Gaussian 09 GINC-KIMIK2158 CBGUSER 000011914 EM64L-G09RevD.01 17-Apr-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 144.0838 0 1 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,11.1/rA:19OOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s2s3s5;s5;s6;s7;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29542.inp" -scrdir="/scratch/" chk=000011914.chk nprocshared=12 mem=21GB #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 000011914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 5 18 11 19 11 5 6 7 11 12 8 13 9 14 10 15 10 16 17 1.4254 0.9726 1.3587 0.981 1.2241 1.4916 1.3948 1.3948 1.5261 1.0964 1.3949 1.0868 1.395 1.0863 1.3948 1.0862 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 5 11 5 5 6 1 1 1 4 4 11 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 2 3 1 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 19 6 7 7 4 11 12 11 12 12 8 13 13 9 14 14 10 15 15 10 16 16 9 17 17 3 5 5 108.3374 111.8637 119.9975 119.9967 120.0058 110.0348 108.4382 107.0085 113.4281 111.1297 106.5323 120.0002 120.6977 119.302 119.9951 121.8491 118.1461 119.9982 120.0033 119.9985 120.0018 120.0199 119.9779 119.9989 119.9972 120.0038 122.5728 112.8573 124.5545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 18 18 18 19 19 6 6 6 7 7 7 5 5 7 7 5 5 6 6 1 1 4 4 12 12 4 4 13 13 4 4 14 14 6 6 15 15 7 7 16 16 1 1 1 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 11 11 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 3 5 1 11 12 1 11 12 8 13 8 13 9 14 9 14 2 3 2 3 2 3 10 15 10 15 10 16 10 16 9 17 9 17 8 17 8 17 48.9151 -75.6739 169.7654 0.6297 179.2604 88.3191 -150.0183 -30.0224 -91.6649 29.9977 149.9937 -179.9786 -0.0906 0.0054 179.8934 179.985 1.133 0.0011 -178.8509 -174.097 4.502 63.3525 -118.0486 -59.2245 119.3745 -0.0114 179.9464 -179.901 0.0568 -0.0015 -179.7409 178.8925 -0.8469 0.011 179.9237 -179.9468 -0.0342 -0.0045 -179.9172 179.735 -0.1776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3245 LenP2D= 11745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 9.56D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00233 0.00902 0.01616 0.01875 0.02143 0.02154 0.02161 0.02163 0.02173 0.02201 0.02275 0.02389 0.04064 0.05423 0.06659 0.07829 0.14525 0.15203 0.15994 0.16001 0.16024 0.16071 0.17190 0.17406 0.21538 0.21994 0.22204 0.23531 0.23875 0.25116 0.26496 0.33593 0.34156 0.34751 0.35262 0.35270 0.35295 0.35331 0.36632 0.41150 0.42332 0.42814 0.45024 0.45152 0.46568 0.46981 0.48961 0.51450 0.53023 0.89829 RFO step: Lambda=-3.71468632D-08. 1 2 0.00145605 0.00000080 0.00000051 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.74647 1.88359 2.62205 1.88217 2.36643 2.91738 2.67847 2.67153 2.90287 2.08713 2.66884 2.07066 2.67195 2.06739 2.67373 2.07076 2.67068 2.07083 2.07070 1.88256 1.92189 2.10481 2.08964 2.08852 1.96984 1.89145 1.87147 1.92431 1.91049 1.89419 2.09639 2.09272 2.09405 2.09594 2.07550 2.11139 2.09831 2.08949 2.09538 2.09958 2.08825 2.09532 2.08757 2.09744 2.09816 2.15516 1.97072 2.15730 1.71570 -0.42071 -2.46227 0.04280 -3.09645 3.00711 -1.15818 0.92433 -0.11253 2.00536 -2.19531 -3.12757 0.02086 -0.00791 3.14051 3.13084 0.01740 0.01100 -3.10244 -2.78385 0.36009 1.33542 -1.80382 -0.75696 2.38698 -0.00036 3.13972 3.13440 -0.00871 -0.00585 -3.13899 3.10700 -0.02613 