Gaussian 09 GINC-KIMIK2025 CBGUSER 000092298 EM64L-G09RevD.01 20-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 199.08630959999994 0 1 AuxInfo=1/0/N:11,12,8,9,14,10,7,13,1,2,3,6,5,4/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,12.2,13.1/rA:18FFFOO1N2C3C3C3C3C3C3CC2HHHH/rB:;;;;;s4;s7;s7;s6;s8s10;s9s10;s1s2s3s4;s5s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4599.inp" -scrdir="/scratch/" chk=000092298.chk nprocshared=4 mem=7GB #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 000092298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 1 1 0 0 2 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 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 1 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 7 13 14 10 14 8 9 11 15 12 16 11 12 17 18 1.3499 1.3524 1.3498 1.361 1.4233 1.1766 1.3984 1.1793 1.3948 1.395 1.3948 1.0864 1.3948 1.0865 1.3949 1.3948 1.0871 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 4 4 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 1 1 1 2 2 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 14 8 9 9 11 15 15 12 16 16 11 12 12 10 17 17 10 18 18 2 3 4 3 4 4 118.2632 112.7055 120.0226 119.9832 119.9941 120.0021 120.7626 119.2336 120.0014 120.3175 119.6811 119.9989 120.0089 119.9922 120.0054 119.347 120.6472 120.0048 119.3401 120.655 107.9362 109.8878 111.0809 107.9322 108.7923 111.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 5 5 14 14 6 6 1 1 -1 -2 180.0254 estimate D2E/DX2|estimate D2E/DX2 179.9971 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 13 13 7 7 7 14 14 4 4 9 9 4 4 8 8 7 7 15 15 7 7 16 16 6 6 12 12 6 6 11 11 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 7 7 13 13 13 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 8 9 1 2 3 11 12 11 15 11 15 12 16 12 16 10 17 10 17 10 18 10 18 8 17 8 17 9 18 9 18 -59.9996 120.0924 -29.9976 -148.6701 92.6521 90.0022 -90.0445 -179.9119 -0.3896 -0.0038 179.5185 179.9221 -0.0551 0.0141 -179.9631 -0.0131 179.7614 -179.5427 0.2318 -0.0074 -179.8645 179.97 0.1128 179.9731 0.2016 0.0198 -179.7517 -179.9628 -0.1076 -0.0096 179.8457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 108 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 18 18 18 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= 4278 NPrTT= 22884 LenC2= 3834 LenP2D= 13514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.58D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00255 0.01542 0.02116 0.02149 0.02157 0.02157 0.02157 0.02163 0.02179 0.02182 0.02283 0.02612 0.04583 0.15041 0.15464 0.15943 0.15982 0.16001 0.16029 0.16300 0.21535 0.22384 0.23718 0.24630 0.24995 0.25081 0.25307 0.28002 0.30527 0.34737 0.35216 0.35284 0.35461 0.38329 0.42230 0.43532 0.45244 0.46368 0.46972 0.48125 0.49209 0.53688 0.54904 0.56206 0.75229 1.05138 1.17532 RFO step: Lambda=-2.59136399D-05. 1 0.00093712 0.23220327 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.67825 2.63034 2.69621 2.73021 2.59791 2.30745 2.60687 2.28088 2.66354 2.65671 2.66470 2.06508 2.65761 2.06562 2.68373 2.68869 2.06767 2.06591 2.10997 3.14159 2.15272 1.99815 2.13083 2.07019 2.11841 2.09458 2.07801 2.08739 2.11778 2.10635 2.08852 2.08831 2.10162 2.09593 2.08561 2.09723 2.10067 2.08526 1.88952 1.84605 1.98478 1.87009 1.88639 1.98207 3.13591 3.14785 -0.60433 2.59471 -0.85537 -2.95381 1.25703 2.31913 -0.81991 -3.10111 0.03891 -0.02123 3.11879 3.09669 -0.05032 0.01175 -3.13527 0.01517 -3.13304 -3.12487 0.01010 0.00386 3.13750 -3.13221 0.00142 -3.13928 0.00889 -0.00023 -3.13525 3.12960 -0.00410 -0.00947 3.14001 0.00035 -0.00001 0.00049 0.00007 0.00028 -0.00042 0.00150 0.00064 -0.00044 0.00086 -0.00098 0.00010 0.00025 0.00007 0.00053 0.00011 -0.00020 0.00035 0.00053 0.00016 -0.00041 0.00012 0.00028 -0.00030 0.00035 -0.00005 -0.00006 0.00011 -0.00005 -0.00169 0.00171 -0.00002 0.00053 -0.00035 -0.00018 -0.00043 0.00020 0.00022 0.00023 -0.00003 0.00008 0.00005 -0.00007 -0.00024 0.00082 -0.00001 0.00038 