Gaussian 09 GINC-KIMIK2026 CBGUSER 000249687 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 237.14240319999988 0 1 AuxInfo=1/0/N:17,16,13,11,14,12,18,15,7,6,9,8,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24FO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s8;s7;s9;s5s12;s11s15;s13;s1s14s17;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13480.inp" -scrdir="/scratch/" chk=000249687.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000249687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 10 5 5 15 7 8 11 9 13 10 12 10 14 16 19 15 20 17 21 18 22 16 23 18 24 1.3325 1.1993 1.2204 1.2186 1.4785 1.4763 1.4314 1.3865 1.4303 1.3848 1.5047 1.3782 1.5145 1.3769 1.4052 1.0891 1.4161 1.0978 1.4102 1.0897 1.4144 1.0923 1.4003 1.0983 1.3917 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 4 7 7 8 6 6 9 6 6 10 7 7 10 2 2 8 6 6 16 8 8 15 7 7 17 9 9 18 5 5 12 11 11 15 13 13 18 1 1 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 15 15 8 11 11 9 13 13 10 12 12 10 14 14 8 9 9 16 19 19 15 20 20 17 21 21 18 22 22 12 16 16 15 23 23 18 24 24 14 17 17 125.0945 117.3356 117.5699 108.5536 130.6787 120.7677 108.4032 130.7555 120.8413 109.4692 121.3704 129.1604 109.3219 121.6902 128.9879 128.088 127.6599 104.2521 118.3927 121.4226 120.1847 117.2446 122.18 120.5754 118.6305 121.4 119.9696 115.9989 122.0046 121.9964 118.9112 119.2019 121.8869 120.3378 120.2104 119.4518 119.019 119.9287 121.0523 117.6818 118.4981 123.8202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 3 4 4 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 6 6 12 12 6 6 10 10 7 7 14 14 7 7 10 10 6 6 19 19 8 8 20 20 7 7 21 21 9 9 22 22 5 5 12 12 13 13 24 24 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 12 16 12 16 9 13 9 13 10 12 10 12 16 19 16 19 10 14 10 14 17 21 17 21 2 9 2 9 15 20 15 20 2 8 2 8 18 22 18 22 15 23 15 23 5 16 5 16 18 24 18 24 1 17 1 17 11 23 11 23 1 14 1 14 -179.9992 0.0015 0.0231 -179.9762 0.0003 179.9937 -179.9924 0.001 0.012 -179.9906 -179.9945 0.003 179.9893 -0.0101 -0.0027 179.9979 -0.0124 179.9925 179.9934 -0.0017 -179.9915 0.0081 0.0012 -179.9992 -179.9882 -0.0187 0.0146 179.984 -0.0014 -179.997 179.9955 -0.0001 179.9886 0.019 -0.0168 -179.9864 0.0007 179.9966 -179.9934 0.0026 0.001 -179.9973 -179.9996 0.0021 -179.9996 -0.0003 -0.004 179.9953 0.0002 179.9985 -179.9994 -0.0011 179.9996 0.0008 0.0037 -179.9951 179.9999 -0.0019 0.0006 179.9988 179.9999 -0.0013 0.0017 -179.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38622 LenC2= 6359 LenP2D= 21793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.10D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00654 0.00849 0.01444 0.01574 0.01624 0.01676 0.01714 0.01795 0.02003 0.02006 0.02051 0.02066 0.02075 0.02134 0.02136 0.02160 0.02178 0.02183 0.02216 0.04441 0.09794 0.14514 0.15768 0.15952 0.16000 0.16004 0.16033 0.18548 0.22369 0.22466 0.22568 0.24307 0.24601 0.24882 0.24980 0.24997 0.25000 0.25001 0.25036 0.25989 0.29563 0.30831 0.32428 0.33876 0.33925 0.34381 0.34546 0.34650 0.34882 0.35172 0.36194 0.38745 0.40503 0.41203 0.42628 0.43377 0.44695 0.45341 0.46103 0.46981 0.48494 0.48905 0.51424 0.73379 0.95606 1.03591 RFO step: Lambda=-6.63459186D-06. 1 2 3 0.00131558 0.00000200 0.00000000 0.00000321 0.00000289 0.00000289 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.65496 2.37851 2.44258 2.44021 2.80511 2.80423 2.70333 2.66128 2.69916 2.66049 2.84909 2.64228 2.84898 2.64949 2.67349 2.06840 2.67816 2.06583 2.67954 2.06871 2.66537 2.06671 2.67328 2.06600 2.66354 2.06704 2.16564 2.05982 2.05772 1.89439 2.29292 2.09587 1.89261 2.29384 2.09674 1.90201 2.13103 2.25014 1.90491 2.13192 2.24636 2.22708 2.22523 1.83085 2.07311 2.12026 2.08982 2.03719 2.13515 2.11085 2.07310 2.12262 2.08746 2.02792 2.13184 2.12343 2.07502 2.07021 2.13796 2.09121 2.12138 2.07059 2.08191 2.12030 2.08098 2.06734 2.06106 2.15479 3.14116 -0.00037 0.00045 -3.14108 -0.00003 3.14080 -3.14080 0.00003 0.00162 -3.14054 -3.14068 0.00034 3.14059 -0.00068 -0.00010 -3.14138 -0.00157 3.14063 3.14068 -0.00031 -3.14065 0.00064 0.00011 3.14140 -3.13682 -0.00249 0.00540 3.13972 -0.00031 -3.14150 3.14059 -0.00060 3.13681 0.00248 -0.00544 -3.13977 0.00027 3.14147 -3.14059 0.00062 -0.00014 -3.14149 3.14115 -0.00021 -3.14146 0.00006 -0.00026 3.14126 0.00010 3.14151 -3.14119 0.00022 3.14142 -0.00005 0.00022 -3.14125 -3.14150 -0.00014 0.00016 3.14152 3.14158 -0.00014 0.00016 -3.14155 -0.00053 -0.00085 -0.00047 -0.00054 -0.00077 -0.00011 -0.00007 -0.00029 -0.00005 -0.00028 -0.00012 -0.00023 -0.00009 -0.00032 -0.00017 -0.00011 -0.00026 0.00010 -0.00024 -0.00012 -0.00010 -0.00004 -0.00026 0.00008 -0.00019 -0.00005 0.00077 -0.00028 -0.00048 0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00009 0.00006 0.00002 -0.00001 0.00000 0.00002 -0.00011 0.00003 0.00008 -0.00013 0.00000 0.00013 -0.00005 0.00000 0.00005 -0.00006 -0.00004 0.00010 -0.00007 -0.00005 0.00012 0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00010 -0.00006 -0.00006 -0.00002 0.00005 0.00003 0.00001 -0.00001 0.00010 0.00006 0.00006 0.00002 -0.00005 -0.00003 -0.00001 0.00001 -0.00013 0.00015 -0.00018 