Gaussian 09 GINC-KIMIK2029 CBGUSER 000244972 EM64L-G09RevD.01 23-Jan-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 306.1728999999998 0 1 AuxInfo=1/0/N:20,17,13,12,19,15,23,16,18,14,22,21,11,6,10,9,8,7,5,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2,21.1,23.1/rA:40OO1OO1NNN2N2N2N2NCCC3CC3CC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;;;;s5;s12;s5s9;s6;s8s14;s13;s6s10s16;s15;s17;s9s10s11;s1s2s15;s3s4s19;s12;s12;s13;s13;s15;s17;s17;s6;s19;s19;s20;s20;s20;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14242.inp" -scrdir="/scratch/" chk=000244972.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244972 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 16 16 16 16 14 14 14 14 14 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 2 2 0 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 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 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 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 17 17 17 19 19 19 20 20 20 22 39 22 23 40 23 7 12 14 15 18 31 8 16 14 21 18 21 21 37 38 13 24 25 17 26 27 16 19 22 28 18 20 29 30 23 32 33 34 35 36 1.3737 0.9968 1.2024 1.3744 0.9968 1.2047 1.3958 1.4789 1.3982 1.471 1.3846 1.0243 1.2814 1.4095 1.3639 1.3868 1.3664 1.4015 1.3785 1.0086 1.0089 1.5356 1.1156 1.1163 1.5338 1.1086 1.11 1.4492 1.5356 1.5373 1.1396 1.4246 1.5265 1.1083 1.1083 1.5033 1.1189 1.1151 1.0961 1.0965 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 22 23 7 7 12 15 15 18 5 7 14 18 21 21 37 5 5 5 13 13 24 12 12 12 17 17 26 5 5 9 6 6 6 19 19 22 8 8 14 13 13 13 20 20 29 6 6 10 15 15 15 23 23 32 17 17 17 34 34 35 9 9 10 1 1 2 3 3 4 1 3 5 5 5 6 6 6 7 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 39 40 12 14 14 18 31 31 8 16 21 21 37 38 38 13 24 25 24 25 25 17 26 27 26 27 27 9 16 16 19 22 28 22 28 28 14 18 18 20 29 30 29 30 30 10 16 16 23 32 33 32 33 33 34 35 36 35 36 36 10 11 11 2 15 15 4 19 19 112.8687 112.9507 123.2562 108.4744 128.078 121.6709 118.1402 118.3167 111.2328 108.8206 112.7271 118.3555 119.8122 119.6569 118.2704 110.7863 108.4069 108.0149 110.9705 110.7089 107.8392 110.7459 110.1465 109.9108 110.1488 110.0924 105.678 131.1174 103.8644 125.0066 110.394 110.0123 109.8104 108.7476 109.7721 108.0621 107.5934 135.0885 117.3148 111.3464 110.0496 110.0012 109.6175 109.6176 106.0699 119.7662 120.7429 119.4522 110.8548 109.5574 111.9929 108.5141 110.4093 105.3101 111.1721 111.6825 111.698 107.3795 107.3624 107.3066 127.1277 117.0736 115.772 121.0204 108.5527 130.4229 120.828 109.0241 130.1319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 40 40 12 14 7 7 7 14 14 14 7 7 12 12 18 18 18 31 31 31 15 15 31 31 5 7 7 21 21 14 14 21 21 18 18 37 37 38 38 5 5 5 24 24 24 25 25 25 12 12 12 26 26 26 27 27 27 5 5 9 9 6 6 6 22 22 22 28 28 28 6 6 19 19 28 28 8 8 14 14 13 13 13 29 29 29 30 30 30 15 15 32 32 33 33 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 22 22 23 23 7 7 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 18 18 18 18 8 16 16 14 14 21 21 18 18 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 2 15 4 19 8 8 13 24 25 13 24 25 9 16 9 16 19 22 28 19 22 28 10 16 10 16 16 14 18 5 16 10 11 6 16 9 11 9 10 9 10 17 26 27 17 26 27 17 26 27 20 29 30 20 29 30 20 29 30 8 18 8 18 23 32 33 23 32 33 23 32 33 1 2 1 2 1 2 6 10 6 10 34 35 36 34 35 36 34 35 36 3 4 3 4 3 4 2.5757 -178.0804 1.3297 -179.9817 176.5918 1.2566 -97.5499 24.4399 141.0384 76.8267 -161.1835 -44.5851 -179.8803 -1.1043 5.0759 -176.1481 149.3659 -90.612 28.1993 -46.4772 73.5449 -167.6437 -4.8606 177.4156 -168.9907 13.2856 -0.8148 0.0881 179.3889 179.4601 0.911 -1.0295 177.0016 -176.7354 1.0179 0.0883 -177.9649 171.8936 -9.8496 9.2598 -172.4833 179.2085 57.1144 -58.9272 58.7316 -63.3625 -179.4041 -60.9799 176.9259 60.8843 179.9607 -58.2799 58.2344 -57.9465 63.8129 -179.6728 58.2031 179.9624 -63.5233 0.644 -178.8005 179.5182 0.0737 -70.0132 170.2552 53.7886 169.2065 49.4749 -66.9918 51.1761 -68.5555 174.9779 166.6211 -14.1175 -72.3638 106.8975 46.7428 -133.9958 -2.609 179.6602 176.6409 -1.0899 -179.9078 -59.9934 60.1891 58.0823 177.9967 -61.8208 -57.9589 61.9555 -177.862 132.3724 -49.1005 -107.2736 71.2535 7.6686 -173.8044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 240 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 11995 LenP2D= 37167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.23D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00178 0.00295 0.00318 0.00326 0.00415 0.00550 0.00656 0.01124 0.01174 0.01510 0.01643 0.01708 0.01827 0.01878 0.01897 0.01961 0.01976 0.02023 0.02057 0.02911 0.03550 0.03603 0.03788 0.03922 0.04119 0.04222 0.04422 0.04535 0.04826 0.04844 0.05294 0.05328 0.05368 0.05507 0.05556 0.05580 0.06330 0.08123 0.08307 0.09075 0.09499 0.12049 0.12180 0.12821 0.12860 0.15129 0.15753 0.15914 0.15988 0.16000 0.16002 0.16005 0.16057 0.16841 0.17916 0.21629 0.21922 0.21961 0.22134 0.22248 0.22462 0.24217 0.24759 0.24989 0.24996 0.24998 0.25004 0.25048 0.25075 0.25531 0.26655 0.28010 0.28800 0.28968 0.29292 0.29979 0.30808 0.31716 0.31898 0.31965 0.32055 0.32345 0.32634 0.32637 0.32774 0.32781 0.32843 0.34073 0.34109 0.34552 0.34762 0.35097 0.37106 0.40318 0.41606 0.43342 0.43678 0.44622 0.46181 0.46391 0.46927 0.47467 0.48256 0.48346 0.48925 0.49357 0.49625 0.50358 0.51905 0.52754 0.58988 0.95869 1.02018 RFO step: Lambda=-1.05972845D-07. 1 2 3 0.00183825 0.00000130 0.00000000 0.00000078 0.00000053 0.00000053 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 R35 R36 R37 R38 R39 R40 R41 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 A68 A69 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 2.65181 1.88069 2.35179 2.64453 1.88251 2.35848 2.71495 2.77165 2.60417 2.75194 2.59922 1.93208 2.54431 2.63827 2.57533 2.59805 2.56738 2.62030 2.59759 1.91947 1.92000 2.92056 2.08591 2.08951 2.92022 2.09242 2.09198 2.68857 2.92312 2.91024 2.09072 2.70201 2.91747 2.09598 2.09610 2.87166 2.08971 2.08603 2.08864 2.09011 2.09003 1.91227 1.91050 2.10437 1.92084 2.25726 2.13840 2.09000 2.03728 1.87469 1.88668 1.94809 2.06667 2.07969 2.07858 2.12453 1.96875 1.86157 1.88304 1.93123 1.92118 1.89549 1.94846 1.90265 1.90426 1.91875 1.91579 1.87226 2.26058 1.81887 2.20366 1.94430 1.94168 1.87092 1.93405 1.90345 1.86627 1.92369 2.32142 2.03808 1.96187 1.91024 1.90841 1.91120 1.91109 1.85813 2.09444 2.11000 2.07869 1.94014 1.90095 1.95518 1.88057 1.91220 1.87200 1.94411 1.93671 1.93711 1.88231 1.88211 1.87888 2.23100 2.03924 2.01291 2.14334 1.92139 2.21841 2.14058 1.93497 2.20726 0.02364 -3.10949 -0.00798 3.10602 3.11051 0.00586 -1.72598 0.39771 2.43137 1.37074 -2.78876 -0.75509 -3.13496 -0.00617 0.04776 -3.10663 2.54938 -1.56635 0.46830 -0.79878 1.36867 -2.87986 -0.06245 3.09031 -3.00332 0.14944 -0.00284 -0.00098 3.14127 3.12860 0.00240 0.01355 -3.13582 -3.11639 0.01422 -0.02250 3.12677 3.12441 -0.02398 0.01200 -3.13639 -3.13801 1.02202 -1.01748 1.06137 -1.06178 -3.10128 -1.03386 3.12617 1.08667 -3.13532 -1.00760 1.02157 -1.02150 1.10622 3.13539 1.03402 -3.12144 -1.09227 0.00446 -3.13766 3.13381 -0.00831 -1.23482 2.97896 0.91102 2.87662 0.80721 -1.26073 0.82679 -1.24262 2.97263 3.08084 -0.05184 -1.02911 2.12140 1.04334 -2.08934 -0.01244 