Gaussian 09 GINC-KIMIK2077 CBGUSER 000070810 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11589999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,9,5,6,4,7,8,3,1,2/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1,13.1,14.1/rA:22O1O1O1CC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s3s4;s5;s6;s10;s11s12;s9;s4;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10349.inp" -scrdir="/scratch/" chk=000070810.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070810 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 4 4 4 4 5 5 5 6 6 9 10 10 11 11 12 12 13 14 14 14 7 8 9 7 8 9 15 6 7 10 8 11 14 12 16 13 17 13 18 19 20 21 22 1.2165 1.2167 1.23 1.518 1.5182 1.4904 1.0964 1.3915 1.4635 1.3813 1.4636 1.3812 1.5048 1.3976 1.084 1.3976 1.084 1.4083 1.0869 1.0869 1.0926 1.0927 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 9 6 6 7 5 5 8 1 1 4 2 2 4 3 3 4 5 5 12 6 6 13 10 10 13 11 11 12 9 9 9 20 20 21 4 4 4 4 4 4 5 5 5 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 14 14 14 8 9 15 9 15 15 7 10 10 8 11 11 4 5 5 4 6 6 4 14 14 12 16 16 13 17 17 13 18 18 12 19 19 20 21 22 21 22 22 103.603 113.9074 106.5729 113.8406 108.0779 110.3279 109.8712 121.7052 128.4218 109.8577 121.714 128.4263 127.162 124.557 108.2808 127.153 124.5679 108.2788 121.6336 121.6384 116.7278 117.3964 121.8787 120.7248 117.3955 121.8767 120.7278 120.8949 119.6732 119.4318 120.8938 119.6769 119.4293 109.8154 109.6327 109.6155 110.2311 108.7357 108.7884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 15 15 7 7 9 9 15 15 7 7 8 8 15 15 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 3 3 3 4 4 4 5 5 16 16 6 6 17 17 10 10 18 18 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 1 5 1 5 1 5 2 6 2 6 2 6 3 14 3 14 3 14 8 11 8 11 1 4 1 4 12 16 12 16 2 4 2 4 13 17 13 17 20 21 22 20 21 22 13 18 13 18 12 19 12 19 11 19 11 19 -176.7155 3.1522 59.0796 -121.0528 -62.817 117.0506 176.6444 -3.1573 -59.1071 121.0912 63.8333 -115.9684 29.364 -150.7361 -89.1358 90.7641 149.1624 -30.9376 -0.0088 -179.5424 179.5352 0.0016 177.8052 -2.0668 -1.6996 178.4285 0.1155 -179.8573 179.568 -0.4048 -177.7275 2.0806 1.766 -178.4259 -0.1134 179.8438 -179.5534 0.4038 120.5211 -118.2273 1.1234 -59.3789 61.8727 -178.7766 -0.1197 179.9697 179.8534 -0.0572 0.1072 -179.97 -179.8505 0.0722 0.0091 -179.9139 179.9199 -0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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= 4723 LenP2D= 16648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.52D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00484 0.00865 0.01227 0.01821 0.01957 0.02032 0.02073 0.02077 0.02224 0.02234 0.02240 0.02797 0.02809 0.03006 0.05130 0.05735 0.06835 0.07072 0.07500 0.13473 0.15504 0.15993 0.16000 0.16000 0.16007 0.16097 0.16339 0.21151 0.22000 0.22624 0.23727 0.24449 0.24618 0.24956 0.24974 0.25111 0.28142 0.29140 0.31181 0.32405 0.34051 0.34359 0.34433 0.34519 0.34808 0.35172 0.35181 0.35513 0.35520 0.37437 0.40357 0.42903 0.44721 0.46643 0.47837 0.50078 0.86725 0.91527 0.97179 RFO step: Lambda=-2.40013814D-07. 1 2 3 0.00131954 0.00000236 0.00000000 0.00000222 0.00000013 0.00000013 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 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 2.37003 2.37598 2.36846 2.92004 2.93861 2.94447 2.08780 2.68270 2.82267 2.66405 2.81673 2.66602 2.86234 2.67154 2.06797 2.67074 2.06821 2.69010 2.06999 2.06992 2.09241 2.09159 2.07974 1.82171 1.97107 1.95494 1.90161 1.92431 1.88911 1.92067 2.11317 2.24921 1.92546 2.11555 2.24212 2.19458 2.21337 1.87497 2.19258 2.22034 1.87009 2.11267 2.16706 2.00256 2.05805 2.10075 2.12439 2.05687 2.10262 2.12370 2.11173 2.09094 2.08052 2.11100 2.09102 2.08116 1.91030 1.91955 1.92905 1.86867 1.92517 1.91018 -2.97818 0.14001 1.24203 -1.92297 -0.89633 2.22185 3.02447 -0.13560 -1.14882 1.97429 0.92201 -2.23806 0.39808 -2.78692 -1.61762 1.48057 2.57282 -0.61219 0.00734 -3.12420 3.13297 0.00143 3.02184 -0.09603 -0.10220 3.06312 0.00191 3.14145 3.12425 -0.01940 -3.07680 0.08366 0.05382 -3.06892 -0.00375 3.13944 -3.13330 0.00989 2.21227 -2.02256 0.08853 -0.88437 1.16398 -3.00811 -0.00286 3.13969 3.14081 0.00018 0.00278 -3.13950 -3.14043 0.00048 0.00052 -3.14039 3.14116 0.00025 0.00000 0.00015 0.00007 -0.00002 -0.00002 -0.00005 -0.00002 -0.00007 -0.00013 0.00000 -0.00014 -0.00002 -0.00009 -0.00007 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00001 0.00002 -0.00005 0.00004 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00005 0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00000 -0.00001 0.00006 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00003 -0.00004 0.00000 0.00003 -0.00011 -0.00016 -0.00010 -0.00015 -0.00014 -0.00019 -0.00008 0.00019 -0.00005 0.00022 -0.00006 0.00021 0.00009 -0.00020 0.00009 -0.00020 0.00012 -0.00017 0.00005 0.00005 0.00002 0.00002 0.00003 0.00008 0.00006 0.00011 -0.00001 0.00000 -0.00005 -0.00003 0.00012 -0.00015 0.00013 -0.00015 -0.00001 0.00001 -0.00001 0.00000 -0.00038 -0.00045 -0.00037 -0.00008 -0.00014 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00011 0.00010 0.00015 -0.00009 -0.00005 -0.00004 -0.00008 -0.00017 0.00003 -0.00013 -0.00002 -0.00008 -0.00003 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 -0.00002 0.00007 -0.00006 -0.00012 -0.00014 0.00040 -0.00012 -0.00013 0.00009 0.00005 -0.00007 0.00002 -0.00005 0.00006 -0.00001 -0.00018 0.00022 -0.00003 -0.00011 0.00004 0.00007 -0.00008 0.00009 -0.00001 0.00004 -0.00010 0.00006 -0.00001 -0.00012 0.00013 0.00000 -0.00009 0.00009 -0.00002 -0.00006 0.00008 0.00013 -0.00049 0.00014 -0.00002 0.00040 -0.00017 -0.00003 0.00036 0.00026 0.00065 -0.00005 0.00034 -0.00056 -0.00043 -0.00084 -0.00072 -0.00089 -0.00077 -0.00073 -0.00058 -0.00043 -0.00028 -0.00025 -0.00010 -0.00012 0.00006 -0.00011 0.00007 0.00022 -0.00017 0.00021 -0.00018 0.00010 -0.00003 0.00010 -0.00002 0.00049 0.00036 0.00029 0.00017 -0.00026 0.00001 -0.00004 0.00022 0.00461 0.00438 0.00394 0.00446 0.00423 0.00379 -0.00007 -0.00018 0.00006 -0.00006 0.00029 0.00022 0.00002 -0.00005 -0.00013 -0.00006 -0.00001 0.00005 0.00001 0.00013 0.00010 0.00012 -0.00007 -0.00005 -0.00005 -0.00009 -0.00020 0.00003 -0.00017 -0.00002 -0.00012 -0.00005 0.00000 -0.00002 -0.00001 -0.00006 -0.00001 -0.00001 0.00000 0.00006 -0.00007 -0.00012 -0.00010 0.00039 -0.00014 -0.00015 0.00010 0.00006 -0.00008 0.00002 -0.00005 0.00006 -0.00001 -0.00018 0.00020 -0.00001 -0.00012 0.00004 0.00009 -0.00010 0.00011 -0.00002 0.00004 -0.00011 0.00007 -0.00001 -0.00014 0.00015 0.00000 -0.00009 0.00008 -0.00002 -0.00006 0.00008 0.00008 -0.00047 0.00016 -0.00006 0.00040 -0.00014 -0.00014 0.00020 0.00016 0.00050 -0.00019 0.00015 -0.00064 -0.00024 -0.00090 -0.00050 -0.00095 -0.00056 -0.00064 -0.00078 -0.00034 -0.00048 -0.00013 -0.00027 -0.00007 0.00011 -0.00009 0.00009 0.00025 -0.00009 0.00027 -0.00007 0.00008 -0.00003 0.00006 -0.00005 0.00061 0.00021 0.00042 0.00002 -0.00027 0.00001 -0.00006 0.00022 0.00423 0.00394 0.00357 0.00438 0.00409 0.00372 -0.00006 -0.00017 0.00005 -0.00006 0.00029 0.00022 0.00001 -0.00006 -0.00013 -0.00006 -0.00002 0.00004 2.37004 2.37611 2.36856 2.92015 2.93853 2.94442 2.08775 2.68261 2.82248 2.66408 2.81657 2.66600 2.86223 2.67149 2.06797 2.67072 2.06820 2.69004 2.06998 2.06991 2.09240 2.09165 2.07967 1.82159 1.97097 1.95533 1.90147 1.92416 1.88921 1.92073 2.11310 2.24923 1.92542 2.11560 2.24211 2.19439 2.21357 1.87496 2.19247 2.22038 1.87018 2.11258 2.16717 2.00255 2.05809 2.10063 2.12446 2.05686 2.10248 2.12385 2.11173 2.09085 2.08060 2.11098 2.09096 2.08124 1.91038 1.91909 1.92922 1.86861 1.92557 1.91004 -2.97832 0.14021 1.24219 -1.92247 -0.89653 2.22200 3.02384 -0.13584 -1.14972 1.97379 0.92106 -2.23862 0.39744 -2.78770 -1.61796 1.48009 2.57268 -0.61246 0.00727 -3.12409 3.13288 0.00152 3.02208 -0.09612 -0.10193 3.06306 0.00199 3.14142 3.12430 -0.01945 -3.07619 0.08387 0.05423 -3.06890 -0.00402 3.13945 -3.13336 0.01011 2.21650 -2.01862 0.09210 -0.88000 1.16807 -3.00440 -0.00293 3.13952 3.14086 0.00013 0.00307 -3.13927 -3.14042 0.00042 0.00040 -3.14045 3.14113 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000033 0.006314 0.001320 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.081252e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 4 5 5 5 6 6 9 10 10 11 11 12 12 13 14 14 14 7 8 9 7 8 9 15 6 7 10 8 11 14 12 16 13 17 13 18 19 20 21 22 1.2542 1.2573 1.2533 1.5452 1.555 1.5581 1.1048 1.4196 1.4937 1.4098 1.4906 1.4108 1.5147 1.4137 1.0943 1.4133 1.0945 1.4235 1.0954 1.0954 1.1073 1.1068 1.1006 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 7 7 7 8 8 9 6 6 7 5 5 8 1 1 4 2 2 4 3 3 4 5 5 12 6 6 13 10 10 13 11 11 12 9 9 9 20 20 21 4 4 4 4 4 4 5 5 5 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 14 14 14 8 9 15 9 15 15 7 10 10 8 11 11 4 5 5 4 6 6 4 14 14 12 16 16 13 17 17 13 18 18 12 19 19 20 21 22 21 22 22 104.3763 112.9341 112.01 108.9543 110.2549 108.2383 110.0465 121.0759 128.8701 110.3209 121.2119 128.4641 125.7399 126.8168 107.4281 125.6259 127.2163 107.1483 121.0473 124.1635 114.7385 117.9176 120.3639 121.7184 117.8497 120.4711 121.6792 120.9931 119.802 119.2049 120.9514 119.8068 119.2418 109.4522 109.9822 110.5266 107.0668 110.3042 109.4451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 9 9 15 15 7 7 9 9 15 15 7 7 8 8 15 15 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 3 3 3 4 4 4 5 5 16 16 6 6 17 17 10 10 18 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 1 5 1 5 1 5 2 6 2 6 2 6 3 14 3 14 3 14 8 11 8 11 1 4 1 4 12 16 12 16 2 4 2 4 13 17 13 17 20 21 22 20 21 22 13 18 13 18 12 19 12 19 11 19 11 -170.6371 8.0218 71.1632 -110.1779 -51.3561 127.3028 173.2896 -7.7692 -65.8226 113.1187 52.8275 -128.2313 22.8084 -159.6788 -92.6826 84.8301 147.4115 -35.0757 0.4205 -179.0034 179.5062 0.0822 173.1385 -5.5018 -5.8557 175.504 0.1094 179.9916 179.0061 -1.1116 -176.2874 4.7933 3.0834 -175.8359 -0.2149 179.8766 -179.525 0.5665 126.7537 -115.8841 5.0724 -50.6709 66.6913 -172.3522 -0.1641 179.8911 179.9553 0.0105 0.1595 -179.88 -179.9332 0.0273 0.0299 -179.9308 179.9749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 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AuxInfo=1/0/N:14,12,13,10,11,9,5,6,4,7,8,3,1,2/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1,13.1,14.1/rA:22O1O1O1CC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s3s4;s5;s6;s10;s11s12;s9;s4;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.844899 0.000000 3.348468 4.006425 0.000000 2.494910 2.505346 2.452150 0.000000 2.459529 3.600663 3.614798 2.449774 0.000000 3.592855 2.463654 3.817005 2.450866 1.419624 0.000000 1.254166 3.668539 2.870261 1.545216 1.493693 2.387506 0.000000 3.664375 1.257317 3.287258 1.555045 2.388885 1.490552 2.449301 0.000000 3.236524 3.128302 1.253335 1.558146 3.501382 3.478747 2.586874 2.533776 0.000000 3.133196 4.876236 4.652639 3.831054 1.409752 2.463490 2.619439 3.726781 4.775372 0.000000 4.871239 3.130779 4.970511 3.833021 2.466051 1.410798 3.728348 2.613077 4.742526 2.878383 0.000000 4.521687 5.229250 5.620466 4.815407 2.419138 2.804624 3.856454 4.280120 5.745999 1.413716 2.468467 0.000000 5.227619 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5.058602 2.656939 3.186710 2.765596 4.980893 4.405123 4.270935 2.989519 2.153445 6.365244 5.437237 7.107854 6.716240 1.107253 2.763437 6.991460 5.440862 8.184715 7.583183 0.000000 4.512244 3.995471 3.137254 2.897686 5.305715 5.184427 4.155537 3.886976 2.159891 6.645394 