0.00011 0.00002 0.00000 0.00007 0.00004 0.00013 -0.00015 0.00018 -0.00011 -0.00002 0.00000 -0.00007 -0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00121 -0.00075 -0.00097 -0.00108 -0.00027 -0.00026 -0.00033 -0.00071 -0.00008 -0.00065 -0.00057 -0.00015 -0.00069 -0.00066 -0.00023 -0.00032 -0.00075 0.00008 -0.00057 -0.00037 -0.00031 -0.00020 -0.00068 0.00006 -0.00043 -0.00020 0.00179 -0.00057 -0.00124 -0.00001 -0.00019 0.00019 -0.00001 -0.00005 0.00006 -0.00012 0.00015 -0.00003 -0.00019 0.00021 -0.00002 -0.00033 -0.00003 0.00033 -0.00007 -0.00026 0.00033 -0.00082 0.00034 0.00048 -0.00001 0.00002 -0.00002 -0.00060 0.00013 0.00047 -0.00060 -0.00045 0.00105 -0.00051 0.00017 0.00034 -0.00029 -0.00029 0.00058 -0.00024 -0.00039 0.00063 0.00022 0.00014 -0.00028 -0.00037 0.00003 0.00079 -0.00078 -0.00003 -0.00161 -0.00104 -0.00090 -0.00033 0.00100 0.00068 0.00010 -0.00021 0.00156 0.00096 0.00090 0.00030 -0.00094 -0.00064 -0.00011 0.00019 -0.00466 0.00247 -0.00528 0.00185 0.00030 -0.00011 0.00100 0.00059 0.00466 -0.00246 0.00531 -0.00180 -0.00026 0.00012 -0.00099 -0.00061 0.00013 -0.00010 0.00044 0.00021 -0.00015 -0.00006 0.00025 0.00034 -0.00010 0.00008 -0.00040 -0.00022 0.00017 0.00005 -0.00022 -0.00034 -0.00006 0.00016 -0.00015 0.00007 0.00001 0.00014 -0.00016 -0.00004 -0.00005 -0.00025 0.00002 0.00005 -0.00105 0.00002 0.00019 0.00006 0.00004 0.00001 0.00026 -0.00024 0.00049 0.00006 -0.00004 0.00003 0.00031 0.00013 0.00019 0.00006 0.00022 0.00005 0.00012 0.00010 0.00001 0.00003 0.00047 -0.00025 -0.00022 0.00002 0.00004 -0.00007 0.00002 -0.00012 0.00010 0.00009 -0.00018 0.00009 0.00009 -0.00018 0.00008 0.00024 -0.00002 -0.00022 0.00001 0.00011 -0.00012 0.00055 -0.00014 -0.00040 -0.00002 -0.00012 0.00014 0.00023 -0.00012 -0.00012 0.00022 0.00045 -0.00067 0.00035 -0.00025 -0.00010 0.00007 -0.00006 -0.00002 0.00001 0.00021 -0.00021 0.00017 0.00018 -0.00014 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00013 0.00002 -0.00013 0.00002 0.00001 0.00002 0.00000 0.00001 0.00013 -0.00002 0.00013 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00125 -0.00100 -0.00095 -0.00103 -0.00132 -0.00023 -0.00014 -0.00065 -0.00005 -0.00063 -0.00031 -0.00039 -0.00021 -0.00060 -0.00027 -0.00029 -0.00044 0.00021 -0.00039 -0.00031 -0.00009 -0.00015 -0.00056 0.00016 -0.00042 -0.00017 0.00227 -0.00081 -0.00146 0.00002 -0.00015 0.00013 0.00001 -0.00017 0.00016 -0.00004 -0.00002 0.00006 -0.00010 0.00004 0.00007 -0.00007 -0.00002 0.00012 -0.00005 -0.00016 0.00021 -0.00027 0.00020 0.00008 -0.00003 -0.00010 0.00012 -0.00037 0.00001 0.00035 -0.00038 0.00000 0.00038 -0.00016 -0.00008 0.00024 -0.00021 -0.00035 0.00056 -0.00023 -0.00018 0.00041 0.00039 0.00032 -0.00041 -0.00049 0.00003 0.00079 -0.00079 -0.00003 -0.00162 -0.00105 -0.00091 -0.00034 0.00100 0.00068 0.00011 -0.00021 0.00157 0.00097 0.00091 0.00031 -0.00094 -0.00064 -0.00011 0.00019 -0.00478 0.00249 -0.00540 0.00187 0.00031 -0.00009 0.00100 0.00060 0.00479 -0.00247 0.00544 -0.00182 -0.00027 0.00012 -0.00100 -0.00062 0.00013 -0.00010 0.00044 0.00021 -0.00014 -0.00006 0.00026 0.00033 -0.00010 0.00008 -0.00040 -0.00022 0.00016 0.00005 -0.00022 -0.00034 -0.00008 0.00014 -0.00016 0.00007 0.00002 0.00014 -0.00016 -0.00004 2.65370 2.37751 2.44163 2.43918 2.80379 2.80400 2.70320 2.66063 2.69911 2.65986 2.84878 2.64189 2.84877 2.64889 2.67323 2.06811 2.67772 2.06604 2.67916 2.06839 2.66528 2.06656 2.67273 2.06616 2.66312 2.06687 2.16791 2.05901 2.05627 1.89441 2.29277 2.09600 1.89262 2.29366 2.09690 1.90197 2.13101 2.25020 1.90480 2.13195 2.24643 2.22701 2.22521 1.83097 2.07305 2.12010 2.09003 2.03692 2.13534 2.11092 2.07307 2.12253 2.08759 2.02755 2.13185 2.12379 2.07464 2.07021 2.13834 2.09105 2.12131 2.07083 2.08169 2.11995 2.08154 2.06711 2.06088 2.15520 3.14155 -0.00005 0.00003 -3.14156 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000847 0.000175 0.006381 0.001316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.768033e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 10 5 5 15 7 8 11 9 13 10 12 10 14 16 19 15 20 17 21 18 22 16 23 18 24 1.4049 1.2587 1.2926 1.2913 1.4844 1.4839 1.4305 1.4083 1.4283 1.4079 1.5077 1.3982 1.5076 1.4021 1.4148 1.0945 1.4172 1.0932 1.418 1.0947 1.4105 1.0937 1.4146 1.0933 1.4095 1.0938 -DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 4 7 7 8 6 6 9 6 6 10 7 7 10 2 2 8 6 6 16 8 8 15 7 7 17 9 9 18 5 5 12 11 11 15 13 13 18 1 1 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 15 15 8 11 11 9 13 13 10 12 12 10 14 14 8 9 9 16 19 19 15 20 20 17 21 21 18 22 22 12 16 16 15 23 23 18 24 24 14 17 17 124.0821 118.0192 117.8988 108.5408 131.3746 120.0845 108.4385 131.4273 120.1342 108.9774 122.0988 128.9238 109.1431 122.15 128.7069 127.6021 127.4964 104.9 118.7803 121.4821 119.7376 116.7227 122.3348 120.9425 118.7798 121.6174 119.6028 116.191 122.1452 121.6637 118.8899 118.6142 122.4959 119.8177 121.5462 118.636 119.2846 121.484 119.2315 118.4497 118.0898 123.4605 -DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 4 4 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 6 6 12 12 6 6 10 10 7 7 14 14 7 7 10 10 6 6 19 19 8 8 20 