3.14023 3.12984 -0.00068 -3.13538 -1.03799 1.05041 1.02063 3.11801 -1.07677 -1.01060 1.08678 -3.10801 2.60948 -0.56100 -1.59206 1.52064 0.43913 -2.73135 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00001 -0.00004 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00004 0.00000 -0.00001 0.00002 -0.00004 -0.00002 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00004 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 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-0.00013 0.00002 0.00000 0.00005 -0.00012 0.00009 0.00002 -0.00003 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00006 -0.00003 0.00018 0.00001 -0.00019 0.00014 -0.00009 -0.00005 -0.00017 -0.00014 0.00016 0.00026 0.00003 -0.00004 0.00054 0.00054 0.00052 0.00063 0.00063 0.00060 0.00000 0.00000 -0.00007 -0.00008 -0.00248 -0.00256 -0.00239 -0.00268 -0.00276 -0.00258 0.00023 0.00025 0.00043 0.00045 0.00007 -0.00007 -0.00016 0.00002 0.00003 -0.00012 0.00025 0.00012 0.00010 0.00006 -0.00031 -0.00004 0.00029 -0.00032 0.00000 -0.00022 -0.00023 -0.00019 -0.00019 -0.00020 -0.00017 -0.00023 -0.00023 -0.00020 0.00005 0.00005 0.00003 0.00006 0.00006 0.00004 0.00002 0.00003 0.00000 0.00004 0.00012 0.00004 0.00012 0.00030 0.00016 0.00024 0.00032 0.00018 0.00026 0.00013 -0.00001 0.00007 -0.00021 -0.00018 -0.00021 -0.00018 -0.00016 -0.00013 -0.00010 -0.00008 -0.00020 -0.00018 -0.00006 -0.00008 -0.00005 -0.00005 -0.00007 -0.00004 -0.00005 -0.00007 -0.00004 -0.00065 -0.00054 -0.00053 -0.00043 -0.00051 -0.00040 -0.00015 -0.00003 -0.00001 -0.00003 -0.00004 -0.00008 -0.00007 0.00002 -0.00002 0.00001 0.00006 0.00001 0.00001 -0.00010 -0.00001 -0.00005 -0.00005 0.00005 -0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00016 -0.00003 -0.00006 0.00004 -0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00019 0.00012 -0.00008 0.00004 0.00004 0.00010 -0.00006 -0.00007 -0.00003 0.00002 0.00004 -0.00002 0.00004 0.00003 -0.00007 0.00004 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00005 0.00008 -0.00005 -0.00003 0.00004 0.00000 -0.00011 -0.00007 -0.00005 0.00020 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00010 -0.00013 0.00003 0.00000 0.00000 -0.00008 0.00008 0.00004 -0.00005 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00012 0.00001 -0.00013 0.00010 -0.00007 -0.00003 -0.00006 -0.00006 0.00012 0.00010 -0.00013 -0.00036 0.00038 0.00039 0.00037 0.00065 0.00066 0.00064 0.00006 0.00047 -0.00019 0.00023 -0.00224 -0.00230 -0.00213 -0.00239 -0.00246 -0.00228 0.00017 0.00029 0.00032 0.00044 0.00008 0.00022 -0.00009 0.00054 0.00005 -0.00036 0.00092 0.00007 -0.00005 0.00038 -0.00089 -0.00038 0.00074 -0.00076 0.00036 -0.00016 -0.00017 -0.00013 -0.00015 -0.00017 -0.00013 -0.00017 -0.00019 -0.00014 0.00006 0.00006 0.00003 0.00007 0.00007 0.00005 0.00003 0.00003 0.00001 -0.00043 -0.00017 -0.00004 0.00022 0.00019 0.00009 0.00019 0.00022 0.00011 0.00022 0.00005 -0.00006 0.00005 0.00001 0.00002 0.00001 0.00002 0.00003 0.00004 -0.00001 0.00011 -0.00033 -0.00021 -0.00006 -0.00007 -0.00005 -0.00005 -0.00006 -0.00004 -0.00004 -0.00006 -0.00003 -0.00021 -0.00024 -0.00015 -0.00018 -0.00014 -0.00017 2.65166 1.88065 2.35178 2.64450 1.88248 2.35840 2.71488 2.77167 2.60415 2.75195 2.59928 1.93208 2.54431 2.63816 2.57532 2.59801 2.56733 2.62035 2.59758 1.91949 1.92002 2.92053 2.08590 2.08950 2.92021 2.09243 2.09200 2.68861 2.92328 2.91021 2.09066 2.70205 2.91745 2.09599 2.09610 2.87163 2.08973 2.08601 2.08866 2.09013 2.09004 1.91246 1.91062 2.10430 1.92088 2.25730 2.13850 2.08994 2.03721 1.87466 1.88670 1.94813 2.06665 2.07974 2.07862 2.12446 1.96879 1.86154 1.88300 1.93124 1.92119 1.89550 1.94847 1.90265 1.90427 1.91875 1.91580 1.87222 2.26067 1.81882 2.20362 1.94434 1.94168 1.87081 1.93398 1.90340 1.86647 1.92370 2.32142 2.03807 1.96189 1.91023 1.90841 1.91119 1.91110 1.85812 2.09455 2.10987 2.07872 1.94014 1.90096 1.95510 1.88065 1.91225 1.87195 1.94411 1.93674 1.93711 1.88228 1.88210 1.87888 2.23100 2.03928 2.01288 2.14347 1.92140 2.21828 2.14068 1.93490 2.20723 0.02357 -3.10955 -0.00786 3.10611 3.11037 0.00550 -1.72560 0.39810 2.43174 1.37139 -2.78810 -0.75445 -3.13490 -0.00570 0.04757 -3.10641 2.54714 -1.56865 0.46617 -0.80117 1.36621 -2.88214 -0.06228 3.09060 -3.00300 0.14988 -0.00277 -0.00075 3.14118 3.12915 0.00245 0.01319 -3.13490 -3.11632 0.01418 -0.02212 3.12588 3.12403 -0.02324 0.01123 -3.13603 -3.13817 1.02185 -1.01761 1.06122 -1.06195 -3.10141 -1.03403 3.12598 1.08652 -3.13526 -1.00754 1.02160 -1.02143 1.10629 3.13544 1.03405 -3.12141 -1.09226 0.00403 -3.13784 3.13378 -0.00809 -1.23462 2.97905 0.91121 2.87684 0.80732 -1.26052 0.82684 -1.24268 2.97267 3.08085 -0.05182 -1.02910 2.12142 1.04337 -2.08930 -0.01244 3.14035 3.12951 -0.00089 -3.13543 -1.03806 1.05036 1.02058 3.11795 -1.07681 -1.01065 1.08672 -3.10804 2.60928 -0.56124 -1.59221 1.52046 0.43900 -2.73152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000013 0.006606 0.001838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.737179e-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 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 16 17 17 17 19 19 19 20 20 20 22 39 22 23 40 23 7 12 14 15 18 31 8 16 14 21 18 21 21 37 38 13 24 25 17 26 27 16 19 22 28 18 20 29 30 23 32 33 34 35 36 1.4033 0.9952 1.2445 1.3994 0.9962 1.2481 1.4367 1.4667 1.3781 1.4563 1.3754 1.0224 1.3464 1.3961 1.3628 1.3748 1.3586 1.3866 1.3746 1.0157 1.016 1.5455 1.1038 1.1057 1.5453 1.1073 1.107 1.4227 1.5469 1.54 1.1064 1.4298 1.5439 1.1091 1.1092 1.5196 1.1058 1.1039 1.1053 1.106 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 22 23 7 7 12 15 15 18 5 7 14 18 21 21 37 5 5 5 13 13 24 12 12 12 17 17 26 5 5 9 6 6 6 19 19 22 8 8 14 13 13 13 20 20 29 6 6 10 15 15 15 23 23 32 17 17 17 34 34 35 9 9 10 1 1 2 3 3 4 1 3 5 5 5 6 6 6 7 8 9 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 39 40 12 14 14 18 31 31 8 16 21 21 37 38 38 13 24 25 24 25 25 17 26 27 26 27 27 9 16 16 19 22 28 22 28 28 14 18 18 20 29 30 29 30 30 10 16 16 23 32 33 32 33 33 34 35 36 35 36 36 10 11 11 2 15 15 4 19 19 109.5652 109.4637 120.5717 110.0559 129.3316 122.5212 119.7483 116.7276 107.4116 108.0986 111.6174 118.4116 119.1576 119.0941 121.7264 112.8011 106.6602 107.8902 110.6515 110.0755 108.6037 111.6387 109.0136 109.1062 109.9362 109.7666 107.2727 129.5218 104.2136 126.2602 111.4002 111.2502 107.1958 110.8131 109.0595 106.9293 110.2191 133.0075 116.7734 112.4071 109.4489 109.344 109.5034 109.4974 106.4629 120.0028 120.8943 119.0999 111.1616 108.9167 112.0233 107.7486 109.5611 107.2579 111.3892 110.9656 110.9879 107.8481 107.8371 107.6517 127.8272 116.8401 115.3314 122.8046 110.0877 127.1057 122.6459 110.8659 126.4669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 39 39 40 40 12 14 7 7 7 14 14 14 7 7 12 12 18 18 18 31 31 31 15 15 31 31 5 7 7 21 21 14 14 21 21 18 18 37 37 38 38 5 5 5 24 24 24 25 25 25 12 12 12 26 26 26 27 27 27 5 5 9 9 6 6 6 22 22 22 28 28 28 6 6 19 19 28 28 8 8 14 14 13 13 13 29 29 29 30 30 30 15 15 32 32 33 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 22 22 23 23 7 7 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 18 18 18 18 8 16 16 14 14 21 21 18 18 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 16 