6.448538 7.662718 7.579288 1.106820 2.565814 7.022351 6.691708 8.691886 8.562551 1.780566 0.000000 5.248552 4.179907 2.606018 3.531582 5.618022 5.356553 4.734239 4.178388 2.162065 6.889132 6.453725 7.762357 7.575296 1.100553 3.727837 7.338489 6.605474 8.771716 8.480264 1.811888 1.802025 0.000000 1.2235953 0.5513923 0.4339426 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= 153 153 153 153 153 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 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= 4720 LenP2D= 16578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.15D-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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -648.525634635309 -648.602545230525 -0.076910595216 -648.718820048566 -0.116274818041 -648.000821591442 0.717998457125 -648.735402132060 -0.734580540619 -648.789936467183 -0.054534335123 -648.807357292753 -0.017420825570 -648.808440179329 -0.001082886576 -648.808471788714 -0.000031609386 -648.808473835003 -0.000002046289 -648.808521574423 -0.000047739420 -648.808521453094 0.000000121329 -648.808521789907 -0.000000336813 -648.808521843535 -0.000000053629 -648.808521864052 -0.000000020517 -648.808521864655 -0.000000000602 -648.808521864752 -0.000000000097 -648.808521864741 0.000000000011 -648.808521864742 -0.000000000001 -648.808521865 19 6.468736399128e+02 -3.186097628506e+03 1.055017799650e+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= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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. 1.23501591e+00 -5.56224936e-01 6.37412652e-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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.018581871 0.056120828 0.010555282 -0.023632973 -0.058877359 0.003506347 0.007972946 0.018766028 -0.036165000 0.006396685 0.005959668 0.022128437 -0.002890080 0.001413896 0.000960612 -0.005077985 0.001026669 0.000447850 0.012354836 -0.026238215 -0.010772985 0.014468207 0.025784460 -0.003931418 -0.024383003 -0.011650683 0.011600490 0.011842580 0.012451996 -0.001404835 0.011012848 -0.013755638 -0.002864345 0.009433890 0.002637792 -0.001802922 0.009156274 -0.003131489 -0.002047550 -0.001975519 0.000954885 -0.005559881 -0.007058488 -0.003606649 0.005752618 -0.001958582 0.007022877 0.000656503 -0.002198079 -0.007011482 -0.000017474 0.005266489 0.002264520 -0.001069260 0.005085756 -0.002562596 -0.001251962 0.000962538 -0.008224609 0.006058423 -0.002925798 -0.000059740 0.009059240 -0.003270670 0.000714841 -0.003838169 0.058877359 0.014577573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.823995320727 -648.824008334771 -0.000013014043 -648.824005686220 0.000002648551 -648.824008628549 -0.000002942330 -648.824008698675 -0.000000070126 -648.824008706183 -0.000000007507 -648.824008706831 -0.000000000648 -648.824008706883 -0.000000000053 -648.824008706879 0.000000000005 -648.824008707 9 6.457690158354e+02 -3.159021623810e+03 1.042196019088e+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= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786334 -18.779157 -18.776377 -10.020311 -10.015525 -10.013154 -9.950427 -9.948402 -9.947555 -9.947281 -9.946311 -9.944827 -9.942485 -9.909888 -0.982920 -0.975680 -0.970211 -0.828544 -0.771084 -0.717614 -0.714703 -0.674895 -0.611465 -0.601126 -0.537643 -0.528766 -0.501039 -0.460355 -0.455903 -0.444508 -0.440823 -0.419492 -0.410382 -0.398466 -0.395039 -0.386366 -0.374395 -0.364214 -0.363184 -0.355723 -0.354059 -0.338567 -0.332288 -0.324708 -0.265997 -0.264197 -0.242518 -0.220673 -0.218520 -0.131443 -0.111091 -0.080858 -0.033037 -0.027506 0.081361 0.083682 0.090843 0.094111 0.105545 0.109217 0.117827 0.126636 0.131478 0.140709 0.152417 0.173574 0.177931 0.183852 0.192379 0.213477 0.214636 0.221949 0.238257 0.249262 0.255788 