Gaussian 09 GINC-KIMIK2064 CBGUSER 000205504 EM64L-G09RevD.01 15-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 178.12319999999994 0 1 AuxInfo=1/0/N:14,10,12,11,6,8,9,7,13,4,5,3,2,1/CRV:9.3,13.1/rA:33OO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s5;s3;s6;s7s8;s9s10;s1s2;s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12529.inp" -scrdir="/scratch/" chk=000205504.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 000205504 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 16 16 14 12 12 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 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 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 R33 R34 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 5 13 13 4 7 9 5 6 15 8 16 10 17 18 11 19 20 11 21 22 12 23 24 12 25 26 27 28 29 30 14 31 32 33 1.4764 1.3742 1.2084 1.5054 1.5025 1.5027 1.5493 1.543 1.1212 1.5287 1.1108 1.5316 1.1063 1.1085 1.5364 1.1111 1.112 1.53 1.1083 1.1067 1.5367 1.1122 1.1115 1.5328 1.1063 1.1058 1.1053 1.1099 1.109 1.1047 1.4904 1.1009 1.101 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 4 4 7 3 3 3 5 5 6 1 1 1 4 4 8 4 4 4 10 10 17 3 3 3 11 11 19 5 5 5 11 11 21 3 3 3 12 12 23 6 6 6 12 12 25 7 7 7 8 8 27 9 9 9 10 10 29 1 1 2 13 13 13 31 31 32 1 3 3 3 4 4 4 4 4 4 5 5 5 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 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 7 9 9 5 6 15 6 15 15 4 8 16 8 16 16 10 17 18 17 18 18 11 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 12 25 26 25 26 26 8 27 28 27 28 28 10 29 30 29 30 30 2 14 14 31 32 33 32 33 33 118.2673 111.1968 110.8961 109.5475 107.9767 109.6356 112.128 109.6533 108.4387 108.9746 102.3974 107.4109 108.4016 113.3678 112.5849 111.9821 111.0525 109.0007 109.7287 110.8733 109.5437 106.5346 109.6196 112.9922 107.6665 110.0675 109.3415 107.0438 109.1449 109.8364 110.1516 110.7433 110.96 105.9707 110.3717 107.3937 112.668 109.3195 109.8353 107.1268 109.63 110.3738 110.1052 110.3524 110.2456 106.0854 110.8826 109.9089 109.4803 110.3711 109.7824 106.3082 110.8934 109.3323 109.7221 109.6169 110.6935 106.4758 122.1443 109.0656 128.7901 111.4777 111.4419 110.8689 106.562 108.1446 108.1601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 13 13 13 5 5 7 7 7 9 9 9 4 4 4 9 9 9 4 4 4 7 7 7 3 3 3 6 6 6 15 15 15 3 3 3 5 5 5 15 15 15 1 1 1 4 4 4 16 16 16 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 1 2 2 2 1 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 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 5 5 5 13 13 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 4 8 16 2 14 5 6 15 5 6 15 11 19 20 11 19 20 12 23 24 12 23 24 1 8 16 1 8 16 1 8 16 10 17 18 10 17 18 10 17 18 11 21 22 11 21 22 11 21 22 12 25 26 12 25 26 12 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 31 32 33 31 32 33 156.4614 -83.8996 37.2823 0.1394 -179.8122 -59.2619 -178.6805 60.1379 178.5843 59.1657 -62.0158 61.9587 -61.2005 -179.1893 -175.109 61.7317 -56.257 -59.2172 -178.3047 63.9679 177.6725 58.5851 -59.1424 171.7295 56.3433 -72.0715 -68.8631 175.7507 47.3359 50.0195 -65.3667 166.2185 -57.9235 179.6426 63.3311 -176.3072 61.2588 -55.0526 65.1414 -57.2926 -173.6041 -166.9007 71.5118 -44.8447 -54.53 -176.1175 67.526 74.1946 -47.3929 -163.7494 56.1783 -65.5812 177.6314 177.5205 55.761 -61.0264 -65.1848 173.0557 56.2682 -59.1066 178.5883 62.1714 65.7625 -56.5426 -172.9594 -176.9189 60.776 -55.6408 54.8137 176.8493 -66.2864 175.85 -62.1144 54.7499 -66.7536 55.282 172.1464 57.4125 -63.5686 -179.9954 175.3229 54.3419 -62.0849 -67.406 171.613 55.1861 -55.7041 65.1088 -177.7308 66.0682 -173.1189 -55.9585 -177.0727 -56.2598 60.9006 59.1148 -59.8079 179.6557 -120.8326 120.2447 -0.2917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7063 LenP2D= 23791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.33D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00429 0.00520 0.00567 0.00597 0.00665 0.00687 0.00883 0.01148 0.01756 0.02050 0.02513 0.02645 0.03061 0.03925 0.03955 0.04306 0.04332 0.04375 0.04520 0.04638 0.04836 0.04875 0.04980 0.05009 0.05489 0.05586 0.05897 0.05924 0.06057 0.06710 0.06950 0.07497 0.07543 0.07654 0.07713 0.07841 0.07855 0.07885 0.08142 0.08471 0.09003 0.09189 0.09717 0.10919 0.11648 0.11985 0.13208 0.14265 0.15369 0.15518 0.15997 0.16534 0.16705 0.17650 0.19736 0.20251 0.22936 0.24640 0.25314 0.26051 0.26735 0.27207 0.28167 0.28232 0.28334 0.28562 0.28692 0.30138 0.30992 0.31316 0.31574 0.32195 0.32377 0.32395 0.32464 0.32585 0.32627 0.32716 0.32762 0.32784 0.32945 0.33000 0.33024 0.33051 0.33103 0.33170 0.33546 0.33591 0.33605 0.33993 0.37042 0.48167 0.91016 RFO step: Lambda=-3.95395935D-07. 