Gaussian 09 GINC-KIMIK2160 CBGUSER 000012125 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09779999999995 0 1 AuxInfo=1/0/N:11,8,10,9,12,6,5,7,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:18O1O1NN1C3C3C3C3CC3C3C2HHHHHH/rB:;s1s2;;;s5;s3s6;s5;s5;s7;s8s10;s4s9;s6;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3392.inp" -scrdir="/scratch/" chk=000012125.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 000012125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 3 3 7 12 6 8 9 7 13 10 11 14 12 15 16 11 17 18 1.2548 1.2549 1.4199 1.1603 1.3948 1.3949 1.4915 1.3948 1.0878 1.3948 1.3948 1.0869 1.474 1.0973 1.0974 1.3949 1.087 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 6 6 8 5 5 7 3 3 6 5 5 11 5 5 5 12 12 15 7 7 11 8 8 10 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 2 7 7 8 9 9 7 13 13 6 10 10 11 14 14 12 15 16 15 16 16 11 17 17 10 18 18 122.0225 118.9896 118.9879 120.0005 120.0239 119.9756 120.0035 118.7234 121.273 120.0188 119.9847 119.9965 119.9987 120.7485 119.2528 112.5814 109.8693 109.8011 109.5545 109.5167 105.258 120.0035 122.0392 117.9573 119.9973 119.981 120.0217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 4 4 12 12 9 9 2 2 -1 -2 179.7206 estimate D2E/DX2|estimate D2E/DX2 180.3733 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 1 1 2 2 8 8 9 9 6 6 9 9 6 6 6 8 8 8 5 5 13 13 3 3 6 6 5 5 14 14 7 7 17 17 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 6 10 6 10 7 13 7 13 11 14 11 14 12 15 16 12 15 16 3 10 3 10 11 17 11 17 10 18 10 18 8 18 8 18 179.9421 0.0035 -0.0834 179.978 -0.009 179.9071 -179.9546 -0.0385 -0.0011 -179.9075 179.9445 0.0381 90.0001 -32.3936 -147.7041 -89.9455 147.6608 32.3503 -179.9285 0.0101 0.1576 -179.9038 179.9376 -0.0613 -0.0011 -179.9999 0.0101 -179.9759 179.9179 -0.068 -0.009 179.977 179.9899 -0.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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= 18798 LenC2= 3338 LenP2D= 12038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.98D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.01101 0.01596 0.01926 0.02005 0.02150 0.02156 0.02157 0.02160 0.02164 0.02234 0.04303 0.06787 0.07639 0.08483 0.09733 0.13474 0.15982 0.16006 0.16027 0.16303 0.16488 0.19562 0.21920 0.21959 0.23682 0.25013 0.25059 0.26188 0.28723 0.33116 0.34327 0.34618 0.35124 0.35159 0.35231 0.35262 0.35600 0.37402 0.42387 0.43017 0.46418 0.46518 0.47221 0.47609 0.73019 0.81490 1.33236 RFO step: Lambda=-5.41753360D-08. 1 2 3 0.00118906 0.00000194 0.00000000 0.00000112 0.00000042 0.00000042 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 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 2.43747 2.43994 2.81113 2.25328 2.67086 2.67640 2.89790 2.66205 2.06893 2.66735 2.67378 2.07023 2.78034 2.09312 2.09326 2.66192 2.06506 2.06807 2.16671 2.05787 2.05860 2.08133 2.06262 2.13923 2.07845 2.12926 2.07548 2.06889 2.07648 2.13782 2.10557 2.08858 2.08903 1.99906 1.91415 1.91418 1.88865 1.88857 1.85344 2.05793 2.08998 2.13528 2.10527 2.08794 2.08998 3.14120 3.12901 3.13940 -0.00301 -0.00228 3.13849 -0.00014 3.14095 3.14103 -0.00107 0.00036 -3.14097 -3.14079 0.00106 3.13092 1.00380 -1.02524 -0.01112 -2.13823 2.11592 3.14079 0.00006 -0.00031 -3.14105 -3.14092 0.00056 -0.00019 3.14129 -0.00050 3.14132 3.14083 -0.00054 0.00040 -3.14141 -3.14107 0.00030 0.00006 0.00004 -0.00002 0.00007 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00008 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00004 -0.00007 0.00020 0.00001 -0.00006 0.00004 -0.00014 