Gaussian 09 GINC-KIMIK2032 CBGUSER 000198903 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11519999999996 1 1 AuxInfo=1/0/N:11,12,14,8,9,6,7,10,13,5,3,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,13.1/rA:32OO1NNNCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3;s4s6;s3;s3;s4;s8;s9;s1s2s10;s10;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23932.inp" -scrdir="/scratch/" chk=000198903.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198903 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 5 13 13 6 8 9 5 7 10 29 7 15 16 17 18 11 19 20 12 21 22 13 14 23 24 25 26 27 28 30 31 32 1.4076 1.4478 1.1779 1.4856 1.5033 1.4996 1.4224 1.4887 1.3264 1.0457 1.5553 1.1106 1.1109 1.1221 1.1206 1.5262 1.1134 1.1117 1.526 1.1121 1.1182 1.5232 1.4588 1.0981 1.0982 1.098 1.0984 1.0923 1.1013 1.1137 1.1052 1.1159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 6 6 8 5 5 7 1 1 4 3 3 3 7 7 15 4 4 4 6 6 17 3 3 3 11 11 19 3 3 3 12 12 21 4 4 13 8 8 8 23 23 24 9 9 9 26 26 27 1 1 2 10 10 10 30 30 31 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 8 9 9 7 10 10 4 29 29 7 15 16 15 16 16 6 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 14 14 23 24 25 24 25 25 26 27 28 27 28 28 2 10 10 30 31 32 31 32 32 108.735 112.494 113.1309 112.399 118.7748 111.1701 129.4701 106.4388 106.1635 115.1308 102.7607 113.2971 113.0967 110.6356 110.5446 106.563 111.2156 110.286 109.7323 110.1961 110.2863 104.9454 109.5009 112.2355 109.0193 110.1123 109.1947 106.6989 111.1166 112.6118 107.1144 110.5375 108.9177 106.3065 107.8767 129.2307 122.8889 111.938 112.3728 110.938 106.6893 107.615 106.9983 111.5171 113.2257 110.1819 108.5406 106.3229 106.7115 120.1447 103.2276 136.5963 112.2185 114.9864 111.5202 106.554 104.4761 106.3504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 13 13 5 5 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 7 7 10 10 5 5 5 10 10 10 5 5 7 7 3 3 3 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 14 14 4 4 4 13 13 13 1 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 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 5 5 13 13 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 7 7 7 7 7 7 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 4 29 2 10 7 15 16 7 15 16 11 19 20 11 19 20 12 21 22 12 21 22 1 29 1 29 6 17 18 6 17 18 13 14 13 14 4 17 18 4 17 18 4 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 30 31 32 30 31 32 -15.9483 -139.0773 -171.1252 10.5906 -116.9615 2.4413 123.8448 114.3287 -126.2685 -4.865 156.2397 -81.1536 36.8334 -74.6699 47.9368 165.9238 -68.1184 56.5094 173.0284 163.1229 -72.2494 44.2697 -172.2786 -54.9562 15.667 132.9894 94.8779 -27.6908 -142.8218 -94.7346 142.6967 27.5657 -8.8496 170.4465 -179.8193 -0.5232 172.8858 -64.4937 50.9065 51.6472 174.2677 -70.332 -66.1559 56.4646 171.8648 -51.1329 68.906 -171.3593 -174.9949 -54.956 64.7787 68.1653 -171.7958 -52.0611 -51.5176 71.2428 -169.3433 -177.3078 -54.5474 64.8666 66.2467 -170.9929 -51.5789 -1.0901 -178.9306 179.5592 1.7187 139.7146 17.7156 -103.4566 -41.0832 -163.0822 75.7456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6631 LenP2D= 21952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.18D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00016643 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.73883 2.83515 2.31928 2.69408 2.79785 2.79949 2.71378 2.75585 2.54638 1.96740 3.06867 2.09375 2.09358 2.08065 2.07960 2.92518 2.09436 2.09133 2.92620 2.09578 2.08622 2.77864 2.81697 2.08866 2.08586 2.08695 2.08559 2.09089 2.08685 2.08436 2.08113 2.09442 1.86494 2.10250 2.09950 2.07997 2.05973 1.94675 2.27444 1.85688 1.88885 1.97176 1.97263 1.94618 1.92039 1.85328 1.87770 1.88998 1.94839 1.89468 1.89765 1.91502 1.90541 1.90209 2.00416 1.88900 1.88453 1.90090 1.92085 1.85873 2.01806 1.89601 1.86734 1.90762 1.90616 1.86229 1.91063 2.21210 2.15798 1.95687 1.94353 1.91294 1.88746 1.88471 1.87558 1.94780 1.95749 1.90917 1.89893 1.88402 1.86312 2.12697 1.82942 2.32680 1.90756 1.98130 1.92376 1.89946 1.85806 1.88951 -0.16422 -2.28794 -3.02966 0.10984 -1.42036 0.66596 2.76343 1.66780 -2.52906 -0.43159 1.89988 -2.25573 -0.25016 -1.18887 0.93870 2.94426 -1.23573 0.91571 2.92012 1.85312 -2.27862 -0.27421 -2.91109 -0.84106 0.16578 2.23581 1.61400 -0.49909 -2.56610 -1.44861 2.72149 0.65447 -0.09590 2.97180 2.97073 -0.24475 -3.13322 -1.03200 1.05142 1.01094 3.11216 -1.08760 -1.00961 1.09161 -3.10815 -1.05536 1.06212 3.13505 3.10672 -1.05898 1.01395 1.07513 -3.09057 -1.01764 -0.98378 1.15209 -3.06742 -3.12910 -0.99323 1.07044 1.12267 -3.02464 -0.96097 -0.01092 3.12823 -3.08140 0.05775 2.61744 0.49352 -1.62943 -0.60784 -2.73177 1.42846 