Gaussian 09 GINC-KIMIK2075 CBGUSER 000253299 EM64L-G09RevD.01 15-Feb-2018 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 247.16040319999985 0 1 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,6,9,11,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30FO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;;s2s4s6;s1s6;s6;s3s5s7;s7;s7;s9;s10;s14s15;s12;s13;s17s18;s10;s12;s13;s4;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9917.inp" -scrdir="/scratch/" chk=000253299.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253299 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 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 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 1 2 3 4 4 4 5 5 6 6 6 7 7 7 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 9 8 11 5 8 23 11 24 8 9 10 11 12 13 14 15 20 17 21 18 22 16 25 16 26 27 19 28 19 29 30 1.3307 1.2118 1.2142 1.4061 1.4289 1.0306 1.4305 1.0308 1.492 1.3999 1.4039 1.4928 1.4008 1.4016 1.3989 1.396 1.0934 1.3979 1.091 1.3972 1.0917 1.3965 1.0897 1.4017 1.0899 1.0914 1.3988 1.0894 1.3995 1.0895 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 4 4 11 8 8 9 11 11 12 2 2 4 1 1 6 6 6 15 3 3 5 7 7 17 7 7 18 9 9 16 10 10 16 14 14 15 12 12 19 13 13 19 17 17 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 23 23 11 24 24 9 10 10 12 13 13 4 6 6 6 14 14 15 20 20 5 7 7 17 21 21 18 22 22 16 25 25 16 26 26 15 27 27 19 28 28 19 29 29 18 30 30 118.4515 112.2317 119.2931 118.5958 112.1148 119.4843 122.3062 119.3889 118.2677 119.3186 119.9802 120.6761 121.0219 126.0504 112.8 118.8793 118.5321 122.5868 120.1002 119.667 120.2323 120.2811 126.0307 113.4423 119.4861 120.061 120.4521 119.4594 120.4216 120.1131 118.0507 120.9914 120.9574 120.4339 119.751 119.8148 120.5603 119.6372 119.8025 120.0696 119.8583 120.0716 120.0932 119.858 120.0486 120.2126 119.9118 119.8753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 23 23 5 5 23 23 4 4 24 24 9 9 10 10 8 8 10 10 8 8 9 9 12 12 13 13 11 11 13 13 11 11 12 12 1 1 6 6 6 6 20 20 7 7 21 21 7 7 22 22 9 9 25 25 10 10 26 26 12 12 28 28 13 13 29 29 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 5 5 8 8 8 8 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 11 24 11 24 2 6 2 6 3 7 3 7 2 4 2 4 1 14 1 14 15 20 15 20 3 5 3 5 17 21 17 21 18 22 18 22 16 25 16 25 16 26 16 26 19 28 19 28 19 29 19 29 15 27 15 27 14 27 14 27 18 30 18 30 17 30 17 30 -80.2106 65.5398 65.1412 -149.1083 -16.2563 167.6141 -159.1401 24.7303 -17.5143 167.8455 -160.7185 24.6414 -83.5542 92.3429 94.1871 -89.9158 -2.5637 177.9309 179.6708 0.1654 -177.9229 1.8204 -0.0904 179.6529 -59.649 114.6264 118.5398 -67.1848 178.8171 -0.8473 0.6413 -179.0232 -178.5361 0.579 -0.3723 178.7428 -179.7208 0.5369 -0.2138 -179.9561 0.0718 179.8834 -179.6701 0.1414 -0.4227 179.8492 179.2404 -0.4877 -0.1154 179.7494 -179.2333 0.6314 0.1884 -179.7829 179.9308 -0.0406 -0.1227 179.8486 -179.9341 0.0372 -0.0592 -179.8546 179.6683 -0.1271 0.3307 -179.8738 -179.5338 0.2617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 7846 LenP2D= 25534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.39D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00384 0.00602 0.01012 0.01080 0.01687 0.01753 0.01963 0.02040 0.02081 0.02087 0.02095 0.02099 0.02100 0.02105 0.02107 0.02112 0.02115 0.02119 0.02121 0.02132 0.02164 0.02197 0.02286 0.02903 0.04484 0.04563 0.14843 0.15472 0.15939 0.15988 0.15994 0.16000 0.16002 0.16011 0.16032 0.16109 0.16202 0.20872 0.21187 0.21824 0.22007 0.22035 0.22102 0.22816 0.23663 0.23884 0.24706 0.24875 0.25217 0.25518 0.26107 0.30883 0.33320 0.34117 0.34504 0.34653 0.34699 0.34819 0.34829 0.34836 0.34864 0.34893 0.34938 0.38377 0.40733 0.41706 0.41811 0.41912 0.42211 0.42728 0.44344 0.45119 0.45311 0.45676 0.45803 0.45931 0.46093 0.46232 0.48006 0.51886 0.54817 0.90318 0.96625 RFO step: Lambda=-3.10401234D-08. 1 2 3 0.00178174 0.00000150 0.00000000 0.00000099 0.00000034 0.00000034 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 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 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 2.64809 2.40766 2.41861 2.63893 2.61735 1.93982 2.61443 1.93675 2.83016 2.67392 2.68649 2.82567 2.68114 2.68500 2.65424 2.66607 2.07071 2.66382 2.06881 2.66597 2.07212 2.66912 2.06680 2.67300 2.06804 2.06870 2.67351 2.06974 2.67366 2.06963 2.07023 2.06026 1.97892 2.23979 2.05692 1.97255 2.25188 2.12320 2.11349 2.04562 2.04071 2.15954 2.08290 2.09248 2.19245 1.99792 2.08581 2.05377 2.14324 2.11435 2.07912 2.08915 2.07484 2.15998 2.04836 2.10101 2.05998 2.12219 2.09727 2.11957 2.06620 2.07366 2.08293 2.12657 2.09344 2.09168 2.09801 2.09606 2.08743 2.09969 2.09603 2.09181 2.09535 2.09797 2.08984 2.09537 2.09116 2.09767 2.09435 3.10721 0.02476 0.05594 -3.02652 -0.01662 3.09912 3.01924 -0.14821 -0.00565 3.13953 3.06586 -0.07214 -0.72173 2.44744 2.37369 -0.74033 -0.07504 3.09668 3.11101 -0.00046 -3.09788 0.00750 -0.00048 3.10490 -0.11696 3.02085 3.01633 -0.12904 3.14121 0.00179 0.00754 -3.13189 -3.14059 -0.01745 -0.00748 3.11566 -3.11243 0.02245 -0.00044 3.13444 0.00230 3.13245 -3.10288 0.02728 -0.00210 3.13981 3.13724 -0.00403 0.00201 3.13911 -3.12169 0.01541 0.00227 -3.13756 -3.13244 0.01092 -0.00320 3.13662 -3.13331 0.00650 -0.00344 -3.14119 3.13783 0.00009 0.00348 3.14124 -3.13360 0.00415 0.00002 0.00008 -0.00001 -0.00004 0.00004 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00003 0.00001 0.00005 -0.00003 -0.00006 0.00000 -0.00005 0.00003 0.00000 0.00010 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00009 -0.00013 0.00004 -0.00010 0.00009 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00005 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00006 -0.00005 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00055 -0.00096 0.00038 -0.00003 0.00024 0.00008 -0.00084 -0.00100 0.00017 0.00019 0.00065 0.00067 -0.00014 0.00003 -0.00014 0.00003 0.00003 0.00004 0.00003 0.00004 -0.00003 -0.00005 -0.00004 -0.00005 0.00221 0.00219 0.00232 0.00230 -0.00004 -0.00013 -0.00015 -0.00024 0.00005 0.00047 0.00017 0.00059 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00003 0.00010 0.00013 -0.00005 0.00006 -0.00045 -0.00034 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00004 0.00001 0.00012 0.00005 0.00009 0.00002 -0.00009 -0.00002 -0.00021 -0.00014 0.00006 0.00006 0.00001 -0.00009 0.00002 0.00004 0.00002 -0.00001 -0.00004 -0.00004 0.00002 0.00001 -0.00007 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00002 -0.00004 0.00001 0.00002 0.00007 -0.00003 -0.00004 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00003 0.00010 -0.00012 0.00002 -0.00001 0.00006 -0.00005 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00008 0.00006 -0.00011 0.00003 0.00002 0.00004 0.00006 0.00008 0.00005 -0.00014 -0.00012 -0.00030 0.00016 0.00013 0.00020 0.00017 0.00009 0.00002 0.00005 -0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00065 0.00085 0.00059 0.00079 -0.00017 -0.00002 -0.00011 0.00004 0.00010 0.00015 0.00003 0.00009 -0.00006 -0.00007 0.00001 0.00000 0.00006 0.00007 0.00002 0.00003 0.00012 0.00003 -0.00003 -0.00013 0.00003 -0.00004 -0.00002 -0.00010 0.00003 -0.00007 0.00004 -0.00006 -0.00006 0.00004 -0.00008 0.00003 -0.00006 -0.00004 0.00004 0.00006 -0.00002 -0.00004 0.00006 0.00004 0.00004 0.00011 -0.00001 -0.00008 0.00007 0.00001 -0.00004 0.00000 -0.00010 -0.00001 0.00002 0.00010 -0.00009 0.00005 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00010 -0.00017 0.00005 -0.00011 0.00008 0.00003 0.00001 -0.00004 -0.00006 0.00005 0.00001 0.00002 0.00002 -0.00005 0.00001 -0.00002 0.00001 0.00003 -0.00008 0.00005 0.00013 -0.00017 0.00004 0.00001 0.00005 -0.00006 -0.00002 0.00008 -0.00005 0.00002 -0.00007 0.00006 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00064 -0.00091 0.00027 0.00000 0.00026 0.00013 -0.00078 -0.00091 0.00022 0.00005 0.00054 0.00036 0.00002 0.00017 0.00006 0.00020 0.00011 0.00005 0.00008 0.00002 -0.00009 -0.00006 -0.00005 -0.00003 0.00286 0.00304 0.00291 0.00309 -0.00021 -0.00015 -0.00025 -0.00020 0.00015 0.00062 0.00020 0.00067 -0.00006 -0.00006 0.00000 0.00000 0.00006 0.00005 0.00004 0.00003 0.00012 0.00005 0.00007 0.00000 -0.00002 0.00002 -0.00048 -0.00044 0.00002 -0.00005 0.00002 -0.00005 -0.00005 0.00002 -0.00003 0.00004 0.00006 0.00001 0.00013 0.00008 -0.00011 -0.00006 -0.00015 -0.00010 2.64814 2.40777 2.41860 2.63885 2.61743 1.93983 2.61440 1.93674 2.83007 2.67391 2.68651 2.82577 2.68105 2.68505 2.65424 2.66605 2.07072 2.66384 2.06882 2.66595 2.07210 2.66911 2.06680 2.67301 2.06803 2.06870 2.67349 2.06974 2.67367 2.06964 2.07023 2.06024 1.97902 2.23962 2.05697 1.97244 2.25196 2.12323 2.11349 2.04559 2.04066 2.15959 2.08291 2.09251 2.19247 1.99788 2.08581 2.05375 2.14325 2.11438 2.07904 2.08920 2.07497 2.15981 2.04840 2.10102 2.06003 2.12213 2.09725 2.11964 2.06615 2.07368 2.08286 2.12662 2.09344 2.09166 2.09803 2.09604 2.08744 2.09971 2.09602 2.09181 2.09535 2.09797 2.08983 2.09537 2.09116 2.09767 2.09435 3.10658 0.02385 0.05620 -3.02652 -0.01636 3.09925 3.01847 -0.14912 -0.00543 3.13958 3.06640 -0.07178 -0.72171 2.44760 2.37375 -0.74013 -0.07492 3.09674 3.11109 -0.00044 -3.09796 0.00744 -0.00053 3.10488 -0.11411 3.02389 3.01924 -0.12595 3.14101 0.00164 0.00728 -3.13208 -3.14044 -0.01682 -0.00728 3.11633 -3.11249 0.02239 -0.00044 3.13444 0.00236 3.13250 -3.10283 0.02731 -0.00198 3.13986 3.13731 -0.00404 0.00199 3.13912 -3.12217 0.01496 0.00228 -3.13762 -3.13242 0.01087 -0.00324 3.13664 -3.13334 0.00654 -0.00338 -3.14118 3.13796 0.00017 0.00337 3.14117 -3.13375 0.00406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000012 0.008646 0.001782 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.140215e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 5 6 6 6 7 7 7 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 19 9 8 11 5 8 23 11 24 8 9 10 11 12 13 14 15 20 17 21 18 22 16 25 16 26 27 19 28 19 29 30 1.4013 1.2741 1.2799 1.3965 1.385 1.0265 1.3835 1.0249 1.4977 1.415 1.4216 1.4953 1.4188 1.4208 1.4046 1.4108 1.0958 1.4096 1.0948 1.4108 1.0965 