Gaussian 09 GINC-KIMIK2029 CBGUSER 000246864 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 353.0258699999999 0 1 AuxInfo=1/0/N:18,12,13,11,16,17,8,10,9,15,14,1,7,6,5,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:28IOOO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s7;s2;s9;s8s9;s8;s10s12;s3s4s10;s5s7;s1s15;s2s6;s17;s11;s12;s13;s7;s16;s16;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1057.inp" -scrdir="/scratch/" chk=000246864.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000246864 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 28 127 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 5 0 0 0 0 0 2 0 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 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 R27 R28 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 15 16 16 17 18 18 18 16 9 17 14 28 14 15 17 8 15 22 11 12 10 11 13 14 19 13 20 21 16 23 24 18 25 26 27 2.131 1.3818 1.4251 1.3809 0.9958 1.216 1.2102 1.1966 1.4213 1.4212 1.0273 1.4098 1.4118 1.4123 1.3954 1.4124 1.4614 1.0877 1.3868 1.0969 1.0973 1.5058 1.1034 1.1119 1.4785 1.1117 1.0997 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 8 8 15 7 7 11 2 2 10 9 9 13 8 8 9 8 8 13 10 10 12 3 3 4 5 5 7 1 1 1 15 15 23 2 2 6 17 17 17 25 25 26 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 17 28 15 22 22 11 12 12 10 11 11 13 14 14 9 19 19 13 20 20 12 21 21 4 10 10 7 16 16 15 23 24 23 24 24 6 18 18 25 26 27 26 27 27 121.5248 111.8329 125.9901 115.8238 117.9779 116.9595 122.766 120.2661 121.1253 116.1839 122.4448 117.445 121.7052 120.841 118.5284 122.4789 118.9927 119.8653 120.2112 119.923 121.4483 118.5777 119.9736 118.1209 111.6621 130.2157 122.7623 122.959 114.2136 112.4359 108.1633 106.6847 113.5171 109.2155 106.4369 119.8741 107.0624 132.9731 108.7261 111.7188 112.8511 107.9672 106.3305 108.9949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 28 28 15 15 22 22 8 8 22 22 7 7 12 12 7 7 11 11 2 2 11 11 2 2 10 10 9 9 14 14 9 9 13 13 8 8 20 20 5 5 5 7 7 7 2 2 2 6 6 6 2 2 2 2 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 9 9 17 17 14 14 8 8 8 8 15 15 15 15 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 10 11 6 18 4 10 11 12 11 12 5 16 5 16 9 19 9 19 13 20 13 20 13 14 13 14 8 19 8 19 12 21 12 21 3 4 3 4 10 21 10 21 1 23 24 1 23 24 25 26 27 25 26 27 -65.837 119.7266 -24.7046 158.3187 0.7664 -179.616 177.475 -3.5839 2.8537 -178.2052 -0.1194 177.0234 174.398 -8.4592 178.9485 -1.0063 -0.0206 -179.9753 -179.0274 1.2178 -0.1201 -179.875 -174.6627 4.2684 -0.5801 178.351 174.7379 -5.3057 0.3817 -179.6619 0.4286 -179.8139 -178.5122 1.2453 -176.5151 3.0432 2.3801 -178.0616 -0.0921 -179.8462 179.6635 -0.0907 -106.2191 130.5863 12.0008 76.6445 -46.5502 -165.1357 -90.6576 150.2884 27.0548 92.926 -26.128 -149.3615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 168 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 28 28 28 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= 8128 NPrTT= 41721 LenC2= 7205 LenP2D= 23654. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 3.56D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00097 0.01251 0.01269 0.01413 0.01632 0.01755 0.01796 0.01898 0.01943 0.01949 0.02015 0.02053 0.02075 0.02086 0.02113 0.02155 0.03355 0.03915 0.05104 0.05324 0.06353 0.06496 0.07391 0.07911 0.12062 0.15037 0.15661 0.15753 0.16002 0.16004 0.16020 0.16043 0.16192 0.16268 0.16828 0.21552 0.21977 0.22761 0.23345 0.23487 0.24262 0.24766 0.24861 0.24977 0.25078 0.25864 0.26243 0.29590 0.32366 0.32499 0.32648 0.33447 0.33550 0.33695 0.34013 0.34321 0.34364 0.34949 0.35237 0.37233 0.38763 0.40625 0.41110 0.41841 0.42556 0.43529 0.44195 0.45001 0.46710 0.47933 0.48342 0.49929 0.50559 0.55272 0.85980 0.96820 1.05021 RFO step: Lambda=-4.38822919D-08. 1 2 0.00052530 0.00000025 0.00000024 0.00000004 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 R27 R28 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 4.21208 2.67498 2.72322 2.65731 1.87910 2.37539 2.39594 2.34163 2.68315 2.60920 1.94165 2.67951 2.68699 2.69587 2.65012 2.68636 2.80045 2.07004 2.65237 2.06083 2.06494 2.89782 2.07980 2.07916 2.84127 2.08763 2.07797 2.08201 2.08074 1.88950 2.23861 2.02967 2.01490 2.04117 2.15162 2.09038 2.13884 2.03018 2.11213 2.04984 2.13082 2.10196 2.10102 2.11853 2.06363 2.07589 2.09268 2.11460 2.13702 2.05765 2.08849 2.10460 1.95468 2.22382 2.19223 2.02378 2.06716 2.07526 1.83175 1.83341 1.90354 1.90284 1.91166 2.13481 1.90276 2.24548 1.87718 1.92170 1.93849 1.90927 1.88346 1.93232 -1.15949 2.05000 -0.25156 2.90642 0.01793 -3.13696 3.13642 -0.00983 -0.00570 3.13124 -0.00297 3.13469 3.13915 -0.00638 -3.14058 0.00498 0.00550 -3.13213 3.13711 0.00011 -0.00927 3.13692 -3.08384 0.02157 -0.01326 3.09215 3.08086 -0.06457 0.00605 -3.13938 0.00944 -3.13899 -3.09660 0.03816 -3.12224 0.00494 -0.01789 3.10929 0.00168 -3.13297 3.13861 0.00397 -3.11915 1.06661 -1.02007 0.02600 -2.07142 2.12508 -1.35987 2.84425 0.69749 1.79946 -0.27961 -2.42637 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 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 0.00000 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 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 -0.00004 -0.00006 -0.00002 0.00002 0.00000 0.00004 0.00002 -0.00001 -0.00005 0.00003 -0.00004 0.00000 0.00001 -0.00002 -0.00004 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00015 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00003 -0.00004 -0.00006 0.00009 -0.00004 -0.00004 0.00003 -0.00006 0.00004 0.00003 0.00002 -0.00005 0.00006 -0.00001 -0.00005 0.00001 -0.00003 0.00003 -0.00002 -0.00002 0.00004 -0.00003 0.00001 0.00001 -0.00008 0.00003 0.00005 0.00004 -0.00004 -0.00001 -0.00001 0.00019 0.00027 -0.00014 -0.00020 -0.00010 -0.00004 0.00009 -0.00005 -0.00009 -0.00002 0.00003 -0.00003 0.00003 0.00008 0.00008 0.00013 0.00004 0.00011 0.00003 -0.00004 0.00039 0.00046 0.00018 0.00024 -0.00011 -0.00050 0.00010 -0.00028 0.00003 0.00005 -0.00003 -0.00001 0.00001 -0.00004 0.00007 0.00002 0.00009 0.00008 0.00005 0.00003 -0.00007 -0.00009 -0.00003 -0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00014 0.00007 0.00013 0.00006 -0.00006 -0.00003 -0.00001 0.00002 0.00109 0.00096 0.00128 0.00144 0.00131 0.00163 -0.00099 -0.00089 -0.00099 -0.00091 -0.00081 -0.00091 0.00001 0.00001 -0.00007 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00008 -0.00001 -0.00003 0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00005 0.00008 0.00000 -0.00003 0.00004 -0.00007 0.00005 0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00001 0.00005 -0.00001 -0.00007 0.00008 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00008 0.00012 -0.00009 0.00009 0.00001 0.00000 -0.00009 0.00010 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00005 -0.00002 -0.00001 -0.00002 -0.00021 -0.00011 -0.00001 0.00005 0.00000 -0.00002 0.00004 -0.00019 0.00001 -0.00022 -0.00012 0.00027 -0.00010 0.00030 -0.00016 -0.00015 0.00005 0.00006 0.00012 0.00011 -0.00012 -0.00012 0.00009 0.00022 -0.00001 0.00012 -0.00009 -0.00010 0.00001 0.00000 -0.00005 0.00009 -0.00018 -0.00004 0.00007 0.00004 0.00020 0.00018 0.00012 -0.00002 0.00012 -0.00002 -0.00048 -0.00054 -0.00061 -0.00083 -0.00089 -0.00097 -0.00024 -0.00022 -0.00022 -0.00018 -0.00016 -0.00016 -0.00038 -0.00003 -0.00013 -0.00004 0.00002 0.00002 0.00006 -0.00001 0.00003 -0.00005 0.00004 -0.00005 0.00000 -0.00002 -0.00003 -0.00003 -0.00015 -0.00002 -0.00003 0.00001 0.00001 0.00018 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00004 -0.00009 0.00006 -0.00010 0.00004 0.00002 -0.00010 0.00007 -0.00004 0.00006 -0.00003 0.00007 0.00000 -0.00006 -0.00004 -0.00004 0.00008 -0.00003 -0.00009 0.00012 -0.00004 0.00000 0.00005 -0.00012 0.00005 0.00007 0.00001 -0.00012 0.00011 -0.00010 0.00028 0.00028 -0.00014 -0.00029 0.00000 -0.00005 0.00012 -0.00007 -0.00007 -0.00003 0.00008 -0.00006 0.00001 0.00006 -0.00012 0.00002 0.00002 0.00015 0.00003 -0.00006 0.00043 0.00027 0.00019 0.00002 -0.00024 -0.00023 0.00001 0.00002 -0.00014 -0.00011 0.00002 0.00005 0.00013 0.00007 -0.00004 -0.00009 0.00018 0.00030 0.00003 0.00015 -0.00016 -0.00019 -0.00002 -0.00005 -0.00005 0.00006 -0.00017 -0.00006 0.00021 0.00011 0.00033 0.00023 0.00006 -0.00006 0.00011 -0.00001 0.00061 0.00042 0.00067 0.00060 0.00041 0.00066 -0.00123 -0.00111 -0.00121 -0.00109 -0.00097 -0.00107 4.21170 2.67496 2.72309 2.65727 1.87912 2.37540 2.39600 2.34162 2.68317 2.60915 1.94169 2.67947 2.68699 2.69585 2.65009 2.68633 2.80030 2.07002 2.65234 2.06085 2.06495 2.89801 2.07978 2.07919 2.84128 2.08766 2.07797 2.08198 2.08070 1.88940 2.23867 2.02957 2.01494 2.04120 2.15153 2.09045 2.13880 2.03025 2.11210 2.04991 2.13081 2.10189 2.10098 2.11849 2.06371 2.07586 2.09259 2.11473 2.13698 2.05765 2.08853 2.10449 1.95472 2.22389 2.19224 2.02367 2.06727 2.07516 1.83202 1.83369 1.90341 1.90255 1.91167 2.13476 1.90288 2.24541 1.87711 1.92167 1.93857 1.90921 1.88348 1.93238 -1.15961 2.05002 -0.25154 2.90657 0.01796 -3.13702 3.13685 -0.00956 -0.00551 3.13126 -0.00321 3.13446 3.13915 -0.00636 -3.14071 0.00487 0.00552 -3.13208 3.13723 0.00019 -0.00931 3.13683 -3.08366 0.02187 -0.01322 3.09230 3.08070 -0.06475 0.00603 -3.13943 0.00938 -3.13893 -3.09677 0.03810 -3.12203 0.00505 -0.01755 3.10953 0.00174 -3.13302 3.13872 0.00396 -3.11854 1.06704 -1.01940 0.02660 -2.07101 2.12575 -1.36110 2.84315 0.69628 1.79836 -0.28057 -2.42744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000014 0.002318 0.000525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.947455e-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 R27 R28 1 2 2 3 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 15 16 16 17 18 18 18 16 9 17 14 28 14 15 17 8 15 22 11 12 10 11 13 14 19 13 20 21 16 23 24 18 25 26 27 2.2289 1.4155 1.4411 1.4062 0.9944 1.257 1.2679 1.2391 1.4199 1.3807 1.0275 1.4179 1.4219 1.4266 1.4024 1.4216 1.4819 1.0954 1.4036 1.0905 1.0927 1.5335 1.1006 1.1002 1.5035 1.1047 1.0996 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 14 8 8 15 7 7 11 2 2 10 9 9 13 8 8 9 8 8 13 10 10 12 3 3 4 5 5 7 1 1 1 15 15 23 2 2 6 17 17 17 25 25 26 2 3 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 17 28 15 22 22 11 12 12 10 11 11 13 14 14 9 19 19 13 20 20 12 21 21 4 10 10 7 16 16 15 23 24 23 24 24 6 18 18 25 26 27 26 27 27 119.2174 108.2603 128.2629 116.2916 115.4455 116.9504 123.2789 119.7701 122.5467 116.3209 121.0159 117.4473 122.0868 120.4332 120.3793 121.383 118.2373 118.9398 119.9017 121.1579 122.4424 117.8949 119.6615 120.5848 111.9947 127.4154 125.6057 115.9543 118.4396 