Gaussian 09 GINC-KIMIK2065 CBGUSER 000075741 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.07240000000002 0 1 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,1,2/E:(3,4)(6,7)/CRV:5.3,10.1/rA:21OO1NNNCCCCC3HHHHHHHHHHH/rB:;;;;s3s4;s3s5;s3;s1s8;s2s4s5;s6;s6;s7;s7;s8;s8;s4;s5;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19098.inp" -scrdir="/scratch/" chk=000075741.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 000075741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 21 10 6 7 8 6 10 17 7 10 18 11 12 13 14 9 15 16 19 20 1.4216 0.9724 1.2316 1.4629 1.4629 1.4614 1.4534 1.3874 1.0155 1.4534 1.3874 1.0153 1.0965 1.0924 1.0952 1.0966 1.5203 1.0984 1.0978 1.0952 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 7 6 6 10 7 7 10 3 3 3 4 4 11 3 3 3 5 5 13 3 3 3 9 9 15 1 1 1 8 8 19 2 2 4 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 21 7 8 8 10 17 17 10 18 18 4 11 12 11 12 12 5 13 14 13 14 14 9 15 16 15 16 16 8 19 20 19 20 20 4 5 5 107.1223 108.9864 110.6567 110.6615 123.3579 118.2706 118.0095 123.3524 118.2291 118.0653 109.8851 112.829 112.7914 107.664 104.1754 109.0261 109.8973 111.0196 112.6613 106.7115 107.5743 108.7438 110.674 111.8557 110.071 109.7773 108.3309 105.9706 108.7436 108.474 105.9331 111.2425 113.0692 109.15 122.6205 122.6223 114.7377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 17 17 17 6 6 17 17 10 10 10 18 18 18 7 7 18 18 3 3 3 15 15 15 16 16 16 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 8 19 20 4 11 12 4 11 12 5 13 14 5 13 14 9 15 16 9 15 16 3 11 12 3 11 12 2 5 2 5 3 13 14 3 13 14 2 4 2 4 1 19 20 1 19 20 1 19 20 -178.9751 -57.8598 59.209 57.6325 -62.5237 173.3831 179.5364 59.3803 -64.713 -57.621 -175.4404 62.3189 -179.522 62.6585 -59.5821 61.7727 -60.9801 -178.5074 -177.3123 59.9349 -57.5924 -32.8527 90.3895 -153.9327 154.202 -82.5558 33.1219 -175.1413 6.4296 -2.1787 179.3922 32.8202 153.2809 -90.1661 -154.1444 -33.6837 82.8692 175.1606 -6.4104 2.1145 -179.4565 179.2612 59.8601 -63.3771 -56.7853 -176.1864 60.5764 58.5018 -60.8993 175.8634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17263 LenC2= 3238 LenP2D= 11640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 3.51D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00193 0.00310 0.01156 0.01254 0.01356 0.01408 0.01613 0.02447 0.04060 0.04469 0.04509 0.05635 0.05681 0.05727 0.06136 0.06971 0.07113 0.09266 0.09341 0.09641 0.09672 0.11368 0.11865 0.12518 0.13352 0.15362 0.15725 0.15932 0.16634 0.18725 0.19839 0.21876 0.23889 0.24996 0.25826 0.30790 0.33596 0.33882 0.34008 0.34078 0.34211 0.34229 0.34372 0.34468 0.34558 0.34859 0.35858 0.37770 0.39249 0.44504 0.45075 0.45923 0.46911 0.47270 0.52944 0.86131 RFO step: Lambda=-6.91279779D-08. 1 2 3 0.00166204 0.00000196 0.00000000 0.00000209 0.00000146 0.00000146 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 2.78131 1.86952 2.39895 2.80055 2.79760 2.80067 2.76896 2.63552 1.92401 2.77493 2.63572 1.92461 2.12234 2.08636 2.08766 2.12148 2.90120 2.10858 2.08773 2.09441 2.09930 1.91325 1.90675 1.97203 1.97764 2.15877 2.10556 2.01620 2.17064 2.09714 2.01133 1.90937 1.92931 1.90670 1.93107 1.90891 1.87806 1.90686 1.89683 1.94322 1.90956 1.92472 1.88210 1.93870 1.96939 1.90245 1.90024 1.88661 1.86325 1.84275 1.95310 1.93463 1.90835 1.93224 1.89278 2.14201 2.14140 1.99975 -3.06042 -0.98590 1.12950 1.01708 -1.11358 3.10620 -3.04749 1.10503 -0.95837 -0.99125 -3.07378 1.13886 3.07650 0.99397 -1.07658 1.48182 -0.65767 -2.72444 -2.62073 1.52297 -0.54380 -0.51647 1.61313 -2.60423 2.54334 -1.61024 0.45558 3.11422 -0.01983 0.05059 -3.08346 0.46942 2.54405 -1.67178 -2.57061 -0.49597 1.57138 -3.08909 0.04496 -0.04457 3.08948 -3.08888 1.09026 -0.99404 -0.90989 -3.01393 1.18495 1.10790 -0.99614 -3.08045 0.00000 0.00001 -0.00006 0.00001 -0.00001 0.00005 0.00005 0.00003 0.00000 0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00009 -0.00004 -0.00013 0.00001 -0.00008 0.00014 0.00010 0.00008 0.00000 0.00017 0.00006 0.00002 -0.00005 -0.00002 0.00002 -0.00002 -0.00015 -0.00002 0.00004 0.00000 0.00002 0.00000 0.00017 -0.00016 -0.00008 -0.00006 -0.00010 0.00007 0.00030 -0.00029 -0.00001 0.00005 0.00001 -0.00014 0.00002 -0.00008 0.00014 0.00008 -0.00013 0.00019 -0.00013 -0.00008 0.00006 -0.00004 -0.00017 0.00033 0.00031 -0.00023 -0.00021 0.00005 0.00021 -0.00009 -0.00034 0.00004 0.00013 0.00010 0.00005 -0.00016 0.00097 0.00070 0.00094 0.00005 -0.00001 -0.00010 -0.00004 -0.00010 -0.00019 0.00081 0.00100 0.00089 0.00094 0.00113 0.00103 0.00159 0.00135 0.00149 0.00163 0.00139 0.00153 -0.00043 -0.00038 -0.00024 -0.00145 -0.00139 -0.00126 0.00013 0.00008 0.00111 0.00106 -0.00125 -0.00144 -0.00150 -0.00141 -0.00160 -0.00165 0.00078 0.00083 0.00092 0.00096 -0.00243 -0.00253 -0.00249 -0.00246 -0.00256 -0.00252 -0.00267 -0.00277 -0.00274 -0.00003 0.00004 0.00000 0.00004 -0.00003 0.00009 -0.00002 -0.00002 -0.00001 0.00009 0.00004 0.00001 0.00001 0.00000 0.00004 0.00005 0.00011 -0.00002 0.00002 0.00002 0.00003 0.00010 0.00009 0.00017 -0.00017 -0.00021 0.00007 0.00012 0.00021 -0.00016 -0.00001 0.00000 0.00001 0.00013 -0.00011 -0.00003 0.00001 0.00003 0.00004 -0.00010 0.00007 0.00000 -0.00003 0.00004 -0.00019 -0.00005 0.00002 0.00010 0.00010 0.00003 -0.00009 -0.00001 0.00009 0.00006 -0.00008 0.00001 -0.00003 0.00003 -0.00016 -0.00007 -0.00024 0.00041 0.00054 0.00045 0.00038 0.00051 0.00042 0.00068 0.00056 0.00064 0.00052 0.00040 0.00047 -0.00118 -0.00109 -0.00106 -0.00106 -0.00097 -0.00094 -0.00100 -0.00107 -0.00114 -0.00136 -0.00142 -0.00150 0.00069 0.00062 0.00103 0.00096 -0.00113 -0.00103 -0.00102 -0.00159 -0.00149 -0.00149 0.00046 0.00053 0.00089 0.00097 -0.00054 -0.00050 -0.00050 -0.00074 -0.00071 -0.00071 -0.00057 -0.00053 -0.00053 0.00006 0.00000 -0.00014 0.00005 -0.00011 0.00023 0.00008 0.00006 -0.00001 0.00026 0.00009 0.00002 -0.00005 -0.00002 0.00006 0.00003 -0.00004 -0.00004 0.00005 0.00002 0.00005 0.00009 0.00027 0.00001 -0.00025 -0.00027 -0.00002 0.00020 0.00051 -0.00044 -0.00002 0.00005 0.00002 -0.00001 -0.00009 -0.00011 0.00015 0.00010 -0.00009 0.00010 -0.00006 -0.00008 0.00003 0.00000 -0.00036 0.00029 0.00032 -0.00013 -0.00011 0.00008 0.00013 -0.00010 -0.00025 0.00010 0.00005 0.00011 0.00002 -0.00013 0.00081 0.00063 0.00070 0.00046 0.00053 0.00034 0.00034 0.00041 0.00022 0.00149 0.00156 0.00153 0.00146 0.00153 0.00150 0.00041 0.00025 0.00043 0.00058 0.00042 0.00059 -0.00143 -0.00144 -0.00138 -0.00281 -0.00282 -0.00276 0.00082 0.00070 0.00214 0.00202 -0.00238 -0.00247 -0.00252 -0.00300 -0.00309 -0.00314 0.00124 0.00136 0.00181 0.00193 -0.00297 -0.00303 -0.00300 -0.00320 -0.00327 -0.00323 -0.00324 -0.00330 -0.00327 2.78137 1.86953 2.39881 2.80060 2.79749 2.80090 2.76904 2.63558 1.92400 2.77519 2.63582 1.92463 2.12229 2.08634 2.08772 2.12151 2.90115 2.10854 2.08778 2.09443 2.09935 1.91334 1.90701 1.97204 1.97738 2.15850 2.10554 2.01640 2.17115 2.09670 2.01131 1.90941 1.92932 1.90669 1.93098 1.90879 1.87821 1.90696 1.89674 1.94331 1.90950 1.92465 1.88213 1.93870 1.96903 1.90274 1.90056 1.88648 1.86314 1.84283 1.95323 1.93453 1.90810 1.93234 1.89283 2.14212 2.14142 1.99962 -3.05961 -0.98527 1.13020 1.01754 -1.11305 3.10655 -3.04715 1.10544 -0.95815 -0.98975 -3.07222 1.14038 3.07797 0.99550 -1.07508 