0.00554 3.14157 -3.13454 0.00150 -0.00244 -3.13848 3.13066 -0.00537 0.00005 0.00001 -0.00007 0.00000 -0.00001 -0.00004 0.00003 -0.00002 0.00006 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00003 0.00000 0.00002 -0.00007 -0.00001 0.00002 0.00006 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00005 -0.00004 0.00004 0.00000 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00007 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00096 0.00093 0.00099 -0.00001 -0.00008 -0.00128 -0.00122 -0.00131 -0.00165 -0.00159 -0.00168 -0.00040 -0.00037 -0.00002 0.00001 0.00041 0.00045 0.00004 0.00008 0.00009 0.00001 0.00004 -0.00004 0.00008 0.00000 0.00000 -0.00004 -0.00003 -0.00007 -0.00004 0.00000 -0.00007 -0.00004 0.00001 -0.00002 0.00005 0.00002 0.00001 0.00004 -0.00002 0.00001 0.00011 0.00004 -0.00021 -0.00003 0.00001 -0.00019 0.00007 -0.00008 0.00016 0.00000 -0.00007 0.00000 0.00002 0.00001 0.00004 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00013 -0.00013 0.00012 0.00000 -0.00005 0.00005 0.00003 0.00001 0.00010 -0.00016 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00005 0.00009 -0.00014 0.00063 0.00061 0.00075 0.00013 0.00005 -0.00052 -0.00047 -0.00059 -0.00042 -0.00037 -0.00049 0.00004 0.00001 -0.00006 -0.00009 0.00001 -0.00009 0.00011 0.00001 -0.00054 -0.00062 -0.00052 -0.00060 -0.00056 -0.00064 0.00000 0.00000 0.00003 0.00003 -0.00011 -0.00007 -0.00001 0.00003 0.00000 0.00006 0.00000 0.00006 0.00005 -0.00001 0.00001 -0.00005 0.00014 0.00002 -0.00024 -0.00003 0.00002 -0.00025 0.00006 -0.00006 0.00022 0.00000 -0.00007 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00005 -0.00001 -0.00001 -0.00007 0.00018 -0.00017 0.00017 0.00000 -0.00003 0.00009 0.00003 0.00001 0.00011 -0.00023 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00003 0.00008 -0.00012 0.00160 0.00154 0.00174 0.00012 -0.00004 -0.00180 -0.00169 -0.00190 -0.00207 -0.00196 -0.00217 -0.00035 -0.00035 -0.00008 -0.00008 0.00042 0.00036 0.00015 0.00009 -0.00045 -0.00060 -0.00048 -0.00064 -0.00048 -0.00064 0.00000 -0.00004 0.00000 -0.00004 -0.00014 -0.00007 -0.00008 0.00000 0.00001 0.00004 0.00005 0.00008 0.00006 0.00003 -0.00001 -0.00004 2.74661 1.88361 2.62181 1.88214 2.36645 2.91713 2.67853 2.67147 2.90310 2.08713 2.66877 2.07066 2.67196 2.06740 2.67376 2.07075 2.67063 2.07082 2.07069 1.88249 1.92208 2.10465 2.08981 2.08853 1.96981 1.89155 1.87150 1.92432 1.91060 1.89396 2.09640 2.09272 2.09405 2.09593 2.07553 2.11138 2.09829 2.08953 2.09536 2.09959 2.08823 2.09534 2.08758 2.09741 2.09817 2.15519 1.97081 2.15718 1.71730 -0.41917 -2.46053 0.04292 -3.09648 3.00531 -1.15987 0.92243 -0.11460 2.00340 -2.19748 -3.12792 0.02051 -0.00799 3.14043 3.13126 0.01776 0.01115 -3.10235 -2.78430 0.35949 1.33494 -1.80446 -0.75745 2.38634 -0.00036 3.13968 3.13440 -0.00875 -0.00599 -3.13905 3.10692 -0.02614 0.00555 -3.14157 -3.13449 0.00158 -0.00238 -3.13844 3.13065 -0.00542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.005182 0.001456 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.853929e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 5 18 11 19 11 5 6 7 11 12 8 13 9 14 10 15 10 16 17 1.4534 0.9968 1.3875 0.996 1.2523 1.5438 1.4174 1.4137 1.5361 1.1045 1.4123 1.0957 1.4139 1.094 1.4149 1.0958 1.4133 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 