0.00007 -0.00011 -0.00010 -0.00018 -0.00009 -0.00009 0.00004 -0.00001 0.00000 0.00000 0.00021 -0.00007 0.00000 -0.00006 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00003 -0.00002 0.00007 0.00001 0.00000 0.00002 0.00004 0.00005 0.00000 -0.00001 -0.00004 0.00004 -0.00003 0.00003 -0.00006 0.00010 -0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00002 0.00000 0.00009 0.00000 -0.00002 -0.00005 -0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00007 0.00000 -0.00005 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00007 -0.00003 -0.00004 -0.00001 -0.00001 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00000 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0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00006 0.00002 0.00004 0.00008 -0.00001 -0.00002 -0.00005 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00003 -0.00002 0.00004 -0.00001 0.00005 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00006 0.00003 0.00004 0.00008 0.00004 0.00005 0.00002 -0.00002 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00005 0.00005 0.00004 -0.00003 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 2.73893 2.83505 2.31922 2.69416 2.79790 2.79946 2.71382 2.75588 2.54635 1.96742 3.06860 2.09376 2.09356 2.08067 2.07960 2.92522 2.09435 2.09135 2.92623 2.09578 2.08626 2.77875 2.81693 2.08865 2.08585 2.08694 2.08557 2.09086 2.08686 2.08439 2.08116 2.09442 1.86493 2.10243 2.09959 2.07994 2.05975 1.94675 2.27443 1.85688 1.88882 1.97178 1.97270 1.94618 1.92035 1.85329 1.87768 1.88996 1.94832 1.89468 1.89770 1.91510 1.90541 1.90205 2.00429 1.88897 1.88452 1.90083 1.92082 1.85874 2.01811 1.89603 1.86735 1.90755 1.90615 1.86229 1.91062 2.21206 2.15803 1.95688 1.94358 1.91294 1.88743 1.88472 1.87554 1.94785 1.95752 1.90914 1.89891 1.88399 1.86312 2.12691 1.82944 2.32684 1.90764 1.98129 1.92373 1.89942 1.85806 1.88951 -0.16425 -2.28796 -3.02966 0.10986 -1.42040 0.66599 2.76341 1.66778 -2.52902 -0.43160 1.89993 -2.25571 -0.25016 -1.18884 0.93870 2.94425 -1.23567 0.91574 2.92016 1.85320 -2.27858 -0.27416 -2.91107 -0.84107 0.16579 2.23578 1.61401 -0.49912 -2.56611 -1.44858 2.72147 0.65448 -0.09589 2.97181 2.97073 -0.24475 -3.13319 -1.03198 1.05145 1.01092 3.11213 -1.08763 -1.00960 1.09161 -3.10814 -1.05536 1.06212 3.13503 3.10673 -1.05897 1.01394 1.07518 -3.09051 -1.01760 -0.98382 1.15209 -3.06744 -3.12915 -0.99324 1.07041 1.12267 -3.02461 -0.96095 -0.01095 3.12824 -3.08142 0.05776 2.61743 0.49351 -1.62941 -0.60786 -2.73178 1.42849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000038 0.000550 0.000166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.322306e-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 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 5 13 13 6 8 9 5 7 10 29 7 15 16 17 18 11 19 20 12 21 22 13 14 23 24 25 26 27 28 30 31 32 1.4493 1.5003 1.2273 1.4256 1.4806 1.4814 1.4361 1.4583 1.3475 1.0411 1.6239 1.108 1.1079 1.101 1.1005 1.5479 1.1083 1.1067 1.5485 1.109 1.104 1.4704 1.4907 1.1053 1.1038 1.1044 1.1036 1.1064 1.1043 1.103 1.1013 1.1083 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0002|-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|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 6 6 8 5 5 7 1 1 4 3 3 3 7 7 15 4 4 4 6 6 17 3 3 3 11 11 19 3 3 3 12 12 21 4 4 13 8 8 8 23 23 24 9 9 9 26 26 27 1 1 2 10 10 10 30 30 31 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 8 9 9 7 10 10 4 29 29 7 15 16 15 16 16 6 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 14 14 23 24 25 24 25 25 26 27 28 27 28 28 2 10 10 30 31 32 31 32 32 106.853 120.4642 120.2924 119.1737 118.014 111.5407 130.316 106.3916 108.2232 112.9737 113.0236 111.5079 110.0303 106.1849 107.5845 108.288 111.6348 108.5574 108.7276 109.7225 109.1717 108.9818 114.83 108.232 107.9757 108.9136 110.0566 106.4977 115.6261 108.6336 106.991 109.2985 109.215 106.7013 109.4709 126.744 123.6431 112.1205 111.3561 109.6034 108.1437 107.986 107.4626 111.601 112.156 109.3876 108.8006 107.9462 106.7491 121.8661 104.8179 133.3158 109.2951 113.5201 110.2231 108.8312 106.4589 108.2612 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 13 13 5 5 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 7 7 10 10 5 5 5 10 10 10 5 5 7 7 3 3 3 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 14 14 4 4 4 13 13 1 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 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 13 13 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 7 7 7 7 7 7 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 4 29 2 10 7 15 16 7 15 16 11 19 20 11 19 20 12 21 22 12 21 22 1 29 1 29 6 17 18 6 17 18 13 14 13 14 4 