Gaussian 09 GINC-KIMIK2067 CBGUSER 000276693 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.11179999999996 0 1 AuxInfo=1/0/N:6,8,7,13,11,9,12,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:21O1NN2NN2CCCC3C3C3C3C3HHHHHHHH/rB:;;;s4;;s2s6;s6;s2s3s8;s1s2;s10;s3s4s11;s5s11;s6;s6;s7;s7;s8;s8;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29920.inp" -scrdir="/scratch/" chk=000276693.chk nprocshared=4 mem=3GB #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 000276693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 4 5 6 6 6 6 7 7 8 8 8 10 11 11 13 10 7 9 10 9 12 5 12 21 13 7 8 14 15 16 17 9 18 19 11 12 13 20 1.2096 1.493 1.4087 1.4585 1.3303 1.3965 1.377 1.387 1.0108 1.3543 1.5455 1.5441 1.1044 1.1045 1.1109 1.1109 1.5042 1.1092 1.1091 1.4397 1.4298 1.4338 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 5 5 12 4 7 7 7 8 8 14 2 2 2 6 6 16 6 6 6 9 9 18 2 2 3 1 1 2 10 10 12 3 3 4 5 5 11 2 2 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 10 10 12 12 21 21 13 8 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 3 8 8 2 11 11 12 13 13 4 11 11 11 20 20 111.9851 123.6581 124.3568 113.3934 110.7073 120.9716 128.3212 107.6612 107.2473 110.8257 110.8194 110.8404 110.833 106.3234 104.9984 109.7238 109.7178 112.589 112.5932 107.2042 105.5574 112.1006 112.1065 110.7198 110.7279 105.73 124.892 110.2118 124.8962 118.4209 131.2562 110.323 121.3255 133.2476 105.4269 127.8248 125.7093 106.4659 109.7388 123.3138 126.9475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 9 9 9 10 10 10 7 7 10 10 7 7 9 9 12 12 9 9 12 21 5 5 21 21 4 4 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 18 18 19 19 1 1 2 2 10 10 13 13 10 10 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 12 12 5 5 12 12 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 6 16 17 6 16 17 3 8 3 8 1 11 1 11 2 8 4 11 13 13 3 11 3 11 11 20 2 16 17 2 16 17 2 16 17 9 18 19 9 18 19 9 18 19 2 3 2 3 2 3 12 13 12 13 3 4 3 4 5 20 5 20 0.0154 -121.2166 121.2492 179.9727 58.7408 -58.7934 179.9944 -0.0064 0.0374 -179.9634 0.0065 -179.9942 179.9586 -0.0421 -0.0104 179.9905 -179.9989 -0.0053 -0.0064 -179.9992 -179.9979 0.0075 -0.0058 179.9996 0.0027 -179.9986 -0.018 119.3148 -119.346 -121.1256 -1.7927 119.5465 121.0767 -119.5904 1.7488 0.0147 -120.6111 120.6536 121.1129 0.4872 -118.2481 -121.0716 118.3027 -0.4326 -0.0055 179.9937 121.5187 -58.4821 -121.5413 58.4579 -179.9745 0.0196 0.0263 -179.9796 -0.0047 179.9901 179.9997 -0.0055 -179.993 0.0083 0.0018 -179.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4216 LenP2D= 15016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.44D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00765 0.00981 0.01183 0.01303 0.01585 0.01658 0.01723 0.01778 0.01812 0.01916 0.01920 0.02994 0.03281 0.04734 0.05084 0.05544 0.05602 0.07296 0.07443 0.08505 0.08644 0.09590 0.11150 0.14610 0.16011 0.20711 0.22421 0.24131 0.24169 0.24969 0.24984 0.26242 0.27369 0.27785 0.29263 0.31133 0.32505 0.32507 0.32554 0.32687 0.32709 0.33175 0.33197 0.34169 0.35900 0.36947 0.38532 0.40235 0.42598 0.45293 0.45724 0.46214 0.49039 0.53259 0.58275 0.88037 RFO step: Lambda=-5.68457047D-06. 1 2 0.00053569 0.00000041 0.00000031 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.39065 2.80331 2.62830 2.73741 2.52055 2.61231 2.64893 2.60321 1.92390 2.57836 2.95238 2.95087 2.08214 2.08214 2.08465 2.08466 2.85961 2.08578 2.08578 2.74398 2.69437 2.70255 2.05534 1.98349 2.11399 2.18571 1.96439 1.96636 2.08604 2.23079 1.82299 1.86083 1.92805 1.92799 1.93652 1.93652 1.87475 1.82337 1.90666 1.90670 1.97706 1.97707 1.87154 1.83668 1.96821 1.96834 1.91414 1.91414 1.86242 2.17923 1.92041 2.18355 2.10082 2.25879 1.92358 2.08970 2.35188 1.84161 2.21103 2.22376 1.84840 1.94542 2.09100 2.24677 0.00063 -2.11980 2.12110 -3.14128 1.02147 -1.02081 3.14149 -0.00012 0.00023 -3.14138 0.00000 -3.14122 3.14124 0.00001 -0.00019 3.14141 -3.14149 -0.00007 -0.00003 3.14151 3.14132 -0.00013 -0.00022 3.14152 0.00018 -3.14155 -0.00087 2.07238 -2.07417 -2.10658 -0.03334 2.10330 2.10481 -2.10513 0.03151 0.00082 -2.08517 