1.48223 -0.65742 -2.72401 -2.62015 1.52338 -0.54321 -0.51790 1.61169 -2.60561 2.54053 -1.61306 0.45282 3.11504 -0.01913 0.05273 -3.08144 0.46703 2.54158 -1.67430 -2.57361 -0.49906 1.56824 -3.08785 0.04632 -0.04276 3.09141 -3.09185 1.08723 -0.99704 -0.91310 -3.01720 1.18172 1.10466 -0.99945 -3.08371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000015 0.005467 0.001662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.384300e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 21 10 6 7 8 6 10 17 7 10 18 11 12 13 14 9 15 16 19 20 1.4718 0.9893 1.2695 1.482 1.4804 1.4821 1.4653 1.3947 1.0181 1.4684 1.3948 1.0185 1.1231 1.1041 1.1047 1.1226 1.5352 1.1158 1.1048 1.1083 1.1109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 7 6 6 10 7 7 10 3 3 3 4 4 11 3 3 3 5 5 13 3 3 3 9 9 15 1 1 1 8 8 19 2 2 4 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 21 7 8 8 10 17 17 10 18 18 4 11 12 11 12 12 5 13 14 13 14 14 9 15 16 15 16 16 8 19 20 19 20 20 4 5 5 109.621 109.2485 112.9893 113.3102 123.6884 120.64 115.5196 124.3686 120.1575 115.2407 109.3986 110.5412 109.2456 110.6423 109.3723 107.6049 109.2549 108.6805 111.3382 109.4099 110.2785 107.8362 111.0791 112.8378 109.0026 108.8757 108.095 106.7564 105.5817 111.9043 110.8464 109.3404 110.7092 108.4484 122.7281 122.6929 114.5775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 10 10 10 17 17 17 6 6 17 17 10 10 10 18 18 18 7 7 18 18 3 3 3 15 15 15 16 16 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 8 19 20 4 11 12 4 11 12 5 13 14 5 13 14 9 15 16 9 15 16 3 11 12 3 11 12 2 5 2 5 3 13 14 3 13 14 2 4 2 4 1 19 20 1 19 20 1 19 -175.3493 -56.4878 64.7155 58.2745 -63.8033 177.9722 -174.6085 63.3137 -54.9108 -56.7943 -176.1148 65.2516 176.2706 56.9501 -61.6835 84.9021 -37.6819 -156.099 -150.1565 87.2595 -31.1576 -29.5914 92.4257 -149.2112 145.7227 -92.2601 26.1029 178.4316 -1.1363 2.8987 -176.6692 26.8956 145.7636 -95.7858 -147.2851 -28.4171 90.0335 -176.9919 2.5762 -2.5539 177.0142 -176.9797 62.4675 -56.9543 -52.133 -172.6857 67.8925 63.478 -57.0747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.07240000000002 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,1,2/E:(3,4)(6,7)/CRV:5.3,10.1/rA:21OO1NNNCCCCC3HHHHHHHHHHH/rB:;;;;s3s4;s3s5;s3;s1s8;s2s4s5;s6;s6;s7;s7;s8;s8;s4;s5;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.617003 0.000000 3.684860 4.029577 0.000000 5.572817 2.298689 2.387233 0.000000 6.037322 2.298743 2.387383 2.336781 0.000000 4.184381 3.631063 1.462917 1.453398 2.770965 0.000000 4.796256 3.631092 1.462861 2.770859 1.453420 2.381719 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1.82500 -0.01045 -0.18994 0.16019 -0.48578 0.06743 -0.28402 -0.06521 -0.11345 -0.10413 0.02378 0.08897 -0.02185 -0.04915 0.00380 0.04756 0.00219 0.00028 0.00000 0.00007 -0.00004 0.00003 0.00001 0.00005 0.00002 0.00010 0.00012 0.01630 0.13536 -0.01495 0.00060 0.01672 -0.08862 0.00068 0.06247 -0.08602 0.01531 0.10747 0.11640 -0.09175 0.03520 0.08257 0.04606 0.00515 0.05342 0.04173 0.02179 0.01121 -0.01520 0.00409 0.14212 -0.00064 -0.00140 0.00190 0.00196 0.00930 -0.08367 -0.09008 0.00884 -0.00684 -0.03744 0.08731 -0.00221 -0.01111 -0.01633 -0.03515 -0.02325 -0.02299 0.06312 -0.02392 0.05041 0.03498 0.03010 0.00596 -0.05114 0.00820 -0.02892 0.02092 0.01810 0.01726 0.00538 0.01605 -0.00018 0.00146 -0.00995 -0.03023 -0.00922 0.00173 0.01190 -0.01880 0.03031 0.08871 0.01276 -0.09272 -0.12753 -0.18482 -0.10065 -0.13973 0.25994 0.12120 -0.08419 -0.07423 0.09847 0.01537 0.03833 -0.02378 -0.15061 -0.27493 0.19422 0.52413 0.68107 -0.42283 -0.01298 -0.00333 0.61592 0.14417 -0.37174 -0.15299 0.33838 0.05205 -0.01760 -0.10514 0.04739 0.02729 0.03596 0.08509 0.16770 -0.04583 0.63236 -0.00192 -0.00565 -0.00178 0.00122 -0.00382 0.00022 0.00195 -0.00404 -0.02738 0.00075 0.00075 -0.00001 -0.00008 0.00018 0.00009 0.00032 0.00030 0.00015 0.00036 0.00124 -0.00076 0.00680 -0.00483 0.00035 0.00497 -0.03748 0.00426 0.02614 -0.04299 0.01018 0.06877 0.06904 -0.06059 0.02436 0.04870 0.02710 -0.00157 0.04313 0.04473 0.03353 -0.00193 -0.00195 0.01662 0.09672 0.00022 0.01078 0.00481 0.00139 -0.00093 -0.58246 -0.67151 0.16038 -0.08422 -0.42664 0.87297 0.12541 -0.14145 -0.18198 -0.32130 0.07104 -0.08519 0.67812 -0.35992 0.65305 0.21905 0.24331 0.07670 -0.35748 -0.04407 -0.22337 0.26785 -0.00029 0.23037 0.10142 -0.17691 0.02518 -0.14897 0.03092 0.02422 -0.33476 0.21531 -0.01460 -0.13204 0.65839 0.11655 -0.33630 -0.13353 -0.24222 -0.07002 -0.02933 0.12165 -0.06054 0.17788 -0.08535 -0.45898 0.37158 0.10449 -0.19223 -0.09907 0.54553 0.71698 -0.77128 -1.34413 -0.85278 0.76021 0.35129 -0.40402 0.01110 -0.05042 -0.03751 -0.13244 0.19313 0.12869 0.11082 -0.18507 0.31426 -0.41747 -0.19973 -0.12773 -0.22753 0.01636 -0.03625 -0.02384 -0.03760 -0.01208 0.00952 -0.04036 -0.00947 -0.00380 0.00240 -0.03079 0.00016 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 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 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 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13228 0.85954 0.94192 0.90211 0.97815 1.18028 1.30836 0.21480 0.42080 0.50378 1.13243 0.85931 0.96690 0.83127 1.04585 1.28474 1.08620 0.23071 0.44763 0.39601 1.15939 0.83083 0.83874 0.74291 0.91156 0.90346 1.21417 0.06762 0.02618 0.36781 1.15906 0.83130 0.81835 0.67803 0.95496 0.97188 1.21978 0.07003 0.19983 0.47773 1.15906 0.83131 0.81888 0.67379 0.96357 0.96279 1.22076 0.10016 0.16247 0.48269 1.17429 0.81423 0.73945 0.62216 0.81375 0.88740 0.93679 0.06311 0.10888 0.17502 1.17430 0.81423 0.74087 0.61290 0.78300 0.89360 0.95801 0.03614 0.12620 0.19491 1.17425 0.81419 0.73529 0.60426 0.79885 0.92381 0.94506 0.01502 0.13404 0.20090 1.17433 0.81421 0.74724 0.60449 0.74133 0.92525 0.95425 0.03558 0.16832 0.20193 1.17442 0.81453 0.79074 0.10314 0.87668 0.85913 0.79272 0.07943 0.18831 0.15225 0.52164 0.27021 0.52356 0.24903 0.52070 0.24279 0.52204 0.27053 0.51709 0.27697 0.51598 0.24166 0.49301 0.17780 0.49280 0.17641 0.52099 0.26329 0.52849 0.27052 0.49870 0.15046 -4.3434 0.5185 0.9947 4.4859 -79.2944 -47.4486 -61.7418 -11.9891 6.4041 0.2575 -16.4661 15.3797 1.0864 -11.9891 6.4041 0.2575 -71.0331 1.3707 -2.2706 10.3068 18.8188 -15.8578 2.4664 0.0798 -2.7767 6.2034 -2161.7059 -294.8804 -109.1573 -219.9952 111.0968 2.4554 10.3464 -1.2934 -0.9175 -314.6688 -339.8873 -80.4240 -9.0887 1.5843 2.3334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,1,2/E:(3,4)(6,7)/CRV:5.3,10.1/rA:21OO1NNNCCCCC3HHHHHHHHHHH/rB:;;;;s3s4;s3s5;s3;s1s8;s2s4s5;s6;s6;s7;s7;s8;s8;s4;s5;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.688504 0.000000 3.729251 4.055006 0.000000 5.754692 2.339025 2.405367 0.000000 6.067979 2.338732 2.404524 2.347032 0.000000 4.431243 3.688333 1.481989 1.465270 2.788066 0.000000 4.831725 3.696137 1.480427 2.804904 1.468430 2.415474 0.000000 2.395225 5.535291 1.482051 3.743782 3.748109 2.471518 2.474786 0.000000 1.471807 6.294511 2.487995 4.422930 4.826846 3.223958 3.760830 1.535246 0.000000 6.492713 1.269470 2.817499 1.394656 1.394765 2.521725 2.532595 4.289946 5.137991 0.000000 4.722263 4.219664 2.150732 2.137435 3.222216 1.123093 2.711223 2.775815 3.771292 3.081641 0.000000 4.082847 4.404519 2.119876 2.106937 3.784295 