Gaussian 09 GINC-KIMIK2035 CBGUSER 000265440 EM64L-G09RevD.01 5-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 184.10789999999997 0 1 AuxInfo=1/0/N:13,11,14,10,7,12,6,8,9,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:22O1O1ONNCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s1s5s6;s2s4s5;s7;s7;s3s10;s11;s12s13;s6;s4;s5;s10;s11;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30156.inp" -scrdir="/scratch/" chk=000265440.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 000265440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 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 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 3 3 4 4 4 5 5 5 6 6 6 7 7 10 10 11 11 12 13 13 14 8 9 12 22 6 9 16 8 9 17 7 8 15 10 11 12 18 13 19 14 14 20 21 1.1995 1.2045 1.3712 0.9902 1.4939 1.4238 1.0181 1.4212 1.4396 1.0169 1.5107 1.5544 1.1258 1.3968 1.4032 1.4049 1.0884 1.399 1.0884 1.4035 1.396 1.0915 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 9 8 8 9 4 4 4 7 7 8 6 6 10 1 1 5 2 2 4 7 7 12 7 7 13 3 3 10 11 11 14 12 12 13 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 9 16 16 9 17 17 7 8 15 8 15 15 10 11 11 5 6 6 4 5 5 12 18 18 13 19 19 10 14 14 14 20 20 13 21 21 112.3576 110.6168 117.9973 119.7506 112.5081 124.5747 122.8647 114.0266 103.5501 107.7532 111.2907 111.1417 108.6874 120.3503 119.0607 120.5884 125.0471 129.2196 105.7204 127.4807 125.7759 106.6573 118.1318 122.646 119.2171 119.9945 120.4153 119.5869 114.8956 122.7121 122.392 120.8216 119.6197 119.5587 118.0705 121.1822 120.7467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 9 9 9 16 16 16 6 6 16 16 9 9 17 17 8 8 17 17 4 4 8 8 15 15 4 4 7 7 15 15 6 6 11 11 6 6 10 10 7 7 18 18 7 7 19 19 3 3 10 10 11 11 20 20 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 14 7 8 15 7 8 15 2 5 2 5 1 6 1 6 2 4 2 4 10 11 10 11 10 11 1 5 1 5 1 5 12 18 12 18 13 19 13 19 3 14 3 14 14 20 14 20 13 21 13 21 12 21 12 21 178.8591 -1.2949 -111.2226 9.866 124.904 31.9517 153.0403 -91.9217 173.9143 -9.331 31.4737 -151.7716 -177.5022 1.2905 -0.0785 178.7141 -178.3034 4.8707 4.2221 -172.6037 46.1616 -134.119 -70.5201 109.1994 168.1887 -12.0918 172.1629 -6.5613 -64.9207 116.3551 57.7934 -120.9308 179.9549 0.7822 0.2398 -178.9329 -179.7501 -0.4094 -0.0314 179.3094 179.7009 -0.1457 -1.0972 179.0562 -0.2847 179.7084 -179.6309 0.3622 -179.9924 0.3113 -0.1578 -179.8541 0.3727 -179.9296 -179.6204 0.0773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4692 LenP2D= 16448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.13D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00348 0.00529 0.01207 0.01254 0.01513 0.02038 0.02066 0.02069 0.02074 0.02075 0.02097 0.02106 0.02123 0.02125 0.02479 0.04473 0.05346 0.05686 0.07059 0.13429 0.15188 0.15786 0.15951 0.15999 0.16004 0.16022 0.16341 0.20989 0.21576 0.22026 0.23490 0.23608 0.24359 0.24901 0.25053 0.25637 0.27477 0.30889 0.31387 0.31597 0.34657 0.34993 0.35005 0.35313 0.36901 0.38921 0.40099 0.41371 0.41856 0.44584 0.44842 0.45137 0.45568 0.45801 0.48151 0.50047 0.50751 0.89848 1.03948 RFO step: Lambda=-2.69833713D-08. 1 2 0.00035266 0.00000006 0.00000113 0.00000113 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 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 2.36179 2.36568 2.65417 1.86952 2.77485 2.62617 1.92346 2.63990 2.71019 1.92774 2.88810 2.95986 2.09481 2.66768 2.67765 2.66896 2.06807 2.66677 2.06963 2.67574 2.66856 2.06942 2.07425 1.93895 1.99165 2.17016 2.12133 1.98251 2.17414 2.12652 2.01102 1.77515 1.94401 1.96438 1.90060 1.86130 2.10524 2.08022 2.09728 2.22688 2.21397 1.84227 2.24943 2.20071 1.83304 2.08698 2.12019 2.07602 2.08931 2.09574 2.09803 