Gaussian 09 GINC-KIMIK2026 CBGUSER 000036661 EM64L-G09RevD.01 4-May-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 163.5374 0 1 AuxInfo=1/0/N:6,7,8,9,11,4,10,5,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s4;s6;s7;s1s8s9;s3s5;s5;s6;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31918.inp" -scrdir="/scratch/" chk=000036661.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 000036661 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 10 5 18 11 5 6 7 11 12 8 13 9 14 10 15 10 16 17 1.721 1.4223 0.9726 1.2271 1.4916 1.3948 1.3949 1.5195 1.0963 1.3949 1.0867 1.3949 1.0865 1.3949 1.0871 1.3948 1.087 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 2 2 2 4 4 11 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 3 3 5 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 6 7 7 4 11 12 11 12 12 8 13 13 9 14 14 10 15 15 10 16 16 8 9 9 5 17 17 107.53 120.0068 119.9872 120.006 110.1663 109.5545 107.2285 111.8118 110.1073 107.8386 119.9925 120.7291 119.2783 119.9954 121.4543 118.5462 120.0069 119.1952 120.7979 120.0033 119.2111 120.7854 120.0021 120.0019 119.9959 124.4398 120.4473 115.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 6 6 6 7 7 7 5 5 7 7 5 5 6 6 2 2 4 4 12 12 4 4 13 13 4 4 14 14 6 6 15 15 7 7 16 16 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 11 12 2 11 12 2 11 12 8 13 8 13 9 14 9 14 3 17 3 17 3 17 10 15 10 15 10 16 10 16 1 9 1 9 1 8 1 8 -171.3214 65.2773 -51.4985 147.8653 -90.059 29.8014 -32.0775 89.9982 -150.1414 -179.9382 0.1612 0.0046 -179.896 179.9445 -0.8095 0.0017 179.2476 124.4573 -57.0125 2.0313 -179.4384 -119.1521 59.3782 -0.007 -179.9922 179.895 -0.0902 -0.0055 179.8444 -179.2733 0.5766 179.9482 0.0031 -0.0669 179.9881 -179.9419 0.0031 0.2106 -179.8444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 108 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= 3570 NPrTT= 18017 LenC2= 3321 LenP2D= 11724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.23D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00270 0.01104 0.01618 0.02063 0.02157 0.02158 0.02160 0.02167 0.02188 0.02218 0.02292 0.04652 0.05721 0.07099 0.07820 0.14438 0.15931 0.15986 0.16042 0.16261 0.16368 0.17267 0.19843 0.20906 0.22053 0.22839 0.22908 0.23927 0.25066 0.27683 0.29252 0.33119 0.33895 0.34986 0.35160 0.35270 0.35484 0.36286 0.40591 0.42574 0.42758 0.45194 0.46556 0.46862 0.47606 0.53626 0.88176 RFO step: Lambda=-1.16504761D-07. 1 2 3 0.00270695 0.00000333 0.00000000 0.00000249 0.00000090 0.00000090 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 D32 D33 D34 D35 D36 D37 D38 D39 3.44681 2.77727 1.87200 2.36476 2.87229 2.67884 2.67611 2.91655 2.09500 2.66688 2.07179 2.66961 2.06593 2.66310 2.06654 2.66065 2.06695 2.11516 1.91286 2.08899 2.10628 2.08686 1.88982 1.89090 1.96095 1.89385 1.93409 1.89274 2.10526 2.09789 2.08004 2.10139 2.08042 2.10090 2.07034 2.10911 2.10373 2.07407 2.10744 2.10167 2.07576 2.07903 2.12838 2.16562 2.14275 1.97477 -3.02608 1.20637 -0.88428 2.81045 -1.42389 0.65239 -0.38071 1.66813 -2.53877 3.09855 -0.04215 0.00597 -3.13473 -3.10427 0.07033 -0.01218 -3.12077 -2.30067 0.83063 1.93437 -1.21752 -0.16778 2.96352 0.00002 3.13767 3.14073 -0.00480 0.01223 -3.12885 3.12043 -0.02066 3.13792 0.00013 0.00025 -3.13754 3.13918 -0.00622 -0.00292 3.13487 -0.00008 0.00007 0.00004 0.00003 0.00004 -0.00002 0.00000 -0.00012 0.00000 0.00008 