Gaussian 09 GINC-KIMIK2065 CBGUSER 000099937 EM64L-G09RevD.01 27-Jun-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 136.0618 0 1 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20OOOOCCCCCCHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s1s8;s2s7;s5;s6;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21015.inp" -scrdir="/scratch/" chk=000099937.chk nprocshared=4 mem=3GB #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 000099937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 5 9 6 10 7 19 8 20 6 7 11 8 12 10 13 9 14 15 16 17 18 1.436 1.4367 1.4363 1.4367 1.4228 0.9725 1.4233 0.9724 1.5177 1.5085 1.0944 1.509 1.0945 1.515 1.0939 1.5161 1.0942 1.095 1.0937 1.095 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 6 7 8 1 1 1 6 6 7 2 2 2 5 5 8 3 3 3 5 5 10 4 4 4 6 6 9 1 1 1 8 8 15 2 2 2 7 7 17 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 19 20 6 7 11 7 11 11 5 8 12 8 12 12 5 10 13 10 13 13 6 9 14 9 14 14 8 15 16 15 16 16 7 17 18 17 18 18 109.3047 109.2278 107.4807 107.444 107.2262 110.6986 108.4127 103.5993 112.5592 114.1098 107.1507 110.5202 108.4259 103.6437 112.6762 114.1762 109.7974 108.5945 109.0103 102.6799 114.1225 112.3989 110.0514 109.7153 108.5083 102.8233 113.6982 111.9306 106.5966 107.2983 108.722 111.2713 113.6044 109.1049 106.5488 107.3234 108.6848 111.2918 113.7073 109.0376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 9 9 9 5 5 5 10 10 10 6 6 6 19 19 19 20 20 20 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 2 2 2 5 5 5 12 12 12 3 3 3 5 5 5 13 13 13 4 4 4 6 6 6 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 9 9 9 6 6 6 10 10 10 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 6 7 11 8 15 16 5 8 12 7 17 18 5 10 13 6 9 14 2 8 12 2 8 12 2 8 12 3 10 13 3 10 13 3 10 13 4 9 14 4 9 14 4 9 14 2 17 18 2 17 18 2 17 18 1 15 16 1 15 16 1 15 16 4.2477 116.6005 -117.5245 16.1178 -103.1775 138.9501 4.0528 116.3303 -117.8231 16.649 -102.658 139.5551 177.0272 65.4813 -57.2801 176.4276 63.9842 -58.5867 94.1462 -22.7523 -146.6811 -22.9657 -139.8643 96.207 -146.7169 96.3845 -27.5442 161.8049 -82.8315 39.0861 -83.5425 31.821 153.7386 39.188 154.5516 -83.5309 159.9647 -83.2031 38.01 -85.5249 31.3074 152.5204 37.4196 154.2518 -84.5351 85.8489 -157.4595 -33.8531 -30.3811 86.3105 -150.0831 -153.4617 -36.7701 86.8363 87.334 -155.9872 -32.3854 -29.7372 86.9416 -149.4567 -152.1489 -35.4701 88.1316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3147 LenP2D= 11565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.06D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00582 0.00859 0.00916 0.01386 0.03109 0.03127 0.03951 0.03967 0.05025 0.05094 0.05164 0.05849 0.05927 0.06186 0.06296 0.06324 0.06633 0.06886 0.07478 0.08723 0.09393 0.10212 0.10583 0.11201 0.11358 0.12764 0.13152 0.15999 0.16712 0.18347 0.19825 0.20944 0.26317 0.27799 0.29021 0.29729 0.32400 0.34131 0.34236 0.34256 0.34300 0.34335 0.34367 0.34391 0.34797 0.36127 0.37625 0.38367 0.39162 0.41993 0.44901 0.52880 0.53516 RFO step: Lambda=-1.63750340D-07. 1 2 3 0.00121349 0.00000331 0.00000000 0.00000329 0.00000127 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.80778 2.79903 2.80748 2.79899 2.77851 1.87039 2.77795 1.87034 2.92635 2.91503 2.07822 2.91507 2.07821 2.91202 2.09173 2.91179 2.09179 2.09764 2.08673 2.09763 2.08692 1.89218 1.89331 1.91411 1.91431 1.86125 1.92241 1.89861 1.82230 2.00116 1.95477 1.86131 1.92116 1.89914 1.82214 2.00085 1.95576 1.83499 1.97918 1.94540 1.78402 1.94502 1.96458 1.83553 1.98015 1.94566 1.78258 1.94492 1.96426 1.85164 1.92387 1.87448 1.91713 1.98814 