Gaussian 09 GINC-KIMIK2076 CBGUSER 000067578 EM64L-G09RevD.01 1-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 204.5332095999999 0 1 AuxInfo=1/0/N:8,9,10,11,6,13,7,12,1,2,3,4,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:17ClFFFO1C3C3C3C3C3C3CC3HHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s2s3s4s7;s1s10s11;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22918.inp" -scrdir="/scratch/" chk=000067578.chk nprocshared=4 mem=3GB #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 000067578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 19 19 19 16 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 13 12 12 12 7 7 8 9 12 10 14 11 15 13 16 13 17 1.7207 1.3572 1.3572 1.3589 1.2476 1.4543 1.3948 1.3949 1.5216 1.3948 1.0871 1.3949 1.087 1.3949 1.0871 1.395 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 5 5 6 6 6 10 6 6 11 8 8 13 9 9 13 2 2 2 3 3 4 1 1 10 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 8 9 9 6 12 12 10 14 14 11 15 15 13 16 16 13 17 17 3 4 7 4 7 7 10 11 11 119.9865 120.008 120.0054 121.2473 117.9994 120.7533 119.996 120.6021 119.4019 120.0027 120.6017 119.3956 120.0076 119.1908 120.8016 119.9914 119.2044 120.8042 107.2558 106.4214 111.7629 106.425 111.7692 112.8222 120.0072 119.996 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 8 8 5 5 5 6 6 6 6 6 14 14 6 6 15 15 8 8 16 16 9 9 17 17 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 5 12 5 12 10 14 10 14 11 15 11 15 2 3 4 2 3 4 13 16 13 16 13 17 13 17 1 11 1 11 1 10 1 10 -89.9257 89.9956 89.9931 -90.0856 179.9182 -0.0792 -0.0007 -179.998 -179.9169 0.0823 0.0019 -179.9989 179.9227 -59.8549 60.0385 -0.0011 120.2213 -119.8853 -0.0009 179.9828 179.9965 -0.0197 -0.0015 -179.9892 179.9993 0.0116 179.9564 0.0013 -0.0271 -179.9822 -179.9552 -0.0001 0.0323 179.9874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 4095 NPrTT= 21194 LenC2= 3679 LenP2D= 12831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.67D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00827 0.01939 0.02147 0.02152 0.02156 0.02163 0.02178 0.02199 0.02218 0.02318 0.03362 0.10561 0.11403 0.14478 0.15900 0.15968 0.16031 0.16154 0.21945 0.22884 0.23167 0.23899 0.24288 0.25064 0.25710 0.26049 0.30343 0.30849 0.34161 0.34895 0.35169 0.35307 0.35834 0.38517 0.41241 0.42304 0.44234 0.45577 0.46898 0.48665 0.50111 0.53424 0.56041 0.79747 RFO step: Lambda=-2.87760109D-07. 1 2 3 0.00246504 0.00000354 0.00000000 0.00000228 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.42400 2.68538 2.62824 2.68475 2.37331 2.80237 2.69152 2.69329 2.96214 2.66115 2.06534 2.65428 2.06884 2.66490 2.06601 2.66943 2.06594 2.15964 2.04126 2.08229 2.17026 2.05338 2.05954 2.09941 2.11298 2.07080 2.10870 2.07054 2.10395 2.07692 2.10651 2.09975 2.06929 2.11163 2.10227 1.87283 1.86020 1.94732 1.87304 1.95829 1.94701 2.07673 2.07667 2.12978 3.13713 -0.00559 -0.00486 3.13561 -3.14140 -0.00156 0.00059 3.14043 3.14155 -0.00005 -0.00042 3.14117 -2.10658 -0.00424 2.09814 1.03606 3.13840 -1.04240 -0.00041 3.14083 -3.14029 0.00095 0.00005 3.14109 -3.14154 -0.00050 -3.14134 0.00004 0.00060 -3.14120 3.14152 0.00014 0.00048 -3.14090 0.00007 -0.00002 0.00002 -0.00002 0.00016 -0.00001 0.00010 0.00010 0.00008 -0.00005 -0.00002 -0.00008 0.00000 -0.00004 -0.00001 0.00003 0.00003 0.00014 -0.00006 -0.00007 -0.00004 -0.00007 0.00011 0.00003 0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00011 -0.00003 0.00013 -0.00006 0.00007 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -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 -0.00001 0.00020 0.00003 0.00029 -0.00019 0.00016 0.00003 0.00023 -0.00001 0.00024 -0.00020 -0.00003 -0.00008 0.00000 -0.00001 0.00004 0.00000 0.00006 0.00012 -0.00005 -0.00007 0.00004 -0.00028 0.00024 0.00010 0.00007 -0.00017 -0.00005 0.00001 0.00003 -0.00008 0.00018 -0.00009 0.00006 -0.00017 0.00010 -0.00019 0.00003 0.00024 -0.00044 -0.00003 0.00035 -0.00003 -0.00001 0.00004 0.00311 0.00323 0.00357 0.00368 -0.00010 0.00004 -0.00056 -0.00042 -0.00004 0.00008 0.00039 0.00051 -0.00008 -0.00017 -0.00051 -0.00019 -0.00028 -0.00062 0.00048 0.00021 0.00035 0.00007 -0.00015 0.00001 -0.00027 -0.00011 -0.00014 -0.00024 0.00013 0.00003 -0.00002 0.00008 -0.00018 -0.00008 0.00015 -0.00015 -0.00001 0.00004 0.00005 -0.00018 -0.00001 0.00021 0.00003 0.00006 0.00002 -0.00006 -0.00001 -0.00006 -0.00006 0.00001 0.00001 0.00018 -0.00005 -0.00013 -0.00004 0.00000 0.00004 0.00002 -0.00004 0.00002 0.00012 -0.00017 0.00005 0.00002 -0.00005 0.00003 -0.00009 0.00012 -0.00003 -0.00011 -0.00005 0.00014 0.00014 0.00014 -0.00026 -0.00002 -0.00003 0.00006 0.00073 0.00087 0.00051 0.00064 -0.00011 0.00033 0.00012 0.00056 0.00010 -0.00007 -0.00011 -0.00028 -0.00027 -0.00022 -0.00013 -0.00040 -0.00034 -0.00025 -0.00021 0.00016 -0.00064 -0.00026 0.00018 0.00020 0.00036 0.00037 -0.00007 0.00029 -0.00044 -0.00008 0.00008 -0.00028 0.00007 -0.00029 0.00035 -0.00011 0.00028 -0.00015 0.00021 -0.00015 0.00021 0.00020 0.00027 -0.00014 -0.00001 -0.00014 -0.00001 -0.00006 -0.00002 0.00001 0.00007 0.00030 -0.00011 -0.00020 0.00000 -0.00028 0.00027 0.00012 0.00003 -0.00015 0.00007 -0.00015 0.00008 -0.00007 0.00013 -0.00006 -0.00003 -0.00005 0.00008 -0.00029 -0.00002 0.00038 -0.00030 0.00011 0.00009 -0.00006 -0.00004 0.00010 0.00385 0.00410 0.00407 0.00433 -0.00021 0.00037 -0.00044 0.00014 0.00007 0.00001 0.00028 0.00022 -0.00035 -0.00039 -0.00064 -0.00059 -0.00062 -0.00088 0.00028 0.00037 -0.00029 -0.00019 0.00003 0.00020 0.00009 0.00027 -0.00021 0.00005 -0.00030 -0.00005 0.00006 -0.00020 -0.00012 -0.00037 3.42435 2.68527 2.62852 2.68460 2.37352 2.80222 2.69174 2.69350 2.96241 2.66101 2.06534 2.65414 2.06883 2.66484 2.06599 2.66944 2.06601 2.15994 2.04115 2.08209 2.17027 2.05311 2.05981 2.09953 2.11300 2.07065 2.10877 2.07038 2.10404 2.07685 2.10664 2.09969 2.06926 2.11158 2.10235 1.87254 1.86017 1.94770 1.87274 1.95840 1.94710 2.07668 2.07663 2.12987 3.14097 -0.00149 -0.00078 3.13994 3.14158 -0.00119 0.00015 3.14057 -3.14157 -0.00004 -0.00013 3.14140 -2.10693 -0.00463 2.09750 1.03548 3.13778 -1.04328 -0.00013 3.14120 -3.14057 0.00076 0.00009 3.14130 -3.14144 -0.00023 -3.14156 0.00008 0.00030 -3.14125 3.14158 -0.00006 0.00036 -3.14127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000047 0.009733 0.002465 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.785544e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 6 6 7 8 8 9 9 10 10 11 11 13 12 12 12 7 7 8 9 12 10 14 11 15 13 16 13 17 1.8119 1.421 1.3908 1.4207 1.2559 1.483 1.4243 1.4252 1.5675 1.4082 1.0929 1.4046 1.0948 1.4102 1.0933 1.4126 1.0932 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 5 5 6 6 6 10 6 6 11 8 8 13 9 9 13 2 2 2 3 3 4 1 1 10 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 8 9 9 6 12 12 10 14 14 11 15 15 13 16 16 13 17 17 3 4 7 4 7 7 10 11 11 123.7381 116.9555 119.3063 124.347 117.6501 118.0029 120.2871 121.0646 118.6482 120.8194 118.633 120.5476 118.9986 120.6943 120.3071 118.5613 120.9875 120.4511 107.3055 106.5814 111.5733 107.3173 112.202 111.5555 118.9881 118.9847 122.0272 