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00005 -0.00003 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00016 -0.00004 0.00010 0.00025 -0.00011 0.00002 -0.00027 0.00000 -0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00005 0.00001 0.00000 -0.00022 -0.00006 0.00005 0.00004 0.00004 0.00008 -0.00041 0.00010 -0.00018 0.00038 0.00002 -0.00005 0.00002 -0.00004 0.00000 0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00019 -0.00005 -0.00014 0.00141 0.00122 0.00094 0.00263 0.00281 0.00323 0.00347 0.00365 0.00407 0.00068 0.00097 -0.00015 0.00014 -0.00076 -0.00110 0.00009 -0.00025 -0.00190 -0.00184 -0.00205 -0.00199 -0.00211 -0.00205 0.00018 0.00016 -0.00011 -0.00012 -0.00006 0.00002 0.00029 0.00036 -0.00010 -0.00015 -0.00009 -0.00014 0.00005 0.00009 -0.00003 0.00001 -0.00026 -0.00001 0.00008 -0.00001 0.00011 0.00001 0.00000 -0.00029 0.00002 0.00018 -0.00007 -0.00003 0.00003 -0.00005 -0.00002 0.00004 -0.00001 -0.00004 0.00028 0.00023 -0.00025 0.00003 -0.00014 -0.00001 0.00012 0.00031 -0.00035 0.00008 -0.00009 0.00018 -0.00009 -0.00002 0.00003 -0.00001 0.00007 -0.00009 0.00002 0.00008 0.00002 -0.00010 0.00013 -0.00004 -0.00009 -0.00002 -0.00018 0.00019 -0.00066 -0.00096 -0.00112 0.00077 0.00085 0.00094 0.00091 0.00100 0.00108 0.00013 0.00016 0.00000 0.00003 -0.00022 -0.00003 -0.00007 0.00012 -0.00012 -0.00028 -0.00013 -0.00028 0.00006 -0.00010 0.00004 -0.00006 0.00001 -0.00009 0.00010 -0.00014 -0.00009 -0.00033 -0.00009 -0.00001 0.00000 0.00009 0.00002 -0.00006 0.00026 0.00018 -0.00021 0.00015 0.00004 0.00009 0.00036 -0.00010 0.00002 -0.00057 0.00002 0.00016 -0.00006 -0.00006 0.00000 -0.00007 -0.00001 0.00008 0.00000 -0.00004 0.00006 0.00017 -0.00020 0.00007 -0.00009 0.00007 -0.00029 0.00042 -0.00053 0.00046 -0.00006 0.00013 -0.00007 -0.00006 0.00003 0.00003 0.00005 -0.00006 0.00001 0.00008 0.00003 -0.00011 0.00013 -0.00005 -0.00009 0.00017 -0.00022 0.00005 0.00074 0.00026 -0.00018 0.00340 0.00366 0.00417 0.00439 0.00464 0.00515 0.00082 0.00113 -0.00015 0.00017 -0.00097 -0.00112 0.00002 -0.00014 -0.00202 -0.00212 -0.00217 -0.00227 -0.00205 -0.00215 0.00022 0.00011 -0.00010 -0.00020 0.00004 -0.00012 0.00020 0.00004 -0.00020 -0.00016 -0.00009 -0.00005 0.00007 0.00003 0.00023 0.00019 3.44661 2.77741 1.87203 2.36485 2.87265 2.67875 2.67613 2.91599 2.09502 2.66704 2.07173 2.66955 2.06593 2.66303 2.06652 2.66073 2.06695 2.11513 1.91291 2.08916 2.10609 2.08693 1.88973 1.89097 1.96067 1.89427 1.93356 1.89319 2.10519 2.09802 2.07997 2.10134 2.08045 2.10093 2.07039 2.10905 2.10374 2.07416 2.10747 2.10155 2.07590 2.07899 2.12830 2.16579 2.14253 1.97481 -3.02534 1.20663 -0.88446 2.81385 -1.42023 0.65656 -0.37632 1.67278 -2.53361 3.09937 -0.04102 0.00582 -3.13457 -3.10524 0.06921 -0.01216 -3.12090 -2.30269 0.82851 1.93219 -1.21979 -0.16983 2.96137 0.00023 3.13778 3.14063 -0.00501 0.01227 -3.12897 3.12062 -0.02062 3.13772 -0.00003 0.00016 -3.13759 3.13925 -0.00619 -0.00269 3.13505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000026 0.009573 0.002707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.217419e-07 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 10 5 18 11 5 6 7 11 12 8 13 9 14 10 15 10 16 17 1.824 1.4697 0.9906 1.2514 1.5199 1.4176 1.4161 1.5434 1.1086 1.4113 1.0963 1.4127 1.0932 1.4093 1.0936 1.408 1.0938 1.1193 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 