2.03205 2.14319 2.10795 2.10598 2.09264 2.08456 2.07885 2.10398 2.10036 3.12098 -0.02102 -2.11859 0.01145 1.98863 1.01281 -3.14033 -1.16315 -3.14137 -0.00228 0.01010 -3.13401 -3.11365 0.01659 0.02187 -3.13108 3.12949 -0.00968 -0.00621 3.13780 0.48869 -2.68506 -1.53603 1.57341 2.68712 -0.48663 3.11421 -0.01614 -1.00707 2.14577 1.07598 -2.05437 3.11100 -0.03086 0.00188 -3.13999 -3.10611 0.02034 0.00348 3.12993 3.13748 -0.00372 -0.00385 3.13814 -0.00710 3.13849 -3.13353 0.01205 -3.14100 -0.00118 0.00017 3.13999 0.00527 -3.13455 -3.14030 0.00306 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00014 -0.00006 -0.00010 0.00008 -0.00003 0.00002 -0.00004 0.00004 -0.00004 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00004 0.00004 -0.00003 0.00002 -0.00002 -0.00006 0.00006 -0.00001 0.00000 0.00001 0.00004 -0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00006 -0.00009 0.00003 0.00007 -0.00012 0.00004 -0.00005 0.00010 -0.00005 0.00001 -0.00001 0.00000 -0.00005 -0.00002 0.00007 0.00000 0.00000 -0.00001 -0.00005 0.00004 0.00001 -0.00007 -0.00004 0.00015 0.00008 0.00012 -0.00011 -0.00017 -0.00014 0.00002 -0.00005 0.00027 0.00019 0.00017 0.00006 -0.00017 -0.00028 -0.00008 -0.00001 0.00025 0.00031 0.00049 0.00048 0.00053 0.00051 0.00054 0.00052 -0.00019 -0.00008 -0.00022 -0.00011 -0.00024 -0.00013 -0.00001 -0.00005 0.00001 -0.00003 0.00003 -0.00004 0.00001 -0.00006 0.00001 -0.00002 0.00005 0.00002 -0.00002 -0.00002 0.00005 0.00004 -0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00005 0.00001 0.00006 -0.00001 0.00013 0.00001 0.00001 0.00002 -0.00006 0.00000 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00002 0.00012 -0.00014 -0.00006 0.00001 -0.00003 -0.00006 0.00004 0.00011 0.00001 -0.00002 0.00001 0.00009 -0.00008 -0.00001 0.00008 -0.00005 -0.00004 -0.00001 0.00009 -0.00008 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00021 0.00007 -0.00003 0.00009 -0.00012 -0.00022 -0.00009 0.00009 0.00012 0.00027 0.00030 0.00003 0.00015 -0.00027 -0.00015 -0.00014 -0.00016 0.00015 0.00012 -0.00010 0.00005 -0.00002 0.00012 -0.00015 -0.00001 0.00005 -0.00007 -0.00005 -0.00017 0.00003 -0.00009 0.00010 0.00015 -0.00005 0.00000 -0.00024 -0.00008 -0.00010 0.00007 -0.00013 0.00014 -0.00018 0.00009 0.00015 0.00011 -0.00002 -0.00005 0.00020 0.00016 -0.00009 -0.00013 -0.00006 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00013 0.00000 -0.00010 0.00021 -0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00000 0.00003 -0.00001 -0.00003 -0.00001 -0.00004 0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00018 -0.00015 -0.00007 0.00002 0.00001 -0.00012 0.00004 0.00013 0.00000 -0.00002 0.00003 0.00015 -0.00017 0.00002 0.00015 -0.00016 0.00001 -0.00007 0.00019 -0.00012 0.00001 -0.00001 0.00001 -0.00010 0.00002 0.00008 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00025 0.00021 0.00005 0.00021 -0.00022 -0.00039 -0.00023 0.00011 0.00007 0.00053 0.00049 0.00020 0.00020 -0.00043 -0.00043 -0.00021 -0.00017 0.00040 0.00044 0.00039 0.00052 0.00051 0.00063 0.00039 0.00052 -0.00014 -0.00014 -0.00028 -0.00028 -0.00021 -0.00021 0.00009 0.00010 -0.00004 -0.00002 -0.00022 -0.00012 -0.00009 0.00001 -0.00012 0.00012 -0.00013 0.00011 0.00013 0.00009 0.00003 -0.00001 0.00018 0.00012 -0.00008 -0.00014 -0.00005 0.00001 -0.00001 0.00005 2.36179 2.36568 2.65418 1.86952 2.77490 2.62605 1.92345 2.63979 2.71039 1.92773 2.88813 2.95985 2.09479 2.66764 2.67765 2.66900 2.06806 2.66674 2.06962 2.67570 2.66859 2.06942 2.07422 1.93895 1.99164 2.17017 2.12132 1.98247 2.17432 2.12638 2.01095 1.77516 1.94402 1.96426 1.90063 1.86143 2.10523 2.08020 2.09731 2.22703 2.21380 1.84229 2.24959 2.20055 1.83304 2.08691 