5 11 5 5 6 1 1 1 4 4 11 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 2 2 3 1 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 19 6 7 7 4 11 12 11 12 12 8 13 13 9 14 14 10 15 15 10 16 16 9 17 17 3 5 5 107.8626 110.1163 120.597 119.7277 119.6635 112.8635 108.3721 107.2273 110.255 109.4629 108.5292 120.1143 119.9042 119.9804 120.0887 118.9176 120.9736 120.2244 119.7189 120.0566 120.2971 119.6481 120.053 119.6089 120.1744 120.2159 123.4816 112.9142 123.604 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 18 18 18 19 19 6 6 6 7 7 7 5 5 7 7 5 5 6 6 1 1 4 4 12 12 4 4 13 13 4 4 14 14 6 6 15 15 7 7 16 1 1 1 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 11 11 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 3 5 1 11 12 1 11 12 8 13 8 13 9 14 9 14 2 3 2 3 2 3 10 15 10 15 10 16 10 16 9 17 9 17 8 17 8 98.3026 -24.105 -141.0776 2.4522 -177.4133 172.2947 -66.3588 52.9602 -6.4475 114.8989 -125.7821 -179.1963 1.1952 -0.4533 179.9382 179.3842 0.9971 0.6301 -177.7569 -159.503 20.6316 76.5139 -103.3514 -43.3708 136.7638 -0.0205 179.8927 179.5877 -0.4991 -0.3351 -179.8507 178.0183 -1.4974 0.3173 -180.001 -179.5957 0.0861 -0.14 -179.8216 179.3737 -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|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 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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 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|19 H 1S|2S 1.13230 0.85947 0.94678 0.89742 1.32257 1.17063 0.96819 0.51103 0.41624 0.17661 1.13228 0.85944 0.95139 0.86539 1.21130 1.09186 1.17476 0.42312 0.29488 0.38311 1.13250 0.85917 0.97738 0.83559 1.07010 1.20685 1.11602 0.27743 0.40540 0.32169 1.17432 0.81397 0.76038 0.33480 0.90251 0.89516 0.82668 -0.13451 -0.14257 0.11551 1.17430 0.81396 0.74211 0.61484 0.89957 0.85503 0.85999 0.05625 0.14720 0.12976 1.17435 0.81402 0.75413 0.54281 0.92680 0.89854 0.80846 0.05264 0.20846 0.22390 1.17434 0.81401 0.75320 0.52996 0.94118 0.88367 0.81611 0.10055 0.11722 0.22201 1.17438 0.81411 0.75672 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AuxInfo=1/0/N:10,8,9,6,7,4,5,11,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,11.1/rA:19OOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s2s3s5;s5;s6;s7;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.641659 0.000000 2.742101 2.326050 0.000000 2.497836 3.111947 3.394265 0.000000 1.453370 2.438179 2.461127 1.543813 0.000000 3.811655 3.125608 4.183388 1.417386 2.572915 0.000000 2.815438 4.399012 4.110793 1.413712 2.558603 2.447635 0.000000 4.944630 4.412145 5.362457 2.451983 3.870824 1.412290 2.825648 0.000000 4.226653 5.388225 5.305328 2.449909 3.862040 2.824090 1.413936 2.444402 0.000000 5.115775 5.398484 5.841393 2.835666 4.379382 2.451163 2.452084 1.414877 1.413264 0.000000 2.424738 1.387532 1.252260 2.526874 1.536135 3.158927 3.575412 4.461290 4.764608 5.129278 0.000000 2.069522 2.583856 3.230057 2.177028 1.104464 2.824245 3.303559 4.167187 4.506848 4.857046 2.158211 0.000000 4.188265 2.566071 4.201977 2.181340 2.775565 1.095749 3.440683 2.177573 3.919833 3.443265 3.055243 2.738584 0.000000 2.393332 4.852929 4.078358 2.165917 2.735290 3.432602 1.094017 3.919199 2.188209 3.448542 3.780315 3.541106 4.335687 0.000000 5.926920 