0.00039 -0.00004 -0.00033 -0.00020 0.00007 -0.00007 0.00005 -0.00001 0.00003 -0.00002 -0.00006 0.00001 -0.00003 0.00004 -0.00001 -0.00005 0.00005 0.00000 0.00001 0.00007 -0.00007 0.00000 -0.00015 -0.00011 -0.00002 0.00003 0.00015 0.00008 0.00002 -0.00004 0.00006 0.00101 -0.00063 0.00197 -0.00195 0.00051 -0.00006 -0.00006 -0.00205 0.00033 0.00008 0.00028 0.00058 -0.00012 0.00000 0.00105 0.00035 -0.00052 -0.00024 0.00000 0.00024 -0.00092 0.00094 0.00001 0.00087 -0.00089 -0.00085 0.00039 0.00045 -0.00135 0.00201 -0.00067 0.00032 -0.00067 0.00036 0.00024 0.00014 -0.00038 -0.00063 0.00041 0.00092 0.00008 0.00062 -0.00145 -0.00021 0.00422 0.04824 0.04319 0.00323 0.00301 0.00337 -1.43911 -1.43685 -0.00521 -0.00519 0.00016 0.00018 0.00527 0.00400 0.00032 -0.00096 -0.00009 0.00038 -0.00011 0.00035 -0.00087 -0.00056 0.00043 0.00074 0.00180 0.00134 -0.00046 -0.00092 -0.00128 -0.00159 0.00095 0.00064 0.00061 0.00137 -0.00063 0.00057 0.00002 -0.00047 0.00334 0.00120 0.00062 0.00046 -0.00094 -0.00014 -0.00027 0.00000 -0.00023 -0.00094 -0.00083 0.00067 0.00551 0.00254 0.00279 -0.00347 0.00069 -0.00123 0.00233 -0.00111 0.00012 -0.00020 0.00010 -0.00282 0.00159 0.00125 0.00032 0.00001 -0.00034 -0.00114 0.00076 0.00040 -0.00148 0.00017 0.00252 -0.00099 -0.00033 -0.00015 0.00225 0.00513 0.05971 0.05956 0.00025 0.00076 0.00231 -0.00894 -0.01747 0.00064 -0.00285 0.00068 -0.00281 -0.00090 0.00240 -0.00113 0.00217 -0.00081 -0.00291 0.00263 0.00053 0.00171 0.00376 -0.00165 0.00040 -0.00712 -0.00504 0.00140 0.00349 0.00657 0.00454 -0.00187 -0.00390 0.00171 0.00080 -0.00221 0.00029 -0.00131 -0.00005 0.00000 0.00000 -0.00051 0.00016 0.00014 -0.00017 0.00008 -0.00006 0.00012 0.00005 -0.00004 -0.00012 0.00087 0.00000 0.00049 -0.00060 0.00029 -0.00009 0.00032 -0.00023 -0.00015 0.00014 0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00003 -0.00004 -0.00006 0.00002 0.00002 -0.00134 0.00031 -0.00211 0.00071 -0.00019 0.00261 0.00032 0.00120 0.00658 0.00303 -0.00492 -0.00177 -0.00412 -0.01442 -0.01432 -0.00300 -0.00455 0.00079 -0.00077 0.00154 0.00209 -0.00197 -0.00141 0.00053 -0.00246 0.00206 -0.00093 0.00183 -0.00097 0.00126 -0.00153 -0.00054 0.00243 -0.00064 0.00234 -0.00066 0.00212 -0.00056 0.00222 2.67996 2.63114 2.69399 2.73050 2.59660 2.30741 2.60687 2.28088 2.66303 2.65687 2.66484 2.06491 2.65770 2.06556 2.68384 2.68873 2.06763 2.06578 2.11084 3.14159 2.15321 1.99755 2.13112 2.07009 2.11873 2.09435 2.07786 2.08753 2.11778 2.10636 2.08848 2.08834 2.10161 2.09596 2.08558 2.09717 2.10068 2.08529 1.88818 1.84636 1.98267 1.87079 1.88620 1.98468 3.13623 3.14905 -0.59775 2.59775 -0.86029 -2.95558 1.25291 2.30471 -0.83423 -3.10411 0.03436 -0.02044 3.11803 3.09823 -0.04823 0.00978 -3.13668 0.01570 -3.13550 -3.12281 0.00917 0.00569 3.13652 -3.13095 -0.00011 -3.13982 0.01133 -0.00087 -3.13291 3.12895 -0.00198 -0.01003 -3.14096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001710 0.000432 0.003895 0.000755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.762119e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 7 13 14 10 14 8 9 11 15 12 16 11 12 17 18 1.4173 1.3919 1.4268 1.4448 1.3748 1.2211 1.3795 1.207 1.4095 1.4059 1.4101 1.0928 1.4063 1.0931 1.4202 1.4228 1.0942 1.0932 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0015|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0009|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003 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 7 10 4 4 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 1 1 1 2 2 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 14 8 9 9 11 15 15 12 16 16 11 12 12 10 17 17 10 18 18 2 3 4 3 4 4 120.8924 180.0 123.3418 114.4858 122.0875 118.6129 121.3762 120.0108 119.0611 119.5985 121.3397 120.6849 119.6634 119.6515 120.414 120.0881 119.4969 120.1624 120.3593 119.4767 108.2612 105.7709 113.7193 107.1482 108.0822 113.5644 -DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0017|-DE/DX = 