20 7 7 21 21 9 9 22 22 5 5 12 12 13 13 24 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 15 15 15 15 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 12 16 12 16 9 13 9 13 10 12 10 12 16 19 16 19 10 14 10 14 17 21 17 21 2 9 2 9 15 20 15 20 2 8 2 8 18 22 18 22 15 23 15 23 5 16 5 16 18 24 18 24 1 17 1 17 11 23 11 23 1 14 1 179.975 -0.0211 0.0257 -179.9705 -0.0017 179.9548 -179.9549 0.0016 0.0929 -179.9398 -179.9478 0.0195 -180.0574 -0.0392 -0.006 -179.9878 -0.0902 179.9447 179.9475 -0.0176 180.0541 0.0367 0.0064 179.989 180.2737 -0.1429 0.3093 179.8927 -0.0179 -179.9949 179.9424 -0.0346 -180.2739 0.1421 -0.3118 -179.8958 0.0153 179.9931 -179.9425 0.0353 -0.0078 180.0057 179.9744 -0.0122 180.0076 0.0036 -0.015 179.981 0.0058 -180.0046 -179.9772 0.0125 179.9904 -0.0026 0.0125 -179.9806 -179.9948 -0.0079 0.0092 -180.0039 -180.0009 -0.0079 0.0092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.14240319999988 AuxInfo=1/0/N:17,16,13,11,14,12,18,15,7,6,9,8,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24FO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s8;s7;s9;s5s12;s11s15;s13;s1s14s17;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 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AuxInfo=1/0/N:17,16,13,11,14,12,18,15,7,6,9,8,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24FO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s8;s7;s9;s5s12;s11s15;s13;s1s14s17;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.514568 0.000000 10.631642 6.802162 0.000000 10.208860 5.477001 2.282284 0.000000 9.765146 5.589557 1.292560 1.291304 0.000000 5.649186 3.610371 5.007247 5.027923 4.280439 0.000000 4.189986 3.610029 6.490943 6.402608 5.739908 1.483937 0.000000 6.052861 2.484567 4.779412 4.170811 3.758991 1.430543 2.366128 0.000000 3.674123 2.483394 7.093272 6.534833 6.138476 2.362834 1.428333 2.390585 0.000000 5.034357 1.258653 6.219333 5.295321 5.115741 2.392131 2.392768 1.507674 1.507613 0.000000 6.793600 4.885532 4.185563 4.826856 3.795658 1.408286 2.635902 2.459570 3.746177 3.727231 0.000000 7.436829 3.155470 3.658050 2.775104 2.498940 2.475335 3.703178 1.398234 3.764265 2.622422 2.879682 0.000000 3.711408 4.884107 7.482617 7.663396 6.883554 2.636074 1.407873 3.749177 2.457907 3.727425 3.346332 5.039422 0.000000 2.418939 3.151977 8.494711 7.863019 7.525107 3.704399 2.477337 3.767253 1.402052 2.623406 5.040996 5.111950 2.881369 0.000000 8.314739 4.544180 2.382608 2.380065 1.484401 2.796203 4.257276 2.397023 4.726357 3.852874 2.448073 1.417221 5.406582 6.124992 0.000000 8.058219 5.259256 2.770922 3.651084 2.493185 2.429663 3.868559 2.806522 4.739528 4.295931 1.414752 2.482720 4.737021 6.115325 1.414641 0.000000 2.413572 5.257783 8.828640 8.833954 8.151556 3.871420 2.432060 4.744668 2.807611 4.297692 4.740134 6.116291 1.417954 2.483597 6.667168 6.110590 0.000000 1.404942 4.532339 9.235942 8.887574 8.393209 4.245949 2.785216 4.717616 2.387625 3.843050 5.395802 6.112671 2.439764 1.410453 6.933009 6.653291 1.409486 0.000000 6.870992 5.795505 4.831425 5.788646 4.668007 2.188901 2.966221 3.462394 4.292700 4.580396 1.094550 3.974169 3.199866 5.442550 3.438620 2.176185 4.611590 5.520613 0.000000 7.959929 3.020589 4.003552 2.457128 2.720670 3.476373 4.551456 2.187522 4.322609 2.940779 3.972774 1.093193 5.936222 5.560390 2.190162 3.470448 6.898042 6.710231 5.067200 0.000000 4.588666 5.796113 7.378696 7.883984 6.960913 2.969133 2.190081 4.298044 3.461479 4.582250 3.202699 5.443456 1.094713 3.975990 5.533287 4.611202 2.177744 3.430793 2.704452 6.435610 0.000000 2.671249 3.011317 9.100213 8.217398 8.039971 4.549828 3.476952 4.320967 2.189415 2.937415 5.935211 5.556126 3.974982 1.093657 6.717984 6.893993 3.473512 2.192016 6.433013 5.809654 5.069554 0.000000 8.983777 6.342265 2.404825 3.954265 2.671663 3.434049 4.807792 3.898915 5.781556 5.389039 2.194364 3.454471 5.509137 7.138354 2.163069 1.093281 6.916973 7.583212 2.529739 4.347613 5.200496 7.952402 0.000000 2.620704 6.341445 9.672804 9.822321 9.076574 4.810549 3.436270 5.786874 3.900661 5.391321 5.511894 7.139348 2.197069 3.456544 7.596744 6.916574 1.093831 2.165386 5.200492 7.956471 2.530061 4.352822 7.633615 0.000000 1.2488594 0.2022681 0.1740747 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= 184 184 184 184 184 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38622 LenC2= 6338 LenP2D= 21635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.18D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -877.751391473563 -877.185602225244 0.565789248320 -875.836356425662 1.349245799582 -877.922356649846 -2.086000224183 -878.047271579881 -0.124914930036 -878.052483817301 -0.005212237420 -878.086988309234 -0.034504491933 -878.095207622915 -0.008219313681 -878.096440643977 -0.001233021062 -878.096502301599 -0.000061657621 -878.096515188242 -0.000012886643 -878.096517259307 -0.000002071065 -878.096427625497 0.000089633809 -878.096420637526 0.000006987971 -878.096428920893 -0.000008283366 -878.096429224720 -0.000000303827 -878.096429281234 -0.000000056514 -878.096429317213 -0.000000035979 -878.096429321218 -0.000000004005 -878.096429321739 -0.000000000521 -878.096429321778 -0.000000000040 -878.096429321783 -0.000000000005 -878.096429322 22 8.753154154607e+02 -4.410974257053e+03 1.479055172607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61985296e+00 1.77768942e+00 -3.67970689e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.056426097 -0.011992314 0.000009755 0.001629721 -0.088839218 -0.000012107 0.058251235 0.077745485 0.000026873 0.027599099 -0.094204561 -0.000005103 -0.069267984 0.014459695 -0.000037057 -0.010527747 -0.012536717 0.000004427 0.011035828 -0.013097154 0.000002083 -0.009143729 0.009045261 -0.000032384 0.015795631 0.007148218 -0.000036257 -0.004518894 0.083693483 0.000070264 0.002607296 0.008156021 -0.000001233 0.015930752 -0.009356874 -0.000005663 -0.004022496 0.009993604 0.000000652 -0.010711861 -0.002419555 -0.000003917 -0.011523829 -0.004466393 0.000017279 0.009461950 0.012696679 0.000003711 0.003253844 0.012545387 0.000000220 0.037300207 -0.002462980 -0.000004359 -0.000499908 0.003493560 0.000001142 -0.000542861 0.002426478 0.000001420 0.000375560 0.003418482 0.000000566 -0.002029755 -0.000506577 0.000001494 -0.000535047 -0.003579799 -0.000001226 -0.003490915 -0.001360211 -0.000000582 0.094204561 0.025286742 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -878.119443021330 -878.119569816537 -0.000126795207 -878.119566841808 0.000002974729 -878.119570658451 -0.000003816642 -878.119570982260 -0.000000323809 -878.119499774692 0.000071207568 -878.119499461907 0.000000312785 -878.119499746558 -0.000000284651 -878.119499752577 -0.000000006019 -878.119499975327 -0.000000222751 -878.119499985424 -0.000000010097 -878.119499985644 -0.000000000220 -878.119499985721 -0.000000000077 -878.119499985681 0.000000000040 -878.119499986 14 8.741529627373e+02 -4.376890297308e+03 1.462780512260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.302166 -18.810227 -18.809836 -18.793052 -14.221209 -10.027337 -10.023905 -9.994637 -9.970622 -9.963125 -9.962867 -9.960845 -9.959620 -9.958300 -9.958243 -9.957372 -9.956915 -9.956310 -1.131801 -1.119051 -0.984350 -0.963811 -0.858653 -0.828703 -0.785531 -0.745841 -0.728881 -0.720525 -0.659400 -0.650776 -0.596534 -0.587081 -0.563235 -0.540503 -0.509373 -0.498799 -0.487196 -0.478848 -0.473425 -0.456879 -0.444752 -0.437663 -0.436281 -0.428525 -0.427847 -0.410991 -0.409238 -0.402395 -0.377241 -0.363956 -0.363185 -0.352848 -0.351404 -0.339603 -0.297479 -0.281995 -0.277220 -0.273895 -0.267140 -0.248136 -0.242649 -0.238077 -0.158420 -0.143757 -0.096609 -0.076940 -0.038144 -0.020267 0.020645 0.043427 0.070761 0.076145 0.081331 0.090131 0.093622 0.108475 0.117156 0.126039 0.133158 0.142489 0.149602 0.158304 0.173033 0.178900 0.200589 0.206768 0.217856 0.228012 0.240369 0.245648 0.252750 0.254027 0.260893 0.262411 0.275820 0.282872 0.284937 0.299770 0.304397 0.311953 0.321347 0.335172 0.342405 0.342671 0.343990 0.345598 0.345908 0.354086 0.359924 0.375513 0.378929 0.386760 0.393762 0.400669 0.410979 0.419942 0.436943 0.442632 0.466807 0.480815 0.492036 0.495726 0.508267 0.511872 0.520677 0.523352 0.546581 0.549358 0.566168 0.583057 0.593333 0.610415 0.623933 0.647007 0.667525 0.676963 0.681777 0.724843 0.730876 0.755348 0.757747 0.774442 0.791016 0.806026 0.830400 0.855414 0.873469 0.877119 0.901739 0.910347 0.919698 0.924923 0.952007 0.963872 0.993383 1.013863 1.037523 1.058687 1.097116 1.109406 1.136453 1.146543 1.179290 1.182058 1.208772 1.262444 1.333396 1.355469 1.379308 1.418901 1.538929 1.679155 1.748820 1.907494 22.185188 22.384484 22.453332 22.520661 22.540596 22.574468 22.581913 22.630156 22.664896 22.682342 22.695108 22.741080 22.768820 31.335590 41.438988 41.519760 41.550513 52.963624 37.167728 29.116742 29.116809 29.116637 22.046808 15.957537 15.954455 15.954500 15.952321 15.952062 15.954415 15.952874 15.954714 15.954738 15.954312 15.950949 15.953628 15.951090 3.666596 2.495422 2.654629 2.817809 1.540976 1.587427 1.706257 1.690214 1.674608 1.852443 1.923243 1.716612 1.871546 1.625076 1.548979 1.837269 2.161531 1.623544 1.675534 1.695022 2.168083 2.020599 1.469007 1.258014 1.896356 1.479148 1.451964 1.806288 1.852126 2.048097 1.794465 1.972104 1.376096 1.595997 1.572120 2.500883 1.513142 1.763122 1.416240 1.881332 2.388613 2.586143 1.574903 2.364580 1.991014 2.163575 1.700522 1.515194 1.798948 1.936881 2.542473 2.640008 1.955154 1.623921 1.648198 1.941988 1.378022 1.319984 1.360956 1.952777 1.408593 1.830275 1.845593 2.085171 1.879563 2.010126 1.587201 2.019919 1.241285 1.705907 1.827251 1.289175 1.905263 2.456821 1.297797 1.750437 1.699378 1.244647 1.359689 1.656770 1.346862 1.908157 2.109819 2.332456 1.733393 1.461761 1.643907 1.960564 1.482058 1.454664 2.235337 2.327852 2.603522 2.118191 2.204107 2.012093 1.480893 1.547076 1.535782 2.324264 2.074670 1.541671 2.258045 1.977380 1.614424 2.497535 2.363854 2.700032 1.925345 2.639805 2.974500 2.490478 3.161324 3.078845 2.427931 2.280575 2.637688 2.552590 2.263274 2.361766 2.739612 2.578199 2.313516 2.250704 2.304172 2.440101 2.420756 2.750725 3.350949 2.758981 2.799897 2.647290 2.870038 2.913193 2.824219 2.822495 2.959712 