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 8 8 9 9 7 7 9 9 7 7 8 8 5 5 5 6 6 6 6 6 14 14 6 6 15 15 8 8 16 16 9 9 17 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 5 12 5 12 10 14 10 14 11 15 11 15 2 3 4 2 3 4 13 16 13 16 13 17 13 17 1 11 1 11 1 10 1 179.7441 -0.3202 -0.2782 179.6574 180.0111 -0.0894 0.034 179.9334 -180.0025 -0.0027 -0.0238 179.976 -120.6979 -0.2429 120.2148 59.3621 179.8171 -59.7252 -0.0232 179.9564 -179.9251 0.0545 0.0032 179.9713 -179.9967 -0.0285 -179.9858 0.0021 0.0345 -179.9775 179.9959 0.0079 0.0275 -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 0 204.5332095999999 AuxInfo=1/0/N:8,9,10,11,6,13,7,12,1,2,3,4,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:17ClFFFO1C3C3C3C3C3C3CC3HHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s2s3s4s7;s1s10s11;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.380956 0.000000 7.754795 2.185582 0.000000 7.762037 2.175146 2.175189 0.000000 6.696641 3.520530 2.867596 2.888612 0.000000 4.510432 2.768451 3.521532 3.533749 2.356641 0.000000 5.964687 2.385085 2.385166 2.401204 1.247621 1.454256 0.000000 3.999887 3.401470 4.605317 4.005556 3.228870 1.394765 2.467336 0.000000 3.999802 3.403098 3.994424 4.615283 3.229749 1.394916 2.467734 2.416001 0.000000 2.703205 4.403677 5.794082 5.330578 4.491654 2.415809 3.746381 1.394826 2.789666 0.000000 2.703104 4.405094 5.321591 5.802870 4.492438 2.416104 3.746815 2.789931 1.394923 2.416101 0.000000 6.869222 1.357201 1.357191 1.358868 2.377873 2.587110 1.521604 3.427908 3.429037 4.676880 4.677869 0.000000 1.720681 4.828108 6.093269 6.101670 5.005399 2.789750 4.244005 2.416092 2.416029 1.394929 1.394988 5.190387 0.000000 4.851669 3.575931 4.770000 3.669547 3.302655 2.161200 2.694533 1.087063 3.405148 2.148491 3.876951 3.476928 3.397139 0.000000 4.851507 3.578580 3.657882 4.779319 3.304114 2.161254 2.695076 3.405033 1.086968 3.876592 2.148432 3.478810 3.396998 4.310032 0.000000 2.866606 5.155022 6.674404 5.938527 5.300329 3.395437 4.611922 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0.01253 -0.00810 0.02861 -0.08322 0.03463 0.11735 -0.00442 0.03116 0.00201 -0.02210 -0.01229 -0.07485 -0.00454 0.00766 -0.31307 -0.04310 -0.04583 -0.30493 -0.06836 0.18540 -0.11096 -0.80369 -0.38674 0.04479 0.23157 -0.59812 0.12451 -0.82364 0.13625 0.32788 -0.29509 0.38061 -1.08505 -0.26298 0.46843 -0.82456 -1.26924 -0.14753 -1.86033 1.43792 1.47928 -0.34272 0.30099 0.00256 0.21608 0.38350 0.06364 1.17726 -0.55288 -0.20070 -0.01754 0.00840 3.03690 1.77733 -0.44821 -0.41593 -0.44814 0.00950 0.46335 0.55501 -0.59234 -0.62522 0.03606 0.31425 0.91516 -0.20203 0.39165 -0.42808 -0.07776 -0.82258 0.68002 0.86067 1.47315 -0.12112 -0.07823 1.45516 1.01810 0.20417 -0.89291 2.10443 -0.26352 -1.93328 2.36763 2.51787 -0.12597 -0.18464 0.05273 -0.14045 0.00133 0.09225 -0.02079 -0.26155 -0.06348 0.03730 0.07931 -0.06738 -0.14079 -0.01101 0.00649 0.07068 0.00062 0.01323 -0.00036 0.00109 -0.05359 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22404 0.97442 1.00987 1.08983 0.92283 1.78357 1.80378 1.80149 0.22820 0.22673 0.22752 0.68712 0.94229 0.90635 0.52592 0.94583 0.93811 1.13098 0.86125 1.03090 0.89669 1.36730 1.40406 1.16416 0.45745 0.49112 0.32235 1.13099 0.86125 1.03165 0.90033 1.29422 1.22049 1.41686 0.41721 0.36232 0.48995 1.13099 0.86125 1.03162 0.90052 1.29195 1.22165 1.41749 0.41638 0.36500 0.48965 1.13261 0.85902 0.98929 0.86622 1.34463 0.89639 1.10249 0.38278 0.31462 0.22082 1.17422 0.81397 0.75811 0.34662 0.89641 0.93712 0.83107 -0.12994 -0.20013 0.18560 1.17452 0.81373 