1 2 0.00073585 0.00000061 0.00000138 0.00000126 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 R33 R34 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.83748 2.64317 2.36648 2.82299 2.80918 2.81129 2.91865 2.92184 2.12507 2.90151 2.09061 2.91553 2.08733 2.09535 2.90720 2.12312 2.09028 2.91893 2.08682 2.09445 2.90826 2.09105 2.12317 2.91723 2.09737 2.09069 2.09010 2.09106 2.09228 2.09182 2.86204 2.08587 2.08582 2.07745 2.04222 1.95987 1.95403 1.92847 1.89709 1.93091 1.92526 1.93274 1.88128 1.89604 1.84576 1.90682 1.88985 1.97569 1.91978 1.92267 1.95409 1.89464 1.89034 1.93595 1.90695 1.87985 1.94245 1.93857 1.88309 1.90377 1.92316 1.87148 1.90361 1.91780 1.90005 1.94033 1.91654 1.88510 1.95478 1.88022 1.93302 1.92387 1.90018 1.86994 1.91445 1.91425 1.92449 1.90920 1.93417 1.86667 1.92090 1.91693 1.90431 1.92203 1.91943 1.87972 1.92046 1.90244 1.90955 1.91336 1.93681 1.88051 2.15627 1.92338 2.20353 1.92254 1.92129 1.91457 1.87242 1.91635 1.91629 2.66304 -1.48830 0.60593 -0.00943 3.13440 -1.00027 -3.12596 1.05886 3.10165 0.97596 -1.12241 1.04379 -1.08104 -3.12750 -3.04414 1.11421 -0.93225 -1.01151 -3.12999 1.11338 3.07314 0.95466 -1.08515 3.06320 0.97612 -1.18301 -1.09541 3.10070 0.94157 0.97641 -1.11067 3.01339 -0.95921 -3.10222 1.14452 -3.06379 1.07638 -0.96007 1.15654 -0.98647 -3.02292 -3.01484 1.13732 -0.92387 -0.96314 -3.09416 1.12784 1.19441 -0.93661 -2.99780 0.95494 -1.14229 3.08970 3.07433 0.97710 -1.07410 -1.13911 3.04686 0.99566 -1.00281 -3.12170 1.10479 1.14212 -0.97677 -3.03346 -3.09105 1.07324 -0.98345 0.94880 3.06464 -1.14969 3.06616 -1.10118 0.96768 -1.13195 0.98389 3.05275 0.99684 -1.10185 3.12905 3.08998 0.99129 -1.06100 -1.14679 3.03771 0.98542 -0.95716 1.13492 -3.07313 1.14314 -3.04797 -0.97284 -3.08614 -0.99406 1.08107 1.01715 -1.04420 3.12851 -2.12213 2.09971 -0.01078 -0.00011 -0.00026 -0.00004 0.00000 -0.00012 -0.00013 0.00006 0.00001 -0.00010 -0.00001 -0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00004 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00003 0.00003 0.00000 0.00001 0.00003 0.00006 0.00003 0.00004 0.00003 0.00008 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00010 -0.00004 -0.00007 0.00005 0.00004 0.00005 -0.00004 -0.00005 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00013 -0.00034 -0.00030 0.00010 -0.00007 -0.00008 0.00012 0.00001 -0.00006 0.00003 -0.00001 -0.00005 0.00001 -0.00002 0.00004 -0.00009 0.00008 0.00009 0.00001 -0.00006 0.00007 0.00007 -0.00007 -0.00005 -0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00019 -0.00004 -0.00003 0.00001 0.00042 0.00005 0.00020 0.00007 -0.00013 0.00003 0.00027 -0.00003 0.00001 -0.00014 -0.00007 0.00000 0.00000 -0.00003 0.00005 0.00005 -0.00003 -0.00005 0.00025 -0.00001 0.00001 -0.00018 0.00002 0.00027 -0.00001 -0.00007 -0.00010 -0.00011 -0.00006 0.00010 0.00016 -0.00007 -0.00001 -0.00012 -0.00004 -0.00003 0.00030 -0.00008 0.00000 -0.00015 0.00003 0.00007 -0.00003 0.00005 -0.00001 -0.00010 -0.00002 -0.00007 0.00011 0.00017 -0.00005 -0.00014 0.00004 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-0.00040 0.00015 -0.00020 -0.00048 -0.00044 0.00013 0.00000 -0.00026 -0.00007 -0.00005 0.00010 0.00009 -0.00002 0.00007 0.00000 -0.00001 0.00010 0.00006 0.00003 0.00002 0.00001 0.00000 0.00002 0.00010 0.00009 0.00006 -0.00001 0.00003 0.00008 0.00029 0.00010 0.00013 0.00009 -0.00002 0.00004 0.00038 0.00013 0.00012 0.00012 0.00001 0.00011 -0.00030 -0.00007 0.00017 -0.00002 0.00018 0.00004 -0.00029 -0.00006 0.00002 -0.00014 0.00014 0.00008 -0.00001 -0.00010 0.00022 -0.00020 0.00006 -0.00009 0.00002 -0.00001 0.00007 0.00004 -0.00022 -0.00009 0.00019 0.00000 0.00017 -0.00003 -0.00009 0.00001 -0.00008 0.00002 -0.00004 -0.00004 0.00014 0.00003 0.00000 -0.00009 -0.00003 0.00009 -0.00002 -0.00007 0.00001 0.00003 -0.00005 -0.00011 -0.00001 0.00010 0.00006 0.00001 0.00035 -0.00006 -0.00029 0.00024 0.00014 0.00017 -0.00013 -0.00013 -0.00030 -0.00034 -0.00021 -0.00019 0.00011 0.00003 0.00016 -0.00013 -0.00012 -0.00034 -0.00063 -0.00062 -0.00009 0.00001 0.00011 0.00054 0.00064 0.00073 0.00053 0.00043 0.00048 0.00009 -0.00001 0.00004 -0.00012 -0.00023 0.00005 0.00018 0.00007 0.00034 -0.00003 -0.00014 0.00014 0.00040 0.00038 0.00050 0.00010 0.00008 0.00019 0.00044 0.00042 0.00053 0.00006 0.00011 0.00021 0.00029 0.00033 0.00044 -0.00011 -0.00006 0.00004 0.00005 0.00006 0.00011 -0.00005 -0.00004 0.00001 -0.00013 -0.00012 -0.00007 0.00016 0.00022 0.00014 -0.00001 0.00005 -0.00003 -0.00006 -0.00001 -0.00009 -0.00031 -0.00027 -0.00027 -0.00027 -0.00023 -0.00023 -0.00020 -0.00016 -0.00016 -0.00021 -0.00023 -0.00017 -0.00013 -0.00015 -0.00009 -0.00015 -0.00017 -0.00011 -0.00009 -0.00020 -0.00009 -0.00014 -0.00025 -0.00014 -0.00023 -0.00034 -0.00023 -0.00135 -0.00142 -0.00125 -0.00144 -0.00151 -0.00134 -0.00042 -0.00074 -0.00015 -0.00010 -0.00055 -0.00051 0.00024 0.00000 -0.00031 -0.00004 -0.00005 0.00005 0.00010 -0.00003 0.00011 -0.00009 0.00007 0.00019 0.00007 -0.00003 0.00008 0.00007 -0.00007 -0.00003 0.00005 0.00010 0.00007 -0.00001 0.00002 0.00007 0.00010 0.00007 0.00011 0.00010 0.00040 0.00009 0.00058 0.00020 -0.00001 0.00015 0.00028 0.00008 -0.00028 -0.00022 0.00011 -0.00002 0.00018 0.00000 -0.00024 -0.00001 -0.00001 -0.00018 0.00039 0.00008 0.00000 -0.00028 0.00024 0.00007 0.00005 -0.00016 -0.00008 -0.00012 0.00001 0.00014 -0.00006 -0.00016 0.00019 -0.00012 0.00014 -0.00006 0.00021 -0.00007 -0.00008 -0.00013 -0.00001 0.00003 0.00010 0.00008 -0.00002 -0.00018 -0.00005 0.00002 0.00009 0.00010 -0.00004 -0.00011 -0.00001 -0.00007 0.00006 0.00008 0.00006 -0.00011 0.00039 -0.00010 -0.00029 0.00043 0.00029 0.00028 -0.00024 -0.00028 -0.00049 -0.00048 -0.00043 -0.00035 -0.00009 0.00000 0.00008 -0.00011 -0.00011 -0.00071 -0.00089 -0.00090 -0.00009 -0.00010 -0.00001 0.00090 0.00089 0.00097 0.00084 0.00089 0.00097 0.00013 0.00018 0.00026 0.00001 -0.00004 0.00016 0.00023 0.00019 0.00039 -0.00016 -0.00020 0.00000 0.00056 0.00060 0.00081 0.00043 0.00047 0.00068 0.00086 0.00090 0.00111 -0.00005 0.00004 0.00014 0.00006 0.00016 0.00026 -0.00026 -0.00016 -0.00006 0.00015 0.00004 0.00018 -0.00004 -0.00015 0.00000 -0.00033 -0.00044 -0.00030 0.00021 0.00011 