0.263121 0.268415 0.283733 0.286089 0.300077 0.307560 0.313371 0.315588 0.335324 0.338965 0.346539 0.354824 0.366272 0.371858 0.384335 0.392939 0.397708 0.415875 0.417285 0.425102 0.433917 0.447791 0.469198 0.475648 0.487394 0.515107 0.527670 0.530238 0.536024 0.560585 0.587399 0.588902 0.618966 0.655306 0.664554 0.688888 0.715965 0.725170 0.762086 0.777881 0.792230 0.799903 0.815006 0.844308 0.851697 0.867841 0.896255 0.918097 0.935602 0.964893 0.974347 1.015980 1.031384 1.057683 1.084388 1.095486 1.105769 1.131356 1.151536 1.195864 1.213321 1.267144 1.345743 1.428692 1.615147 1.702961 1.715305 22.251554 22.424523 22.478968 22.530966 22.544011 22.572793 22.612435 22.648741 22.660723 22.664385 22.755337 41.498245 41.533609 41.542932 29.116726 29.116589 29.116752 15.955049 15.957154 15.954967 15.951581 15.951377 15.956153 15.955881 15.954694 15.954595 15.953234 15.954344 2.586639 2.667366 2.705299 1.558434 1.555789 1.662946 1.581521 1.515866 1.782202 1.490492 1.399384 1.720814 1.484251 1.222638 1.370194 1.630975 1.481439 1.251127 1.370097 1.641834 2.005300 1.458389 2.056247 1.506912 1.718972 1.508422 1.388195 1.513891 1.694368 1.781174 1.405355 1.297095 2.318726 2.311446 2.391613 1.911052 1.667484 2.051343 1.835599 1.759515 1.441153 1.234046 1.908020 1.331134 1.202782 1.189510 1.180379 1.304825 1.320299 1.099293 1.886068 1.205919 1.721743 1.550513 1.621946 1.534792 1.219632 1.556001 1.428506 1.442219 1.409118 1.789190 1.520746 1.704556 1.433731 1.473724 1.933892 2.077516 1.636865 1.906038 1.865442 1.597053 1.828508 2.119512 1.791092 2.111352 1.996415 1.967868 1.808709 1.984945 2.051199 2.124380 1.768196 1.750650 3.089958 2.210572 3.121931 2.356978 2.021092 1.788939 2.007067 2.122684 3.278835 2.333040 2.345705 2.220507 2.796013 2.363155 2.524434 2.560254 2.663331 2.647406 2.507530 2.520823 2.605793 2.688725 2.761864 3.060458 2.841557 2.854529 2.928548 2.908505 3.012063 2.947437 2.814726 2.719025 2.767417 2.719098 2.790282 2.673526 2.934438 2.610615 2.688254 2.863131 2.878546 5.105635 5.172548 5.218595 57.413603 57.409693 57.411572 57.407478 57.401929 57.410878 57.382603 57.400372 57.387134 57.393884 57.385750 105.845632 105.842372 105.841842 6.457690158354D+02 PT1489.500S Fri Jun 9 01:47:37 2017 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 C C C C C C C C C C C H H H H H H H H -0.120085 -0.141380 -0.160032 -0.409141 0.245548 0.215113 -0.026793 -0.016399 0.226119 -0.368312 -0.370841 -0.211272 -0.209963 -0.786675 0.296825 0.287050 0.285084 0.247558 0.247274 0.270743 0.241348 0.258229 0.00000 -10.01315 -9.95043 -9.94840 -9.94755 -9.94728 -9.94631 -9.94483 -9.94248 -9.90989 -0.98292 -0.97568 -0.97021 -0.82854 -0.77108 -0.71761 -0.71470 -0.67489 -0.61147 -0.60113 -0.53764 -0.52877 -0.50104 -0.46035 -0.45590 -0.44451 -0.44082 -0.41949 -0.41038 -0.39847 -0.39504 -0.38637 -0.37439 -0.36421 -0.36318 -0.35572 -0.35406 -0.33857 -0.33229 -0.32471 -0.26600 -0.26420 -0.24252 -0.22067 -0.21852 -0.13144 -0.11109 -0.08086 -0.03304 -0.02751 0.08136 0.08368 0.09084 0.09411 0.10555 0.10922 0.11783 0.12664 0.13148 0.14071 0.15242 0.17357 0.17793 0.18385 0.19238 0.21348 0.21464 0.22195 0.23826 0.24926 0.25579 0.26312 0.26841 0.28373 0.28609 0.30008 0.30756 0.31337 0.31559 0.33532 0.33896 0.34654 0.35482 0.36627 0.37186 0.38433 0.39294 0.39771 0.41588 0.41728 0.42510 0.43392 0.44779 0.46920 0.47565 0.48739 0.51511 0.52767 0.53024 0.53602 0.56059 0.58740 0.58890 0.61897 0.65531 0.66455 0.68889 0.71597 0.72517 0.76209 0.77788 0.79223 0.79990 0.81501 0.84431 0.85170 0.86784 0.89625 0.91810 0.93560 0.96489 0.97435 1.01598 1.03138 1.05768 1.08439 1.09549 1.10577 1.13136 1.15154 1.19586 1.21332 1.26714 1.34574 1.42869 1.61515 1.70296 1.71531 22.25155 22.42452 22.47897 22.53097 22.54401 22.57279 22.61243 22.64874 22.66072 22.66439 22.75534 41.49824 41.53361 