2.08687 2.10109 0.01510 -2.09605 -2.09939 2.09781 -0.01334 -0.00046 3.14112 2.12112 -1.02048 -2.12219 1.01939 -3.14143 0.00007 -0.00024 3.14125 0.00030 -3.14143 -3.14122 0.00023 3.14142 -0.00002 -0.00026 3.14149 -0.00079 0.00013 0.00076 -0.00076 -0.00043 0.00030 0.00013 -0.00033 -0.00015 -0.00016 -0.00016 0.00004 0.00001 0.00001 0.00003 0.00003 -0.00035 0.00003 0.00003 -0.00034 0.00064 -0.00022 -0.00003 -0.00028 0.00023 0.00004 -0.00012 -0.00021 -0.00002 0.00022 0.00030 0.00023 -0.00008 -0.00008 -0.00004 -0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00003 0.00003 -0.00001 -0.00008 0.00002 0.00002 0.00004 0.00004 -0.00004 0.00004 0.00013 -0.00017 0.00012 -0.00032 0.00020 -0.00010 0.00018 -0.00008 0.00000 -0.00006 0.00007 -0.00008 0.00002 0.00006 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00005 -0.00007 -0.00003 0.00005 0.00003 0.00007 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00004 -0.00002 -0.00003 -0.00001 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 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00007 0.00002 -0.00006 -0.00019 0.00003 0.00004 0.00008 -0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00006 -0.00001 -0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00004 0.00008 -0.00009 0.00001 -0.00014 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00005 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00005 -0.00005 0.00002 0.00003 -0.00012 -0.00003 0.00015 -0.00010 0.00014 -0.00003 0.00003 -0.00002 -0.00002 0.00011 -0.00016 0.00004 0.00000 0.00003 -0.00002 0.00001 0.00003 -0.00002 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 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00003 -0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00062 0.00047 0.00170 -0.00232 -0.00070 0.00073 0.00032 -0.00070 -0.00036 -0.00033 -0.00062 0.00001 0.00002 0.00003 0.00009 0.00008 -0.00103 0.00010 0.00009 -0.00090 0.00156 -0.00057 -0.00011 -0.00085 0.00085 -0.00001 -0.00026 -0.00056 -0.00058 0.00114 0.00069 0.00092 -0.00033 -0.00035 0.00026 0.00023 -0.00072 -0.00018 -0.00046 -0.00045 0.00044 0.00046 0.00010 -0.00058 0.00011 0.00010 0.00036 0.00038 -0.00032 0.00002 0.00068 -0.00070 0.00046 -0.00138 0.00091 -0.00053 0.00082 -0.00029 -0.00011 -0.00014 0.00024 -0.00008 -0.00032 0.00040 0.00022 0.00004 0.00043 0.00012 -0.00006 0.00033 0.00000 0.00003 0.00010 0.00013 0.00062 -0.00024 0.00051 -0.00036 0.00016 0.00013 0.00003 -0.00015 0.00018 0.00018 0.00001 0.00016 0.00001 0.00016 -0.00046 -0.00004 -0.00036 -0.00080 0.00004 -0.00105 -0.00149 -0.00064 0.00027 -0.00017 0.00068 0.00038 0.00025 0.00053 0.00069 0.00056 0.00084 0.00011 -0.00002 0.00026 -0.00026 -0.00023 -0.00028 -0.00024 -0.00024 -0.00021 -0.00061 -0.00042 0.00035 0.00054 -0.00013 -0.00028 -0.00027 -0.00042 0.00039 -0.00008 0.00056 0.00010 -0.00055 0.00048 0.00164 -0.00250 -0.00067 0.00077 0.00040 -0.00072 -0.00039 -0.00031 -0.00060 -0.00002 0.00002 0.00003 0.00010 0.00009 -0.00100 0.00010 0.00009 -0.00096 0.00156 -0.00062 -0.00014 -0.00084 0.00086 -0.00002 -0.00022 -0.00048 -0.00067 0.00115 0.00054 0.00093 -0.00034 -0.00036 0.00023 0.00020 -0.00067 -0.00019 -0.00045 -0.00043 0.00042 0.00045 0.00013 -0.00060 0.00008 0.00007 0.00037 0.00039 -0.00027 -0.00003 0.00070 -0.00067 0.00034 -0.00141 0.00106 -0.00064 0.00095 -0.00032 -0.00007 -0.00015 0.00023 0.00003 -0.00047 0.00044 0.00022 0.00007 0.00042 0.00012 -0.00004 0.00031 -0.00001 0.00003 0.00010 0.00013 0.00062 -0.00024 0.00051 -0.00035 0.00016 0.00013 0.00003 -0.00015 0.00018 0.00018 0.00001 0.00016 0.00001 0.00016 -0.00046 -0.00004 -0.00037 -0.00081 0.00004 -0.00103 -0.00147 -0.00062 0.00024 -0.00021 0.00065 0.00039 0.00027 0.00052 0.00069 0.00057 0.00082 0.00013 0.00002 0.00026 -0.00026 -0.00023 -0.00032 -0.00029 -0.00020 -0.00017 -0.00061 -0.00042 0.00035 0.00054 -0.00013 -0.00027 -0.00027 -0.00041 0.00039 -0.00008 0.00056 0.00009 2.39010 2.80379 2.62995 2.73490 2.51988 2.61308 2.64933 2.60249 1.92351 2.57806 2.95177 2.95086 2.08216 2.08217 2.08475 2.08475 2.85861 2.08588 2.08587 2.74302 2.69593 2.70194 2.05520 