0.79770 0.40480 0.95380 0.68599 0.86798 0.11840 0.20475 0.05569 1.17436 0.81402 0.75537 0.53606 0.92008 0.93843 0.77233 0.07339 0.14339 0.22559 1.17436 0.81402 0.75537 0.53620 0.92005 0.93958 0.77110 0.07312 0.14845 0.22106 1.17435 0.81407 0.75506 0.49776 0.91998 0.93612 0.77711 0.02068 0.07832 0.20790 1.17435 0.81407 0.75507 0.49784 0.92000 0.93487 0.77825 0.02096 0.07233 0.21366 1.17468 0.81382 0.82816 0.23212 0.81678 0.71836 0.82860 0.08601 0.06957 0.08629 1.17437 0.81399 0.75543 0.60964 0.80557 0.96861 0.82689 -0.05398 0.02935 0.23464 0.51676 0.22486 0.51680 0.22468 0.51414 0.22078 0.51414 0.22080 -2.2317 -0.0312 -0.5972 2.3104 -89.0565 -70.5738 -87.1770 -0.0915 -1.8363 -1.0446 -6.7874 11.6953 -4.9079 -0.0915 -1.8363 -1.0446 101.6948 0.9018 -1.8602 22.2723 0.0604 -0.9547 31.2428 -0.6755 4.7659 0.4704 -3434.4952 -344.8476 -360.2837 -3.3550 -58.7517 -2.3236 -2.1597 -66.8632 0.3808 -596.4216 -630.7710 -124.3538 -2.4775 -12.3781 -2.5364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.5332095999999 AuxInfo=1/0/N:8,9,10,11,6,13,7,12,1,2,3,4,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:17ClFFFO1C3C3C3C3C3C3CC3HHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s2s3s4s7;s1s10s11;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.021094 0.000000 8.356410 2.264845 0.000000 7.025576 2.278169 2.264745 0.000000 6.846863 3.410131 2.681606 3.406494 0.000000 4.622092 3.075788 3.811138 3.078344 2.424463 0.000000 6.102959 2.472742 2.457433 2.472211 1.255901 1.482951 0.000000 4.093888 3.051523 4.394040 3.062141 3.718886 1.424293 2.563967 0.000000 4.088868 4.406429 4.936623 4.404071 2.847184 1.425230 2.479225 2.459089 0.000000 2.783571 4.352140 5.801090 4.361387 4.880740 2.456580 3.840464 1.408218 2.832251 0.000000 2.785494 5.393628 6.223102 5.393025 4.251665 2.460766 3.785107 2.842231 1.404583 2.469208 0.000000 7.032471 1.421041 1.390806 1.420706 2.421051 2.615146 1.567496 3.016581 3.905596 4.424779 5.075321 0.000000 1.811903 5.347389 6.562091 5.351556 5.070609 2.810190 4.291306 2.428419 2.421881 1.410205 1.412602 5.259438 0.000000 4.940732 2.466154 4.036915 2.486085 4.079524 2.197634 2.827521 1.092933 3.458612 2.157163 3.935034 2.664310 3.413202 0.000000 4.961166 4.869695 4.985225 4.863501 2.493104 2.173758 2.646793 3.443751 1.094780 3.926853 2.175889 4.207365 3.423195 4.357172 0.000000 2.911462 4.815852 6.457963 4.828453 5.853975 3.451967 4.738195 2.179480 3.925427 1.093285 3.454803 5.067425 2.177154 2.490351 5.020090 0.000000 2.916326 6.408444 7.115517 6.405591 4.912845 3.456584 4.658103 3.935384 2.179269 3.455395 1.093248 6.046209 2.180819 5.028101 2.523876 4.350578 0.000000 1.8339921 0.3098558 0.2795284 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 4095 NPrTT= 21194 LenC2= 3663 LenP2D= 12716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.85D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1140.93064285657 -1140.83564212462 0.095000731957 -1141.11227784694 -0.276635722324 -1141.10571681676 0.006561030184 -1141.16849676626 -0.062779949501 -1141.18968427472 -0.021187508466 -1141.19014087856 -0.000456603837 -1141.19021081565 -0.000069937085 -1141.19021782857 -0.000007012929 -1141.19013923516 0.000078593416 -1141.19013925299 -0.000000017834 -1141.19013934717 -0.000000094176 -1141.19013947204 -0.000000124876 -1141.19013952661 -0.000000054562 -1141.19013952701 -0.000000000402 -1141.19013952713 -0.000000000119 -1141.19013952711 0.000000000021 -1141.19013952713 -0.000000000024 -1141.19013953 18 1.137882327703e+03 -4.423134164590e+03 