2.12038 2.07590 2.08931 2.09573 2.09804 2.03195 2.14321 2.10803 2.10598 2.09264 2.08456 2.07880 2.10403 2.10036 3.12098 -0.02126 -2.11838 0.01149 1.98884 1.01259 -3.14073 -1.16338 -3.14126 -0.00222 0.01063 -3.13351 -3.11344 0.01679 0.02143 -3.13151 3.12928 -0.00986 -0.00581 3.13824 0.48908 -2.68454 -1.53552 1.57405 2.68751 -0.48611 3.11407 -0.01628 -1.00735 2.14549 1.07577 -2.05458 3.11110 -0.03076 0.00184 -3.14001 -3.10633 0.02023 0.00339 3.12994 3.13736 -0.00360 -0.00398 3.13825 -0.00697 3.13858 -3.13350 0.01204 -3.14082 -0.00107 0.00009 3.13985 0.00522 -3.13454 -3.14031 0.00312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000011 0.001336 0.000353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.765860e-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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 10 10 11 11 12 13 13 14 8 9 12 22 6 9 16 8 9 17 7 8 15 10 11 12 18 13 19 14 14 20 21 1.2498 1.2519 1.4045 0.9893 1.4684 1.3897 1.0178 1.397 1.4342 1.0201 1.5283 1.5663 1.1085 1.4117 1.417 1.4124 1.0944 1.4112 1.0952 1.4159 1.4121 1.0951 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 12 6 6 9 8 8 9 4 4 4 7 7 8 6 6 10 1 1 5 2 2 4 7 7 12 7 7 13 3 3 10 11 11 14 12 12 13 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 9 16 16 9 17 17 7 8 15 8 15 15 10 11 11 5 6 6 4 5 5 12 18 18 13 19 19 10 14 14 14 20 20 13 21 21 111.0936 114.1133 124.341 121.543 113.5894 124.5689 121.8408 115.2228 101.7083 111.3834 112.5506 108.8962 106.6448 120.6211 119.1879 120.1652 127.5909 126.8513 105.5543 128.883 126.0916 105.0252 119.5751 121.4779 118.947 119.7084 120.0773 120.2085 116.4276 122.7955 120.7768 120.6638 119.8994 119.4363 119.1094 120.549 120.3416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 22 22 9 9 9 16 16 16 6 6 16 16 9 9 17 17 8 8 17 17 4 4 8 8 15 15 4 4 7 7 15 15 6 6 11 11 6 6 10 10 7 7 18 18 7 7 19 19 3 3 10 10 11 11 20 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 12 12 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 14 7 8 15 7 8 15 2 5 2 5 1 6 1 6 2 4 2 4 10 11 10 11 10 11 1 5 1 5 1 5 12 18 12 18 13 19 13 19 3 14 3 14 14 20 14 20 13 21 13 21 12 21 12 178.8189 -1.2042 -121.3864 0.6558 113.9403 58.0298 -179.9279 -66.6434 -179.987 -0.1309 0.5785 -179.5654 -178.3987 0.9507 1.2529 -179.3977 179.3065 -0.5549 -0.3558 179.7828 27.9998 -153.8425 -88.0078 90.15 153.9606 -27.8816 178.4312 -0.9246 -57.7009 122.9433 61.6493 -117.7065 178.2473 -1.7684 0.1076 -179.9081 -177.967 1.1656 0.1993 179.3319 179.7643 -0.2131 -0.2204 179.8022 -0.4069 179.822 -179.5383 0.6906 -179.9661 -0.0678 0.0099 179.9081 0.3019 -179.5966 -179.926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10789999999997 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AuxInfo=1/0/N:13,11,14,10,7,12,6,8,9,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:22O1O1ONNCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s1s5s6;s2s4s5;s7;s7;s3s10;s11;s12s13;s6;s4;s5;s10;s11;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.719927 0.000000 6.149902 6.457077 0.000000 3.574143 2.383828 5.133638 0.000000 2.375639 2.395674 6.037684 2.240876 0.000000 2.522566 3.614020 4.948049 1.468388 2.361837 0.000000 3.147259 4.681100 3.695080 2.530726 3.500740 1.528318 0.000000 1.249805 3.564944 5.637288 2.354332 1.396973 1.566293 2.573920 0.000000 3.575102 1.251866 5.801727 1.389711 1.434169 2.398923 3.545351 2.368943 0.000000 4.064247 4.698769 2.394410 2.940309 3.951988 2.554694 1.411677 3.399620 3.779508 0.000000 3.534721 6.016350 4.223826 3.786715 4.598036 2.540803 1.416950 3.403600 4.833314 2.451700 0.000000 5.068800 6.043548 1.404527 4.335480 5.277807 3.847617 2.440431 4.628704 5.174813 1.412355 