Gaussian 09 GINC-KIMIK2028 CBGUSER 000100937 EM64L-G09RevD.01 25-Jul-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 172.09389999999996 0 1 AuxInfo=1/0/N:9,13,12,7,8,6,5,11,10,4,3,2,1/CRV:4.3,7.3,8.3,9.3,10.1,11.1/rA:27OOO1O1C3CC3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s5;s1s3;s2s4;s10;s11;s6;s6;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1832.inp" -scrdir="/scratch/" chk=000100937.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100937 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 6 10 8 11 10 11 6 7 9 14 15 8 16 17 18 19 20 21 12 13 22 23 24 25 26 27 1.4219 1.3674 1.4227 1.3671 1.2236 1.2235 1.5048 1.347 1.5078 1.0968 1.0967 1.4956 1.0897 1.0938 1.0957 1.0921 1.0952 1.0955 1.4988 1.4986 1.0929 1.0928 1.0937 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 6 8 6 6 7 1 1 1 5 5 14 5 5 8 2 2 2 7 7 17 5 5 5 19 19 20 1 1 3 2 2 4 10 10 10 22 22 23 11 11 11 25 25 26 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 7 9 9 5 14 15 14 15 15 8 16 16 7 17 18 17 18 18 19 20 21 20 21 21 3 12 12 4 13 13 22 23 24 23 24 24 25 26 27 26 27 27 115.8007 115.763 125.1193 114.844 120.0264 109.3493 109.7334 109.2951 109.318 110.6217 108.5079 128.1304 116.8502 115.0098 108.4746 108.1712 109.0249 111.9266 109.1184 110.0664 114.4434 109.8711 110.3975 107.98 105.8614 108.031 126.0669 109.8845 124.0486 126.0938 109.8495 124.0567 109.7998 109.7977 109.3781 110.6524 108.5764 108.6042 109.8123 109.8129 109.3774 110.6437 108.5735 108.5883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 11 11 11 8 8 7 7 7 9 9 9 6 6 9 9 6 6 6 7 7 7 5 5 5 16 16 16 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 10 10 8 8 8 11 11 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 5 14 15 3 12 7 17 18 4 13 1 14 15 1 14 15 8 16 8 16 19 20 21 19 20 21 2 17 18 2 17 18 22 23 24 22 23 24 25 26 27 25 26 27 -179.9972 60.1049 -58.7697 -0.0092 179.9732 -179.9982 58.3984 -61.2819 0.0024 179.9768 120.9714 -118.8758 0.5513 -60.2014 59.9514 179.3785 178.7592 -2.4303 -0.0116 178.7989 170.3393 -68.0044 51.0434 -10.7686 110.8876 -130.0646 -150.0143 -30.7439 91.3285 31.1568 150.4272 -87.5004 60.7395 -61.1313 179.7878 -119.2777 118.8515 -0.2294 60.8849 -60.993 179.9368 -119.14 118.982 -0.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 4922 LenP2D= 16274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.84D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00111 0.00145 0.00351 0.00421 0.00456 0.00851 0.01531 0.01781 0.02300 0.02425 0.02710 0.04282 0.04416 0.06212 0.06472 0.06632 0.06823 0.07240 0.07302 0.07355 0.07413 0.07529 0.07685 0.10876 0.11859 0.13392 0.14478 0.15877 0.15945 0.15994 0.16006 0.16075 0.16151 0.16227 0.16364 0.16590 0.16643 0.19744 0.20361 0.21741 0.23181 0.24199 0.24972 0.25142 0.26766 0.27575 0.29892 0.30835 0.32049 0.32240 0.33191 0.33437 0.33919 0.34099 0.34205 0.34261 0.34346 0.34392 0.34446 0.34477 0.34483 0.34576 0.34682 0.34699 0.35418 0.36073 0.38061 0.38746 0.42848 0.48655 0.53367 0.65832 0.90682 0.93737 RFO step: Lambda=-8.65621752D-09. 1 2 0.00133061 0.00000064 0.00000038 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A41 A42 A43 A44 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 2.83937 2.65090 2.85841 2.64379 2.36564 2.36735 2.86399 2.57988 2.86341 2.09187 2.08130 2.84142 2.07569 2.07729 2.08772 2.08068 2.08996 2.09169 2.85970 2.86128 2.08107 2.08883 2.07886 2.08862 2.08164 2.07858 2.04543 2.02145 2.07441 2.01095 2.19762 1.92891 1.87531 1.83033 1.94107 1.95374 1.92987 2.20494 2.07786 2.00037 1.94698 1.79822 1.87425 1.98218 1.92830 1.92746 1.97159 1.92456 1.92794 1.88972 1.88590 1.86014 2.15738 1.92227 2.20336 2.14988 1.92775 2.20534 1.93518 1.90781 1.91528 1.87923 1.93207 1.89334 1.91088 1.93305 1.91443 1.87887 1.89622 1.92965 1.90082 -0.21992 -2.27387 -0.03688 3.08549 -1.42333 2.72724 0.69191 0.01545 -3.10465 2.12933 -2.07247 0.09605 -1.03253 1.04885 -3.06581 3.10878 -0.02783 -0.01017 3.13641 -2.93382 -0.81676 1.23480 0.18586 2.30291 -1.92872 -1.81231 0.21055 2.38739 1.32450 -2.93583 -0.75899 0.63763 -1.43143 2.77739 -2.52381 1.69032 -0.38405 1.37704 -0.69220 -2.82692 -1.74221 2.47174 0.33701 0.00000 -0.00003 -0.00004 -0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00008 0.00002 -0.00008 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00000 -0.00006 -0.00003 0.00001 0.00003 0.00004 0.00001 -0.00007 0.00000 0.00007 0.00006 