1.280614302651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 402653184 MDV= 344986355 LenX= 344986355 LenY= 344964598 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.77999633e-01 -1.22931150e-02 -2.34936922e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 9 9 9 8 6 6 6 6 6 6 6 6 1 1 1 1 -0.042691975 -0.000543629 -0.008739410 -0.023280590 -0.001273587 -0.041193721 0.022756707 0.039106139 0.003692696 0.022266496 -0.037348320 0.009981708 0.010094112 0.000692667 0.009435669 -0.004828988 -0.000358558 -0.010563611 0.006792553 0.000386240 0.027458839 0.000695919 -0.010802884 0.000165595 0.000539259 0.010644384 -0.001122316 -0.003459392 -0.012563662 0.000861348 -0.003431432 0.012439504 -0.000653201 -0.009653410 -0.000772975 0.005813857 0.027039508 0.000394339 0.005237552 0.002458101 -0.004757913 0.000673571 0.002500833 0.004853813 0.000103091 -0.003908782 -0.003561481 -0.000366188 -0.003888919 0.003465921 -0.000785479 0.042691975 0.014611524 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1141.22188743547 -1141.22193097565 -0.000043540180 -1141.22193061809 0.000000357553 -1141.22193123964 -0.000000621548 -1141.22193127024 -0.000000030603 -1141.22193130677 -0.000000036530 -1141.22193130674 0.000000000028 -1141.22193130690 -0.000000000156 -1141.22193130690 0.000000000005 -1141.22193131 9 1.136916574980e+03 -4.390698035736e+03 1.265104676884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 402653184 MDV= 344986355 LenX= 344986355 LenY= 344964598 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.27350 -0.39323 1.09033 -1.93449 2.21353 0.48801 1.09854 0.00149 -1.33155 -0.34630 0.02269 0.20956 -0.41620 -0.02607 -0.63284 0.77641 -0.99054 -0.05972 0.00868 0.08506 -1.11062 0.08825 0.92776 1.43418 1.64511 0.30149 0.43595 -0.00713 -0.71652 0.53144 0.22250 2.75100 -1.04660 2.14927 2.48907 0.29396 0.00244 -0.16733 -0.00168 -0.00022 0.08987 -0.04494 -0.26639 -0.07738 0.04179 0.07028 -0.12600 -0.08110 0.02651 0.01631 0.08242 0.00515 0.00001 -0.01441 -0.00932 -0.05444 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22400 0.97478 1.01012 1.09230 0.92750 1.78208 1.80316 1.80207 0.22875 0.22710 0.22769 0.66216 0.93056 0.91109 0.55341 0.95310 0.96113 1.13104 0.86123 1.03081 0.91721 1.40959 1.37791 1.11727 0.50146 0.48140 0.33635 1.13103 0.86119 1.03462 0.90635 1.11120 1.39549 1.40316 0.31446 0.47433 0.49094 1.13104 0.86123 1.03088 0.91708 1.40745 1.19296 1.30435 0.50019 0.37364 0.44490 1.13259 0.85906 0.98401 0.86949 1.31277 1.08366 0.95391 0.39418 0.24723 0.32338 1.17433 0.81395 0.75361 0.44477 0.88730 0.91216 0.81797 -0.08468 -0.20958 0.18924 1.17457 0.81383 0.79378 0.35918 0.92353 0.83764 0.72436 0.08013 0.07595 0.16925 1.17441 0.81398 0.75779 0.57299 0.93327 0.91726 0.75071 0.05192 0.10440 0.19914 1.17441 0.81402 0.75893 0.55640 0.91993 0.93092 0.74856 0.05019 0.15874 0.20210 1.17437 0.81407 0.75400 0.52695 0.91210 0.92000 0.78760 -0.01269 0.12046 0.21434 1.17438 0.81408 0.75378 0.53635 0.93272 0.90366 0.78269 0.04783 0.05903 0.20126 1.17492 0.81361 0.81676 0.37132 0.78505 0.79696 0.69108 0.09555 0.08635 0.06833 1.17455 0.81394 0.75843 0.63852 0.76760 0.94032 0.81162 -0.03940 0.02005 0.21766 0.51200 0.21991 0.50807 0.20799 0.50958 0.22355 0.50977 0.22164 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl F F F O C C C C C C C C H H H H -0.014852 -0.164288 -0.122795 -0.163723 -0.160272 0.300923 0.047789 -0.275868 -0.314209 -0.211196 -0.205780 0.300072 -0.103294 0.268090 0.283943 0.266868 0.268590 0.00000 -1.26846021e+00 -1.41366414e-01 -7.73360076e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2241 -0.3593 -0.1966 3.2500 -89.6596 -77.0398 -81.5294 -3.0468 -1.3449 1.7157 -6.9167 5.7032 1.2135 -3.0468 -1.3449 1.7157 97.4091 9.1301 -0.3424 13.6946 4.9034 -1.3119 37.0294 5.1661 -4.0745 -9.3882 -3586.4382 -524.1049 -205.6391 10.7875 -31.5162 21.4090 -51.6334 -14.1103 -70.4340 -657.2059 -619.7573 -125.5290 -15.2042 -17.7613 15.2007 0 -1141.2219313 5.475E-9 6.703E-5 -5.1423941,4.2401601,0.902234,-2.2652012,-0.9998833,1.2755548 C01 [X(C8H4Cl1F3O1)] -1.2684602 -0.1413664 -0.077336 @ -0.000068225 -0.000003717 -0.000009566 0.000083985 -0.000022045 0.000013501 0.000039477 -0.000057634 -0.000009558 0.000026608 0.000014196 -0.000004879 0.000077907 0.000123590 0.000067125 0.000207280 -0.000036050 0.000043896 -0.000184630 -0.000099185 -0.000009972 -0.000140126 -0.000034658 -0.000028039 -0.000177960 0.000071677 -0.000017571 0.000020345 0.000000092 -0.000005733 0.000098162 0.000020758 0.000024008 -0.000053625 0.000046916 -0.000065304 0.000102054 -0.000049271 -0.000009281 -0.000033643 -0.000003534 0.000006856 0.000019009 -0.000007493 -0.000001496 -0.000004921 0.000009420 0.000003509 -0.000011697 0.000026939 0.000002503 204.5332095999999 AuxInfo=1/0/N:8,9,10,11,6,13,7,12,1,2,3,4,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:17ClFFFO1C3C3C3C3C3C3CC3HHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s2s3s4s7;s1s10s11;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000067578 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H4ClF3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.5332095999999 0 1 AuxInfo=1/0/N:8,9,10,11,6,13,7,12,1,2,3,4,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:17ClFFFO1C3C3C3C3C3C3CC3HHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s2s3s4s7;s1s10s11;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23987.inp" -scrdir="/scratch/" chk=000067578-Freq.chk nprocshared=4 mem=3GB #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 000067578 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 19 19 19 16 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 0 0 0 0 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 (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| 0.000176 0.000071 0.019531 0.005824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.018520e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 847.4548099210 146 340 146 52 52 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.5332095999999 AuxInfo=1/0/N:8,9,10,11,6,13,7,12,1,2,3,4,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:17ClFFFO1C3C3C3C3C3C3CC3HHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s2s3s4s7;s1s10s11;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.021095 0.000000 8.356410 2.264845 0.000000 7.025575 2.278169 2.264746 0.000000 6.846863 3.410131 2.681606 3.406494 0.000000 4.622092 3.075789 3.811139 3.078344 2.424463 0.000000 6.102959 2.472742 2.457434 2.472211 1.255902 1.482951 0.000000 4.093888 3.051523 4.394040 3.062140 3.718887 1.424293 2.563966 0.000000 4.088868 4.406430 4.936624 4.404071 2.847185 1.425229 2.479225 2.459089 0.000000 2.783572 4.352140 5.801090 4.361387 4.880740 2.456580 3.840463 1.408218 2.832251 0.000000 2.785494 5.393628 6.223102 5.393024 4.251665 2.460765 3.785106 2.842231 1.404583 2.469208 0.000000 7.032471 1.421042 1.390807 1.420706 2.421051 2.615146 1.567497 3.016581 3.905596 4.424779 5.075321 0.000000 1.811903 5.347389 6.562091 5.351555 5.070610 2.810189 4.291305 2.428419 2.421881 1.410205 1.412602 5.259437 0.000000 4.940732 2.466154 4.036916 