41.54293 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13256 0.85909 0.98260 0.85622 1.31443 1.07655 0.96828 0.40427 0.21550 0.33591 1.13255 0.85911 0.98026 0.85813 1.28808 1.09129 0.98210 0.40097 0.22973 0.34897 1.13257 0.85910 0.98243 0.85578 1.27276 1.01087 1.07677 0.41800 0.31752 0.24679 1.17425 0.81394 0.72102 0.68314 0.89009 0.86693 0.91152 0.09921 0.05461 0.21759 1.17437 0.81375 0.75771 0.46887 0.90994 0.92046 0.77497 -0.03275 -0.24565 0.20189 1.17436 0.81376 0.75658 0.46185 0.90201 0.92559 0.78185 -0.02842 -0.23072 0.20197 1.17462 0.81371 0.78896 0.35802 0.90215 0.86682 0.69299 0.17538 0.08576 0.15413 1.17463 0.81370 0.78821 0.37470 0.89879 0.86878 0.69247 0.15443 0.07967 0.15874 1.17472 0.81385 0.79811 0.34399 0.86851 0.73541 0.82026 0.05012 0.10956 0.05115 1.17440 0.81400 0.75703 0.55613 0.89757 0.96400 0.74499 0.05666 0.19735 0.19826 1.17440 0.81400 0.75656 0.55814 0.89865 0.96194 0.74564 0.05925 0.19479 0.20136 1.17445 0.81413 0.76070 0.53282 0.92913 0.91619 0.74467 0.12582 -0.01498 0.22273 1.17445 0.81413 0.76038 0.53209 0.92465 0.91900 0.74769 0.10736 -0.00063 0.22612 1.17419 0.81428 0.72717 0.71940 0.88122 0.91665 0.94555 0.15390 0.19769 0.24364 0.50239 0.20573 0.51026 0.20923 0.51055 0.21083 0.51387 0.24290 0.51388 0.24315 0.49940 0.22134 0.50190 0.25498 0.50524 0.23839 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 C C C C C C C C C C C H H H H H H H H -0.145396 -0.171203 -0.172592 -0.432279 0.256428 0.241167 -0.012535 -0.004121 0.234323 -0.360395 -0.364728 -0.205667 -0.205257 -0.773681 0.291880 0.280507 0.278618 0.243225 0.242965 0.279254 0.243119 0.256367 0.00000 1.15339825e+00 -6.57469332e-01 3.30545389e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9316 -1.6711 0.8402 3.4775 -60.0982 -90.8942 -84.4321 3.2510 -7.2298 1.8863 18.3766 -12.4193 -5.9573 3.2510 -7.2298 1.8863 22.0677 -7.4922 -0.5791 35.3812 -8.9441 -5.8979 3.2003 -6.0750 -20.1259 -4.7472 -1955.8771 -941.1327 -282.9805 8.4057 -45.1824 -20.4851 -13.1850 18.9441 -1.4539 -497.4245 -449.2691 -207.6622 19.0078 14.0623 2.4572 0 -648.8240087 9.272E-9 7.087E-5 13.6625549,-9.2334727,-4.4290823,2.4170593,-5.3752081,1.4024516 C01 [X(C11H8O3)] 1.1533982 -0.6574693 0.3305454 @ -0.000037870 -0.000001634 -0.000024728 -0.000062546 -0.000129828 0.000032882 0.000041836 0.000038328 -0.000050855 -0.000089084 0.000048397 -0.000042635 -0.000178422 -0.000019217 0.000032802 -0.000083161 0.000002202 -0.000002172 0.000199118 -0.000073310 -0.000027827 0.000211109 0.000215691 -0.000046326 -0.000126259 -0.000047153 0.000163492 0.000101717 -0.000038202 -0.000026330 0.000082256 0.000012598 0.000013269 -0.000047500 -0.000017399 0.000016060 -0.000037899 0.000030512 0.000003562 0.000037432 -0.000025256 -0.000156563 0.000029635 -0.000037437 -0.000012611 -0.000027983 -0.000004475 -0.000005787 -0.000034026 0.000016816 0.000013400 -0.000018090 0.000008626 -0.000003697 -0.000013830 -0.000002658 0.000004967 0.000021828 0.000005311 0.000071959 0.000012580 0.000022703 0.000003559 0.000019158 -0.000004616 0.000043578 180.11589999999995 AuxInfo=1/0/N:14,12,13,10,11,9,5,6,4,7,8,3,1,2/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1,13.1,14.1/rA:22O1O1O1CC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s3s4;s5;s6;s10;s11s12;s9;s4;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000070810 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H8O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,12,13,10,11,9,5,6,4,7,8,3,1,2/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1,13.1,14.1/rA:22O1O1O1CC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s3s4;s5;s6;s10;s11s12;s9;s4;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8093.inp" -scrdir="/scratch/" chk=000070810-Freq.chk nprocshared=8 mem=31GB #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 