1.98264 2.11485 2.18569 1.96417 1.96588 2.08537 2.23194 1.82353 1.86177 1.92771 1.92764 1.93675 1.93672 1.87409 1.82317 1.90621 1.90627 1.97748 1.97752 1.87166 1.83608 1.96829 1.96841 1.91451 1.91453 1.86215 2.17920 1.92111 2.18288 2.10116 2.25738 1.92464 2.08906 2.35283 1.84129 2.21095 2.22360 1.84863 1.94546 2.09052 2.24721 0.00085 -2.11974 2.12152 -3.14116 1.02144 -1.02050 3.14148 -0.00009 0.00033 -3.14124 0.00062 -3.14146 -3.14144 -0.00034 -0.00003 3.14154 -3.14146 -0.00021 0.00016 -3.14149 3.14133 0.00002 -0.00020 -3.14151 -0.00028 -3.14159 -0.00124 2.07156 -2.07413 -2.10761 -0.03481 2.10269 2.10505 -2.10533 0.03216 0.00120 -2.08490 2.08738 2.10177 0.01567 -2.09523 -2.09926 2.09782 -0.01308 -0.00072 3.14089 2.12081 -1.02077 -2.12239 1.01922 3.14115 -0.00035 0.00010 -3.14140 0.00017 3.14148 -3.14149 -0.00018 -3.14138 -0.00010 0.00030 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000787 0.000171 0.001795 0.000536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.720117e-06 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 1 2 2 2 3 3 4 4 4 5 6 6 6 6 7 7 8 8 8 10 11 11 13 10 7 9 10 9 12 5 12 21 13 7 8 14 15 16 17 9 18 19 11 12 13 20 1.2651 1.4834 1.3908 1.4486 1.3338 1.3824 1.4018 1.3776 1.0181 1.3644 1.5623 1.5615 1.1018 1.1018 1.1031 1.1032 1.5132 1.1037 1.1037 1.4521 1.4258 1.4301 1.0876 -DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0002|-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 7 7 9 9 5 5 12 4 7 7 7 8 8 14 2 2 2 6 6 16 6 6 6 9 9 18 2 2 3 1 1 2 10 10 12 3 3 4 5 5 11 2 2 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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-0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 9 9 9 10 10 10 7 7 10 10 7 7 9 9 12 12 9 9 12 21 5 5 21 21 4 4 8 8 8 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 6 6 18 18 19 19 1 1 2 2 10 10 13 13 10 10 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 12 12 5 5 12 12 12 12 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 6 16 17 6 16 17 3 8 3 8 1 11 1 11 2 8 4 11 13 13 3 11 3 11 11 20 2 16 17 2 16 17 2 16 17 9 18 19 9 18 19 9 18 19 2 3 2 3 2 3 12 13 12 13 3 4 3 4 5 20 5 0.0362 -121.4557 121.5301 -179.982 58.5261 -58.4881 179.9941 -0.0066 0.0132 -179.9875 0.0002 -179.9789 -180.0202 0.0007 -0.0111 179.9897 -179.9941 -0.0039 -0.0015 -180.0045 179.9843 -0.0076 -0.0124 -180.0043 0.0103 -179.9977 -0.0498 118.7384 -118.8411 -120.6983 -1.9101 120.5104 120.5969 -120.6149 1.8057 0.0467 -119.4715 119.5687 120.3833 0.8651 -120.0947 -120.2864 120.1954 -0.7644 -0.0261 179.9732 121.5314 -58.4693 -121.5924 58.4069 180.0094 0.004 -0.014 -180.0194 0.0173 180.0092 -179.9787 0.0132 -180.0101 -0.0013 -0.015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.11179999999996 AuxInfo=1/0/N:6,8,7,13,11,9,12,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:21O1NN2NN2CCCC3C3C3C3C3HHHHHHHH/rB:;;;s4;;s2s6;s6;s2s3s8;s1s2;s10;s3s4s11;s5s11;s6;s6;s7;s7;s8;s8;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295571 0.000000 4.195927 2.428655 0.000000 4.671616 4.061357 2.499910 0.000000 4.479913 4.571326 3.629330 1.377020 0.000000 4.337410 2.410751 3.718667 6.022808 6.802398 0.000000 2.867259 1.492968 3.684284 5.547865 6.044190 1.545482 0.000000 4.673558 2.389879 2.514385 4.990237 5.988490 1.544055 2.487505 0.000000 3.600406 1.408740 1.330322 3.615021 4.515681 2.427489 2.405875 1.504236 0.000000 1.209555 1.458534 2.994969 3.628436 3.698460 3.824145 2.601927 3.796428 2.535937 0.000000 2.415011 2.378771 2.515078 2.256639 2.280684 4.739973 3.805800 4.248556 2.759910 1.439671 0.000000 3.663922 2.693593 1.396500 1.386980 2.273885 4.655730 4.171289 3.723512 2.279302 2.501512 1.429849 0.000000 3.222468 3.794056 3.637063 2.204990 1.354327 6.171864 5.176275 5.643593 4.141751 2.637591 1.433773 2.278343 0.000000 4.948419 3.176069 4.425019 6.731862 7.516793 1.104393 2.195868 2.194795 3.191940 4.525694 5.467516 5.384344 6.883014 0.000000 4.948562 3.175736 4.424674 6.731491 7.516421 1.104480 2.195854 2.194766 3.191648 4.525590 5.467240 5.383991 6.882703 1.767830 0.000000 2.877318 