4.876966 6.135343 3.442917 4.746227 2.174800 3.921428 1.095799 3.438910 2.180763 5.190623 4.911579 2.503091 5.014885 0.000000 4.838669 6.387726 6.047357 3.440076 4.733130 3.919896 2.175545 3.439164 1.095835 2.179301 5.650211 5.417864 5.015644 2.519205 4.347143 0.000000 6.179002 6.401032 6.867604 3.931431 5.475135 3.444200 3.445400 2.181998 2.180990 1.095765 6.190121 5.931578 4.348395 4.356753 2.514482 2.513519 0.000000 0.996751 3.718359 2.186970 2.979586 1.998624 4.287264 3.176897 5.386630 4.554265 5.499653 2.352175 2.814674 4.665341 2.650321 6.374576 5.091263 6.542947 0.000000 4.368598 0.996000 2.423748 3.956844 3.307713 3.924584 5.158987 5.102053 6.100826 6.081300 1.966688 3.536161 3.349569 5.579392 5.484762 7.070617 7.038005 4.257821 0.000000 2.0283325 0.7613748 0.6213153 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= 125 125 125 125 126 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3243 LenP2D= 11694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.08D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -534.406385558059 -534.372797044595 0.033588513464 -534.563697154602 -0.190900110007 -534.500273115529 0.063424039073 -534.625923665777 -0.125650550248 -534.644592255761 -0.018668589984 -534.645027737244 -0.000435481483 -534.645092424584 -0.000064687340 -534.645094855640 -0.000002431057 -534.645104043588 -0.000009187948 -534.645104033434 0.000000010154 -534.645104206426 -0.000000172993 -534.645104245030 -0.000000038604 -534.645104252816 -0.000000007786 -534.645104254725 -0.000000001909 -534.645104254754 -0.000000000029 -534.645104254750 0.000000000004 -534.645104255 17 5.328686679241e+02 -2.428588783801e+03 7.721777664951e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104613. IVT= 68484 IEndB= 68484 NGot= 2818572288 MDV= 2786491804 LenX= 2786491804 LenY= 2786475487 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.45601926e-01 7.52542804e-01 3.87417405e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009643956 -0.028039457 -0.000626148 -0.015015363 0.005190862 0.025493159 0.026618453 0.006922136 -0.028695892 0.005308739 0.004502157 0.009982252 0.006555457 0.005167120 0.007704795 -0.003802712 -0.008021559 0.005660721 -0.001748089 0.008844251 -0.008251767 -0.007227217 -0.007592075 0.004053411 -0.002166998 0.008177433 -0.006769889 -0.012263199 0.004776563 -0.001270865 -0.011118335 -0.009884760 0.005279437 -0.000409403 -0.005227157 0.002621611 0.003462182 -0.005001660 0.002936012 0.007510453 0.003109079 -0.000812122 -0.004645054 -0.003443766 0.002677453 -0.001358859 0.005545597 -0.003055538 -0.006300463 0.002261402 -0.000248975 -0.001656086 0.005023347 -0.015926759 0.008612539 0.007690487 -0.000750896 0.028695892 0.009603134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -534.658477475888 -534.658594678923 -0.000117203035 -534.658592547594 0.000002131329 -534.658595694409 -0.000003146814 -534.658515688916 0.000080005493 -534.658515132340 0.000000556576 -534.658515923729 -0.000000791389 -534.658515926060 -0.000000002331 -534.658515950285 -0.000000024225 -534.658515950360 -0.000000000075 -534.658515950442 -0.000000000082 -534.658515950443 -0.000000000001 -534.658515950 12 5.321344802126e+02 -2.409687971266e+03 7.631884402806e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33104613. IVT= 