0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00009 0.00008 -0.00004 0.00005 -0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00005 0.00026 -0.00031 -0.00006 0.00001 0.00006 -0.00003 -0.00003 0.00006 -0.00002 0.00005 -0.00003 0.00013 -0.00014 0.00000 0.00003 -0.00006 0.00003 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00013 0.00118 0.00086 0.00092 0.00090 0.00097 0.00003 -0.00001 0.00047 0.00044 0.00001 -0.00009 -0.00046 -0.00056 0.00125 0.00122 0.00126 0.00171 0.00168 0.00173 0.00004 -0.00002 0.00007 0.00001 -0.00008 0.00001 -0.00002 0.00008 -0.00005 -0.00012 0.00005 -0.00002 0.00005 0.00012 -0.00005 0.00003 0.00008 0.00006 -0.00017 0.00003 -0.00004 0.00007 0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00006 -0.00002 0.00007 -0.00001 0.00001 0.00000 -0.00006 0.00004 0.00002 -0.00003 -0.00003 0.00006 0.00005 -0.00002 -0.00004 -0.00001 0.00006 -0.00005 0.00000 -0.00005 0.00005 -0.00002 0.00012 0.00006 -0.00005 0.00000 -0.00013 0.00003 0.00001 -0.00004 0.00000 0.00007 -0.00008 0.00000 0.00170 0.00065 0.00067 0.00061 0.00062 0.00005 0.00010 0.00019 0.00023 -0.00006 0.00000 -0.00020 -0.00014 0.00021 0.00020 0.00025 0.00035 0.00033 0.00039 -0.00005 -0.00007 -0.00009 -0.00011 0.00006 -0.00006 0.00008 -0.00004 0.00008 0.00006 0.00002 0.00001 -0.00009 -0.00007 0.00004 0.00005 0.00004 -0.00001 0.00003 0.00004 -0.00010 0.00010 -0.00011 0.00003 0.00001 -0.00005 -0.00004 0.00000 -0.00003 0.00006 0.00003 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00023 -0.00025 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00012 -0.00002 0.00006 -0.00002 -0.00006 -0.00010 0.00001 0.00005 -0.00005 -0.00001 0.00009 -0.00008 0.00013 0.00288 0.00151 0.00159 0.00151 0.00159 0.00008 0.00009 0.00066 0.00067 -0.00005 -0.00010 -0.00066 -0.00070 0.00146 0.00142 0.00152 0.00206 0.00202 0.00211 -0.00001 -0.00009 -0.00001 -0.00010 -0.00002 -0.00005 0.00006 0.00004 0.00003 -0.00006 0.00007 -0.00001 -0.00003 0.00005 -0.00001 0.00008 2.43751 2.43993 2.81116 2.25332 2.67076 2.67650 2.89780 2.66208 2.06893 2.66729 2.67374 2.07023 2.78031 2.09317 2.09329 2.66195 2.06506 2.06808 2.16670 2.05787 2.05861 2.08135 2.06285 2.13898 2.07844 2.12925 2.07550 2.06885 2.07651 2.13783 2.10556 2.08858 2.08904 1.99918 1.91413 1.91424 1.88863 1.88851 1.85334 2.05794 2.09002 2.13522 2.10526 2.08802 2.08990 3.14134 3.13189 3.14092 -0.00142 -0.00077 3.14008 -0.00006 3.14104 -3.14150 -0.00040 0.00030 -3.14107 -3.14145 0.00036 3.13238 1.00522 -1.02372 -0.00906 -2.13621 2.11803 3.14079 -0.00003 -0.00033 -3.14115 -3.14094 0.00051 -0.00012 3.14133 -0.00047 3.14126 3.14091 -0.00055 0.00037 -3.14136 -3.14108 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000017 0.004981 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.338616e-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 3 4 5 5 5 6 6 7 8 8 9 9 9 10 10 11 3 3 7 12 6 8 9 7 13 10 11 14 12 15 16 11 17 18 1.2899 1.2912 1.4876 1.1924 1.4134 1.4163 1.5335 1.4087 1.0948 1.4115 1.4149 1.0955 1.4713 1.1076 1.1077 1.4086 1.0928 1.0944 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 2 6 6 8 5 5 7 3 3 6 5 5 11 5 5 5 12 12 15 7 7 11 8 8 10 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 2 7 7 8 9 9 7 13 13 6 10 10 11 14 14 12 15 16 15 16 16 11 17 17 10 18 18 124.1432 117.9075 117.9493 119.2517 118.1797 122.5686 119.0862 121.9976 118.9162 118.5385 118.9737 122.4878 120.6406 119.667 119.6925 114.5377 109.6728 109.6742 108.2114 108.2071 106.1944 117.9107 119.7469 122.3424 120.623 119.63 119.747 -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 