000070810 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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| 0.000231 0.000070 0.017751 0.004973 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.207022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 822.2325800920 156 368 156 49 49 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 0 180.11589999999995 AuxInfo=1/0/N:14,12,13,10,11,9,5,6,4,7,8,3,1,2/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1,13.1,14.1/rA:22O1O1O1CC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s3s4;s5;s6;s10;s11s12;s9;s4;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.844899 0.000000 3.348467 4.006424 0.000000 2.494910 2.505346 2.452149 0.000000 2.459529 3.600663 3.614799 2.449774 0.000000 3.592855 2.463654 3.817005 2.450866 1.419624 0.000000 1.254166 3.668539 2.870261 1.545217 1.493693 2.387505 0.000000 3.664376 1.257316 3.287259 1.555045 2.388886 1.490552 2.449301 0.000000 3.236524 3.128301 1.253335 1.558145 3.501382 3.478747 2.586874 2.533777 0.000000 3.133196 4.876235 4.652638 3.831055 1.409752 2.463490 2.619438 3.726781 4.775371 0.000000 4.871240 3.130779 4.970512 3.833022 2.466052 1.410799 3.728348 2.613077 4.742526 2.878384 0.000000 4.521687 5.229250 5.620466 4.815407 2.419138 2.804625 3.856454 4.280120 5.745999 1.413715 2.468468 0.000000 5.227619 4.520522 5.753801 4.816412 2.806909 2.418811 4.284332 3.850902 5.732809 2.469341 1.413295 1.423540 0.000000 4.506485 3.372097 2.448928 2.587931 4.858614 4.585824 3.923839 3.311389 1.514686 6.197966 5.761661 7.100827 6.916973 0.000000 2.833572 2.822604 3.264491 1.104817 3.262111 3.252731 2.210861 2.197349 2.173930 4.602409 4.588947 5.612549 5.607259 2.659165 0.000000 2.965203 5.775391 4.972663 4.349681 2.178213 3.454391 2.908606 4.565934 5.210792 1.094325 3.972644 2.196101 3.469481 6.677795 5.045369 0.000000 5.769185 2.958645 5.487950 4.352891 3.457220 2.180403 4.566440 2.901621 5.158083 3.972770 1.094450 3.468646 2.195414 5.950742 5.023754 5.066981 0.000000 5.274996 6.316409 6.527830 5.852445 3.417336 3.899841 4.778546 5.374813 6.749048 2.176640 3.451043 1.095390 2.179002 8.140047 6.636410 2.533541 4.363975 0.000000 6.314777 5.271906 6.728058 5.853657 3.902080 3.417351 5.378917 4.772252 6.729176 3.452019 2.176283 2.179373 1.095353 7.857681 6.628294 4.365038 2.532605 2.493094 0.000000 5.058601 2.656939 3.186711 2.765596 4.980894 4.405123 4.270935 2.989519 2.153445 6.365244 5.437238 7.107855 6.716240 1.107253 2.763437 6.991460 5.440862 8.184715 7.583184 0.000000 4.512244 3.995470 3.137254 2.897685 5.305715 5.184426 4.155537 3.886976 2.159890 6.645394 6.448538 7.662718 7.579288 1.106820 2.565814 7.022351 6.691708 8.691885 8.562552 1.780565 0.000000 5.248552 4.179907 2.606018 3.531581 5.618022 5.356553 4.734239 4.178388 2.162065 6.889131 6.453726 7.762357 7.575296 1.100553 3.727837 7.338488 6.605475 8.771715 8.480264 1.811888 1.802025 0.000000 C11H8O3 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 0 180.11589999999995 AuxInfo=1/0/N:14,12,13,10,11,9,5,6,4,7,8,3,1,2/E:(2,3)(4,5)(7,8)(10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.1,13.1,14.1/rA:22O1O1O1CC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s3s4;s5;s6;s10;s11s12;s9;s4;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2235953 0.5513923 0.4339426 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= 4720 LenP2D= 16578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.15D-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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -648.539326681142 -648.605109960009 -0.065783278868 -648.729081214911 -0.123971254902 -647.796845710141 0.932235504770 -648.716662286940 -0.919816576799 -648.784239217250 -0.067576930309 -648.786287484608 -0.002048267359 -648.817204223241 -0.030916738633 -648.823841188220 -0.006636964978 -648.823963457716 -0.000122269496 -648.823976729493 -0.000013271777 -648.823978663261 -0.000001933768 -648.823999778214 -0.000021114953 -648.823999440254 0.000000337960 -648.824000004761 -0.000000564507 -648.824000026154 -0.000000021393 -648.824000052147 -0.000000025994 -648.824000052614 -0.000000000466 -648.824000052697 -0.000000000083 -648.824000052716 -0.000000000018 -648.824000052719 -0.000000000003 -648.824000053 21 6.457690616573e+02 -3.159021720859e+03 1.042196079057e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017291. IVT= 94042 IEndB= 94042 NGot= 4160749568 MDV= 4085667146 LenX= 4085667146 LenY= 4085642369 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= 4160749188 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929930. 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= 7.60D-15 1.45D-09 XBig12= 3.97D+02 1.23D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.60D-15 1.45D-09 XBig12= 1.49D+02 2.16D+00. 66 vectors produced by pass 2 Test12= 7.60D-15 1.45D-09 XBig12= 3.98D-01 1.05D-01. 66 vectors produced by pass 3 Test12= 7.60D-15 1.45D-09 XBig12= 5.14D-04 3.02D-03. 55 vectors produced by pass 4 Test12= 7.60D-15 1.45D-09 XBig12= 9.19D-08 3.48D-05. 11 vectors produced by pass 5 Test12= 7.60D-15 1.45D-09 XBig12= 7.18D-12 2.15D-07. 2 vectors produced by pass 6 Test12= 7.60D-15 1.45D-09 XBig12= 1.35D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 332 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.183 -0.221 132.341 -13.219 0.933 72.879 306.321 -0.143 333.100 -41.486 12.084 140.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT677S Fri Jun 9 01:49:20 2017 -18.78633 -18.77916 -18.77638 -10.02031 -10.01552 -10.01315 -9.95042 -9.94840 -9.94755 -9.94728 -9.94631 -9.94483 -9.94248 -9.90989 -0.98292 -0.97568 -0.97021 -0.82854 -0.77108 -0.71761 -0.71470 -0.67490 -0.61146 -0.60112 -0.53764 -0.52876 -0.50104 -0.46035 -0.45590 -0.44451 -0.44082 -0.41949 -0.41038 -0.39847 -0.39504 -0.38637 -0.37439 -0.36421 -0.36318 -0.35572 -0.35406 -0.33857 -0.33229 -0.32471 -0.26599 -0.26420 -0.24252 -0.22067 -0.21852 -0.13144 -0.11109 -0.08086 -0.03304 -0.02751 0.08136 0.08368 0.09084 0.09412 0.10554 0.10922 0.11783 0.12664 0.13148 0.14071 0.15242 0.17358 0.17793 0.18385 0.19238 0.21348 0.21464 0.22195 0.23826 0.24927 0.25579 0.26312 0.26841 0.28373 0.28609 0.30009 0.30757 0.31337 0.31559 0.33533 0.33897 0.34653 0.35483 0.36627 0.37186 0.38433 0.39294 0.39771 0.41587 0.41728 0.42510 0.43392 0.44779 0.46920 0.47564 0.48740 0.51511 0.52768 0.53024 0.53604 0.56060 0.58741 0.58891 0.61897 0.65531 0.66456 0.68890 0.71597 0.72517 0.76209 0.77788 0.79223 0.79991 0.81501 0.84431 0.85170 0.86784 0.89625 0.91810 0.93561 0.96489 0.97435 1.01599 1.03139 1.05769 1.08439 1.09548 1.10577 1.13135 1.15154 1.19587 1.21332 1.26715 1.34575 1.42870 1.61514 1.70296 1.71530 22.25156 22.42452 22.47897 22.53097 22.54401 22.57279 22.61243 22.64874 22.66073 22.66439 22.75534 41.49825 41.53361 41.54293 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 C C C C C C C C C C C H H H H H H H H -0.145397 -0.171206 -0.172584 -0.432142 0.256473 0.241163 -0.012541 -0.004180 0.234290 -0.360393 -0.364750 -0.205674 -0.205267 -0.773712 0.291848 0.280497 0.278626 0.243223 0.242970 0.279259 0.243122 0.256373 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 C C C C C C C C C C C -0.145397 -0.171206 -0.172584 -0.140294 0.256473 0.241163 -0.012541 -0.004180 0.234290 -0.079896 -0.086124 0.037550 0.037703 0.005042 0.00000 -1.12670657e+00 -6.81309202e-01 -3.71559610e-01 1.72182706e+02 -2.20622794e-01 1.32341074e+02 -1.32194387e+01 9.32715994e-01 7.28788743e+01 -9.2883 -0.0007 -0.0004 0.0005 6.8751 8.3770 38.3032 56.6228 113.9093 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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