2.486085 4.079524 2.197634 2.827521 1.092933 3.458612 2.157162 3.935034 2.664311 3.413202 0.000000 4.961166 4.869695 4.985225 4.863500 2.493104 2.173757 2.646793 3.443751 1.094780 3.926853 2.175889 4.207365 3.423195 4.357172 0.000000 2.911462 4.815852 6.457963 4.828453 5.853975 3.451967 4.738194 2.179480 3.925427 1.093285 3.454804 5.067425 2.177154 2.490351 5.020090 0.000000 2.916326 6.408445 7.115517 6.405590 4.912846 3.456584 4.658103 3.935384 2.179270 3.455395 1.093248 6.046209 2.180819 5.028102 2.523877 4.350578 0.000000 C8H4ClF3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.5332095999999 AuxInfo=1/0/N:8,9,10,11,6,13,7,12,1,2,3,4,5/E:(1,2)(3,4)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,13.1/rA:17ClFFFO1C3C3C3C3C3C3CC3HHHH/rB:;;;;;s5s6;s6;s6;s8;s9;s2s3s4s7;s1s10s11;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 1.8339918 0.3098558 0.2795284 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= 4095 NPrTT= 21194 LenC2= 3663 LenP2D= 12716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.85D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1140.95856024819 -1140.77991975810 0.178640490088 -1141.13213337342 -0.352213615318 -1141.13102104240 0.001112331017 -1141.17152707578 -0.040506033372 -1141.22143926095 -0.049912185170 -1141.22183633809 -0.000397077142 -1141.22191584767 -0.000079509582 -1141.22193229062 -0.000016442946 -1141.22193311288 -0.000000822260 -1141.22195247946 -0.000019366583 -1141.22195249670 -0.000000017236 -1141.22195240141 0.000000095282 -1141.22195264520 -0.000000243790 -1141.22195266032 -0.000000015120 -1141.22195266086 -0.000000000535 -1141.22195266091 -0.000000000049 -1141.22195266091 -0.000000000005 -1141.22195266 18 1.136916315014e+03 -4.390697195562e+03 1.265104117967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255254. IVT= 84520 IEndB= 84520 NGot= 402653184 MDV= 344986119 LenX= 344986119 LenY= 344964362 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= 10731 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176080. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.05D-15 1.85D-09 XBig12= 5.06D+02 1.92D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.05D-15 1.85D-09 XBig12= 1.15D+02 1.94D+00. 51 vectors produced by pass 2 Test12= 9.05D-15 1.85D-09 XBig12= 6.62D-01 1.76D-01. 51 vectors produced by pass 3 Test12= 9.05D-15 1.85D-09 XBig12= 1.48D-03 6.48D-03. 50 vectors produced by pass 4 Test12= 9.05D-15 1.85D-09 XBig12= 3.23D-07 5.75D-05. 14 vectors produced by pass 5 Test12= 9.05D-15 1.85D-09 XBig12= 4.69D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 9.05D-15 1.85D-09 XBig12= 1.94D-14 3.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 271 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.007 15.678 97.640 -0.090 0.056 44.585 337.327 59.120 220.313 -0.293 0.122 70.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT516.600S Thu Jun 1 20:47:26 2017 -100.73374 -24.32546 -24.32545 -24.32513 -18.80729 -10.17015 -10.04361 -10.00686 -9.96544 -9.95891 -9.95506 -9.95485 -9.95471 -9.21272 -7.03850 -7.02499 -7.02412 -1.21205 -1.13642 -1.13235 -1.00488 -0.84628 -0.80067 -0.73323 -0.72615 -0.68728 -0.60895 -0.60036 -0.56635 -0.54000 -0.53800 -0.51939 -0.46997 -0.45707 -0.43632 -0.42415 -0.41894 -0.41552 -0.40860 -0.40497 -0.38246 -0.38162 -0.37469 -0.37077 -0.36665 -0.36486 -0.34940 -0.31952 -0.29668 -0.27474 -0.25818 -0.25629 -0.14671 -0.08274 -0.05815 -0.03981 0.01436 0.03195 0.03996 0.07692 0.08671 0.11787 0.12129 0.12516 0.13317 0.15581 0.17142 0.18918 0.21550 0.23047 