0.0017|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 A27 5 14 6 1 -1 179.6746 -DE/DX|=|0.0008 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 13 13 7 7 7 14 14 4 4 9 9 4 4 8 8 7 7 15 15 7 7 16 16 6 6 12 12 6 6 11 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 7 7 13 13 13 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 8 9 1 2 3 11 12 11 15 11 15 12 16 12 16 10 17 10 17 10 18 10 18 8 17 8 17 9 18 9 -34.6255 148.6662 -49.0088 -169.2407 72.0226 132.8765 -46.9775 -177.6803 2.2296 -1.2164 178.6935 177.4274 -2.8832 0.673 -179.6375 0.8693 -179.5099 -179.0419 0.579 0.2213 179.7653 -179.4626 0.0814 -179.8675 0.5094 -0.0135 -179.6365 179.3131 -0.235 -0.5425 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.08630959999994 AuxInfo=1/0/N:11,12,8,9,14,10,7,13,1,2,3,6,5,4/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,12.2,13.1/rA:18FFFOO1N2C3C3C3C3C3C3CC2HHHH/rB:;;;;;s4;s7;s7;s6;s8s10;s9s10;s1s2s3s4;s5s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.185337 0.000000 2.209948 2.185249 0.000000 2.286902 2.257205 2.287099 0.000000 6.430282 8.351186 7.782550 6.816096 0.000000 5.951505 7.507678 6.829573 5.549279 2.355897 0.000000 2.632007 3.459143 3.111884 1.361045 5.542474 4.188235 0.000000 3.058811 4.292409 3.199012 2.386998 5.054611 3.693820 1.394840 0.000000 3.469575 4.282991 4.415166 2.386632 5.055135 3.693836 1.394963 2.415968 0.000000 4.690849 6.135043 5.513771 4.150923 3.170211 1.398357 2.789879 2.416073 2.415995 0.000000 4.110293 5.591116 4.537822 3.658674 3.900758 2.419043 2.415956 1.394837 2.789659 1.394929 0.000000 4.424402 5.583862 5.463654 3.658465 3.901324 2.419083 2.416066 2.789713 1.394849 1.394834 2.415910 0.000000 1.349871 1.352447 1.349830 1.423269 7.245475 6.349373 2.390124 2.997455 3.466241 4.985945 4.307857 4.646226 0.000000 6.082539 7.853038 7.226540 6.102931 1.176568 1.179329 4.769518 4.267838 4.268153 2.149262 3.025023 3.025401 6.709850 0.000000 3.111627 4.219629 2.623624 2.642901 5.807082 4.562796 2.162441 1.086444 3.405616 3.395381 2.146182 3.876067 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2S 18 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13098 0.86124 1.03166 0.89866 1.33669 1.28988 1.30862 0.43528 0.40622 0.42690 1.13099 0.86123 1.03455 0.88920 1.20422 1.39708 1.33100 0.34839 0.47415 0.43896 1.13099 0.86123 1.03225 0.89580 1.38392 1.35454 1.19638 0.46899 0.44324 0.35546 1.13220 0.85946 0.93942 0.87935 1.03026 1.11832 1.33907 0.17728 0.31818 0.46857 1.13256 0.85908 0.99303 0.81308 1.10671 1.12937 1.14677 0.33241 0.27588 0.31307 1.15937 0.83069 0.85797 0.69166 0.96325 1.04339 1.05754 0.03472 0.17264 0.23399 1.17431 0.81402 0.77096 0.28045 0.75302 0.91532 0.92024 -0.07826 0.09326 0.00859 1.17432 0.81404 0.75293 0.52258 0.93744 0.84784 0.85993 0.08537 0.18194 0.15656 1.17434 0.81407 0.75415 0.52854 0.92574 0.85198 0.85924 0.05064 0.20071 0.18177 1.17431 0.81398 0.76133 0.38501 0.81071 0.89147 0.90650 -0.12779 0.05915 0.01712 1.17433 0.81404 0.75177 0.53538 0.92261 0.85023 0.86709 0.05391 0.20386 0.17764 1.17433 0.81406 0.75232 0.52976 0.93097 0.84445 0.86507 0.08860 0.17056 0.17109 1.17466 0.81422 0.82800 0.14784 0.78720 0.78397 0.76426 0.09086 0.13073 0.09472 1.17444 0.81407 0.79312 0.22531 0.79676 0.90297 0.87788 0.11114 0.12216 0.13302 0.51484 0.22113 0.51381 0.22122 0.51495 0.22761 0.51488 0.22635 0.6574 -0.5578 -0.4056 0.9528 -89.1868 -78.3876 -75.7133 -3.6805 -0.8279 -7.3660 -8.0909 2.7083 5.3826 -3.6805 -0.8279 -7.3660 -10.7424 -0.6215 -0.1754 -7.3755 -8.9592 -7.7709 -3.7527 0.2705 3.3022 -13.8496 -3373.7865 -420.8349 -333.8682 -72.8837 -32.5346 -17.3741 -4.2960 -5.9554 -2.6827 -642.4724 -610.6759 -117.5985 -41.8845 -10.9692 -3.6016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.08630959999994 AuxInfo=1/0/N:11,12,8,9,14,10,7,13,1,2,3,6,5,4/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,12.2,13.1/rA:18FFFOO1N2C3C3C3C3C3C3CC2HHHH/rB:;;;;;s4;s7;s7;s6;s8s10;s9s10;s1s2s3s4;s5s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.276484 