1.4124 1.0937 1.4145 1.0944 1.0947 1.4148 1.0953 1.4148 1.0952 1.0955 -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 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 5 5 8 4 4 11 8 8 9 11 11 12 2 2 4 1 1 6 6 6 15 3 3 5 7 7 17 7 7 18 9 9 16 10 10 16 14 14 15 12 12 19 13 13 19 17 17 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 23 23 11 24 24 9 10 10 12 13 13 4 6 6 6 14 14 15 20 20 5 7 7 17 21 21 18 22 22 16 25 25 16 26 26 15 27 27 19 28 28 19 29 29 18 30 30 118.0442 113.3836 128.3306 117.8531 113.0187 129.0233 121.6505 121.0939 117.2055 116.9243 123.7325 119.3416 119.8906 125.6182 114.4727 119.5079 117.6723 122.7983 121.1432 119.125 119.6994 118.8796 123.7577 117.3623 120.3792 118.0281 121.5926 120.1648 121.4422 118.3848 118.8121 119.3433 121.8435 119.9452 119.8442 120.2073 120.0955 119.6009 120.3035 120.0934 119.8521 120.0545 120.2047 119.7391 120.0558 119.8147 120.1877 119.9972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 23 23 5 5 23 23 4 4 24 24 9 9 10 10 8 8 10 10 8 8 9 9 12 12 13 13 11 11 13 13 11 11 12 12 1 1 6 6 6 6 20 20 7 7 21 21 7 7 22 22 9 9 25 25 10 10 26 26 12 12 28 28 13 13 29 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 5 5 8 8 8 8 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 11 24 11 24 2 6 2 6 3 7 3 7 2 4 2 4 1 14 1 14 15 20 15 20 3 5 3 5 17 21 17 21 18 22 18 22 16 25 16 25 16 26 16 26 19 28 19 28 19 29 19 29 15 27 15 27 14 27 14 27 18 30 18 30 17 30 17 178.0302 1.4185 3.205 -173.4067 -0.9522 177.5664 172.9898 -8.4916 -0.3239 179.8816 175.6611 -4.1334 -41.3523 140.2277 136.0023 -42.4178 -4.2993 177.4268 178.2478 -0.0261 -177.4953 0.4298 -0.0273 177.8978 -6.7015 173.082 172.8231 -7.3934 179.9783 0.1026 0.4319 -179.4439 -179.9424 -0.9996 -0.4287 178.5142 -178.329 1.2863 -0.0252 179.5901 0.1315 179.4764 -177.7818 1.5631 -0.1205 179.8977 179.7507 -0.2311 0.1151 179.8575 -178.8597 0.8827 0.13 -179.769 -179.4753 0.6257 -0.1832 179.7151 -179.5256 0.3727 -0.1972 -179.9767 179.7846 0.0051 0.1997 179.9796 -179.542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.16040319999985 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,6,9,11,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30FO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;;s2s4s6;s1s6;s6;s3s5s7;s7;s7;s9;s10;s14s15;s12;s13;s17s18;s10;s12;s13;s4;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.378284 0.000000 6.048653 3.757734 0.000000 3.465123 2.301105 2.744048 0.000000 4.642193 2.749270 2.296080 1.406147 0.000000 2.351628 2.412965 4.285437 2.433136 3.729374 0.000000 6.961284 4.294729 2.415548 3.739217 2.444107 5.777007 0.000000 2.842146 1.211795 3.381214 1.428933 2.435900 1.491975 4.433763 0.000000 1.330730 3.289624 5.572808 3.326946 4.663942 1.399940 6.901219 2.533452 0.000000 3.619259 3.317663 4.285699 3.271887 4.464930 1.403931 6.195543 2.500565 2.406755 0.000000 5.806699 3.378634 1.214162 2.439047 1.430466 4.426740 1.492785 3.209504 5.595906 4.786071 0.000000 8.115270 5.645111 3.100442 4.765683 3.478545 6.916787 1.400790 5.654135 8.039186 7.242147 2.497694 0.000000 7.140795 4.197647 3.468450 4.337513 3.096907 6.145184 1.401646 4.702385 7.205518 6.682727 2.506814 2.435206 0.000000 2.346509 4.579309 6.623434 4.579138 5.958773 2.454836 8.170977 3.828448 1.398898 2.818841 6.805750 9.267407 8.530307 0.000000 4.097865 4.581648 5.558359 4.521430 5.788602 2.426021 7.566941 3.785569 2.767151 1.395981 6.136946 8.568066 8.077992 2.430102 0.000000 3.606971 5.092687 6.601009 5.053961 6.422280 2.810085 8.447716 4.301457 2.396764 2.428116 7.021301 9.488594 8.900547 1.396504 1.401669 0.000000 9.261849 6.667839 4.429138 6.022380 4.670165 8.170056 2.417461 6.837154 9.271614 8.537269 3.780648 1.397928 2.804021 10.539526 9.884058 10.801933 0.000000 8.425438 5.501177 4.691369 5.691316 4.395166 7.530100 2.417271 6.076568 8.561813 8.068656 3.785901 2.803511 1.397233 9.900053 9.462652 10.290433 2.426033 0.000000 9.398424 6.606952 5.079083 6.410156 5.040185 8.435781 2.788323 7.015060 9.501678 8.898990 4.280872 2.422904 2.423203 10.822286 10.282781 11.161821 1.398820 1.399528 0.000000 4.510170 3.381914 3.575981 3.322432 4.268469 2.164717 5.630814 2.700267 3.401144 1.093365 4.259832 6.619735 6.171045 3.912193 2.163616 3.419537 7.900547 7.528089 8.296089 0.000000 8.250065 6.055769 2.995620 4.812287 3.677497 6.968031 2.164162 5.850150 8.088376 7.186734 2.702043 1.091007 3.421917 9.236483 8.440164 9.379449 2.165743 3.894445 3.414481 6.552571 0.000000 6.463096 3.381261 3.646731 4.037793 3.019893 5.544249 2.169310 4.097498 6.554024 6.155696 2.723189 3.424809 1.091658 7.882357 7.539174 8.299378 3.895601 2.162057 3.413144 5.727691 4.323421 0.000000 3.816105 3.189477 2.719871 1.030637 2.033740 2.600156 4.171402 2.131945 3.469890 3.139323 2.763030 4.985775 5.009523 4.522489 4.253656 4.833402 6.326675 6.345570 6.906985 3.171811 4.803236 4.854191 0.000000 4.649791 2.735426 3.191140 2.032525 1.030807 4.164666 2.618448 2.760854 4.927987 5.097014 2.135482 3.723987 2.850762 6.295480 6.416788 6.925115 4.699427 