A28 4 12 9 2 -1 179.9777 -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 1 1 2 2 8 8 9 9 6 6 9 9 6 6 6 8 8 8 5 5 13 13 3 3 6 6 5 5 14 14 7 7 17 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 6 10 6 10 7 13 7 13 11 14 11 14 12 15 16 12 15 16 3 10 3 10 11 17 11 17 10 18 10 18 8 18 8 179.8746 -0.1726 -0.1306 179.8222 -0.0078 179.9633 -180.0322 -0.061 0.0204 -179.9646 -179.9541 0.0609 179.3883 57.5138 -58.7418 -0.6369 -122.5114 121.233 179.9542 0.0032 -0.0178 -179.9688 -179.9616 0.032 -0.0107 179.9828 -0.0285 179.9843 179.9564 -0.0308 0.0231 -179.9896 -179.9702 -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 0 156.09779999999995 AuxInfo=1/0/N:11,8,10,9,12,6,5,7,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:18O1O1NN1C3C3C3C3CC3C3C2HHHHHH/rB:;s1s2;;;s5;s3s6;s5;s5;s7;s8s10;s4s9;s6;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.195269 0.000000 1.254812 1.254885 0.000000 7.396392 6.318661 6.320429 0.000000 4.721469 4.122081 3.714185 3.486788 0.000000 3.569950 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13268 0.85888 0.98621 0.92192 0.99700 1.29217 1.02933 0.23594 0.39682 0.34334 1.13268 0.85888 0.98620 0.92059 1.36088 0.91433 1.04398 0.43671 0.18845 0.35173 1.15952 0.83050 0.89781 0.58500 1.00658 0.98635 0.98013 0.14194 0.10819 0.27968 1.16039 0.82963 0.95156 0.72737 0.90053 0.85772 0.97784 0.19122 0.19847 0.17810 1.17434 0.81399 0.75869 0.34356 0.89699 0.92079 0.79563 -0.18019 -0.21816 0.16361 1.17433 0.81395 0.75357 0.57125 0.90857 0.95973 0.77117 0.12834 0.23194 0.20929 1.17428 0.81394 0.77153 0.29052 0.85580 0.90624 0.86354 -0.08324 -0.16245 0.17452 1.17438 0.81399 0.75839 0.54799 0.93983 0.92394 0.76042 0.17758 0.09043 0.20737 1.17414 0.81419 0.72437 0.71100 0.89565 0.95514 0.88863 0.09819 0.20331 0.13525 1.17435 0.81403 0.75667 0.56157 0.96070 0.90732 0.76238 0.15559 0.08488 0.20047 1.17438 0.81410 0.75791 0.51321 0.91005 0.94647 0.77018 -0.05995 0.13988 0.21429 1.17461 0.81385 0.78259 0.30715 0.84002 0.81209 0.88568 0.17690 0.20063 0.14734 0.50996 0.19203 0.51815 0.22541 0.50684 0.22638 0.50717 0.23090 0.50999 0.19509 0.51722 0.23401 1.9021 4.4866 2.9737 5.7088 -90.4684 -66.1498 -68.9832 -0.2384 10.4536 -3.9549 -15.2679 9.0507 6.2172 -0.2384 10.4536 -3.9549 -7.6103 26.9177 2.5369 3.6613 45.0947 41.4062 -8.4233 -3.1906 -2.8848 -8.4720 -2553.8280 -642.1871 -189.7362 60.1560 101.4714 -17.6947 -11.8180 7.9855 1.0572 -502.2689 -401.8377 -149.1694 -34.4730 22.2478 12.8351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:11,8,10,9,12,6,5,7,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:18O1O1NN1C3C3C3C3CC3C3C2HHHHHH/rB:;s1s2;;;s5;s3s6;s5;s5;s7;s8s10;s4s9;s6;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.280413 0.000000 1.289856 1.291158 0.000000 8.365358 7.665308 7.369480 0.000000 4.813388 4.180498 3.786525 3.583096 0.000000 3.646001 2.767443 2.489908 4.939327 1.413360 0.000000 2.381760 2.383365 1.487585 5.988362 2.432646 1.408698 0.000000 5.017815 5.009357 4.277789 3.617295 1.416291 2.441259 2.790234 0.000000 6.161111 5.106162 5.017212 2.663675 1.533503 2.529085 3.825755 2.587626 0.000000 2.776666 3.653951 2.497897 6.039832 2.854261 2.472399 1.411500 2.452890 4.387271 0.000000 4.183990 4.799180 3.778267 4.982457 2.459762 2.828076 2.416188 1.414904 3.882965 1.408626 0.000000 7.341182 6.509425 6.285948 1.192384 2.527911 3.819074 4.960483 2.910564 1.471295 5.197419 4.325335 0.000000 3.952711 2.403842 2.671602 5.381847 2.199115 1.094829 2.162074 3.449043 2.750432 3.447838 3.922197 4.198922 0.000000 6.089327 