1.90720 1.85234 1.92341 1.87497 1.91857 1.98649 1.90667 -0.01546 1.95198 -2.18255 0.38646 -1.68820 2.51880 -0.00999 1.95670 -2.17707 0.37905 -1.69750 2.51010 2.97709 1.04240 -1.19631 2.98029 1.04655 -1.19275 1.67599 -0.35781 -2.50419 -0.35927 -2.39307 1.74373 -2.50471 1.74467 -0.40171 2.79029 -1.42201 0.68025 -1.50050 0.57038 2.67265 0.67485 2.74573 -1.43519 2.79290 -1.41872 0.68228 -1.49845 0.57311 2.67410 0.67700 2.74856 -1.43363 1.37697 -2.82648 -0.68139 -0.58882 1.49091 -2.64719 -2.67743 -0.59770 1.54739 1.37101 -2.83307 -0.68721 -0.59502 1.48409 -2.65324 -2.68249 -0.60338 1.54247 -0.00003 0.00007 -0.00001 0.00007 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00007 0.00000 0.00007 0.00000 -0.00005 -0.00001 -0.00005 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00015 0.00010 -0.00003 0.00009 0.00017 0.00016 0.00007 0.00015 0.00013 0.00058 0.00001 0.00054 0.00000 -0.00019 -0.00001 -0.00013 -0.00001 -0.00009 0.00007 -0.00008 0.00004 0.00014 0.00002 -0.00004 0.00006 0.00007 -0.00009 0.00048 -0.00017 0.00012 -0.00044 0.00008 0.00006 0.00031 -0.00014 0.00017 -0.00049 -0.00016 0.00030 0.00005 0.00002 -0.00038 0.00011 -0.00019 0.00026 0.00013 0.00011 -0.00045 0.00009 0.00012 -0.00003 -0.00008 -0.00011 -0.00019 0.00028 0.00009 0.00009 -0.00013 -0.00038 0.00002 0.00032 0.00060 0.00041 0.00012 -0.00070 -0.00063 -0.00090 0.00011 0.00002 -0.00034 -0.00007 0.00028 -0.00007 -0.00385 -0.00392 -0.00437 -0.00357 -0.00371 -0.00416 -0.00012 -0.00017 0.00044 0.00003 -0.00002 0.00058 0.00062 0.00057 0.00118 -0.00032 -0.00004 -0.00008 -0.00036 -0.00008 -0.00012 -0.00058 -0.00029 -0.00033 -0.00056 -0.00030 -0.00035 -0.00051 -0.00025 -0.00029 -0.00067 -0.00042 -0.00046 0.00004 0.00000 0.00014 0.00009 0.00005 0.00019 0.00048 0.00043 0.00057 0.00054 0.00052 0.00066 0.00059 0.00057 0.00072 0.00102 0.00099 0.00114 -0.00022 0.00010 -0.00019 0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00017 -0.00011 0.00001 -0.00009 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00012 0.00003 0.00004 0.00002 -0.00005 -0.00013 0.00007 0.00008 -0.00014 0.00016 -0.00008 0.00000 0.00001 0.00008 -0.00012 0.00010 0.00008 0.00002 -0.00011 -0.00015 0.00015 0.00002 0.00007 -0.00003 -0.00016 -0.00002 0.00015 0.00002 0.00014 -0.00031 0.00007 0.00028 -0.00004 -0.00015 0.00004 -0.00026 0.00003 0.00028 0.00004 -0.00014 0.00127 0.00127 0.00142 -0.00124 -0.00148 -0.00117 0.00074 0.00080 0.00092 -0.00053 -0.00075 -0.00044 -0.00196 -0.00183 -0.00178 -0.00182 -0.00182 -0.00168 -0.00083 -0.00083 -0.00094 -0.00069 -0.00069 -0.00080 -0.00086 -0.00086 -0.00097 0.00043 0.00041 0.00042 0.00035 0.00034 0.00035 0.00032 0.00031 0.00032 0.00014 0.00012 0.00019 0.00009 0.00007 0.00015 0.00006 0.00004 0.00012 0.00017 0.00003 0.00008 0.00015 0.00001 0.00006 0.00005 -0.00009 -0.00004 0.00080 0.00066 0.00065 0.00074 0.00060 0.00059 0.00057 0.00043 0.00042 -0.00037 0.00020 -0.00022 0.00017 0.00009 0.00008 -0.00001 0.00007 -0.00004 0.00047 0.00001 0.00045 0.00000 -0.00018 -0.00001 -0.00012 0.00001 -0.00012 0.00008 -0.00008 0.00004 0.00026 0.00006 0.00000 0.00008 0.00003 -0.00023 0.00055 -0.00009 -0.00002 -0.00028 0.00001 0.00006 0.00032 -0.00005 0.00006 -0.00039 -0.00007 0.00032 -0.00006 -0.00013 -0.00023 0.00013 -0.00012 0.00022 -0.00003 0.00009 -0.00030 0.00011 0.00026 -0.00033 -0.00001 0.00016 -0.00022 0.00012 0.00013 -0.00017 -0.00010 -0.00010 0.00005 0.00018 0.00187 0.00168 0.00155 -0.00194 -0.00211 -0.00206 0.00085 0.00082 0.00058 -0.00060 -0.00047 -0.00052 -0.00580 -0.00575 -0.00616 -0.00539 -0.00553 -0.00584 -0.00095 -0.00099 -0.00050 -0.00066 -0.00071 -0.00021 -0.00024 -0.00029 0.00021 0.00011 0.00038 0.00034 -0.00001 0.00026 0.00023 -0.00025 0.00002 -0.00001 -0.00043 -0.00019 -0.00016 -0.00042 -0.00018 -0.00015 -0.00062 -0.00038 -0.00034 0.00021 0.00003 0.00022 0.00024 0.00005 0.00025 0.00052 0.00034 0.00054 0.00133 0.00118 0.00131 0.00133 0.00117 0.00130 0.00158 0.00143 0.00155 2.80741 2.79923 2.80726 2.79917 2.77861 1.87047 2.77794 1.87041 2.92632 2.91550 2.07824 2.91552 2.07821 2.91184 2.09173 2.91167 2.09179 2.09752 2.08681 2.09754 2.08696 1.89245 1.89337 1.91411 1.91440 1.86128 1.92218 1.89917 1.82222 2.00114 1.95449 1.86132 1.92121 1.89946 1.82209 2.00091 1.95537 1.83492 1.97950 1.94535 1.78389 1.94479 1.96471 1.83541 1.98037 1.94563 1.78267 1.94462 1.96436 1.85190 1.92354 1.87447 1.91729 1.98792 1.90732 1.85247 1.92324 1.87487 1.91847 1.98655 1.90685 -0.01358 1.95366 -2.18101 0.38452 -1.69031 2.51674 -0.00915 1.95751 -2.17649 0.37845 -1.69797 2.50958 2.97128 1.03664 -1.20247 2.97491 1.04102 -1.19859 1.67504 -0.35880 -2.50469 -0.35994 -2.39378 1.74351 -2.50495 1.74439 -0.40150 2.79040 -1.42164 0.68059 -1.50051 0.57065 2.67288 0.67460 2.74575 -1.43520 2.79248 -1.41891 0.68212 -1.49887 0.57293 2.67396 0.67638 2.74818 -1.43397 1.37719 -2.82645 -0.68116 -0.58859 1.49097 -2.64694 -2.67691 -0.59736 1.54793 1.37235 -2.83189 -0.68591 -0.59369 1.48526 -2.65194 -2.68091 -0.60196 1.54403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000020 0.007061 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.984105e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 5 9 6 10 7 19 8 20 6 7 11 8 12 10 13 9 14 15 16 17 18 1.4858 1.4812 1.4857 1.4812 1.4703 0.9898 1.47 0.9897 1.5486 1.5426 1.0997 1.5426 1.0997 1.541 1.1069 1.5409 1.1069 1.11 1.1042 1.11 1.1044 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 5 6 7 8 1 1 1 6 6 7 2 2 2 5 5 8 3 3 3 5 5 10 4 4 4 6 6 9 1 1 1 8 8 15 2 2 2 7 7 17 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 10 19 20 6 7 11 7 11 11 5 8 12 8 12 12 5 10 13 10 13 13 6 9 14 9 14 14 8 15 16 15 16 16 7 17 18 17 18 18 108.4141 108.4788 109.6702 109.6821 106.6416 110.1459 108.7825 104.4103 114.6581 111.9998 106.6453 110.0741 108.8126 104.4011 114.6404 112.0567 105.1371 113.3985 111.4635 102.2169 111.4417 112.5621 105.1683 113.4541 111.478 102.1346 111.4358 112.5436 106.0912 110.2295 107.3998 109.8433 113.912 109.2743 106.1313 110.2036 107.4279 109.9259 113.8177 109.2443 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 9 9 9 5 5 5 10 10 10 6 6 6 19 19 19 20 20 20 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 2 2 2 5 5 5 12 12 12 3 3 3 5 5 5 13 13 13 4 4 4 6 6 6 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 9 9 9 6 6 6 10 10 10 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 6 7 11 8 15 16 5 8 12 7 17 18 5 10 13 6 9 14 2 8 12 2 8 12 2 8 12 3 10 13 3 10 13 3 10 13 4 9 14 4 9 14 4 9 14 2 17 18 2 17 18 2 17 18 1 15 16 1 15 16 1 15 -0.8855 111.8405 -125.0512 22.1427 -96.727 144.3165 -0.5726 112.1104 -124.7369 21.7181 -97.2596 143.818 170.5745 59.7249 -68.5435 170.7582 59.9629 -68.3395 96.0274 -20.5009 -143.4797 -20.5847 -137.113 99.9082 -143.5093 99.9624 -23.0164 159.8718 -81.4753 38.9755 -85.9723 32.6805 153.1314 38.6661 157.319 -82.2302 160.0215 -81.2869 39.0915 -85.8551 32.8365 153.2149 38.7891 157.4808 -82.1409 78.8947 -161.9452 -39.0407 -33.7371 85.4229 -151.6726 -153.4057 -34.2456 88.6589 78.5532 -162.3229 -39.3744 -34.092 85.0319 -152.0197 -153.6952 -34.5713 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20OOOOCCCCCCHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s1s8;s2s7;s5;s6;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.104448 