0.000000 2.267930 2.268082 0.000000 2.337968 2.239472 2.343912 0.000000 8.765922 10.179817 9.125517 8.051426 0.000000 6.446396 7.758962 6.780416 5.623995 2.428032 0.000000 2.885884 3.606425 3.076711 1.444763 6.611499 4.183550 0.000000 3.193512 4.360781 3.066130 2.512470 6.064930 3.718303 1.409485 0.000000 3.949759 4.544099 4.432045 2.397395 6.048456 3.706533 1.405870 2.463407 0.000000 5.171418 6.385549 5.480075 4.245185 3.807524 1.379496 2.804128 2.456183 2.452123 0.000000 4.401686 5.736888 4.439449 3.776596 4.693574 2.432987 2.424587 1.410098 2.832088 1.420168 0.000000 4.980135 5.876540 5.469370 3.700480 4.678357 2.422824 2.423849 2.837983 1.406348 1.422792 2.457741 0.000000 1.417266 1.391917 1.426771 1.374753 8.912444 6.505005 2.452921 3.008230 3.616353 5.145245 4.390221 4.826621 0.000000 7.591973 8.962163 7.940094 6.830612 1.221053 1.206991 5.390507 4.875047 4.860007 2.586486 3.529281 3.515220 7.700489 0.000000 2.988378 4.165769 2.407201 2.786352 6.842264 4.602751 2.187406 1.092791 3.455184 3.445572 2.173479 3.930693 2.806478 5.697008 0.000000 4.268212 4.465397 4.864187 2.571143 6.837864 4.603021 2.165487 3.443784 1.093081 3.452030 3.924876 2.184428 3.842149 5.693995 4.345509 0.000000 5.020206 6.483531 4.910581 4.679318 4.540007 2.673166 3.421417 2.175441 3.926215 2.178133 1.094161 3.446933 5.102611 3.516947 2.505226 5.019036 0.000000 5.897591 6.700938 6.493121 4.570599 4.510585 2.654973 3.420148 3.931173 2.174190 2.179510 3.445511 1.093232 5.757163 3.490262 5.023867 2.527432 4.345568 0.000000 2.4589874 0.2509348 0.2392706 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= 143 143 144 144 144 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4278 NPrTT= 22884 LenC2= 3735 LenP2D= 13104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.31D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 142 142 142 142 142 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -810.752231643541 -810.766486865267 -0.014255221726 -811.000414585564 -0.233927720296 -810.967691728757 0.032722856806 -811.021697345278 -0.054005616521 -811.024762457408 -0.003065112130 -811.024957230211 -0.000194772803 -811.024975575073 -0.000018344861 -811.024978487284 -0.000002912212 -811.025057335011 -0.000078847726 -811.025057376415 -0.000000041404 -811.025057376446 -0.000000000031 -811.025057430296 -0.000000053851 -811.025057445856 -0.000000015560 -811.025057445981 -0.000000000124 -811.025057445996 -0.000000000015 -811.025057445989 0.000000000007 -811.025057446 17 8.087972053681e+02 -3.641770017227e+03 1.155096534780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.58653209e-01 -2.19437562e-01 -1.59580838e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 0.022392408 0.034225716 0.023403815 -0.029671225 -0.013990689 0.015661087 -0.012609555 0.023754075 -0.038382671 -0.056099687 -0.006286507 0.009253408 0.028319099 0.043818637 0.034836130 -0.019635664 -0.073065012 -0.061832939 0.039189918 0.007456104 -0.003851094 0.000660744 0.006374162 -0.009520580 -0.005499957 -0.008427314 0.008072162 -0.030478941 -0.021066682 -0.014326677 -0.003372539 0.006806738 -0.009327143 -0.000225908 -0.009252212 0.006597799 0.020425069 -0.044817918 -0.001010856 0.047075791 0.054794661 0.041873922 -0.004355829 0.002493214 -0.003202547 -0.004119225 -0.002429256 0.003255681 0.003748047 0.002068399 -0.003298249 0.004257454 -0.002456115 0.001798752 0.073065012 0.025738867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -811.070701657679 -811.076040175368 -0.005338517689 -811.076047598394 -0.000007423026 -811.076063177829 -0.000015579435 -811.076073388684 -0.000010210855 -811.076107294290 -0.000033905606 -811.076106570656 0.000000723634 -811.076107474417 -0.000000903761 -811.076107468941 0.000000005475 -811.076107478880 -0.000000009939 -811.076107478971 -0.000000000090 -811.076107478985 -0.000000000014 -811.076107479002 -0.000000000017 -811.076107479 13 8.075407908302e+02 -3.569456631597e+03 1.119839397051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 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 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 -24.330876 -24.326823 -24.324040 -18.864481 -18.822639 -14.061965 -10.217754 -10.055724 -10.012832 -10.002578 -9.950757 -9.949298 -9.948887 -9.948391 -1.224289 -1.143103 -1.133592 -1.047355 -1.020166 -0.913701 -0.824430 -0.753210 -0.723772 -0.683404 -0.621544 -0.604918 -0.572693 -0.550735 -0.548680 -0.540853 -0.473219 -0.442503 -0.440295 -0.434503 -0.433025 -0.422142 -0.416366 -0.412903 -0.411627 -0.403520 -0.391547 -0.386085 -0.375422 -0.368226 -0.365499 -0.355231 -0.336604 -0.300019 -0.272099 -0.268943 -0.232327 -0.085723 -0.078560 -0.010012 0.001454 0.005715 0.009754 0.034615 0.040165 0.058018 0.081492 0.096323 0.114942 0.115291 0.125678 0.139580 0.169620 0.185154 0.185982 0.216502 0.225894 0.232233 0.235711 0.255844 0.270233 0.274217 0.293591 0.297889 0.304765 0.312298 0.329199 0.340186 0.345987 0.348608 0.368195 0.374491 0.385538 0.397685 0.402476 0.413790 0.435273 0.461063 0.513780 0.544229 0.571519 0.581641 0.595819 0.600470 0.608884 0.642360 0.682719 0.691404 0.700238 0.707877 0.744821 0.757500 0.778607 0.785522 0.824790 0.836119 0.854934 0.879631 0.903939 0.912873 0.921383 0.939002 0.968025 0.976769 1.010572 1.054715 1.087833 1.107682 1.139721 1.150700 1.186515 1.221133 1.299208 1.312667 1.431059 1.597574 1.671160 1.745939 1.829525 2.160589 22.186452 22.233646 22.342160 22.470062 22.535237 22.575871 22.658240 22.726937 31.464527 41.448612 41.492397 52.865837 52.901727 53.041864 37.166454 37.166706 37.166827 29.114046 29.117795 22.042886 15.968344 15.954433 15.957260 15.957886 15.954457 15.954678 15.954473 15.954874 3.189427 3.845075 3.867996 2.793525 2.762117 2.185831 1.641738 1.929635 1.626870 2.264983 2.544025 1.582975 2.216336 2.618661 2.501272 1.448848 1.519067 2.276836 1.910677 1.505159 2.037169 1.478592 2.192670 2.659006 2.253962 2.692482 2.395963 3.000995 2.474954 2.553264 3.153179 1.970611 2.164175 1.964669 2.158974 1.154090 1.803469 1.772440 1.406840 2.362908 3.956744 2.351969 3.224402 2.384142 3.390074 2.866567 2.105485 1.986170 1.313026 1.350351 1.570669 1.677401 2.216184 2.110628 1.028903 1.159659 1.359040 1.920695 1.363386 1.659468 1.607823 1.336620 1.654866 1.733657 1.472628 1.791559 1.603579 1.617789 1.712584 1.534029 1.598147 1.804552 1.923524 1.805327 2.128483 2.134676 2.100271 1.524129 2.509648 2.053011 2.775100 2.884758 2.494536 2.372905 2.576601 2.650680 2.316490 2.631582 2.922481 2.539821 3.017669 3.130806 2.574316 2.991714 2.753965 2.596464 3.032268 3.634823 3.191433 3.690542 3.403192 3.299888 3.234045 3.159056 3.091467 3.064569 3.350046 3.379801 2.901731 2.960803 2.802342 3.078009 2.731341 3.818930 2.998208 4.930731 5.460648 6.201994 6.311829 6.503991 57.387451 57.406126 57.404478 57.407850 57.407525 57.392182 57.396964 57.382220 80.067533 105.845748 105.845449 135.444658 135.438577 135.429910 8.075407908302D+02 PT1170.200S 2017-06-20T03:28:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O O N C C C C C C C C H H H H -0.126121 -0.109774 -0.122805 -0.262109 -0.101944 -0.045229 0.348095 -0.332946 -0.341185 0.308197 -0.350863 -0.341201 0.383535 0.049145 0.264030 0.264967 0.257436 0.258772 0.00000 -14.06196 -10.21775 -10.05572 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1.31267 1.43106 1.59757 1.67116 1.74594 1.82953 2.16059 22.18645 22.23365 22.34216 22.47006 22.53524 22.57587 22.65824 22.72694 31.46453 41.44861 41.49240 52.86584 52.90173 53.04186 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 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 -24.33088 -24.32682 -24.32404 -18.86448 -18.82264 -14.06196 -10.21775 -10.05572 -10.01283 -10.00258 -9.95076 -9.94930 -9.94889 -9.94839 -1.22429 -1.14310 -1.13359 -1.04736 -1.02017 -0.91370 -0.82443 -0.75321 -0.72377 -0.68340 -0.62154 -0.60492 -0.57269 -0.55074 -0.54868 -0.54085 -0.47322 -0.44250 -0.44029 -0.43450 -0.43303 -0.42214 -0.41637 -0.41290 -0.41163 -0.40352 -0.39155 -0.38608 -0.37542 -0.36823 -0.36550 -0.35523 -0.33660 -0.30002 -0.27210 -0.26894 -0.23233 -0.08572 -0.07856 -0.01001 0.00145 0.00572 0.00975 0.03462 0.04017 0.05802 0.08149 0.09632 0.11494 0.11529 0.12568 0.13958 0.16962 0.18515 0.18598 0.21650 0.22589 0.23223 0.23571 0.25584 0.27023 0.27422 0.29359 0.29789 0.30476 0.31230 0.32920 0.34019 0.34599 0.34861 0.36820 0.37449 0.38554 0.39768 0.40248 0.41379 0.43527 0.46106 0.51378 0.54423 0.57152 0.58164 0.59582 0.60047 0.60888 0.64236 0.68272 0.69140 0.70024 0.70788 0.74482 0.75750 0.77861 0.78552 0.82479 0.83612 0.85493 0.87963 0.90394 0.91287 0.92138 0.93900 0.96803 0.97677 1.01057 1.05471 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-0.15536 0.04069 -0.22636 0.01864 -0.44117 0.41754 -0.83799 -0.14523 -0.11096 0.85721 -0.09966 -0.28286 -0.06739 -0.77342 0.22808 0.59753 0.07897 0.77225 0.11121 -0.82075 -0.10786 -0.42414 1.21955 1.62286 -0.85743 -0.05860 0.30666 -0.15544 -0.77368 -1.55270 -0.81633 0.07875 -0.53266 -0.95150 0.32961 -0.20341 -1.46496 -0.93951 1.12056 -0.39403 0.29675 2.40206 0.98606 -0.65557 0.16342 1.09363 1.09185 0.15209 -0.24723 -0.03057 0.22721 -0.25313 0.22032 -0.26293 -0.14428 0.74047 0.08020 -0.17371 0.73275 0.22716 1.47185 2.00387 -0.60947 0.77912 0.53357 1.45294 -2.29002 0.19238 -0.83958 -2.23494 -0.06712 2.59647 -0.02417 -0.47526 0.05496 0.04176 -0.01020 -0.09641 -0.06832 -0.06420 -0.09743 0.14038 -0.01458 0.01363 0.06962 -0.02853 -0.01052 -0.04713 -0.00040 -0.00256 0.00826 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13105 0.86121 1.03308 0.91028 1.40596 1.18924 1.30934 0.49665 0.37535 0.44676 1.13104 0.86121 1.03629 0.89841 1.15346 1.36581 1.39082 0.33969 0.46640 0.48183 1.13105 0.86122 1.03210 0.91235 1.40721 1.38109 1.11611 0.49893 0.48072 0.34803 1.13228 0.85936 0.94632 0.88066 0.98146 1.15268 1.32558 0.16365 0.33814 0.46246 1.13263 0.85903 0.99168 0.84361 1.02444 1.16213 1.16483 0.20084 0.39203 0.39653 1.15891 0.83141 0.81622 0.52785 0.98717 1.08907 1.08873 -0.29742 0.35596 0.37005 1.17446 0.81404 0.77489 0.32283 0.70825 0.91326 0.90656 -0.07321 0.05247 0.05086 1.17434 0.81412 0.75230 0.53155 0.93019 0.85711 0.84468 0.06121 0.15331 0.16523 1.17436 0.81411 0.75344 0.55007 0.91732 0.86637 0.84314 0.04667 0.18372 0.18001 1.17433 0.81425 0.76357 0.28723 0.80573 0.89740 0.89158 0.00746 -0.02992 0.00304 1.17438 0.81406 0.75462 0.55616 0.90905 0.86060 0.84393 0.07122 0.18539 0.18210 1.17438 0.81408 0.75579 0.54486 0.92457 0.84937 0.84033 0.10599 0.15696 0.17832 1.17481 0.81419 0.82473 0.19654 0.78261 0.75300 0.74329 0.09541 0.11743 0.09615 1.17436 0.81468 0.77295 0.35222 0.94313 0.80937 0.80697 0.15522 0.14225 0.14176 0.50922 0.21335 0.50897 0.21833 0.51091 0.22993 0.51163 0.22713 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O O N C C C C C C C C H H H H -0.158914 -0.124965 -0.168795 -0.242583 -0.167749 0.072051 0.355592 -0.284039 -0.329212 0.385315 -0.351518 -0.344659 0.401841 -0.112892 0.277434 0.272702 0.259151 0.261241 0.00000 9.85422220e-02 -2.77521597e-01 5.00399386e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2505 -0.7054 0.1272 0.7593 -106.9872 -75.3036 -75.1720 -2.6093 0.6771 -5.3107 -21.1663 10.5173 10.6490 -2.6093 0.6771 -5.3107 -120.6634 13.9585 17.1587 4.8444 -10.4516 10.9323 4.0309 4.0697 8.0726 -3.6048 -5306.6138 -323.3221 -269.1858 -140.3243 14.9369 -26.9963 47.7149 -13.7772 54.1193 -745.6470 -727.0455 -84.4632 17.2760 1.5841 -5.8069 0 -811.0761075 4.558E-9 4.979E-4 -15.7366202,7.8193849,7.9172353,-1.9399741,0.5034203,-3.9483383 C01 [X(C8H4F3N1O2)] 0.0985422 -0.2775216 0.0500399 @ 0.000090843 0.000312431 0.000149566 0.000016966 -0.000128996 -0.000159699 0.000097334 0.000174538 -0.000465512 0.000196002 0.000384467 0.000583637 -0.000365357 -0.000391551 -0.000124492 0.000761241 0.000619905 -0.001071591 0.000370710 0.000296782 -0.000952930 0.000174514 0.000246322 0.000072083 