118.9035 104.9513 105.0469 109.065 109.0246 109.5302 122.3157 109.0202 128.6563 107.5543 110.1053 111.0674 109.3931 107.9146 110.7141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 9 9 28 28 15 15 22 22 8 8 22 22 7 7 12 12 7 7 11 11 2 2 11 11 2 2 10 10 9 9 14 14 9 9 13 13 8 8 20 20 5 5 5 7 7 7 2 2 2 6 6 2 2 2 2 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 9 9 17 17 14 14 8 8 8 8 15 15 15 15 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 10 11 6 18 4 10 11 12 11 12 5 16 5 16 9 19 9 19 13 20 13 20 13 14 13 14 8 19 8 19 12 21 12 21 3 4 3 4 10 21 10 21 1 23 24 1 23 24 25 26 27 25 26 -66.4339 117.4563 -14.4135 166.5254 1.0276 -179.7344 179.7038 -0.563 -0.3266 179.4066 -0.1702 179.6043 179.8599 -0.3656 -179.9417 0.2851 0.3152 -179.458 179.7429 0.0065 -0.5311 179.7325 -176.6908 1.2361 -0.7596 177.1672 176.5203 -3.6995 0.3464 -179.8733 0.5406 -179.8508 -177.4222 2.1863 -178.8909 0.2832 -1.0248 178.1493 0.096 -179.5058 179.8291 0.2272 -178.7141 61.1125 -58.4455 1.4898 -118.6836 121.7583 -77.9149 162.9636 39.9632 103.1012 -16.0203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.0258699999999 AuxInfo=1/0/N:18,12,13,11,16,17,8,10,9,15,14,1,7,6,5,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:28IOOO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s7;s2;s9;s8s9;s8;s10s12;s3s4s10;s5s7;s1s15;s2s6;s17;s11;s12;s13;s7;s16;s16;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.786553 0.000000 9.571756 4.255966 0.000000 9.799772 2.801237 2.228969 0.000000 3.859220 6.546463 6.769252 7.656017 0.000000 9.174630 2.271919 4.566060 3.049949 7.472631 0.000000 3.578010 4.769467 6.357612 6.553168 2.312136 5.836474 0.000000 4.858783 3.647540 4.962758 5.159590 2.914370 4.750806 1.421310 0.000000 6.935564 1.381834 3.678475 3.001710 5.253513 2.787658 3.689848 2.411126 0.000000 7.565560 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80483 -18.80449 -18.77412 -18.76956 -18.76585 -14.06580 -10.04099 -10.04030 -10.03842 -9.98873 -9.98085 -9.96960 -9.93405 -9.92633 -9.92454 -9.91315 -9.90179 -1.04040 -1.03270 -1.01499 -0.96530 -0.94524 -0.88964 -0.80361 -0.74761 -0.71884 -0.71454 -0.68049 -0.64390 -0.61805 -0.59254 -0.57641 -0.56822 -0.51817 -0.49497 -0.48979 -0.46042 -0.44745 -0.44336 -0.43310 -0.42792 -0.41891 -0.41247 -0.41176 -0.40798 -0.39475 -0.39011 -0.37269 -0.36927 -0.35870 -0.35733 -0.34794 -0.33603 -0.33349 -0.32573 -0.29616 -0.28193 -0.27331 -0.25969 -0.25049 -0.24911 -0.23910 -0.23357 -0.22884 -0.22018 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5PY 5PZ 6PX 6PY 6PZ 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 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S 1.03590 0.95780 1.03567 1.02648 0.77286 0.80919 0.77448 0.38370 0.02831 0.03024 0.02039 1.13227 0.85938 0.94048 0.89300 1.08747 1.17616 1.20340 0.23651 0.37774 0.39790 1.13229 0.85947 0.94697 0.88197 1.13084 1.06820 1.27074 0.35403 0.28577 0.51904 1.13242 0.85924 0.96755 0.84827 1.12497 1.25776 1.03613 0.24967 0.39567 0.37417 1.13244 0.85923 0.97332 0.84170 1.32804 1.07470 1.01164 0.42385 0.18515 0.35796 1.13245 0.85919 0.97695 0.82983 1.25471 1.06308 1.09490 0.40046 0.35329 0.19795 1.15917 0.83110 0.82323 0.76071 0.96388 0.98651 1.15872 0.11025 0.19008 0.47793 1.17441 0.81403 0.77114 0.29192 0.82795 0.94975 0.79221 -0.11047 -0.25358 0.18325 1.17440 0.81381 0.77513 0.30805 0.87041 0.87179 0.80687 -0.05403 -0.06765 0.15995 1.17421 0.81391 0.74897 0.42541 0.89911 0.91220 0.85017 -0.04169 -0.13568 0.23619 1.17425 0.81404 0.74422 0.56972 0.91074 0.93397 0.82077 0.20072 0.20702 0.25716 1.17429 0.81404 0.74723 0.56474 0.95786 0.91016 0.78256 0.08893 0.08313 0.23241 1.17439 0.81391 0.75418 0.59210 0.92378 0.95888 0.72912 -0.02003 0.16563 0.21481 1.17452 0.81381 0.80564 0.18090 0.93898 0.80180 0.74915 0.14531 0.08599 0.16219 1.17450 0.81415 0.79287 0.20625 0.87875 0.87476 0.75437 0.01572 0.01373 0.15784 1.17432 0.81415 0.71149 0.92492 0.90838 0.93302 0.81483 0.21303 0.29669 0.17959 1.17467 0.81385 0.81857 0.20491 0.82681 0.75075 0.86116 0.09488 0.12610 0.06512 1.17413 0.81434 0.72737 0.71069 0.90133 0.93640 0.92518 0.17705 0.21191 0.19564 0.51294 0.22794 0.50186 0.18669 0.50830 0.20906 0.49257 0.18249 0.50490 0.18840 0.49785 0.16749 0.49419 0.21665 0.50623 0.25800 0.50424 0.24067 0.46907 0.14414 -1.0081 -2.0116 0.6856 2.3522 -110.9628 -108.5698 -123.1368 13.4137 10.7457 -2.3842 3.2603 5.6534 -8.9137 13.4137 10.7457 -2.3842 289.8334 97.8990 -25.6373 131.3233 9.7897 -25.1028 59.1317 34.7436 -9.3079 -13.4009 -8921.2039 -1492.4675 -524.6163 -186.7641 637.2789 -259.1229 110.9996 414.7638 87.0981 -1630.5208 -1563.4226 -358.2192 12.7968 151.7823 -48.4799 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 0 353.0258699999999 AuxInfo=1/0/N:18,12,13,11,16,17,8,10,9,15,14,1,7,6,5,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:28IOOO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s7;s2;s9;s8s9;s8;s10s12;s3s4s10;s5s7;s1s15;s2s6;s17;s11;s12;s13;s7;s16;s16;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.238328 0.000000 9.707400 4.363434 0.000000 9.565081 2.822367 2.314334 0.000000 4.424535 6.701894 6.944786 7.830471 0.000000 8.320541 2.349749 4.508625 3.071537 7.547832 0.000000 3.350681 4.809488 6.414754 6.592321 2.356342 5.881437 0.000000 4.693819 3.708254 