2.140680 4.362695 6.052814 6.427988 2.222964 1.110897 3.257682 3.154867 2.900374 4.187694 4.717856 5.466941 2.365065 2.958983 0.000000 2.877809 2.140589 4.362836 6.052939 6.428070 2.223001 1.110877 3.257926 3.155001 2.900614 4.187815 4.717974 5.467023 2.958774 2.365042 1.788340 0.000000 5.391551 3.152536 2.854278 5.286586 6.369569 2.214311 3.260986 1.109205 2.161873 4.487221 4.808839 4.130988 6.148122 2.354302 2.944469 3.775364 4.173584 0.000000 5.392257 3.152717 2.854234 5.286680 6.369752 2.214339 3.261290 1.109145 2.161929 4.487714 4.809160 4.131111 6.148425 2.944196 2.354278 4.173610 3.776120 1.768503 0.000000 3.264272 4.430037 4.655800 3.241412 2.147486 6.840785 5.676529 6.492979 5.013348 3.075608 2.255735 3.331647 1.081213 7.528817 7.528530 5.847764 5.847817 7.038043 7.038400 0.000000 5.655888 4.840466 2.886825 1.010759 2.085744 6.583654 6.296668 5.385412 4.158524 4.575834 3.245817 2.164232 3.159174 7.267255 7.266856 6.843451 6.843571 5.560618 5.560598 4.148958 0.000000 1.7312907 0.6511958 0.4774653 -10.01602 -10.00054 -9.98836 -9.95584 -9.93539 -9.92920 -9.92604 -9.92104 -0.98997 -0.97906 -0.92136 -0.84906 -0.76721 -0.75503 -0.71764 -0.67621 -0.61976 -0.58257 -0.56652 -0.56351 -0.51715 -0.47301 -0.46587 -0.45594 -0.42970 -0.41908 -0.40202 -0.39696 -0.39062 -0.37634 -0.36442 -0.35922 -0.34400 -0.34244 -0.30623 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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 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 -18.74514 -14.08215 -14.06212 -14.03534 -14.01542 -10.01602 -10.00054 -9.98836 -9.95584 -9.93539 -9.92920 -9.92604 -9.92104 -0.98997 -0.97906 -0.92136 -0.84906 -0.76721 -0.75503 -0.71764 -0.67621 -0.61976 -0.58257 -0.56652 -0.56351 -0.51715 -0.47301 -0.46587 -0.45594 -0.42970 -0.41908 -0.40202 -0.39696 -0.39062 -0.37634 -0.36442 -0.35922 -0.34400 -0.34244 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4.661935 5.418595 2.383898 2.973069 0.000000 2.832488 2.120472 4.346859 5.986317 6.409715 2.240549 1.103156 3.272019 3.143148 2.830297 4.140020 4.662253 5.418793 2.972558 2.383838 1.776196 0.000000 5.424240 3.127849 2.849087 5.248520 6.381334 2.234005 3.272311 1.103746 2.152365 4.459627 4.800430 4.105508 6.130801 2.382839 2.970764 3.787382 4.183002 0.000000 5.424945 3.128241 2.848715 5.248343 6.381440 2.234098 3.273067 1.103747 2.152363 4.460083 4.800723 4.105419 6.131184 2.970304 2.382960 4.183023 3.789333 1.771168 0.000000 3.332265 4.470330 4.663042 3.221729 2.125987 6.878458 5.690945 6.526027 5.035898 3.138253 2.274775 3.338993 1.087639 7.555169 7.554384 5.837317 5.837455 7.048519 7.049073 0.000000 5.686332 4.799031 2.843892 1.018084 2.099475 6.562369 6.253027 5.355180 4.121074 4.563093 3.233704 2.157291 3.147456 7.240610 7.239577 6.780433 6.780822 5.512462 5.512055 4.131299 0.000000 1.7109466 0.6519587 0.4763101 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4212 LenP2D= 15006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.45D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -602.904768336098 -602.280116874055 0.624651462043 -602.777374916546 -0.497258042490 -603.074278018457 -0.296903101911 -603.075629262783 -0.001351244326 -603.117371769659 -0.041742506876 -603.118877352203 -0.001505582545 -603.119291249957 -0.000413897754 -603.119344432377 -0.000053182420 -603.119354708820 -0.000010276443 -603.119402040025 -0.000047331204 -603.119400674388 0.000001365636 -603.119402499903 -0.000001825515 -603.119402503608 -0.000000003704 -603.119402530407 -0.000000026799 -603.119402533027 -0.000000002620 -603.119402533204 -0.000000000177 -603.119402533222 -0.000000000018 -603.119402533216 0.000000000006 -603.119402533 19 6.006002234410e+02 -2.944759980087e+03 9.717615224271e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65455818e+00 1.07093096e+00 -3.32071104e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.001576808 -0.080594953 -0.000416128 -0.004288158 0.021303020 0.000043301 0.011423726 0.000132671 0.000279306 -0.023326752 -0.013123556 -0.000618679 0.031594013 -0.004973385 0.000707211 -0.011503949 0.000547243 -0.000323420 0.006128660 -0.012545977 0.000086763 -0.003255438 0.011433638 0.000023011 0.004767727 -0.010713280 0.000046461 -0.012361124 0.067128179 -0.000000697 0.011969742 0.008584606 0.000315850 -0.015710195 0.001396914 -0.000360062 -0.016172268 0.009258458 -0.000313945 0.001339364 -0.000769466 -0.000502875 0.001332724 -0.000781090 0.000598481 0.002410617 0.001888168 -0.003759326 0.002211836 0.001840440 0.003874720 0.002765517 -0.001772005 -0.001980240 0.002674143 -0.001771174 0.002063697 0.006448383 -0.001487640 0.000140822 0.003128239 0.005019190 0.000095750 0.080594953 0.015471571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -603.126800863274 -603.126817232546 -0.000016369272 -603.126753571588 0.000063660959 -603.126857012174 -0.000103440587 -603.126859796164 -0.000002783990 -603.126859875840 -0.000000079676 -603.126859900324 -0.000000024484 -603.126859902265 -0.000000001941 -603.126859902414 -0.000000000149 -603.126859902453 -0.000000000039 -603.126859902465 -0.000000000012 -603.126859902 11 6.004157447685e+02 -2.941475201449e+03 9.701975296714e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 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 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 -18.744101 -14.078946 -14.070232 -14.039274 -14.019156 -10.018381 -10.004993 -9.989191 -9.956747 -9.936531 -9.932437 -9.929671 -9.924478 -0.977351 -0.961974 -0.921923 -0.856166 -0.765354 -0.757190 -0.718544 -0.680501 -0.622848 -0.580303 -0.574570 -0.561804 -0.519408 -0.473214 -0.469299 -0.455457 -0.428357 -0.418634 -0.399837 -0.395340 -0.391075 -0.375415 -0.359778 -0.359388 -0.345062 -0.336052 -0.311279 -0.261639 -0.254015 -0.244722 -0.242370 -0.217641 -0.209269 -0.072306 -0.054904 -0.011229 0.050518 0.057657 0.063477 0.080366 0.085561 0.104489 0.106047 0.115644 0.123904 0.132571 0.138286 0.154620 0.175473 0.194552 0.194690 0.197824 0.207100 0.227713 0.233481 0.251961 0.257568 0.258281 0.269631 0.269663 0.278631 0.294686 0.299714 0.313315 0.314944 0.317112 0.347128 0.347760 0.356658 0.366294 0.374866 0.381962 0.397114 0.413471 0.414908 0.428368 0.457626 0.463228 0.494860 0.499293 0.499802 0.530593 0.532964 0.534138 0.546915 0.564715 0.613035 0.619305 0.636226 0.670079 0.695314 0.712599 0.713400 0.768397 0.807953 0.818347 0.827608 0.863992 0.874484 0.900172 0.932879 0.945384 0.948615 0.983166 1.003041 1.004009 1.042737 1.064011 1.090307 1.108424 1.132012 1.179295 1.184088 1.208640 1.346943 1.377829 1.427685 1.471675 1.500197 1.707848 22.320114 22.432824 22.514018 22.563781 22.571119 22.593967 22.647822 22.698555 31.422326 31.470920 31.482541 31.533027 41.562467 29.117453 22.044661 22.044284 22.049492 22.045881 15.956667 15.956348 15.953634 15.958354 15.954054 15.956309 15.958027 15.951633 1.913104 2.215234 2.190692 2.037888 1.919672 1.733922 1.746799 1.653638 1.729613 1.707161 1.498636 1.536744 1.738874 1.706470 0.946414 1.598587 1.536273 1.145020 1.070217 1.469057 1.625208 1.275182 1.705110 2.098492 1.319116 1.457281 1.279480 1.628252 1.981466 1.573220 1.962721 2.409911 1.851621 1.913902 2.040471 1.987617 1.460661 1.452545 1.236121 1.340895 2.113012 1.180383 2.043354 1.427978 1.574758 1.670311 1.848354 1.442571 1.991681 1.544217 1.800115 1.864489 1.204342 1.406363 1.265848 1.151083 1.485879 2.031701 1.507977 1.444247 1.735039 1.782098 1.970772 2.654631 1.258735 1.170375 2.601876 0.935849 2.262617 2.457659 1.900726 1.299791 2.431373 2.406538 1.483735 2.676825 2.104965 2.639945 1.912361 1.482070 2.514808 2.564118 2.582279 1.959089 3.131644 1.952879 2.624579 2.072142 2.221966 2.094935 2.262608 2.578203 2.460187 2.285118 2.578144 2.811419 2.769137 2.851021 2.850196 2.736818 2.799478 3.028559 3.106908 2.878092 2.459006 2.778303 2.823217 2.678073 2.686108 2.598069 2.828798 2.745577 2.991504 2.834895 3.692438 3.685180 3.929046 3.663383 3.495359 5.192409 57.409566 57.412213 57.411492 57.407047 57.397130 57.396811 57.373797 57.387829 80.093059 80.061946 80.061466 80.067545 105.843077 6.004157447685D+02 PT469.900S 2018-03-21T08:40:18.000+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 