.00053 -0.00238 0.00209 -0.00012 -0.00254 0.00193 -0.00028 -0.00052 -0.00059 -0.00040 -0.00047 -0.00008 -0.00039 -0.00020 -0.00051 0.00039 0.00260 -0.00178 0.00051 0.00272 -0.00166 -0.00070 -0.00102 -0.00091 -0.00123 0.00071 0.00103 0.00092 0.00124 0.00074 -0.00052 0.00012 0.00053 -0.00074 -0.00010 -0.00085 -0.00083 -0.00161 -0.00051 0.00026 -0.00038 -0.00078 0.00021 -0.00041 -0.00025 -0.00026 -0.00006 -0.00030 -0.00030 0.00003 0.00003 -0.00053 -0.00057 0.00007 0.00005 -0.00026 -0.00026 -0.00019 0.00140 -0.00028 -0.00112 0.00020 0.00046 -0.00066 0.00041 -0.00030 -0.00012 0.00087 -0.00076 -0.00011 0.00036 -0.00017 -0.00018 -0.00036 0.00057 -0.00021 -0.00050 0.00064 -0.00014 0.00086 0.00082 0.00069 0.00020 -0.00133 -0.00138 0.00088 0.00075 0.00070 -0.00130 -0.00132 0.00015 0.00051 0.00050 -0.00021 -0.00066 -0.00010 -0.00009 0.00068 0.00072 0.00060 0.00065 -0.00048 -0.00053 -0.00041 -0.00046 0.00014 0.00003 0.00008 -0.00003 -0.00026 0.00112 0.00039 -0.00019 0.00119 0.00046 0.00046 0.00051 0.00046 0.00050 -0.00010 0.00000 -0.00010 0.00000 -0.00087 -0.00032 -0.00149 -0.00088 -0.00033 -0.00149 0.00025 0.00036 -0.00015 -0.00005 -0.00027 -0.00037 0.00014 0.00004 0.00029 0.00015 0.00022 -0.00013 -0.00027 -0.00020 -0.00079 -0.00076 -0.00097 0.00102 0.00045 0.00108 0.00064 0.00037 0.00103 0.00050 0.00049 0.00085 -0.00029 -0.00029 -0.00016 -0.00016 0.00111 0.00106 -0.00012 -0.00012 0.00014 0.00014 -0.00005 0.00214 -0.00048 -0.00166 0.00070 -0.00036 -0.00034 0.00101 -0.00144 0.00043 0.00176 -0.00056 -0.00120 0.00025 -0.00013 -0.00012 -0.00028 0.00051 -0.00023 -0.00048 0.00062 -0.00013 0.00073 0.00070 0.00024 0.00385 -0.00282 -0.00283 0.00050 0.00058 0.00052 -0.00276 -0.00275 0.00379 0.00012 0.00011 0.00042 -0.00122 0.00026 0.00029 0.00187 0.00185 -0.00126 -0.00128 0.00005 0.00008 -0.00004 -0.00002 0.00020 0.00041 0.00029 0.00049 -0.00264 0.00321 0.00027 -0.00274 0.00312 0.00017 -0.00006 -0.00008 0.00006 0.00003 -0.00019 -0.00040 -0.00029 -0.00051 -0.00048 0.00228 -0.00327 -0.00036 0.00240 -0.00315 -0.00045 -0.00066 -0.00107 -0.00128 0.00044 0.00066 0.00106 0.00127 0.00103 -0.00037 0.00034 0.00039 -0.00101 -0.00029 2.44728 2.44730 2.80636 2.71721 2.67347 2.87113 2.71690 2.67359 2.87109 2.67032 2.67017 2.86447 2.07151 2.07148 2.08440 2.08439 2.08553 2.08550 2.08445 2.08439 2.08551 2.08564 2.09276 2.12070 2.08154 2.08095 2.04783 2.20082 2.03454 2.04797 2.20034 2.03487 2.08042 2.07926 2.12350 2.05705 2.11288 2.11313 2.14505 2.06051 2.07763 2.14495 2.06055 2.07768 1.95502 1.95465 1.90986 1.83968 1.90137 1.90120 1.91000 1.95499 1.95450 1.90137 1.90128 1.83963 1.94758 1.94742 1.93135 1.89047 1.87202 1.87165 0.00095 -3.13861 -3.13972 0.00391 -3.14071 -0.00121 -0.00170 3.13780 -0.00314 3.13803 3.14078 -0.00123 -1.03032 1.03241 -3.14078 2.10871 -2.11175 -0.00175 3.14059 0.00108 0.00195 -3.13756 0.00341 -3.13783 -3.14086 0.00110 3.13899 1.02845 -1.03410 0.00033 -2.11021 2.11043 0.00735 -3.13382 -3.11682 0.02520 -0.00749 3.13374 3.11668 -0.02528 -2.64791 -0.53035 1.55217 0.51166 2.62923 -1.57144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000716 0.000202 0.005865 0.001764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.623672e-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 1 2 3 4 4 4 5 5 5 7 7 7 8 9 10 10 10 