16 16 16 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 2 15 4 19 8 8 13 24 25 13 24 25 9 16 9 16 19 22 28 19 22 28 10 16 10 16 16 14 18 5 16 10 11 6 16 9 11 9 10 9 10 17 26 27 17 26 27 17 26 27 20 29 30 20 29 30 20 29 30 8 18 8 18 23 32 33 23 32 33 23 32 33 1 2 1 2 1 2 6 10 6 10 34 35 36 34 35 36 34 35 36 3 4 3 4 3 1.3544 -178.1607 -0.4573 177.9617 178.219 0.3358 -98.8912 22.7869 139.3074 78.5377 -159.7842 -43.2637 -179.6201 -0.3534 2.7364 -177.997 146.069 -89.7453 26.8319 -45.7668 78.4189 -165.0039 -3.5784 177.0619 -172.0777 8.5625 -0.163 -0.0559 179.9814 179.2557 0.1374 0.7764 -179.6691 -178.5562 0.815 -1.289 179.1507 179.0155 -1.3737 0.6873 -179.7019 -179.7949 58.5573 -58.2975 60.8121 -60.8356 -177.6905 -59.2359 179.1164 62.2615 -179.6406 -57.7312 58.5316 -58.5277 63.3817 179.6445 59.2452 -178.8454 -62.5826 0.2558 -179.7748 179.5542 -0.4764 -70.7498 170.6817 52.1974 164.8181 46.2496 -72.2347 47.3718 -71.1967 170.319 176.5189 -2.9701 -58.9638 121.5473 59.7788 -119.7101 -0.7125 179.922 179.3267 -0.0388 -179.6438 -59.4726 60.1838 58.4778 178.649 -61.6946 -57.9033 62.2679 -178.0757 149.5125 -32.143 -91.2185 87.1261 25.1606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 306.1728999999998 AuxInfo=1/0/N:20,17,13,12,19,15,23,16,18,14,22,21,11,6,10,9,8,7,5,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2,21.1,23.1/rA:40OO1OO1NNN2N2N2N2NCCC3CC3CC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;;;;s5;s12;s5s9;s6;s8s14;s13;s6s10s16;s15;s17;s9s10s11;s1s2s15;s3s4s19;s12;s12;s13;s13;s15;s17;s17;s6;s19;s19;s20;s20;s20;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.244010 0.000000 5.288726 5.536056 0.000000 4.645506 5.482649 2.244330 0.000000 7.865736 6.561310 7.463473 7.224917 0.000000 3.639847 2.872101 3.725194 3.570974 4.680513 0.000000 7.741289 6.243939 6.866331 7.047282 1.395789 4.346931 0.000000 6.590172 5.129279 5.726807 5.988477 2.210351 3.137087 1.281386 0.000000 6.686523 5.951344 7.326590 6.370893 2.514655 4.272584 3.608681 3.621906 0.000000 4.284119 3.977191 5.500414 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0.88406 0.07312 0.22772 0.21202 1.15993 0.83002 0.90804 0.77492 0.93905 0.97294 0.96229 0.05724 0.19971 0.27054 1.15966 0.83045 0.87528 0.73647 1.04551 0.92997 0.97333 0.19648 0.06671 0.26200 1.15964 0.83047 0.87187 0.74628 1.03978 0.98445 0.93149 0.20749 0.17144 0.20451 1.15907 0.83134 0.82500 0.72334 1.01802 1.03091 1.10869 0.18307 0.29000 0.40443 1.17433 0.81421 0.73569 0.65469 0.73681 0.95502 0.93697 0.05112 0.16295 0.15120 1.17429 0.81424 0.72720 0.60535 0.86956 0.90032 0.89644 0.05437 0.15360 0.15488 1.17429 0.81410 0.76766 0.26476 0.87729 0.85625 0.85076 0.07631 0.00694 0.15209 1.17431 0.81411 0.72905 0.61540 0.80672 0.86550 0.93467 -0.00853 0.05504 0.14548 1.17417 0.81395 0.74737 0.45225 0.91438 0.85754 0.87899 0.03718 0.13931 0.22357 1.17427 0.81430 0.72408 0.60425 0.86056 0.90246 0.90125 0.07143 0.14349 0.14723 1.17439 0.81409 0.77948 0.20678 0.88264 0.86268 0.81007 0.00300 0.04237 0.09666 1.17421 0.81413 0.72372 0.67629 0.89744 0.91534 0.88733 0.15091 0.15714 0.13922 1.17422 0.81435 0.72611 0.67689 0.91262 0.90236 0.90509 0.20561 0.19056 0.19632 1.17449 0.81432 0.78368 0.24769 0.86215 0.83517 0.80808 0.28516 0.05491 0.14290 1.17460 0.81381 0.81096 0.21116 0.76069 0.81011 0.88941 0.12804 0.13474 0.11776 1.17460 0.81393 0.81196 0.19474 0.72872 0.81251 0.92283 0.15656 0.07677 0.10075 0.50534 0.26078 0.50598 0.26985 0.51117 0.27216 0.51075 0.26190 0.48514 0.19885 0.51412 0.28714 0.51403 0.28765 0.48640 0.17743 0.49736 0.22956 0.50252 0.24177 0.51507 0.26424 0.51430 0.26854 0.51429 0.26785 0.49349 0.17840 0.49366 0.17940 0.46897 0.14654 0.47003 0.14839 -0.8368 -2.5272 1.6293 3.1211 -105.8425 -124.9746 -138.2207 -1.6559 10.5638 2.9474 17.1701 -1.9620 -15.2081 -1.6559 10.5638 2.9474 -42.6111 -58.7157 43.7112 -73.0441 13.2541 -28.3723 -5.7032 -23.3368 51.3994 -31.4005 -9857.8912 -1512.7108 -1248.0197 3.8750 228.5737 -118.1621 47.9245 88.2043 -88.9800 -1832.8009 -1959.9719 -341.4792 195.7471 50.8649 -47.5749 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 0 0 0 0 0 0 0 306.1728999999998 AuxInfo=1/0/N:20,17,13,12,19,15,23,16,18,14,22,21,11,6,10,9,8,7,5,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2,21.1,23.1/rA:40OO1OO1NNN2N2N2N2NCCC3CC3CC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;;;;s5;s12;s5s9;s6;s8s14;s13;s6s10s16;s15;s17;s9s10s11;s1s2s15;s3s4s19;s12;s12;s13;s13;s15;s17;s17;s6;s19;s19;s20;s20;s20;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326006 0.000000 5.238623 5.863407 0.000000 4.628683 5.424176 2.323872 0.000000 7.947343 6.380790 7.834823 6.945354 0.000000 3.694781 2.842776 4.039607 3.403689 4.649409 0.000000 7.854259 6.175748 7.301287 6.842684 1.436690 4.370300 0.000000 6.624917 5.034659 6.095251 5.730003 2.243766 3.092487 1.346390 0.000000 6.833648 5.730126 7.601951 6.074794 2.479231 4.253680 3.641505 3.626854 0.000000 4.454120 3.815387 5.701906 4.103394 4.082294 2.367801 4.568856 3.759568 2.480135 0.000000 6.068886 5.662469 7.683901 5.708416 4.797545 4.700494 5.819540 5.459230 2.342257 2.333051 0.000000 9.298296 7.699591 9.221257 8.253671 1.466695 6.096988 2.521660 3.629515 3.176442 5.275711 5.471599 0.000000 9.642109 7.866132 10.277677 9.273988 2.509312 6.787599 3.453158 4.478999 3.707679 5.839323 5.810464 1.545495 0.000000 6.802142 5.434077 7.089162 5.934565 1.378068 3.703544 2.306746 2.312198 1.362808 2.732724 3.529153 2.571454 3.346714 0.000000 2.413580 2.496600 3.698672 2.930500 5.992538 1.456264 5.815098 4.547390 5.177654 2.839166 4.978926 7.409209 8.031806 4.911469 0.000000 5.834445 4.440835 5.896451 5.036768 2.210440 2.440468 2.220307 1.396111 2.484947 2.404104 4.087676 3.657350 4.440008 1.422731 3.793295 0.000000 11.137298 9.382076 11.695294 10.639538 3.870152 8.299460 4.781655 5.920571 4.931379 7.230809 6.890038 2.556936 1.545316 4.752193 9.536174 5.922551 0.000000 4.515955 3.475945 5.084116 3.989314 3.551017 1.375446 3.631736 2.591675 2.878364 1.358599 3.579230 4.939643 5.618644 2.429267 2.483193 1.429840 7.100065 0.000000 2.911332 3.556075 2.404691 2.474136 7.049824 2.481397 6.668211 5.348835 6.476288 4.214048 6.320602 8.496292 9.260041 6.091434 1.546851 4.863146 10.761696 3.716089 0.000000 11.727911 9.875993 12.815920 11.745075 5.075717 9.198181 5.922049 6.974050 5.889634 8.084504 7.621641 3.938502 2.567164 5.819424 10.365422 6.938565 1.543859 8.023088 11.674094 0.000000 5.706833 4.943769 6.897965 5.174770 3.608704 3.624059 4.503871 4.085332 1.374831 1.386601 1.374586 4.511945 4.996853 2.264492 4.225706 2.713947 6.254192 2.358203 5.579292 7.106089 0.000000 1.403277 1.244512 4.928620 4.357537 6.651122 2.473478 6.490638 5.263880 5.779358 3.516643 5.431974 8.023288 8.379292 5.580568 1.540031 4.539952 9.896762 3.312751 2.541128 10.522281 4.806089 0.000000 4.191164 4.904911 1.399427 1.248053 7.116377 3.078917 6.786729 5.557455 6.540268 4.466480 6.394943 8.509946 9.478769 6.193398 2.529651 5.072999 10.911884 4.045148 1.519617 11.973934 5.696767 3.873209 0.000000 10.007339 8.365579 9.486965 8.726368 2.073139 6.630709 2.560466 3.850952 4.165835 6.104732 6.480392 1.103818 2.193236 3.380445 8.012365 4.224197 2.820681 5.597801 8.971267 4.253823 