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00004 0.00006 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00004 -0.00005 -0.00002 0.00003 -0.00002 -0.00004 -0.00004 0.00009 0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00001 -0.00010 -0.00009 -0.00008 0.00006 0.00011 0.00051 0.00050 0.00052 -0.00002 -0.00006 0.00015 0.00009 0.00015 0.00012 0.00006 0.00012 0.00002 0.00012 0.00005 0.00015 -0.00005 -0.00014 -0.00014 -0.00008 -0.00017 -0.00017 0.00115 0.00113 0.00113 0.00105 0.00103 0.00103 0.00113 0.00117 0.00106 0.00118 0.00123 0.00111 -0.00054 -0.00053 -0.00051 -0.00059 -0.00058 -0.00056 -0.00001 -0.00002 -0.00006 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00004 0.00006 -0.00002 0.00006 -0.00003 -0.00007 0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00028 -0.00031 -0.00030 -0.00006 -0.00006 -0.00014 -0.00014 -0.00013 0.00002 0.00002 -0.00022 -0.00021 -0.00017 -0.00029 -0.00028 -0.00023 -0.00009 -0.00003 -0.00002 0.00004 -0.00049 -0.00045 -0.00048 -0.00056 -0.00052 -0.00055 0.00022 0.00026 0.00021 0.00017 0.00021 0.00016 0.00023 0.00023 0.00022 0.00023 0.00023 0.00022 -0.00040 -0.00036 -0.00036 -0.00040 -0.00036 -0.00036 0.00003 -0.00010 -0.00005 -0.00010 0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00006 -0.00007 0.00004 0.00003 0.00004 -0.00007 0.00002 0.00004 0.00007 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00006 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00004 -0.00002 0.00005 -0.00003 -0.00005 -0.00004 0.00010 0.00001 -0.00002 -0.00001 -0.00004 0.00006 0.00000 -0.00038 -0.00039 -0.00038 0.00000 0.00005 0.00037 0.00036 0.00039 0.00000 -0.00005 -0.00008 -0.00012 -0.00001 -0.00017 -0.00022 -0.00011 -0.00007 0.00009 0.00003 0.00020 -0.00054 -0.00059 -0.00062 -0.00064 -0.00069 -0.00072 0.00137 0.00140 0.00134 0.00121 0.00124 0.00119 0.00136 0.00141 0.00128 0.00141 0.00146 0.00133 -0.00094 -0.00089 -0.00087 -0.00099 -0.00094 -0.00092 2.83939 2.65080 2.85837 2.64369 2.36569 2.36738 2.86398 2.57989 2.86341 2.09188 2.08129 2.84145 2.07568 2.07730 2.08771 2.08067 2.08997 2.09168 2.85971 2.86128 2.08109 2.08882 2.07885 2.08862 2.08165 2.07857 2.04541 2.02148 2.07440 2.01097 2.19761 1.92891 1.87525 1.83026 1.94112 1.95377 1.92991 2.20487 2.07789 2.00042 1.94705 1.79822 1.87424 1.98216 1.92829 1.92744 1.97158 1.92454 1.92796 1.88970 1.88596 1.86012 2.15738 1.92230 2.20332 2.14988 1.92778 2.20529 1.93515 1.90786 1.91525 1.87918 1.93203 1.89344 1.91090 1.93303 1.91442 1.87883 1.89627 1.92965 1.90045 -0.22031 -2.27425 -0.03689 3.08554 -1.42297 2.72760 0.69230 0.01545 -3.10469 2.12925 -2.07259 0.09604 -1.03270 1.04864 -3.06592 3.10871 -0.02774 -0.01013 3.13660 -2.93435 -0.81735 1.23418 0.18522 2.30222 -1.92944 -1.81094 0.21195 2.38873 1.32571 -2.93459 -0.75780 0.63899 -1.43002 2.77867 -2.52240 1.69178 -0.38272 1.37610 -0.69309 -2.82779 -1.74320 2.47080 0.33609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.004121 0.001331 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.587649e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 6 10 8 11 10 11 6 7 9 14 15 8 16 17 18 19 20 21 12 13 22 23 24 25 26 27 1.5025 1.4028 1.5126 1.399 1.2518 1.2527 1.5156 1.3652 1.5153 1.107 1.1014 1.5036 1.0984 1.0993 1.1048 1.101 1.106 1.1069 1.5133 1.5141 1.1013 1.1054 1.1001 1.1053 1.1016 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 6 8 6 6 7 1 1 1 5 5 14 5 5 8 2 2 2 7 7 17 5 5 5 19 19 20 1 1 3 2 2 4 10 10 10 22 22 23 11 11 11 25 25 26 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 7 9 9 5 14 15 14 15 15 8 16 16 7 17 18 17 18 18 19 20 21 20 21 21 3 12 12 4 13 13 22 23 24 23 24 24 25 26 27 26 27 27 117.1947 115.8205 118.855 115.219 125.9145 110.5183 107.4474 104.8703 111.2153 111.9412 110.5735 126.3339 119.0527 114.6129 111.554 103.0305 107.3864 113.5708 110.4837 110.4354 112.964 110.2692 110.463 108.2729 108.0539 106.5784 123.6086 110.1381 126.243 123.179 110.4517 126.3564 110.8774 109.3094 109.7372 107.6719 110.6995 108.4806 109.4855 110.7556 109.6887 107.6511 108.6452 110.561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 11 11 11 8 8 7 7 7 9 9 9 6 6 9 9 6 6 6 7 7 7 5 5 5 16 16 16 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 6 6 6 10 10 8 8 8 11 11 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 5 14 15 3 12 7 17 18 4 13 1 14 15 1 14 15 8 16 8 16 19 20 21 19 20 21 2 17 18 2 17 18 22 23 24 22 23 24 25 26 27 25 26 108.9092 -12.6004 -130.2829 -2.1133 176.7857 -81.551 156.2592 39.6436 0.8852 -177.8831 122.0018 -118.7437 5.5034 -59.1596 60.095 -175.6579 178.1202 -1.5945 -0.5825 179.7028 -168.0952 -46.7969 70.7486 10.6489 131.9472 -110.5073 -103.8375 12.0637 136.7875 75.8881 -168.2107 -43.4868 36.5333 -82.0151 159.1327 -144.6036 96.848 -22.0042 78.8987 -39.6601 -161.9708 -99.8212 141.62 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:9,13,12,7,8,6,5,11,10,4,3,2,1/CRV:4.3,7.3,8.3,9.3,10.1,11.1/rA:27OOO1O1C3CC3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s5;s1s3;s2s4;s10;s11;s6;s6;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.845877 0.000000 2.310189 7.415137 0.000000 7.474721 2.310180 9.339675 0.000000 2.388361 3.624763 4.203712 5.237825 0.000000 1.421905 4.833704 2.722238 6.661687 1.504841 0.000000 3.478884 2.368462 5.158355 4.191121 1.347044 2.532067 0.000000 4.785008 1.422723 6.620941 2.722090 2.557217 3.953563 1.495626 0.000000 2.942229 4.304980 4.940669 5.350598 1.507770 2.538605 2.473975 3.027756 0.000000 1.367391 7.040775 1.223591 8.784785 3.654567 2.363061 4.694059 6.074957 4.221492 0.000000 7.087567 1.367139 8.752815 1.223528 4.830056 6.132053 3.636747 2.363058 5.255707 8.327623 0.000000 2.347369 8.101844 2.407699 9.656723 4.720554 3.669323 5.757905 7.017549 5.020861 1.498761 9.325014 0.000000 8.168547 2.346554 9.605302 2.407612 5.950705 7.100993 4.698901 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-0.30763 -0.20078 0.47203 1.49474 -0.34566 -0.81881 0.50281 0.24132 -0.35733 -0.66805 0.08805 0.11712 0.59454 0.02499 0.06875 -0.09483 -0.10221 -0.17966 0.85542 -0.47426 -0.05147 -0.06556 -0.05212 0.30925 -0.13802 0.33642 0.00470 0.08202 0.19600 0.00323 -0.21241 -0.29035 -0.23410 0.21180 -0.02370 -0.04534 0.02060 0.12982 0.01189 0.13540 -0.07058 0.18379 -0.53898 0.41595 -0.39254 -0.14943 -0.28810 -0.18686 0.17721 0.02162 0.38234 -0.04062 0.32109 0.00651 0.23326 0.34021 -1.06370 -0.40810 -0.89326 0.36186 0.31766 0.34274 0.56803 0.05324 0.34093 -0.56254 0.06548 -0.43342 -0.19986 0.08038 2.03642 0.33152 0.27982 -0.12899 -0.09843 0.40520 0.27260 -0.31865 0.05277 0.02740 0.14988 -0.22260 0.04563 -0.03179 0.01329 -0.06675 -0.01751 0.01062 0.01868 0.04223 -0.12660 0.01039 -0.00244 -0.00245 -0.00777 -0.03289 0.01743 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13232 0.85933 0.95011 0.86618 1.01723 1.22161 1.21998 0.14492 0.40903 0.40186 1.13231 0.85933 0.95026 0.86774 1.00481 1.18944 1.26484 0.12806 0.36704 0.45709 1.13249 0.85920 0.97594 0.84305 1.27522 1.05542 1.06551 0.42346 0.26003 0.33777 1.13249 0.85920 0.97575 0.84260 1.28803 1.09921 1.00952 0.42398 0.22581 0.37162 1.17440 0.81403 0.75463 0.35743 0.90734 0.87978 0.78768 -0.08884 -0.16927 0.15980 1.17428 0.81416 0.74496 0.65214 0.81967 0.91516 0.90973 0.06597 0.14935 0.17208 1.17438 0.81402 0.75088 0.51116 0.90030 0.91708 0.79760 0.05246 0.22361 0.23918 1.17427 0.81418 0.74793 0.61251 0.81516 0.84257 0.98894 0.04779 0.07859 0.19519 1.17415 0.81427 0.72362 0.72927 0.94347 0.88580 0.92399 0.25730 0.15766 0.21771 1.17458 0.81406 0.81264 0.18764 0.82544 0.83832 0.80438 0.06425 0.09221 0.10701 1.17458 0.81405 0.81239 0.18962 0.83060 0.90563 0.73195 0.06328 0.05937 0.15411 1.17413 0.81430 0.72873 0.70146 0.91754 0.92806 0.91908 0.18722 0.19813 0.19141 1.17413 0.81429 0.72855 0.70171 0.91749 0.90563 0.94146 0.18641 0.17936 0.21138 0.51430 0.25591 0.51626 0.23624 0.51696 0.23717 0.51676 0.24592 0.51373 0.24442 0.51713 0.24709 0.51197 0.26040 0.50976 0.23634 0.50792 0.24753 0.50781 0.24455 0.50826 0.24620 0.50778 0.24485 0.50778 0.24579 0.50827 0.24705 0.2196 -0.3022 0.3046 0.4820 -84.6393 -80.8593 -74.9748 -19.4482 6.7120 3.5589 -4.4815 -0.7015 5.1830 -19.4482 6.7120 3.5589 4.7296 2.4833 0.8122 -5.8489 12.1584 21.4361 0.8498 1.5134 1.8050 2.4878 -5634.8102 -480.1434 -212.9164 -486.5510 195.1237 8.4861 1.0391 -17.7186 -5.2376 -1125.3978 -948.4767 -116.9101 51.6191 4.4242 10.6781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:9,13,12,7,8,6,5,11,10,4,3,2,1/CRV:4.3,7.3,8.3,9.3,10.1,11.1/rA:27OOO1O1C3CC3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s5;s1s3;s2s4;s10;s11;s6;s6;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.922921 0.000000 2.340725 6.992777 0.000000 6.579593 2.333439 8.086652 0.000000 2.480087 3.486444 3.715627 4.567647 0.000000 1.502528 4.731212 2.798205 5.403662 1.515558 0.000000 3.533981 2.493982 5.027992 3.242469 1.365213 