6 2 2 2 4 4 11 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 3 3 5 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 6 7 7 4 11 12 11 12 12 8 13 13 9 14 14 10 15 15 10 16 16 8 9 9 5 17 17 109.5987 119.6901 120.6812 119.5682 108.2788 108.3406 112.3543 108.5095 110.815 108.4458 120.6223 120.2001 119.1776 120.4011 119.1993 120.3724 118.6217 120.843 120.5349 118.8357 120.7476 120.4167 118.9325 119.1198 121.9474 124.0808 122.7707 113.1458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 18 6 6 6 7 7 7 5 5 7 7 5 5 6 6 2 2 4 4 12 12 4 4 13 13 4 4 14 14 6 6 15 15 7 7 16 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 11 12 2 11 12 2 11 12 8 13 8 13 9 14 9 14 3 17 3 17 3 17 10 15 10 15 10 16 10 16 1 9 1 9 1 8 1 -173.3818 69.1199 -50.6655 161.027 -81.583 37.3794 -21.813 95.577 -145.4605 177.5338 -2.4151 0.3419 -179.607 -177.8615 4.0297 -0.698 -178.8068 -131.8184 47.5917 110.8311 -69.7587 -9.6129 169.7973 0.0011 179.7754 179.9505 -0.2752 0.7009 -179.2701 178.7874 -1.1836 179.7895 0.0072 0.0144 -179.7679 179.8616 -0.3565 -0.1673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:6,7,8,9,11,4,10,5,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s4;s6;s7;s1s8s9;s3s5;s5;s6;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;; 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74381 1.22405 0.97427 1.01002 1.08708 0.92260 1.78366 1.80301 1.80240 0.22822 0.22719 0.22729 0.68789 0.92809 0.91977 0.53283 0.95579 0.94699 1.13232 0.85945 0.94564 0.91661 1.06725 1.05273 1.33816 0.28033 0.33117 0.50517 1.13255 0.85912 0.98353 0.85161 1.31996 1.01714 1.02969 0.38986 0.28754 0.27206 1.17430 0.81398 0.75793 0.35030 0.89143 0.87729 0.85821 -0.17260 -0.03696 -0.02988 1.17430 0.81395 0.74351 0.62471 0.91891 0.75202 0.94691 0.12739 0.02266 0.18113 1.17435 0.81403 0.75313 0.53292 0.92209 0.86381 0.85025 0.09816 0.18209 0.22450 1.17435 0.81400 0.75483 0.53495 0.92649 0.86804 0.83824 0.06154 0.19488 0.18050 1.17434 0.81407 0.75314 0.49870 0.92697 0.86519 0.84337 0.04113 0.15077 0.13034 1.17435 0.81405 0.75293 0.50525 0.92413 0.85922 0.85089 0.00062 0.13319 0.17959 1.17437 0.81398 0.75417 0.61167 0.79848 0.91081 0.89352 -0.06054 0.13050 0.14451 1.17465 0.81394 0.80474 0.43716 0.95596 0.75592 0.77678 0.13113 0.13262 0.09107 0.52026 0.25017 0.51988 0.24263 0.51550 0.21587 0.51612 0.23077 0.51610 0.23020 0.51792 0.31110 0.49742 0.14885 -3.5077 -0.5997 -2.6337 4.4272 -61.3064 -72.9999 -69.7644 3.3567 6.7268 -7.4658 6.7171 -4.9763 -1.7408 3.3567 6.7268 -7.4658 -156.1094 -0.6242 -7.8885 -15.8614 -13.5874 -22.1487 -23.2376 -3.8803 -5.8016 -1.3605 -2257.4170 -400.0131 -282.8678 45.5282 15.5605 -5.7370 -9.1094 -23.3877 -3.0366 -461.8992 -448.3578 -105.4096 -6.3666 2.6845 6.5438 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:6,7,8,9,11,4,10,5,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s4;s6;s7;s1s8s9;s3s5;s5;s6;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.778897 0.000000 7.501748 3.503788 0.000000 4.632424 2.423097 3.413401 0.000000 6.151569 1.469668 2.472335 1.519949 0.000000 4.104269 3.730018 3.768475 1.417583 2.540516 0.000000 4.108085 2.753871 4.495871 1.416136 2.551923 2.448715 0.000000 2.792835 4.861967 5.026018 2.457491 3.843237 1.411254 2.835308 0.000000 2.794398 4.154767 5.597879 2.454778 3.850323 2.830626 1.412698 2.463358 0.000000 1.823975 5.004995 5.794048 