O N N N N C C C C C C C C H H H H H H H H -0.208965 -0.267970 -0.002525 -0.382812 0.000104 -0.456143 -0.350658 -0.511537 0.201989 0.172521 0.019611 0.058439 -0.405190 0.243104 0.243068 0.253347 0.253345 0.257850 0.257895 0.282411 0.342118 0.00000 -10.01838 -10.00499 -9.98919 -9.95675 -9.93653 -9.93244 -9.92967 -9.92448 -0.97735 -0.96197 -0.92192 -0.85617 -0.76535 -0.75719 -0.71854 -0.68050 -0.62285 -0.58030 -0.57457 -0.56180 -0.51941 -0.47321 -0.46930 -0.45546 -0.42836 -0.41863 -0.39984 -0.39534 -0.39108 -0.37541 -0.35978 -0.35939 -0.34506 -0.33605 -0.31128 -0.26164 -0.25402 -0.24472 -0.24237 -0.21764 -0.20927 -0.07231 -0.05490 -0.01123 0.05052 0.05766 0.06348 0.08037 0.08556 0.10449 0.10605 0.11564 0.12390 0.13257 0.13829 0.15462 0.17547 0.19455 0.19469 0.19782 0.20710 0.22771 0.23348 0.25196 0.25757 0.25828 0.26963 0.26966 0.27863 0.29469 0.29971 0.31332 0.31494 0.31711 0.34713 0.34776 0.35666 0.36629 0.37487 0.38196 0.39711 0.41347 0.41491 0.42837 0.45763 0.46323 0.49486 0.49929 0.49980 0.53059 0.53296 0.53414 0.54692 0.56471 0.61303 0.61930 0.63623 0.67008 0.69531 0.71260 0.71340 0.76840 0.80795 0.81835 0.82761 0.86399 0.87448 0.90017 0.93288 0.94538 0.94862 0.98317 1.00304 1.00401 1.04274 1.06401 1.09031 1.10842 1.13201 1.17929 1.18409 1.20864 1.34694 1.37783 1.42769 1.47167 1.50020 1.70785 22.32011 22.43282 22.51402 22.56378 22.57112 22.59397 22.64782 22.69855 31.42233 31.47092 31.48254 31.53303 41.56247 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 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 -18.74410 -14.07895 -14.07023 -14.03927 -14.01916 -10.01838 -10.00499 -9.98919 -9.95675 -9.93653 -9.93244 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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 1.13253 0.85917 0.97418 0.86156 1.30888 1.02973 1.03550 0.44653 0.21779 0.38200 1.15930 0.83088 0.83557 0.71498 0.97697 0.97764 1.10714 0.16260 0.05003 0.42859 1.15968 0.83039 0.87999 0.74293 0.90050 1.13130 0.92157 -0.15734 0.29822 0.29011 1.15922 0.83102 0.83573 0.74263 0.94930 0.98705 1.14602 0.13996 0.17732 0.43233 1.16013 0.83001 0.91768 0.80602 1.06853 0.83577 0.89445 0.21698 -0.02662 0.30109 1.17427 0.81428 0.72258 0.63633 0.89757 0.82371 0.94389 0.14517 0.05321 0.24268 1.17433 0.81425 0.73718 0.62416 0.73886 0.91675 0.97594 0.05054 0.08614 0.24492 1.17423 0.81422 0.72522 0.65458 0.83569 0.90722 0.94638 0.07177 0.13711 0.24755 1.17448 0.81414 0.78106 0.30851 0.93414 0.82227 0.76816 -0.07375 0.08370 0.19263 1.17451 0.81392 0.78540 0.22170 0.86953 0.86227 0.76565 0.12567 0.05114 0.17083 1.17421 0.81403 0.74818 0.43176 0.91532 0.88680 0.86198 -0.05858 -0.09097 0.26851 1.17430 0.81405 0.76717 0.29025 0.84069 0.91307 0.83195 -0.07168 0.16523 0.20290 1.17437 0.81411 0.76442 0.55399 0.88525 0.92079 0.79429 0.14478 0.12694 0.22144 0.51475 0.24196 0.51475 0.24193 0.51228 0.22700 0.51228 0.22701 0.50891 0.23054 0.50890 0.23052 0.50991 0.21047 0.48715 0.17192 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N N C C C C C C C C H H H H H H H H -0.247855 -0.243705 0.002654 -0.400571 -0.004030 -0.453710 -0.363079 -0.513950 0.194673 0.159395 0.048756 0.072081 -0.400376 0.243296 0.243321 0.260710 0.260714 0.260554 0.260577 0.279617 0.340928 0.00000 -1.70958584e+00 1.17592436e+00 -3.35121211e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3453 2.9889 -0.0852 5.2747 -67.4620 -81.4153 -74.2893 1.3997 0.1469 0.0066 6.9269 -7.0264 0.0995 1.3997 0.1469 0.0066 -60.2416 33.3372 -1.1562 22.2039 4.2213 -1.4538 -3.9176 -1.2985 0.3796 0.2600 -2201.9356 -870.6684 -93.3137 -2.4017 -26.4090 29.4804 -1.4528 -22.8052 -1.7312 -378.5445 -358.2656 -142.9772 -0.1561 -5.2229 -0.0481 0 -603.1268599 4.923E-9 3.649E-4 5.1499511,-5.2239623,0.0740112,1.0406433,0.10923,0.0049366 C01 [X(C8H8N4O1)] -1.7095858 1.1759244 -0.0335121 @ 0.000271949 0.000761619 -0.000005104 0.000877592 -0.001437846 0.000003610 -0.000670501 0.000056384 -0.000014346 -0.000392554 0.000470742 -0.000006908 -0.000273814 -0.000265135 0.000006565 0.000419974 -0.000064275 0.000016112 -0.000528191 0.000227809 -0.000015624 0.000363338 0.000010638 0.000003689 -0.000073927 0.000883928 0.000002576 -0.000695862 0.000205030 0.000021059 0.000080475 -0.001163270 0.000002120 0.000618353 0.000384282 0.000002716 0.000002498 0.000095840 -0.000022742 -0.000058361 -0.000038452 -0.000030073 -0.000055998 -0.000037433 0.000022839 0.000051934 -0.000024990 0.000028066 0.000051457 -0.000026712 -0.000021563 -0.000031455 0.000051766 -0.000002011 -0.000034433 0.000054492 0.000009845 0.000006857 0.000036642 -0.000002137 0.000070668 -0.000181060 0.000001310 168.11179999999996 AuxInfo=1/0/N:6,8,7,13,11,9,12,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:21O1NN2NN2CCCC3C3C3C3C3HHHHHHHH/rB:;;;s4;;s2s6;s6;s2s3s8;s1s2;s10;s3s4s11;s5s11;s6;s6;s7;s7;s8;s8;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000276693 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8N4O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.11179999999996 0 1 AuxInfo=1/0/N:6,8,7,13,11,9,12,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:21O1NN2NN2CCCC3C3C3C3C3HHHHHHHH/rB:;;;s4;;s2s6;s6;s2s3s8;s1s2;s10;s3s4s11;s5s11;s6;s6;s7;s7;s8;s8;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28498.inp" -scrdir="/scratch/" chk=000276693-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 000276693 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001426 0.000365 0.002565 0.000973 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -6.503198e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 767.7350726437 146 344 146 46 46 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 21 21 21 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 0 168.11179999999996 AuxInfo=1/0/N:6,8,7,13,11,9,12,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:21O1NN2NN2CCCC3C3C3C3C3HHHHHHHH/rB:;;;s4;;s2s6;s6;s2s3s8;s1s2;s10;s3s4s11;s5s11;s6;s6;s7;s7;s8;s8;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356204 0.000000 4.249452 2.415414 0.000000 4.695609 4.022594 2.466544 0.000000 4.543211 4.595204 3.646502 1.401752 0.000000 4.360031 2.408281 3.740096 6.004982 6.838211 0.000000 2.860464 1.483446 3.683962 5.502726 6.051437 1.562331 0.000000 4.720298 2.380370 2.527961 4.969294 6.021300 1.561534 2.504930 0.000000 3.649251 1.390838 1.333818 3.583408 4.539692 2.443379 2.406254 1.513240 0.000000 1.265078 1.448573 2.990207 3.612995 3.742599 3.802114 2.553504 3.784145 2.521375 0.000000 2.458001 2.379141 2.517696 2.237660 2.309749 4.746585 3.783192 4.258786 2.761933 1.452052 0.000000 3.699216 2.662407 1.382378 1.377561 2.313164 4.647464 4.135863 3.714768 2.259272 2.488943 1.425799 0.000000 3.262464 3.794564 3.625433 2.186548 1.364412 6.175340 5.153111 5.646647 4.135789 2.660415 1.430130 2.273574 0.000000 4.953774 3.165017 4.441557 6.707365 7.543331 1.101819 2.204275 2.209753 3.201218 4.492354 5.463622 5.368943 6.875854 0.000000 4.953154 3.164280 4.440706 6.706353 7.542361 1.101824 2.204242 2.209755 3.200535 4.491521 5.462714 5.367977 6.874992 1.776153 0.000000 2.832949 2.120438 4.346373 5.985982 6.409444 2.240534 1.103149 3.271279 3.142652 2.830516 4.139901 4.661936 5.418595 2.383898 2.973070 0.000000 2.832488 2.120472 4.346859 5.986318 6.409715 2.240549 1.103156 3.272019 3.143148 2.830296 4.140020 4.662253 5.418793 2.972559 2.383838 1.776197 0.000000 5.424240 3.127850 2.849087 5.248521 6.381334 2.234005 3.272310 1.103746 2.152366 4.459627 4.800430 4.105509 6.130801 2.382839 2.970764 3.787383 4.183003 0.000000 5.424946 3.128242 2.848715 5.248343 6.381441 2.234097 3.273067 1.103748 2.152363 4.460084 4.800723 4.105419 6.131184 2.970304 2.382959 4.183023 3.789333 1.771168 0.000000 3.332265 4.470330 4.663042 3.221729 2.125987 6.878458 5.690945 6.526027 5.035898 3.138254 2.274775 3.338993 1.087640 7.555169 7.554384 5.837318 5.837456 7.048520 7.049073 0.000000 5.686332 4.799032 2.843892 1.018084 2.099475 6.562369 6.253026 5.355180 4.121074 4.563094 3.233704 2.157291 3.147457 7.240610 7.239577 6.780434 6.780823 5.512462 5.512055 4.131300 0.000000 C8H8N4O 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 0 168.11179999999996 