68484 IEndB= 68484 NGot= 2818572288 MDV= 2786491804 LenX= 2786491804 LenY= 2786475487 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= 8001 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 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 -18.838255 -18.794422 -18.771918 -10.060926 -9.985514 -9.925346 -9.911443 -9.910469 -9.910386 -9.910086 -9.907616 -1.045604 -0.969649 -0.942668 -0.783031 -0.715892 -0.678177 -0.657969 -0.583727 -0.549798 -0.535018 -0.496494 -0.475718 -0.450011 -0.430345 -0.423456 -0.406802 -0.391374 -0.378366 -0.372112 -0.364319 -0.327651 -0.314878 -0.308959 -0.299482 -0.295884 -0.267692 -0.237440 -0.229975 -0.224731 -0.076515 -0.042962 -0.038068 0.015378 0.044473 0.087428 0.096073 0.117065 0.122450 0.129206 0.139714 0.154542 0.166095 0.168563 0.177227 0.203580 0.215440 0.220140 0.251047 0.258958 0.268739 0.272951 0.289348 0.315931 0.321648 0.333392 0.348680 0.352583 0.364910 0.378062 0.387698 0.395089 0.398696 0.406741 0.429616 0.434445 0.449617 0.460533 0.483675 0.485458 0.510552 0.517356 0.567353 0.586609 0.605981 0.619995 0.622037 0.648612 0.681911 0.698123 0.726132 0.752756 0.763023 0.786463 0.813633 0.841746 0.883385 0.892061 0.915978 0.931417 0.953349 0.961911 1.010915 1.038205 1.039716 1.065910 1.123442 1.181284 1.244215 1.271157 1.312706 1.477157 1.570048 1.652036 1.704869 22.264500 22.407623 22.536186 22.550944 22.590285 22.646901 22.674398 22.772825 41.425635 41.491746 41.513905 29.115964 29.117273 29.118078 15.956995 15.958164 15.955140 15.956012 15.954375 15.956572 15.956213 15.954935 2.507941 2.737716 2.648075 1.517039 1.674727 1.612074 1.742942 1.885142 1.477535 1.574927 1.652761 1.085371 1.978937 1.586029 1.769964 1.513650 1.460701 1.288044 1.520587 2.188627 1.075283 1.589062 1.737178 2.124881 2.077693 2.306392 2.251098 1.141188 1.341958 2.256193 1.414009 1.517361 1.623422 1.821185 1.486397 1.457485 2.504583 1.530398 1.152545 1.284681 1.628399 1.464562 1.757857 1.292410 1.550514 1.057323 1.333444 1.804362 1.423120 1.422398 1.432095 1.514322 1.444505 1.904497 1.792299 1.547258 2.060578 1.745309 1.517443 1.559473 1.618392 1.831907 1.809990 2.355483 2.187208 1.822318 2.133018 2.435151 1.824182 2.188056 1.960128 2.601515 2.372259 2.078477 2.992856 2.743675 2.028785 2.225326 2.644345 2.759690 2.561848 2.864470 2.588001 2.955978 2.707405 2.909018 2.581141 2.874872 2.990118 2.932179 2.901115 2.890595 2.969623 2.911402 2.911412 2.621876 2.596742 2.979425 2.714105 2.696038 3.017200 4.766756 5.105866 4.922727 57.410829 57.400251 57.406647 57.406369 57.395551 57.390410 57.395927 57.381990 105.854733 105.845001 105.846251 5.321344802126D+02 PT2312.800S 2017-04-17T02:16:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C H H H H H H H H -0.401235 -0.387533 -0.202134 0.453749 -0.292995 -0.404137 -0.352242 -0.229461 -0.242904 -0.239899 0.097047 0.260092 0.246712 0.248674 0.236732 0.234881 0.238318 0.351642 0.384693 0.00000 -9.92535 -9.91144 -9.91047 -9.91039 -9.91009 -9.90762 -1.04560 -0.96965 -0.94267 -0.78303 -0.71589 -0.67818 -0.65797 -0.58373 -0.54980 -0.53502 -0.49649 -0.47572 -0.45001 -0.43034 -0.42346 -0.40680 -0.39137 -0.37837 -0.37211 -0.36432 -0.32765 -0.31488 -0.30896 -0.29948 -0.29588 -0.26769 -0.23744 -0.22998 -0.22473 -0.07651 -0.04296 -0.03807 0.01538 0.04447 0.08743 