2.926530 2.748324 2.977908 3.098136 2.848214 2.866894 2.955567 2.934919 2.874821 2.985454 2.754815 2.860528 3.447601 3.390681 2.989329 4.854150 5.171591 5.354816 6.418927 57.413677 57.405584 57.411799 57.406549 57.405632 57.410598 57.411284 57.399797 57.391479 57.394382 57.403226 57.387892 57.382857 80.066735 105.851746 105.842154 105.837993 135.434739 8.741529627373D+02 PT1532.500S Sat Feb 3 04:57:27 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F O O O N C C C C C C C C C C C C C H H H H H H -0.154446 -0.094030 -0.183905 -0.175017 0.034398 0.313548 0.303773 0.224121 0.223548 -0.269352 -0.377624 -0.563593 -0.352309 -0.582264 0.374252 -0.383065 -0.398450 0.358146 0.259147 0.324470 0.256239 0.306604 0.289109 0.266699 0.00000 -10.02734 -10.02390 -9.99464 -9.97062 -9.96313 -9.96287 -9.96084 -9.95962 -9.95830 -9.95824 -9.95737 -9.95692 -9.95631 -1.13180 -1.11905 -0.98435 -0.96381 -0.85865 -0.82870 -0.78553 -0.74584 -0.72888 -0.72053 -0.65940 -0.65078 -0.59653 -0.58708 -0.56324 -0.54050 -0.50937 -0.49880 -0.48720 -0.47885 -0.47342 -0.45688 -0.44475 -0.43766 -0.43628 -0.42852 -0.42785 -0.41099 -0.40924 -0.40239 -0.37724 -0.36396 -0.36319 -0.35285 -0.35140 -0.33960 -0.29748 -0.28200 -0.27722 -0.27390 -0.26714 -0.24814 -0.24265 -0.23808 -0.15842 -0.14376 -0.09661 -0.07694 -0.03814 -0.02027 0.02065 0.04343 0.07076 0.07615 0.08133 0.09013 0.09362 0.10847 0.11716 0.12604 0.13316 0.14249 0.14960 0.15830 0.17303 0.17890 0.20059 0.20677 0.21786 0.22801 0.24037 0.24565 0.25275 0.25403 0.26089 0.26241 0.27582 0.28287 0.28494 0.29977 0.30440 0.31195 0.32135 0.33517 0.34240 0.34267 0.34399 0.34560 0.34591 0.35409 0.35992 0.37551 0.37893 0.38676 0.39376 0.40067 0.41098 0.41994 0.43694 0.44263 0.46681 0.48082 0.49204 0.49573 0.50827 0.51187 0.52068 0.52335 0.54658 0.54936 0.56617 0.58306 0.59333 0.61041 0.62393 0.64701 0.66753 0.67696 0.68178 0.72484 0.73088 0.75535 0.75775 0.77444 0.79102 0.80603 0.83040 0.85541 0.87347 0.87712 0.90174 0.91035 0.91970 0.92492 0.95201 0.96387 0.99338 1.01386 1.03752 1.05869 1.09712 1.10941 1.13645 1.14654 1.17929 1.18206 1.20877 1.26244 1.33340 1.35547 1.37931 1.41890 1.53893 1.67916 1.74882 1.90749 22.18519 22.38448 22.45333 22.52066 22.54060 22.57447 22.58191 22.63016 22.66490 22.68234 22.69511 22.74108 22.76882 31.33559 41.43899 41.51976 41.55051 52.96362 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.30217 -18.81023 -18.80984 -18.79305 -14.22121 -10.02734 -10.02390 -9.99464 -9.97062 -9.96313 -9.96287 -9.96084 -9.95962 -9.95830 -9.95824 -9.95737 -9.95692 -9.95631 -1.13180 -1.11905 -0.98435 -0.96381 -0.85865 -0.82870 -0.78553 -0.74584 -0.72888 -0.72053 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-0.44785 0.57389 1.04870 0.02416 0.20504 0.00029 0.85976 -0.77428 0.27001 -1.83340 -0.02767 0.57640 0.14680 0.01642 -0.00377 0.60908 0.84962 0.24622 0.76330 0.44050 1.11302 -0.00094 0.00367 0.00994 -0.36701 -0.77763 -0.00750 -0.07933 1.34210 0.00871 0.18877 -0.38542 0.00574 0.00183 -0.21054 1.26120 -2.02249 -0.03509 -0.63298 1.57596 -0.01990 -0.00450 1.27093 1.14618 0.00047 0.44263 0.03832 -0.80888 0.88462 0.76249 0.25864 0.89682 -0.26794 0.00649 -0.31717 -1.00866 -0.25771 -0.06945 0.26214 -0.22269 -1.05793 -0.32819 0.35337 0.59925 1.00112 2.37497 -0.72054 -2.13635 0.83707 1.52602 0.42506 -0.85519 1.21837 -0.11082 -1.98251 -1.12439 2.04429 0.06269 0.00347 -0.15508 -0.11803 -0.07051 -0.03258 -0.07307 -0.04756 -0.03542 -0.15446 -0.00266 0.02551 0.07561 -0.00616 -0.02362 -0.01514 -0.08032 -0.00262 -0.00253 -0.00558 -0.01437 -0.02994 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13099 0.86131 1.02762 0.91533 1.10789 1.41453 1.39201 0.34487 0.48832 0.50432 1.13257 0.85908 0.98262 0.86438 1.35109 1.06311 0.93925 0.40120 0.20225 0.33616 1.13277 0.85882 0.99181 0.92965 1.18684 1.05734 1.04053 0.35228 0.28376 0.37157 1.13277 0.85881 0.99273 0.92992 1.33323 0.91326 1.03670 0.42825 0.20229 0.36830 1.15966 0.83046 0.89399 0.64926 1.00136 0.94425 0.96266 0.17258 0.05147 0.31333 1.17438 0.81369 0.75775 0.46897 0.91705 0.93356 0.74484 -0.11790 -0.20539 0.21016 1.17432 0.81375 0.75163 0.46019 0.90837 0.92613 0.78126 -0.12306 -0.21153 0.21809 1.17432 0.81371 0.74821 0.49035 0.92356 0.90614 0.78904 -0.06872 -0.24254 0.23821 1.17434 0.81373 0.75051 0.48149 0.91958 0.91129 0.78103 -0.04524 -0.24483 0.23355 1.17460 0.81365 0.79009 0.34427 0.92292 0.87216 0.68269 0.42310 0.08462 0.17258 1.17435 0.81402 0.74875 0.57263 0.91145 0.94935 0.76252 0.05159 0.15120 0.23345 1.17436 0.81389 0.75349 0.62742 0.92664 0.96959 0.71944 0.16906 0.20878 0.18341 1.17437 0.81403 0.75144 0.55891 0.90955 0.95155 0.75367 0.04908 0.16115 0.22920 1.17433 0.81400 0.75038 0.60389 0.91827 0.95802 0.75682 0.14318 0.21812 0.21239 1.17439 0.81397 0.76670 0.36894 0.77814 0.94868 0.84514 -0.07578 -0.25979 0.22910 1.17441 0.81401 0.75864 0.56992 0.94668 0.93251 0.72185 0.13386 0.11105 0.20776 1.17437 0.81411 0.75398 0.55101 0.93726 0.91667 0.76525 0.10937 0.10047 0.24058 1.17454 0.81396 0.78237 0.32320 0.69369 0.95813 0.82811 0.01056 -0.13061 0.19500 0.51342 0.22867 0.50208 0.16715 0.51366 0.23022 0.50455 0.18587 0.50524 