2.808455 4.327667 2.425492 2.428303 1.409253 1.407954 0.000000 6.763628 2.443235 1.251377 2.486297 1.543372 3.238219 3.382052 4.474674 4.582605 5.003529 0.000000 6.636456 2.151355 2.601306 2.176434 1.108624 2.721385 3.404041 4.106121 4.588576 4.842409 2.166518 0.000000 4.961273 4.119272 3.450071 2.185193 2.747737 1.096346 3.444799 2.168459 3.926959 3.418113 3.279193 2.541164 0.000000 4.974314 2.367998 4.747873 2.170524 2.748916 3.435242 1.093242 3.928320 2.180063 3.424975 3.522917 3.706026 4.343274 0.000000 2.921491 5.846102 5.620904 3.452247 4.723062 2.184030 3.928835 1.093565 3.450856 2.178954 5.262894 4.823014 2.506472 5.021849 0.000000 2.922579 4.788650 6.507029 3.449626 4.734344 3.924348 2.184503 3.450439 1.093784 2.176707 5.426123 5.538450 5.020659 2.524744 4.348068 0.000000 6.766762 2.655305 2.082081 2.861940 2.234475 3.791914 3.308430 4.829967 4.461374 5.083913 1.119296 3.121516 4.071891 3.240398 5.697040 5.141316 0.000000 7.749438 0.990617 3.538387 3.289686 2.029269 4.496407 3.741457 5.721068 5.144558 5.962237 2.697335 2.377722 4.707542 3.311103 6.657332 5.768501 2.985485 0.000000 2.3883498 0.4329710 0.3913504 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= 128 128 128 128 128 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 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= 3570 NPrTT= 18017 LenC2= 3296 LenP2D= 11589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 8.43D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.616617597747 -918.583891351524 0.032726246223 -918.791304565090 -0.207413213566 -918.798575476387 -0.007270911297 -918.839629353913 -0.041053877526 -918.841755959823 -0.002126605910 -918.841882611826 -0.000126652003 -918.841910773000 -0.000028161174 -918.841913386704 -0.000002613705 -918.841962456008 -0.000049069303 -918.841962447535 0.000000008473 -918.841962482054 -0.000000034520 -918.841962610965 -0.000000128910 -918.841962625578 -0.000000014613 -918.841962626015 -0.000000000437 -918.841962626056 -0.000000000042 -918.841962626049 0.000000000007 -918.841962626 17 9.161620796431e+02 -3.452362474031e+03 9.738425061635e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38003361e+00 -2.35923842e-01 -1.03617073e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.045563935 0.002731969 0.007114836 0.000581997 -0.027609813 0.011501159 0.011143942 0.020653731 0.024289270 -0.007466390 -0.006114667 -0.005652177 0.007681170 0.015808061 -0.007443206 -0.000226115 0.003257007 -0.002588314 0.000938810 -0.004725410 0.008233805 0.005194267 0.010987290 -0.007707685 0.003047101 -0.008238350 0.008217358 -0.029829561 -0.001683794 -0.005042601 -0.007711846 -0.004746534 -0.011805745 0.000000018 0.011015339 -0.010414918 -0.002856668 0.003643601 -0.004411586 -0.004992699 -0.003225652 -0.000476183 0.004756969 0.002889988 -0.001655687 0.004206867 -0.002437911 0.003159350 -0.012946478 -0.003933958 -0.001849050 -0.017085319 -0.008270896 -0.003468627 0.045563935 0.011539985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.860983584096 -918.861172716387 -0.000189132290 -918.861165816021 0.000006900366 -918.861175172494 -0.000009356473 -918.861214870192 -0.000039697698 -918.861213697496 0.000001172696 -918.861215082624 -0.000001385128 -918.861215109486 -0.000000026862 -918.861215152520 -0.000000043034 -918.861215152995 -0.000000000475 -918.861215153139 -0.000000000144 -918.861215153140 -0.000000000001 -918.861215153154 -0.000000000014 -918.861215153 13 9.153816671723e+02 -3.414738367023e+03 9.553497373704e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 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 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 -100.708424 -18.796983 -18.789753 -10.005204 -9.985876 -9.977135 -9.939976 -9.931577 -9.931190 -9.930178 -9.926220 -9.187436 -7.013182 -6.999516 -6.999100 -0.983108 -0.962145 -0.819464 -0.776235 -0.716493 -0.700631 -0.647288 -0.577580 -0.560592 -0.536570 -0.498364 -0.476360 -0.431927 -0.428775 -0.416833 -0.404562 -0.397743 -0.391982 -0.362047 -0.356067 -0.336952 -0.330586 -0.315668 -0.295967 -0.274044 -0.268341 -0.249036 -0.235239 -0.215459 -0.104162 -0.060522 -0.051275 -0.019971 0.024684 0.069876 0.084721 0.095634 0.097511 0.126993 0.135167 0.138969 0.148336 0.169701 0.177094 0.202349 0.216533 0.228473 0.249358 0.262168 0.274905 0.289667 0.301638 0.314059 0.317857 0.333794 0.338453 0.349442 0.362530 0.372172 0.383905 0.391704 0.398388 0.403977 0.412482 0.430055 0.446411 0.485914 0.501180 0.502490 0.504083 0.528696 0.600143 0.605685 0.615968 0.622261 0.674824 0.683011 0.692564 0.710889 0.729894 0.751904 0.762648 0.785449 0.800020 0.826406 0.880370 0.908314 0.934919 0.952379 0.965650 1.015777 1.034451 1.037984 1.069424 1.146911 1.166065 1.181714 1.262155 1.327476 1.441889 1.630865 1.672858 5.869649 5.900705 5.904780 8.796809 22.253905 22.441432 22.502103 22.551826 22.569636 22.625305 22.677101 22.757317 41.473544 41.491781 217.697719 137.016895 29.118353 29.117281 15.955606 15.957848 15.956707 15.954907 15.954775 15.955025 15.954832 15.954756 21.398084 20.479085 20.497485 20.497612 2.629548 2.599584 1.833637 2.232687 1.980539 1.620056 1.983327 1.443126 1.691197 1.497842 1.478557 1.391464 1.410724 1.571695 1.469000 1.586052 1.403022 2.096436 1.604027 1.410939 1.792955 1.634738 1.955648 1.791026 2.381693 2.290002 1.171198 1.899134 2.071729 2.054888 1.395311 1.650694 2.662931 1.560072 1.715977 1.602463 1.354009 1.407492 1.432023 1.377280 1.289825 1.456078 1.636323 1.429823 1.013659 1.423386 1.787098 1.329817 1.542572 1.357522 1.556140 1.683145 1.342341 1.515787 1.678778 1.856453 1.914144 1.431962 1.981797 1.793605 1.805863 1.683017 1.776287 2.364472 1.936874 1.890119 2.096476 2.788165 2.523838 2.285658 2.379082 2.994057 2.744308 2.010779 2.993627 2.774279 2.889028 2.377964 2.632154 2.669304 2.563892 2.752924 2.809305 2.727295 2.801582 2.825387 2.908532 2.891266 3.019930 2.929991 3.012181 3.049583 2.849069 3.316108 2.633470 2.727338 3.052779 2.898625 2.709828 2.988219 4.973926 4.860645 16.519104 16.515224 16.580424 34.857222 57.409981 57.403344 57.402567 57.407526 57.398448 57.389905 57.396152 57.383110 105.849852 105.845572 561.913563 9.153816671723D+02 PT1828.600S Thu May 4 22:40:01 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.004977 -0.428832 -0.143061 0.516015 -0.305493 -0.415334 -0.347816 -0.198022 -0.194229 -0.171486 -0.073979 0.229570 0.237493 0.268634 0.253105 0.253702 0.170984 0.353725 0.00000 -9.97713 -9.93998 -9.93158 -9.93119 -9.93018 -9.92622 -9.18744 -7.01318 -6.99952 -6.99910 -0.98311 -0.96215 -0.81946 -0.77624 -0.71649 -0.70063 -0.64729 -0.57758 -0.56059 -0.53657 -0.49836 -0.47636 -0.43193 -0.42878 -0.41683 -0.40456 -0.39774 -0.39198 -0.36205 -0.35607 -0.33695 -0.33059 -0.31567 -0.29597 -0.27404 -0.26834 -0.24904 -0.23524 -0.21546 -0.10416 -0.06052 -0.05128 -0.01997 0.02468 0.06988 0.08472 0.09563 0.09751 0.12699 0.13517 0.13897 0.14834 0.16970 0.17709 0.20235 0.21653 0.22847 0.24936 0.26217 0.27491 0.28967 0.30164 0.31406 0.31786 0.33379 0.33845 0.34944 0.36253 0.37217 0.38390 0.39170 0.39839 0.40398 0.41248 0.43006 0.44641 0.48591 0.50118 0.50249 0.50408 0.52870 0.60014 0.60569 0.61597 0.62226 0.67482 0.68301 0.69256 0.71089 0.72989 0.75190 0.76265 0.78545 0.80002 0.82641 0.88037 0.90831 0.93492 0.95238 0.96565 1.01578 1.03445 1.03798 1.06942 1.14691 1.16606 1.18171 1.26216 1.32748 1.44189 1.63086 1.67286 5.86965 5.90070 5.90478 8.79681 22.25391 22.44143 22.50210 22.55183 22.56964 22.62531 22.67710 22.75732 41.47354 41.49178 217.69772 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 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97459 1.01042 1.08818 0.92818 1.78284 1.80296 1.80172 0.22885 0.22745 0.22773 0.67000 0.92433 0.90653 0.58336 0.97083 0.95647 1.13237 0.85944 0.94617 0.92560 1.06659 1.04842 1.31663 0.29440 0.35479 0.51431 1.13259 0.85910 0.98420 0.85234 0.98303 1.04637 1.32355 0.32616 0.24451 0.42105 1.17438 0.81401 0.75559 0.39983 0.87445 0.88200 0.83561 -0.15307 -0.06556 0.05827 1.17441 0.81400 0.74303 0.63895 0.89469 0.73715 0.93764 0.11421 0.02349 0.18435 1.17439 0.81407 0.75264 0.55232 0.90706 0.87697 0.82845 0.08298 0.16038 0.23158 1.17439 0.81404 0.75400 0.55840 0.91309 0.88787 0.80903 0.06000 0.19967 0.18497 1.17438 0.81410 0.75445 0.51667 0.91536 0.88013 0.82073 0.04915 0.13722 0.13971 1.17438 0.81409 0.75366 0.52100 0.90957 0.87289 0.83340 0.01053 0.10818 0.20002 1.17452 0.81399 0.75283 0.64507 0.75379 0.91232 0.86164 -0.03085 0.07295 0.14920 1.17474 0.81390 0.80595 0.46564 0.69623 0.80775 0.94621 0.13535 0.09448 0.14560 0.51064 0.25105 0.51345 0.23742 0.51002 0.20580 0.51101 0.23044 0.51109 0.23144 0.50531 0.29432 0.48510 0.15434 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.052285 -0.458724 -0.172899 0.424482 -0.261908 -0.380844 -0.355466 -0.201891 -0.197720 -0.105464 -0.085855 0.238313 0.249139 0.284176 0.258558 0.257465 0.200367 0.360554 0.00000 -5.86099130e-01 -6.02782751e-01 -2.79927033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4897 -1.5321 -0.7115 2.2523 -74.4830 -73.9248 -67.7430 9.8517 1.1733 -3.6085 -2.4327 -1.8746 4.3073 9.8517 1.1733 -3.6085 -95.9268 -15.3390 4.3475 1.9760 -44.8886 -8.7774 -27.6877 -2.0424 2.6798 -11.2261 -2673.1544 -482.4195 -241.1139 190.9688 -117.7786 57.0614 20.4538 -135.1184 31.1021 -552.9848 -462.4133 -108.2112 24.0413 -44.0189 5.4253 0 -918.8612152 3.994E-9 5.407E-5 -1.8086452,-1.3937027,3.2023479,7.3244726,0.8723107,-2.6828439 C01 [X(C8H7Cl1O2)] -0.5860991 -0.6027828 -0.279927 @ -0.000078700 -0.000019105 -0.000011732 0.000018244 -0.000055477 0.000000766 -0.000024266 0.000033179 0.000017111 0.000074324 0.000036424 -0.000016788 -0.000089080 0.000175852 0.000110435 -0.000115987 -0.000010423 -0.000054356 -0.000004275 -0.000011791 0.000010093 0.000072887 -0.000010687 0.000047801 -0.000050781 -0.000027282 -0.000020783 0.000126172 0.000057132 -0.000002070 0.000085730 -0.000138030 -0.000081028 0.000035212 -0.000029846 -0.000016644 0.000023246 -0.000004509 0.000024751 -0.000003661 -0.000008750 -0.000004399 -0.000007627 -0.000008010 0.000005343 0.000006574 0.000014329 -0.000000955 -0.000023423 