5.019600 5.206048 2.999352 4.781780 1.419862 0.000000 6.557691 1.415541 3.736984 3.010843 5.389252 2.815285 3.715460 2.447136 0.000000 7.447764 2.492337 2.394660 2.457601 5.374955 3.268694 4.272710 2.854565 1.426592 0.000000 5.157556 2.393917 4.853019 4.408727 4.392843 3.734878 2.418981 1.417938 1.402383 2.462437 0.000000 5.843868 4.245749 4.131131 4.923719 2.923243 5.066676 2.500678 1.421895 2.833268 2.476204 2.456514 0.000000 7.100483 3.755756 2.729858 3.706863 4.279842 4.413457 3.758878 2.433772 2.434240 1.421560 2.805132 1.403576 0.000000 8.906038 2.976113 1.406187 1.257000 6.745652 3.342619 5.753737 4.335560 2.545062 1.481933 3.828555 3.823125 2.520147 0.000000 3.259408 6.135494 7.183313 7.691572 1.267879 7.099254 1.380731 2.520023 4.955238 5.275867 3.745057 3.056933 4.454669 6.733832 0.000000 2.228938 7.263281 8.697160 9.078661 2.379250 8.245857 2.504909 3.874192 6.219362 6.709306 4.895417 4.580734 5.971285 8.183191 1.533461 0.000000 8.192945 1.441067 4.587494 2.745874 7.678844 1.239136 5.838467 4.735204 2.464117 3.185937 3.483046 5.156711 4.508603 3.239432 7.144882 8.265196 0.000000 9.197508 2.397822 5.520816 3.321002 9.029520 2.474594 7.087962 6.041758 3.719874 4.431954 4.706115 6.517720 5.822995 4.197866 8.433589 9.484490 1.503536 0.000000 4.672488 2.567330 5.828506 5.070801 4.918949 3.982673 2.652567 2.197315 2.149473 3.440769 1.095416 3.459176 3.900248 4.692792 4.030907 4.895131 3.604981 4.641952 0.000000 5.911174 5.335878 4.752833 5.865330 2.215401 6.064825 2.755265 2.181081 3.923798 3.464762 3.444185 1.090547 2.177900 4.697166 2.780540 4.288568 6.226620 7.601941 4.363788 0.000000 8.004927 4.642822 2.317714 3.958770 4.723849 5.081140 4.656549 3.426719 3.419163 2.160638 3.897775 2.163806 1.092719 2.701848 5.145775 6.679190 5.261995 6.528031 4.992775 2.508639 0.000000 2.664768 4.791562 7.063895 6.934132 3.223616 5.938767 1.027478 2.089044 3.940652 4.783523 2.540843 3.391401 4.522803 6.242375 2.044798 2.586903 5.808274 6.948141 2.323659 3.766274 5.498658 0.000000 2.728600 7.919038 9.186394 9.662820 2.688471 8.637407 3.205232 4.499115 6.846472 7.272683 5.555766 5.083247 6.467828 8.734761 2.159938 1.100584 8.798353 10.078917 5.583423 4.685886 7.108486 3.330950 0.000000 2.729838 7.927346 9.182133 9.661624 2.669887 9.091994 3.222745 4.516998 6.869033 7.288740 5.579182 5.096508 6.480792 8.738186 2.159164 1.100243 9.028915 10.207619 5.611553 4.693815 7.116836 3.356717 1.797622 0.000000 9.893889 2.772006 5.103230 2.794286 9.385299 3.053496 7.578476 6.423828 3.996311 4.429893 5.159952 6.719185 5.851369 3.876980 8.892551 10.033785 2.117306 1.104728 5.255205 7.789515 6.427347 7.539946 10.672129 10.690618 0.000000 9.831851 3.337747 6.188578 4.027474 9.780477 2.670911 7.836337 6.827957 4.576930 5.241986 5.512298 7.302927 6.604247 4.940368 9.172883 10.187288 2.146257 1.099616 5.400647 8.371353 7.272248 7.664828 10.706438 10.973891 1.798974 0.000000 8.822814 2.525709 6.229464 4.069126 9.095165 3.262456 7.011278 6.103988 3.938648 4.883995 4.703243 6.765430 6.234204 4.857042 8.385439 9.320411 2.159956 1.101753 4.426255 7.854412 7.036744 6.740673 9.981585 10.001107 1.784114 1.811089 0.000000 10.646929 4.881083 0.994376 2.361432 7.936387 4.864407 7.377559 5.972427 4.485373 3.246590 5.699944 5.123334 3.721019 1.960205 8.172924 9.683432 4.921434 5.649724 6.621900 5.740139 3.278500 7.992733 10.175395 10.166780 5.080509 6.241557 6.429820 0.000000 0.5614807 0.1028397 0.0888509 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8128 NPrTT= 41721 LenC2= 7186 LenP2D= 23501. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 3.85D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -866.047383484825 -865.815842177942 0.231541306884 -866.281342971458 -0.465500793516 -866.310386518601 -0.029043547143 -866.435759964011 -0.125373445410 -866.445357177368 -0.009597213357 -866.446858128776 -0.001500951408 -866.447086675446 -0.000228546670 -866.447103860736 -0.000017185290 -866.447107259832 -0.000003399096 -866.447107632458 -0.000000372626 -866.447107686828 -0.000000054370 -866.447107694808 -0.000000007980 -866.447107695796 -0.000000000987 -866.447107695924 -0.000000000128 -866.447107695887 0.000000000037 -866.447107696 16 8.555337760272e+02 -4.513625576085e+03 1.546462015120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338775. IVT= 142221 IEndB= 142221 NGot= 939524096 MDV= 733306425 LenX= 733306425 LenY= 733265583 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.96616072e-01 -7.91431504e-01 2.69743686e-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 28 53 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.007128189 -0.009457164 0.019058310 0.001957400 -0.007918744 0.020240452 -0.006846192 0.030010599 -0.002826187 0.050629048 -0.043910343 0.008377189 -0.006610256 0.074317395 -0.005855973 0.002964650 0.008253340 -0.069544550 -0.005673426 0.003369356 0.001566978 -0.013020038 -0.009743621 -0.000182889 -0.004389445 -0.002953076 0.000660788 -0.003902424 0.000944015 -0.002555399 -0.000814283 0.006575691 -0.001280248 -0.013373988 0.013375283 -0.003090270 0.007621247 0.008578154 -0.000725297 -0.029603817 0.030204889 -0.004848114 0.020679472 -0.069866359 0.002792033 -0.014500268 0.003992353 -0.024755181 -0.003077302 -0.008305224 0.054511663 0.022660956 -0.008384556 