0.000102818 -0.000380304 0.000272561 -0.000904071 -0.001447049 0.001594258 -0.000803690 0.000114505 -0.000245922 -0.000338449 0.000081352 -0.000104233 -0.000547204 -0.000366486 0.000131213 0.000952065 0.000796832 0.000168861 0.000096078 0.000119923 -0.000155915 0.000050415 -0.000115029 0.000014090 -0.000155515 -0.000111633 0.000105152 0.000205299 -0.000206010 0.000188872 199.08630959999994 AuxInfo=1/0/N:11,12,8,9,14,10,7,13,1,2,3,6,5,4/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,12.2,13.1/rA:18FFFOO1N2C3C3C3C3C3C3CC2HHHH/rB:;;;;;s4;s7;s7;s6;s8s10;s9s10;s1s2s3s4;s5s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000092298 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H4F3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.08630959999994 0 1 AuxInfo=1/0/N:11,12,8,9,14,10,7,13,1,2,3,6,5,4/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,12.2,13.1/rA:18FFFOO1N2C3C3C3C3C3C3CC2HHHH/rB:;;;;;s4;s7;s7;s6;s8s10;s9s10;s1s2s3s4;s5s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5245.inp" -scrdir="/scratch/" chk=000092298-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 000092298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 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 1 1 0 0 2 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 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| 0.001612 0.000503 0.098958 0.039096 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.369584e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.0003321752 148 352 148 51 51 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.08630959999994 AuxInfo=1/0/N:11,12,8,9,14,10,7,13,1,2,3,6,5,4/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,12.2,13.1/rA:18FFFOO1N2C3C3C3C3C3C3CC2HHHH/rB:;;;;;s4;s7;s7;s6;s8s10;s9s10;s1s2s3s4;s5s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.276483 0.000000 2.267930 2.268081 0.000000 2.337967 2.239471 2.343912 0.000000 8.765921 10.179817 9.125518 8.051427 0.000000 6.446395 7.758962 6.780417 5.623995 2.428032 0.000000 2.885883 3.606425 3.076711 1.444764 6.611499 4.183550 0.000000 3.193511 4.360781 3.066130 2.512470 6.064931 3.718304 1.409486 0.000000 3.949759 4.544099 4.432046 2.397395 6.048456 3.706533 1.405870 2.463407 0.000000 5.171417 6.385548 5.480075 4.245186 3.807524 1.379496 2.804128 2.456184 2.452122 0.000000 4.401686 5.736889 4.439450 3.776596 4.693574 2.432987 2.424588 1.410098 2.832088 1.420168 0.000000 4.980134 5.876540 5.469371 3.700480 4.678357 2.422824 2.423849 2.837984 1.406348 1.422791 2.457741 0.000000 1.417266 1.391916 1.426771 1.374753 8.912445 6.505006 2.452921 3.008230 3.616354 5.145245 4.390222 4.826621 0.000000 7.591972 8.962163 7.940094 6.830612 1.221053 1.206990 5.390507 4.875047 4.860007 2.586486 3.529281 3.515219 7.700489 0.000000 2.988377 4.165769 2.407201 2.786352 6.842265 4.602752 2.187406 1.092791 3.455185 3.445572 2.173480 3.930693 2.806477 5.697009 0.000000 4.268211 4.465396 4.864187 2.571144 6.837864 4.603021 2.165487 3.443785 1.093081 3.452030 3.924876 2.184428 3.842149 5.693995 4.345509 0.000000 5.020206 6.483531 4.910582 4.679318 4.540007 2.673166 3.421417 2.175441 3.926215 2.178134 1.094161 3.446933 5.102612 3.516947 2.505227 5.019036 0.000000 5.897591 6.700937 6.493122 4.570599 4.510586 2.654974 3.420148 3.931174 2.174190 2.179510 3.445512 1.093232 5.757164 3.490262 5.023868 2.527433 4.345569 0.000000 C8H4F3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.08630959999994 AuxInfo=1/0/N:11,12,8,9,14,10,7,13,1,2,3,6,5,4/E:(1,2)(3,4)(9,10,11)/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,12.2,13.1/rA:18FFFOO1N2C3C3C3C3C3C3CC2HHHH/rB:;;;;;s4;s7;s7;s6;s8s10;s9s10;s1s2s3s4;s5s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 2.4589876 0.2509348 0.2392706 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= 4278 NPrTT= 22884 LenC2= 3735 LenP2D= 13104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.31D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 