0.000017376 -0.000011755 -0.000044586 -0.000010381 0.000004210 163.5374 AuxInfo=1/0/N:6,7,8,9,11,4,10,5,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s4;s6;s7;s1s8s9;s3s5;s5;s6;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000036661 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.5374 0 1 AuxInfo=1/0/N:6,7,8,9,11,4,10,5,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s4;s6;s7;s1s8s9;s3s5;s5;s6;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-461.inp" -scrdir="/scratch/" chk=000036661-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 000036661 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000155 0.000055 0.010089 0.002606 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.905663e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 625.1457428961 132 304 132 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 163.5374 AuxInfo=1/0/N:6,7,8,9,11,4,10,5,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s4;s6;s7;s1s8s9;s3s5;s5;s6;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.778896 0.000000 7.501748 3.503788 0.000000 4.632424 2.423097 3.413401 0.000000 6.151568 1.469668 2.472335 1.519948 0.000000 4.104269 3.730017 3.768475 1.417583 2.540516 0.000000 4.108085 2.753871 4.495871 1.416136 2.551923 2.448716 0.000000 2.792834 4.861968 5.026019 2.457492 3.843238 1.411255 2.835309 0.000000 2.794397 4.154767 5.597880 2.454778 3.850324 2.830627 1.412699 2.463358 0.000000 1.823975 5.004994 5.794047 2.808455 4.327667 2.425492 2.428303 1.409253 1.407953 0.000000 6.763628 2.443236 1.251377 2.486297 1.543373 3.238219 3.382053 4.474674 4.582605 5.003529 0.000000 6.636456 2.151355 2.601307 2.176434 1.108624 2.721386 3.404042 4.106122 4.588577 4.842409 2.166519 0.000000 4.961273 4.119272 3.450071 2.185193 2.747736 1.096347 3.444800 2.168459 3.926959 3.418113 3.279194 2.541164 0.000000 4.974313 2.367997 4.747872 2.170523 2.748916 3.435242 1.093242 3.928320 2.180063 3.424974 3.522917 3.706026 4.343274 0.000000 2.921491 5.846102 5.620904 3.452247 4.723062 2.184030 3.928836 1.093565 3.450856 2.178955 5.262895 4.823014 2.506473 5.021849 0.000000 2.922579 4.788650 6.507029 3.449626 4.734343 3.924348 2.184503 3.450440 1.093783 2.176707 5.426123 5.538450 5.020660 2.524743 4.348069 0.000000 6.766762 2.655305 2.082081 2.861939 2.234475 3.791914 3.308430 4.829967 4.461375 5.083913 1.119296 3.121516 4.071891 3.240398 5.697041 5.141316 0.000000 7.749438 0.990618 3.538387 3.289686 2.029270 4.496407 3.741458 5.721069 5.144559 5.962237 2.697335 2.377722 4.707542 3.311104 6.657332 5.768501 2.985485 0.000000 C8H7ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:6,7,8,9,11,4,10,5,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:18ClOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;s2s4;s4;s4;s6;s7;s1s8s9;s3s5;s5;s6;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;; 2.3883493 0.4329711 0.3913505 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= 3570 NPrTT= 18017 LenC2= 3296 LenP2D= 11589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 8.43D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 127 127 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -918.666891652364 -918.637817895913 0.029073756452 -918.812014811988 -0.174196916075 -918.818365963169 -0.006351151181 -918.858884145868 -0.040518182699 -918.861005375015 -0.002121229147 -918.861162767656 -0.000157392642 -918.861179693453 -0.000016925797 -918.861185982506 -0.000006289053 -918.861222878357 -0.000036895851 -918.861222741668 0.000000136690 -918.861222934835 -0.000000193167 -918.861223022291 -0.000000087456 -918.861223046151 -0.000000023860 -918.861223047354 -0.000000001203 -918.861223047419 -0.000000000065 -918.861223047429 -0.000000000010 -918.861223047 17 9.153817598466e+02 -3.414738616856e+03 9.553498910656e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712808. 