4.047154 4.830007 5.001134 4.140042 2.645329 2.855922 0.000000 2.606261 5.387612 7.612677 5.399318 6.762168 3.439984 9.051047 4.703713 2.171238 3.908540 7.718416 10.148636 9.370185 1.089722 3.422470 2.168720 11.402350 10.718342 11.659064 5.001895 10.125406 8.698937 5.364711 7.006843 0.000000 5.187760 5.405152 5.922661 5.326025 6.509856 3.412287 8.081273 4.654800 3.857046 2.155611 6.664008 9.007646 8.646184 3.414124 1.089900 2.161407 10.324216 10.009757 10.774610 2.487343 8.820216 8.157752 4.971024 7.215710 4.319656 0.000000 4.496531 6.164577 7.587931 6.117601 7.491284 3.901462 9.504967 5.392711 3.390489 3.413877 8.066240 10.518453 9.977476 2.156109 2.162522 1.091410 11.844342 11.367627 12.229174 4.316353 10.368190 9.376992 5.836646 8.007218 2.496805 2.486010 0.000000 10.177326 7.690500 5.178719 6.878837 5.551597 9.070846 3.405751 7.783360 10.171808 9.387071 4.653970 2.158079 3.893398 11.412677 10.703690 11.641082 1.089382 3.413023 2.161156 8.725461 2.493242 4.984963 7.078135 5.636373 12.276055 11.100696 12.664837 0.000000 8.792318 5.823926 5.574248 6.359126 5.138108 8.027067 3.405928 6.567621 8.999123 8.619349 4.662077 3.893037 2.157587 10.345814 10.004325 10.786688 3.412903 1.089546 2.161685 8.119292 4.983949 2.487383 7.109072 4.651981 11.127924 10.576637 11.863591 4.312137 0.000000 10.398818 7.597993 6.150624 7.477364 6.101063 9.495208 3.878301 8.061501 10.544108 9.968537 5.370831 3.409771 3.409625 11.875578 11.354026 12.231799 2.159946 2.160193 1.089978 9.357623 4.314445 4.311537 7.986127 5.830150 12.699137 11.839564 13.301267 2.488226 2.488039 0.000000 1.2056043 0.1493836 0.1418441 -10.02241 -10.01542 -10.00432 -9.93554 -9.92766 -9.92755 -9.92621 -9.92492 -9.91924 -9.91911 -9.91863 -9.91687 -9.91629 -9.91618 -1.15315 -1.00838 -0.99099 -0.92064 -0.81079 -0.80158 -0.76933 -0.71816 -0.69983 -0.69570 -0.69330 -0.61427 -0.58684 -0.57593 -0.56361 -0.55646 -0.54621 -0.51375 -0.49900 -0.48578 -0.46940 -0.46128 -0.44260 -0.43113 -0.42640 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AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,6,9,11,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30FO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;;s2s4s6;s1s6;s6;s3s5s7;s7;s7;s9;s10;s14s15;s12;s13;s17s18;s10;s12;s13;s4;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.943664 0.000000 6.566862 4.778994 0.000000 4.080253 2.302268 2.656529 0.000000 5.026819 2.679649 2.294023 1.396461 0.000000 2.432919 2.467544 4.886360 2.424858 3.717584 0.000000 7.377029 4.967355 2.449663 3.739384 2.459993 6.146384 0.000000 2.893104 1.274079 4.040381 1.385044 2.384775 1.497657 4.844268 0.000000 1.401311 3.089308 6.109962 3.645854 4.852166 1.414980 7.285112 2.543451 0.000000 3.709321 3.634900 4.930199 2.945629 4.291753 1.421628 6.554933 2.542269 2.421262 0.000000 6.247272 4.061333 1.279875 2.381061 1.383498 4.804114 1.495282 3.638286 5.993098 5.130422 0.000000 8.590324 6.326547 2.859232 4.862654 3.726783 7.285409 1.418799 6.084577 8.444143 7.559320 2.483978 0.000000 7.526143 4.891015 3.741192 4.319717 2.924683 6.566875 1.420839 5.127551 7.614483 7.152020 2.571818 2.451000 0.000000 2.400960 4.454002 7.144599 4.834553 6.127021 2.475495 8.544449 3.846852 1.404561 2.826992 7.187385 9.644916 8.952145 0.000000 4.199389 4.849675 6.152032 4.320745 5.686835 2.466986 7.924274 3.840706 2.798644 1.410823 6.476169 8.872168 8.558915 2.449368 0.000000 3.691641 5.179201 7.157389 5.100799 6.473240 2.852147 8.821723 4.349076 2.424862 2.446117 7.390328 9.832097 9.367693 1.412436 1.414490 0.000000 9.749401 7.377826 4.267884 6.147507 4.909540 8.568916 2.454163 7.292326 9.700084 8.899014 3.793153 1.409632 2.828015 10.943375 10.233251 11.181116 0.000000 8.827705 6.192791 4.901957 5.728441 4.332935 7.968204 2.454285 6.516482 8.988525 8.556669 3.850949 2.825035 1.410771 10.339332 9.963821 10.776151 2.448216 0.000000 9.858133 7.324235 5.116588 6.513571 5.155921 8.871499 2.836526 7.480307 9.945375 9.343895 4.330029 2.447149 2.449571 11.259800 10.728146 11.612120 1.414762 1.414840 0.000000 4.601913 3.862554 4.293574 2.712343 3.923396 2.176727 5.981516 2.747744 3.417200 1.095773 4.576759 6.910955 6.656736 3.922348 2.173250 3.437183 8.246680 8.035560 8.745779 0.000000 8.716734 6.677192 2.482816 4.906840 4.006810 7.271502 2.161310 6.230843 8.449861 7.397989 2.635968 1.094766 3.431576 9.557538 8.630676 9.634021 2.191457 3.919459 3.449716 6.716147 0.000000 6.815739 4.074192 4.109743 3.974457 2.645720 6.002074 2.201485 4.520342 6.978040 6.704121 2.839995 3.455975 1.096519 8.340933 8.111601 8.838007 3.924064 2.159497 3.431372 6.304049 4.349337 0.000000 4.574359 3.269831 2.210855 1.026511 2.035113 2.704807 3.955065 2.176147 3.942591 2.827792 2.467039 4.844516 4.815320 4.943449 4.093915 4.998569 6.214981 6.192582 6.791081 2.458447 4.658271 4.669236 0.000000 4.879745 2.233296 3.267384 2.029724 1.024882 3.947323 2.768616 2.464408 4.930072 4.741704 2.179450 4.161261 2.709499 6.283906 6.134756 6.792325 5.151486 4.071052 5.118580 4.498916 4.653292 2.081500 2.898908 