5.461932 8.693057 8.920334 0.000000 9.565951 8.169368 9.384600 8.207537 2.090502 6.427579 3.323855 4.280076 2.994977 5.295758 5.118598 1.105721 2.187317 2.791269 7.655439 4.052645 2.800034 5.183453 8.746485 4.240265 4.346090 8.367089 8.621178 1.794372 0.000000 9.545107 7.596329 10.279924 9.482468 2.751562 6.723760 3.269923 4.279188 4.281863 6.102235 6.397000 2.174769 1.107261 3.670868 8.001597 4.478590 2.186524 5.695678 9.197006 2.806470 5.463638 8.234960 9.543204 2.525543 3.094089 0.000000 9.059085 7.355543 10.164401 8.989341 2.750929 6.500834 3.878707 4.647461 3.145382 5.275949 5.006156 2.175798 1.107030 3.120953 7.621987 4.296433 2.184172 5.268315 8.955211 2.809418 4.336603 7.866910 9.243648 3.097920 2.528576 1.783103 0.000000 2.635909 3.158224 4.029776 2.589112 6.089963 2.073012 6.151823 4.987387 4.861634 2.404907 4.249563 7.432939 8.078059 4.871219 1.106363 3.991357 9.528276 2.576637 2.175888 10.377257 3.728081 2.141965 2.670212 8.121432 7.524936 8.192054 7.581351 0.000000 11.765633 9.967526 11.933783 11.032672 4.150270 8.726775 4.823353 6.084470 5.627070 7.874785 7.722458 2.779597 2.181651 5.248241 10.040057 6.310591 1.109146 7.596001 11.170220 2.181077 6.982228 10.477315 11.261336 2.588103 3.119724 2.540833 3.097974 10.099119 0.000000 11.371311 9.780109 11.834773 10.613449 4.150826 8.554348 5.254257 6.347265 4.821235 7.253188 6.618523 2.784390 2.180338 4.880238 9.738259 6.181803 1.109206 7.280026 10.970427 2.181045 6.141818 10.186814 11.008911 3.153428 2.569499 3.098862 2.531295 9.609504 1.777032 0.000000 4.218918 3.087222 4.022037 3.949073 4.681536 1.022410 4.092273 2.747945 4.807670 3.266464 5.582486 6.146166 6.850919 3.997421 2.154897 2.593343 8.370812 2.049905 2.732996 9.275899 4.405672 2.948855 3.378105 6.538431 6.614336 6.650969 6.701525 2.994093 8.693242 8.729464 0.000000 2.465167 3.788996 2.902509 2.960213 8.033931 3.416078 7.709418 6.389667 7.268863 4.880944 6.819853 9.470372 10.168188 7.006861 2.173638 5.831560 11.673548 4.590560 1.105829 12.527341 6.248149 2.664378 2.134626 9.994978 9.696166 10.108272 9.790324 2.572994 12.133238 11.867796 3.731898 0.000000 3.451649 3.653760 2.455722 3.305488 7.152457 2.719462 6.558095 5.217403 6.940265 4.846514 7.082638 8.617850 9.371473 6.356828 2.211764 5.012287 10.888665 4.078751 1.103880 11.790658 6.197368 2.917284 2.156633 8.992009 8.986485 9.191286 9.161798 3.105234 11.219352 11.192892 2.545359 1.779244 0.000000 12.803328 10.974769 13.802868 12.703598 6.007286 10.248395 6.856983 7.967485 6.808036 9.081062 8.484246 4.753597 3.531562 6.790873 11.421500 7.952616 2.202212 9.052786 12.722583 1.105262 8.044242 11.606812 12.972663 4.944963 4.924389 3.824264 3.822477 11.403168 2.529184 2.525493 10.330040 13.584228 12.849041 0.000000 11.294492 9.512817 12.773446 11.570092 5.242305 9.033869 6.220665 7.126418 5.597482 7.732492 7.068960 4.264414 2.828934 5.737880 10.096109 6.892764 2.197450 7.827329 11.479819 1.106039 6.702595 10.160452 11.836623 4.817601 4.464899 3.162454 2.619020 10.040887 3.107169 2.547590 9.210452 12.268088 11.669922 1.787257 0.000000 11.701420 9.714942 12.871943 11.963578 5.246994 9.205326 5.865022 6.898633 6.313371 8.327640 8.121823 4.264655 2.834849 6.061226 10.396334 7.015574 2.197701 8.130304 11.679055 1.105996 7.489641 10.461232 12.079323 4.468539 4.806263 2.622283 3.178363 10.519672 2.544214 3.107225 9.183302 12.533725 11.702842 1.787097 1.785614 0.000000 5.522724 5.479337 7.459963 5.391590 5.658413 4.743802 6.564704 6.041006 3.266304 2.489942 1.015739 6.432659 6.775596 4.331337 4.716679 4.645223 7.886066 3.844460 6.008233 8.576488 2.069234 5.100376 6.110780 7.423546 6.106665 7.306104 5.955344 3.852628 8.722533 7.628549 5.707762 6.361107 6.868831 9.448963 7.985134 9.046388 0.000000 7.052810 6.568738 8.599777 6.600296 4.962215 5.617696 6.150545 5.997344 2.512356 3.262690 1.016022 5.367355 5.606339 3.852495 5.979316 4.688801 6.500517 4.413934 7.316987 7.186532 2.068811 6.412267 7.337275 6.405403 4.873522 6.320952 4.761204 5.260995 7.381589 6.102802 6.452763 7.831694 8.062804 7.966964 6.587211 7.796689 1.774661 0.000000 0.995216 2.413344 6.157366 5.623510 8.471298 4.434182 8.388320 7.196631 7.357189 5.089964 6.559498 9.784078 9.987599 7.350851 3.288615 6.432600 11.471039 5.181197 3.827112 11.942724 6.257635 1.973575 5.163693 10.519582 10.098585 9.833408 9.359358 3.540197 12.135181 11.749824 4.887228 3.343683 4.224026 13.022806 11.461034 11.866099 6.008734 7.502983 0.000000 6.057128 6.730438 0.996183 2.407225 8.106791 4.692261 7.625379 6.509577 7.864466 6.113101 7.936243 9.430976 10.586430 7.395098 4.441517 6.305156 11.946256 5.571531 3.275516 13.141236 7.202354 5.768841 1.969726 9.656624 9.505467 10.664611 10.508321 4.600342 12.150726 12.015250 4.728311 3.737733 3.433339 14.091101 13.127281 13.257752 7.727793 8.801638 7.003943 0.000000 0.4595486 0.1103196 0.1052582 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= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 76779 LenC2= 11960 LenP2D= 37098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.17D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1149.73689261715 -1149.64444772703 0.092444890113 -1150.06346513891 -0.419017411874 -1150.01452793589 0.048937203012 -1150.18004118504 -0.165513249150 -1150.21350898091 -0.033467795863 -1150.21489393593 -0.001384955021 -1150.21504840004 -0.000154464114 -1150.21510382781 -0.000055427772 -1150.21509721652 0.000006611291 -1150.21509557604 0.000001640483 -1150.21509797260 -0.000002396558 -1150.21509793869 0.000000033907 -1150.21509800652 -0.000000067831 -1150.21509800952 -0.000000003001 -1150.21509800978 -0.000000000258 -1150.21509800982 -0.000000000040 -1150.21509800979 0.000000000032 -1150.21509801 18 1.145608998353e+03 -6.508569642427e+03 2.302875606248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.29223700e-01 -9.94264967e-01 6.41009322e-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 34 35 36 37 38 39 40 8 8 8 8 7 7 7 7 7 7 7 6 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 -0.021890821 -0.018743453 0.012103107 0.040532843 0.009749606 -0.057769079 -0.005293143 0.028763644 -0.011742952 0.010425994 -0.033723458 0.061340464 -0.004105971 -0.026150615 0.019387369 -0.002368336 -0.008905185 0.006134393 0.053754496 0.038924636 -0.009224597 -0.056365389 -0.015890606 -0.006365784 -0.002327365 -0.003142547 0.000798447 0.009313481 -0.001469697 0.003453644 -0.000984309 0.006850078 0.000000585 -0.006592872 0.004972719 0.001565397 -0.000548808 -0.002214062 -0.000805278 -0.016364898 0.001434336 -0.003837693 0.010105011 -0.006343373 0.007155500 0.022724234 -0.003824483 0.008286723 0.001025614 0.001315191 0.001807353 -0.002649365 0.002805611 0.000452543 -0.012582306 -0.006187064 -0.012343733 0.005790558 -0.001895322 -0.000886636 -0.001671886 0.008999971 -0.009404911 -0.024403656 -0.003595317 0.047659402 -0.008358747 0.022676486 -0.044799810 -0.005258132 -0.006077520 -0.000762792 -0.001667959 0.000856034 -0.006588205 0.000246138 0.002580992 0.001313335 0.000590072 0.001722982 0.002168260 0.002248383 0.012408196 -0.017836044 -0.000602213 0.000817112 -0.000440759 -0.000785084 -0.000391688 0.000639718 0.002385751 -0.000241467 0.002460925 0.007457583 0.002136390 0.003152859 