2.481483 0.000000 4.863777 1.512608 6.251459 2.761295 2.560688 3.920230 1.503613 0.000000 3.017607 3.997595 3.566815 5.614858 1.515254 2.559268 2.566445 3.144965 0.000000 1.402797 6.915265 1.251844 7.808147 3.445898 2.480317 4.688569 5.951252 3.490723 0.000000 6.655486 1.399032 7.870372 1.252746 4.380616 5.386160 3.190036 2.467528 5.186946 7.753806 0.000000 2.391570 8.141101 2.469239 8.940717 4.665877 3.796161 5.827256 7.023415 4.613527 1.513290 8.985886 0.000000 7.869265 2.393786 8.810224 2.472008 5.552825 6.505572 4.513821 3.797293 6.211902 8.860777 1.514124 10.180396 0.000000 2.116687 5.115573 2.295083 5.964721 2.176354 1.106971 3.211225 4.564976 2.845372 2.495691 5.788636 3.978357 6.713146 0.000000 2.078459 4.855452 3.632313 5.032183 2.181136 1.101377 2.593964 4.095703 3.512054 3.208475 5.232561 4.360866 6.387588 1.815292 0.000000 3.754148 2.936926 5.426725 2.844007 2.127610 2.655711 1.098408 2.200698 3.543221 5.021060 3.147597 6.127738 4.501128 3.422207 2.290460 0.000000 5.025147 2.060617 6.219826 3.762120 2.762476 4.262527 2.188859 1.099255 2.776672 5.957317 3.289082 6.963974 4.424194 4.848262 4.678262 3.121752 0.000000 5.389315 2.123015 7.044581 2.460475 3.350335 4.578430 2.154989 1.104771 4.044812 6.593157 2.581752 7.534386 4.018675 5.361744 4.569465 2.465820 1.810225 0.000000 4.072791 3.480189 4.610109 5.389939 2.193203 3.512695 2.754189 2.763662 1.101047 4.579012 4.806245 5.640635 5.744298 3.796289 4.356146 3.841044 2.090786 3.699195 0.000000 3.228509 4.583187 3.005108 6.285799 2.163388 2.735197 3.334381 4.004766 1.105960 3.314082 5.751070 4.563981 6.599051 2.573429 3.783013 4.212743 3.675613 4.989456 1.788593 0.000000 2.798699 4.873253 3.475669 6.355049 2.166535 2.917170 3.226093 3.797562 1.106876 3.148527 6.050192 3.970178 7.171328 3.343933 3.877403 4.136958 3.332504 4.517734 1.786862 1.773948 0.000000 2.514251 7.989930 3.282118 8.742088 4.615906 3.995865 5.660627 6.738038 4.545677 2.165779 8.850421 1.101255 10.132687 4.436342 4.524351 5.993491 6.629404 7.131176 5.485299 4.737960 3.734416 0.000000 2.831787 8.751184 3.036018 9.317887 5.285953 4.194083 6.352429 7.648989 5.474831 2.148979 9.470365 1.105361 10.676477 4.364592 4.519766 6.476621 7.717036 8.095444 6.534016 5.428825 4.920867 1.781469 0.000000 3.310832 8.818512 2.653879 9.804819 5.377390 4.601432 6.623606 7.748521 5.060171 2.150495 9.752220 1.100087 10.886816 4.607505 5.282810 7.024754 7.574917 8.331227 6.037629 4.847435 4.372195 1.810907 1.789668 0.000000 8.626887 2.811178 9.590202 3.058603 6.233387 7.327073 5.177136 4.188313 6.734129 9.618234 2.151882 10.898242 1.105251 7.580121 7.276248 5.278534 4.640109 4.293928 6.114775 7.177279 7.646879 10.780722 11.455198 11.578864 0.000000 7.731034 2.535442 8.386038 3.273457 5.408277 6.320275 4.588255 4.016708 5.924824 8.585520 2.165211 9.973579 1.101556 6.356269 6.322909 4.707724 4.512277 4.505110 5.462924 6.140532 6.958062 10.021511 10.503682 10.602026 1.781388 0.000000 8.388760 3.317588 9.380526 2.649750 6.211865 6.992700 5.130955 4.595951 7.033855 9.419734 2.150498 10.744812 1.099938 7.187195 6.719978 4.896695 5.350797 4.697663 6.671129 7.399250 7.992498 10.729795 11.149492 11.500917 1.791308 1.809518 0.000000 2.3005128 0.2445243 0.2410886 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= 152 152 152 153 153 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5005 LenP2D= 16593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.76D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 153 153 153 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.073309230901 -651.009315329703 0.063993901198 -651.284157328637 -0.274841998933 -651.289006572876 -0.004849244240 -651.385045153591 -0.096038580714 -651.421265394351 -0.036220240760 -651.421666097055 -0.000400702704 -651.421706403557 -0.000040306502 -651.421713250739 -0.000006847182 -651.421751609931 -0.000038359192 -651.421750268665 0.000001341267 -651.421751885264 -0.000001616599 -651.421751884313 0.000000000951 -651.421751910256 -0.000000025943 -651.421751911455 -0.000000001200 -651.421751911497 -0.000000000041 -651.421751911508 -0.000000000011 -651.421751912 17 6.493092075547e+02 -3.046124030052e+03 9.843169567226e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.64054428e-02 -1.18879083e-01 1.19832736e-01 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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004247021 -0.020864446 