0.007271565 -0.000627970 -0.004320969 0.000563874 0.003788981 -0.004757897 0.001025656 -0.000392550 -0.003508679 0.000575899 -0.001425127 0.003376448 -0.001542292 0.003383693 -0.001792468 0.002987624 0.007043586 -0.001676183 0.005266761 -0.004119599 -0.001568955 -0.003254407 0.000656637 -0.000076468 -0.002495568 -0.003499135 0.001110635 -0.002097631 -0.002381661 -0.005867453 0.000155213 0.074317395 0.018853104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -866.468248187139 -866.468272443632 -0.000024256493 -866.468271838800 0.000000604832 -866.468272528985 -0.000000690186 -866.468272542395 -0.000000013409 -866.468272546332 -0.000000003938 -866.468272546705 -0.000000000373 -866.468272546677 0.000000000028 -866.468272546696 -0.000000000019 -866.468272547 9 8.546292965725e+02 -4.481753752430e+03 1.530946620598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338775. IVT= 142221 IEndB= 142221 NGot= 939524096 MDV= 733306425 LenX= 733306425 LenY= 733265583 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= 20301 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816864 -18.814870 -18.775538 -18.771743 -18.771717 -14.075894 -10.047311 -10.045434 -10.042909 -9.997009 -9.989001 -9.977343 -9.945840 -9.935682 -9.932930 -9.924591 -9.908603 -1.024149 -1.017392 -0.988744 -0.951599 -0.939446 -0.898921 -0.805532 -0.741012 -0.717899 -0.711670 -0.682597 -0.646471 -0.625213 -0.595342 -0.577826 -0.570209 -0.525544 -0.493606 -0.488164 -0.451361 -0.450961 -0.443395 -0.439235 -0.431495 -0.419096 -0.412458 -0.405116 -0.398812 -0.394749 -0.389745 -0.374646 -0.365926 -0.360617 -0.354722 -0.352987 -0.340491 -0.334682 -0.327280 -0.296552 -0.283665 -0.275662 -0.267072 -0.253296 -0.249265 -0.241120 -0.236642 -0.233566 -0.228448 -0.105729 -0.100729 -0.064696 -0.057395 -0.045911 0.001281 0.012097 0.029330 0.029492 0.035420 0.057136 0.063550 0.087463 0.097641 0.102781 0.115530 0.125082 0.134623 0.136870 0.141525 0.152977 0.153207 0.156636 0.164828 0.173261 0.180616 0.186116 0.201161 0.214865 0.227116 0.231895 0.244225 0.248223 0.254755 0.259762 0.266465 0.270917 0.275683 0.280006 0.287601 0.294553 0.307773 0.323981 0.328664 0.334832 0.343005 0.353845 0.360145 0.368300 0.376018 0.389484 0.391744 0.400308 0.406107 0.410506 0.413597 0.434634 0.445833 0.461422 0.476466 0.482169 0.499111 0.518433 0.531491 0.535033 0.558856 0.575871 0.600726 0.606341 0.611190 0.620736 0.636642 0.644554 0.650471 0.671100 0.686238 0.702015 0.727482 0.735416 0.742489 0.759138 0.782150 0.785240 0.802412 0.811730 0.821902 0.832428 0.853685 0.855934 0.877770 0.906373 0.927731 0.931882 0.937991 0.963382 0.977327 0.994962 1.004785 1.015851 1.046379 1.054885 1.076978 1.099823 1.104832 1.112993 1.142657 1.161012 1.186299 1.289062 1.302904 1.324615 1.388168 1.442227 1.585410 1.656332 1.664058 1.728520 1.787231 12.765405 22.255690 22.369067 22.377877 22.482631 22.540986 22.546905 22.563253 22.611346 22.649371 22.704190 22.759578 31.465601 41.453820 41.508680 41.522062 41.533246 41.567843 29.114905 29.116195 29.117250 29.116799 29.116478 22.044167 15.956748 15.958114 15.958322 15.955876 15.956817 15.956967 15.953128 15.952739 15.953994 15.953790 15.954665 2.467530 2.530971 2.457035 2.797709 2.858245 2.122177 1.622056 1.498700 1.651294 1.445583 1.603903 1.302885 1.278882 1.560541 1.802934 1.718170 1.592228 1.747990 1.482570 1.532778 1.276399 1.579627 1.550507 1.942901 1.819621 1.355490 1.707246 1.589319 1.901226 1.295609 1.813593 1.333986 1.781609 1.142317 1.761033 1.857938 1.565528 1.833670 1.845325 2.156148 2.357549 0.809274 0.599228 1.813510 2.315728 2.273950 2.134984 1.690198 1.905404 1.308001 1.703528 2.071903 2.179211 2.013317 0.556702 0.302012 0.503706 1.571837 1.894512 1.602906 1.859062 1.606498 1.606017 1.558127 0.973041 1.133296 2.111573 1.749049 1.663350 1.244853 1.859488 1.439734 1.865118 1.552254 1.755583 2.017845 1.946336 1.473714 1.424922 1.236193 1.237710 1.345541 1.485108 1.310215 1.503122 1.755252 1.742598 1.635001 1.377200 1.561234 1.762568 1.842497 1.550196 2.253399 1.662963 2.295550 2.002997 2.076157 2.152289 2.290993 1.990568 1.857726 1.732477 1.883732 1.972331 1.692374 2.349527 2.777250 2.851717 2.691831 2.165615 2.626114 2.282928 2.408581 1.973461 2.690484 2.856606 2.546305 2.399214 2.373297 2.641612 2.315248 2.462224 2.281961 2.271388 2.502468 2.187808 2.021321 2.187032 1.953057 2.430480 2.646019 2.691277 2.714168 2.672074 2.231202 2.692357 2.720180 2.800859 2.764291 2.892481 2.947278 2.737337 2.790492 2.802834 2.888151 2.891805 2.590929 2.844581 2.675390 2.910456 2.776847 2.736694 3.012360 2.731208 2.935933 2.862762 2.812898 2.871196 3.619260 3.259475 4.842859 4.998981 5.178166 5.228377 5.386524 2.802175 57.406672 57.405429 57.405276 57.403212 57.396537 57.386383 57.404799 57.386884 57.396129 57.398220 57.383438 80.071395 105.853472 105.845890 105.842589 105.843673 105.841205 8.546292965725D+02 PT4764.900S 2018-01-29T08:57:43.000+01:00 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 28 I O O O O O N C C C C C C C C C C C H H H H H H H H H H 0.124977 -0.304314 -0.449311 -0.245839 -0.188027 -0.162803 -0.461582 0.559383 0.341262 0.117201 -0.632622 -0.355357 -0.306769 0.141724 0.317072 -0.970439 0.263173 -0.774054 0.259115 0.311450 0.282639 0.324934 0.306698 0.334661 