0.00018 0.00035 0.00025 0.00032 0.00005 -0.00004 0.00002 -0.00024 -0.00019 -0.00029 -0.00016 -0.00011 -0.00021 -0.00029 -0.00024 -0.00034 -0.00034 -0.00038 -0.00024 -0.00038 -0.00042 -0.00028 -0.00064 -0.00068 -0.00054 -0.00023 -0.00027 -0.00033 -0.00015 -0.00020 -0.00025 -0.00033 -0.00038 -0.00043 -0.00164 -0.00178 -0.00154 -0.00155 -0.00169 -0.00145 2.83706 2.64243 2.36633 2.82289 2.80864 2.81078 2.91889 2.92184 2.12475 2.90147 2.09055 2.91558 2.08743 2.09531 2.90732 2.12303 2.09035 2.91912 2.08690 2.09442 2.90834 2.09112 2.12310 2.91720 2.09742 2.09079 2.09018 2.09105 2.09230 2.09189 2.86214 2.08594 2.08593 2.07755 2.04262 1.95996 1.95461 1.92866 1.89708 1.93106 1.92554 1.93282 1.88099 1.89583 1.84587 1.90680 1.89004 1.97568 1.91955 1.92266 1.95408 1.89446 1.89074 1.93602 1.90694 1.87957 1.94269 1.93863 1.88314 1.90361 1.92308 1.87136 1.90362 1.91794 1.89998 1.94017 1.91673 1.88497 1.95492 1.88016 1.93322 1.92380 1.90009 1.86981 1.91444 1.91428 1.92459 1.90928 1.93416 1.86649 1.92085 1.91695 1.90440 1.92213 1.91939 1.87961 1.92045 1.90237 1.90961 1.91343 1.93687 1.88040 2.15666 1.92328 2.20324 1.92297 1.92158 1.91485 1.87218 1.91607 1.91580 2.66256 -1.48873 0.60557 -0.00952 3.13440 -1.00019 -3.12606 1.05875 3.10094 0.97507 -1.12331 1.04370 -1.08114 -3.12752 -3.04325 1.11510 -0.93128 -1.01067 -3.12910 1.11436 3.07326 0.95484 -1.08489 3.06320 0.97608 -1.18285 -1.09518 3.10089 0.94196 0.97625 -1.11087 3.01338 -0.95864 -3.10162 1.14533 -3.06336 1.07685 -0.95939 1.15740 -0.98557 -3.02181 -3.01490 1.13736 -0.92372 -0.96307 -3.09400 1.12810 1.19416 -0.93677 -2.99785 0.95508 -1.14225 3.08988 3.07429 0.97695 -1.07410 -1.13944 3.04641 0.99536 -1.00259 -3.12158 1.10498 1.14247 -0.97652 -3.03315 -3.09100 1.07320 -0.98343 0.94855 3.06445 -1.14998 3.06601 -1.10129 0.96747 -1.13224 0.98365 3.05241 0.99649 -1.10223 3.12880 3.08960 0.99087 -1.06128 -1.14742 3.03703 0.98488 -0.95738 1.13465 -3.07346 1.14299 -3.04816 -0.97308 -3.08647 -0.99445 1.08063 1.01551 -1.04598 3.12697 -2.12368 2.09802 -0.01223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000031 0.003739 0.000736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.112196e-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 R33 R34 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 5 13 13 4 7 9 5 6 15 8 16 10 17 18 11 19 20 11 21 22 12 23 24 12 25 26 27 28 29 30 14 31 32 33 1.5015 1.3987 1.2523 1.4939 1.4866 1.4877 1.5445 1.5462 1.1245 1.5354 1.1063 1.5428 1.1046 1.1088 1.5384 1.1235 1.1061 1.5446 1.1043 1.1083 1.539 1.1065 1.1235 1.5437 1.1099 1.1063 1.106 1.1065 1.1072 1.1069 1.5145 1.1038 1.1038 1.0993 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 4 4 7 3 3 3 5 5 6 1 1 1 4 4 8 4 4 4 10 10 17 3 3 3 11 11 19 5 5 5 11 11 21 3 3 3 12 12 23 6 6 6 12 12 25 7 7 7 8 8 27 9 9 9 10 10 29 1 1 2 13 13 13 31 31 32 1 3 3 3 4 4 4 4 4 4 5 5 5 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 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 7 9 9 5 6 15 6 15 15 4 8 16 8 16 16 10 17 18 17 18 18 11 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 12 25 26 25 26 26 8 27 28 27 28 28 10 29 30 29 30 30 2 14 14 31 32 33 32 33 33 117.0107 112.2923 111.9578 110.493 108.6953 110.6332 110.3094 110.7379 107.7893 108.6352 105.7545 109.2527 108.2807 113.1985 109.9956 110.1608 111.9614 108.555 108.3088 110.9217 109.26 107.7074 111.294 111.0717 107.8933 109.0779 110.1892 107.2282 109.0687 109.8819 108.8646 111.1726 109.8096 108.008 112.0008 107.7286 110.7537 110.2297 108.8722 107.1398 109.69 109.6786 110.2649 109.3891 110.82 106.9524 110.0595 109.832 109.1089 110.1243 109.9753 107.7002 110.0341 109.002 109.4094 109.6272 110.9711 107.7451 123.5453 110.2017 126.2528 110.1536 110.082 109.6969 107.282 109.7987 109.7952 -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|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 13 13 13 5 5 7 7 7 9 9 9 4 4 4 9 9 9 4 4 4 7 7 7 3 3 3 6 6 6 15 15 15 3 3 3 5 5 5 15 15 15 1 1 1 4 4 4 16 16 16 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 1 1 1 2 2 1 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 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 5 5 5 13 13 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 4 8 16 2 14 5 6 15 5 6 15 11 19 20 11 19 20 12 23 24 12 23 24 1 8 16 1 8 16 1 8 16 10 17 18 10 17 18 10 17 18 11 21 22 11 21 22 11 21 22 12 25 26 12 25 26 12 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 31 32 33 31 32 152.5811 -85.2733 34.7172 -0.5402 179.5879 -57.311 -179.1042 60.6684 177.7115 55.9183 -64.3091 59.8047 -61.9389 -179.1928 -174.4166 63.8398 -53.4141 -57.9555 -179.3351 63.7921 176.0777 54.6981 -62.1747 175.5083 55.9276 -67.7815 -62.7624 177.657 53.9478 55.944 -63.6366 172.6543 -54.9585 -177.7441 65.5759 -175.5424 61.6721 -55.008 66.2649 -56.5206 -173.2007 -172.7378 65.1637 -52.9336 -55.1837 -177.2823 64.6204 68.4347 -53.6638 -171.7612 54.7138 -65.4483 177.0266 176.146 55.9839 -61.5412 -65.266 174.572 57.0468 -57.4565 -178.8601 63.3 65.4388 -55.9647 -173.8046 -177.1043 61.4922 -56.3477 54.362 175.5909 -65.8723 175.6783 -63.0929 55.4439 -64.8562 56.3727 174.9095 57.1146 -63.1312 179.2811 177.0427 56.7969 -60.7907 -65.7061 174.0481 56.4605 -54.841 65.0261 -176.0776 65.4972 -174.6357 -55.7394 -176.8228 -56.9557 61.9405 58.2784 -59.828 179.2502 -121.5892 120.3044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 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7.370751 