0.014238938 -0.002627669 0.025958116 -0.002804945 0.000737390 0.035838467 -0.025142501 -0.001654968 -0.043845764 0.007003987 -0.003404667 -0.022811428 -0.003023166 -0.035767298 0.018927888 -0.011122918 0.005347079 0.021557351 0.003120680 0.027175939 -0.016905015 -0.001014491 0.005248469 -0.003891306 0.000003738 0.019615684 -0.024624998 0.022306696 -0.018994176 0.033960706 -0.004464499 0.007251798 0.001242118 0.001403906 -0.007565686 -0.000211987 0.000020067 0.003792316 0.001973182 -0.007146126 -0.000226791 0.007056802 -0.000682952 -0.003637753 0.007282307 0.003505647 -0.000097121 -0.008900801 -0.000873296 -0.002916325 -0.008200577 0.005878412 -0.006360226 -0.000711902 0.000947699 0.002573713 -0.002629148 -0.008423427 0.006948811 -0.002451688 0.000659723 -0.001215132 -0.007935707 0.001954870 -0.002437596 -0.004924221 0.006149825 0.003630542 0.002247089 -0.000517852 0.002000242 0.007014732 -0.003788784 0.002078725 0.007849662 0.001369746 -0.003742321 -0.001999434 0.000441022 0.043845764 0.012728712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.439853214732 -651.439870986101 -0.000017771369 -651.439870800664 0.000000185437 -651.439871039114 -0.000000238450 -651.439871048606 -0.000000009492 -651.439871054363 -0.000000005757 -651.439871054681 -0.000000000317 -651.439871054702 -0.000000000021 -651.439871054709 -0.000000000007 -651.439871055 9 6.484057137315e+02 -3.058911487528e+03 9.915365178121e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808232 -18.804549 -18.765267 -18.760283 -10.035090 -10.030409 -9.959390 -9.958950 -9.930660 -9.912248 -9.911113 -9.908861 -9.898390 -1.008151 -1.004142 -0.932889 -0.927053 -0.756498 -0.707719 -0.691736 -0.661720 -0.639419 -0.598748 -0.525704 -0.502687 -0.478297 -0.455584 -0.449737 -0.433733 -0.429169 -0.415394 -0.412897 -0.402042 -0.395195 -0.376253 -0.368104 -0.364976 -0.358654 -0.354257 -0.344185 -0.336183 -0.328683 -0.320405 -0.307012 -0.304288 -0.263809 -0.254907 -0.238445 -0.229612 -0.223526 -0.054830 -0.046348 -0.043410 0.054443 0.066670 0.083549 0.091221 0.100667 0.106049 0.116816 0.123665 0.127310 0.135756 0.136652 0.146240 0.155862 0.158681 0.164546 0.167767 0.171755 0.178018 0.182193 0.189935 0.203424 0.207049 0.231152 0.232962 0.246673 0.258263 0.260620 0.261604 0.263947 0.274316 0.282744 0.292170 0.300763 0.314609 0.330646 0.349594 0.353511 0.369053 0.378440 0.380394 0.387152 0.402685 0.421708 0.438423 0.451586 0.470793 0.482158 0.514716 0.525443 0.528311 0.563207 0.590474 0.595462 0.631945 0.640903 0.674019 0.686857 0.695421 0.713929 0.739363 0.799030 0.816143 0.832062 0.833394 0.843153 0.855646 0.878850 0.882017 0.911165 0.928636 0.976592 1.008274 1.025583 1.053414 1.062853 1.077940 1.081875 1.089690 1.095160 1.113132 1.150381 1.173646 1.210078 1.214962 1.267269 1.287313 1.316653 1.358876 1.627403 1.635124 1.697857 1.717396 22.349871 22.358886 22.373695 22.549230 22.586014 22.601745 22.605134 22.634433 22.730661 41.494564 41.499547 41.520416 41.522484 29.116159 29.116085 29.117163 29.117284 15.958387 15.958445 15.958452 15.957663 15.956931 15.954962 15.955219 15.955022 15.955659 2.486843 2.485686 2.812026 2.818191 1.545560 1.558816 1.530004 1.556479 1.450281 1.662620 1.850054 1.803212 1.362867 1.161035 1.349276 1.473404 1.581356 1.464836 1.570759 1.602310 1.503273 1.084562 1.423158 1.377619 1.311420 1.405136 1.297083 1.444122 1.603711 1.631095 2.012617 2.033627 2.319550 2.295561 2.034799 2.259293 1.963183 1.905997 2.189348 2.143481 2.032072 1.865099 1.262403 1.401660 1.357943 1.211969 1.218805 1.216239 1.457681 1.091888 1.067301 1.188573 1.358129 1.219910 1.195932 1.178573 1.270889 1.224898 1.503097 2.020137 1.409279 1.591383 1.298491 1.386729 1.315422 1.207815 1.580111 1.345803 1.380357 1.460896 1.550412 1.591382 2.035173 1.692932 1.855208 1.646283 2.278549 2.385438 1.483514 1.684598 2.369608 1.732145 2.005861 1.688238 2.248416 2.876588 2.889041 2.347812 2.404231 2.329461 1.938533 2.461727 2.427663 2.718751 2.409543 2.436861 2.053964 2.718131 2.632140 2.491086 2.737563 2.839621 2.787703 2.748246 2.807317 2.754338 2.958048 2.944717 2.879335 2.834828 3.001848 2.851721 2.676385 2.812488 2.628625 2.625527 2.641513 2.672969 2.664944 2.675017 2.735389 2.670159 2.863070 2.891199 2.709622 2.864508 2.814486 2.884414 5.183850 5.204263 5.013013 5.015727 57.407850 57.405749 57.407161 57.402001 57.380253 57.387822 57.386790 57.396507 57.396096 105.847762 