11 11 11 12 12 12 3 3 6 6 8 10 6 9 11 8 9 12 13 14 15 16 17 18 19 20 21 22 23 1.2955 1.2955 1.4856 1.4373 1.4145 1.5188 1.4374 1.4146 1.5188 1.4128 1.4127 1.5154 1.0963 1.0963 1.1031 1.1031 1.103 1.103 1.1031 1.1031 1.1035 1.1036 1.1075 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-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 1 1 2 6 6 8 6 6 9 3 3 4 8 8 9 4 4 7 5 5 7 4 4 4 15 15 16 5 5 5 18 18 19 7 7 7 21 21 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 6 6 8 10 10 9 11 11 4 5 5 9 12 12 7 13 13 7 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 121.3847 119.2905 119.3244 117.292 126.1179 116.5899 117.282 126.1527 116.5651 119.0988 119.1648 121.7363 117.8456 121.0661 121.08 122.9181 118.0294 119.0524 122.9244 118.0256 119.05 111.9724 111.953 109.4132 105.1848 109.1019 109.0929 109.4062 111.9793 111.9551 109.0988 109.0928 105.1861 111.5808 111.5726 110.6338 108.3858 107.2443 107.2211 -DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 1 2 2 8 8 10 10 6 6 10 10 6 6 6 8 8 8 9 9 11 11 6 6 11 11 6 6 6 9 9 9 9 9 12 12 8 8 12 12 8 8 8 9 9 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 6 6 6 6 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 4 5 4 5 3 5 3 5 7 13 7 13 15 16 17 15 16 17 3 4 3 4 7 14 7 14 18 19 20 18 19 20 4 13 4 13 5 14 5 14 21 22 23 21 22 -0.0529 -179.9352 -179.8203 0.2974 -179.9526 -0.0735 -0.0952 179.784 -0.1916 179.7726 179.9372 -0.0987 -58.8814 58.9685 -179.9685 120.9769 -121.1732 -0.1102 179.9457 0.0667 0.1084 -179.7707 0.2058 -179.7615 -179.941 0.0917 179.8781 58.7952 -59.0624 0.0397 -121.0432 121.0992 0.4471 -179.5167 -178.5194 1.5168 -0.4546 179.5124 178.5117 -1.5213 -151.7734 -30.3656 88.9132 29.2936 150.7015 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 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2.402124 1.485573 1.437342 1.437381 0.000000 5.088783 5.090119 4.328379 2.483722 2.483826 2.842806 0.000000 4.232949 4.836955 3.796791 1.414503 2.842216 2.435415 1.412805 0.000000 4.836593 4.235086 3.797375 2.842064 1.414606 2.435407 1.412735 2.419998 0.000000 2.650444 4.351154 3.055868 1.518769 3.941954 2.635552 3.829360 2.496126 4.356935 0.000000 4.353403 2.654630 3.058142 3.942195 1.518771 2.635994 3.829169 4.357042 2.495881 5.269969 0.000000 6.574588 6.576132 5.843496 3.867612 3.867821 4.357957 1.515361 2.549877 2.549991 5.037836 5.037677 0.000000 4.887920 5.802419 4.674090 2.158775 3.938559 3.426677 2.168490 1.096350 3.414623 2.638548 5.452938 2.748394 0.000000 5.802407 4.890597 4.674936 3.938394 2.158815 3.426660 2.168391 3.414606 1.096337 5.452823 2.638040 2.748566 4.321337 0.000000 2.421155 4.296721 3.056817 2.185681 4.332700 2.981332 4.507167 3.248970 4.903365 1.103104 5.530890 5.749906 3.420740 5.982062 0.000000 2.418804 4.295234 3.056416 2.185432 4.334561 2.981543 4.507350 3.249929 4.905745 1.103093 5.534243 5.740531 3.423370 5.986141 1.752458 0.000000 3.742551 5.421252 4.129807 2.153359 4.661408 3.509055 3.941113 2.528519 4.781729 1.103027 6.089965 4.883677 2.190757 5.849120 1.797184 1.797075 0.000000 5.423190 3.746892 4.131904 4.661272 2.153280 3.509259 3.940442 4.781388 2.527925 6.089694 1.103039 4.883028 5.848743 2.189832 6.415886 6.419996 6.806368 0.000000 4.297758 2.426082 3.058499 4.332884 2.185770 2.981506 4.507471 