0.20153 0.50779 0.22571 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F O O O N C C C C C C C C C C C C C H H H H H H -0.187178 -0.131715 -0.205349 -0.196262 0.020980 0.302902 0.300847 0.227733 0.224546 -0.280685 -0.369322 -0.546081 -0.352960 -0.549405 0.410521 -0.370686 -0.363072 0.351057 0.257916 0.330771 0.256124 0.309587 0.293226 0.266506 0.00000 -1.64432465e+00 1.94670639e+00 -1.96752416e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1795 4.9480 -0.0050 6.4770 -131.9820 -98.6925 -101.7485 -2.1543 -0.0026 0.0115 -21.1744 12.1152 9.0592 -2.1543 -0.0026 0.0115 -139.7553 51.4944 0.0223 -23.2041 23.2581 -0.0658 5.1019 -7.7833 -0.0136 -0.0122 -7074.5054 -1101.0948 -102.2616 -59.6319 -0.1744 -10.5624 0.0571 -0.0339 0.0119 -1077.9344 -953.3138 -208.5151 0.0699 -0.0514 4.6865 0 -878.1195 8.014E-9 2.528E-4 -15.7426327,9.007364,6.7352687,-1.6017043,-0.0019659,0.0085695 C01 [X(C13H6F1N1O3)] -1.6443246 1.9467064 -0.0019675 @ 0.000514924 0.000107605 0.000005261 -0.000013910 0.000845902 -0.000332207 -0.000625408 -0.000099786 0.000036949 -0.000651393 0.000361719 0.000039323 0.000523845 -0.000095270 -0.000105697 0.000113281 0.000159603 0.000029493 -0.000137627 0.000127268 0.000013583 0.000134946 -0.000023384 -0.000363331 -0.000234027 -0.000059700 -0.000354899 0.000035306 -0.000685977 0.000999276 -0.000055053 -0.000147786 0.000023439 -0.000020258 0.000198708 -0.000037264 0.000006662 -0.000114952 0.000029246 0.000115625 -0.000017130 -0.000034259 0.000313766 -0.000050380 0.000049835 -0.000030821 -0.000250852 0.000011552 -0.000019081 -0.000106385 0.000003930 -0.000174850 0.000056427 0.000014713 0.000020017 -0.000111284 -0.000006746 0.000053678 -0.000090152 -0.000002309 -0.000024368 -0.000120199 -0.000005708 0.000036357 0.000033754 -0.000003321 0.000034017 0.000072085 -0.000005993 0.000084371 0.000010166 -0.000004866 237.14240319999988 AuxInfo=1/0/N:17,16,13,11,14,12,18,15,7,6,9,8,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24FO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s8;s7;s9;s5s12;s11s15;s13;s1s14s17;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000249687 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H6FNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.14240319999988 0 1 AuxInfo=1/0/N:17,16,13,11,14,12,18,15,7,6,9,8,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24FO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s8;s7;s9;s5s12;s11s15;s13;s1s14s17;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13996.inp" -scrdir="/scratch/" chk=000249687-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 000249687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000999 0.000253 0.006473 0.001780 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.970726e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.8372776353 192 456 192 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.14240319999988 AuxInfo=1/0/N:17,16,13,11,14,12,18,15,7,6,9,8,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24FO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s8;s7;s9;s5s12;s11s15;s13;s1s14s17;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.514568 0.000000 10.631642 6.802162 0.000000 10.208860 5.477000 2.282285 0.000000 9.765146 5.589557 1.292560 1.291304 0.000000 5.649186 3.610371 5.007247 5.027923 4.280439 0.000000 4.189986 3.610030 6.490944 6.402608 5.739908 1.483938 0.000000 6.052861 2.484567 4.779413 4.170812 3.758991 1.430543 2.366128 0.000000 3.674124 2.483394 7.093272 6.534833 6.138475 2.362834 1.428333 2.390584 0.000000 5.034358 1.258654 6.219332 5.295321 5.115741 2.392131 2.392768 1.507674 1.507613 0.000000 6.793601 4.885532 4.185563 4.826856 3.795658 1.408287 2.635903 2.459570 3.746177 3.727231 0.000000 7.436830 3.155471 3.658050 2.775104 2.498939 2.475335 3.703179 1.398234 3.764265 2.622422 2.879682 0.000000 3.711408 4.884108 7.482618 7.663397 6.883554 2.636075 1.407874 3.749177 2.457908 3.727426 3.346332 5.039422 0.000000 2.418939 3.151977 8.494711 7.863019 7.525107 3.704399 2.477337 3.767253 1.402052 2.623407 5.040997 5.111950 2.881370 0.000000 8.314740 4.544181 2.382608 2.380065 1.484401 2.796204 4.257277 2.397023 4.726357 3.852874 2.448073 1.417221 5.406583 6.124992 0.000000 8.058219 5.259257 2.770921 3.651083 2.493185 2.429663 3.868560 2.806522 4.739528 4.295931 1.414752 2.482720 4.737022 6.115326 1.414640 0.000000 2.413572 5.257783 8.828640 8.833953 8.151555 3.871419 2.432059 4.744667 2.807611 4.297692 4.740134 6.116291 1.417954 2.483598 6.667168 6.110591 0.000000 1.404942 4.532340 9.235943 8.887575 8.393209 4.245949 2.785216 4.717616 2.387626 3.843051 5.395802 6.112672 2.439765 1.410453 6.933010 6.653292 1.409486 0.000000 6.870992 5.795505 4.831425 5.788646 4.668007 2.188900 2.966221 3.462393 4.292700 4.580396 1.094549 3.974169 3.199866 5.442550 3.438619 2.176185 4.611590 5.520613 0.000000 7.959929 3.020589 4.003552 2.457127 2.720670 3.476374 4.551457 2.187523 4.322609 2.940779 3.972774 1.093193 5.936223 5.560390 2.190163 3.470448 6.898042 6.710231 5.067200 0.000000 4.588666 5.796114 7.378696 7.883984 6.960913 2.969133 2.190081 4.298043 3.461480 