2.820777 0.000000 4.654663 7.110890 3.745677 4.946860 5.773359 3.839316 2.445639 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3.438662 5.437519 6.960309 3.920774 2.175170 3.429985 1.095089 2.171026 4.733332 6.150092 7.468299 5.014876 2.508147 0.000000 6.314972 8.152183 2.744711 6.249154 7.120225 5.459107 3.931308 6.205402 7.191112 3.454199 3.447750 2.188526 2.182883 1.097647 5.911338 6.347415 7.875334 4.344806 4.351183 2.504819 0.000000 6.864150 7.445139 0.989308 6.066960 6.947876 5.778665 4.422825 6.460947 6.770467 3.239442 4.702897 1.987857 3.940738 2.541690 6.547847 6.054164 7.614458 3.558123 5.784370 4.665192 2.387577 0.000000 1.1946340 0.4467167 0.3674732 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= 155 155 155 155 155 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4666 LenP2D= 16340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.77D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -681.802596864088 -681.623322858324 0.179274005764 -682.021497643875 -0.398174785551 -682.102828788554 -0.081331144678 -682.111526220192 -0.008697431638 -682.115014216365 -0.003487996173 -682.115286952312 -0.000272735947 -682.115301492243 -0.000014539931 -682.115304584475 -0.000003092232 -682.115400124225 -0.000095539750 -682.115400081387 0.000000042838 -682.115400321815 -0.000000240428 -682.115400367095 -0.000000045281 -682.115400386210 -0.000000019115 -682.115400387237 -0.000000001027 -682.115400387278 -0.000000000040 -682.115400387281 -0.000000000003 -682.115400387270 0.000000000010 -682.115400387 18 6.795716820665e+02 -3.295373632026e+03 1.083227363114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79038525e+00 -1.83833816e-01 4.68566153e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.018370823 -0.055227407 -0.050232297 0.040710516 0.057283468 0.009877891 -0.009855645 0.023732453 -0.009563257 -0.001991140 -0.003819101 -0.028328101 -0.014995184 -0.003628216 0.018050660 0.012008593 -0.006732150 0.015516420 0.006613874 -0.006972405 0.004785128 0.029707836 0.054901888 0.043192198 -0.035399627 -0.053703335 -0.002400107 -0.003481939 -0.000467728 -0.000092701 -0.001074076 -0.006611465 0.002354433 0.005584616 -0.001003408 0.000678843 -0.007228551 -0.009776855 0.002874311 0.000850966 -0.000063132 -0.000152717 -0.004700854 0.007167963 -0.010164780 0.003693523 0.003143786 0.004579657 0.001436556 0.001108958 -0.001841771 0.002009562 0.003330103 -0.000682155 0.002425061 -0.003590097 0.001745390 -0.001929765 -0.001681631 0.000749453 -0.007478333 0.002474079 -0.000957421 0.001464834 0.000134233 0.000010919 0.057283468 0.019118678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -682.129361763998 -682.129382274184 -0.000020510186 -682.129382071314 0.000000202870 -682.129382374448 -0.000000303133 -682.129382395916 -0.000000021468 -682.129382405089 -0.000000009173 -682.129382405366 -0.000000000277 -682.129382405391 -0.000000000025 -682.129382405405 -0.000000000014 -682.129382405 9 6.790200145991e+02 -3.274395704420e+03 1.073109960192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 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 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 -18.804550 -18.769171 -18.757728 -14.060357 -14.048283 -10.052123 -10.035456 -9.983081 -9.982122 -9.938717 -9.924331 -9.923413 -9.917806 -9.915944 -0.997811 -0.982820 -0.972774 -0.910141 -0.842901 -0.793249 -0.723276 -0.690651 -0.664211 -0.609968 -0.590469 -0.570748 -0.560732 -0.506115 -0.483865 -0.471517 -0.460369 -0.454575 -0.424190 -0.422019 -0.396821 -0.387026 -0.382868 -0.374588 -0.367719 -0.358716 -0.347011 -0.336815 -0.309962 -0.303181 -0.258817 -0.255793 -0.244568 -0.235187 -0.224584 -0.211326 -0.068863 -0.056514 -0.041151 -0.000094 0.022338 0.042285 0.068246 0.076580 0.080676 0.101112 0.105995 0.118851 0.120249 0.140880 0.144953 0.149813 0.161225 0.190388 0.198773 0.202662 0.216238 0.220869 0.238454 0.253069 0.262384 0.270602 0.283111 0.298055 0.301964 0.311846 0.324947 0.331545 0.339508 0.344601 0.356696 0.363959 0.367146 0.376078 0.387694 0.393213 0.402051 0.412287 0.427340 0.443150 0.444757 0.468232 0.482057 0.493702 0.504082 0.516770 0.533215 0.550048 0.572347 0.599544 0.606549 0.627922 0.644211 0.659692 0.675434 0.696198 0.700194 0.715617 0.751577 0.763826 0.778649 0.784015 0.802586 0.805746 0.842953 0.854859 0.864051 0.882059 0.912322 0.913815 0.933562 0.969831 0.989026 1.000012 1.042899 1.062289 1.090734 1.134546 1.167893 1.196484 1.241655 1.319092 1.358359 1.439515 1.462720 1.625468 1.668479 1.707773 22.255418 22.364764 22.432955 22.524287 22.540332 22.609254 22.642582 22.685005 22.763305 31.423254 31.483751 41.505864 41.519972 41.526730 29.116879 29.117184 29.117670 22.043620 22.045168 15.959364 15.957309 15.957067 15.956981 15.955291 15.955820 15.955025 15.953389 15.954780 2.239467 2.581387 2.635570 2.276091 2.066411 1.581609 1.704038 1.686885 1.770840 1.563197 1.775482 1.665315 1.547234 1.493683 1.547240 1.643115 1.330356 1.350953 1.513774 1.555702 1.334727 2.232701 1.533981 2.251997 1.461462 1.667757 1.713980 1.566720 1.904205 1.527333 2.137645 1.909066 1.944680 1.850378 2.251201 1.648281 2.106484 1.508637 1.678014 2.357333 1.481397 1.522533 1.472677 1.741344 1.502980 1.376538 1.619133 1.401675 1.623080 1.396127 1.717870 1.904758 1.703757 2.097990 1.761598 1.495255 1.509169 1.465127 1.813892 1.408692 1.400007 1.446326 1.492620 1.215639 1.560334 1.802204 1.545775 1.972781 1.813626 2.184743 1.619719 2.180811 2.282351 1.987360 1.974767 1.617116 2.000437 1.869992 1.989916 1.755619 2.279851 2.205342 3.105980 2.629211 2.397970 2.028181 2.643091 2.110396 2.067808 2.383369 3.253353 2.138439 2.140793 2.337746 2.465368 2.562041 2.646080 2.477287 2.439803 2.652562 2.634318 2.803767 2.605093 2.784169 2.984641 2.744926 2.740806 2.923191 2.757294 2.858446 2.971867 2.853376 3.067107 2.817976 2.749537 2.885076 2.926251 2.605682 2.924360 2.770636 2.716384 2.774861 3.592886 2.902470 3.784744 5.106908 5.121815 5.074711 57.409289 57.396781 57.401369 57.405209 57.407808 57.401358 57.388937 57.399145 57.383304 80.073375 80.077097 105.845869 105.846925 105.843839 6.790200145991D+02 PT1450S Mon Mar 5 05:22:45 2018 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 O O O N N C C C C C C C C C H H H H H H H H -0.150026 -0.180460 -0.425864 -0.377273 -0.427577 -0.377470 0.586068 0.182904 0.164193 -0.520073 -0.478285 0.321714 -0.172874 -0.433457 0.269640 0.321938 0.347680 0.279710 0.242987 0.232027 0.234385 0.360112 0.00000 -10.05212 -10.03546 -9.98308 -9.98212 -9.93872 -9.92433 -9.92341 -9.91781 -9.91594 -0.99781 -0.98282 -0.97277 -0.91014 -0.84290 -0.79325 -0.72328 -0.69065 -0.66421 -0.60997 -0.59047 -0.57075 -0.56073 -0.50612 -0.48387 -0.47152 -0.46037 -0.45458 -0.42419 -0.42202 -0.39682 -0.38703 -0.38287 -0.37459 -0.36772 -0.35872 -0.34701 -0.33681 -0.30996 -0.30318 -0.25882 -0.25579 -0.24457 -0.23519 -0.22458 -0.21133 -0.06886 -0.05651 -0.04115 -0.00009 0.02234 0.04229 0.06825 0.07658 0.08068 0.10111 0.10600 0.11885 0.12025 0.14088 0.14495 0.14981 0.16123 0.19039 0.19877 0.20266 0.21624 0.22087 0.23845 0.25307 0.26238 0.27060 0.28311 0.29806 0.30196 0.31185 0.32495 0.33155 0.33951 0.34460 0.35670 0.36396 0.36715 0.37608 0.38769 0.39321 0.40205 0.41229 0.42734 0.44315 0.44476 0.46823 0.48206 0.49370 0.50408 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13254 0.85914 