0.000000 3.640490 3.016722 0.000000 3.051482 3.637194 5.112131 0.000000 1.436019 2.377417 2.398702 3.033404 0.000000 2.378350 1.436297 3.005611 2.403304 1.517732 0.000000 2.422628 2.366281 1.422768 4.443175 1.508520 2.378196 0.000000 2.367953 2.420659 4.421795 1.423342 2.379311 1.509018 3.543102 0.000000 1.436729 3.006980 4.605280 2.404271 2.343176 2.364601 3.393745 1.516128 0.000000 3.001605 1.436729 2.386220 4.611185 2.360951 2.342288 1.514979 3.388844 3.392152 0.000000 2.062224 3.286214 2.580354 3.122215 1.094434 2.185358 2.195956 2.960055 3.051368 3.329337 0.000000 3.287738 2.062686 3.089207 2.577500 2.186847 1.094509 2.958739 2.197252 3.332100 3.052930 2.408090 0.000000 2.605059 3.300319 2.057846 5.177645 2.195668 3.340910 1.093870 4.291960 3.776627 2.180519 2.746368 4.002373 0.000000 3.293959 2.589032 5.141121 2.052275 3.335021 2.191242 4.279639 1.094160 2.175998 3.755386 4.001656 2.748822 5.057147 0.000000 2.049099 2.955929 4.881324 3.326175 2.929208 2.846194 3.561158 2.168466 1.095004 3.176540 3.837273 3.904647 3.842257 2.403386 0.000000 2.066154 4.077994 5.541236 2.541097 3.185260 3.308866 4.346463 2.196053 1.093664 4.468905 3.656981 4.157334 4.610393 2.747828 1.782992 0.000000 2.942476 2.049429 3.316644 4.881523 2.836899 2.924389 2.167715 3.549651 3.168965 1.095016 3.896034 3.835192 2.415960 3.812906 2.640404 4.179292 0.000000 4.073527 2.065751 2.525624 5.546353 3.308927 3.187418 2.196337 4.342726 4.468565 1.093750 4.159851 3.663763 2.745580 4.588626 4.184356 5.550525 1.782326 0.000000 4.345641 3.474308 0.972497 6.001936 3.234020 3.781980 1.949683 5.197029 5.302640 2.578335 3.514551 3.907241 2.276579 5.826958 5.421755 6.274272 3.439597 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1.08220 1.11643 1.13274 1.15870 1.19885 1.25343 1.25924 1.29770 1.46354 1.70109 1.73819 1.78651 1.85523 22.40646 22.49032 22.56522 22.58266 22.62034 22.66648 41.51170 41.51264 41.56078 41.57232 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 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 -18.76572 -18.76567 -18.76400 -18.76365 -9.95622 -9.95593 -9.94939 -9.94911 -9.94369 -9.94319 -0.99192 -0.96373 -0.94921 -0.94574 -0.72228 -0.71463 -0.66594 -0.58328 -0.54244 -0.53624 -0.50465 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-0.01552 0.25479 0.08119 0.17432 -0.04090 -0.08400 0.09832 0.53488 -0.02974 -0.11502 0.43091 0.00168 -0.01601 -0.03938 0.01147 -0.30768 0.10227 0.73448 -0.75877 -0.54323 -0.88436 -0.91778 0.88717 0.83059 -0.20230 0.44737 0.41350 0.19217 -0.11983 0.08812 -0.00100 -0.06760 0.12752 0.33034 0.08378 -0.04347 -0.32660 -0.26861 0.08507 -0.34002 0.12449 0.15881 -0.02530 0.14131 -0.04051 0.00040 0.04211 -0.04407 -0.00070 -0.02594 0.00417 -0.02236 -0.00694 -0.00963 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 O 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 H 1S 2S 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 20 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 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 O 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 H 1S|2S|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|20 H 1S|2S 1.13230 0.85943 0.94205 0.89025 1.09005 1.16153 1.19560 0.27262 0.36549 0.32742 1.13230 0.85942 0.94228 0.89017 1.09136 1.16544 1.19000 0.27284 0.36526 0.32585 1.13227 0.85952 0.94180 0.90482 0.99994 1.33405 1.13548 0.21143 0.50329 0.40347 1.13228 0.85952 0.94200 0.90482 0.99758 1.34343 1.12781 0.21005 0.51127 0.39822 1.17435 0.81396 0.75013 0.52817 0.85152 0.86005 0.88782 0.00631 0.09843 