0.289166 0.235773 0.255092 0.386796 0.00000 -14.07589 -10.04731 -10.04543 -10.04291 -9.99701 -9.98900 -9.97734 -9.94584 -9.93568 -9.93293 -9.92459 -9.90860 -1.02415 -1.01739 -0.98874 -0.95160 -0.93945 -0.89892 -0.80553 -0.74101 -0.71790 -0.71167 -0.68260 -0.64647 -0.62521 -0.59534 -0.57783 -0.57021 -0.52554 -0.49361 -0.48816 -0.45136 -0.45096 -0.44339 -0.43923 -0.43149 -0.41910 -0.41246 -0.40512 -0.39881 -0.39475 -0.38974 -0.37465 -0.36593 -0.36062 -0.35472 -0.35299 -0.34049 -0.33468 -0.32728 -0.29655 -0.28367 -0.27566 -0.26707 -0.25330 -0.24926 -0.24112 -0.23664 -0.23357 -0.22845 -0.10573 -0.10073 -0.06470 -0.05739 -0.04591 0.00128 0.01210 0.02933 0.02949 0.03542 0.05714 0.06355 0.08746 0.09764 0.10278 0.11553 0.12508 0.13462 0.13687 0.14152 0.15298 0.15321 0.15664 0.16483 0.17326 0.18062 0.18612 0.20116 0.21487 0.22712 0.23190 0.24422 0.24822 0.25475 0.25976 0.26647 0.27092 0.27568 0.28001 0.28760 0.29455 0.30777 0.32398 0.32866 0.33483 0.34300 0.35385 0.36015 0.36830 0.37602 0.38948 0.39174 0.40031 0.40611 0.41051 0.41360 0.43463 0.44583 0.46142 0.47647 0.48217 0.49911 0.51843 0.53149 0.53503 0.55886 0.57587 0.60073 0.60634 0.61119 0.62074 0.63664 0.64455 0.65047 0.67110 0.68624 0.70201 0.72748 0.73542 0.74249 0.75914 0.78215 0.78524 0.80241 0.81173 0.82190 0.83243 0.85368 0.85593 0.87777 0.90637 0.92773 0.93188 0.93799 0.96338 0.97733 0.99496 1.00478 1.01585 1.04638 1.05489 1.07698 1.09982 1.10483 1.11299 1.14266 1.16101 1.18630 1.28906 1.30290 1.32462 1.38817 1.44223 1.58541 1.65633 1.66406 1.72852 1.78723 12.76540 22.25569 22.36907 22.37788 22.48263 22.54099 22.54690 22.56325 22.61135 22.64937 22.70419 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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 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S 1.03849 0.95850 1.05202 0.73248 1.04613 0.85334 0.37159 0.82781 0.01991 0.01826 0.02920 1.13236 0.85931 0.94611 0.90782 1.09002 1.16127 1.18064 0.25855 0.36972 0.39090 1.13236 0.85939 0.95217 0.89333 1.11899 1.06405 1.26340 0.34458 0.30422 0.51031 1.13252 0.85916 0.97294 0.86525 1.12310 1.22328 1.03164 0.27677 0.39717 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0.23775 0.79954 0.75251 0.84163 0.10489 0.12840 0.05905 1.17416 0.81433 0.72848 0.71317 0.89495 0.92508 0.93128 0.17104 0.19779 0.19891 0.50941 0.23411 0.50488 0.18388 0.50985 0.20723 0.48425 0.21346 0.50244 0.17656 0.50254 0.17683 0.49817 0.22085 0.50531 0.25196 0.50407 0.25038 0.47150 0.14046 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 28 I O O O O O N C C C C C C C C C C C H H H H H H H H H H 0.052282 -0.296681 -0.442774 -0.258086 -0.230953 -0.196600 -0.424087 0.547126 0.333561 0.153994 -0.609033 -0.366027 -0.300554 0.132523 0.275492 -0.841866 0.268972 -0.749187 0.256484 0.311246 0.282922 0.302296 0.321001 0.320635 0.280987 0.242729 0.245557 0.388042 0.00000 -3.99252477e-01 -4.50142072e-01 6.66312835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0148 -1.1441 1.6936 2.2819 -110.6286 -109.9686 -125.0729 7.6733 3.6641 -3.3945 4.5947 5.2548 -9.8495 7.6733 3.6641 -3.3945 223.9614 157.5959 30.7517 134.6355 54.5900 19.4091 58.6993 62.8669 18.9934 -18.6183 -7966.6781 -2173.3738 -321.1959 -672.1173 41.9032 -601.1644 56.2286 21.3986 95.4534 -1681.6981 -1474.5399 -461.0445 18.5033 -21.6125 -212.0001 0 -866.4682725 5.271E-9 2.209E-5 3.4160674,3.9068097,-7.3228772,5.7049312,2.7242053,-2.5237579 C01 [X(C11H10I1N1O5)] -0.3992525 -0.4501421 0.6663128 @ 0.000015955 0.000030322 -0.000001265 0.000023697 0.000012932 -0.000023624 -0.000007771 -0.000012588 0.000005509 0.000014601 0.000009898 -0.000001614 -0.000014257 0.000033365 -0.000008090 -0.000003909 -0.000004027 0.000030420 -0.000029207 0.000040879 -0.000003912 0.000038212 -0.000017592 0.000020469 -0.000004485 -0.000014902 -0.000012115 0.000022542 0.000004959 0.000014415 0.000001495 0.000003475 -0.000005827 0.000015792 0.000012166 -0.000007218 -0.000002536 -0.000005549 0.000004493 -0.000069865 -0.000010096 -0.000027053 0.000059789 -0.000051957 0.000007806 -0.000075513 -0.000087993 -0.000010925 -0.000012937 0.000032216 0.000011196 -0.000003779 -0.000012216 -0.000002353 -0.000004413 0.000006658 -0.000002201 -0.000013709 -0.000009405 -0.000002270 0.000002097 0.000003335 -0.000004268 0.000011659 -0.000018653 0.000000647 0.000013490 0.000015164 0.000007510 0.000005899 0.000021630 0.000005114 0.000002095 0.000007931 0.000001194 -0.000000233 0.000004854 0.000002197 0.000007173 0.000005565 0.000001930 0.000008116 -0.000000369 -0.000000167 353.0258699999999 AuxInfo=1/0/N:18,12,13,11,16,17,8,10,9,15,14,1,7,6,5,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:28IOOO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s7;s2;s9;s8s9;s8;s10s12;s3s4s10;s5s7;s1s15;s2s6;s17;s11;s12;s13;s7;s16;s16;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000246864 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H10INO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.0258699999999 0 1 AuxInfo=1/0/N:18,12,13,11,16,17,8,10,9,15,14,1,7,6,5,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:28IOOO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s7;s2;s9;s8s9;s8;s10s12;s3s4s10;s5s7;s1s15;s2s6;s17;s11;s12;s13;s7;s16;s16;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2061.inp" -scrdir="/scratch/" chk=000246864-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246864 