0.002827900 -0.002688314 0.007156834 0.006377878 -0.000263771 0.000976600 -0.002744465 -0.005506191 0.001365253 -0.001313457 0.002232593 -0.005723243 -0.008388879 -0.001864410 -0.002216762 0.008764144 0.000289497 0.000995042 0.002256953 0.004357217 0.000116712 0.000441028 -0.004774749 0.000257814 0.061340464 0.015722728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1150.23438238442 -1150.23451740325 -0.000135018828 -1150.23451748160 -0.000000078354 -1150.23449437224 0.000023109358 -1150.23449084148 0.000003530761 -1150.23449528621 -0.000004444731 -1150.23449522553 0.000000060681 -1150.23449532916 -0.000000103625 -1150.23449533235 -0.000000003190 -1150.23449533272 -0.000000000372 -1150.23449533281 -0.000000000087 -1150.23449533282 -0.000000000017 -1150.23449533 12 1.145170749653e+03 -6.499490331886e+03 2.298678626894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827243 -18.825309 -18.784627 -18.781526 -14.071458 -14.057331 -14.041072 -14.028759 -14.017643 -13.997871 -13.996602 -10.054416 -10.052503 -10.010900 -10.000585 -9.978379 -9.977573 -9.943395 -9.941313 -9.932751 -9.896302 -9.895895 -9.883029 -1.033627 -1.031502 -0.997585 -0.955349 -0.952168 -0.926454 -0.890963 -0.847265 -0.824967 -0.807066 -0.751509 -0.724223 -0.719641 -0.672565 -0.665645 -0.622956 -0.603309 -0.591026 -0.580918 -0.561862 -0.555292 -0.525682 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0.417946 0.420207 0.424100 0.430550 0.437468 0.442192 0.448296 0.452170 0.461795 0.470919 0.476482 0.482522 0.484665 0.502637 0.508722 0.515869 0.522654 0.534971 0.540949 0.554124 0.565869 0.585031 0.592215 0.597118 0.618550 0.622966 0.627844 0.641558 0.642663 0.657137 0.678660 0.696662 0.701497 0.713068 0.721555 0.733100 0.744664 0.750302 0.754477 0.770060 0.779902 0.789069 0.808601 0.813523 0.824877 0.829410 0.851728 0.860747 0.873002 0.883130 0.885862 0.905842 0.916490 0.923664 0.933320 0.948260 0.958812 0.967963 0.984972 1.005723 1.020136 1.024140 1.036871 1.066380 1.075166 1.082367 1.086306 1.109791 1.130959 1.139758 1.154583 1.181330 1.185531 1.212016 1.217318 1.240013 1.272420 1.316154 1.328172 1.354198 1.412584 1.441136 1.463329 1.490268 1.539792 1.560179 1.567464 1.624619 1.683350 1.704303 22.316385 22.351505 22.440953 22.452246 22.498016 22.569131 22.573885 22.602303 22.628621 22.639591 22.662973 22.721279 31.401987 31.456469 31.488070 31.515130 31.533021 31.566890 31.578672 41.435835 41.436998 41.514306 41.523962 29.116151 29.116054 29.116915 29.116997 22.044043 22.048749 22.044624 22.046482 22.045844 22.045714 22.046354 15.957928 15.956579 15.958795 15.955881 15.957484 15.952626 15.954932 15.957864 15.949353 15.959141 15.957560 15.957705 2.508607 2.517005 1.891796 2.842286 2.852373 1.855322 1.914130 2.066034 1.923904 2.078898 1.677786 1.590507 1.812908 1.600074 1.689395 1.876048 1.659341 1.666331 1.920250 1.735154 1.617891 1.291501 1.514977 1.644573 1.657110 1.453926 1.492425 1.890304 1.683026 1.773437 1.775811 1.346080 1.983671 1.075598 1.940688 1.761666 1.657479 1.186612 1.097558 1.403892 1.727770 1.919025 2.098005 1.609846 1.241545 1.507684 1.108982 1.426983 1.185457 2.406118 2.404331 1.122014 1.845648 1.494596 1.989573 2.451204 2.412206 1.756210 2.100732 1.814383 1.973527 1.799383 2.224728 2.132381 2.353817 2.023903 2.074309 1.600124 1.584877 1.499970 1.639166 1.857502 1.422435 1.228796 1.658530 1.936935 1.714230 1.461645 1.306702 1.722924 1.051435 2.184497 2.225430 1.362628 1.741411 2.256065 1.274655 1.712081 1.409048 1.571245 1.421174 1.378146 1.614331 1.576893 1.367689 1.752995 1.539588 1.683921 1.586992 1.329061 1.763092 1.943515 1.760199 1.870935 1.887156 1.564443 1.525263 1.806430 1.633332 1.678979 1.643322 1.501729 1.702654 1.789463 1.920748 1.749796 1.832651 1.698666 1.744837 1.524857 2.004501 1.961021 2.044094 1.640468 2.216014 1.858208 2.374271 1.991046 2.266749 2.038510 1.832642 2.350108 2.393473 2.171387 2.179640 2.389962 2.273525 2.860962 2.175579 2.574467 2.697101 2.619133 2.017635 2.243526 2.458351 2.207555 2.351255 2.372091 3.468894 2.727152 2.196923 2.337016 2.219540 2.170199 2.612619 2.243514 2.514808 2.366019 2.208362 2.149119 2.341854 2.415355 2.205098 2.337348 2.301403 2.427943 2.636670 2.682688 2.761625 2.606557 2.625595 2.548411 2.770542 2.713264 3.003863 2.852025 2.825227 2.864668 2.697805 2.689009 2.918680 3.083626 2.852247 2.748088 2.813103 2.771329 2.878079 2.751059 2.763759 2.656994 2.874091 2.664485 2.716820 2.581168 2.734030 2.615981 2.720052 2.687498 2.832680 2.657500 2.695893 2.869771 2.823346 3.157261 2.898746 3.192823 3.258975 3.483458 3.466677 3.999549 3.823930 3.624793 4.080165 4.829198 4.741027 4.191380 5.149529 5.185596 57.407987 57.406687 57.402388 57.400919 57.413000 57.402900 57.404390 57.406236 57.381060 57.389254 57.372832 57.396439 80.096760 80.072703 80.056888 80.068709 80.062101 80.067209 80.070281 105.854773 105.854740 105.842391 105.841616 1.145170749653D+03 PT6355S 2018-01-23T18:41:42.000+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 34 35 36 37 38 39 40 O O O O N N N N N N N C 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 -0.417399 -0.178277 -0.413972 -0.193544 -0.184974 -0.403126 -0.051116 -0.074693 -0.075868 -0.147405 -0.573876 -0.372990 -0.350257 0.159539 -0.131745 -0.238699 -0.343322 0.327825 -0.535725 -0.704124 -0.008533 0.148721 0.206645 0.233877 0.224173 0.216671 0.227349 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13236 0.85939 0.95276 0.89033 1.14950 1.10415 1.19283 0.38670 0.33584 0.41934 1.13256 0.85912 0.98047 0.85077 1.12150 1.17964 1.06978 0.33657 0.40736 0.26484 1.13238 0.85935 0.95630 0.88784 1.22551 1.06136 1.15484 0.47136 0.28774 0.37475 1.13255 0.85913 0.97938 0.85228 1.04879 1.22193 1.10140 0.36209 0.42095 0.24177 1.15933 0.83080 0.83913 0.73577 0.99232 0.99016 1.05388 0.13362 0.16855 0.28684 1.15906 0.83116 0.81497 0.74433 0.95861 1.06035 1.11530 0.10621 0.26476 0.34141 1.16044 0.82958 0.94329 0.87474 0.88668 0.94906 0.87431 0.08627 0.23337 0.22974 1.16002 0.82998 0.90933 0.80076 0.92420 0.96386 0.94998 0.07279 0.20500 0.27726 1.15966 0.83044 0.87606 0.73455 1.04808 0.93194 0.97511 0.19050 0.07646 0.25389 1.15960 0.83050 0.87060 0.73425 1.04577 0.98839 0.93797 0.20611 0.17475 0.19587 1.15906 0.83135 0.82296 0.72425 1.01252 1.03288 1.11083 0.19064 0.29551 0.40506 1.17430 0.81422 0.73617 0.64626 0.74514 0.95790 0.93984 0.04903 0.16030 0.15548 1.17430 0.81425 0.72722 0.60944 0.86290 0.89991 0.89694 0.05436 0.15349 0.15539 1.17426 0.81407 0.76973 0.23801 0.88554 0.86260 0.85677 0.07067 0.00211 0.14034 1.17427 0.81411 0.73039 0.59976 0.81131 0.86456 0.94952 -0.00653 0.05321 0.12480 1.17415 0.81392 0.74993 0.42781 0.91898 0.86384 0.88124 0.04676 0.12786 0.21600 1.17430 0.81431 0.72382 0.61091 0.85389 0.90007 0.89857 0.06983 0.14397 0.14982 1.17438 0.81407 0.78115 0.19458 0.88521 0.86351 0.81168 0.00758 0.04759 0.08983 1.17422 0.81414 0.72525 0.67319 0.90115 0.91429 0.88210 0.14930 0.16229 0.13845 1.17426 0.81437 0.72481 0.68721 0.90393 0.89651 0.90024 0.20028 0.19236 0.19934 1.17445 0.81430 0.78454 0.23210 0.87156 0.83873 0.81171 0.28816 0.06070 0.13095 1.17470 0.81384 0.81110 0.24253 0.76228 0.80090 0.85253 0.10473 0.15229 0.12879 1.17470 0.81398 0.81176 