2.609290 4.758865 4.150916 4.031465 2.559720 2.996022 5.682851 4.542395 1.794300 0.000000 4.530034 6.513820 3.373278 2.850819 4.283428 2.182982 4.567733 5.351158 2.807440 1.109878 5.606051 2.180032 5.754774 6.332134 2.685163 4.768665 2.508191 3.094326 4.521398 5.173265 6.319554 5.328072 3.822174 2.625717 0.000000 4.989059 6.511752 3.954560 3.518146 4.723277 2.187864 5.394389 6.049494 3.495401 1.106347 6.273721 2.195723 5.943724 6.563664 3.855759 4.815170 2.550620 2.498639 5.676706 5.898376 6.885287 6.309453 4.347891 3.822916 1.780982 0.000000 4.645739 5.246925 3.449959 3.962500 3.475465 5.428463 2.178213 2.187414 4.615286 6.288722 1.106034 5.929038 5.353976 6.642701 4.178494 3.837048 6.006628 5.591257 2.485098 2.529456 2.563600 2.502004 4.685898 4.844863 6.507624 7.301642 0.000000 4.203688 4.438005 2.768819 3.376589 2.798333 4.551129 2.169276 2.185886 4.101604 5.516481 1.106543 5.116850 4.776797 6.240721 4.055321 2.659212 5.241602 4.391739 3.093761 2.485437 2.513242 3.100185 4.183231 4.716079 6.022149 6.393954 1.786603 0.000000 5.467936 6.640502 2.780130 3.357251 4.511429 2.801778 4.120599 5.503794 2.168857 2.181101 5.117979 1.107187 6.438853 7.512451 4.066321 4.371845 3.823499 2.620981 4.737001 4.216147 6.361970 6.008564 2.488274 3.092048 3.094307 2.512307 6.090308 4.991344 0.000000 6.210628 7.817253 3.456084 3.957577 5.412043 3.496375 4.613237 6.289071 2.173943 2.198088 5.921560 1.106942 7.380347 8.278964 4.212453 5.592239 4.356441 3.822289 4.851243 4.678271 7.288945 6.510094 2.520250 2.479472 2.504912 2.564312 6.775273 6.077090 1.788368 0.000000 2.649632 3.183553 6.176511 4.736558 4.081146 4.487766 6.844790 5.041208 7.102998 5.736555 6.457015 6.994548 2.159651 1.103796 4.765511 4.331853 3.550120 4.726312 6.943631 7.898911 5.029575 5.076517 8.106538 7.228508 5.823246 5.952785 7.227955 6.734358 7.227661 7.893129 0.000000 2.660410 3.176361 6.358902 4.996586 4.084527 5.281718 6.645745 4.504295 7.433236 6.585854 6.041391 7.680268 2.158722 1.103769 4.827942 4.567435 4.515997 5.645041 6.589745 7.734678 4.316194 4.303460 8.379647 7.435509 6.544921 7.047641 6.583384 6.480829 8.008589 8.606464 1.777792 0.000000 3.334523 2.625733 7.001643 5.703251 4.612038 5.719156 7.438434 5.227958 8.156985 7.133428 6.685271 8.218162 2.150503 1.099337 5.859212 4.670908 4.964190 5.751735 7.628735 8.465164 4.827851 5.380058 9.060076 8.380002 7.335000 7.418875 7.318568 6.841749 8.321605 9.207642 1.802480 1.802419 0.000000 1.0678437 0.4537826 0.3447066 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= 176 177 177 177 177 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7045 LenP2D= 23718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.42D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -634.610426065961 -634.724429481486 -0.114003415524 -634.826703404214 -0.102273922728 -634.092267226505 0.734436177709 -634.857576472501 -0.765309245996 -634.935074672993 -0.077498200492 -634.937846615288 -0.002771942295 -634.938049208118 -0.000202592830 -634.938075140488 -0.000025932370 -634.938077780182 -0.000002639694 -634.938220157177 -0.000142376995 -634.938220387432 -0.000000230255 -634.938220306391 0.000000081041 -634.938220431678 -0.000000125287 -634.938220439484 -0.000000007806 -634.938220439623 -0.000000000139 -634.938220439643 -0.000000000020 -634.938220440 17 6.321127356726e+02 -3.430262273143e+03 1.188200166944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 402653184 MDV= 275631035 LenX= 275631035 LenY= 275598910 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.14917588e-01 1.58835381e-01 -9.00542020e-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 33 8 8 7 6 6 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 1 -0.007698340 0.009220853 -0.014468555 0.026237166 -0.026782160 0.059118510 -0.005061955 -0.002502226 -0.016769342 -0.001373913 -0.005599369 0.016831140 -0.002600540 0.001519002 -0.009033089 0.004416767 0.003130125 -0.002420066 -0.002485330 0.000970496 0.015050974 0.006595295 -0.005252042 0.004726215 0.000749883 -0.002937553 0.014534991 -0.001182174 0.007089158 0.001709287 -0.002348625 -0.008639360 0.002794281 -0.006477740 -0.000112069 0.001646504 -0.015587187 0.020290376 -0.042070377 0.016604592 0.010861939 -0.006211016 -0.000302860 -0.001904808 0.000623211 -0.004028337 -0.002373906 -0.003051540 -0.000277523 -0.000894612 -0.001181848 -0.000933766 -0.002623394 -0.000141255 0.000730819 0.002531855 -0.005504799 0.001568969 0.002668949 -0.001276603 -0.001653986 0.001112324 0.000510524 -0.003269994 0.002516175 -0.001195741 0.002471837 0.001009672 -0.001803625 0.002390505 0.000077544 -0.005361920 0.000113997 -0.001448625 -0.002331430 -0.000216953 0.000915490 0.000492308 0.000097614 -0.000874740 -0.001418483 -0.001466436 0.001525054 -0.001884701 0.001466705 -0.001110016 -0.001052000 -0.001818908 -0.000004205 -0.001613767 -0.002876027 0.000771201 0.000552382 -0.001616635 -0.002173879 -0.001237681 -0.000166921 -0.000977247 0.001437510 0.059118510 0.009956302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -634.945691523950 -634.945770073493 -0.000078549543 -634.945761527544 0.000008545948 -634.945771517202 -0.000009989658 -634.945870957172 -0.000099439970 -634.945871239346 -0.000000282173 -634.945871282137 -0.000000042791 -634.945871357954 -0.000000075817 -634.945871368250 -0.000000010296 -634.945871368841 -0.000000000590 -634.945871368888 -0.000000000048 -634.945871368901 -0.000000000013 -634.945871369 