17 18 4 17 18 4 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 30 31 32 30 31 -9.4094 -131.0893 -173.587 6.2932 -81.3808 38.1568 158.3329 95.558 -144.9044 -24.7283 108.8552 -129.244 -14.3334 -68.1175 53.7833 168.6939 -70.802 52.4665 167.3107 106.176 -130.5555 -15.7112 -166.793 -48.189 9.4985 128.1025 92.4754 -28.5959 -147.027 -82.9991 155.9296 37.4986 -5.4949 170.2719 170.2102 -14.023 -179.5204 -59.1293 60.2421 57.9223 178.3134 -62.3151 -57.8466 62.5445 -178.084 -60.4679 60.8552 179.625 178.0019 -60.675 58.0948 61.6004 -177.0765 -58.3066 -56.3666 66.01 -175.7504 -179.2845 -56.9079 61.3317 64.3242 -173.2992 -55.0596 -0.6257 179.2343 -176.5514 3.3087 149.9684 28.2766 -93.3596 -34.8269 -156.5188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:11,12,14,8,9,6,7,10,13,5,3,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,13.1/rA:32OO1NNNCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3;s4s6;s3;s3;s4;s8;s9;s1s2s10;s10;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279553 0.000000 5.788360 7.022702 0.000000 2.266600 3.471977 3.725879 0.000000 1.407558 3.421187 4.628197 1.422366 0.000000 4.423316 5.684450 1.485572 2.512093 3.383838 0.000000 3.667983 4.924815 2.376223 1.488653 2.505538 1.555264 0.000000 6.765856 7.639454 1.503275 4.657381 5.765676 2.485068 3.452622 0.000000 6.555109 8.091140 1.499597 4.734490 5.309370 2.491183 3.431292 2.495326 0.000000 2.329290 2.512906 4.626472 1.326441 2.268321 3.431425 2.546755 5.250664 5.813997 0.000000 7.949443 8.793617 2.474059 5.737141 6.863120 3.772317 4.396857 1.526218 3.100865 6.323004 0.000000 6.261355 8.071912 2.495225 4.674619 4.909718 3.061938 3.463708 3.823651 1.525957 5.922417 4.285694 0.000000 1.447803 1.177889 5.916621 2.306534 2.320871 4.585350 3.776694 6.634315 6.951740 1.523224 7.783149 6.898719 0.000000 3.734279 3.198417 4.876403 2.516989 3.691205 3.943358 3.195442 5.114027 6.262451 1.458826 6.038272 6.618788 2.619476 0.000000 4.496313 5.378439 2.178376 2.719041 3.749051 1.110576 2.206731 2.527515 3.305475 3.243449 3.975020 4.109876 4.396626 3.519814 0.000000 4.277842 5.840131 2.176155 2.830217 3.248361 1.110852 2.205775 3.284262 2.537725 3.883293 4.584496 2.854411 4.744805 4.673573 1.780657 0.000000 3.983575 5.549730 2.655299 2.152533 2.627550 2.209716 1.122074 3.983674 3.303354 3.357646 4.712731 2.861663 4.382785 4.142265 3.132880 2.533997 0.000000 4.383864 5.243780 2.538720 2.144393 3.357648 2.209808 1.120644 3.273558 3.815635 2.755242 3.950435 4.010139 4.181444 2.900787 2.627323 3.130105 1.778617 0.000000 7.255413 8.148948 2.183169 5.308472 6.324443 2.953948 4.225326 1.113397 2.701851 5.894005 2.176610 4.192697 7.177898 5.809513 2.818874 3.483261 4.768563 4.230774 0.000000 6.410600 6.977022 2.141218 4.312324 5.571663 2.569675 3.333007 1.111658 3.434007 4.640929 2.163507 4.630293 6.058816 4.273631 2.229714 3.531876 4.112986 2.987039 1.785142 0.000000 6.737249 8.296564 2.183551 5.126051 5.599528 2.770627 4.017194 2.892337 1.112077 6.174549 3.734590 2.180810 7.195235 6.685926 3.379550 2.490105 4.015002 4.554675 2.669396 3.793293 0.000000 7.593322 9.048038 2.118045 5.667283 6.329684 3.424293 4.274174 2.591100 1.118208 6.687392 2.643103 2.164569 7.913651 6.977122 4.131030 3.623887 4.121414 4.430922 2.759594 3.667963 1.784773 0.000000 7.771044 8.590060 2.679425 5.512802 6.648433 3.923013 4.145658 2.188015 3.438398 6.085643 1.098092 4.306038 7.574705 5.768511 4.257968 4.822837 4.352809 3.508049 3.103476 2.577453 4.293911 3.046531 0.000000 8.562397 9.603470 2.826086 6.399103 7.392375 4.267047 4.987049 2.193503 2.886982 7.130580 1.098236 4.037649 8.546445 6.987857 4.625704 4.889561 5.112381 4.685855 2.514054 3.095000 3.481495 2.079329 1.761985 0.000000 8.680568 9.309075 3.433897 6.473827 7.687157 4.587471 5.233963 2.175491 4.113026 6.892292 1.098031 5.366524 8.371863 6.404462 4.571043 5.439280 5.671167 4.688751 2.554947 2.459088 4.610561 3.617126 1.772354 1.765465 0.000000 6.308636 8.043605 2.705265 4.608725 4.908883 3.370016 3.322645 4.020303 2.182800 5.824992 4.226868 1.098419 6.867751 6.446582 4.450494 3.433864 2.533718 3.655482 4.630543 4.738975 3.103603 2.557878 3.969321 4.052498 5.323279 0.000000 5.438517 7.390938 2.880298 4.142142 4.122404 2.887528 3.201766 4.320674 2.199117 5.443265 5.051552 1.092251 6.232077 6.341501 3.935797 2.373534 2.567955 4.003127 4.648845 4.970067 2.527252 3.098802 5.075161 4.945724 6.112932 1.778348 0.000000 7.182144 9.082086 3.442562 5.728361 5.841667 4.094236 4.558730 4.615508 2.168170 6.995358 4.912011 1.101293 7.912881 7.718729 5.100633 3.765221 3.900182 5.095204 4.838684 5.528552 2.551548 2.444231 4.993835 4.435191 5.965539 1.760493 1.760013 0.000000 