142 142 142 142 142 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -810.806192244920 -810.731253514151 0.074938730770 -810.942173810609 -0.210920296459 -810.736652926443 0.205520884166 -811.051702623108 -0.315049696665 -811.073302721730 -0.021600098623 -811.076033076715 -0.002730354985 -811.076142370482 -0.000109293767 -811.076146654679 -0.000004284196 -811.076134454589 0.000012200089 -811.076134226405 0.000000228184 -811.076134684020 -0.000000457615 -811.076134693301 -0.000000009281 -811.076134761197 -0.000000067896 -811.076134763828 -0.000000002631 -811.076134764145 -0.000000000317 -811.076134764171 -0.000000000026 -811.076134764180 -0.000000000009 -811.076134764 18 8.075406452637e+02 -3.569456273746e+03 1.119839161543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532065. IVT= 86314 IEndB= 86314 NGot= 939524096 MDV= 878645932 LenX= 878645932 LenY= 878623587 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451420. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.68D-15 1.75D-09 XBig12= 4.46D+02 1.68D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.68D-15 1.75D-09 XBig12= 2.13D+02 5.32D+00. 54 vectors produced by pass 2 Test12= 8.68D-15 1.75D-09 XBig12= 9.17D-01 1.46D-01. 54 vectors produced by pass 3 Test12= 8.68D-15 1.75D-09 XBig12= 6.34D-04 4.65D-03. 51 vectors produced by pass 4 Test12= 8.68D-15 1.75D-09 XBig12= 2.73D-07 6.27D-05. 15 vectors produced by pass 5 Test12= 8.68D-15 1.75D-09 XBig12= 4.76D-11 7.73D-07. 3 vectors produced by pass 6 Test12= 8.68D-15 1.75D-09 XBig12= 8.67D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 285 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.692 7.097 87.493 -6.696 1.952 45.746 365.279 22.367 178.425 -20.620 4.446 70.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT588.800S 2017-06-20T03:31:22.000+02:00 -24.33087 -24.32683 -24.32405 -18.86449 -18.82264 -14.06197 -10.21776 -10.05573 -10.01283 -10.00258 -9.95076 -9.94930 -9.94889 -9.94839 -1.22429 -1.14311 -1.13360 -1.04736 -1.02017 -0.91370 -0.82443 -0.75321 -0.72377 -0.68341 -0.62155 -0.60492 -0.57270 -0.55074 -0.54868 -0.54086 -0.47322 -0.44251 -0.44030 -0.43450 -0.43303 -0.42214 -0.41637 -0.41290 -0.41163 -0.40352 -0.39155 -0.38609 -0.37543 -0.36823 -0.36550 -0.35523 -0.33661 -0.30002 -0.27210 -0.26894 -0.23233 -0.08572 -0.07856 -0.01001 0.00145 0.00571 0.00975 0.03461 0.04016 0.05801 0.08149 0.09632 0.11494 0.11529 0.12568 0.13958 0.16962 0.18514 0.18599 0.21647 0.22586 0.23224 0.23570 0.25583 0.27023 0.27420 0.29358 0.29788 0.30477 0.31229 0.32918 0.34016 0.34595 0.34860 0.36819 0.37445 0.38554 0.39772 0.40247 0.41378 0.43526 0.46107 0.51378 0.54425 0.57152 0.58163 0.59582 0.60046 0.60890 0.64233 0.68272 0.69140 0.70021 0.70786 0.74482 0.75749 0.77861 0.78551 0.82477 0.83612 0.85493 0.87960 0.90393 0.91285 0.92136 0.93899 0.96802 0.97676 1.01056 1.05471 1.08783 1.10765 1.13972 1.15070 1.18651 1.22112 1.29921 1.31264 1.43105 1.59757 1.67119 1.74596 1.82955 2.16059 22.18645 22.23364 22.34215 22.47006 22.53524 22.57587 22.65824 22.72694 31.46452 41.44861 41.49239 52.86583 52.90173 53.04186 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F O O N C C C C C C C C H H H H -0.158906 -0.124963 -0.168787 -0.242579 -0.167747 0.072076 0.355431 -0.283830 -0.329271 0.385287 -0.351542 -0.344596 0.401825 -0.112923 0.277436 0.272714 0.259155 0.261218 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 F F F O O N C C C C C C C C -0.158906 -0.124963 -0.168787 -0.242579 -0.167747 0.072076 0.355431 -0.006394 -0.056556 0.385287 -0.092387 -0.083378 0.401825 -0.112923 0.00000 -9.62384837e-02 2.47698890e-01 -1.36461046e-01 1.85691885e+02 7.09721528e+00 8.74926982e+01 -6.69647422e+00 1.95192815e+00 4.57464706e+01 -46.1736 -16.0121 -5.3796 -5.0028 -0.0007 0.0005 0.0009 14.7282 39.2410 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 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 -46.1681 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