0.22706 0.72596 0.78418 0.90691 0.14419 0.08998 0.10649 0.51039 0.25461 0.51003 0.26455 0.51180 0.27630 0.51188 0.26512 0.49714 0.18626 0.51373 0.28930 0.51368 0.28946 0.48770 0.17820 0.50095 0.21152 0.50667 0.23887 0.51121 0.27143 0.51063 0.27581 0.51061 0.27467 0.48876 0.17992 0.48909 0.18081 0.47098 0.14144 0.47146 0.14507 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 34 35 36 37 38 39 40 O O O O N N N N N N N C 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 -0.423207 -0.202612 -0.411429 -0.220294 -0.190388 -0.396167 -0.067483 -0.093169 -0.076683 -0.143795 -0.585044 -0.378639 -0.348197 0.185915 -0.115397 -0.220478 -0.339489 0.330430 -0.534370 -0.693315 -0.007215 0.156315 0.214787 0.234999 0.225420 0.211899 0.223004 0.316600 0.196967 0.196851 0.334100 0.287531 0.254464 0.217354 0.213558 0.214717 0.331317 0.330100 0.387577 0.383466 0.00000 -6.55230984e-01 -1.00267997e+00 6.03897091e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6654 -2.5486 1.5350 3.4095 -103.2470 -126.1189 -137.6884 -2.1281 8.9815 2.6379 19.1045 -3.7675 -15.3370 -2.1281 8.9815 2.6379 -60.6525 -63.2023 39.3569 -69.2571 10.2640 -11.5864 -22.2590 -17.6560 52.3292 -34.4330 -10006.1193 -1500.8831 -1244.5638 13.9494 136.4877 -89.4310 26.5770 111.8113 -74.4405 -1861.3737 -1905.6729 -347.8890 220.3835 52.1962 -54.7116 0 -1150.2344953 4.435E-9 2.458E-5 14.2036948,-2.8010238,-11.402671,-1.5821895,6.6775118,1.9612042 C01 [X(C12H17N7O4)] -0.655231 -1.00268 0.6038971 @ 0.000002895 -0.000002916 -0.000007854 0.000038354 0.000022989 0.000003919 -0.000004145 0.000019046 0.000004014 0.000004975 -0.000029070 -0.000003020 -0.000027471 -0.000002894 -0.000032739 -0.000001752 -0.000004076 0.000005070 -0.000012434 -0.000005307 0.000011652 0.000042731 0.000002868 0.000031688 -0.000062142 0.000022391 0.000010743 -0.000022217 0.000033607 0.000012197 -0.000023300 0.000064260 0.000027403 0.000020087 -0.000010124 -0.000013333 0.000004825 0.000020525 0.000021902 -0.000015480 0.000027702 0.000072786 -0.000018728 -0.000002666 0.000001497 0.000019548 -0.000007811 -0.000036021 0.000000973 -0.000011741 -0.000009308 0.000004634 -0.000021707 0.000046273 -0.000022432 0.000005752 0.000016276 -0.000009783 0.000011942 0.000012611 0.000096346 -0.000075287 -0.000118734 -0.000040431 -0.000015223 -0.000030872 -0.000001860 0.000022685 0.000026658 -0.000009233 -0.000009854 0.000007068 -0.000009416 -0.000002478 -0.000010149 -0.000001463 0.000001396 -0.000001927 -0.000001530 -0.000004258 0.000000826 0.000020144 0.000011472 -0.000029624 -0.000000410 0.000002950 0.000003807 -0.000001188 -0.000002848 0.000005772 0.000012421 -0.000016064 -0.000019540 0.000009446 0.000001285 -0.000006160 0.000001395 -0.000006866 0.000004610 0.000014399 -0.000001396 0.000005053 -0.000002532 -0.000014620 0.000001817 0.000000090 0.000005051 -0.000012117 -0.000010984 -0.000018289 -0.000000531 0.000010075 -0.000018363 0.000005250 -0.000006393 0.000012585 0.000012358 0.000001986 -0.000004651 -0.000019319 306.1728999999998 AuxInfo=1/0/N:20,17,13,12,19,15,23,16,18,14,22,21,11,6,10,9,8,7,5,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2,21.1,23.1/rA:40OO1OO1NNN2N2N2N2NCCC3CC3CC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;;;;s5;s12;s5s9;s6;s8s14;s13;s6s10s16;s15;s17;s9s10s11;s1s2s15;s3s4s19;s12;s12;s13;s13;s15;s17;s17;s6;s19;s19;s20;s20;s20;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000244972 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H17N7O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.1728999999998 0 1 AuxInfo=1/0/N:20,17,13,12,19,15,23,16,18,14,22,21,11,6,10,9,8,7,5,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2,21.1,23.1/rA:40OO1OO1NNN2N2N2N2NCCC3CC3CC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;;;;s5;s12;s5s9;s6;s8s14;s13;s6s10s16;s15;s17;s9s10s11;s1s2s15;s3s4s19;s12;s12;s13;s13;s15;s17;s17;s6;s19;s19;s20;s20;s20;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15136.inp" -scrdir="/scratch/" chk=000244972-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 000244972 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 16 16 16 16 14 14 14 14 14 14 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 2 2 2 2 2 2 2 0 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 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 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| 0.000152 0.000045 0.096533 0.027091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.992802e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1905.4064748971 264 620 264 85 85 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 40 40 40 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 0 0 0 0 0 0 0 306.1728999999998 AuxInfo=1/0/N:20,17,13,12,19,15,23,16,18,14,22,21,11,6,10,9,8,7,5,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2,21.1,23.1/rA:40OO1OO1NNN2N2N2N2NCCC3CC3CC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;;;;s5;s12;s5s9;s6;s8s14;s13;s6s10s16;s15;s17;s9s10s11;s1s2s15;s3s4s19;s12;s12;s13;s13;s15;s17;s17;s6;s19;s19;s20;s20;s20;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326006 0.000000 5.238624 5.863406 0.000000 4.628683 5.424176 2.323871 0.000000 7.947343 6.380790 7.834822 6.945354 0.000000 3.694782 2.842775 4.039607 3.403689 4.649408 0.000000 7.854259 6.175747 7.301286 6.842684 1.436690 4.370299 0.000000 6.624917 5.034659 6.095250 5.730003 2.243766 3.092487 1.346390 0.000000 6.833648 5.730126 7.601950 6.074795 2.479231 4.253680 3.641505 3.626854 0.000000 4.454121 3.815387 5.701906 4.103394 4.082293 2.367801 4.568856 3.759568 2.480135 0.000000 6.068886 5.662469 7.683900 5.708416 4.797545 4.700494 5.819540 5.459230 2.342256 2.333051 0.000000 9.298297 7.699591 9.221257 8.253672 1.466696 6.096988 2.521660 3.629515 3.176443 5.275711 5.471599 0.000000 9.642109 7.866132 10.277677 9.273989 2.509313 6.787599 3.453158 4.478999 3.707679 5.839323 5.810464 1.545495 0.000000 6.802142 5.434077 7.089162 5.934566 1.378068 3.703544 2.306746 2.312199 1.362808 2.732724 3.529153 2.571454 3.346714 0.000000 2.413581 2.496600 3.698672 2.930499 5.992538 1.456265 5.815099 4.547390 5.177654 2.839166 4.978926 7.409210 8.031806 4.911470 0.000000 5.834445 4.440835 5.896450 5.036768 2.210440 2.440468 2.220307 1.396111 2.484947 2.404104 4.087676 3.657350 4.440009 1.422732 3.793295 0.000000 11.137298 9.382076 11.695293 10.639539 3.870152 8.299460 4.781655 5.920571 4.931379 7.230809 6.890038 2.556936 1.545316 4.752193 9.536174 5.922551 0.000000 4.515955 3.475945 5.084116 3.989314 3.551017 1.375446 3.631736 2.591675 2.878364 1.358599 3.579229 4.939643 5.618644 2.429268 2.483193 1.429840 7.100065 0.000000 2.911332 3.556074 2.404691 2.474135 7.049823 2.481397 6.668211 5.348835 6.476288 4.214049 6.320603 8.496292 9.260041 6.091434 1.546851 4.863146 10.761696 3.716089 0.000000 11.727911 9.875993 12.815920 11.745075 5.075718 9.198181 5.922049 6.974050 5.889634 8.084504 7.621640 3.938502 2.567164 5.819424 10.365422 6.938566 1.543860 8.023089 11.674094 0.000000 5.706833 4.943769 6.897964 5.174770 3.608704 3.624059 4.503871 4.085331 1.374831 1.386600 1.374586 4.511945 4.996853 2.264492 4.225706 2.713947 6.254192 2.358202 5.579292 7.106089 0.000000 1.403277 1.244512 4.928620 4.357536 