1.973360 4.147413 4.518571 2.092821 1.045687 3.263496 2.802204 5.739890 4.945425 3.086169 6.910785 4.485103 3.106622 4.480399 3.715341 2.790151 2.796277 3.838216 6.156960 5.698293 5.078350 6.024558 6.819451 7.320565 7.783281 4.685036 3.563359 5.322179 0.000000 4.124687 3.064989 5.623196 3.335686 4.377407 4.621022 4.127818 5.688996 7.009401 2.144078 6.692759 7.481999 2.835354 1.113655 3.975738 5.277532 5.130969 3.917240 6.242943 4.753449 7.308512 7.733690 6.539873 7.674014 6.938359 7.406955 7.169785 8.573432 5.096538 0.000000 4.481662 4.247625 4.144709 2.782279 4.151349 3.455786 2.924387 4.172377 5.606282 2.170640 5.022499 6.145649 3.559379 1.105189 2.986454 4.362753 3.941145 2.399182 4.906924 3.270877 6.070120 6.208748 4.784298 6.012838 5.326584 5.974743 6.033040 7.238732 4.813960 1.778490 0.000000 4.218387 3.460337 5.568128 3.155651 4.206115 4.782570 3.784373 5.820026 6.959761 2.137246 6.542197 7.203378 3.053615 1.115927 4.497482 5.553449 4.565981 3.291467 6.624154 4.989259 7.502401 7.607628 6.106380 7.508243 6.883570 6.875558 6.969738 8.299663 5.122024 1.762623 1.777953 0.000000 1.3038739 0.3050540 0.2591763 -10.21293 -10.18037 -10.13028 -10.09288 -10.08432 -10.04711 -10.04545 -10.00209 -9.98821 -1.27786 -1.18546 -1.12166 -0.98310 -0.98250 -0.90201 -0.86142 -0.81333 -0.80325 -0.77770 -0.75303 -0.72437 -0.70824 -0.68316 -0.65934 -0.63683 -0.63238 -0.59787 -0.58742 -0.56995 -0.55971 -0.55543 -0.55209 -0.54857 -0.52878 -0.52812 -0.52349 -0.51370 -0.50641 -0.48952 -0.47634 -0.45651 -0.44721 -0.43654 -0.43108 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4.393589 3.112077 2.566392 3.080722 2.592007 4.184923 0.000000 5.464156 7.435757 2.918023 4.107065 4.076243 3.098848 3.125981 4.154681 2.216819 5.427169 4.381653 1.106449 6.217037 6.307555 4.205685 2.889540 2.323581 3.838244 4.748089 4.873327 2.532583 3.111829 4.242216 4.099413 5.482967 1.797039 0.000000 7.203522 9.133200 3.489463 5.770130 5.835658 4.245360 4.622544 4.447769 2.180040 7.048931 4.516798 1.104312 7.919297 7.781015 5.289550 4.097445 3.920165 5.145151 4.697979 5.417678 2.517977 2.473678 4.702744 3.850587 5.518504 1.785667 1.774253 0.000000 2.031787 4.244422 4.350968 2.076847 1.041101 3.187286 2.705284 5.609798 4.687685 3.071607 6.284663 4.493071 3.128818 4.480672 3.720675 2.630178 2.635586 3.735324 6.409549 5.647856 4.554536 5.787952 5.852251 6.587913 7.273290 4.984171 3.544445 5.247495 0.000000 4.145639 2.910954 5.711220 3.358324 4.407192 4.583064 4.132828 5.837718 7.060232 2.127282 6.514569 7.577336 2.760018 1.102996 3.855332 5.090873 5.132511 3.928703 6.652050 4.968261 7.294254 7.799073 6.024773 7.472779 6.876210 7.602048 7.187856 8.648078 5.090879 0.000000 4.510911 4.172441 4.260234 2.784315 4.170289 3.382993 2.917774 4.199045 5.669122 2.178356 4.743158 6.193771 3.509912 1.101287 2.765428 4.188375 3.951801 2.415671 5.091177 3.358849 6.096680 6.310201 4.252489 5.721545 5.102927 6.090989 5.978731 7.287783 4.759091 1.792654 0.000000 4.254655 3.485564 5.694924 3.092100 4.203211 4.711597 3.719764 5.749377 6.986818 2.143063 6.013334 7.202288 3.073513 1.108321 4.307058 5.373298 4.530839 3.231792 6.729092 5.016064 7.437480 7.719355 5.273786 6.931127 6.382238 7.002618 6.806859 8.296300 5.075833 1.771354 1.790571 0.000000 1.2830949 0.3119776 0.2708550 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= 172 172 172 172 172 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6662 LenP2D= 22104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.06D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -666.833024738000 -666.564468541411 0.268556196589 -666.956431220857 -0.391962679446 -665.051562712826 1.904868508032 -667.086039094732 -2.034476381906 -665.921784218424 1.164254876308 -667.072883393738 -1.151099175314 -666.913279863730 0.159603530008 -667.217606922447 -0.304327058717 -667.229527939615 -0.011921017168 -667.236406160715 -0.006878221099 -667.236899103354 -0.000492942639 -667.236947279364 -0.000048176011 -667.236953678896 -0.000006399532 -667.236954532574 -0.000000853678 -667.236941292949 0.000013239626 -667.236941457575 -0.000000164627 -667.236941187400 0.000000270175 -667.236941419544 -0.000000232144 -667.236941505318 -0.000000085774 -667.236941513044 -0.000000007726 -667.236941513325 -0.000000000281 -667.236941513387 -0.000000000062 -667.236941513385 0.000000000003 -667.236941513375 0.000000000010 -667.236941513 25 6.645106571218e+02 -3.415002989086e+03 1.144989137606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.72660838e-01 -3.04720298e-01 3.99808801e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014683852 0.017419315 0.002976034 -0.072090589 -0.037980723 0.012627933 -0.002183818 -0.001557587 0.030857453 0.006928934 0.001191969 -0.019527870 0.018145859 0.015838542 0.005635961 0.009655730 0.000052698 -0.005790820 -0.000766774 0.000614420 -0.011308291 -0.001027617 -0.002471440 -0.007948726 0.009104982 -0.004370039 -0.010287979 -0.025027105 0.006561877 0.012372677 0.006164867 -0.005248663 -0.002345895 0.008161091 0.005546706 -0.004005657 0.075937494 0.013314255 -0.014134875 0.004789257 -0.026156284 -0.005041315 0.002411004 -0.000154383 -0.003191313 0.001691506 -0.000353725 -0.002129320 -0.007713728 -0.006632051 0.009253810 -0.005451619 0.006688367 0.010189726 -0.001366549 0.002250740 0.000583960 0.000753206 0.003347460 -0.000928179 -0.002186648 -0.001830100 0.001846681 -0.009139078 0.002787673 0.002184926 -0.004186589 0.000129004 -0.002438231 0.003348206 0.001397509 0.001306117 0.001680130 -0.003797667 0.001825469 -0.000106791 -0.002772112 -0.003630958 -0.007919434 0.003805954 0.004245369 0.001019566 0.001913243 0.001729402 0.004424016 -0.003581086 -0.005796751 0.000240676 0.006915326 -0.001937446 -0.000709186 0.003623014 -0.000033438 0.000102851 0.003507787 0.002841543 0.075937494 0.013918919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -667.256289762582 -667.256290088087 -0.000000325504 -667.256503837989 -0.000213749902 -667.256471568469 0.000032269520 -667.256502063542 -0.000030495073 -667.256504693516 -0.000002629973 -667.256504713326 -0.000000019810 -667.256504732546 -0.000000019220 -667.256504732844 -0.000000000298 -667.256504732998 -0.000000000154 -667.256504733026 -0.000000000028 -667.256504733 11 6.641635644715e+02 -3.415089883833e+03 1.145243204057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13277 0.85876 0.99161 0.92496 0.92780 1.11679 1.25209 0.21360 0.29864 0.43264 1.13262 0.85899 0.99352 0.84930 1.08758 1.23445 1.02742 0.19867 0.39007 0.33090 1.15917 0.83126 0.81800 0.66420 0.91949 0.94740 1.19653 0.02550 0.05150 0.42211 1.15937 0.83082 0.85090 0.70180 1.01522 0.92068 1.08881 0.09588 0.02191 0.36645 1.15986 0.83030 0.90041 0.81126 0.80181 0.88662 1.18214 0.06340 0.09098 0.38275 1.17435 0.81425 0.73636 0.63318 0.80974 0.97156 0.84489 0.04389 0.24610 0.10465 1.17437 0.81408 0.74117 0.69496 0.70414 0.99622 0.92750 0.01586 0.27499 0.11106 1.17435 0.81429 0.73635 0.62652 0.92844 0.78377 0.91329 0.18174 0.08462 0.11970 1.17434 0.81429 0.73590 0.62648 0.89256 0.81957 0.91661 0.16820 0.07395 0.13396 1.17438 0.81422 0.77456 0.30791 0.85128 0.91659 0.79059 0.00183 -0.08052 0.16708 1.17425 0.81439 0.72700 0.68621 0.91643 0.93708 0.85628 0.18911 0.22955 0.10798 1.17425 0.81438 0.72690 0.68643 0.92009 0.90748 0.88126 0.20974 0.18142 0.14497 1.17457 0.81398 0.80270 0.27770 0.90815 0.76665 0.79915 0.08507 0.08981 0.15630 1.17413 0.81438 0.72596 0.71771 0.96561 0.83027 0.96131 0.19438 0.08980 0.22506 0.51153 0.23795 0.51248 0.26263 0.50643 0.19990 0.50760 0.21335 0.51091 0.23072 0.51539 0.27205 0.51212 0.24709 0.51316 0.24431 0.51137 0.28458 0.50996 0.25340 0.50581 0.24262 0.50940 0.25244 0.51342 0.29765 0.50534 0.23434 0.48075 0.16415 0.49702 0.20144 0.50595 0.24892 0.49433 0.21165 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.149641 -0.103519 -0.035156 -0.051843 -0.109545 -0.378982 -0.454362 -0.363073 -0.355853 0.282077 -0.638272 -0.646929 0.125911 -0.698619 0.250511 0.224885 0.293672 0.279044 0.258376 0.212561 0.240788 0.242525 0.204048 0.236633 0.251567 0.238166 0.188930 0.260321 0.355094 0.301535 0.245128 0.294023 1.00000 2.10880108e+00 -3.84285544e-01 3.24285179e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3600 -0.9768 0.8243 5.5103 -70.5866 -66.4336 -81.2707 4.9591 3.9126 3.6001 2.1770 6.3300 -8.5071 4.9591 3.9126 3.6001 107.4702 -4.4222 -40.7583 -8.9389 -9.4461 -17.6775 -15.0657 -1.1732 -7.6549 -3.1886 -3931.6282 -850.5155 -310.4728 -22.6704 83.0248 -5.7268 0.1597 -16.1122 -6.9801 -718.0260 -690.0798 -201.0671 10.6567 -4.0145 -4.6511 0 -667.2565047 7.675E-9 6.033E-5 1.6185734,4.7062359,-6.3248094,3.686934,2.9089465,2.6766167 C01 [X(C9H18N3O2)] 1.7992501 -0.3980075 -0.0024028 @ -0.000089131 -0.000136198 0.000031920 0.000096360 0.000050562 0.000010374 -0.000024343 -0.000004935 0.000116569 0.000045063 -0.000043813 -0.000009459 0.000018840 0.000058717 -0.000026453 0.000235866 -0.000045892 0.000175128 -0.000169541 0.000042410 -0.000192760 -0.000053330 -0.000008718 -0.000092321 -0.000120272 -0.000014732 -0.000045169 0.000072114 -0.000002086 -0.000001896 -0.000027195 0.000088331 0.000072089 0.000029205 -0.000035668 0.000051211 -0.000136998 0.000083244 0.000022162 -0.000109140 0.000010096 -0.000083780 0.000070387 0.000035651 -0.000036466 0.000002496 -0.000000876 0.000010005 0.000014577 -0.000048810 