105.846898 105.846303 105.846889 6.484057137315D+02 PT6093.400S 2017-07-25T02:28:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13245 0.85925 0.95406 0.89843 0.99468 1.21229 1.19618 0.18188 0.43878 0.39263 1.13247 0.85922 0.95700 0.89350 1.08111 1.13623 1.18079 0.28923 0.33997 0.37853 1.13254 0.85916 0.97598 0.85842 1.28184 1.04779 1.04616 0.44256 0.34921 0.25777 1.13254 0.85917 0.97570 0.85811 1.19681 1.12965 1.04961 0.42520 0.40791 0.22090 1.17449 0.81405 0.76362 0.35298 0.90184 0.81597 0.82580 -0.05766 -0.00166 -0.06684 1.17440 0.81407 0.74424 0.69905 0.75425 0.87355 0.96648 0.08030 0.13137 0.23252 1.17441 0.81408 0.75097 0.51989 0.89157 0.84472 0.86312 0.03875 0.22100 0.19533 1.17441 0.81411 0.74596 0.66990 0.80880 0.86249 0.91937 0.09072 0.12969 0.18189 1.17417 0.81431 0.72166 0.74202 0.93396 0.90989 0.89452 0.23522 0.20142 0.18368 1.17471 0.81405 0.81590 0.21895 0.83431 0.76885 0.81585 0.05132 0.12281 0.07762 1.17470 0.81407 0.81493 0.21828 0.80169 0.76018 0.85939 0.08239 0.11640 0.05543 1.17417 0.81434 0.72771 0.71271 0.89130 0.91876 0.93554 0.17030 0.19833 0.20657 1.17417 0.81434 0.72780 0.71253 0.90008 0.92234 0.92247 0.18089 0.19951 0.19240 0.50440 0.24602 0.51469 0.24747 0.51301 0.22773 0.51607 0.26212 0.50781 0.24921 0.51252 0.25623 0.50601 0.24679 0.50582 0.25478 0.50461 0.24582 0.50199 0.24665 0.50480 0.24980 0.50236 0.24914 0.50432 0.24636 0.50497 0.24983 Mulliken charges: 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 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.260632 -0.248048 -0.251417 -0.255610 0.477397 -0.470246 -0.313830 -0.397360 -0.810847 0.305631 0.302539 -0.749717 -0.746523 0.249579 0.237845 0.259259 0.221803 0.242979 0.231249 0.247200 0.239405 0.249570 0.251364 0.245398 0.248503 0.249317 0.245192 0.00000 9.54184174e-02 -5.01847093e-01 -1.62179385e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2425 -1.2756 -0.4122 1.3623 -71.1378 -73.3577 -85.0912 -5.0756 14.9158 0.6565 5.3911 3.1712 -8.5623 -5.0756 14.9158 0.6565 3.6872 1.0477 -22.0591 -5.5861 -16.6410 -5.3542 8.6106 -2.4081 -4.9149 18.9837 -4422.3123 -364.0507 -402.7056 -0.4863 347.3615 161.1602 -12.9238 54.4617 -18.1309 -858.3778 -1009.6594 -125.1534 -15.5230 15.9484 63.5208 0 -651.4398711 4.968E-9 1.277E-5 4.0081627,2.3577144,-6.3658771,-3.7735631,11.089511,0.4880622 C01 [X(C9H14O4)] 0.0954184 -0.5018471 -0.1621794 @ 0.000024374 -0.000002610 -0.000008076 0.000020034 -0.000010469 0.000031723 0.000001056 0.000016208 -0.000026824 0.000001468 0.000002503 0.000022002 0.000022733 -0.000001513 -0.000018606 -0.000025785 0.000000368 0.000002477 0.000000528 0.000008894 0.000014964 -0.000034016 0.000015288 -0.000030456 -0.000006352 -0.000000826 0.000003133 -0.000023904 -0.000016428 0.000049627 0.000000141 -0.000011537 -0.000036371 0.000000612 0.000001423 -0.000004183 0.000002933 0.000010010 0.000005988 0.000009627 -0.000000282 -0.000000586 0.000005629 -0.000004324 0.000004597 -0.000001027 -0.000006138 -0.000001074 0.000002139 -0.000002959 -0.000002245 -0.000003076 -0.000001922 -0.000002712 -0.000000810 0.000005277 -0.000000931 0.000002170 0.000002895 -0.000000732 0.000002316 0.000005007 -0.000005487 -0.000000713 -0.000003507 0.000000204 -0.000000151 -0.000003143 0.000002959 -0.000002615 0.000000617 0.000000097 0.000001108 -0.000001342 -0.000003442 0.000000968 0.000001021 0.000000780 0.000000614 -0.000002510 0.000003174 172.09389999999996 AuxInfo=1/0/N:9,13,12,7,8,6,5,11,10,4,3,2,1/CRV:4.3,7.3,8.3,9.3,10.1,11.1/rA:27OOO1O1C3CC3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s5;s1s3;s2s4;s10;s11;s6;s6;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000100937 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:9,13,12,7,8,6,5,11,10,4,3,2,1/CRV:4.3,7.3,8.3,9.3,10.1,11.1/rA:27OOO1O1C3CC3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s5;s1s3;s2s4;s10;s11;s6;s6;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-873.inp" -scrdir="/scratch/" chk=000100937-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 000100937 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000129 0.000045 0.129753 0.033366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.000768e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 767.5293909068 158 368 158 50 50 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 27 27 27 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 