12 6.317631166889e+02 -3.416169739562e+03 1.181341217112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 402653184 MDV= 275631035 LenX= 275631035 LenY= 275598910 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= 15931 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 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 V V V -18.797480 -18.755070 -13.986946 -10.025977 -9.950910 -9.925358 -9.915871 -9.914407 -9.905667 -9.894170 -9.893734 -9.889243 -9.888213 -9.885718 -0.999520 -0.923955 -0.844173 -0.733532 -0.721355 -0.686117 -0.677599 -0.643610 -0.578724 -0.564470 -0.555681 -0.508525 -0.499332 -0.486340 -0.440434 -0.431523 -0.417030 -0.415064 -0.404778 -0.396639 -0.392204 -0.379998 -0.374600 -0.364383 -0.360993 -0.349678 -0.337292 -0.334254 -0.325675 -0.317089 -0.304958 -0.296680 -0.290845 -0.283253 -0.278119 -0.268679 -0.263203 -0.242806 -0.221902 -0.165527 -0.040687 0.050522 0.084540 0.090602 0.097767 0.102210 0.111967 0.114441 0.117113 0.125893 0.133030 0.134190 0.136887 0.139677 0.158238 0.159562 0.165927 0.170398 0.173987 0.177319 0.180524 0.183080 0.189661 0.196352 0.197409 0.205401 0.211823 0.214400 0.219999 0.223175 0.238024 0.242720 0.250030 0.257605 0.261850 0.267095 0.273997 0.284925 0.288309 0.303341 0.305684 0.333876 0.346087 0.348539 0.358228 0.364121 0.367959 0.381747 0.385881 0.395556 0.405378 0.423253 0.437507 0.456299 0.464516 0.473389 0.476937 0.493292 0.501731 0.510578 0.528640 0.534779 0.542073 0.576719 0.582207 0.614074 0.632009 0.649736 0.667978 0.725716 0.749972 0.780738 0.813725 0.835472 0.850780 0.858192 0.873481 0.888140 0.901706 0.931010 0.936035 0.959175 0.979594 0.989021 1.013237 1.024321 1.054097 1.061973 1.081307 1.094184 1.101211 1.115509 1.124879 1.148298 1.160970 1.170941 1.188684 1.194049 1.213607 1.215581 1.232271 1.249220 1.321609 1.412549 1.417914 1.450339 1.544272 1.588672 1.655704 1.771733 22.378708 22.461262 22.556945 22.571346 22.610235 22.615278 22.620177 22.670491 22.678851 22.688811 22.701150 31.570392 41.529722 41.538893 29.115580 29.117207 22.048835 15.958190 15.958345 15.957960 15.958051 15.958202 15.954849 15.957539 15.956392 15.958191 15.957553 15.956785 2.480848 2.796969 1.672108 1.416969 1.487307 1.490429 1.482239 1.520867 1.593001 1.447851 1.463771 1.634760 1.124560 1.437307 1.234526 1.505058 1.236101 1.073718 1.317723 1.343340 1.363704 1.177185 1.108300 1.236174 1.326295 1.375616 1.518506 1.411857 1.393692 1.359708 1.360631 1.166397 1.466178 1.624152 1.121971 1.521380 1.630455 2.072452 2.424259 1.649514 2.266759 2.093116 1.217371 1.241846 1.199271 1.161099 1.168976 1.337596 1.180404 1.435721 1.052447 1.107838 1.147826 1.195149 1.155909 1.544811 1.333752 1.363421 1.233372 1.225436 1.308002 1.496014 1.388278 1.485038 1.303075 1.674287 1.512235 1.313970 1.304663 1.495933 1.426114 1.275115 1.435147 1.551716 1.506677 1.285381 1.535360 1.707174 1.383084 1.535217 1.898878 1.547396 1.697592 1.342489 2.069124 1.837342 1.968751 2.452022 1.905059 1.623761 2.035969 2.235058 2.253380 2.209417 2.520749 2.086743 2.111982 2.284385 2.784310 1.970457 2.230527 2.204180 2.136889 2.096639 2.088993 2.200933 2.056612 1.888482 2.337391 2.565273 2.376128 2.125878 2.439560 2.696056 2.723278 2.729977 2.993994 2.835356 2.834347 2.773506 2.907989 2.977059 2.947167 2.986770 2.952562 3.006381 2.636829 2.628496 2.801230 2.701027 2.807767 2.795507 2.664667 2.723626 2.680095 2.711411 2.676640 2.621727 2.890474 2.765441 2.874400 2.759276 3.010811 2.748858 2.886973 2.989437 3.295092 4.067861 5.093219 5.130866 57.405678 57.413198 57.419823 57.410535 57.390617 57.403675 57.398275 57.378108 57.381653 57.382948 57.387774 80.072138 105.844815 105.846709 6.317631166889D+02 PT1260S 2017-11-15T21:49:09.000+01:00 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 33 O O N C C 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 H -0.273704 -0.219746 -0.123141 -0.075560 -0.032480 -0.441458 -0.372909 -0.482094 -0.377210 -0.430339 -0.407030 -0.393139 0.284379 -0.782800 0.219294 0.271395 0.222815 0.205758 0.180483 0.210825 0.248614 0.211358 0.210099 0.180382 0.197234 0.215837 0.198098 0.216646 0.206340 0.193210 0.248147 0.249660 0.241038 0.00000 -9.92536 -9.91587 -9.91441 -9.90567 -9.89417 -9.89373 -9.88924 -9.88821 -9.88572 -0.99952 -0.92396 -0.84417 -0.73353 -0.72136 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 33 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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|33 H 1S|2S 1.13241 0.85928 0.94766 0.91732 1.02122 1.19199 1.20145 0.19761 0.41560 0.40192 1.13254 0.85916 0.97607 0.85820 1.25422 1.08059 1.04107 0.42861 0.36138 0.25783 1.15943 0.83080 0.82916 0.79592 0.89731 0.89501 1.20855 0.06103 0.05325 0.37569 1.17437 0.81400 0.72871 0.58078 0.82882 0.85956 0.90026 0.00763 0.01952 0.15592 1.17448 0.81391 0.74522 0.57542 0.78991 0.82718 0.91800 0.00442 0.02005 0.14326 1.17427 0.81418 0.72281 0.63368 0.88745 0.86764 0.91301 0.11235 0.12335 0.18631 1.17434 0.81418 0.73187 0.62898 0.91224 0.80365 0.91133 0.11974 0.06371 0.20833 1.17427 0.81418 0.72361 0.63420 0.90621 0.85252 0.91378 0.18757 0.08824 0.17822 1.17435 0.81418 0.73227 0.62619 0.80839 0.90244 0.91398 0.08697 0.10391 0.20628 1.17429 0.81425 0.72219 0.62910 0.85603 0.89530 0.90533 0.06449 0.17779 0.18559 1.17428 0.81421 0.72275 0.63139 0.84958 0.89805 0.91685 0.04838 0.16088 0.18360 1.17428 0.81423 0.72367 0.62423 0.89679 0.85492 0.90989 0.14943 0.05764 