4.903728 3.249246 5.530657 1.103106 5.750392 5.982473 3.420951 5.573584 5.845746 6.416214 1.797161 0.000000 4.300329 2.422791 3.060120 4.335435 2.185444 2.982703 4.506930 4.906024 3.249303 5.535025 1.103073 5.739875 5.986428 3.422124 5.847189 5.581700 6.420654 1.797067 1.752458 0.000000 7.199878 6.913786 6.340270 4.631059 4.114722 4.879086 2.178128 3.424901 2.716019 5.905556 5.039089 1.103528 3.746010 2.501804 6.520924 6.642434 5.836843 4.670640 5.701030 5.837094 0.000000 6.912962 7.199939 6.340011 4.117297 4.628761 4.879075 2.178082 2.719929 3.421674 5.044149 5.901316 1.103602 2.509428 3.740728 5.702394 5.844915 4.678206 5.830688 6.515271 6.640331 1.789963 0.000000 7.019169 7.023220 6.304461 4.350516 4.356470 4.847465 2.169238 3.071255 3.079259 5.458579 5.468078 1.107469 3.173879 3.187704 6.307645 6.001566 5.260271 5.272863 6.316860 6.010038 1.780126 1.779920 0.000000 1.4404310 0.7610089 0.5025940 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4465 NPrTT= 22863 LenC2= 4247 LenP2D= 14852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.24D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.570724257527 -553.709906819868 -0.139182562341 -553.909417331862 -0.199510511994 -553.934159762157 -0.024742430295 -553.949428239804 -0.015268477647 -553.950720059439 -0.001291819635 -553.950820526159 -0.000100466720 -553.950857782486 -0.000037256327 -553.950869343052 -0.000011560566 -553.950923658943 -0.000054315891 -553.950923918845 -0.000000259902 -553.950923885641 0.000000033204 -553.950923951555 -0.000000065914 -553.950923969177 -0.000000017622 -553.950923970809 -0.000000001632 -553.950923970866 -0.000000000057 -553.950923970878 -0.000000000013 -553.950923971 17 5.523675296964e+02 -2.698373089256e+03 8.891926522140e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 4160749568 MDV= 4109121712 LenX= 4109121712 LenY= 4109101107 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05815869e+00 4.67940078e-04 -2.22905745e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.033939780 0.041192489 0.000009476 0.033904866 -0.041129500 -0.000053704 -0.012666475 -0.000095653 0.000203409 0.004649173 0.028910004 -0.000606914 0.004824362 -0.028948590 -0.000672657 -0.019219602 0.000025677 0.000123841 -0.015272023 -0.000099617 0.001964544 0.001626340 -0.000278261 -0.000335783 0.001516804 0.000361700 -0.000314228 -0.016706528 0.024130193 0.000016575 -0.016740242 -0.024041288 0.000099919 -0.006849424 -0.000165184 0.004713152 -0.000572641 0.004980736 0.000405121 -0.000577983 -0.004978165 0.000411215 0.010013194 -0.000542343 -0.002368291 0.009979414 -0.000594078 0.002406525 -0.009665176 0.002628462 0.000003845 -0.009673013 -0.002664398 0.000002895 0.009995536 0.000553282 -0.002407188 0.009977035 0.000604617 0.002401237 -0.003329246 -0.005333427 0.000044451 -0.003375094 0.005372775 0.000110669 -0.005779058 0.000110570 -0.006158108 0.041192489 0.012509040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -553.970825832146 -553.973022535534 -0.002196703388 -553.973048264891 -0.000025729357 -553.973049111675 -0.000000846783 -553.973049867095 -0.000000755420 -553.973085019942 -0.000035152847 -553.973083312625 0.000001707317 -553.973085312642 -0.000002000018 -553.973085282617 0.000000030025 -553.973085324453 -0.000000041835 -553.973085324782 -0.000000000330 -553.973085324897 -0.000000000115 -553.973085324905 -0.000000000008 -553.973085324895 0.000000000010 -553.973085325 14 5.513383231359e+02 -2.661744774730e+03 8.715490147300e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 4160749568 MDV= 4109121712 LenX= 4109121712 LenY= 4109101107 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785740 -18.785710 -14.201134 -9.971721 -9.948039 -9.947988 -9.940645 -9.919670 -9.919641 -9.909985 -9.897050 -9.896977 -1.096965 -0.937824 -0.814396 -0.747095 -0.730044 -0.686841 -0.647393 -0.625534 -0.592959 -0.543736 -0.527135 -0.476303 -0.458923 -0.456918 -0.426696 -0.420757 -0.396992 -0.393658 -0.375874 -0.374578 -0.370633 -0.363864 -0.361557 -0.335366 -0.326978 -0.318564 -0.313621 -0.256354 -0.243302 -0.242177 -0.234167 -0.220804 -0.125140 -0.053942 -0.044055 0.058912 0.073483 0.079117 0.100810 0.100994 0.104691 0.126923 0.131017 0.142690 0.148624 0.157737 0.157881 0.159394 0.165839 0.172053 0.183784 0.189977 0.207979 0.230690 0.232595 0.237208 0.250082 0.255114 0.270548 0.274998 0.292370 0.299941 0.303846 0.314017 0.332708 0.339126 0.356224 0.363944 0.371637 0.376034 0.396512 0.400785 0.419211 0.422738 0.433875 0.444608 0.449221 0.471297 0.501661 0.508009 0.557399 0.586741 0.588072 0.605566 0.631244 0.639285 0.645134 0.686198 0.724087 0.746607 0.747963 0.758354 0.801661 0.867832 0.876806 0.886353 0.902127 0.933741 0.965562 0.977614 1.000021 1.013797 1.054338 1.080149 1.088377 1.092181 1.105415 1.112985 1.149963 1.208527 1.236486 1.277139 1.307387 1.352600 1.389476 1.406468 1.615383 1.763046 22.277155 22.529369 22.574808 22.613073 22.632888 22.641372 22.660283 22.696550 22.777726 31.353966 41.472791 41.568624 29.116267 29.116745 22.047220 15.954690 15.955192 15.956465 15.955649 15.952987 15.953825 15.955779 15.955472 15.955482 2.487651 2.816802 1.546522 1.707476 1.534611 1.747722 1.358797 1.504875 1.867178 1.478204 1.735144 2.139723 1.653926 1.408983 2.315717 1.373916 1.293860 1.032757 1.276565 1.017599 0.949845 1.114757 1.199949 1.287679 1.495837 1.424459 1.074499 2.445004 2.347464 1.348969 1.207971 2.598932 2.461066 1.430008 1.745490 2.330881 1.734685 1.082250 1.758659 1.089091 1.845518 1.305524 1.136696 1.276004 0.956392 1.131024 1.057153 1.487891 1.433945 0.930259 1.139507 2.275158 2.249315 1.581565 1.183703 1.570445 1.236772 1.419862 1.247015 1.640941 1.614606 1.420609 1.283212 2.180210 2.080697 1.830605 2.218767 1.554067 1.677565 2.548108 1.629864 1.942183 1.513474 2.175866 1.608175 2.380054 2.369613 1.629348 1.837425 2.399739 2.644357 2.881052 1.975815 3.334955 2.225899 2.495517 2.285052 2.677860 2.422845 2.189798 2.107217 2.295101 2.330925 2.825232 3.029169 2.499691 3.106218 2.710762 2.858292 2.991991 2.690287 2.991001 2.610145 2.738625 2.764904 2.582779 2.537230 2.817294 2.998944 2.758433 2.603295 2.698915 2.978002 2.777619 3.151959 3.506826 4.831496 5.339197 57.412774 57.417457 57.415002 57.393816 57.398171 57.395569 57.387333 57.391627 57.383667 80.066777 105.850904 105.838547 5.513383231359D+02 PT659.300S Sat Jun 3 15:05:44 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.194908 -0.194966 0.033579 0.402070 0.402325 0.028201 0.527607 -0.622672 -0.624946 -0.800302 -0.800259 -0.813839 0.259116 0.259182 0.252529 0.252471 