0.000000 2.607340 5.143961 8.090097 5.758295 6.997107 3.452431 9.410127 4.705132 2.162071 3.920306 8.091064 10.526357 9.758136 1.093702 3.452270 2.195727 11.801342 11.122997 12.075582 5.015674 10.462086 9.109313 5.910434 7.074490 0.000000 5.293743 5.762218 6.503639 5.001029 6.325030 3.454120 8.415050 4.714217 3.892967 2.173639 6.966186 9.264945 9.133729 3.441802 1.094357 2.180837 10.634314 10.520957 11.207769 2.498460 8.940781 8.756525 4.635521 6.860183 4.362549 0.000000 4.570708 6.252388 8.129085 6.170904 7.550778 3.946850 9.876145 5.443660 3.417709 3.439960 8.430115 10.851734 10.450710 2.172760 2.182160 1.094712 12.213856 11.860104 12.678164 4.343427 10.607118 9.929125 6.009112 7.885850 2.530335 2.517473 0.000000 10.687283 8.398809 4.912730 7.034799 5.866540 9.457576 3.444894 8.238836 10.600142 9.712344 4.657105 2.173400 3.923274 11.806041 11.008112 11.988532 1.095261 3.441604 2.180192 9.025519 2.528397 5.019284 6.992123 6.185921 12.673438 11.351008 12.997209 0.000000 9.155625 6.479413 5.870233 6.375756 4.995226 8.473748 3.444994 6.989526 9.420950 9.149313 4.740547 3.920226 2.173159 10.796241 10.559668 11.310729 3.441538 1.095203 2.180227 8.680014 5.014603 2.475404 6.956745 4.535544 11.533075 11.161207 12.401681 4.348016 0.000000 10.862359 8.314347 6.187471 7.597095 6.230320 9.940307 3.932041 8.532402 10.995923 10.427746 5.425385 3.440337 3.441138 12.322706 11.815100 12.695037 2.181832 2.179858 1.095517 9.824384 4.359804 4.330105 7.886479 6.136632 13.123726 12.291747 13.763913 2.514159 2.511080 0.000000 1.1573175 0.1374158 0.1269173 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= 202 202 202 202 202 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 7704 LenP2D= 24996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.54D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -898.403499253755 -898.216676366013 0.186822887742 -898.655864908995 -0.439188542982 -898.710512744237 -0.054647835242 -898.741462666035 -0.030949921798 -898.746789534563 -0.005326868528 -898.747083467011 -0.000293932448 -898.747116984007 -0.000033516996 -898.747126582575 -0.000009598568 -898.747180891680 -0.000054309105 -898.747180783539 0.000000108140 -898.747181070396 -0.000000286857 -898.747181101731 -0.000000031335 -898.747181119807 -0.000000018076 -898.747181121338 -0.000000001532 -898.747181121408 -0.000000000069 -898.747181121418 -0.000000000010 -898.747181121 17 8.954042808977e+02 -4.685715535685e+03 1.599162031468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.15805657e-02 3.24772233e-01 5.77423776e-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 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.012649140 -0.051342855 0.029604345 -0.025575501 -0.046064049 -0.046233654 0.022986682 0.062009642 -0.021900899 0.005738006 0.014367139 -0.003697572 -0.005742431 -0.014772418 -0.007769719 -0.000521722 0.003609423 -0.001514736 0.009583263 0.001932825 0.001146239 0.010929315 0.037411905 0.052696540 0.011900047 0.036243566 -0.020389402 -0.007440587 0.004847773 -0.003578820 -0.010601324 -0.055938459 0.027921593 -0.000737874 0.008507247 0.003449258 0.006542171 -0.007131320 -0.002094541 0.002882389 -0.002784281 0.001779688 0.004600966 0.010452230 -0.006044504 0.010249625 0.005701786 -0.001746040 -0.006530918 0.006619393 0.004736573 -0.003151024 -0.008608788 -0.005787122 -0.010650550 -0.004384612 -0.001935837 -0.001504099 0.000288895 -0.000277045 0.001185131 0.002229124 0.001214640 0.002963488 -0.001183422 -0.001282698 0.003600034 -0.006479050 -0.000536262 -0.003628407 0.006281123 0.002764410 0.000216740 -0.003074025 0.002074151 0.000584258 0.002735946 -0.001610197 0.002401394 0.000740786 0.000023490 -0.003070814 0.002016698 0.001775307 -0.000880682 -0.003087430 -0.002298129 -0.003678438 -0.001144789 -0.000489054 0.062009642 0.016827238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -898.774201926630 -898.774382915894 -0.000180989264 -898.774383276137 -0.000000360243 -898.774530182415 -0.000146906278 -898.774526487165 0.000003695251 -898.774530726466 -0.000004239302 -898.774530737376 -0.000000010910 -898.774530797087 -0.000000059711 -898.774530798497 -0.000000001410 -898.774530798582 -0.000000000085 -898.774530798648 -0.000000000066 -898.774530798651 -0.000000000003 -898.774530799 12 8.945008103189e+02 -4.626056857876e+03 1.569750117904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 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-1.63102 1.49904 -0.04397 -0.04851 0.00694 -0.02276 -0.06086 0.08822 0.04290 0.00318 -0.00430 0.00227 -0.08925 0.00350 0.01079 0.06794 0.01993 -0.00722 -0.03304 -0.01426 0.00241 -0.00254 -0.00077 0.00016 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13099 0.86130 1.02813 0.91559 1.42244 1.15150 1.34073 0.48868 0.36423 0.47037 1.13254 0.85917 0.97335 0.87074 1.29020 1.03586 1.04477 0.45267 0.23887 0.37809 1.13252 0.85921 0.96960 0.87070 1.28676 1.03878 1.05044 0.46498 0.25882 0.38792 1.15916 0.83112 0.83232 0.71334 0.87842 1.03973 1.17781 0.09006 0.17619 0.42468 1.15913 