0.18436 1.17469 0.81404 0.81265 0.22446 0.80464 0.79066 0.82845 0.07336 0.10988 0.07701 1.17417 0.81432 0.72663 0.71691 0.91516 0.90638 0.92294 0.19365 0.18942 0.20279 0.51018 0.29132 0.51057 0.23112 0.51326 0.26330 0.51177 0.28740 0.51018 0.31895 0.51670 0.27128 0.51318 0.23977 0.51116 0.28494 0.51695 0.27183 0.51050 0.31950 0.51330 0.29394 0.51529 0.26858 0.51313 0.28874 0.51181 0.27116 0.51218 0.28221 0.51384 0.29353 0.50361 0.25127 0.50351 0.25009 0.50569 0.24938 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 33 O O N C C 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 H -0.286454 -0.249674 -0.106157 -0.069577 -0.011869 -0.435041 -0.368371 -0.472800 -0.368963 -0.424363 -0.399948 -0.389447 0.290164 -0.762356 0.198500 0.258315 0.223437 0.200826 0.170868 0.212014 0.247043 0.203896 0.211221 0.170000 0.192756 0.216130 0.198130 0.217033 0.205605 0.192634 0.245117 0.246403 0.244928 0.00000 -5.58580133e-01 1.21802798e-01 -8.88003021e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4198 0.3096 -2.2571 2.6844 -84.8774 -79.6533 -89.0687 3.7804 -6.5553 0.5647 -0.3443 4.8799 -4.5356 3.7804 -6.5553 0.5647 4.9247 5.2503 10.7394 10.6051 19.5471 -25.6591 -2.6029 3.2129 5.3940 -2.0382 -2786.7760 -1239.4673 -261.6429 12.2634 -93.8636 -47.0694 15.4164 1.8356 18.2222 -651.3492 -554.3312 -258.4794 -3.8331 -0.7480 -25.6587 0 -634.9458714 6.201E-9 6.31E-5 -0.2559642,3.6280517,-3.3720875,2.8106055,-4.8737224,0.4198736 C01 [X(C11H19N1O2)] -0.5585801 0.1218028 -0.888003 @ 0.000174565 -0.000010304 0.000177622 0.000057610 0.000047113 -0.000037978 -0.000126895 -0.000056856 -0.000135898 -0.000085925 -0.000022270 -0.000049289 0.000152705 0.000061356 -0.000098312 -0.000032783 -0.000050441 0.000013680 -0.000007207 0.000168000 0.000040037 -0.000024598 0.000037870 -0.000004003 0.000141326 -0.000057016 0.000029820 -0.000005138 -0.000046744 0.000014451 -0.000004795 -0.000033264 0.000024717 0.000017849 0.000023447 -0.000016668 -0.000325910 -0.000138032 -0.000049207 -0.000082019 -0.000030657 0.000067286 0.000039231 0.000010444 0.000097580 -0.000025407 0.000001819 -0.000017926 0.000035093 0.000011015 -0.000007106 0.000006766 0.000035058 -0.000017302 0.000008000 -0.000003847 0.000029467 -0.000007874 -0.000013236 0.000005734 0.000018944 -0.000021153 0.000011278 0.000026337 0.000017069 0.000009287 -0.000004165 -0.000014646 0.000008916 -0.000007459 -0.000006388 0.000021871 -0.000000308 0.000012723 -0.000026438 -0.000020891 0.000034167 -0.000011866 0.000006596 -0.000028864 0.000011622 0.000003906 -0.000005442 0.000002394 -0.000012982 -0.000010293 0.000001508 -0.000029853 0.000006827 -0.000001664 0.000019968 0.000037492 -0.000039291 0.000052068 0.000006562 -0.000034002 0.000043244 0.000038490 -0.000020320 178.12319999999994 AuxInfo=1/0/N:14,10,12,11,6,8,9,7,13,4,5,3,2,1/CRV:9.3,13.1/rA:33OO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s5;s3;s6;s7s8;s9s10;s1s2;s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000205504 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,10,12,11,6,8,9,7,13,4,5,3,2,1/CRV:9.3,13.1/rA:33OO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s5;s3;s6;s7s8;s9s10;s1s2;s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12384.inp" -scrdir="/scratch/" chk=000205504-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 000205504 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 16 16 14 12 12 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 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 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| 0.000594 0.000150 0.159104 0.030140 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.036127e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.1195256392 178 412 178 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 33 33 33 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 0 178.12319999999994 AuxInfo=1/0/N:14,10,12,11,6,8,9,7,13,4,5,3,2,1/CRV:9.3,13.1/rA:33OO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s5;s3;s6;s7s8;s9s10;s1s2;s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336758 0.000000 3.752033 5.136902 0.000000 2.428856 4.193834 1.493862 0.000000 1.501529 2.788213 2.469037 1.544481 0.000000 2.918012 4.507782 2.500025 1.546174 2.543078 0.000000 4.230117 5.478362 1.486556 2.475125 2.894050 3.839177 0.000000 2.476382 3.337987 2.943390 2.571225 1.535412 3.928519 2.526414 0.000000 4.899514 6.484014 1.487672 2.471191 3.815232 2.914426 2.443662 4.348927 0.000000 4.350415 6.050575 2.953813 2.560319 3.922243 1.542832 4.348366 5.127900 2.525738 0.000000 3.830586 4.539124 2.497526 2.965512 2.508590 4.375207 1.538426 1.544631 3.815392 5.294957 0.000000 5.206976 6.729896 2.509386 2.955816 4.353611 2.523567 3.823613 5.293756 1.538982 1.543731 5.001291 0.000000 1.398706 1.252288 4.894126 3.685733 2.473582 3.958211 5.318953 3.215898 6.127979 5.462890 4.614094 6.341420 0.000000 2.390235 2.470859 6.120198 4.760139 3.793610 4.826022 6.582140 4.488977 7.218089 6.207012 5.970327 7.313382 1.514524 0.000000 2.602353 4.733847 2.159250 1.124537 2.170546 2.183215 2.752453 2.830293 2.776711 2.849255 3.369009 3.392860 3.994080 4.822487 0.000000 2.126171 2.450885 2.781783 2.185834 1.106302 2.739434 3.353071 2.179973 4.141042 4.166062 2.821014 4.488454 2.583316 4.038858 3.093825 0.000000 2.541088 4.240991 3.442794 2.167407 2.779076 1.104569 4.634482 4.219871 3.910385 2.194878 4.991927 3.494037 3.476161 4.050433 2.468801 3.071650 0.000000 