0.211685 0.211710 0.252487 0.252515 0.230604 0.230719 0.245090 0.00000 -9.94799 -9.94065 -9.91967 -9.91964 -9.90999 -9.89705 -9.89698 -1.09697 -0.93782 -0.81440 -0.74709 -0.73004 -0.68684 -0.64739 -0.62553 -0.59296 -0.54374 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13274 0.85885 0.98831 0.93491 1.25432 0.99350 1.04565 0.39411 0.22713 0.38380 1.13274 0.85885 0.98833 0.93487 1.25339 0.99436 1.04564 0.39364 0.22781 0.38372 1.15969 0.83045 0.89398 0.65852 1.00057 0.93955 0.96108 0.18468 0.02869 0.31789 1.17445 0.81389 0.76288 0.38486 0.92391 0.90499 0.73089 -0.09161 -0.19370 0.19041 1.17445 0.81389 0.76288 0.38489 0.92383 0.90496 0.73091 -0.09175 -0.19411 0.19036 1.17437 0.81383 0.75160 0.48760 0.75518 0.94321 0.87009 -0.01215 -0.05409 0.22993 1.17446 0.81396 0.76457 0.37435 0.91136 0.92797 0.72332 -0.12586 -0.25321 0.19704 1.17437 0.81396 0.74931 0.57906 0.91031 0.93126 0.78159 0.16081 0.23647 0.25529 1.17437 0.81396 0.74937 0.57876 0.91026 0.93124 0.78153 0.16217 0.23739 0.25545 1.17420 0.81427 0.72629 0.72441 0.94245 0.85075 0.93737 0.20706 0.15966 0.24733 1.17420 0.81427 0.72628 0.72440 0.94247 0.85076 0.93741 0.20714 0.15961 0.24735 1.17418 0.81432 0.72361 0.73281 0.86787 0.94091 0.92809 0.14275 0.25192 0.23048 0.51599 0.23915 0.51601 0.23912 0.50431 0.24172 0.50430 0.24174 0.51441 0.27527 0.51439 0.27517 0.50432 0.24184 0.50430 0.24162 0.50948 0.25953 0.50937 0.25952 0.50506 0.25127 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.213326 -0.213340 0.024906 0.399031 0.399683 0.040439 0.492050 -0.592425 -0.594510 -0.783786 -0.783878 -0.806959 0.244860 0.244871 0.253974 0.253961 0.210320 0.210442 0.253832 0.254079 0.230998 0.231107 0.243670 0.00000 -2.16939892e+00 -8.19258436e-04 -1.45714128e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5141 -0.0021 -0.0370 5.5142 -77.8018 -65.0282 -71.6658 -0.0111 0.3598 -0.0101 -6.3032 6.4704 -0.1672 -0.0111 0.3598 -0.0101 -65.2527 -0.1042 -1.2413 -7.2908 0.0024 -0.3577 10.7239 0.0115 0.8607 -0.0262 -1810.1717 -991.3941 -91.2806 -0.2864 6.9520 -0.1410 -0.0573 6.7939 -0.0416 -462.8069 -295.6516 -189.7576 -0.0990 -2.2563 -0.1557 0 -553.9730853 3.863E-9 2.946E-4 -4.6862792,4.8106002,-0.1243211,-0.0082642,0.2674868,-0.0075429 C01 [X(C9H11N1O2)] -2.1693989 -0.0008193 -0.0145714 @ -0.000526297 -0.000263992 0.000169280 -0.000695797 0.000124195 0.000151329 0.000725332 -0.000040211 -0.000451322 -0.000172074 -0.000140357 0.000008736 -0.000151728 0.000190448 0.000014796 0.001111444 -0.000024705 0.000107112 0.000078740 0.000015867 -0.000016991 -0.000251579 0.000482028 0.000001820 -0.000234689 -0.000467699 -0.000002084 0.000662530 -0.000467187 0.000019207 0.000779904 0.000543707 0.000017787 -0.000104182 0.000003763 -0.000129353 -0.000004764 -0.000115429 -0.000028359 -0.000006406 0.000116231 -0.000027912 -0.000247309 0.000183894 0.000165197 -0.000265784 0.000183196 -0.000169514 -0.000042053 0.000385603 0.000006937 0.000000546 -0.000382438 0.000013982 -0.000217831 -0.000162648 0.000183290 -0.000245904 -0.000158819 -0.000187850 -0.000084663 0.000021976 0.000083741 -0.000081536 -0.000025483 0.000083753 -0.000025901 -0.000001939 -0.000013580 154.10179999999997 