1.104056 3.376274 2.681837 2.906326 3.360727 1.797313 0.000000 4.815375 4.395937 2.111821 3.784737 2.110679 3.371971 1.104745 2.693331 3.868751 3.357721 3.728074 4.208429 0.000000 5.113499 4.244744 2.159045 3.271496 2.135251 2.734687 1.122637 2.779081 4.260346 3.110336 2.547697 3.743612 1.800147 0.000000 2.557021 6.018663 2.173751 4.049176 4.290972 2.630172 3.004495 1.115813 2.170349 4.753379 2.489814 2.791604 3.401712 2.902389 0.000000 2.636843 5.993352 2.117378 4.506907 3.932424 3.378968 2.530257 1.104781 2.152005 4.774046 3.614133 3.743724 2.307026 2.786206 1.782240 0.000000 6.344777 2.524539 3.298109 1.018140 3.256450 2.168927 3.821110 4.543955 5.011870 2.050649 2.758506 2.395371 4.782290 4.261526 4.792825 5.395029 0.000000 6.837746 2.519435 3.300342 3.254955 1.018459 3.805352 2.167070 4.554262 5.626668 2.047951 4.207651 4.786483 2.399285 2.738329 5.148304 4.553245 4.074372 0.000000 2.147476 6.237125 2.756775 4.664366 4.814127 3.718784 3.891370 2.170798 1.108312 5.175561 4.463122 3.482035 3.786068 4.612531 3.085626 2.458569 5.254618 5.489592 0.000000 2.136354 6.142460 2.735330 4.099764 5.042005 2.954957 4.183978 2.190273 1.110899 5.049344 3.563049 2.284686 4.525126 4.683206 2.570712 3.085354 4.489535 5.929558 1.800471 0.000000 0.989310 8.313547 4.487720 6.389057 6.822670 5.131967 5.663829 3.273343 2.030477 7.166257 5.516798 4.635738 5.614360 6.033771 3.501560 3.521039 6.889729 7.582484 2.405176 2.440671 0.000000 3.7170500 0.6005378 0.5524324 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= 120 120 121 121 121 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17263 LenC2= 3237 LenP2D= 11573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.03D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -510.950393588726 -510.883053232422 0.067340356304 -511.103310129889 -0.220256897467 -511.130066910782 -0.026756780893 -511.165743855601 -0.035676944819 -511.167901597238 -0.002157741637 -511.168032487225 -0.000130889987 -511.168042453049 -0.000009965824 -511.167926024268 0.000116428781 -511.167926036233 -0.000000011965 -511.167926195730 -0.000000159497 -511.167926230739 -0.000000035008 -511.167926247062 -0.000000016323 -511.167926247447 -0.000000000386 -511.167926247471 -0.000000000024 -511.167926247472 -0.000000000001 -511.167926247 16 5.095558168899e+02 -2.322695571127e+03 7.385604443891e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29204264. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70882010e+00 2.03979165e-01 3.91330322e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.023823710 -0.022750630 0.012829845 0.052121055 0.010318211 -0.008743066 -0.002485674 0.000122004 -0.003419128 0.002244311 -0.001462725 0.000068044 -0.000006114 -0.001101501 -0.000777830 0.015529942 0.012918491 -0.008304415 0.011354420 -0.004265063 -0.009521603 -0.008841227 0.000151881 -0.006454274 0.005278649 0.005624988 -0.004757823 -0.029474507 -0.005915224 0.003678455 -0.009524039 -0.003505136 0.016529746 -0.011610287 0.000128753 -0.001116621 -0.008431530 -0.003991466 -0.001963775 -0.008680879 -0.003023083 0.016288383 -0.003552699 0.000942795 0.013064184 0.000093588 -0.003602350 -0.004414199 0.005251720 -0.000206709 -0.001966109 0.004970926 0.002194311 -0.001811138 0.011118845 0.000582716 -0.009443456 0.012823175 0.009435755 0.003255358 -0.014355964 0.007403983 -0.003020577 0.052121055 0.011262660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -511.182129349501 -511.182159793268 -0.000030443767 -511.182159541442 0.000000251826 -511.182159942885 -0.000000401443 -511.182159980021 -0.000000037136 -511.182159987629 -0.000000007608 -511.182159988169 -0.000000000539 -511.182159988175 -0.000000000006 -511.182159988174 0.000000000000 -511.182159988 9 5.088689529121e+02 -2.304628868785e+03 7.300336900916e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29202784. IVT= 64708 IEndB= 64708 NGot= 402653184 MDV= 374437221 LenX= 374437221 LenY= 374421896 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= 7503 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 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 -18.769012 -18.710835 -14.014507 -14.014278 -14.013828 -10.014214 -9.974252 -9.974034 -9.953720 -9.936482 -0.946449 -0.934558 -0.888500 -0.823331 -0.818231 -0.688001 -0.650388 -0.611185 -0.570293 -0.524128 -0.484383 -0.472789 -0.458498 -0.443367 -0.436076 -0.421717 -0.408091 -0.390964 -0.365379 -0.353886 -0.343362 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 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 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 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13236 0.85951 0.94467 0.91721 0.95636 1.26386 1.21377 0.22287 0.48496 0.46067 1.13251 0.85924 0.97019 0.84988 1.02069 1.27444 1.08958 0.25854 0.45824 0.39703 1.15940 0.83088 0.83372 0.74644 0.89673 0.91025 1.20693 0.08347 0.05654 0.38752 1.15908 0.83132 0.81879 0.68043 0.97318 0.97563 1.18735 0.11218 0.20009 0.43185 1.15909 0.83132 0.81880 0.68124 0.97862 0.96851 1.18739 0.13338 0.17305 0.44293 1.17436 0.81427 0.73841 0.63312 0.80651 0.88958 0.90828 0.06252 0.12970 0.16288 1.17437 0.81427 0.73949 0.62866 0.77816 0.86674 0.95590 0.05464 0.11129 0.19895 1.17432 0.81422 0.73523 0.61713 0.78290 0.93173 0.92393 0.01470 0.15205 0.18317 1.17444 0.81423 0.74821 0.60088 0.71364 0.93263 0.92619 0.03520 0.18691 0.18567 1.17449 0.81455 0.79205 0.12432 0.85818 0.84646 0.79090 0.07299 0.17970 0.15261 0.51128 0.28492 0.51773 0.25678 0.51691 0.24888 0.51192 0.28486 0.50999 0.27709 0.51374 0.26312 0.49092 0.17789 0.49088 0.17725 0.51396 0.27341 0.51717 0.29358 0.48898 0.16034 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C H H H H H H H H H H H -0.456240 -0.310323 -0.111886 -0.369901 -0.374331 -0.319625 -0.322481 -0.329362 -0.318005 0.193755 0.203802 0.225492 0.234210 0.203213 0.212925 0.223132 0.331190 0.331870 0.212631 0.189251 0.350683 0.00000 -1.77757027e+00 -1.92406306e-02 2.40857625e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5181 -0.0489 0.6122 4.5597 -78.5661 -49.1416 -60.6836 -8.8004 9.6913 1.8256 -15.7690 13.6555 2.1135 -8.8004 9.6913 1.8256 -81.7850 -0.8365 -3.2259 13.3590 9.4353 -20.9726 -3.3428 -2.3658 -3.5857 10.5047 -2134.3627 -286.8371 -151.9620 -175.3260 209.4822 3.8079 7.7978 12.1965 -6.4788 -342.1987 -347.0792 -83.8880 -7.5065 1.4805 -5.0263 0 -511.18216 4.007E-9 3.018E-5 -11.7238921,10.1525592,1.5713328,-6.5428541,7.2052652,1.3573205 C01 [X(C5H11N3O2)] -1.7775703 -0.0192406 0.2408576 @ 0.000011926 -0.000015321 -0.000013137 -0.000058756 -0.000012193 0.000020269 0.000057418 0.000018509 0.000003729 0.000069728 0.000027009 0.000071647 0.000031575 0.000026274 0.000003464 -0.000061449 -0.000004710 -0.000003934 -0.000075813 -0.000016031 -0.000015165 -0.000065614 -0.000017628 -0.000003907 -0.000018228 -0.000011693 0.000029483 0.000095334 0.000023095 -0.000062522 0.000014677 -0.000020598 -0.000006154 0.000009566 0.000004399 0.000013022 0.000002663 0.000000682 -0.000019197 0.000004310 -0.000013974 0.000003484 0.000023777 -0.000001468 0.000002821 -0.000009426 -0.000010256 0.000000910 -0.000032777 0.000010438 -0.000048195 -0.000003351 -0.000016317 0.000010987 0.000012264 0.000003031 -0.000005971 0.000003646 0.000018244 