0.09607 0.11707 0.12245 0.12921 0.13971 0.15454 0.16610 0.16856 0.17723 0.20358 0.21544 0.22014 0.25105 0.25896 0.26874 0.27295 0.28935 0.31593 0.32165 0.33339 0.34868 0.35258 0.36491 0.37806 0.38770 0.39509 0.39870 0.40674 0.42962 0.43444 0.44962 0.46053 0.48367 0.48546 0.51055 0.51736 0.56735 0.58661 0.60598 0.61999 0.62204 0.64861 0.68191 0.69812 0.72613 0.75276 0.76302 0.78646 0.81363 0.84175 0.88339 0.89206 0.91598 0.93142 0.95335 0.96191 1.01092 1.03820 1.03972 1.06591 1.12344 1.18128 1.24422 1.27116 1.31271 1.47716 1.57005 1.65204 1.70487 22.26450 22.40762 22.53619 22.55094 22.59029 22.64690 22.67440 22.77283 41.42563 41.49175 41.51390 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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|19 H 1S|2S 1.13234 0.85947 0.94556 0.91370 1.23175 1.16480 1.04588 0.43461 0.37965 0.34057 1.13236 0.85938 0.95468 0.88440 1.22150 1.21391 1.01353 0.45162 0.44413 0.22634 1.13255 0.85915 0.97806 0.85317 1.06081 1.05101 1.25991 0.31597 0.29221 0.43380 1.17441 0.81398 0.75602 0.40646 0.85951 0.80086 0.91985 -0.09454 0.14278 -0.14975 1.17438 0.81401 0.74056 0.62663 0.87840 0.95221 0.74400 0.05387 0.21350 0.07124 1.17438 0.81408 0.75149 0.55259 0.90448 0.79292 0.91905 0.05052 0.24030 0.16115 1.17439 0.81406 0.75276 0.55548 0.90585 0.77540 0.92912 0.08543 0.20572 0.18370 1.17442 0.81416 0.75605 0.51801 0.90176 0.78118 0.91984 0.04378 0.19882 0.11195 1.17442 0.81415 0.75632 0.52035 0.89982 0.78328 0.91895 0.03118 0.22730 0.08985 1.17443 0.81418 0.75626 0.53157 0.92010 0.78285 0.89812 0.15591 0.21376 -0.00946 1.17469 0.81394 0.81342 0.24268 0.80012 0.80875 0.81081 0.13828 0.13245 0.09821 0.50923 0.21893 0.51372 0.23032 0.51124 0.22143 0.51595 0.25707 0.51574 0.25587 0.51575 0.25448 0.47398 0.16062 0.46970 0.14122 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C H H H H H H H H -0.448329 -0.401844 -0.236648 0.370409 -0.268800 -0.360969 -0.381915 -0.219959 -0.215628 -0.237721 0.166646 0.271839 0.255963 0.267331 0.226983 0.228388 0.229774 0.365403 0.389076 0.00000 -2.64126049e-01 2.46192751e-01 9.26862181e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6713 0.6258 2.3558 2.5283 -60.4198 -67.7861 -56.8572 -2.3645 5.4242 -3.0431 1.2679 -6.0984 4.8305 -2.3645 5.4242 -3.0431 -13.2056 -10.0688 15.5716 1.4951 4.8027 16.9543 13.2328 15.5058 2.5620 3.7567 -1508.3839 -202.8318 -496.1422 3.2707 -25.3998 63.6429 11.3797 -8.4146 6.0388 -321.2622 -278.3975 -135.4584 -5.1987 -8.6306 47.0680 0 -534.658516 4.778E-9 2.823E-5 0.9426397,-4.5339902,3.5913505,-1.7579796,4.0327739,-2.262491 C01 [X(C8H8O3)] -0.264126 0.2461928 0.9268622 @ -0.000004339 -0.000026673 -0.000054121 0.000035640 0.000036191 -0.000069895 -0.000001364 -0.000007112 -0.000000185 0.000044531 0.000001335 -0.000061887 -0.000074543 0.000009715 0.000003317 -0.000038017 0.000005141 0.000032719 0.000002236 -0.000023306 0.000021905 0.000032975 -0.000012508 0.000014117 -0.000014809 0.000009815 0.000022709 0.000003131 0.000002897 -0.000027785 -0.000002555 0.000000930 0.000124135 0.000011653 0.000008542 -0.000007328 -0.000002906 -0.000004557 -0.000005238 0.000002512 0.000005994 -0.000006104 -0.000001251 -0.000000601 -0.000001222 0.000003364 -0.000000222 0.000002710 0.000003690 -0.000001437 0.000004353 0.000004914 0.000006618 0.000001011 -0.000004863 -0.000010762 0.000006788 144.0838 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,11.1/rA:19OOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s2s3s5;s5;s6;s7;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000011914 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,11.1/rA:19OOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s2s3s5;s5;s6;s7;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1279.inp" -scrdir="/scratch/" chk=000011914-Freq.chk nprocshared=8 mem=21GB #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 000011914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000199 0.000055 0.023613 0.008774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.925427e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 579.7065460404 126 296 126 40 40 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,11.1/rA:19OOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s2s3s5;s5;s6;s7;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.641658 0.000000 2.742101 2.326050 0.000000 2.497836 3.111947 3.394265 0.000000 1.453369 2.438178 2.461127 1.543813 0.000000 3.811655 3.125607 4.183388 1.417386 2.572915 0.000000 2.815438 4.399012 4.110793 1.413712 2.558604 2.447636 0.000000 4.944630 4.412145 5.362457 2.451983 3.870824 1.412290 2.825648 0.000000 4.226653 5.388225 5.305328 2.449908 3.862040 2.824091 1.413936 2.444402 0.000000 5.115774 5.398484 5.841393 2.835666 4.379382 2.451163 2.452083 1.414877 1.413264 0.000000 2.424738 1.387531 1.252260 2.526875 1.536136 3.158927 3.575412 4.461290 4.764609 5.129278 0.000000 2.069521 2.583856 3.230057 2.177029 1.104464 2.824245 3.303559 4.167187 4.506848 4.857046 2.158212 0.000000 4.188264 2.566071 4.201978 2.181340 2.775566 1.095748 3.440683 2.177573 3.919833 3.443264 3.055243 2.738585 0.000000 2.393332 4.852929 4.078358 2.165918 2.735290 3.432603 1.094017 3.919200 2.188209 3.448542 3.780316 3.541106 4.335688 0.000000 5.926919 4.876967 6.135343 3.442916 4.746227 2.174800 3.921428 1.095798 3.438910 2.180762 5.190623 4.911578 2.503091 5.014886 0.000000 4.838669 6.387726 6.047357 3.440076 4.733131 3.919897 2.175545 3.439164 1.095835 2.179301 5.650212 5.417864 5.015644 2.519205 4.347143 0.000000 6.179001 6.401032 6.867604 3.931431 5.475135 3.444200 3.445400 2.181998 2.180990 1.095765 6.190121 5.931578 4.348394 4.356754 2.514482 2.513519 0.000000 0.996751 3.718358 2.186970 2.979587 1.998623 4.287263 3.176897 5.386630 4.554265 5.499653 2.352175 2.814673 4.665341 2.650321 6.374575 5.091263 6.542946 0.000000 4.368598 0.996000 2.423749 3.956845 3.307713 3.924584 5.158987 5.102053 6.100826 6.081300 1.966687 3.536162 3.349569 5.579393 5.484762 7.070618 7.038005 4.257822 0.000000 C8H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,11.1/rA:19OOO1C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s2s3s5;s5;s6;s7;s8;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 2.0283327 0.7613748 0.6213154 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= 3403 NPrTT= 17646 LenC2= 3243 LenP2D= 11694. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.08D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -534.430521546165 -534.376097578144 0.054423968021 -534.570102806580 -0.194005228436 -534.535685492134 0.034417314447 -534.635840756564 -0.100155264430 -534.658186841571 -0.022346085007 -534.658399607009 -0.000212765438 -534.658499219603 -0.000099612594 -534.658501758588 -0.000002538985 -534.658506847901 -0.000005089313 -534.658506900702 -0.000000052801 -534.658506966465 -0.000000065763 -534.658506997179 -0.000000030713 -534.658507005669 -0.000000008490 -534.658507006696 -0.000000001027 -534.658507006723 -0.000000000027 -534.658507006722 0.000000000001 -534.658507007 17 5.321346322414e+02 -2.409688196655e+03 7.631885113661e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104317. IVT= 68188 IEndB= 68188 NGot= 2818572288 MDV= 2786492100 LenX= 2786492100 LenY= 2786475783 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33064376. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 1.92D+02 7.15D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 4.74D+01 1.37D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 2.36D-01 6.91D-02. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 1.03D-04 1.35D-03. 43 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 1.78D-08 2.07D-05. 5 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 1.65D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 4.79D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 279 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.296 1.811 99.201 4.571 -8.992 56.418 196.948 10.755 205.263 11.811 -32.909 102.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT388.500S 2017-04-17T02:17:14.000+02:00 -18.83825 -18.79441 -18.77192 -10.06091 -9.98551 -9.92535 -9.91144 -9.91047 -9.91039 -9.91009 -9.90762 -1.04560 -0.96964 -0.94267 -0.78303 -0.71589 -0.67818 -0.65797 -0.58372 -0.54980 -0.53502 -0.49649 -0.47572 -0.45001 -0.43034 -0.42345 -0.40680 -0.39138 -0.37837 -0.37211 -0.36432 -0.32765 -0.31488 -0.30896 -0.29948 -0.29588 -0.26769 -0.23744 -0.22998 -0.22474 -0.07651 -0.04296 -0.03807 0.01539 0.04448 0.08743 0.09608 0.11708 0.12245 0.12920 0.13972 0.15454 0.16609 0.16857 0.17716 0.20356 0.21545 0.22018 0.25105 0.25892 0.26874 0.27295 0.28941 0.31597 0.32167 0.33338 0.34869 0.35259 0.36491 0.37805 0.38773 0.39512 0.39866 0.40681 0.42959 0.43446 0.44962 0.46056 0.48366 0.48544 0.51057 0.51736 0.56736 0.58662 0.60597 0.62000 0.62203 0.64858 0.68186 0.69818 0.72614 0.75274 0.76305 0.78645 0.81363 0.84173 0.88339 0.89208 0.91599 0.93142 0.95334 0.96192 1.01094 1.03821 1.03972 1.06590 1.12347 1.18127 1.24421 1.27115 1.31272 1.47716 1.57005 1.65208 1.70488 22.26450 22.40763 22.53619 22.55094 22.59029 22.64690 22.67440 22.77282 41.42564 41.49175 41.51391 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C H H H H H H H H -0.448355 -0.401846 -0.236661 0.370335 -0.268692 -0.361035 -0.381833 -0.219919 -0.215541 -0.237774 0.166646 0.271806 0.255974 0.267301 0.226971 0.228358 0.229792 0.365392 0.389079 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.082963 -0.012767 -0.236661 0.370335 0.003114 -0.105061 -0.114531 0.007052 0.012817 -0.007982 0.166646 0.00000 1.72336263e-01 9.46443770e-01 2.53268310e-01 1.14295980e+02 1.81121555e+00 9.92010024e+01 4.57078466e+00 -8.99166723e+00 5.64184166e+01 -13.2010 -6.3763 0.0005 0.0007 0.0007 4.0449 25.3034 62.2650 110.8552 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8183 62.2640 110.8527 193.0519 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