AuxInfo=1/0/N:12,10,11,8,9,7,4,5,6,3,1,2/E:(2,3)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23O1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s1s2;;;s3s4s5;;s4s7;s5s7;s4;s5;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000069051 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,11,8,9,7,4,5,6,3,1,2/E:(2,3)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23O1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s1s2;;;s3s4s5;;s4s7;s5s7;s4;s5;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2040.inp" -scrdir="/scratch/" chk=000069051-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069051 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001111 0.000295 0.057645 0.012145 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.022732e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.8843703256 142 332 142 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,10,11,8,9,7,4,5,6,3,1,2/E:(2,3)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23O1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s1s2;;;s3s4s5;;s4s7;s5s7;s4;s5;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259294 0.000000 1.295463 1.295458 0.000000 2.821184 3.692828 2.519865 0.000000 3.693187 2.823304 2.520752 2.511075 0.000000 2.401714 2.402124 1.485573 1.437341 1.437381 0.000000 5.088783 5.090120 4.328380 2.483722 2.483825 2.842807 0.000000 4.232949 4.836955 3.796791 1.414504 2.842215 2.435415 1.412804 0.000000 4.836592 4.235086 3.797376 2.842064 1.414606 2.435407 1.412735 2.419997 0.000000 2.650443 4.351154 3.055868 1.518768 3.941953 2.635552 3.829360 2.496127 4.356934 0.000000 4.353403 2.654630 3.058142 3.942195 1.518771 2.635994 3.829169 4.357041 2.495881 5.269968 0.000000 6.574589 6.576132 5.843497 3.867613 3.867821 4.357958 1.515362 2.549877 2.549991 5.037836 5.037677 0.000000 4.887920 5.802419 4.674090 2.158776 3.938558 3.426677 2.168490 1.096350 3.414623 2.638548 5.452938 2.748394 0.000000 5.802407 4.890597 4.674937 3.938395 2.158815 3.426661 2.168391 3.414606 1.096338 5.452823 2.638040 2.748566 4.321337 0.000000 2.421154 4.296721 3.056817 2.185680 4.332700 2.981332 4.507167 3.248971 4.903365 1.103104 5.530890 5.749906 3.420740 5.982062 0.000000 2.418804 4.295233 3.056415 2.185432 4.334561 2.981543 4.507350 3.249930 4.905745 1.103094 5.534243 5.740532 3.423371 5.986141 1.752458 0.000000 3.742551 5.421252 4.129807 2.153359 4.661407 3.509055 3.941113 2.528519 4.781729 1.103028 6.089965 4.883678 2.190757 5.849120 1.797185 1.797075 0.000000 5.423190 3.746892 4.131904 4.661272 2.153280 3.509259 3.940442 4.781388 2.527925 6.089694 1.103039 4.883028 5.848743 2.189832 6.415885 6.419996 6.806368 0.000000 4.297758 2.426082 3.058499 4.332884 2.185770 2.981506 4.507471 4.903727 3.249247 5.530656 1.103106 5.750393 5.982473 3.420952 5.573584 5.845746 6.416214 1.797161 0.000000 4.300329 2.422791 3.060120 4.335435 2.185445 2.982703 4.506931 4.906024 3.249303 5.535025 1.103073 5.739875 5.986429 3.422124 5.847189 5.581700 6.420654 1.797067 1.752458 0.000000 7.199878 6.913786 6.340270 4.631060 4.114721 4.879086 2.178127 3.424900 2.716019 5.905555 5.039088 1.103527 3.746009 2.501804 6.520924 6.642434 5.836843 4.670639 5.701030 5.837094 0.000000 6.912961 7.199939 6.340011 4.117298 4.628760 4.879075 2.178081 2.719929 3.421674 5.044149 5.901316 1.103602 2.509428 3.740728 5.702394 5.844916 4.678206 5.830688 6.515271 