0.83111 0.82800 0.72735 0.87888 1.03333 1.19008 0.09418 0.16720 0.43516 1.17429 0.81394 0.74995 0.45773 0.89168 0.89915 0.83834 -0.05489 -0.07335 0.15375 1.17435 0.81393 0.75370 0.46038 0.89228 0.90060 0.81704 -0.06519 -0.16645 0.14630 1.17445 0.81407 0.78555 0.24212 0.89299 0.84402 0.77635 0.07006 0.05128 0.17134 1.17452 0.81383 0.77959 0.35372 0.95905 0.71065 0.81446 -0.01066 0.06440 0.14420 1.17440 0.81403 0.75433 0.55297 0.93393 0.87727 0.79569 0.14585 0.08308 0.21233 1.17448 0.81404 0.78957 0.21896 0.90455 0.83560 0.76660 0.05726 0.06451 0.16683 1.17440 0.81403 0.75562 0.56646 0.91593 0.91942 0.77002 0.02275 0.18899 0.21358 1.17438 0.81405 0.75163 0.55977 0.93194 0.88983 0.78956 0.11947 0.09255 0.21313 1.17435 0.81414 0.75283 0.53892 0.91118 0.90374 0.81633 0.11292 0.10330 0.22745 1.17440 0.81417 0.75455 0.52395 0.90087 0.91156 0.79854 -0.01353 0.16525 0.20649 1.17444 0.81416 0.75957 0.51871 0.93891 0.88100 0.77676 0.12384 0.02850 0.17114 1.17441 0.81415 0.75642 0.52580 0.93056 0.89508 0.78016 0.06336 0.06630 0.21250 1.17441 0.81414 0.75593 0.52427 0.90997 0.90925 0.78584 -0.01745 0.15889 0.22026 1.17444 0.81416 0.75944 0.52477 0.94007 0.88554 0.76934 0.13766 0.02728 0.19191 0.51363 0.22663 0.50926 0.21380 0.51798 0.26849 0.47200 0.16516 0.47559 0.16986 0.50863 0.23009 0.51429 0.24675 0.51416 0.24534 0.51510 0.25038 0.51516 0.25095 0.51508 0.24985 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 F O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.173958 -0.276258 -0.319729 -0.322821 -0.344420 0.149419 0.273063 0.177773 0.196232 -0.343889 0.207593 -0.341206 -0.336305 -0.355144 -0.236246 -0.187027 -0.218748 -0.235518 -0.224619 0.259733 0.276937 0.213528 0.362841 0.354553 0.261285 0.238958 0.240491 0.234519 0.233893 0.235069 0.00000 -5.57231535e-02 6.81352590e-01 -2.85586615e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1416 1.7318 -0.7259 1.8831 -71.4527 -114.1746 -112.8744 17.6632 1.2598 -0.9150 28.0478 -14.6740 -13.3738 17.6632 1.2598 -0.9150 14.6382 5.6215 -21.3654 -9.1912 23.9575 5.2519 6.6018 -0.2897 -19.3540 -22.7227 -7511.7912 -999.8141 -283.7501 87.9668 45.2735 14.0082 -19.5989 11.0041 -12.2080 -1632.4782 -1731.7415 -209.0867 39.5742 -12.9003 -36.0184 0 -898.7745308 3.811E-9 2.085E-5 20.8528767,-10.9097614,-9.9431153,13.1321866,0.9366537,-0.6802771 C01 [X(C14H11F1N2O2)] -0.0557232 0.6813526 -0.2855866 @ -0.000002457 -0.000016428 0.000005809 -0.000008094 -0.000077790 -0.000014815 -0.000036958 0.000001829 0.000003110 -0.000069952 0.000003319 -0.000013587 0.000022361 -0.000001652 -0.000012755 -0.000027334 -0.000019165 0.000006793 -0.000061540 0.000033820 0.000017867 0.000056431 0.000051614 0.000016810 -0.000001706 0.000023839 -0.000007983 0.000022852 0.000012986 -0.000004426 0.000064165 0.000017904 0.000007262 0.000059089 -0.000025250 -0.000008496 0.000001470 -0.000021834 -0.000018117 0.000004796 0.000014275 -0.000004005 -0.000009695 0.000000624 -0.000001338 0.000005351 -0.000003553 -0.000003435 -0.000018207 -0.000002947 -0.000005043 0.000009101 0.000002976 0.000007332 0.000001162 0.000004742 0.000006493 -0.000008434 -0.000005043 -0.000004208 -0.000011525 0.000006498 0.000001348 0.000002666 -0.000000974 0.000012942 0.000013776 0.000011453 0.000009670 0.000000637 -0.000004613 0.000002383 -0.000004266 -0.000004460 0.000002016 -0.000003285 0.000000074 -0.000003520 -0.000001267 0.000000977 -0.000001348 0.000001302 -0.000001883 0.000001212 0.000000391 -0.000001135 0.000000991 -0.000000832 -0.000000204 0.000001038 247.16040319999985 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,6,9,11,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30FO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;;s2s4s6;s1s6;s6;s3s5s7;s7;s7;s9;s10;s14s15;s12;s13;s17s18;s10;s12;s13;s4;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000253299 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H11FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.16040319999985 0 1 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,6,9,11,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30FO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;;s2s4s6;s1s6;s6;s3s5s7;s7;s7;s9;s10;s14s15;s12;s13;s17s18;s10;s12;s13;s4;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11038.inp" -scrdir="/scratch/" chk=000253299-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253299 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 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 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| 0.000079 0.000021 0.036704 0.010334 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.057024e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1263.0314046530 212 500 212 67 67 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 30 30 30 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 0 247.16040319999985 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,6,9,11,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30FO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;;s2s4s6;s1s6;s6;s3s5s7;s7;s7;s9;s10;s14s15;s12;s13;s17s18;s10;s12;s13;s4;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.943663 