3.255942 4.264095 2.776036 2.167311 2.722298 1.108810 4.141478 4.155140 3.329093 2.176778 4.489414 2.798883 3.997752 5.008491 3.090467 2.450401 1.787336 0.000000 4.398311 5.954913 2.161731 2.771993 3.320404 4.198976 1.123507 2.807720 2.750868 4.577192 2.181492 4.195395 5.600831 6.699449 2.572245 4.046721 4.855986 4.745985 0.000000 5.290426 6.376583 2.108030 3.413937 3.894439 4.607057 1.106128 3.492010 2.609762 4.895764 2.182856 4.035551 6.328992 7.639342 3.745121 4.173111 5.513838 4.791629 1.794974 0.000000 2.764133 2.840039 3.934243 3.519379 2.174907 4.714337 3.496147 1.104298 5.384007 6.038293 2.199434 6.258387 3.006819 4.281033 3.833665 2.476562 4.885640 4.788951 3.829165 4.348990 0.000000 2.650278 3.964094 3.363035 2.846017 2.164802 4.266090 2.808454 1.108337 4.576253 5.335560 2.185098 5.602825 3.548488 4.545906 2.648094 3.083887 4.427336 4.738840 2.628335 3.824289 1.790151 0.000000 5.804840 7.199845 2.107161 3.410361 4.575195 3.914469 2.617804 4.893878 1.106535 3.491965 4.025165 2.184166 6.976889 8.157149 3.767378 4.782651 4.955604 4.144321 3.035293 2.294987 5.883852 5.188435 0.000000 5.088385 6.945816 2.158715 2.777181 4.192873 3.342504 2.732579 4.588777 1.123532 2.806408 4.184284 2.179305 6.423491 7.370750 2.609290 4.758865 4.150916 4.031465 2.559720 2.996022 5.682851 4.542395 1.794300 0.000000 4.530034 6.513821 3.373278 2.850819 4.283428 2.182982 4.567733 5.351158 2.807439 1.109879 5.606051 2.180032 5.754774 6.332134 2.685163 4.768664 2.508191 3.094326 4.521399 5.173265 6.319554 5.328072 3.822174 2.625717 0.000000 4.989058 6.511752 3.954560 3.518146 4.723277 2.187864 5.394389 6.049493 3.495400 1.106347 6.273720 2.195723 5.943724 6.563664 3.855758 4.815169 2.550619 2.498639 5.676706 5.898376 6.885286 6.309453 4.347891 3.822916 1.780981 0.000000 4.645739 5.246926 3.449959 3.962500 3.475466 5.428464 2.178213 2.187415 4.615286 6.288722 1.106034 5.929038 5.353976 6.642701 4.178494 3.837048 6.006629 5.591258 2.485098 2.529456 2.563601 2.502004 4.685898 4.844863 6.507624 7.301641 0.000000 4.203688 4.438005 2.768818 3.376589 2.798333 4.551129 2.169275 2.185887 4.101604 5.516480 1.106543 5.116850 4.776797 6.240721 4.055321 2.659211 5.241602 4.391739 3.093762 2.485437 2.513243 3.100186 4.183231 4.716079 6.022148 6.393953 1.786604 0.000000 5.467935 6.640502 2.780129 3.357251 4.511429 2.801778 4.120598 5.503793 2.168856 2.181101 5.117979 1.107187 6.438852 7.512450 4.066320 4.371845 3.823499 2.620981 4.737001 4.216147 6.361970 6.008564 2.488274 3.092047 3.094307 2.512307 6.090308 4.991343 0.000000 6.210628 7.817253 3.456084 3.957577 5.412043 3.496375 4.613237 6.289071 2.173943 2.198088 5.921560 1.106942 7.380347 8.278963 4.212452 5.592238 4.356441 3.822289 4.851243 4.678271 7.288945 6.510094 2.520250 2.479473 2.504912 2.564312 6.775273 6.077090 1.788368 0.000000 2.649632 3.183553 6.176511 4.736558 4.081146 4.487765 6.844790 5.041207 7.102998 5.736554 6.457015 6.994548 2.159652 1.103796 4.765511 4.331853 3.550120 4.726312 6.943631 7.898911 5.029575 5.076517 8.106537 7.228507 5.823246 5.952785 7.227955 6.734358 7.227661 7.893128 0.000000 2.660410 3.176362 6.358901 4.996586 4.084527 5.281718 6.645746 4.504294 7.433236 6.585854 6.041391 7.680268 2.158723 1.103769 4.827942 4.567435 4.515997 5.645041 6.589745 7.734678 4.316194 4.303460 8.379647 7.435508 6.544920 7.047640 6.583385 6.480829 8.008588 8.606463 1.777792 0.000000 3.334523 2.625732 7.001643 5.703251 4.612038 5.719155 7.438434 5.227957 8.156985 7.133427 6.685270 8.218161 2.150502 1.099337 5.859212 4.670908 4.964190 5.751735 7.628735 8.465164 4.827850 5.380058 9.060076 8.380001 7.335000 7.418875 7.318568 6.841749 8.321604 9.207642 1.802480 1.802419 0.000000 C11H19NO2 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 0 178.12319999999994 AuxInfo=1/0/N:14,10,12,11,6,8,9,7,13,4,5,3,2,1/CRV:9.3,13.1/rA:33OO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s5;s3;s6;s7s8;s9s10;s1s2;s13;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0678436 0.4537826 0.3447066 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= 7503 NPrTT= 37479 LenC2= 7045 LenP2D= 23718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.42D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 177 177 177 177 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -634.619024075757 -634.726263344784 -0.107239269027 -634.781400693894 -0.055137349111 -634.302986865522 0.478413828373 -634.904071063736 -0.601084198214 -634.943655830762 -0.039584767026 -634.945836926816 -0.002181096054 -634.945896501854 -0.000059575038 -634.945907475520 -0.000010973666 -634.946019747662 -0.000112272142 -634.946020067106 -0.000000319444 -634.946019975003 0.000000092103 -634.946020163268 -0.000000188265 -634.946020190422 -0.000000027154 -634.946020190746 -0.000000000324 -634.946020190813 -0.000000000067 -634.946020190789 0.000000000024 -634.946020191 17 6.317623629983e+02 -3.416168736815e+03 1.181340827987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783544. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.70D-15 1.00D-09 XBig12= 1.25D+02 3.56D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.70D-15 1.00D-09 XBig12= 1.39D+01 9.96D-01. 99 vectors produced by pass 2 Test12= 6.70D-15 1.00D-09 XBig12= 3.42D-02 2.14D-02. 99 vectors produced by pass 3 Test12= 6.70D-15 1.00D-09 XBig12= 1.26D-05 4.95D-04. 48 vectors produced by pass 4 Test12= 6.70D-15 1.00D-09 XBig12= 4.70D-10 2.42D-06. 