6.640331 1.789962 0.000000 7.019169 7.023220 6.304461 4.350517 4.356469 4.847465 2.169238 3.071255 3.079258 5.458580 5.468078 1.107469 3.173879 3.187704 6.307646 6.001567 5.260271 5.272863 6.316860 6.010038 1.780125 1.779920 0.000000 C9H11NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,11,8,9,7,4,5,6,3,1,2/E:(2,3)(4,5)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:23O1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;s1s2;;;s3s4s5;;s4s7;s5s7;s4;s5;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4404313 0.7610088 0.5025940 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= 4465 NPrTT= 22863 LenC2= 4247 LenP2D= 14852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.24D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.584745745758 -553.719780557744 -0.135034811986 -553.914881873296 -0.195101315553 -553.703878370110 0.211003503186 -553.955726876665 -0.251848506555 -553.972137226956 -0.016410350291 -553.972690745604 -0.000553518648 -553.973021564936 -0.000330819331 -553.973050685294 -0.000029120359 -553.973051386224 -0.000000700929 -553.973085117895 -0.000033731671 -553.973085320852 -0.000000202957 -553.973085283573 0.000000037279 -553.973085355940 -0.000000072367 -553.973085365976 -0.000000010036 -553.973085368316 -0.000000002340 -553.973085368432 -0.000000000116 -553.973085368430 0.000000000001 -553.973085368 18 5.513383235577e+02 -2.661744818304e+03 8.715490390521e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 4.34D+02 1.67D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 6.18D+02 8.87D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 1.13D+00 1.33D-01. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 1.17D-03 4.32D-03. 45 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 1.10D-07 4.20D-05. 8 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 1.74D-11 8.52D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 1.57D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 331 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.625 0.037 136.430 -0.555 0.015 58.411 320.739 0.118 316.119 -0.979 0.158 91.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT850.500S Sat Jun 3 15:10:27 2017 -18.78574 -18.78571 -14.20113 -9.97172 -9.94804 -9.94799 -9.94065 -9.91967 -9.91964 -9.90999 -9.89705 -9.89698 -1.09697 -0.93782 -0.81440 -0.74709 -0.73004 -0.68684 -0.64739 -0.62553 -0.59296 -0.54374 -0.52714 -0.47630 -0.45892 -0.45692 -0.42670 -0.42076 -0.39699 -0.39366 -0.37587 -0.37458 -0.37063 -0.36386 -0.36156 -0.33537 -0.32698 -0.31856 -0.31362 -0.25635 -0.24330 -0.24218 -0.23417 -0.22080 -0.12514 -0.05394 -0.04406 0.05891 0.07348 0.07912 0.10081 0.10099 0.10469 0.12692 0.13102 0.14269 0.14862 0.15774 0.15788 0.15939 0.16584 0.17205 0.18378 0.18998 0.20798 0.23069 0.23260 0.23721 0.25008 0.25511 0.27055 0.27500 0.29237 0.29994 0.30385 0.31402 0.33271 0.33913 0.35622 0.36394 0.37164 0.37603 0.39651 0.40079 0.41921 0.42274 0.43388 0.44461 0.44922 0.47129 0.50166 0.50801 0.55740 0.58674 0.58807 0.60557 0.63124 0.63929 0.64513 0.68620 0.72409 0.74661 0.74796 0.75835 0.80166 0.86783 0.87681 0.88635 0.90213 0.93374 0.96556 0.97761 1.00002 1.01380 1.05434 1.08015 1.08838 1.09218 1.10541 1.11299 1.14996 1.20853 1.23649 1.27714 1.30739 1.35260 1.38948 1.40647 1.61538 