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:9,13,12,7,8,6,5,11,10,4,3,2,1/CRV:4.3,7.3,8.3,9.3,10.1,11.1/rA:27OOO1O1C3CC3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s5;s1s3;s2s4;s10;s11;s6;s6;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.922920 0.000000 2.340726 6.992777 0.000000 6.579593 2.333439 8.086652 0.000000 2.480087 3.486444 3.715627 4.567647 0.000000 1.502527 4.731212 2.798206 5.403662 1.515559 0.000000 3.533981 2.493981 5.027992 3.242468 1.365213 2.481484 0.000000 4.863777 1.512607 6.251459 2.761295 2.560688 3.920230 1.503612 0.000000 3.017607 3.997595 3.566815 5.614858 1.515253 2.559268 2.566445 3.144965 0.000000 1.402797 6.915264 1.251844 7.808147 3.445898 2.480316 4.688569 5.951251 3.490722 0.000000 6.655485 1.399032 7.870372 1.252746 4.380615 5.386160 3.190036 2.467528 5.186947 7.753805 0.000000 2.391570 8.141100 2.469240 8.940717 4.665877 3.796161 5.827257 7.023415 4.613527 1.513290 8.985886 0.000000 7.869264 2.393786 8.810224 2.472009 5.552824 6.505572 4.513821 3.797293 6.211902 8.860776 1.514124 10.180396 0.000000 2.116686 5.115573 2.295083 5.964721 2.176355 1.106971 3.211225 4.564976 2.845372 2.495690 5.788636 3.978357 6.713146 0.000000 2.078459 4.855452 3.632314 5.032183 2.181137 1.101377 2.593964 4.095703 3.512054 3.208474 5.232561 4.360866 6.387588 1.815292 0.000000 3.754147 2.936925 5.426725 2.844008 2.127609 2.655711 1.098407 2.200697 3.543220 5.021059 3.147597 6.127738 4.501128 3.422207 2.290459 0.000000 5.025147 2.060617 6.219826 3.762120 2.762476 4.262527 2.188859 1.099255 2.776672 5.957317 3.289082 6.963974 4.424195 4.848263 4.678262 3.121752 0.000000 5.389315 2.123014 7.044581 2.460475 3.350335 4.578430 2.154989 1.104772 4.044812 6.593157 2.581752 7.534386 4.018675 5.361744 4.569466 2.465820 1.810225 0.000000 4.072791 3.480190 4.610109 5.389940 2.193202 3.512695 2.754190 2.763662 1.101048 4.579012 4.806246 5.640635 5.744299 3.796290 4.356147 3.841044 2.090787 3.699195 0.000000 3.228509 4.583187 3.005109 6.285799 2.163388 2.735198 3.334381 4.004765 1.105960 3.314082 5.751070 4.563982 6.599051 2.573430 3.783014 4.212742 3.675613 4.989456 1.788592 0.000000 2.798699 4.873253 3.475669 6.355050 2.166536 2.917170 3.226093 3.797563 1.106877 3.148527 6.050193 3.970178 7.171329 3.343934 3.877403 4.136958 3.332504 4.517734 1.786862 1.773949 0.000000 2.514252 7.989930 3.282118 8.742088 4.615906 3.995865 5.660628 6.738038 4.545677 2.165780 8.850422 1.101254 10.132687 4.436342 4.524351 5.993490 6.629405 7.131176 5.485299 4.737961 3.734416 0.000000 2.831787 8.751183 3.036018 9.317887 5.285953 4.194082 6.352429 7.648989 5.474831 2.148979 9.470365 1.105361 10.676477 4.364592 4.519765 6.476620 7.717036 8.095444 6.534015 5.428826 4.920866 1.781469 0.000000 3.310833 8.818512 2.653879 9.804819 5.377390 4.601432 6.623607 7.748521 5.060171 2.150496 9.752220 1.100087 10.886816 4.607505 5.282810 7.024753 7.574918 8.331227 6.037629 4.847436 4.372195 1.810907 1.789668 0.000000 8.626886 2.811178 9.590201 3.058604 6.233387 7.327072 5.177135 4.188313 6.734129 9.618233 2.151882 10.898242 1.105250 7.580121 7.276247 5.278534 4.640110 4.293928 6.114776 7.177279 7.646879 10.780723 11.455198 11.578864 0.000000 7.731033 2.535442 8.386038 3.273457 5.408277 6.320274 4.588254 4.016708 5.924824 8.585519 2.165211 9.973579 1.101556 6.356269 6.322909 4.707724 4.512278 4.505110 5.462925 6.140531 6.958063 10.021512 10.503682 10.602026 1.781387 0.000000 8.388759 3.317588 9.380526 2.649751 6.211865 6.992700 5.130955 4.595951 7.033855 9.419733 2.150498 10.744812 1.099937 7.187196 6.719978 4.896695 5.350797 4.697663 6.671129 7.399250 7.992498 10.729796 11.149491 11.500917 1.791307 1.809518 0.000000 C9H14O4 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 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:9,13,12,7,8,6,5,11,10,4,3,2,1/CRV:4.3,7.3,8.3,9.3,10.1,11.1/rA:27OOO1O1C3CC3CCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s5;s1s3;s2s4;s10;s11;s6;s6;s7;s8;s8;s9;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3005127 0.2445243 0.2410886 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= 5671 NPrTT= 28756 LenC2= 5005 LenP2D= 16593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.76D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 153 153 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.102137941541 -650.978814840004 0.123323101537 -651.269758022474 -0.290943182470 -651.298795255544 -0.029037233071 -651.430530958292 -0.131735702748 -651.439293099005 -0.008762140713 -651.439719173939 -0.000426074934 -651.439764554625 -0.000045380686 -651.439774233187 -0.000009678562 -651.439844636822 -0.000070403636 -651.439843111993 0.000001524829 -651.439844944044 -0.000001832051 -651.439844936235 0.000000007808 -651.439844961737 -0.000000025501 -651.439844963401 -0.000000001665 -651.439844963461 -0.000000000060 -651.439844963479 -0.000000000018 -651.439844963479 0.000000000000 -651.439844963 18 6.484059097657e+02 -3.058911910163e+03 9.915367645265e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913415. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.43D-15 1.19D-09 XBig12= 2.05D+02 7.26D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.43D-15 1.19D-09 XBig12= 9.46D+01 2.34D+00. 81 vectors produced by pass 2 Test12= 6.43D-15 1.19D-09 XBig12= 2.17D-01 5.21D-02. 81 vectors produced by pass 3 Test12= 6.43D-15 1.19D-09 XBig12= 8.05D-05 1.00D-03. 44 vectors produced by pass 4 Test12= 6.43D-15 1.19D-09 XBig12= 3.49D-09 5.40D-06. 3 vectors produced by pass 5 Test12= 6.43D-15 1.19D-09 XBig12= 1.64D-13 3.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 371 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.425 10.236 96.364 -2.091 3.230 86.058 232.496 33.863 189.819 9.047 24.055 147.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT927.200S 2017-07-25T02:33:52.000+02:00 -18.80824 -18.80455 -18.76526 -18.76028 -10.03509 -10.03040 -9.95938 -9.95894 -9.93064 -9.91225 -9.91109 -9.90886 -9.89840 -1.00815 -1.00414 -0.93289 -0.92705 -0.75649 -0.70772 -0.69173 -0.66172 -0.63942 -0.59875 -0.52570 -0.50268 -0.47829 -0.45558 -0.44973 -0.43373 -0.42917 -0.41539 -0.41289 -0.40204 -0.39519 -0.37625 -0.36810 -0.36498 -0.35865 -0.35425 -0.34419 -0.33618 -0.32868 -0.32040 -0.30701 -0.30429 -0.26381 -0.25490 -0.23844 -0.22961 -0.22352 -0.05483 -0.04635 -0.04341 0.05444 0.06667 0.08355 0.09122 0.10067 0.10605 0.11681 0.12367 0.12731 0.13575 0.13665 0.14624 0.15588 0.15868 0.16455 0.16778 0.17176 0.17802 0.18219 0.18993 0.20343 0.20704 0.23115 0.23297 0.24670 0.25827 0.26062 0.26160 0.26395 0.27432 0.28274 0.29217 0.30078 0.31463 0.33066 0.34964 0.35355 0.36908 0.37844 0.38041 0.38718 0.40272 0.42176 0.43848 0.45158 0.47079 0.48216 0.51473 0.52543 0.52835 0.56326 0.59047 0.59547 0.63195 0.64091 0.67403 0.68680 0.69542 0.71393 0.73939 0.79903 0.81613 0.83206 0.83338 0.84316 0.85562 0.87885 0.88202 0.91116 0.92865 0.97660 1.00827 1.02558 1.05343 1.06286 1.07794 1.08188 1.08970 1.09516 1.11313 1.15038 1.17365 1.21009 1.21497 1.26727 1.28728 1.31668 1.35888 1.62741 1.63513 1.69787 1.71741 22.34988 22.35889 22.37371 22.54924 22.58603 22.60174 22.60513 22.63443 22.73068 41.49456 41.49955 41.52042 41.52249 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 21 22 23 24 25 26 27 O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.260617 -0.248094 -0.251427 -0.255636 0.477554 -0.470211 -0.313981 -0.397133 -0.810969 0.305591 0.302547 -0.749690 -0.746481 0.249551 0.237816 0.259304 0.221740 0.242934 0.231264 0.247204 0.239437 0.249565 0.251364 0.245390 0.248487 0.249305 0.245185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.260617 -0.248094 -0.251427 -0.255636 0.477554 0.017157 -0.054677 0.067541 -0.093065 0.305591 0.302547 -0.003370 -0.003504 0.00000 1.31709786e-01 3.43440050e-01 -3.90004484e-01 1.66425126e+02 1.02357604e+01 9.63636892e+01 -2.09095774e+00 3.23011965e+00 8.60578349e+01 -34.6438 -9.9262 -5.7432 -1.5848 -0.0008 -0.0006 0.0008 17.8004 34.4723 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.5358 17.6801 34.4079 37.4728 38.4541 45.4486 65.8140 89.7378 121.4215 178.8139 198.7654 227.9426 247.8259 315.0665 341.5562 388.1341 421.5759 483.4267 501.7329 544.5737 574.4470 584.7965 615.5245 627.8888 766.6627 777.6428 785.7654 883.5409 910.2287 934.0290 972.4026 980.3152 994.2981 997.9823 1031.8595 1042.2902 1043.7268 1050.6084 1127.0117 1193.2220 1201.7335 1216.3629 1238.7031 1258.8236 1335.4145 1347.3770 1376.8410 1382.1219 1384.8969 1399.7693 1449.3495 1452.7748 1453.2507 1453.8183 1455.3391 1455.9975 1467.5591 1477.2729 1646.6013 1649.9446 1682.9720 2981.3347 3004.4162 3007.0414 3007.4716 3030.9445 3055.3426 3097.1747 3099.6227 3100.3354 3105.7181 3110.8888 3129.3680 3141.9381 3142.0227 1.0226 4.2883 3.9085 1.4406 4.4860 2.9540 3.4368 3.3235 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