0.000000 6.566863 4.778994 0.000000 4.080254 2.302268 2.656529 0.000000 5.026820 2.679650 2.294023 1.396461 0.000000 2.432919 2.467544 4.886360 2.424859 3.717584 0.000000 7.377030 4.967356 2.449663 3.739384 2.459993 6.146384 0.000000 2.893103 1.274078 4.040382 1.385045 2.384776 1.497657 4.844269 0.000000 1.401311 3.089308 6.109962 3.645854 4.852166 1.414979 7.285112 2.543450 0.000000 3.709321 3.634899 4.930199 2.945629 4.291753 1.421628 6.554933 2.542269 2.421261 0.000000 6.247272 4.061333 1.279874 2.381061 1.383498 4.804114 1.495283 3.638286 5.993098 5.130422 0.000000 8.590324 6.326548 2.859231 4.862654 3.726783 7.285409 1.418799 6.084578 8.444143 7.559320 2.483979 0.000000 7.526143 4.891015 3.741191 4.319717 2.924682 6.566874 1.420838 5.127552 7.614482 7.152019 2.571818 2.451000 0.000000 2.400960 4.454002 7.144599 4.834553 6.127021 2.475495 8.544450 3.846852 1.404561 2.826992 7.187384 9.644917 8.952145 0.000000 4.199390 4.849675 6.152032 4.320745 5.686835 2.466987 7.924274 3.840706 2.798644 1.410823 6.476169 8.872168 8.558915 2.449368 0.000000 3.691641 5.179201 7.157389 5.100799 6.473240 2.852147 8.821724 4.349076 2.424863 2.446118 7.390328 9.832097 9.367692 1.412437 1.414490 0.000000 9.749401 7.377826 4.267884 6.147506 4.909540 8.568916 2.454163 7.292327 9.700084 8.899014 3.793153 1.409632 2.828015 10.943375 10.233251 11.181116 0.000000 8.827705 6.192791 4.901957 5.728441 4.332935 7.968205 2.454285 6.516482 8.988525 8.556669 3.850949 2.825036 1.410771 10.339332 9.963821 10.776151 2.448216 0.000000 9.858133 7.324235 5.116588 6.513571 5.155921 8.871498 2.836525 7.480307 9.945374 9.343894 4.330029 2.447149 2.449571 11.259799 10.728145 11.612120 1.414762 1.414840 0.000000 4.601914 3.862554 4.293574 2.712343 3.923396 2.176728 5.981517 2.747745 3.417200 1.095774 4.576759 6.910954 6.656735 3.922348 2.173250 3.437183 8.246680 8.035560 8.745779 0.000000 8.716735 6.677192 2.482816 4.906840 4.006810 7.271502 2.161310 6.230844 8.449861 7.397989 2.635968 1.094765 3.431576 9.557538 8.630676 9.634021 2.191457 3.919459 3.449716 6.716147 0.000000 6.815739 4.074192 4.109743 3.974457 2.645720 6.002074 2.201485 4.520342 6.978039 6.704120 2.839994 3.455975 1.096519 8.340932 8.111600 8.838007 3.924064 2.159497 3.431372 6.304048 4.349337 0.000000 4.574360 3.269830 2.210855 1.026510 2.035112 2.704807 3.955065 2.176148 3.942591 2.827792 2.467039 4.844516 4.815320 4.943450 4.093915 4.998569 6.214981 6.192583 6.791081 2.458447 4.658271 4.669236 0.000000 4.879745 2.233297 3.267383 2.029723 1.024882 3.947323 2.768616 2.464409 4.930072 4.741704 2.179449 4.161261 2.709498 6.283906 6.134756 6.792326 5.151485 4.071052 5.118580 4.498916 4.653291 2.081500 2.898907 0.000000 2.607340 5.143960 8.090097 5.758295 6.997107 3.452431 9.410128 4.705132 2.162071 3.920306 8.091064 10.526357 9.758136 1.093701 3.452270 2.195727 11.801341 11.122997 12.075581 5.015675 10.462086 9.109313 5.910434 7.074490 0.000000 5.293743 5.762218 6.503640 5.001030 6.325030 3.454121 8.415051 4.714217 3.892967 2.173640 6.966186 9.264946 9.133729 3.441803 1.094357 2.180836 10.634314 10.520957 11.207769 2.498460 8.940781 8.756525 4.635521 6.860183 4.362549 0.000000 4.570708 6.252387 8.129085 6.170904 7.550778 3.946850 9.876146 5.443660 3.417709 3.439961 8.430115 10.851734 10.450710 2.172760 2.182160 1.094711 12.213856 11.860104 12.678164 4.343428 10.607118 9.929124 6.009112 7.885850 2.530335 2.517473 0.000000 10.687283 8.398809 4.912730 7.034799 5.866540 9.457576 3.444894 8.238837 10.600142 9.712345 4.657106 2.173400 3.923274 11.806041 11.008112 11.988532 1.095261 3.441605 2.180192 9.025520 2.528397 5.019284 6.992124 6.185921 12.673439 11.351009 12.997209 0.000000 9.155625 6.479413 5.870232 6.375756 4.995226 8.473748 3.444994 6.989527 9.420950 9.149313 4.740547 3.920226 2.173160 10.796241 10.559669 11.310729 3.441538 1.095203 2.180227 8.680014 5.014603 2.475405 6.956744 4.535544 11.533075 11.161207 12.401681 4.348016 0.000000 10.862359 8.314347 6.187470 7.597095 6.230320 9.940307 3.932041 8.532402 10.995923 10.427746 5.425385 3.440337 3.441138 12.322706 11.815099 12.695037 2.181832 2.179858 1.095517 9.824383 4.359804 4.330105 7.886479 6.136632 13.123725 12.291747 13.763913 2.514158 2.511081 0.000000 C14H11FN2O2 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 0 247.16040319999985 AuxInfo=1/0/N:19,17,18,15,16,12,13,10,14,7,6,9,11,8,1,5,4,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30FO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;;s2s4s6;s1s6;s6;s3s5s7;s7;s7;s9;s10;s14s15;s12;s13;s17s18;s10;s12;s13;s4;s5;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1573175 0.1374158 0.1269173 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= 9316 NPrTT= 48637 LenC2= 7704 LenP2D= 24996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.54D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 200 