1.76305 22.27716 22.52937 22.57481 22.61307 22.63289 22.64137 22.66028 22.69655 22.77773 31.35397 41.47279 41.56862 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.213326 -0.213340 0.024906 0.399031 0.399685 0.040439 0.492041 -0.592419 -0.594506 -0.783785 -0.783879 -0.806959 0.244858 0.244870 0.253974 0.253961 0.210320 0.210442 0.253832 0.254079 0.230998 0.231107 0.243671 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.213326 -0.213340 0.024906 0.399031 0.399685 0.040439 0.492041 -0.347562 -0.349636 -0.065530 -0.065525 -0.101183 0.00000 -2.16932591e+00 -3.08088227e-04 2.24774556e-02 1.57624769e+02 3.66612542e-02 1.36429851e+02 -5.55374521e-01 1.54623317e-02 5.84109348e+01 -71.4579 -13.1452 -8.5015 -0.0010 -0.0007 -0.0007 6.3598 12.8282 67.5707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -71.4226 10.1782 67.5436 171.0354 202.4778 240.7888 271.3942 277.3440 299.5464 318.3553 339.7414 361.0038 391.0673 522.7076 526.7146 537.8697 554.5956 580.9589 594.6895 671.7922 735.2039 773.6305 867.5837 896.8408 941.6913 968.7963 1020.9644 1024.4329 1038.4330 1041.3477 1047.9010 1055.5406 1062.9972 1194.2315 1201.1351 1257.4598 1309.0903 1347.0295 1358.7577 1397.6837 1401.4783 1402.7574 1416.9744 1427.8979 1453.4440 1453.7014 1472.5462 1473.0219 1476.5106 1479.9431 1581.8441 1612.0027 2979.5332 2996.5010 2997.0827 3061.9741 3083.7844 3084.1355 3093.2358 3095.5791 3096.7218 3127.8805 3131.3816 7.6961 1.0158 3.8851 2.9638 2.9101 3.9637 1.0394 1.0745 4.8336 3.7070 7.8579 2.8230 5.6934 4.6706 3.0682 3.5440 4.6208 3.6679 5.3953 3.9932 5.5288 9.7867 1.2871 1.2962 2.5395 3.4576 1.6727 1.6668 1.5491 1.5528 1.7232 1.5914 6.4086 7.2450 1.5772 1.6725 6.6926 4.1919 5.0023 1.2338 1.2868 1.4785 1.9823 1.9832 1.0470 1.0466 1.0619 1.1282 1.2573 1.2404 7.1476 5.4338 1.0392 1.0364 1.0364 1.0941 1.0958 1.0958 1.1003 1.1016 1.1015 1.0913 1.0923 0.0231 0.0001 0.0104 0.0511 0.0703 0.1354 0.0451 0.0487 0.2555 0.2214 0.5344 0.2168 0.5130 0.7519 0.5015 0.6041 0.8374 0.7294 1.1242 1.0618 1.7608 3.4511 0.5708 0.6143 1.3268 1.9120 1.0273 1.0306 0.9842 0.9921 1.1149 1.0446 4.2665 6.0879 1.3407 1.5582 6.7575 4.4814 5.4413 1.4201 1.4892 1.7141 2.3450 2.3823 1.3031 1.3031 1.3566 1.4423 1.6149 1.6007 10.5375 8.3193 5.4354 5.4827 5.4849 6.0440 6.1397 6.1413 6.2026 6.2197 6.2236 6.2906 6.3106 0.0006 0.4310 1.7438 4.5982 0.0043 0.5737 1.1067 0.0543 0.2717 2.6738 0.9306 0.7432 0.4561 0.0160 0.0029 0.1162 0.4756 0.3921 2.1466 12.5258 0.0420 24.1340 17.4317 0.0005 0.4370 1.6318 0.8877 5.1747 8.4673 0.0039 33.1322 0.9654 2.2798 249.3473 49.1311 8.1301 1.0750 116.5388 35.3787 18.3232 33.5728 33.1345 2.2719 0.4804 0.4156 23.4585 12.9011 0.7372 46.1860 13.9791 40.0079 88.0442 18.5983 32.1880 0.4493 18.3798 0.6932 13.9417 12.4062 32.9746 17.9211 24.1388 11.9172 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.45 0.00 0.00 -0.45 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.12 0.17 0.12 -0.03 -0.17 -0.12 -0.03 0.00 0.00 -0.41 0.00 0.00 0.40 -0.17 0.12 0.03 0.17 -0.12 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.26 0.50 0.00 0.27 -0.50 0.00 -0.60 -0.01 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 0.09 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.22 0.00 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