3 vectors produced by pass 5 Test12= 6.70D-15 1.00D-09 XBig12= 2.68D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 447 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.100 2.836 129.176 -1.495 2.781 103.749 209.491 2.876 192.793 -12.113 14.861 203.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1866.500S 2017-11-15T21:58:58.000+01:00 -18.79749 -18.75507 -13.98698 -10.02598 -9.95092 -9.92538 -9.91588 -9.91442 -9.90567 -9.89417 -9.89373 -9.88926 -9.88822 -9.88573 -0.99952 -0.92396 -0.84419 -0.73354 -0.72137 -0.68612 -0.67760 -0.64361 -0.57873 -0.56447 -0.55569 -0.50853 -0.49933 -0.48634 -0.44044 -0.43153 -0.41704 -0.41507 -0.40478 -0.39665 -0.39221 -0.38000 -0.37460 -0.36438 -0.36099 -0.34968 -0.33729 -0.33426 -0.32567 -0.31709 -0.30496 -0.29668 -0.29084 -0.28325 -0.27812 -0.26868 -0.26320 -0.24281 -0.22190 -0.16553 -0.04068 0.05049 0.08452 0.09060 0.09776 0.10220 0.11196 0.11444 0.11711 0.12589 0.13302 0.13418 0.13688 0.13968 0.15824 0.15955 0.16593 0.17040 0.17399 0.17732 0.18052 0.18308 0.18966 0.19635 0.19741 0.20540 0.21181 0.21439 0.21999 0.22317 0.23803 0.24270 0.25002 0.25761 0.26184 0.26709 0.27399 0.28491 0.28828 0.30333 0.30566 0.33385 0.34606 0.34855 0.35822 0.36412 0.36796 0.38174 0.38591 0.39550 0.40539 0.42324 0.43750 0.45629 0.46451 0.47338 0.47693 0.49327 0.50172 0.51057 0.52862 0.53475 0.54204 0.57671 0.58218 0.61405 0.63199 0.64973 0.66797 0.72569 0.74998 0.78073 0.81365 0.83546 0.85073 0.85817 0.87347 0.88811 0.90168 0.93101 0.93603 0.95916 0.97957 0.98902 1.01324 1.02430 1.05409 1.06198 1.08130 1.09417 1.10119 1.11549 1.12487 1.14830 1.16098 1.17095 1.18867 1.19405 1.21360 1.21556 1.23228 1.24920 1.32160 1.41256 1.41792 1.45035 1.54427 1.58868 1.65570 1.77175 22.37870 22.46125 22.55694 22.57134 22.61023 22.61527 22.62017 22.67048 22.67884 22.68880 22.70114 31.57036 41.52972 41.53889 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 33 O O N C C 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 H -0.286421 -0.249698 -0.106350 -0.069749 -0.012155 -0.435050 -0.368267 -0.472466 -0.368949 -0.424351 -0.400145 -0.389443 0.290158 -0.762288 0.198620 0.258432 0.223496 0.200880 0.170893 0.212008 0.246992 0.203808 0.211240 0.170047 0.192777 0.216138 0.198152 0.217066 0.205613 0.192606 0.245086 0.246398 0.244923 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.286421 -0.249698 -0.106350 0.128871 0.246277 -0.010674 0.014634 -0.021665 0.012338 -0.015436 0.015072 0.008776 0.290158 -0.025880 0.00000 5.36156032e-01 -2.02000468e-01 -8.87254260e-01 1.49099743e+02 2.83577075e+00 1.29176251e+02 -1.49522773e+00 2.78073877e+00 1.03749386e+02 -11.9006 -2.7479 -0.0005 -0.0004 0.0002 18.8661 25.4129 43.7854 61.1231 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 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|A|A|A 25.0657 42.9936 61.0513 81.1898 123.9713 134.2252 198.7940 218.3120 260.0992 293.2728 309.8808 331.0225 384.0573 401.1821 420.5850 439.7622 469.9384 499.8942 526.7393 549.6221 568.3463 636.4032 744.1732 815.3578 820.7847 844.6112 857.5920 880.4077 890.2980 910.3697 935.4694 954.4139 985.2729 998.6200 1011.5314 1032.5384 1039.9170 1062.4800 1067.9563 1086.5337 1122.2364 1126.7442 1136.2164 1151.8319 1178.6365 1184.6875 1200.9970 1206.1162 1233.8137 1252.7292 1263.2413 1275.7693 1288.4584 1300.8596 1307.7486 1334.4096 1340.7101 1341.2866 1343.2570 1347.0108 1352.1030 1363.5525 1380.7273 1389.9748 1451.8794 1453.2752 1454.8878 1458.9562 1461.2199 1461.9483 1468.6684 1473.1062 1479.9368 1645.9274 2808.4013 2815.8101 2832.9035 2969.2083 2981.3062 2985.9958 2986.7407 2995.2990 3007.0323 3018.0356 3025.6463 3029.1477 3036.1343 3050.3748 3055.6663 3060.0950 3067.9604 3095.4499 3142.3610 1.1173 7.8894 2.9222 2.7581 2.5865 3.0516 2.9568 4.9251 2.2876 3.3755 1.8632 1.8553 3.2740 3.2235 3.4327 3.4497 3.3196 3.0396 2.0292 1.8618 3.1773 3.9479 3.0698 1.7239 2.7069 1.5986 3.0537 1.4114 2.9496 2.3166 2.2624 2.1875 2.1929 2.1762 1.7389 1.9854 1.6654 1.6325 1.8805 1.9417 2.6027 2.0434 1.9180 1.8613 1.7083 1.8436 1.6606 2.4722 1.4909 1.3512 1.2592 1.2915 1.3788 1.2430 1.3044 1.3440 1.4353 1.3662 1.4064 1.4569 1.4605 1.8645 1.2544 1.4638 1.0771 1.0759 1.0477 1.0883 1.0866 1.0868 1.0959 1.0953 1.0917 9.2794 1.0791 1.0712 1.0709 1.0630 1.0630 1.0617 1.0629 1.0620 1.0366 1.0874 1.0864 1.0844 1.0968 1.1023 1.1004 1.1003 1.1023 1.0974 1.1010 0.0004 0.0086 0.0064 0.0107 0.0234 0.0324 0.0688 0.1383 0.0912 0.1711 0.1054 0.1198 0.2845 0.3057 0.3578 0.3931 0.4319 0.4475 0.3317 0.3314 0.6047 0.9421 1.0016 0.6752 1.0745 0.6719 1.3232 0.6446 1.3775 1.1312 1.1665 1.1740 1.2543 1.2787 1.0483 1.2471 1.0611 1.0858 1.2637 1.3506 1.9313 1.5285 1.4589 1.4549 1.3982 1.5245 1.4112 2.1189 1.3372 1.2493 1.1839 1.2385 1.3486 1.2394 1.3143 1.4100 1.5201 1.4482 1.4952 1.5575 1.5731 2.0425 1.4090 1.6662 1.3377 1.3388 1.3067 1.3649 1.3669 1.3686 1.3928 1.4004 1.4087 14.8113 5.0144 5.0041 5.0635 5.5215 5.5669 5.5775 5.5865 5.6139 5.5225 5.8358 5.8600 5.8625 5.9568 6.0428 6.0536 6.0703 6.1132 6.1954 6.4053 1.5582 1.0440 0.3443 1.2419 1.4762 2.5576 3.7117 3.2772 1.4694 2.7283 2.6437 1.6360 0.4754 2.0309 3.3089 1.0268 3.7591 5.9049 1.1238 1.5243 3.6095 4.8830 9.2211 0.3802 7.2550 3.5991 10.8406 5.9449 6.5203 0.3704 14.5743 41.7624 3.0572 132.7565 1.3541 22.4238 6.4653 6.7113 11.6693 11.9894 15.2843 27.9338 2.6987 3.4283 2.6352 45.5541 92.6709 268.3154 3.8440 1.5962 7.0885 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