0.000043624 0.000015779 0.000001620 0.000010128 -0.000015212 0.000040819 0.000000706 -0.000012152 0.000008101 -0.000003369 0.000003661 0.000031765 0.000016936 -0.000020090 -0.000016130 -0.000003521 0.000010323 -0.000012333 -0.000021100 0.000013086 -0.000000346 -0.000051273 0.000005797 -0.000037369 0.000001296 0.000014336 -0.000006248 -0.000050122 0.000007052 0.000005759 0.000005810 0.000015423 -0.000022928 0.000009031 0.000018014 -0.000000653 -0.000006453 0.000018987 0.000008089 -0.000033622 0.000027102 -0.000022371 0.000055624 0.000042934 -0.000005054 0.000025150 182.11519999999996 AuxInfo=1/0/N:11,12,14,8,9,6,7,10,13,5,3,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,13.1/rA:32OO1NNNCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3;s4s6;s3;s3;s4;s8;s9;s1s2s10;s10;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000198903 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H18N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11519999999996 1 1 AuxInfo=1/0/N:11,12,14,8,9,6,7,10,13,5,3,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,13.1/rA:32OO1NNNCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3;s4s6;s3;s3;s4;s8;s9;s1s2s10;s10;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31694.inp" -scrdir="/scratch/" chk=000198903-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198903 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000270 0.000063 0.178698 0.030542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.521522e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.4266452255 176 408 176 54 54 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:11,12,14,8,9,6,7,10,13,5,3,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,13.1/rA:32OO1NNNCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3;s4s6;s3;s3;s4;s8;s9;s1s2s10;s10;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.387763 0.000000 5.773744 6.978244 0.000000 2.310316 3.507994 3.809205 0.000000 1.449326 3.532815 4.627219 1.436072 0.000000 4.415950 5.586456 1.425643 2.551452 3.393005 0.000000 3.671164 4.914141 2.545642 1.458335 2.481199 1.623868 0.000000 6.786552 7.639018 1.480558 4.631955 5.705132 2.522856 3.345812 0.000000 6.441805 7.989267 1.481428 4.721856 5.192753 2.521451 3.482103 2.554410 0.000000 2.354003 2.478785 4.693957 1.347488 2.301958 3.396224 2.546625 5.272180 5.802592 0.000000 7.453879 8.350634 2.552048 5.183772 6.255582 3.569479 3.796018 1.547937 3.229579 5.884442 0.000000 6.362917 8.179286 2.564500 4.758506 4.975368 3.251559 3.546463 3.588782 1.548476 6.014573 3.706834 0.000000 1.500299 1.227313 5.868299 2.301880 2.369017 4.482043 3.732462 6.609254 6.830110 1.470394 7.290529 6.962605 0.000000 3.797272 3.158039 4.990379 2.537949 3.743017 3.903759 3.196298 5.148399 6.312071 1.490678 5.677056 6.694569 2.610146 0.000000 4.514061 5.219784 2.101966 2.746004 3.785017 1.107962 2.206248 2.700307 3.392388 3.143986 3.925802 4.313296 4.256252 3.366209 0.000000 4.113680 5.572785 2.083701 2.767745 3.149028 1.107875 2.225165 3.422390 2.610653 3.699032 4.505184 3.256203 4.474128 4.511164 1.795917 0.000000 3.956476 5.567041 2.813914 2.088309 2.557254 2.248543 1.101032 3.761677 3.304488 3.359901 3.949098 2.897213 4.349189 4.157384 3.117808 2.570940 0.000000 4.390091 5.233559 2.813226 2.090054 3.330401 2.240917 1.100475 3.105838 3.935825 2.764755 3.270104 4.043338 4.146418 2.902835 2.539249 3.126073 1.792078 0.000000 7.660239 8.499423 2.108815 5.599794 6.613025 3.279899 4.355042 1.108287 2.769813 6.212884 2.176367 4.034120 7.501531 6.067507 3.364253 3.996645 4.737960 4.199334 0.000000 6.518114 7.038918 2.104315 4.374857 5.607516 2.566723 3.305701 1.106685 3.453227 4.743239 2.189945 4.483675 6.110848 4.381914 2.300867 3.573496 4.001985 2.911564 1.774728 0.000000 6.364912 7.982523 2.115303 4.952711 5.233447 2.751542 3.940109 3.329113 1.109042 6.007126 4.253809 2.182400 6.862868 6.653686 3.534220 2.414536 3.819126 4.590779 3.381807 4.077971 0.000000 7.509765 8.960414 2.090273 5.699639 6.264229 3.395904 4.388175 2.556859 1.103982 6.716454 3.070030 2.177565 7.818834 7.067582 4.105617 3.611391 4.245177 4.654934 2.392859 3.595116 1.775520 0.000000 6.881465 7.760094 2.860815 4.592867 5.677868 3.521268 3.260716 2.214999 3.641773 5.286730 1.105271 3.783835 6.698360 5.088058 3.928541 4.498536 3.361024 2.559958 3.113111 2.570869 4.676179 3.757275 0.000000 7.970953 9.104324 2.851331 5.773818 6.674285 4.060838 4.324760 2.204287 2.987481 6.638110 1.103790 3.239384 7.986816 6.597778 4.619773 4.828741 4.219137 3.973472 2.536219 3.114211 4.064194 2.612039 1.788796 0.000000 8.308208 8.984350 3.483698 6.011897 7.180967 4.459834 4.700604 2.182388 4.209794 6.549521 