0.000005318 -0.000011470 0.000008508 0.000013048 134.07240000000002 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,1,2/E:(3,4)(6,7)/CRV:5.3,10.1/rA:21OO1NNNCCCCC3HHHHHHHHHHH/rB:;;;;s3s4;s3s5;s3;s1s8;s2s4s5;s6;s6;s7;s7;s8;s8;s4;s5;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000075741 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 134.07240000000002 0 1 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,1,2/E:(3,4)(6,7)/CRV:5.3,10.1/rA:21OO1NNNCCCCC3HHHHHHHHHHH/rB:;;;;s3s4;s3s5;s3;s1s8;s2s4s5;s6;s6;s7;s7;s8;s8;s4;s5;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27920.inp" -scrdir="/scratch/" chk=000075741-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 000075741 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000132 0.000039 0.033560 0.011969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.099078e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 554.5440415586 122 284 122 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,1,2/E:(3,4)(6,7)/CRV:5.3,10.1/rA:21OO1NNNCCCCC3HHHHHHHHHHH/rB:;;;;s3s4;s3s5;s3;s1s8;s2s4s5;s6;s6;s7;s7;s8;s8;s4;s5;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.688504 0.000000 3.729252 4.055006 0.000000 5.754693 2.339025 2.405367 0.000000 6.067980 2.338732 2.404524 2.347032 0.000000 4.431244 3.688333 1.481989 1.465270 2.788066 0.000000 4.831726 3.696137 1.480427 2.804904 1.468430 2.415474 0.000000 2.395225 5.535291 1.482052 3.743782 3.748110 2.471518 2.474786 0.000000 1.471807 6.294511 2.487995 4.422930 4.826847 3.223958 3.760831 1.535246 0.000000 6.492713 1.269470 2.817499 1.394655 1.394765 2.521724 2.532595 4.289946 5.137991 0.000000 4.722263 4.219663 2.150732 2.137435 3.222216 1.123093 2.711223 2.775816 3.771292 3.081641 0.000000 4.082847 4.404519 2.119876 2.106937 3.784296 1.104057 3.376274 2.681837 2.906326 3.360727 1.797313 0.000000 4.815375 4.395937 2.111822 3.784737 2.110679 3.371971 1.104745 2.693331 3.868751 3.357720 3.728074 4.208430 0.000000 5.113499 4.244744 2.159045 3.271496 2.135251 2.734686 1.122637 2.779082 4.260346 3.110335 2.547696 3.743612 1.800147 0.000000 2.557022 6.018664 2.173751 4.049176 4.290973 2.630173 3.004496 1.115814 2.170350 4.753379 2.489814 2.791604 3.401713 2.902390 0.000000 2.636844 5.993351 2.117378 4.506907 3.932424 3.378968 2.530257 1.104781 2.152005 4.774046 3.614132 3.743723 2.307026 2.786206 1.782240 0.000000 6.344778 2.524539 3.298110 1.018140 3.256451 2.168927 3.821111 4.543955 5.011871 2.050649 2.758506 2.395371 4.782291 4.261526 4.792826 5.395029 0.000000 6.837747 2.519435 3.300342 3.254955 1.018459 3.805352 2.167070 4.554262 5.626669 2.047952 4.207651 4.786484 2.399285 2.738329 5.148305 4.553245 4.074373 0.000000 2.147476 6.237125 2.756775 4.664367 4.814128 3.718785 3.891370 2.170798 1.108312 5.175562 4.463122 3.482035 3.786068 4.612531 3.085627 2.458569 5.254619 5.489593 0.000000 2.136354 6.142460 2.735329 4.099764 5.042005 2.954957 4.183977 2.190272 1.110899 5.049344 3.563048 2.284686 4.525125 4.683205 2.570712 3.085353 4.489535 5.929558 1.800471 0.000000 0.989310 8.313547 4.487720 6.389057 6.822671 5.131968 5.663830 3.273343 2.030477 7.166257 5.516798 4.635739 5.614361 6.033771 3.501561 3.521040 6.889730 7.582485 2.405176 2.440672 0.000000 C5H11N3O2 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 0 134.07240000000002 AuxInfo=1/0/N:8,9,6,7,10,4,5,3,1,2/E:(3,4)(6,7)/CRV:5.3,10.1/rA:21OO1NNNCCCCC3HHHHHHHHHHH/rB:;;;;s3s4;s3s5;s3;s1s8;s2s4s5;s6;s6;s7;s7;s8;s8;s4;s5;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 3.7170498 0.6005377 0.5524324 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= 3403 