0.16368 1.17435 0.81396 0.75018 0.52878 0.85132 0.87063 0.87718 0.00653 0.10723 0.15457 1.17436 0.81404 0.75435 0.51350 0.85744 0.93279 0.80437 0.10635 0.14583 0.06692 1.17436 0.81404 0.75399 0.51352 0.85468 0.93485 0.80476 0.10175 0.14123 0.07308 1.17436 0.81411 0.75094 0.58752 0.84721 0.84756 0.92884 0.14717 0.11453 0.13486 1.17436 0.81411 0.75099 0.58653 0.84821 0.84417 0.93125 0.14702 0.11834 0.13098 0.51695 0.19859 0.51673 0.19798 0.52071 0.22677 0.52071 0.22799 0.52080 0.27632 0.51927 0.25526 0.52092 0.27761 0.51930 0.25519 0.49827 0.15430 0.49843 0.15479 -0.0243 -0.1292 -2.6740 2.6772 -40.7899 -66.7537 -62.3199 1.1892 -0.1249 0.0272 15.8313 -10.1325 -5.6987 1.1892 -0.1249 0.0272 -0.3289 0.5537 -3.9432 -0.2650 -0.7008 -17.1403 0.0915 -0.5269 6.3563 -2.2576 -666.9705 -347.7951 -281.0074 -15.5038 -0.5242 11.9331 0.2444 0.5547 -0.3771 -214.0675 -241.8730 -100.1168 -1.3900 -0.8559 -7.1264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20OOOOCCCCCCHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s1s8;s2s7;s5;s6;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.199442 0.000000 3.690943 3.088546 0.000000 3.084796 3.690698 5.108775 0.000000 1.485815 2.433765 2.392886 3.049945 0.000000 2.433834 1.485653 3.051193 2.393168 1.548559 0.000000 2.483129 2.415937 1.470326 4.492517 1.542568 2.442643 0.000000 2.415218 2.481930 4.493364 1.470027 2.442509 1.542591 3.619397 0.000000 1.481183 3.037590 4.656660 2.517594 2.406641 2.398563 3.429526 1.540852 0.000000 3.042609 1.481163 2.517146 4.658229 2.400033 2.407471 1.540975 3.431918 3.358095 0.000000 2.114079 3.351366 2.502536 3.185848 1.099748 2.242431 2.204529 3.076534 3.172637 3.367959 0.000000 3.351185 2.114317 3.186302 2.504817 2.242213 1.099742 3.076032 2.205253 3.367624 3.171533 2.497930 0.000000 2.611337 3.364741 2.139653 5.197229 2.202971 3.392468 1.106898 4.337395 3.770666 2.215565 2.717139 4.109268 0.000000 3.365028 2.610382 5.198867 2.139592 3.392645 2.202939 4.338002 1.106927 2.215249 3.773666 4.109702 2.717245 5.100174 0.000000 2.136141 2.923917 4.906314 3.443211 2.977482 2.849222 3.557655 2.183473 1.110025 3.071890 3.931883 3.903825 3.822694 2.421272 0.000000 2.095585 4.121938 5.613635 2.712205 3.273012 3.366152 4.399405 2.230005 1.104249 4.438843 3.826075 4.221103 4.605734 2.797761 1.805751 0.000000 2.935951 2.135788 3.442900 4.913869 2.855533 2.982559 2.184638 3.565880 3.078511 1.110017 3.909325 3.934838 2.421681 3.830753 2.492640 4.069128 0.000000 4.126813 2.096008 2.707970 5.613551 3.365544 3.271620 2.229047 4.401011 4.439441 1.104352 4.218155 3.821099 2.798792 4.608715 4.064593 5.522650 1.805492 0.000000 4.466139 3.508402 0.989768 6.005501 3.269832 3.814828 2.030077 5.272415 5.389319 2.715528 3.477961 3.959412 2.470819 5.872906 5.479938 6.385526 3.622407 2.511459 0.000000 3.506603 4.465267 6.006334 0.989742 3.815167 3.270312 5.272691 2.029932 2.718089 5.391764 3.961016 3.479862 5.872642 2.469630 3.626182 2.518165 5.488915 6.386685 6.903340 0.000000 2.4090998 1.0262709 0.9909155 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3144 LenP2D= 11505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.46D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -534.666999389725 -534.689879185656 -0.022879795932 -534.817659677118 -0.127780491462 -534.821084429159 -0.003424752041 -534.823278540627 -0.002194111467 -534.823285639649 -0.000007099022 -534.823293000980 -0.000007361331 -534.823207602367 0.000085398614 -534.823207810955 -0.000000208589 -534.823207822528 -0.000000011573 -534.823207852531 -0.000000030003 -534.823207854280 -0.000000001749 -534.823207854315 -0.000000000035 -534.823207854322 -0.000000000008 -534.823207854 14 5.334316554092e+02 -2.470110352701e+03 7.943219251419e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27411092. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.56120898e-03 -5.08159044e-02 -1.05201299e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004039022 -0.028353123 -0.004805078 0.003473203 0.027867030 -0.006199995 -0.002474774 0.001431330 0.035630265 0.001608025 -0.000825949 0.034029337 -0.004768059 -0.006314792 0.022782856 0.005216065 0.007091806 0.021624723 -0.012426657 -0.005645596 -0.016384320 0.012560393 0.007073604 -0.016895037 0.001516261 0.001948928 -0.020864856 -0.000866407 -0.003232398 -0.023241158 -0.004485444 -0.001794568 0.005225389 0.004485408 0.001918907 0.004955241 0.004622258 -0.009750073 -0.006515780 -0.004937182 0.009310771 -0.007265834 0.001701532 0.004954561 -0.010637222 0.006696374 -0.002947088 -0.000177267 -0.001476162 -0.005458749 -0.010661356 -0.006580115 0.002640673 -0.000239109 -0.015251717 0.003258341 -0.000176462 0.015426020 -0.003173614 -0.000184337 0.035630265 0.011888437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -534.840486947650 -534.840570599970 -0.000083652320 -534.840569405954 0.000001194017 -534.840572195945 -0.000002789991 -534.840572290472 -0.000000094527 -534.840572297656 -0.000000007184 -534.840572297668 -0.000000000013 -534.840572297681 -0.000000000013 -534.840572297696 -0.000000000015 -534.840572298 9 5.324750875919e+02 -2.445280124863e+03 7.826617050747e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27409823. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 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 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 -18.769077 -18.769042 -18.766828 -18.766803 -9.962635 -9.962584 -9.953859 -9.953774 -9.951555 -9.951423 -0.963936 -0.940706 -0.928003 -0.922607 -0.713048 -0.702744 -0.660450 -0.576065 -0.535205 -0.527095 -0.491439 -0.460094 -0.453064 -0.436865 -0.425042 -0.398743 -0.385173 -0.366530 -0.355684 -0.345653 -0.336039 -0.302109 -0.296196 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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 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 O 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 H 1S|2S|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|20 H 1S|2S 1.13243 0.85932 0.94930 0.91129 1.09765 1.12695 1.17281 0.30425 0.36920 0.33640 1.13243 0.85932 0.94920 0.91125 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-0.119009 -0.119574 -0.135252 -0.134841 -0.334196 -0.333841 0.281870 0.281736 0.242815 0.242623 0.201428 0.226269 0.201393 0.225854 0.343555 0.343673 0.00000 -2.07819158e-03 -2.95187869e-02 -1.04938205e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0053 -0.0750 -2.6673 2.6683 -40.6422 -67.2935 -61.5874 0.2093 -0.0147 0.1990 15.8655 -10.7858 -5.0797 0.2093 -0.0147 0.1990 0.0458 0.7127 -5.4557 -0.2310 -0.3046 -12.8356 0.2229 -0.5238 6.1302 -3.4167 -670.7598 -359.7307 -306.7084 -38.7448 1.1991 10.5055 1.4546 1.1472 0.4946 -219.6983 -238.7605 -105.9553 -0.4536 -0.9323 -10.2521 0 -534.8405723 4.773E-9 5.258E-5 11.7955881,-8.0189704,-3.7766177,0.155573,-0.0109211,0.1479716 C01 [X(C6H10O4)] -0.0020782 -0.0295188 -1.0493821 @ -0.000154340 0.000018380 -0.000051542 0.000095165 0.000022474 -0.000008192 -0.000011683 -0.000058392 0.000019419 0.000008604 0.000043553 -0.000000606 0.000147547 0.000023381 0.000051814 -0.000113555 -0.000052483 0.000056096 -0.000073923 0.000041580 -0.000093136 0.000078599 -0.000057087 -0.000065224 