6.651121 2.473477 6.490637 5.263879 5.779357 3.516643 5.431973 8.023288 8.379292 5.580567 1.540031 4.539951 9.896762 3.312751 2.541128 10.522280 4.806089 0.000000 4.191164 4.904911 1.399427 1.248053 7.116377 3.078918 6.786729 5.557455 6.540268 4.466479 6.394943 8.509946 9.478770 6.193398 2.529651 5.072999 10.911884 4.045148 1.519617 11.973934 5.696767 3.873209 0.000000 10.007339 8.365579 9.486964 8.726369 2.073139 6.630709 2.560465 3.850952 4.165835 6.104732 6.480391 1.103818 2.193236 3.380445 8.012365 4.224197 2.820681 5.597801 8.971267 4.253823 5.461932 8.693056 8.920334 0.000000 9.565952 8.169368 9.384600 8.207537 2.090503 6.427579 3.323855 4.280076 2.994978 5.295758 5.118598 1.105722 2.187318 2.791269 7.655439 4.052646 2.800034 5.183453 8.746485 4.240266 4.346090 8.367089 8.621178 1.794372 0.000000 9.545107 7.596329 10.279923 9.482468 2.751562 6.723760 3.269923 4.279188 4.281863 6.102235 6.396999 2.174768 1.107261 3.670868 8.001597 4.478590 2.186524 5.695677 9.197006 2.806471 5.463638 8.234959 9.543204 2.525543 3.094089 0.000000 9.059085 7.355543 10.164401 8.989342 2.750930 6.500835 3.878707 4.647462 3.145382 5.275950 5.006155 2.175799 1.107030 3.120953 7.621987 4.296434 2.184172 5.268315 8.955211 2.809418 4.336603 7.866910 9.243648 3.097920 2.528576 1.783104 0.000000 2.635909 3.158224 4.029775 2.589112 6.089962 2.073013 6.151823 4.987387 4.861633 2.404907 4.249562 7.432939 8.078059 4.871219 1.106362 3.991357 9.528276 2.576637 2.175888 10.377256 3.728080 2.141965 2.670212 8.121431 7.524936 8.192053 7.581351 0.000000 11.765634 9.967527 11.933783 11.032673 4.150270 8.726775 4.823353 6.084471 5.627071 7.874785 7.722458 2.779597 2.181652 5.248241 10.040058 6.310592 1.109146 7.596002 11.170220 2.181077 6.982228 10.477315 11.261336 2.588103 3.119725 2.540833 3.097974 10.099119 0.000000 11.371311 9.780109 11.834772 10.613449 4.150826 8.554348 5.254257 6.347265 4.821235 7.253187 6.618523 2.784389 2.180339 4.880237 9.738259 6.181803 1.109206 7.280026 10.970427 2.181045 6.141817 10.186813 11.008911 3.153427 2.569499 3.098863 2.531294 9.609504 1.777033 0.000000 4.218919 3.087222 4.022037 3.949074 4.681536 1.022411 4.092273 2.747944 4.807670 3.266464 5.582486 6.146166 6.850919 3.997421 2.154898 2.593343 8.370811 2.049906 2.732996 9.275899 4.405672 2.948855 3.378105 6.538430 6.614336 6.650968 6.701525 2.994093 8.693242 8.729464 0.000000 2.465167 3.788996 2.902510 2.960213 8.033931 3.416078 7.709418 6.389667 7.268863 4.880944 6.819854 9.470372 10.168189 7.006861 2.173638 5.831560 11.673548 4.590560 1.105829 12.527341 6.248149 2.664378 2.134626 9.994978 9.696167 10.108271 9.790324 2.572995 12.133238 11.867796 3.731899 0.000000 3.451649 3.653759 2.455722 3.305487 7.152456 2.719461 6.558095 5.217402 6.940265 4.846513 7.082637 8.617850 9.371473 6.356828 2.211763 5.012286 10.888665 4.078751 1.103880 11.790657 6.197368 2.917284 2.156633 8.992009 8.986484 9.191285 9.161798 3.105234 11.219352 11.192892 2.545359 1.779244 0.000000 12.803328 10.974769 13.802867 12.703598 6.007286 10.248395 6.856983 7.967485 6.808036 9.081062 8.484245 4.753596 3.531562 6.790873 11.421500 7.952616 2.202212 9.052786 12.722582 1.105262 8.044241 11.606811 12.972663 4.944963 4.924389 3.824265 3.822476 11.403167 2.529183 2.525493 10.330039 13.584228 12.849040 0.000000 11.294492 9.512817 12.773446 11.570093 5.242306 9.033869 6.220666 7.126418 5.597483 7.732493 7.068960 4.264414 2.828934 5.737880 10.096110 6.892765 2.197450 7.827330 11.479820 1.106039 6.702596 10.160452 11.836624 4.817601 4.464900 3.162454 2.619021 10.040887 3.107169 2.547591 9.210452 12.268089 11.669922 1.787256 0.000000 11.701420 9.714942 12.871943 11.963579 5.246995 9.205326 5.865021 6.898633 6.313371 8.327640 8.121823 4.264655 2.834849 6.061225 10.396334 7.015574 2.197701 8.130305 11.679055 1.105997 7.489641 10.461231 12.079323 4.468538 4.806263 2.622283 3.178363 10.519671 2.544213 3.107226 9.183302 12.533725 11.702842 1.787097 1.785615 0.000000 5.522724 5.479337 7.459962 5.391590 5.658413 4.743802 6.564704 6.041006 3.266304 2.489942 1.015739 6.432660 6.775596 4.331337 4.716678 4.645223 7.886066 3.844459 6.008233 8.576488 2.069234 5.100375 6.110780 7.423546 6.106665 7.306104 5.955344 3.852627 8.722533 7.628549 5.707762 6.361107 6.868831 9.448963 7.985134 9.046389 0.000000 7.052810 6.568738 8.599777 6.600297 4.962215 5.617696 6.150545 5.997344 2.512356 3.262690 1.016022 5.367355 5.606339 3.852495 5.979316 4.688801 6.500517 4.413933 7.316988 7.186531 2.068812 6.412266 7.337275 6.405403 4.873522 6.320952 4.761203 5.260994 7.381589 6.102802 6.452763 7.831694 8.062803 7.966963 6.587211 7.796689 1.774661 0.000000 0.995216 2.413343 6.157366 5.623510 8.471298 4.434182 8.388320 7.196631 7.357188 5.089964 6.559498 9.784078 9.987599 7.350851 3.288615 6.432600 11.471038 5.181196 3.827112 11.942723 6.257635 1.973576 5.163693 10.519581 10.098584 9.833408 9.359358 3.540197 12.135181 11.749823 4.887228 3.343683 4.224026 13.022805 11.461034 11.866098 6.008733 7.502983 0.000000 6.057128 6.730437 0.996183 2.407225 8.106790 4.692261 7.625379 6.509576 7.864466 6.113101 7.936243 9.430976 10.586430 7.395098 4.441517 6.305156 11.946255 5.571531 3.275515 13.141236 7.202353 5.768840 1.969726 9.656624 9.505467 10.664610 10.508321 4.600342 12.150726 12.015250 4.728311 3.737733 3.433339 14.091100 13.127282 13.257751 7.727793 8.801638 7.003944 0.000000 C12H17N7O4 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 0 0 0 0 0 0 0 306.1728999999998 AuxInfo=1/0/N:20,17,13,12,19,15,23,16,18,14,22,21,11,6,10,9,8,7,5,3,4,1,2/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2,17.2,18.2,21.1,23.1/rA:40OO1OO1NNN2N2N2N2NCCC3CC3CC3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;;;;s5;s12;s5s9;s6;s8s14;s13;s6s10s16;s15;s17;s9s10s11;s1s2s15;s3s4s19;s12;s12;s13;s13;s15;s17;s17;s6;s19;s19;s20;s20;s20;s11;s11;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4595486 0.1103196 0.1052582 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= 14878 NPrTT= 76779 LenC2= 11960 LenP2D= 37098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.17D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 247 247 247 247 247 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1149.74979172204 -1149.88677979291 -0.136988070872 -1149.97560835475 -0.088828561838 -1149.20634198599 0.769266368765 -1150.17631492227 -0.969972936284 -1150.22932998808 -0.053015065805 -1150.23425236819 -0.004922380112 -1150.23440741893 -0.000155050747 -1150.23447772156 -0.000070302628 -1150.23448962720 -0.000011905637 -1150.23455749419 -0.000067866988 -1150.23455740754 0.000000086652 -1150.23455787141 -0.000000463873 -1150.23455802671 -0.000000155296 -1150.23455806618 -0.000000039473 -1150.23455806786 -0.000000001685 -1150.23455806810 -0.000000000232 -1150.23455806814 -0.000000000047 -1150.23455806810 0.000000000042 -1150.23455807 19 1.145170468893e+03 -6.499489819548e+03 2.298678317689e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134358. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 4.46D+02 1.26D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 3.21D+02 2.82D+00. 120 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 8.47D-01 6.79D-02. 