NPrTT= 17263 LenC2= 3237 LenP2D= 11573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.03D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -510.971481565871 -510.860375246611 0.111106319260 -511.110900381269 -0.250525134658 -511.145558349255 -0.034657967986 -511.178515155798 -0.032956806543 -511.181909420965 -0.003394265167 -511.182113133743 -0.000203712778 -511.182127759365 -0.000014625622 -511.182148560332 -0.000020800967 -511.182147948582 0.000000611750 -511.182148747906 -0.000000799324 -511.182148761260 -0.000000013353 -511.182148768890 -0.000000007631 -511.182148769562 -0.000000000672 -511.182148769564 -0.000000000001 -511.182148769571 -0.000000000008 -511.182148770 16 5.088690280013e+02 -2.304628948751e+03 7.300337304212e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29203232. IVT= 65156 IEndB= 65156 NGot= 4160749568 MDV= 4132533157 LenX= 4132533157 LenY= 4132517832 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749232 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29198962. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.90D-15 1.52D-09 XBig12= 1.08D+02 5.13D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.90D-15 1.52D-09 XBig12= 5.23D+01 1.88D+00. 63 vectors produced by pass 2 Test12= 4.90D-15 1.52D-09 XBig12= 2.56D-01 6.98D-02. 63 vectors produced by pass 3 Test12= 4.90D-15 1.52D-09 XBig12= 1.37D-04 1.44D-03. 35 vectors produced by pass 4 Test12= 4.90D-15 1.52D-09 XBig12= 1.57D-08 1.44D-05. 4 vectors produced by pass 5 Test12= 4.90D-15 1.52D-09 XBig12= 7.89D-13 9.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 291 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.848 0.831 76.291 6.347 0.240 59.503 157.827 5.617 126.870 20.224 0.291 97.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT406.700S Fri Jun 9 14:24:06 2017 -18.76901 -18.71083 -14.01451 -14.01428 -14.01382 -10.01421 -9.97425 -9.97404 -9.95372 -9.93648 -0.94645 -0.93456 -0.88850 -0.82333 -0.81823 -0.68800 -0.65039 -0.61118 -0.57029 -0.52413 -0.48438 -0.47279 -0.45850 -0.44337 -0.43608 -0.42172 -0.40809 -0.39096 -0.36538 -0.35389 -0.34336 -0.33078 -0.32362 -0.28951 -0.22849 -0.20732 -0.20328 -0.19755 -0.18773 0.01375 0.02575 0.05175 0.06316 0.07720 0.08767 0.09568 0.10739 0.11062 0.12903 0.13195 0.14588 0.15321 0.16353 0.17128 0.18129 0.19218 0.20731 0.21507 0.23101 0.25026 0.26078 0.27873 0.29279 0.30884 0.32171 0.33322 0.33766 0.35095 0.36632 0.37236 0.38972 0.40386 0.42149 0.42925 0.44786 0.48553 0.53726 0.57485 0.60226 0.61393 0.64526 0.65625 0.70560 0.73303 0.76625 0.77381 0.78253 0.80752 0.81883 0.83705 0.85490 0.85622 0.88984 0.90205 0.91813 0.93336 0.97471 0.99737 1.02391 1.05359 1.06576 1.09888 1.11956 1.14924 1.18657 1.26191 1.30133 1.33251 1.45997 1.47797 1.63280 1.66620 22.37012 22.46663 22.51246 22.55563 22.61168 31.45516 31.48125 31.50583 41.46460 41.56756 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C H H H H H H H H H H H -0.456218 -0.310319 -0.111874 -0.369883 -0.374308 -0.319649 -0.322560 -0.329346 -0.318016 0.193738 0.203832 0.225498 0.234233 0.203210 0.212917 0.223134 0.331192 0.331868 0.212631 0.189235 0.350685 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N N C C C C C -0.105533 -0.310319 -0.111874 -0.038691 -0.042440 0.109682 0.114882 0.106705 0.083850 0.193738 0.00000 1.77898971e+00 1.45456203e-02 2.30455890e-01 1.03848277e+02 8.31012612e-01 7.62905090e+01 6.34721426e+00 2.39518759e-01 5.95033086e+01 -19.5625 -10.9452 -2.6200 -0.0003 -0.0003 -0.0001 46.8462 66.0848 82.3021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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