0.98009 0.84437 1.18817 1.04560 1.13836 0.40012 0.27362 0.33271 1.13253 0.85918 0.97766 0.84090 1.08360 1.06211 1.23385 0.31500 0.29817 0.42287 1.13231 0.85944 0.94893 0.89940 1.07204 1.08945 1.29268 0.27507 0.35531 0.50993 1.15909 0.83124 0.81592 0.72812 1.04151 1.04782 1.04223 0.24408 0.24425 0.26459 1.15917 0.83110 0.83205 0.70828 1.05181 1.03688 1.03258 0.26209 0.20973 0.27388 1.17431 0.81401 0.72920 0.67516 0.88074 0.84278 0.89475 0.05206 0.08987 0.15133 1.17440 0.81398 0.75645 0.38506 0.87565 0.91859 0.79042 -0.17583 -0.24936 0.17561 1.17457 0.81412 0.79246 0.24116 0.80567 0.81395 0.85375 0.11434 0.09072 0.11744 1.17449 0.81443 0.79313 0.11855 0.84129 0.83212 0.82171 0.12296 0.10242 0.19417 1.17430 0.81402 0.74473 0.57243 0.91151 0.93043 0.79973 0.14109 0.17518 0.23964 1.17435 0.81410 0.74818 0.56502 0.90984 0.92197 0.79331 0.07104 0.17788 0.25204 1.17448 0.81401 0.77725 0.31079 0.94847 0.77764 0.79842 -0.08034 -0.01340 0.18412 1.17442 0.81414 0.75751 0.51437 0.92762 0.91462 0.75971 0.04350 0.05807 0.22067 1.17433 0.81416 0.74510 0.54875 0.91885 0.90080 0.81323 0.14385 0.08210 0.26291 0.50911 0.22075 0.48625 0.17849 0.48169 0.16545 0.50898 0.21636 0.51446 0.24554 0.51525 0.25543 0.51266 0.26234 0.48396 0.15815 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 O O O N N C C C C C C C C C H H H H H H H H -0.194734 -0.225861 -0.434558 -0.418872 -0.397561 -0.304190 0.535025 0.181829 0.184737 -0.503070 -0.427726 0.308568 -0.184624 -0.404078 0.270135 0.335256 0.352857 0.274661 0.240001 0.229318 0.225004 0.357883 0.00000 -1.55652039e+00 -2.75342676e-01 6.90258929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9563 -0.6999 1.7545 4.3841 -71.5481 -89.0353 -79.1950 -8.8950 -0.2739 -6.5271 8.3781 -9.1092 0.7311 -8.8950 -0.2739 -6.5271 -121.3827 -2.6711 -1.8109 -35.9231 -15.3166 -35.6844 20.3733 12.4350 15.1313 0.2467 -2398.5352 -914.9373 -288.2420 -256.3963 -9.3632 12.8500 -64.7528 34.2555 -19.8696 -585.2198 -467.5804 -207.8697 -51.3991 28.5481 13.7396 0 -682.1293824 9.055E-9 2.37E-5 6.2288851,-6.7724552,0.5435702,-6.6132029,-0.2036099,-4.8527336 C01 [X(C9H8N2O3)] -1.5565204 -0.2753427 0.6902589 @ -0.000012720 0.000004381 0.000025375 -0.000000844 -0.000019520 -0.000019914 0.000002301 0.000003566 0.000003531 0.000026038 0.000013770 -0.000023102 -0.000038843 -0.000063679 -0.000060012 0.000005070 -0.000041159 0.000014348 -0.000015833 0.000018183 -0.000016260 0.000034080 0.000023999 -0.000025776 -0.000022444 0.000066020 0.000093105 0.000042253 -0.000003791 0.000008391 -0.000008114 -0.000007446 -0.000000765 -0.000022709 -0.000030506 -0.000014190 0.000015425 -0.000010668 0.000012437 -0.000011369 0.000024431 -0.000007113 -0.000001689 0.000009792 0.000003621 -0.000002206 0.000006416 -0.000002159 0.000014394 0.000012485 0.000014909 -0.000014834 0.000006339 -0.000006757 0.000001712 0.000002250 0.000002185 0.000001474 -0.000002687 0.000002869 0.000006503 -0.000006971 0.000000877 0.000002358 -0.000005207 -0.000005601 184.10789999999997 AuxInfo=1/0/N:13,11,14,10,7,12,6,8,9,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:22O1O1ONNCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s1s5s6;s2s4s5;s7;s7;s3s10;s11;s12s13;s6;s4;s5;s10;s11;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000265440 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:13,11,14,10,7,12,6,8,9,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:22O1O1ONNCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s1s5s6;s2s4s5;s7;s7;s3s10;s11;s12s13;s6;s4;s5;s10;s11;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30790.inp" -scrdir="/scratch/" chk=000265440-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 000265440 