0.000086950 0.000112866 -0.000029516 -0.000085986 -0.000102785 -0.000012130 0.000000154 0.000004562 -0.000003462 0.000007211 -0.000012068 0.000003191 0.000014237 -0.000006641 0.000017238 -0.000018789 0.000014503 0.000028598 -0.000008672 -0.000028176 0.000024269 0.000013084 0.000002401 0.000020408 0.000012731 0.000028653 0.000027792 0.000002287 0.000015676 0.000025305 -0.000000741 0.000039099 -0.000005366 0.000001119 -0.000049496 -0.000004954 136.0618 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20OOOOCCCCCCHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s1s8;s2s7;s5;s6;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000099937 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0618 0 1 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20OOOOCCCCCCHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s1s8;s2s7;s5;s6;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21579.inp" -scrdir="/scratch/" chk=000099937-Freq.chk nprocshared=4 mem=3GB #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 000099937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000193 0.000059 0.018479 0.005217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.541291e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 595.3027955593 120 280 120 39 39 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20OOOOCCCCCCHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s1s8;s2s7;s5;s6;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.199442 0.000000 3.690943 3.088545 0.000000 3.084796 3.690698 5.108775 0.000000 1.485815 2.433764 2.392886 3.049944 0.000000 2.433834 1.485652 3.051193 2.393168 1.548559 0.000000 2.483129 2.415936 1.470326 4.492517 1.542569 2.442642 0.000000 2.415219 2.481930 4.493365 1.470027 2.442509 1.542591 3.619397 0.000000 1.481183 3.037590 4.656660 2.517594 2.406640 2.398563 3.429525 1.540852 0.000000 3.042609 1.481162 2.517146 4.658229 2.400033 2.407471 1.540975 3.431918 3.358094 0.000000 2.114078 3.351365 2.502536 3.185848 1.099748 2.242431 2.204528 3.076534 3.172637 3.367959 0.000000 3.351185 2.114317 3.186303 2.504816 2.242213 1.099743 3.076032 2.205253 3.367624 3.171533 2.497930 0.000000 2.611337 3.364740 2.139652 5.197229 2.202972 3.392468 1.106898 4.337395 3.770666 2.215566 2.717139 4.109269 0.000000 3.365028 2.610382 5.198868 2.139593 3.392644 2.202939 4.338001 1.106927 2.215250 3.773665 4.109702 2.717245 5.100175 0.000000 2.136141 2.923917 4.906314 3.443210 2.977482 2.849221 3.557655 2.183473 1.110025 3.071889 3.931883 3.903825 3.822695 2.421271 0.000000 2.095585 4.121937 5.613635 2.712205 3.273012 3.366152 4.399405 2.230005 1.104248 4.438842 3.826075 4.221103 4.605734 2.797761 1.805750 0.000000 2.935951 2.135788 3.442900 4.913868 2.855533 2.982559 2.184637 3.565880 3.078511 1.110016 3.909325 3.934839 2.421680 3.830753 2.492640 4.069127 0.000000 4.126813 2.096008 2.707970 5.613550 3.365543 3.271619 2.229046 4.401010 4.439441 1.104352 4.218155 3.821099 2.798792 4.608715 4.064593 5.522649 1.805492 0.000000 4.466140 3.508401 0.989768 6.005500 3.269832 3.814828 2.030077 5.272415 5.389318 2.715528 3.477961 3.959412 2.470819 5.872906 5.479939 6.385525 3.622407 2.511458 0.000000 3.506603 4.465267 6.006335 0.989742 3.815167 3.270312 5.272691 2.029932 2.718090 5.391763 3.961016 3.479861 5.872643 2.469630 3.626182 2.518166 5.488915 6.386684 6.903340 0.000000 C6H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:9,10,8,7,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:20OOOOCCCCCCHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s1s8;s2s7;s5;s6;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;; 