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 28 127 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 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 5 0 0 0 0 0 2 0 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 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| 0.000279 0.000048 0.127019 0.020294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.731661e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1229.7095629730 201 467 201 65 65 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 28 28 28 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 0 353.0258699999999 AuxInfo=1/0/N:18,12,13,11,16,17,8,10,9,15,14,1,7,6,5,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:28IOOO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s7;s2;s9;s8s9;s8;s10s12;s3s4s10;s5s7;s1s15;s2s6;s17;s11;s12;s13;s7;s16;s16;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.238327 0.000000 9.707400 4.363434 0.000000 9.565081 2.822367 2.314334 0.000000 4.424535 6.701894 6.944786 7.830471 0.000000 8.320542 2.349750 4.508625 3.071538 7.547832 0.000000 3.350681 4.809488 6.414755 6.592322 2.356341 5.881437 0.000000 4.693820 3.708253 5.019600 5.206048 2.999352 4.781780 1.419862 0.000000 6.557690 1.415541 3.736985 3.010844 5.389252 2.815286 3.715460 2.447135 0.000000 7.447765 2.492337 2.394660 2.457601 5.374956 3.268694 4.272710 2.854565 1.426593 0.000000 5.157557 2.393916 4.853019 4.408727 4.392843 3.734878 2.418981 1.417938 1.402382 2.462437 0.000000 5.843868 4.245749 4.131131 4.923719 2.923244 5.066677 2.500678 1.421895 2.833268 2.476204 2.456515 0.000000 7.100483 3.755756 2.729858 3.706863 4.279842 4.413456 3.758878 2.433772 2.434240 1.421559 2.805132 1.403576 0.000000 8.906039 2.976113 1.406188 1.257000 6.745653 3.342619 5.753737 4.335560 2.545063 1.481933 3.828555 3.823125 2.520147 0.000000 3.259408 6.135493 7.183314 7.691572 1.267879 7.099254 1.380730 2.520023 4.955237 5.275867 3.745056 3.056934 4.454669 6.733832 0.000000 2.228938 7.263281 8.697160 9.078661 2.379249 8.245857 2.504909 3.874191 6.219362 6.709306 4.895417 4.580734 5.971284 8.183191 1.533461 0.000000 8.192944 1.441067 4.587494 2.745874 7.678843 1.239136 5.838467 4.735203 2.464117 3.185937 3.483046 5.156711 4.508602 3.239431 7.144882 8.265195 0.000000 9.197508 2.397823 5.520816 3.321002 9.029521 2.474594 7.087963 6.041758 3.719875 4.431955 4.706115 6.517720 5.822994 4.197866 8.433589 9.484489 1.503536 0.000000 4.672487 2.567330 5.828507 5.070802 4.918949 3.982674 2.652567 2.197315 2.149473 3.440770 1.095416 3.459177 3.900248 4.692792 4.030907 4.895131 3.604981 4.641952 0.000000 5.911174 5.335877 4.752833 5.865330 2.215401 6.064825 2.755264 2.181080 3.923798 3.464762 3.444185 1.090547 2.177900 4.697166 2.780540 4.288567 6.226619 7.601941 4.363788 0.000000 8.004926 4.642821 2.317714 3.958770 4.723850 5.081140 4.656548 3.426719 3.419163 2.160637 3.897774 2.163805 1.092719 2.701848 5.145775 6.679189 5.261994 6.528031 4.992775 2.508639 0.000000 2.664768 4.791562 7.063895 6.934133 3.223615 5.938768 1.027478 2.089045 3.940651 4.783524 2.540843 3.391402 4.522803 6.242376 2.044797 2.586903 5.808274 6.948142 2.323659 3.766273 5.498657 0.000000 2.728600 7.919037 9.186394 9.662820 2.688470 8.637407 3.205232 4.499115 6.846472 7.272683 5.555766 5.083247 6.467827 8.734761 2.159938 1.100585 8.798353 10.078916 5.583423 4.685886 7.108485 3.330950 0.000000 2.729838 7.927346 9.182133 9.661625 2.669887 9.091995 3.222745 4.516998 6.869033 7.288741 5.579183 5.096508 6.480793 8.738187 2.159165 1.100243 9.028915 10.207619 5.611553 4.693816 7.116836 3.356717 1.797622 0.000000 9.893889 2.772007 5.103230 2.794286 9.385300 3.053496 7.578477 6.423828 3.996312 4.429894 5.159953 6.719186 5.851369 3.876980 8.892551 10.033785 2.117307 1.104728 5.255206 7.789515 6.427348 7.539947 10.672129 10.690618 0.000000 9.831851 3.337748 6.188578 4.027473 9.780477 2.670910 7.836338 6.827957 4.576931 5.241986 5.512298 7.302927 6.604246 4.940367 9.172883 10.187288 2.146257 1.099616 5.400648 8.371353 7.272248 7.664828 10.706438 10.973892 1.798973 0.000000 8.822814 2.525709 6.229464 4.069127 9.095165 3.262456 7.011278 6.103988 3.938648 4.883995 4.703243 6.765430 6.234204 4.857041 8.385439 9.320411 2.159956 1.101754 4.426255 7.854412 7.036744 6.740674 9.981585 10.001107 1.784114 1.811090 0.000000 10.646928 4.881083 0.994375 2.361432 7.936387 4.864407 7.377558 5.972426 4.485373 3.246590 5.699943 5.123333 3.721018 1.960205 8.172924 9.683431 4.921434 5.649724 6.621900 5.740139 3.278500 7.992733 10.175394 10.166780 5.080510 6.241556 6.429820 0.000000 C11H10INO5 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 0 353.0258699999999 AuxInfo=1/0/N:18,12,13,11,16,17,8,10,9,15,14,1,7,6,5,3,4,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:28IOOO1O1O1NC3C3C3C3C3C3C3C3CC3CHHHHHHHHHH/rB:;;;;;;s7;s2;s9;s8s9;s8;s10s12;s3s4s10;s5s7;s1s15;s2s6;s17;s11;s12;s13;s7;s16;s16;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5614807 0.1028396 0.0888509 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= 8128 NPrTT= 41721 LenC2= 7186 LenP2D= 23501. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 3.85D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -866.058288241009 -865.509687842758 0.548600398251 -866.097281712255 -0.587593869497 -866.417123754218 -0.319842041964 -866.431349356846 -0.014225602628 -866.466023320419 -0.034673963572 -866.467961679835 -0.001938359416 -866.468160332999 -0.000198653164 -866.468245804186 -0.000085471188 -866.468286559542 -0.000040755356 -866.468305306159 -0.000018746617 -866.468307747499 -0.000002441340 -866.468308017848 -0.000000270349 -866.468308045146 -0.000000027298 -866.468308048648 -0.000000003502 -866.468308048859 -0.000000000211 -866.468308048886 -0.000000000026 -866.468308048892 -0.000000000006 -866.468308049 18 8.546292836411e+02 -4.481753720795e+03 1.530946566132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210339103. IVT= 142549 IEndB= 142549 NGot= 939524096 MDV= 733306097 LenX= 733306097 LenY= 733265255 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523611 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210205157. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.02D-14 1.15D-09 XBig12= 5.82D+02 1.79D+01. AX will form 87 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.02D-14 1.15D-09 XBig12= 2.08D+02 2.42D+00. 84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 7.35D-01 9.64D-02. 84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 6.47D-04 2.69D-03. 73 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 1.18D-07 2.83D-05. 14 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 9.72D-12 2.89D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 1.90D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 9.79D-15 Solved reduced A of dimension 429 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.006 1.892 192.186 3.785 10.714 81.796 434.156 8.809 420.325 7.987 43.000 150.428 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1732S 2018-01-29T09:05:13.000+01:00 -18.81687 -18.81487 -18.77554 -18.77174 -18.77172 -14.07588 -10.04731 -10.04543 -10.04291 -9.99701 -9.98900 -9.97735 -9.94585 -9.93568 -9.93293 -9.92459 -9.90860 -1.02415 -1.01739 -0.98874 -0.95160 -0.93945 -0.89892 -0.80554 -0.74101 -0.71790 -0.71167 -0.68260 -0.64647 -0.62521 -0.59534 -0.57783 -0.57021 -0.52554 -0.49361 -0.48817 -0.45136 -0.45096 -0.44339 -0.43924 -0.43150 -0.41910 -0.41246 -0.40512 -0.39881 -0.39475 -0.38974 -0.37465 -0.36592 -0.36062 -0.35473 -0.35299 -0.34049 -0.33468 -0.32728 -0.29655 -0.28366 -0.27566 -0.26708 -0.25331 -0.24926 -0.24112 -0.23664 -0.23356 -0.22845 -0.10573 -0.10073 -0.06470 -0.05739 -0.04591 0.00128 0.01206 0.02933 0.02949 0.03542 0.05713 0.06355 0.08746 0.09764 0.10279 0.11554 0.12508 0.13464 0.13687 0.14153 0.15299 0.15319 0.15664 0.16484 0.17328 0.18065 0.18613 0.20117 0.21487 0.22715 0.23191 0.24424 0.24823 0.25481 0.25978 0.26647 0.27094 0.27569 0.28000 0.28768 0.29459 0.30780 0.32399 0.32867 0.33485 0.34301 0.35384 0.36015 0.36833 0.37602 0.38949 0.39175 0.40032 0.40610 0.41050 0.41358 0.43463 0.44587 0.46143 0.47648 0.48217 0.49912 0.51845 0.53149 0.53504 0.55883 0.57581 0.60073 0.60635 0.61118 0.62074 0.63664 0.64455 0.65049 0.67111 0.68623 0.70200 0.72747 0.73545 0.74256 0.75919 0.78216 0.78524 0.80241 0.81170 0.82189 0.83241 0.85371 0.85595 0.87776 0.90640 0.92773 0.93188 0.93801 0.96340 0.97733 0.99497 1.00480 1.01587 1.04637 1.05487 1.07698 1.09985 1.10483 1.11301 1.14271 1.16101 1.18629 1.28905 1.30292 1.32464 1.38820 1.44225 1.58542 1.65632 1.66406 1.72853 1.78725 12.76543 22.25569 22.36907 22.37788 22.48263 22.54098 22.54690 22.56325 22.61135 22.64937 22.70419 22.75958 31.46561 41.45382 41.50868 41.52206 41.53324 41.56784 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 28 I O O O O O N C C C C C C C C C C C H H H H H H H H H H 0.052291 -0.296713 -0.442778 -0.258114 -0.230975 -0.196601 -0.424109 0.547323 0.333689 0.153974 -0.609073 -0.366183 -0.300624 0.132627 0.275537 -0.841913 0.268974 -0.749142 0.256486 0.311224 0.282913 0.302272 0.321003 0.320640 0.280972 0.242716 0.245543 0.388040 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 I O O O O O N C C C C C C C C C C C 0.052291 -0.296713 -0.054738 -0.258114 -0.230975 -0.196601 -0.121836 0.547323 0.333689 0.153974 -0.352586 -0.054959 -0.017711 0.132627 0.275537 -0.200270 0.268974 0.020088 0.00000 5.22478151e-01 -4.09515539e-01 -6.04047337e-01 2.69005781e+02 1.89152078e+00 1.92186306e+02 3.78460938e+00 1.07142391e+01 8.17957083e+01 -2.0293 -0.0006 -0.0005 -0.0004 3.9159 5.7104 17.2781 37.0548 52.2125 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 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|A|A|A 17.1861 37.0460 52.2038 54.2938 58.5020 85.4760 91.6139 100.1025 110.7120 123.3594 135.7868 215.9148 246.9106 260.0749 284.8313 305.2184 324.7349 350.6554 395.2089 449.0586 486.3676 512.5293 530.1583 538.1069 553.3179 571.2508 602.2038 609.2719 643.2551 674.2672 686.6155 708.3469 733.4351 748.8119 774.9894 821.9589 836.6146 874.9246 894.6485 911.2109 982.9393 989.2042 1001.6558 1006.7966 1037.9495 1106.1921 1143.0878 1149.1795 1170.1499 1175.3908 1201.2837 1223.5221 1249.2171 1308.9891 1319.6435 1373.4365 1378.2309 1409.1498 1418.3612 1448.7646 1454.8160 1497.3811 1515.4709 1585.5607 1600.2131 1627.2445 1638.4416 1701.3491 3010.9538 3066.7611 3105.0714 3143.8645 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