6.081668 5.373303 2.903295 2.177605 3.434016 3.885740 1.095518 2.804764 3.440696 2.176633 2.534533 4.360553 0.000000 6.360426 5.085601 5.167945 3.187383 2.173040 2.805122 4.139506 3.312553 1.107629 4.862925 4.511934 2.100038 2.750520 3.584459 0.000000 6.367429 5.100791 5.177601 3.189589 2.173114 2.813596 4.145076 3.305496 1.107704 4.862857 4.506597 2.100038 2.766301 3.573084 1.771502 0.000000 2.435661 3.978922 2.697450 7.071242 3.946631 3.451499 2.171899 3.456705 5.479235 1.092781 2.196679 6.269436 4.329341 4.361011 5.929397 5.929501 0.000000 4.850025 5.773866 4.664570 5.399756 3.446532 3.922392 3.413679 2.175015 4.760484 2.170631 1.094374 4.949463 5.016571 2.498618 5.423596 5.415686 2.536378 0.000000 2.4502875 0.4770614 0.4003209 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= 131 131 131 131 131 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 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= 18798 LenC2= 3315 LenP2D= 11905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.39D-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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -567.278149211384 -567.378490615397 -0.100341404012 -567.523330455332 -0.144839839935 -567.152530502992 0.370799952339 -567.531590017929 -0.379059514937 -567.528733447019 0.002856570910 -567.562041839140 -0.033308392121 -567.570225397235 -0.008183558095 -567.570610710326 -0.000385313091 -567.570629909336 -0.000019199010 -567.570612177804 0.000017731532 -567.570611936893 0.000000240912 -567.570612365927 -0.000000429034 -567.570612371012 -0.000000005085 -567.570612392220 -0.000000021208 -567.570612394046 -0.000000001826 -567.570612394793 -0.000000000747 -567.570612394837 -0.000000000044 -567.570612394833 0.000000000004 -567.570612395 19 5.657556069462e+02 -2.564999013882e+03 8.114746626933e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780517. IVT= 73234 IEndB= 73234 NGot= 2818572288 MDV= 2779968024 LenX= 2779968024 LenY= 2779950159 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. 7.48352531e-01 1.76515060e+00 1.16996066e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.040469849 0.026174602 -0.015898008 0.011950042 -0.047785716 0.014363473 -0.004859826 -0.003225740 -0.000450452 0.039125528 -0.025077086 -0.055477913 -0.003005159 0.000330192 -0.000813141 0.005063496 -0.012519104 0.004117089 0.022958137 0.017258745 0.001227983 0.004480729 0.010576354 -0.001617714 0.012975964 -0.006286732 0.005756519 -0.012149804 0.015358259 -0.006662273 -0.000536401 0.005728484 -0.001689740 -0.036655256 0.024180926 0.056109874 -0.004334694 -0.004961307 0.000025132 0.006035692 0.002348258 0.000838058 0.001459481 -0.006562776 0.001696757 0.005758734 0.003303917 0.000494482 -0.006548001 -0.003928791 -0.000581042 -0.001248814 0.005087518 -0.001439085 0.056109874 0.018103713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -567.584591218478 -567.584620795374 -0.000029576896 -567.584620908025 -0.000000112651 -567.584620961962 -0.000000053937 -567.584621052710 -0.000000090749 -567.584621089527 -0.000000036816 -567.584621090606 -0.000000001080 -567.584621090898 -0.000000000291 -567.584621090941 -0.000000000044 -567.584621090939 0.000000000002 -567.584621091 10 5.649223784897e+02 -2.538177777885e+03 7.986289855474e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780517. IVT= 73234 IEndB= 73234 NGot= 2818572288 MDV= 2779968024 LenX= 2779968024 LenY= 2779950159 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812996 -18.812733 -14.223436 -14.037665 -9.992045 -9.978694 -9.972748 -9.970485 -9.954762 -9.952160 -9.950419 -9.949463 -1.122341 -0.967152 -0.861451 -0.836436 -0.774765 -0.743387 -0.698213 -0.658266 -0.587846 -0.562704 -0.515332 -0.490821 -0.481038 -0.471422 -0.458196 -0.450491 -0.440340 -0.428499 -0.418295 -0.364899 -0.364591 -0.353616 -0.322540 -0.315556 -0.314913 -0.281687 -0.274504 -0.268745 -0.265352 -0.250683 -0.150861 -0.083032 -0.062936 -0.038231 -0.027517 0.042840 0.053454 0.056168 0.083613 0.102633 0.109076 0.117061 0.131950 0.141512 0.153102 0.167438 0.174670 0.182691 0.208761 0.220214 0.230818 0.236078 0.261329 0.262599 0.285253 0.287727 0.302901 0.310385 0.319948 0.325573 0.344590 0.360263 0.361515 0.364971 0.377259 0.381049 0.388927 0.416949 0.421480 0.448067 0.457112 0.479821 0.489287 0.517953 0.529847 0.531661 0.552761 0.585370 0.602931 0.605043 0.618099 0.632547 0.664057 0.669589 0.681763 0.701250 0.724423 0.781845 0.806834 0.824289 0.877045 0.892255 0.901868 0.948387 0.950808 0.981746 1.031450 1.040040 1.063210 1.145415 1.229463 1.269932 1.284672 1.345584 1.362106 1.421342 1.532161 1.730060 22.239736 22.477153 22.509448 22.522433 22.594009 22.635544 22.664993 22.734927 31.328562 31.467688 41.435783 41.540753 29.116735 29.116826 22.046837 22.047794 15.954455 15.956155 15.949056 15.955844 15.953330 15.954325 15.954445 15.955471 2.499363 2.819854 2.175157 1.595078 1.685965 1.692443 1.656155 1.937694 1.518077 1.804595 1.902744 1.368081 1.702528 1.716392 2.209516 0.964067 1.510708 1.595576 1.343680 1.449053 1.086275 1.425948 1.970414 1.499391 1.429948 2.335895 1.319717 2.387290 1.308639 2.589673 2.438255 1.411019 1.809313 1.813111 1.760715 2.506684 1.489617 1.758485 1.897259 1.230273 1.754244 1.256537 1.706181 1.671012 1.737569 1.681384 2.366486 1.216024 1.640563 1.739316 1.249644 1.844303 1.313808 2.041097 1.328650 1.250401 2.022876 1.640570 1.406718 1.712434 1.775732 1.862719 2.105388 1.400615 1.862490 2.290097 1.506450 2.353590 1.476045 1.514612 1.482600 2.071874 2.012096 2.333356 2.485901 2.015000 2.301885 3.419240 2.226245 1.952322 1.982406 2.055577 2.641224 2.280589 2.530340 2.391468 2.281458 3.728733 2.364848 2.415761 2.992153 2.986131 2.909426 2.937323 2.919981 3.314178 3.049455 2.576318 3.053611 2.591267 2.737636 2.697953 3.284497 3.569840 3.744458 2.966022 4.834616 5.359843 57.410398 57.414419 57.411190 57.407642 57.398396 57.385221 57.396655 57.382639 80.066850 80.060685 105.851805 105.838647 5.649223784897D+02 PT1835.600S 2017-04-17T01:57:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C H H H H H H -0.194286 -0.194440 0.024293 0.027173 0.530752 -0.522128 0.395317 -0.394334 -0.599860 -0.377961 -0.180515 -0.140859 0.298014 0.256436 0.266774 0.261929 0.294927 0.248767 0.00000 -9.97869 -9.97275 -9.97049 -9.95476 -9.95216 -9.95042 -9.94946 -1.12234 -0.96715 -0.86145 -0.83644 -0.77476 -0.74339 -0.69821 -0.65827 -0.58785 -0.56270 -0.51533 -0.49082 -0.48104 -0.47142 -0.45820 -0.45049 -0.44034 -0.42850 -0.41829 -0.36490 -0.36459 -0.35362 -0.32254 -0.31556 -0.31491 -0.28169 -0.27450 -0.26874 -0.26535 -0.25068 -0.15086 -0.08303 -0.06294 -0.03823 -0.02752 0.04284 0.05345 0.05617 0.08361 0.10263 0.10908 0.11706 0.13195 0.14151 0.15310 0.16744 0.17467 0.18269 0.20876 0.22021 0.23082 0.23608 0.26133 0.26260 0.28525 0.28773 0.30290 0.31038 0.31995 0.32557 0.34459 0.36026 0.36152 0.36497 0.37726 0.38105 0.38893 0.41695 0.42148 0.44807 0.45711 0.47982 0.48929 0.51795 0.52985 0.53166 0.55276 0.58537 0.60293 0.60504 0.61810 0.63255 0.66406 0.66959 0.68176 0.70125 0.72442 0.78185 0.80683 0.82429 0.87705 0.89225 