2.4091002 1.0262710 0.9909155 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= 3240 NPrTT= 16530 LenC2= 3144 LenP2D= 11505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.46D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -534.695350735933 -534.707260777615 -0.011910041683 -534.833697582863 -0.126436805248 -534.838042976268 -0.004345393405 -534.840418450885 -0.002375474616 -534.840442358864 -0.000023907979 -534.840454947405 -0.000012588541 -534.840578659104 -0.000123711699 -534.840578779264 -0.000000120160 -534.840578814744 -0.000000035480 -534.840578833846 -0.000000019101 -534.840578835106 -0.000000001261 -534.840578835155 -0.000000000048 -534.840578835147 0.000000000008 -534.840578835 14 5.324750579984e+02 -2.445280151088e+03 7.826617186956e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27410023. IVT= 63430 IEndB= 63430 NGot= 402653184 MDV= 376232325 LenX= 376232325 LenY= 376217484 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27408067. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.01D-15 1.59D-09 XBig12= 6.75D+01 2.17D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.01D-15 1.59D-09 XBig12= 1.47D+01 6.66D-01. 60 vectors produced by pass 2 Test12= 5.01D-15 1.59D-09 XBig12= 5.06D-02 3.27D-02. 60 vectors produced by pass 3 Test12= 5.01D-15 1.59D-09 XBig12= 3.11D-05 8.99D-04. 38 vectors produced by pass 4 Test12= 5.01D-15 1.59D-09 XBig12= 1.79D-09 6.33D-06. 3 vectors produced by pass 5 Test12= 5.01D-15 1.59D-09 XBig12= 9.59D-14 4.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 281 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.728 2.181 60.778 -0.026 0.087 68.130 122.734 3.991 102.579 -0.055 0.172 115.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT506S 2017-06-27T18:05:03.000+02:00 -18.76907 -18.76905 -18.76683 -18.76680 -9.96264 -9.96258 -9.95386 -9.95377 -9.95155 -9.95143 -0.96394 -0.94071 -0.92800 -0.92261 -0.71305 -0.70274 -0.66045 -0.57606 -0.53521 -0.52710 -0.49144 -0.46009 -0.45306 -0.43687 -0.42504 -0.39874 -0.38517 -0.36653 -0.35568 -0.34565 -0.33604 -0.30211 -0.29620 -0.28640 -0.26793 -0.23170 -0.22760 -0.21082 -0.20820 0.02157 0.02356 0.05310 0.05963 0.08053 0.09712 0.10344 0.11472 0.11726 0.12869 0.13560 0.14456 0.16289 0.16786 0.19009 0.19394 0.19949 0.21213 0.22329 0.23988 0.25669 0.29019 0.30907 0.32537 0.33575 0.33803 0.35050 0.36157 0.37115 0.38580 0.38914 0.40378 0.41907 0.43422 0.44951 0.45925 0.48728 0.52640 0.53656 0.64100 0.64517 0.66159 0.75709 0.78939 0.79959 0.82755 0.85423 0.88820 0.88966 0.90893 0.91840 0.94551 0.97187 0.98968 1.00057 1.02701 1.05258 1.05301 1.07640 1.10436 1.12160 1.15784 1.19221 1.22843 1.27540 1.27940 1.46031 1.66568 1.70117 1.77051 1.80434 22.40029 22.48386 22.56043 22.57862 22.60278 22.64672 41.49485 41.49610 41.54682 41.55277 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C H H H H H H H H H H -0.259569 -0.260014 -0.447523 -0.447352 -0.118998 -0.119641 -0.135188 -0.134933 -0.334283 -0.333754 0.281880 0.281754 0.242801 0.242643 0.201453 0.226288 0.201372 0.225838 0.343553 0.343674 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O C C C C C C -0.259569 -0.260014 -0.103970 -0.103678 0.162882 0.162113 0.107612 0.107710 0.093459 0.093456 0.00000 1.62497211e-03 1.44076572e-02 1.04970955e+00 8.67277035e+01 2.18142929e+00 6.07776663e+01 -2.64073306e-02 8.70610039e-02 6.81301615e+01 -0.0007 -0.0003 0.0002 11.6583 16.1045 24.7097 71.5770 135.8313 143.0342 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.5588 135.7757 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