120 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 8.21D-04 2.26D-03. 89 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.48D-07 2.47D-05. 17 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.31D-11 4.51D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 3.02D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 589 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.235 11.882 176.772 -4.931 27.111 165.732 424.734 40.181 331.489 -10.587 108.000 342.948 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3556.700S 2018-01-23T18:56:50.000+01:00 -18.82724 -18.82532 -18.78463 -18.78153 -14.07145 -14.05732 -14.04106 -14.02876 -14.01766 -13.99790 -13.99661 -10.05443 -10.05251 -10.01092 -10.00059 -9.97839 -9.97757 -9.94341 -9.94131 -9.93274 -9.89630 -9.89589 -9.88303 -1.03363 -1.03151 -0.99758 -0.95535 -0.95217 -0.92646 -0.89096 -0.84726 -0.82497 -0.80707 -0.75152 -0.72422 -0.71964 -0.67256 -0.66565 -0.62296 -0.60331 -0.59102 -0.58092 -0.56187 -0.55529 -0.52568 -0.51306 -0.50427 -0.49455 -0.47783 -0.46021 -0.44430 -0.43991 -0.43578 -0.43350 -0.42637 -0.42529 -0.42128 -0.41533 -0.40766 -0.40180 -0.39005 -0.37170 -0.36651 -0.36383 -0.35591 -0.34901 -0.34646 -0.34244 -0.32849 -0.31538 -0.30732 -0.29532 -0.29309 -0.28992 -0.28521 -0.27861 -0.27843 -0.27108 -0.25169 -0.24810 -0.23817 -0.22621 -0.22005 -0.20720 -0.19097 -0.07441 -0.07101 -0.05894 -0.02865 -0.00969 0.02323 0.02827 0.05606 0.06570 0.08177 0.08438 0.08597 0.09705 0.10090 0.10481 0.10674 0.11396 0.11705 0.12503 0.12765 0.13632 0.14275 0.14788 0.15389 0.15922 0.16465 0.16832 0.17051 0.17497 0.17876 0.18227 0.18960 0.19917 0.20203 0.20367 0.22124 0.22687 0.23055 0.23896 0.24410 0.24862 0.25566 0.25862 0.26311 0.27050 0.27473 0.28038 0.28613 0.29615 0.29923 0.30535 0.31042 0.31383 0.32140 0.32223 0.32942 0.34267 0.34641 0.35102 0.35863 0.36402 0.36871 0.38040 0.39232 0.39637 0.40882 0.41796 0.42021 0.42408 0.43053 0.43748 0.44219 0.44827 0.45215 0.46180 0.47092 0.47650 0.48253 0.48467 0.50262 0.50873 0.51587 0.52263 0.53497 0.54091 0.55416 0.56587 0.58503 0.59221 0.59710 0.61858 0.62296 0.62785 0.64157 0.64265 0.65712 0.67866 0.69666 0.70150 0.71307 0.72155 0.73311 0.74468 0.75033 0.75450 0.77008 0.77991 0.78909 0.80862 0.81351 0.82490 0.82940 0.85173 0.86075 0.87299 0.88314 0.88589 0.90582 0.91651 0.92366 0.93335 0.94828 0.95882 0.96796 0.98498 1.00574 1.02014 1.02414 1.03690 1.06637 1.07517 1.08237 1.08632 1.10979 1.13101 1.13977 1.15458 1.18135 1.18554 1.21203 1.21736 1.24002 1.27242 1.31615 1.32818 1.35415 1.41259 1.44115 1.46333 1.49026 1.53978 1.56018 1.56747 1.62460 1.68335 1.70432 22.31638 22.35150 22.44095 22.45223 22.49802 22.56913 22.57388 22.60231 22.62861 22.63959 22.66298 22.72129 31.40199 31.45645 31.48808 31.51512 31.53302 31.56688 31.57867 41.43583 41.43700 41.51430 41.52396 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 34 35 36 37 38 39 40 O O O O N N N N N N N C 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 -0.423174 -0.202649 -0.411438 -0.220275 -0.190499 -0.396276 -0.067499 -0.093207 -0.076421 -0.143641 -0.584833 -0.378662 -0.348208 0.185955 -0.115446 -0.220385 -0.339512 0.330466 -0.534226 -0.693282 -0.007754 0.156319 0.214702 0.235002 0.225423 0.211917 0.222989 0.316582 0.196979 0.196864 0.334110 0.287527 0.254470 0.217342 0.213547 0.214704 0.331327 0.330105 0.387580 0.383474 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 20 21 22 23 O O O O N N N N N N N C C C C C C C C C C C C -0.035594 -0.202649 -0.027963 -0.220275 -0.190499 -0.062166 -0.067499 -0.093207 -0.076421 -0.143641 0.076599 0.081764 0.086698 0.185955 0.201135 -0.220385 0.054331 0.330466 0.007771 -0.047688 -0.007754 0.156319 0.214702 0.00000 6.77335480e-01 8.64529520e-01 7.70689975e-01 2.58234719e+02 1.18824965e+01 1.76772119e+02 -4.93106398e+00 2.71108648e+01 1.65732465e+02 -2.7274 -0.0008 -0.0006 -0.0005 3.6579 7.3090 12.7563 19.2276 20.2544 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6605 19.0070 19.8593 31.3893 40.4723 44.1956 61.2209 70.5686 81.8173 103.2794 111.3895 124.8001 152.3793 189.6723 196.0573 223.2482 228.4938 235.9494 261.4536 289.5318 306.5895 331.5121 356.5210 364.2181 419.5978 431.2020 457.2223 462.3412 496.1665 513.9550 529.2179 533.7783 554.0140 568.2429 589.8199 613.0959 628.8710 639.7913 662.1623 670.8319 680.8808 716.6073 721.2756 732.1689 743.1759 779.8472 791.4937 818.7516 840.5067 884.8805 897.6857 901.0036 919.0263 952.3165 977.9696 1017.1523 1027.1857 1038.3604 1045.9214 1072.8696 1078.2649 1101.5173 1114.1400 1141.3711 1150.9898 1186.8104 1197.6482 1235.0715 1240.7348 1258.1516 1265.9935 1267.3991 1274.7951 1283.4025 1290.9106 1313.7722 1338.7525 1342.4760 1351.1018 1361.3031 1364.9681 1391.0327 1398.7358 1442.7857 1450.2448 1462.6113 1470.8649 1475.7326 1475.7707 1477.3288 1488.9942 1500.2329 1579.6034 1594.8562 1617.2285 1672.2457 1678.2021 2966.7261 2975.7448 2989.4739 3011.0898 3012.6451 3017.3364 3026.4549 3048.1403 3072.5538 3075.3509 3082.1479 3086.5084 3512.1730 3520.1501 3547.2260 3564.2098 3723.6652 3.8619 6.9189 5.9827 7.5796 7.8325 11.4643 2.6785 2.6002 4.8767 2.3560 6.4857 4.5211 5.8652 4.8732 2.0434 1.3687 5.5712 6.3554 5.5875 3.5957 5.8892 3.8917 6.1648 3.2621 4.7918 3.6773 1.2200 4.7850 4.5326 2.4218 1.1591 3.4796 1.5681 3.0880 1.4004 4.5444 3.7365 4.8061 2.1266 5.2049 3.4936 4.7530 9.3773 1.7757 1.8700 1.6480 10.6667 3.7908 6.0427 2.2225 2.7459 1.7445 3.8802 1.6437 4.1435 3.9457 3.3522 2.9148 2.4785 2.5120 3.3366 2.4934 2.3703 2.7753 3.3308 2.4261 1.6025 1.7242 1.9230 2.0470 1.8935 1.6422 1.8836 1.5399 1.0835 1.3264 1.6521 1.3970 3.9196 1.5199 1.9203 1.2198 4.0412 1.1955 1.2654 2.1310 1.0693 1.8452 1.3077 1.0645 1.0885 3.2653 6.0031 2.7413 2.3680 8.8304 9.3152 1.0588 1.0365 1.0594 1.0986 1.0619 1.0629 1.0798 1.1027 1.1010 1.0994 1.1008 1.1046 1.0640 1.0644 1.0777 1.0441 1.1060 0.0004 0.0015 0.0014 0.0044 0.0076 0.0132 0.0059 0.0076 0.0192 0.0148 0.0474 0.0415 0.0802 0.1033 0.0463 0.0402 0.1714 0.2085 0.2250 0.1776 0.3262 0.2520 0.4617 0.2550 0.4971 0.4028 0.1503 0.6026 0.6574 0.3769 0.1913 0.5841 0.2836 0.5875 0.2870 1.0064 0.8706 1.1591 0.5494 1.3800 0.9543 1.4381 2.8743 0.5608 0.6085 0.5905 3.9371 1.4972 2.5151 1.0253 1.3037 0.8344 1.9309 0.8783 2.3349 2.4052 2.0839 1.8516 1.5975 1.7036 2.2856 1.7825 1.7336 2.1302 2.5998 2.0134 1.3542 1.5496 1.7441 1.9091 1.7881 1.5542 1.8035 1.4944 1.0638 1.3488 1.7445 1.4834 4.2157 1.6595 2.1079 1.3906 4.6584 1.4662 1.5680 2.6859 1.3630 2.3677 1.6780 1.3689 1.4219 4.3300 8.8251 4.1083 3.6490 14.5490 15.4572 5.4904 5.4077 5.5781 5.8687 5.6782 5.7015 5.8272 6.0366 6.1241 6.1264 6.1611 6.1999 7.7328 7.7707 7.9899 7.8151 9.0351 0.1639 1.1507 0.3102 1.7887 0.6560 1.0301 0.4737 0.7235 0.4635 0.0627 0.1032 2.1854 1.6385 0.3687 1.8198 0.6812 1.5172 3.8658 2.9533 6.5526 8.0720 3.6065 4.3240 2.9243 4.9811 0.4904 270.2627 40.0427 15.5203 50.3621 6.4731 4.3925 13.0085 141.5213 164.4429 3.8432 20.0108 35.9663 76.4159 27.8687 28.7744 21.9103 8.5918 8.8291 5.2207 9.0322 19.6440 0.4036 14.4726 13.7449 55.8607 3.1679 15.9759 15.1080 4.2557 16.4319 96.2846 206.8540 215.7387 0.2326 56.0674 60.9175 14.6581 8.8806 20.2412 9.2467 9.2762 41.9320 17.5833 10.0324 8.5676 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