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 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 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| 0.000177 0.000036 0.004053 0.001583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.535222e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.1363733474 156 368 156 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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 0 184.10789999999997 AuxInfo=1/0/N:13,11,14,10,7,12,6,8,9,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:22O1O1ONNCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s1s5s6;s2s4s5;s7;s7;s3s10;s11;s12s13;s6;s4;s5;s10;s11;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.719927 0.000000 6.149902 6.457077 0.000000 3.574142 2.383828 5.133637 0.000000 2.375639 2.395674 6.037683 2.240875 0.000000 2.522566 3.614020 4.948049 1.468388 2.361837 0.000000 3.147258 4.681100 3.695080 2.530725 3.500740 1.528318 0.000000 1.249804 3.564944 5.637287 2.354332 1.396973 1.566292 2.573919 0.000000 3.575102 1.251866 5.801727 1.389711 1.434169 2.398923 3.545351 2.368943 0.000000 4.064247 4.698768 2.394409 2.940309 3.951988 2.554694 1.411677 3.399620 3.779508 0.000000 3.534721 6.016350 4.223825 3.786715 4.598036 2.540803 1.416950 3.403600 4.833314 2.451701 0.000000 5.068799 6.043548 1.404528 4.335480 5.277807 3.847617 2.440431 4.628704 5.174813 1.412356 2.820776 0.000000 4.654663 7.110891 3.745677 4.946861 5.773359 3.839316 2.445640 4.630109 5.983644 2.825687 1.411192 2.438128 0.000000 5.328065 7.135112 2.476277 5.179657 6.070130 4.361491 2.833664 5.146641 6.137698 2.458908 2.453214 1.415941 1.412141 0.000000 2.837968 4.271291 5.781175 2.138215 3.060848 1.108525 2.159148 2.162584 3.113225 3.414443 2.642810 4.575611 4.037328 4.835354 0.000000 4.542156 2.710154 5.133728 1.017849 3.215042 2.208718 2.940113 3.347851 2.108860 3.154386 4.142188 4.443259 5.189982 5.324556 2.659046 0.000000 2.742384 2.713672 6.717732 3.212461 1.020117 3.355171 4.421979 2.146937 2.154331 4.787531 5.466292 6.050488 6.595524 6.858727 4.000625 4.145689 0.000000 4.355918 3.936872 2.584627 2.635859 3.634816 2.788078 2.191781 3.489355 3.224457 1.094377 3.452889 2.165317 3.919819 3.440586 3.785992 2.791985 4.406231 0.000000 3.407031 6.352211 5.318836 4.111643 4.773778 2.738663 2.182355 3.466955 5.129537 3.443506 1.095199 3.915941 2.178576 3.444701 2.421402 4.524439 5.612867 4.360949 0.000000 5.287602 8.118345 4.640187 5.908303 6.670559 4.714385 3.438662 5.437518 6.960309 3.920774 2.175170 3.429984 1.095089 2.171027 4.733332 6.150092 7.468299 5.014876 2.508147 0.000000 6.314972 8.152183 2.744711 6.249155 7.120225 5.459107 3.931308 6.205402 7.191112 3.454200 3.447750 2.188526 2.182884 1.097648 5.911339 6.347415 7.875334 4.344806 4.351183 2.504820 0.000000 6.864150 7.445139 0.989308 6.066961 6.947876 5.778665 4.422825 6.460947 6.770468 3.239442 4.702896 1.987857 3.940737 2.541689 6.547847 6.054165 7.614458 3.558122 5.784369 4.665191 2.387576 0.000000 C9H8N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:13,11,14,10,7,12,6,8,9,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,13.1,14.1/rA:22O1O1ONNCC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s1s5s6;s2s4s5;s7;s7;s3s10;s11;s12s13;s6;s4;s5;s10;s11;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1946341 0.4467167 0.3674732 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= 5050 NPrTT= 26424 LenC2= 4666 LenP2D= 16340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 7.77D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -681.811052559551 -681.526909057168 0.284143502383 -682.010255861142 -0.483346803974 -682.117412346718 -0.107156485576 -682.125193558344 -0.007781211626 -682.128914360319 -0.003720801975 -682.129286737938 -0.000372377619 -682.129311268802 -0.000024530864 -682.129319369711 -0.000008100908 -682.129372244064 -0.000052874354 -682.129371449240 0.000000794824 -682.129372524149 -0.000001074909 -682.129372518715 0.000000005435 -682.129372550407 -0.000000031692 -682.129372552663 -0.000000002256 -682.129372552785 -0.000000000122 -682.129372552797 -0.000000000011 -682.129372552788 0.000000000009 -682.129372553 18 6.790200902600e+02 -3.274395881511e+03 1.073110045351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929937. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.68D-15 1.45D-09 XBig12= 2.67D+02 8.81D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.68D-15 1.45D-09 XBig12= 8.07D+01 1.36D+00. 66 vectors produced by pass 2 Test12= 7.68D-15 1.45D-09 XBig12= 5.10D-01 8.04D-02. 66 vectors produced by pass 3 Test12= 7.68D-15 1.45D-09 XBig12= 3.71D-04 1.75D-03. 54 vectors produced by pass 4 Test12= 7.68D-15 1.45D-09 XBig12= 1.08D-07 2.77D-05. 11 vectors produced by pass 5 Test12= 7.68D-15 1.45D-09 XBig12= 1.11D-11 4.10D-07. 3 vectors produced by pass 6 Test12= 7.68D-15 1.45D-09 XBig12= 2.76D-15 5.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 332 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.340 -12.049 124.286 0.928 5.967 72.378 257.270 -39.379 276.786 7.036 17.759 126.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT913S Mon Mar 5 05:26:39 2018 -18.80455 -18.76917 -18.75773 -14.06036 -14.04828 -10.05212 -10.03546 -9.98308 -9.98212 -9.93871 -9.92433 -9.92341 -9.91780 -9.91594 -0.99781 -0.98282 -0.97278 -0.91014 -0.84290 -0.79325 -0.72327 -0.69065 -0.66421 -0.60997 -0.59047 -0.57075 -0.56073 -0.50611 -0.48386 -0.47152 -0.46037 -0.45458 -0.42419 -0.42202 -0.39682 -0.38703 -0.38287 -0.37459 -0.36772 -0.35872 -0.34701 -0.33681 -0.30996 -0.30318 -0.25882 -0.25579 -0.24457 -0.23519 -0.22459 -0.21132 -0.06887 -0.05651 -0.04115 -0.00010 0.02234 0.04229 0.06825 0.07658 0.08067 0.10111 0.10600 0.11886 0.12025 0.14088 0.14495 0.14981 0.16123 0.19039 0.19878 0.20264 0.21627 0.22087 0.23846 0.25306 0.26238 0.27061 0.28310 0.29804 0.30194 0.31188 0.32495 0.33154 0.33949 0.34462 0.35668 0.36396 0.36714 0.37606 0.38771 0.39320 0.40205 0.41227 0.42734 0.44316 0.44477 0.46823 0.48206 0.49370 0.50410 0.51677 0.53322 0.55004 0.57235 0.59953 0.60655 0.62790 0.64420 0.65970 0.67546 0.69619 0.70019 0.71565 0.75158 0.76383 0.77866 0.78402 0.80257 0.80574 0.84295 0.85487 0.86405 0.88206 0.91232 0.91380 0.93356 0.96983 0.98903 0.99998 1.04290 1.06227 1.09074 1.13455 1.16787 1.19648 1.24165 1.31911 1.35835 1.43951 1.46273 1.62544 1.66844 1.70777 22.25542 22.36476 22.43296 22.52429 22.54033 22.60925 22.64258 22.68501 22.76331 31.42325 31.48375 41.50587 41.51997 41.52673 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 O O O N N C C C C C C C C C H H H H H H H H -0.194721 -0.225835 -0.434563 -0.418908 -0.397538 -0.304127 0.535048 0.181814 0.184697 -0.503014 -0.427729 0.308552 -0.184635 -0.404049 0.270132 0.335255 0.352855 0.274599 0.239979 0.229317 0.224987 0.357883 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 O O O N N C C C C C C C C C -0.194721 -0.225835 -0.076680 -0.083653 -0.044683 -0.033995 0.535048 0.181814 0.184697 -0.228414 -0.187750 0.308552 0.044682 -0.179062 0.00000 1.55933844e+00 -2.85169578e-01 -6.79519155e-01 1.49339775e+02 -1.20486981e+01 1.24285781e+02 9.27715270e-01 5.96656467e+00 7.23779567e+01 -4.6013 -0.0008 -0.0007 -0.0006 2.3962 10.4785 26.0688 56.6357 83.1181 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 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