1.104364 4.772798 7.996221 6.112484 4.616647 5.443927 4.957543 4.028675 2.493298 2.511458 5.188897 3.886502 1.787474 1.780327 0.000000 6.698670 8.396704 2.838187 4.894301 5.268315 3.613566 3.575305 3.491617 2.207735 6.111023 3.150259 1.103647 7.178320 6.639446 4.624835 3.902741 2.874039 3.797664 4.056253 4.393589 3.112077 2.566392 3.080722 2.592007 4.184922 0.000000 5.464156 7.435757 2.918023 4.107066 4.076244 3.098847 3.125982 4.154681 2.216819 5.427169 4.381653 1.106449 6.217037 6.307555 4.205685 2.889540 2.323581 3.838244 4.748089 4.873327 2.532583 3.111829 4.242216 4.099412 5.482967 1.797039 0.000000 7.203522 9.133200 3.489462 5.770130 5.835658 4.245360 4.622544 4.447769 2.180040 7.048930 4.516797 1.104312 7.919296 7.781014 5.289549 4.097444 3.920164 5.145151 4.697979 5.417677 2.517977 2.473677 4.702744 3.850587 5.518504 1.785667 1.774252 0.000000 2.031787 4.244422 4.350969 2.076847 1.041102 3.187287 2.705284 5.609798 4.687685 3.071607 6.284663 4.493071 3.128818 4.480672 3.720676 2.630178 2.635586 3.735324 6.409549 5.647856 4.554536 5.787953 5.852251 6.587913 7.273290 4.984171 3.544445 5.247494 0.000000 4.145639 2.910954 5.711221 3.358324 4.407192 4.583065 4.132828 5.837718 7.060232 2.127282 6.514570 7.577336 2.760018 1.102997 3.855332 5.090874 5.132511 3.928703 6.652051 4.968262 7.294254 7.799074 6.024773 7.472779 6.876210 7.602048 7.187857 8.648078 5.090879 0.000000 4.510911 4.172442 4.260234 2.784315 4.170289 3.382993 2.917773 4.199045 5.669121 2.178356 4.743158 6.193770 3.509913 1.101288 2.765428 4.188376 3.951801 2.415671 5.091177 3.358849 6.096680 6.310201 4.252488 5.721544 5.102927 6.090989 5.978731 7.287783 4.759092 1.792655 0.000000 4.254655 3.485563 5.694924 3.092100 4.203210 4.711596 3.719763 5.749376 6.986818 2.143063 6.013335 7.202288 3.073513 1.108321 4.307059 5.373298 4.530839 3.231792 6.729093 5.016064 7.437480 7.719356 5.273787 6.931127 6.382238 7.002618 6.806859 8.296300 5.075833 1.771354 1.790571 0.000000 C9H18N3O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:11,12,14,8,9,6,7,10,13,5,3,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,13.1/rA:32OO1NNNCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s3;s4s6;s3;s3;s4;s8;s9;s1s2s10;s10;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s5;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2830951 0.3119776 0.2708550 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= 7260 NPrTT= 36394 LenC2= 6662 LenP2D= 22104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.06D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -666.836890222226 -666.542583695856 0.294306526371 -666.951889778893 -0.409306083037 -664.736301011875 2.215588767018 -667.115871456915 -2.379570445041 -667.216144867063 -0.100273410148 -667.228960341846 -0.012815474783 -667.249446703092 -0.020486361245 -667.254943963275 -0.005497260184 -667.256188643017 -0.001244679742 -667.256261330400 -0.000072687382 -667.256284065227 -0.000022734827 -667.256285481518 -0.000001416292 -667.256476080368 -0.000190598849 -667.256475797762 0.000000282606 -667.256475680276 0.000000117486 -667.256475379371 0.000000300905 -667.256476416405 -0.000001037033 -667.256476424675 -0.000000008270 -667.256476425488 -0.000000000813 -667.256476425596 -0.000000000108 -667.256476425622 -0.000000000026 -667.256476426 22 6.641637144411e+02 -3.415090190783e+03 1.145243354691e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095548. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.65D-15 1.01D-09 XBig12= 8.01D+03 8.83D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.65D-15 1.01D-09 XBig12= 3.12D+03 9.51D+00. 96 vectors produced by pass 2 Test12= 6.65D-15 1.01D-09 XBig12= 5.37D+00 2.27D-01. 96 vectors produced by pass 3 Test12= 6.65D-15 1.01D-09 XBig12= 1.43D-03 2.73D-03. 48 vectors produced by pass 4 Test12= 6.65D-15 1.01D-09 XBig12= 1.04D-07 3.72D-05. 4 vectors produced by pass 5 Test12= 6.65D-15 1.01D-09 XBig12= 8.97D-12 3.40D-07. 2 vectors produced by pass 6 Test12= 6.65D-15 1.01D-09 XBig12= 9.31D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 438 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.458 9.821 132.523 -9.388 1.748 90.079 1295.831 43.447 276.210 -134.630 22.629 173.