0.23745 0.26022 0.26550 0.27262 0.28812 0.30546 0.32018 0.32269 0.32881 0.33926 0.35372 0.35422 0.36884 0.38064 0.38389 0.38666 0.40883 0.42473 0.42551 0.46504 0.47668 0.49019 0.53766 0.57689 0.58926 0.59668 0.62211 0.65956 0.67356 0.68878 0.69887 0.70972 0.75173 0.77330 0.77608 0.79610 0.81125 0.85389 0.89576 0.91349 0.92187 0.94229 0.94499 0.95537 1.00598 1.02132 1.06587 1.06921 1.09383 1.13011 1.14574 1.16928 1.24757 1.30716 1.42759 1.62812 1.74317 1.87342 2.15677 5.84482 5.87774 5.87926 8.77918 22.18758 22.36519 22.43901 22.52390 22.53100 22.62571 22.66022 22.73025 41.49423 52.87295 52.93338 53.03568 217.68132 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl F F F O C C C C C C C C H H H H -0.014895 -0.164266 -0.122781 -0.163696 -0.160269 0.300323 0.048045 -0.275379 -0.314338 -0.211180 -0.205788 0.299917 -0.103218 0.268086 0.283980 0.266868 0.268592 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl F F F O C C C C C C C C -0.014895 -0.164266 -0.122781 -0.163696 -0.160269 0.300323 0.048045 -0.007292 -0.030359 0.055688 0.062804 0.299917 -0.103218 0.00000 -1.26165817e+00 -2.07379438e-01 -6.21482690e-05 1.66007225e+02 1.56781757e+01 9.76401150e+01 -8.97807458e-02 5.62057704e-02 4.45852746e+01 -4.5641 -3.0670 0.0024 0.0027 0.0031 4.7761 41.5792 60.8233 85.3480 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 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 41.5454 60.8138 85.3477 112.2589 200.4671 209.6477 259.4781 272.7017 306.8948 351.7505 403.0014 403.6615 442.0163 484.7577 491.5672 563.4744 621.5598 638.2870 679.0452 719.0791 742.7692 825.5510 851.1441 893.7563 957.2554 990.1018 996.2848 1000.6371 1056.8258 1076.5315 1122.0429 1132.4776 1200.5307 1274.7434 1308.4463 1374.9474 1408.9710 1477.1679 1564.0482 1591.6491 1614.2649 3157.7308 3168.4997 3179.2057 3187.6578 8.5048 6.9819 11.3503 14.4055 12.5734 11.7590 18.5078 8.0838 6.3443 12.7730 12.9007 2.8691 9.5762 3.8363 11.3301 9.8964 7.3280 14.7569 4.9512 8.0937 3.9285 1.3474 1.5407 8.4953 1.5527 1.5732 3.6106 3.9315 9.7558 3.2433 1.3563 6.0532 1.1684 4.8786 1.2982 5.0112 3.9801 2.2923 7.7052 6.5508 9.7672 1.0893 1.0893 1.0970 1.0973 0.0086 0.0152 0.0487 0.1070 0.2977 0.3045 0.7342 0.3542 0.3521 0.9311 1.2345 0.2754 1.1024 0.5311 1.6131 1.8513 1.6680 3.5422 1.3451 2.4658 1.2770 0.5410 0.6576 3.9982 0.8383 0.9086 2.1115 2.3193 6.4198 2.2146 1.0061 4.5740 0.9922 4.6707 1.3095 5.5817 4.6554 2.9470 11.1053 9.7777 14.9957 6.3997 6.4434 6.5327 6.5695 0.0002 0.0025 3.3313 0.5374 2.6820 6.1432 1.9059 0.0420 1.7847 1.9311 12.6710 0.0277 0.0010 20.7171 8.8208 38.9480 0.8903 7.1003 15.3498 5.3074 32.8075 2.2552 24.1030 154.4559 38.2465 30.6329 184.9749 17.2092 97.3017 157.7277 5.4791 242.4689 0.6800 31.3103 0.3399 12.4330 21.7165 27.0790 76.2078 305.5781 59.9997 0.4898 0.2700 1.5719 0.7031 17 9 9 9 8 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.15 0.21 0.00 0.01 0.00 0.00 0.30 -0.22 0.00 0.01 0.00 0.00 -0.27 0.00 0.00 -0.13 0.00 0.00 -0.15 0.00 0.00 -0.30 0.00 0.00 0.07 0.00 0.00 -0.24 0.00 0.00 0.15 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 0.18 0.00 0.00 -0.36 0.00 0.00 0.33 0.00 0.00 -0.08 -0.11 -0.19 0.16 0.00 0.00 -0.22 0.12 0.20 0.16 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.18 0.00 0.00 0.24 0.00 0.00 -0.21 0.00 0.00 0.24 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.34 0.00 0.00 0.40 0.00 0.00 -0.38 0.00 0.00 0.41 0.00 0.00 0.26 -0.04 -0.06 0.08 0.00 0.00 -0.06 0.05 0.06 0.08 0.00 0.00 0.46 0.00 0.00 -0.25 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