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= 8778 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= 6.79D-15 1.75D-09 XBig12= 3.12D+02 7.47D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.79D-15 1.75D-09 XBig12= 5.73D+01 1.69D+00. 54 vectors produced by pass 2 Test12= 6.79D-15 1.75D-09 XBig12= 5.12D-01 1.58D-01. 54 vectors produced by pass 3 Test12= 6.79D-15 1.75D-09 XBig12= 7.42D-04 3.55D-03. 43 vectors produced by pass 4 Test12= 6.79D-15 1.75D-09 XBig12= 1.42D-07 4.45D-05. 7 vectors produced by pass 5 Test12= 6.79D-15 1.75D-09 XBig12= 1.60D-11 4.04D-07. 2 vectors produced by pass 6 Test12= 6.79D-15 1.75D-09 XBig12= 2.45D-15 6.72D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 268 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.859 -2.412 92.982 -4.291 11.580 56.740 270.957 -11.434 197.872 -14.083 33.924 91.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT510.700S Thu May 4 22:42:16 2017 -100.70842 -18.79698 -18.78975 -10.00520 -9.98588 -9.97713 -9.93997 -9.93157 -9.93119 -9.93018 -9.92622 -9.18743 -7.01318 -6.99951 -6.99909 -0.98311 -0.96214 -0.81946 -0.77623 -0.71649 -0.70063 -0.64729 -0.57758 -0.56059 -0.53657 -0.49836 -0.47636 -0.43193 -0.42877 -0.41683 -0.40456 -0.39774 -0.39198 -0.36205 -0.35606 -0.33695 -0.33059 -0.31567 -0.29597 -0.27405 -0.26834 -0.24904 -0.23524 -0.21546 -0.10416 -0.06052 -0.05127 -0.01997 0.02469 0.06987 0.08472 0.09564 0.09752 0.12700 0.13517 0.13898 0.14834 0.16970 0.17710 0.20238 0.21652 0.22847 0.24935 0.26218 0.27493 0.28966 0.30163 0.31407 0.31785 0.33380 0.33843 0.34946 0.36252 0.37216 0.38390 0.39174 0.39843 0.40397 0.41249 0.43006 0.44640 0.48593 0.50120 0.50249 0.50408 0.52870 0.60011 0.60569 0.61597 0.62226 0.67485 0.68304 0.69256 0.71090 0.72988 0.75189 0.76265 0.78545 0.80003 0.82642 0.88035 0.90831 0.93492 0.95238 0.96565 1.01575 1.03452 1.03799 1.06943 1.14691 1.16607 1.18173 1.26216 1.32746 1.44188 1.63087 1.67286 5.86966 5.90071 5.90478 8.79682 22.25391 22.44144 22.50211 22.55183 22.56964 22.62531 22.67710 22.75732 41.47355 41.49178 217.69772 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O C C C C C C C C H H H H H H H -0.052285 -0.458730 -0.172893 0.424530 -0.261915 -0.380837 -0.355552 -0.201951 -0.197650 -0.105487 -0.085870 0.238339 0.249131 0.284209 0.258602 0.257444 0.200366 0.360549 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C C C C C C -0.052285 -0.098181 -0.172893 0.424530 -0.023576 -0.131705 -0.071344 0.056651 0.059794 -0.105487 0.114496 0.00000 6.06937960e-01 5.51519184e-01 -3.35734719e-01 1.53858810e+02 -2.41204576e+00 9.29821277e+01 -4.29104418e+00 1.15799200e+01 5.67404566e+01 -0.3772 -0.0032 -0.0031 -0.0026 2.3013 13.6071 33.3172 54.0601 88.5750 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 33.2476 54.0548 88.5688 173.0756 194.9206 270.8269 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