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1648.700S Fri Nov 3 03:05:36 2017 -19.01148 -18.93335 -14.30722 -14.29478 -14.16318 -10.19654 -10.16181 -10.12886 -10.10891 -10.07322 -10.06731 -10.06531 -10.01686 -10.01284 -1.23776 -1.14183 -1.09902 -1.00512 -0.96448 -0.90102 -0.84500 -0.82902 -0.81845 -0.76551 -0.75173 -0.72894 -0.70686 -0.69139 -0.66374 -0.63882 -0.61778 -0.60356 -0.58516 -0.57364 -0.55425 -0.54945 -0.54101 -0.53529 -0.53061 -0.52172 -0.51904 -0.51302 -0.50626 -0.50073 -0.48913 -0.46842 -0.46483 -0.46006 -0.44642 -0.43820 -0.43199 -0.40623 -0.38928 -0.32318 -0.28953 -0.18479 -0.16587 -0.14168 -0.11795 -0.09335 -0.08313 -0.07572 -0.06314 -0.04764 -0.04384 -0.03775 -0.02220 -0.02104 -0.01588 -0.00853 -0.00575 -0.00137 0.00630 0.01118 0.01531 0.03209 0.03626 0.03843 0.04713 0.05748 0.06263 0.07354 0.07474 0.08334 0.08809 0.08931 0.09762 0.10175 0.11146 0.12528 0.13324 0.14674 0.14988 0.15560 0.16286 0.17736 0.18432 0.19028 0.19967 0.21135 0.21857 0.22281 0.23356 0.24394 0.25086 0.25514 0.25837 0.27576 0.29818 0.31385 0.31799 0.33404 0.35268 0.37281 0.38110 0.39423 0.39844 0.43948 0.47767 0.51382 0.53746 0.54167 0.58667 0.62800 0.63447 0.64529 0.65086 0.67000 0.69214 0.72131 0.72532 0.75129 0.75864 0.77738 0.78730 0.80297 0.82014 0.82840 0.83540 0.86013 0.89456 0.92596 0.92755 0.93677 0.94999 0.96760 0.97018 0.98075 1.00238 1.00385 1.02171 1.06272 1.07378 1.09775 1.13546 1.15235 1.22882 1.24800 1.26975 1.34313 1.50212 1.54607 22.14548 22.32176 22.37021 22.37562 22.40105 22.43821 22.45520 22.50349 22.51209 31.17542 31.24599 31.33985 41.29997 41.36526 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.149646 -0.103530 -0.035050 -0.051893 -0.109543 -0.379028 -0.454344 -0.363057 -0.355896 0.282164 -0.638302 -0.647020 0.125922 -0.698627 0.250521 0.224891 0.293675 0.279022 0.258365 0.212556 0.240806 0.242532 0.204055 0.236628 0.251573 0.238185 0.188954 0.260342 0.355092 0.301529 0.245114 0.294010 1.00000 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 N N N C C C C C C C C C -0.149646 -0.103530 -0.035050 -0.051893 0.245549 0.096384 0.118352 0.107864 0.127441 0.282164 0.053954 0.040461 0.125922 0.142027 1.00000 -1.79058293e+00 4.35965930e-01 9.26494941e-03 3.06457808e+02 9.82108768e+00 1.32522670e+02 -9.38837641e+00 1.74829206e+00 9.00794498e+01 -38.6451 -2.6452 -0.0005 -0.0001 0.0002 3.6642 15.0947 28.0278 41.4315 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -38.4323 28.0140 41.2705 49.6096 61.8799 75.6766 108.9401 115.8604 157.4978 215.6221 239.1281 251.6505 257.2254 267.1636 292.1657 318.5338 319.7109 416.8325 442.8288 459.1212 494.1345 513.3521 576.3442 595.9585 652.0574 661.4944 680.6127 736.4533 767.8090 779.0356 790.5842 836.0368 879.4846 896.2866 910.1553 976.8525 995.5269 1023.5002 1033.7981 1057.1718 1069.7828 1089.9660 1097.8921 1106.6343 1119.9210 1201.3033 1232.3371 1261.2485 1271.4102 1281.5910 1311.0724 1323.5587 1325.0657 1349.7961 1352.6238 1367.8547 1386.7298 1388.5782 1395.0787 1405.7895 1444.7259 1447.2685 1453.2485 1460.8973 1468.5662 1471.4874 1475.1924 1479.1846 1484.4907 1485.7344 1556.6180 1752.1119 2965.3079 2976.5815 2978.7397 2984.1709 2985.3520 2988.9636 3033.2706 3040.2333 3058.4725 3061.0423 3075.6095 3083.0236 3087.8150 3096.3875 3100.9781 3121.3384 3136.1273 3327.0603 1.1396 3.3262 3.0351 2.9332 4.5022 2.5149 3.2767 2.1116 4.9755 1.3397 1.3962 2.1038 2.5171 3.0138 3.5508 2.3040 2.9260 2.7249 2.1890 3.0717 4.8814 5.2936 5.8155 2.8445 6.8290 6.8153 6.8438 2.4866 1.1501 1.2336 1.2727 5.5602 3.7026 2.6570 2.3205 3.1905 2.8924 1.4583 1.9907 2.0503 1.8852 1.7595 2.2528 1.6256 2.6647 2.0448 1.7477 1.3008 1.2427 1.3381 1.4292 1.2810 1.2231 1.6408 1.4035 1.3700 1.5346 1.2798 1.2443 1.2099 1.0910 1.1138 1.1019 1.0576 1.0715 1.0602 1.0569 1.0689 1.0743 1.0769 4.3275 12.5607 1.0573 1.0635 1.0640 1.0374 1.0437 1.0363 1.1055 1.1029 1.0960 1.0584 1.0898 1.0986 1.1003 1.1003 1.1009 1.1008 1.1088 1.0797 0.0010 0.0015 0.0030 0.0043 0.0102 0.0085 0.0229 0.0167 0.0727 0.0367 0.0470 0.0785 0.0981 0.1267 0.1786 0.1377 0.1762 0.2789 0.2529 0.3815 0.7022 0.8219 1.1381 0.5952 1.7107 1.7571 1.8679 0.7946 0.3995 0.4411 0.4687 2.2897 1.6874 1.2576 1.1326 1.7938 1.6890 0.9001 1.2535 1.3501 1.2712 1.2316 1.5999 1.1730 1.9691 1.7387 1.5638 1.2192 1.1836 1.2949 1.4474 1.3222 1.2653 1.7613 1.5129 1.5102 1.7387 1.4539 1.4268 1.4088 1.3417 1.3745 1.3711 1.3299 1.3616 1.3525 1.3551 1.3779 1.3948 1.4006 6.1781 22.7189 5.4775 5.5514 5.5621 5.4433 5.4806 5.4546 5.9931 6.0064 6.0406 5.8429 6.0738 6.1524 6.1813 6.2152 6.2375 6.3186 6.4253 7.0414 1.6469 1.2399 1.2294 2.1785 4.2195 1.7416 2.3196 1.8197 1.3324 1.8634 1.7011 0.0242 12.9329 2.0019 3.9128 0.3366 0.7994 6.7857 1.7733 8.7148 40.4520 35.9250 40.6932 51.5540 32.1107 12.3978 46.4350 7.5342 1.3629 6.6551 30.3435 47.6392 94.9484 1.3319 12.8706 105.1381 2.4247 21.9527 2.8957 4.6898 61.4564 40.8197 71.2111 18.4755 5.0297 19.5837 47.7076 36.0659 63.5801 35.6726 54.5453 12.1481 27.9913 16.2350 43.2391 4.0254 15.2847 15.2279 24.4880 36.2715 35.6098 17.3429 8.6006 0.1862 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