AuxInfo=1/0/N:6,8,7,13,11,9,12,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,13.1/rA:21O1NN2NN2CCCC3C3C3C3C3HHHHHHHH/rB:;;;s4;;s2s6;s6;s2s3s8;s1s2;s10;s3s4s11;s5s11;s6;s6;s7;s7;s8;s8;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 1.7109466 0.6519588 0.4763101 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= 4465 NPrTT= 23302 LenC2= 4212 LenP2D= 15006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.45D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -602.910405164338 -602.220223757131 0.690181407207 -602.773824696297 -0.553600939166 -603.079584561332 -0.305759865035 -603.084504680645 -0.004920119314 -603.124713241553 -0.040208560907 -603.126177197489 -0.001463955936 -603.126695005450 -0.000517807961 -603.126777046875 -0.000082041425 -603.126790908612 -0.000013861737 -603.126792100925 -0.000001192313 -603.126859783053 -0.000067682128 -603.126859728416 0.000000054636 -603.126859968062 -0.000000239645 -603.126859996627 -0.000000028565 -603.126860022020 -0.000000025393 -603.126860023454 -0.000000001434 -603.126860023506 -0.000000000052 -603.126860023535 -0.000000000029 -603.126860024 19 6.004157363657e+02 -2.941475183501e+03 9.701975144677e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.97D-15 1.52D-09 XBig12= 3.25D+02 1.31D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 1.43D+02 2.44D+00. 63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 8.13D-01 9.84D-02. 63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 7.46D-04 3.52D-03. 51 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 2.60D-07 7.91D-05. 11 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 2.25D-11 8.24D-07. 2 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 4.33D-15 9.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 316 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.051 2.091 120.092 0.000 0.003 57.754 288.959 26.460 280.929 0.003 0.013 92.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT754.200S 2018-03-21T08:43:30.000+01:00 -18.74410 -14.07895 -14.07023 -14.03928 -14.01916 -10.01838 -10.00499 -9.98919 -9.95675 -9.93653 -9.93244 -9.92967 -9.92448 -0.97735 -0.96197 -0.92192 -0.85617 -0.76535 -0.75719 -0.71854 -0.68050 -0.62285 -0.58030 -0.57457 -0.56181 -0.51941 -0.47321 -0.46930 -0.45546 -0.42836 -0.41863 -0.39984 -0.39534 -0.39108 -0.37542 -0.35978 -0.35939 -0.34506 -0.33605 -0.31128 -0.26164 -0.25402 -0.24472 -0.24237 -0.21764 -0.20927 -0.07231 -0.05490 -0.01123 0.05052 0.05766 0.06348 0.08037 0.08556 0.10449 0.10605 0.11564 0.12390 0.13257 0.13828 0.15461 0.17547 0.19455 0.19469 0.19782 0.20710 0.22771 0.23348 0.25196 0.25757 0.25828 0.26963 0.26966 0.27863 0.29468 0.29971 0.31332 0.31495 0.31711 0.34713 0.34776 0.35666 0.36629 0.37486 0.38196 0.39712 0.41347 0.41490 0.42837 0.45762 0.46322 0.49486 0.49929 0.49980 0.53059 0.53296 0.53413 0.54691 0.56471 0.61303 0.61930 0.63623 0.67008 0.69532 0.71260 0.71340 0.76840 0.80795 0.81835 0.82761 0.86399 0.87449 0.90017 0.93288 0.94538 0.94861 0.98317 1.00304 1.00401 1.04274 1.06401 1.09030 1.10842 1.13201 1.17929 1.18409 1.20864 1.34694 1.37783 1.42769 1.47168 1.50020 1.70784 22.32011 22.43282 22.51402 22.56378 22.57112 22.59397 22.64782 22.69855 31.42232 31.47092 31.48254 31.53303 41.56247 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 O N N N N C C C C C C C C H H H H H H H H -0.247843 -0.243678 0.002653 -0.400576 -0.004032 -0.453710 -0.363073 -0.513949 0.194655 0.159380 0.048749 0.072078 -0.400371 0.243297 0.243321 0.260707 0.260711 0.260556 0.260581 0.279615 0.340930 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 N N N N C C C C C C C C -0.247843 -0.243678 0.002653 -0.059647 -0.004032 0.032907 0.158345 0.007188 0.194655 0.159380 0.048749 0.072078 -0.120755 0.00000 1.69583137e+00 -1.19612411e+00 1.55637431e-04 1.57051322e+02 2.09114418e+00 1.20091560e+02 3.41780001e-04 2.59190847e-03 5.77541639e+01 -108.7337 -12.0947 0.0007 0.0008 0.0008 8.4675 10.9246 102.9087 129.8715 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 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