0.90187 0.94839 0.95081 0.98175 1.03145 1.04004 1.06321 1.14541 1.22946 1.26993 1.28467 1.34558 1.36211 1.42134 1.53216 1.73006 22.23974 22.47715 22.50945 22.52243 22.59401 22.63554 22.66499 22.73493 31.32856 31.46769 41.43578 41.54075 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81300 -18.81273 -14.22344 -14.03767 -9.99204 -9.97869 -9.97275 -9.97049 -9.95476 -9.95216 -9.95042 -9.94946 -1.12234 -0.96715 -0.86145 -0.83644 -0.77476 -0.74339 -0.69821 -0.65827 -0.58785 -0.56270 -0.51533 -0.49082 -0.48104 -0.47142 -0.45820 -0.45049 -0.44034 -0.42850 -0.41829 -0.36490 -0.36459 -0.35362 -0.32254 -0.31556 -0.31491 -0.28169 -0.27450 -0.26874 -0.26535 -0.25068 -0.15086 -0.08303 -0.06294 -0.03823 -0.02752 0.04284 0.05345 0.05617 0.08361 0.10263 0.10908 0.11706 0.13195 0.14151 0.15310 0.16744 0.17467 0.18269 0.20876 0.22021 0.23082 0.23608 0.26133 0.26260 0.28525 0.28773 0.30290 0.31038 0.31995 0.32557 0.34459 0.36026 0.36152 0.36497 0.37726 0.38105 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13277 0.85881 0.99223 0.93120 1.02185 1.20228 1.06005 0.26016 0.37590 0.36351 1.13276 0.85882 0.99177 0.93009 1.37270 0.90364 1.00891 0.45179 0.21621 0.33695 1.15967 0.83046 0.89545 0.64687 0.99012 0.95872 0.95797 0.14543 0.12361 0.26897 1.16046 0.82959 0.95518 0.75606 0.99085 0.87949 0.83303 0.17256 0.20807 0.22042 1.17441 0.81400 0.75674 0.39965 0.88680 0.89106 0.79835 -0.16240 -0.15216 0.14279 1.17434 0.81399 0.75019 0.59057 0.90732 0.92708 0.79225 0.09804 0.21257 0.21489 1.17441 0.81396 0.76936 0.35815 0.81598 0.89769 0.85643 -0.09433 -0.12003 0.14595 1.17441 0.81398 0.75547 0.59092 0.95167 0.88437 0.76820 0.14819 0.10218 0.19329 1.17419 0.81421 0.72595 0.68248 0.84015 0.92034 0.95587 0.05874 0.15393 0.18949 1.17439 0.81405 0.75618 0.57201 0.96418 0.87763 0.77177 0.14078 0.10350 0.18974 1.17441 0.81412 0.75699 0.53191 0.90788 0.91542 0.78301 -0.06744 0.15296 0.21852 1.17464 0.81377 0.78541 0.33548 0.89959 0.82201 0.78555 0.14683 0.18344 0.20937 0.50588 0.20421 0.51125 0.22367 0.50061 0.22612 0.50058 0.22597 0.50600 0.20218 0.51316 0.24084 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C H H H H H H -0.198753 -0.203642 0.022716 -0.005706 0.450751 -0.481235 0.382435 -0.382665 -0.515339 -0.364223 -0.187771 -0.156093 0.289909 0.265078 0.273264 0.273452 0.291823 0.246001 0.00000 4.93167505e-01 2.35053336e-01 -6.21251571e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2535 0.5974 -0.1579 1.3976 -101.8782 -64.8208 -67.3424 -12.9643 4.7252 -2.3273 -23.8644 13.1930 10.6714 -12.9643 4.7252 -2.3273 -66.6429 -27.2726 -33.3705 2.6378 -30.4120 -17.3233 -0.3596 -14.8597 -24.5836 -7.5920 -3467.2090 -518.4729 -179.5449 -320.1203 13.1042 -158.7527 72.1652 -5.1445 91.2312 -549.1454 -447.6045 -120.4091 35.4555 10.5863 -51.3756 0 -567.5846211 6.973E-9 4.968E-5 -17.7426262,9.8086747,7.9339515,-9.638677,3.5130415,-1.73031 C01 [X(C8H6N2O2)] 0.4931675 0.2350533 -0.0621252 @ -0.000048400 0.000016626 -0.000018513 -0.000000903 -0.000036634 0.000030537 0.000073907 0.000018467 -0.000005353 0.000050573 0.000098536 0.000106973 -0.000031064 -0.000065747 0.000042912 0.000033362 0.000022127 -0.000017208 -0.000037838 0.000002060 -0.000007887 -0.000009839 0.000042573 -0.000018639 -0.000019504 0.000091805 0.000061844 0.000003262 -0.000013117 0.000022036 0.000025065 -0.000011238 -0.000001566 -0.000038712 -0.000151932 -0.000214125 0.000001959 -0.000007183 0.000006565 0.000004800 -0.000000909 -0.000003128 0.000013977 -0.000005877 -0.000000752 -0.000001283 -0.000005812 0.000023053 -0.000004800 0.000004355 -0.000003678 -0.000014562 0.000001899 -0.000003070 156.09779999999995 AuxInfo=1/0/N:11,8,10,9,12,6,5,7,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:18O1O1NN1C3C3C3C3CC3C3C2HHHHHH/rB:;s1s2;;;s5;s3s6;s5;s5;s7;s8s10;s4s9;s6;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000012125 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:11,8,10,9,12,6,5,7,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:18O1O1NN1C3C3C3C3CC3C3C2HHHHHH/rB:;s1s2;;;s5;s3s6;s5;s5;s7;s8s10;s4s9;s6;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17648.inp" -scrdir="/scratch/" chk=000012125-Freq.chk nprocshared=8 mem=31GB #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 000012125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000214 0.000060 0.036302 0.008859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.004465e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 607.0418309148 132 312 132 42 42 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 0 156.09779999999995 AuxInfo=1/0/N:11,8,10,9,12,6,5,7,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:18O1O1NN1C3C3C3C3CC3C3C2HHHHHH/rB:;s1s2;;;s5;s3s6;s5;s5;s7;s8s10;s4s9;s6;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.280412 0.000000 1.289856 1.291158 0.000000 8.365358 7.665308 7.369479 0.000000 4.813388 4.180498 3.786525 3.583096 0.000000 3.646001 2.767443 2.489908 4.939327 1.413361 0.000000 2.381760 2.383365 1.487585 5.988362 2.432646 1.408698 0.000000 5.017815 5.009357 4.277789 3.617295 1.416291 2.441259 2.790234 0.000000 6.161111 5.106162 5.017212 2.663675 1.533503 2.529085 3.825754 2.587625 0.000000 2.776666 3.653951 2.497898 6.039832 2.854260 2.472400 1.411501 2.452889 4.387271 0.000000 4.183990 4.799179 3.778267 4.982457 2.459762 2.828076 2.416188 1.414904 3.882964 1.408625 0.000000 7.341182 6.509425 6.285948 1.192384 2.527911 3.819074 4.960483 2.910564 1.471295 5.197419 4.325335 0.000000 3.952711 2.403842 2.671602 5.381847 2.199115 1.094829 2.162073 3.449043 2.750431 3.447838 3.922197 4.198922 0.000000 6.089327 6.081668 5.373303 2.903295 2.177605 3.434017 3.885740 1.095518 2.804763 3.440695 2.176633 2.534533 4.360553 0.000000 6.360425 5.085601 5.167945 3.187383 2.173040 2.805122 4.139505 3.312553 1.107629 4.862925 4.511933 2.100038 2.750520 3.584459 0.000000 6.367429 5.100792 5.177602 3.189588 2.173114 2.813596 4.145076 3.305497 1.107705 4.862857 4.506597 2.100038 2.766301 3.573084 1.771503 0.000000 2.435661 3.978921 2.697450 7.071241 3.946631 3.451499 2.171899 3.456705 5.479235 1.092781 2.196679 6.269436 4.329341 4.361011 5.929396 5.929501 0.000000 4.850025 5.773865 4.664570 5.399755 3.446532 3.922392 3.413680 2.175014 4.760484 2.170630 1.094373 4.949462 5.016571 2.498617 5.423596 5.415686 2.536379 0.000000 C8H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:11,8,10,9,12,6,5,7,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:18O1O1NN1C3C3C3C3CC3C3C2HHHHHH/rB:;s1s2;;;s5;s3s6;s5;s5;s7;s8s10;s4s9;s6;s8;s9;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 2.4502879 0.4770614 0.4003209 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= 18798 LenC2= 3315 LenP2D= 11905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.39D-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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -567.283284347186 -567.382243680341 -0.098959333154 -567.527255570193 -0.145011889853 -566.961567685142 0.565687885051 -567.520949866402 -0.559382181260 -567.525412003535 -0.004462137133 -567.572092682700 -0.046680679165 -567.583268607970 -0.011175925270 -567.584477120290 -0.001208512321 -567.584509474573 -0.000032354283 -567.584514239609 -0.000004765036 -567.584611104147 -0.000096864538 -567.584611119238 -0.000000015091 -567.584610943001 0.000000176237 -567.584611248797 -0.000000305796 -567.584611284797 -0.000000036001 -567.584611285326 -0.000000000529 -567.584611285432 -0.000000000106 -567.584611285441 -0.000000000009 -567.584611285448 -0.000000000007 -567.584611285 20 5.649225377833e+02 -2.538178204072e+03 7.986292240883e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780205. IVT= 72922 IEndB= 72922 NGot= 4160749568 MDV= 4122145616 LenX= 4122145616 LenY= 4122127751 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= 4160749252 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712815. 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= 6.63D-15 1.75D-09 XBig12= 3.68D+02 1.21D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.63D-15 1.75D-09 XBig12= 3.66D+02 4.92D+00. 54 vectors produced by pass 2 Test12= 6.63D-15 1.75D-09 XBig12= 1.01D+00 1.55D-01. 54 vectors produced by pass 3 Test12= 6.63D-15 1.75D-09 XBig12= 1.22D-03 6.41D-03. 44 vectors produced by pass 4 Test12= 6.63D-15 1.75D-09 XBig12= 2.59D-07 8.46D-05. 14 vectors produced by pass 5 Test12= 6.63D-15 1.75D-09 XBig12= 2.81D-11 9.44D-07. 2 vectors produced by pass 6 Test12= 6.63D-15 1.75D-09 XBig12= 4.85D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 276 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.881 5.133 110.592 -0.021 -0.075 44.708 303.585 6.340 284.658 -0.185 -0.241 66.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT394.100S 2017-04-17T01:58:00.000+02:00 -18.81300 -18.81273 -14.22344 -14.03766 -9.99204 -9.97870 -9.97274 -9.97048 -9.95476 -9.95215 -9.95041 -9.94946 -1.12234 -0.96715 -0.86145 -0.83643 -0.77476 -0.74339 -0.69821 -0.65826 -0.58784 -0.56270 -0.51533 -0.49082 -0.48104 -0.47142 -0.45819 -0.45049 -0.44034 -0.42850 -0.41829 -0.36490 -0.36458 -0.35361 -0.32254 -0.31555 -0.31491 -0.28169 -0.27451 -0.26874 -0.26535 -0.25068 -0.15086 -0.08303 -0.06293 -0.03822 -0.02751 0.04286 0.05346 0.05617 0.08362 0.10263 0.10907 0.11706 0.13195 0.14151 0.15311 0.16744 0.17467 0.18269 0.20876 0.22021 0.23086 0.23608 0.26139 0.26259 0.28528 0.28770 0.30290 0.31040 0.31994 0.32556 0.34461 0.36044 0.36156 0.36494 0.37729 0.38105 0.38896 0.41696 0.42149 0.44803 0.45712 0.47982 0.48931 0.51797 0.52986 0.53165 0.55277 0.58537 0.60295 0.60507 0.61807 0.63256 0.66406 0.66963 0.68176 0.70124 0.72439 0.78185 0.80684 0.82425 0.87704 0.89226 0.90188 0.94839 0.95081 0.98175 1.03145 1.04003 1.06320 1.14537 1.22945 1.26989 1.28467 1.34559 1.36212 1.42136 1.53215 1.73007 22.23974 22.47715 22.50945 22.52244 22.59401 22.63555 22.66499 22.73493 31.32857 31.46768 41.43579 41.54076 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C H H H H H H -0.198740 -0.203662 0.022735 -0.005729 0.450824 -0.481174 0.382383 -0.382637 -0.515359 -0.364323 -0.187850 -0.156067 0.289901 0.265047 0.273283 0.273464 0.291863 0.246040 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.198740 -0.203662 0.022735 -0.005729 0.450824 -0.191273 0.382383 -0.117590 0.031389 -0.072460 0.058190 -0.156067 0.00000 5.20095400e-01 1.77701548e-01 1.82008145e-02 1.52880547e+02 5.13268093e+00 1.10592321e+02 -2.06482371e-02 -7.49255925e-02 4.47083700e+01 -10.5352 -0.9164 -0.0004 0.0004 0.0004 6.6008 19.8727 58.7600 110.2751 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 19.8059 58.7494 110.2743 155.8813 190.4740 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