4.582250 3.202699 5.443456 1.094713 3.975991 5.533287 4.611202 2.177744 3.430794 2.704452 6.435611 0.000000 2.671249 3.011317 9.100213 8.217398 8.039971 4.549828 3.476952 4.320967 2.189415 2.937415 5.935212 5.556127 3.974983 1.093656 6.717985 6.893993 3.473512 2.192016 6.433013 5.809655 5.069554 0.000000 8.983777 6.342265 2.404825 3.954265 2.671663 3.434048 4.807793 3.898915 5.781555 5.389039 2.194364 3.454471 5.509137 7.138354 2.163069 1.093280 6.916973 7.583212 2.529739 4.347613 5.200496 7.952401 0.000000 2.620704 6.341446 9.672804 9.822322 9.076574 4.810549 3.436270 5.786874 3.900662 5.391322 5.511894 7.139348 2.197068 3.456545 7.596744 6.916575 1.093831 2.165387 5.200492 7.956471 2.530061 4.352823 7.633615 0.000000 C13H6FNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.14240319999988 AuxInfo=1/0/N:17,16,13,11,14,12,18,15,7,6,9,8,10,1,5,2,3,4/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:24FO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;;s6;s6;s7;s2s8s9;s6;s8;s7;s9;s5s12;s11s15;s13;s1s14s17;s11;s12;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2488592 0.2022681 0.1740747 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= 7260 NPrTT= 38622 LenC2= 6338 LenP2D= 21635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.18D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -877.759627854197 -877.753019859249 0.006607994948 -875.654171647342 2.098848211907 -877.882047249430 -2.227875602088 -877.922409860038 -0.040362610607 -877.982318361341 -0.059908501304 -878.043992546508 -0.061674185166 -878.114722332620 -0.070729786113 -878.118256992428 -0.003534659808 -878.119385105640 -0.001128113212 -878.119444603495 -0.000059497854 -878.119474172542 -0.000029569047 -878.119486447612 -0.000012275070 -878.119522541778 -0.000036094166 -878.119565127383 -0.000042585605 -878.119572361967 -0.000007234584 -878.119499636231 0.000072725735 -878.119498612752 0.000001023479 -878.119499798163 -0.000001185412 -878.119499821604 -0.000000023440 -878.119499863979 -0.000000042375 -878.119499871988 -0.000000008009 -878.119499872497 -0.000000000509 -878.119499872545 -0.000000000048 -878.119499872574 -0.000000000028 -878.119499873 25 8.741529585176e+02 -4.376890203115e+03 1.462780467089e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 939524096 MDV= 767739635 LenX= 767739635 LenY= 767702330 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254472. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.07D-14 1.33D-09 XBig12= 1.23D+03 2.17D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.07D-14 1.33D-09 XBig12= 6.00D+02 4.95D+00. 72 vectors produced by pass 2 Test12= 1.07D-14 1.33D-09 XBig12= 1.99D+00 1.17D-01. 72 vectors produced by pass 3 Test12= 1.07D-14 1.33D-09 XBig12= 2.55D-03 5.01D-03. 70 vectors produced by pass 4 Test12= 1.07D-14 1.33D-09 XBig12= 5.34D-07 8.31D-05. 23 vectors produced by pass 5 Test12= 1.07D-14 1.33D-09 XBig12= 6.50D-11 1.15D-06. 2 vectors produced by pass 6 Test12= 1.07D-14 1.33D-09 XBig12= 1.97D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 383 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.180 2.617 173.139 0.002 -0.011 57.255 644.128 -0.307 493.260 0.002 -0.115 85.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1381.300S Sat Feb 3 05:03:29 2018 -24.30217 -18.81023 -18.80984 -18.79305 -14.22121 -10.02734 -10.02390 -9.99464 -9.97062 -9.96313 -9.96287 -9.96084 -9.95962 -9.95830 -9.95824 -9.95737 -9.95692 -9.95631 -1.13180 -1.11905 -0.98435 -0.96381 -0.85865 -0.82870 -0.78553 -0.74584 -0.72888 -0.72053 -0.65940 -0.65078 -0.59653 -0.58708 -0.56324 -0.54050 -0.50937 -0.49880 -0.48720 -0.47885 -0.47342 -0.45688 -0.44475 -0.43766 -0.43628 -0.42852 -0.42785 -0.41099 -0.40924 -0.40239 -0.37724 -0.36396 -0.36319 -0.35285 -0.35140 -0.33960 -0.29748 -0.28200 -0.27722 -0.27390 -0.26714 -0.24814 -0.24265 -0.23808 -0.15842 -0.14376 -0.09661 -0.07694 -0.03814 -0.02027 0.02065 0.04343 0.07076 0.07615 0.08133 0.09013 0.09362 0.10847 0.11716 0.12604 0.13316 0.14249 0.14960 0.15830 0.17303 0.17890 0.20059 0.20677 0.21786 0.22801 0.24037 0.24565 0.25275 0.25403 0.26089 0.26241 0.27582 0.28287 0.28494 0.29977 0.30440 0.31195 0.32135 0.33517 0.34241 0.34267 0.34399 0.34560 0.34591 0.35409 0.35992 0.37551 0.37893 0.38676 0.39376 0.40067 0.41098 0.41994 0.43694 0.44263 0.46681 0.48082 0.49204 0.49573 0.50827 0.51187 0.52068 0.52335 0.54658 0.54936 0.56617 0.58306 0.59333 0.61041 0.62393 0.64701 0.66753 0.67696 0.68178 0.72484 0.73088 0.75535 0.75775 0.77444 0.79102 0.80603 0.83040 0.85541 0.87347 0.87712 0.90174 0.91035 0.91970 0.92492 0.95201 0.96387 0.99338 1.01386 1.03752 1.05869 1.09712 1.10941 1.13645 1.14654 1.17929 1.18206 1.20877 1.26244 1.33340 1.35547 1.37931 1.41890 1.53893 1.67916 1.74882 1.90749 22.18519 22.38448 22.45333 22.52066 22.54060 22.57447 22.58191 22.63016 22.66490 22.68234 22.69511 22.74108 22.76882 31.33559 41.43899 41.51976 41.55051 52.96362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F O O O N C C C C C C C C C C C C C H H H H H H -0.187177 -0.131715 -0.205348 -0.196261 0.020979 0.302906 0.300844 0.227726 0.224552 -0.280685 -0.369323 -0.546080 -0.352961 -0.549406 0.410524 -0.370688 -0.363071 0.351054 0.257916 0.330771 0.256124 0.309586 0.293227 0.266506 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F O O O N C C C C C C C C C C C C C -0.187177 -0.131715 -0.205348 -0.196261 0.020979 0.302906 0.300844 0.227726 0.224552 -0.280685 -0.111407 -0.215309 -0.096837 -0.239819 0.410524 -0.077461 -0.096565 0.351054 0.00000 -1.64204779e+00 -1.94863023e+00 1.96753191e-03 3.06180200e+02 2.61732180e+00 1.73138783e+02 1.79442728e-03 -1.13696530e-02 5.72553991e+01 -0.0012 -0.0005 0.0003 4.4341 6.4855 13.7955 48.6337 57.0645 112.7349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.6049 57.0629 112.7330 119.8179 151.7173 159.6958 210.0441 243.4588 262.9078 281.7170 366.3996 376.8297 409.8287 440.1383 447.2631 482.3290 495.6428 542.7230 552.3709 563.7026 614.9644 637.7051 665.1514 705.4690 706.5058 726.8245 772.4057 774.6667 823.7412 839.0221 868.6957 873.2916 913.1236 959.4252 968.5957 969.7400 996.0049 1006.0434 1054.2658 1080.3155 1118.1335 1131.3843 1164.2575 1190.8172 1207.7929 1231.8544 1258.6555 1280.6439 1357.8385 1373.8826 1395.3013 1438.4667 1440.9301 1455.5945 1486.8326 1597.4112 1598.0284 1603.3396 1618.6099 1639.8069 3148.1594 3152.0739 3174.5916 3179.4416 3180.6323 3183.8096 12.5404 13.6392 6.0291 10.3961 7.2171 5.2540 10.7685 7.4261 12.1286 10.2075 5.7135 7.3122 3.3573 9.5683 3.4169 4.8366 8.8302 6.0530 6.3056 3.5657 8.2738 7.3434 5.6218 4.8477 8.9969 6.1444 10.3932 3.5628 3.7944 1.4159 1.5803 6.7985 1.5802 1.3954 3.9663 1.5805 1.3823 4.8608 2.0209 2.3022 1.8563 1.6244 2.3486 2.9329 8.0995 2.5833 1.4408 1.9361 7.6976 5.4438 6.1081 4.6469 2.7675 4.0149 5.6567 8.0403 8.3352 8.1314 7.8274 11.3061 1.0907 1.0909 1.0940 1.0959 1.0934 1.0949 0.0175 0.0262 0.0451 0.0879 0.0979 0.0789 0.2799 0.2593 0.4939 0.4773 0.4519 0.6118 0.3322 1.0921 0.4027 0.6629 1.2781 1.0504 1.1335 0.6676 1.8436 1.7595 1.4654 1.4215 2.6459 1.9124 3.6533 1.2597 1.5170 0.5873 0.7026 3.0548 0.7763 0.7568 2.1924 0.8757 0.8079 2.8986 1.3234 1.5831 1.3674 1.2251 1.8757 2.4504 6.9614 2.3097 1.3448 1.8708 8.3618 6.0542 7.0064 5.6652 3.3855 5.0119 7.3677 12.0881 12.5410 12.3159 12.0824 17.9121 6.3691 6.3860 6.4959 6.5270 6.5170 6.5394 0.8006 0.5138 0.5347 2.0031 0.9924 0.6846 1.1302 6.4461 1.0912 1.5431 0.3297 4.2832 1.4525 10.6608 0.4414 11.5657 1.5815 0.2863 10.3503 3.8436 0.9557 2.5527 2.9217 18.8051 40.1356 0.0026 0.7537 0.7093 30.2493 46.1693 18.2520 43.0016 13.9704 0.0840 2.1310 24.6763 0.3759 2.9713 43.9496 7.5498 16.1683 13.0222 20.0574 288.2277 266.8680 142.5968 26.8010 11.7977 83.4828 1.2293 29.6378 28.5702 9.3060 155.9377 2.0220 77.6143 118.7573 39.5451 41.7144 137.9362 1.2422 8.1653 1.9572 3.5008 6.3411 3.3407 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.42 0.00 0.00 -0.26 0.00 0.00 0.25 0.00 0.00 0.36 0.00 0.00 0.20 0.00 0.00 -0.25 0.00 0.00 -0.19 0.00 0.00 -0.22 0.00 0.00 -0.14 0.00 0.00 -0.22 0.00 0.00 -0.25 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 0.10 0.00 0.00 0.17 0.00 0.00 -0.29 0.00 0.00 -0.05 0.00 0.00 -0.13 0.00 0.00 0.10 0.00 0.00 -0.09 0.00 0.00 0.20 0.00 0.00 0.09 0.00 0.00 0.18 0.00 0.00 0.64 0.00 0.00 -0.58 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.02 0.00 0.00 -0.25 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.23 0.00 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.23 0.00 0.00 0.06 0.00 0.00 -0.30 0.00 0.00 0.04 0.00 0.00 0.14 0.00 0.00 0.28 0.00 0.00 -0.25 0.00 0.00 -0.01 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 -0.45 0.00 0.00 0.16 0.00 0.00 0.38 0.00 0.00 -0.35 0.02 0.31 0.00 0.11 -0.18 0.00 0.15 0.29 0.00 -0.23 0.22 0.00 -0.02 0.15 0.00 0.00 -0.21 0.00 -0.03 -0.16 0.00 -0.01 -0.21 0.00 0.04 -0.12 0.00 0.05 -0.18 0.00 0.08 -0.16 0.00 -0.04 -0.13 0.00 -0.16 -0.05 0.00 0.09 0.02 0.00 0.02 -0.06 0.00 0.08 -0.08 0.00 -0.14 0.10 0.00 -0.02 0.13 0.00 0.15 -0.18 0.00 -0.12 -0.10 0.00 -0.29 -0.09 0.00 0.22 0.06 0.00 0.11 -0.06 0.00 -0.20 0.16 0.00 0.00 0.00 0.08 0.00 0.00 0.43 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 -0.14 0.00 0.00 -0.18 0.00 0.00 -0.26 0.00 0.00 -0.06 0.00 0.00 0.12 0.00 0.00 -0.17 0.00 0.00 0.06 0.00 0.00 -0.26 0.00 0.00 -0.02 0.00 0.00 0.17 0.00 0.00 0.13 0.00 0.00 -0.04 0.00 0.00 0.27 0.00 0.00 -0.23 0.00 0.00 0.21 0.00 0.00 -0.33 0.00 0.00 0.34 0.00 0.00 0.34 0.00 0.00 0.10 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.20 0.00 0.00 -0.19 0.00 0.00 -0.01 0.00 0.00 -0.13 0.00 0.00 0.36 0.00 0.00 0.05 0.00 0.00 -0.25 0.00 0.00 0.17 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 -0.04 0.00 0.00 -0.33 0.00 0.00 0.50 0.00 0.00 0.17 0.00 0.00 -0.33 0.00 0.00 -0.24 0.00 0.00 0.28 0.02 -0.25 0.00 0.42 0.10 0.00 0.01 0.12 0.00 -0.40 0.06 0.00 -0.16 -0.02 0.00 -0.03 0.04 0.00 0.02 0.16 0.00 0.02 -0.01 0.00 0.03 0.18 0.00 0.13 0.11 0.00 -0.15 -0.05 0.00 0.01 -0.11 0.00 0.13 0.09 0.00 -0.02 0.06 0.00 -0.09 -0.17 0.00 -0.13 -0.16 0.00 0.13 -0.02 0.00 0.07 -0.04 0.00 -0.25 -0.02 0.00 0.10 -0.15 0.00 0.24 0.12 0.00 -0.15 0.02 0.00 -0.17 -0.20 0.00 0.16 -0.04 0.00 0.00 0.00 0.22 0.00 0.00 0.00 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