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -898.409932850885 -898.056866882443 0.353065968442 -898.553407201153 -0.496540318710 -898.761779785017 -0.208372583864 -898.766594749189 -0.004814964172 -898.773967945325 -0.007373196136 -898.774255268463 -0.000287323138 -898.774336528096 -0.000081259633 -898.774369753940 -0.000033225844 -898.774372520119 -0.000002766179 -898.774529795412 -0.000157275294 -898.774529741610 0.000000053803 -898.774530057928 -0.000000316319 -898.774530105816 -0.000000047888 -898.774530146667 -0.000000040851 -898.774530148758 -0.000000002091 -898.774530148796 -0.000000000038 -898.774530148850 -0.000000000054 -898.774530148827 0.000000000023 -898.774530149 19 8.945008216746e+02 -4.626056880701e+03 1.569750124225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735144. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.04D-14 1.08D-09 XBig12= 6.36D+02 1.45D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 1.87D+02 2.18D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 8.86D-01 9.11D-02. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 6.95D-04 2.46D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 1.58D-07 2.72D-05. 16 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 1.67D-11 5.07D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 3.04D-15 8.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 455 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.478 5.787 164.944 -0.318 -6.194 85.660 483.915 -3.737 399.165 -1.719 -26.518 149.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1633S 2018-02-15T06:38:18.000+01:00 -24.28212 -18.75211 -18.74949 -14.08183 -14.08055 -10.02438 -10.01981 -10.00922 -9.94950 -9.93898 -9.93717 -9.93686 -9.93379 -9.93075 -9.92996 -9.92455 -9.92401 -9.92129 -9.91960 -1.11347 -1.00079 -0.95825 -0.91247 -0.81325 -0.79962 -0.78400 -0.72057 -0.70097 -0.69996 -0.69183 -0.62271 -0.60761 -0.58736 -0.57313 -0.56277 -0.54568 -0.50823 -0.50127 -0.48836 -0.46982 -0.45225 -0.44302 -0.42967 -0.42267 -0.41717 -0.41142 -0.40330 -0.39992 -0.38947 -0.37743 -0.37079 -0.36546 -0.35472 -0.34771 -0.33729 -0.32956 -0.32796 -0.31961 -0.31574 -0.29042 -0.25622 -0.24507 -0.24109 -0.24071 -0.23405 -0.22001 -0.20400 -0.09355 -0.07751 -0.06003 -0.05322 -0.01934 0.00562 0.03453 0.04335 0.06823 0.07592 0.09628 0.09806 0.10299 0.11143 0.11823 0.12176 0.12669 0.13107 0.14092 0.14827 0.15614 0.17084 0.18455 0.19214 0.19556 0.20026 0.21553 0.22151 0.23390 0.24027 0.24385 0.24835 0.25359 0.26641 0.26964 0.27596 0.28112 0.28684 0.29662 0.31697 0.31899 0.32884 0.33149 0.33956 0.34795 0.35071 0.35734 0.35815 0.36456 0.36779 0.36877 0.37592 0.37942 0.38118 0.38767 0.39293 0.39508 0.40046 0.40679 0.41341 0.42008 0.42553 0.43351 0.44985 0.45658 0.46396 0.47257 0.48122 0.48977 0.51298 0.51788 0.54542 0.56025 0.56690 0.58241 0.59628 0.59922 0.60052 0.61103 0.62224 0.64041 0.64997 0.66656 0.67971 0.70321 0.71348 0.71923 0.75606 0.77901 0.79749 0.80806 0.84852 0.87161 0.88303 0.89389 0.89494 0.89769 0.91648 0.92380 0.93774 0.95660 0.96303 0.98095 0.98749 1.00560 1.02349 1.03512 1.04642 1.07351 1.09017 1.11672 1.12507 1.16082 1.17120 1.19934 1.23465 1.25917 1.27175 1.30083 1.33199 1.43930 1.46151 1.48255 1.67272 1.69514 1.92778 22.24244 22.26302 22.47924 22.48448 22.52638 22.53835 22.55089 22.57481 22.63096 22.63513 22.64973 22.66454 22.74432 22.75970 31.40778 31.49372 41.54058 41.54904 52.98393 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 F O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.173958 -0.276260 -0.319728 -0.322816 -0.344429 0.149438 0.273044 0.177766 0.196222 -0.343896 0.207603 -0.341216 -0.336284 -0.355145 -0.236238 -0.187029 -0.218751 -0.235526 -0.224610 0.259733 0.276941 0.213528 0.362842 0.354556 0.261285 0.238955 0.240492 0.234520 0.233897 0.235065 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F O O N N C C C C C C C C C C C C C C -0.173958 -0.276260 -0.319728 0.040026 0.010127 0.149438 0.273044 0.177766 0.196222 -0.084163 0.207603 -0.064275 -0.122757 -0.093860 0.002716 0.053464 0.015768 -0.001629 0.010455 0.00000 4.99603663e-02 -6.79565315e-01 -2.90837403e-01 3.07478164e+02 5.78737124e+00 1.64943883e+02 -3.17700769e-01 -6.19398055e+00 8.56602851e+01 0.0005 0.0008 0.0010 3.3106 4.3015 5.6314 15.5601 30.3329 38.4902 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 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 15.3802 30.2736 38.4826 44.6963 98.6589 105.2144 128.6489 168.8265 183.8222 226.9786 240.3775 294.6858 311.5257 363.9449 380.5013 397.4890 428.5304 450.6087 461.3536 503.9016 525.1796 560.8359 584.4036 607.8700 614.3023 647.1239 664.7698 673.7906 696.9380 697.8022 753.7523 770.1190 777.0463 790.4220 817.0041 851.5202 869.1768 920.4475 936.0474 951.6529 986.5545 987.6795 989.4796 1009.2514 1022.5112 1031.8015 1038.5888 1076.8283 1093.0403 1121.1455 1173.7499 1174.4159 1187.8119 1196.2028 1211.0585 1232.1736 1264.5023 1286.4878 1324.9289 1379.1773 1387.2755 1403.7030 1429.9863 1436.1343 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