Gaussian 09 GINC-KIMIK2023 CBGUSER 000211322 EM64L-G09RevD.01 19-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 304.21489999999983 0 1 AuxInfo=1/0/N:14,15,9,10,22,20,21,23,16,17,18,24,7,8,19,11,12,13,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:48OOO1NN2CCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s1s7;s4;s4;s6;s6;s1s3s6;s9;s10;s11;s11;s12;s5s12;s16;s17;s20s21;s18;s5s23;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8475.inp" -scrdir="/scratch/" chk=000211322.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 000211322 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 8 13 6 42 13 7 9 10 19 24 11 12 13 8 25 26 27 28 14 29 30 15 31 32 16 17 18 19 33 34 35 36 37 38 20 39 21 40 23 41 43 22 44 22 45 46 24 47 48 1.4649 1.3614 1.4357 0.9936 1.2102 1.4986 1.5027 1.5044 1.3569 1.359 1.5181 1.515 1.5524 1.5298 1.1177 1.1134 1.1049 1.1079 1.5289 1.1184 1.11 1.5276 1.1151 1.1114 1.403 1.4004 1.403 1.4083 1.0958 1.0995 1.0951 1.0948 1.1026 1.0948 1.3962 1.0919 1.3982 1.0933 1.3958 1.0935 1.1087 1.3997 1.0885 1.3978 1.0886 1.0886 1.4044 1.0869 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 8 6 7 7 9 19 2 2 2 11 11 12 4 4 4 8 8 25 1 1 1 7 7 27 4 4 4 14 14 29 4 4 4 15 15 31 6 6 16 6 6 18 1 1 3 9 9 9 33 33 34 10 10 10 36 36 37 11 11 20 11 11 21 12 12 23 5 5 12 16 16 22 17 17 22 20 20 21 18 18 24 5 5 23 1 2 4 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 42 9 10 10 24 11 12 13 12 13 13 8 25 26 25 26 26 7 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 17 17 18 19 19 3 6 6 33 34 35 34 35 35 36 37 38 37 38 38 20 39 39 21 40 40 23 41 41 12 43 43 22 44 44 22 45 45 21 46 46 24 47 47 23 48 48 117.3506 110.5718 111.9757 109.9443 111.1982 118.4305 106.2401 108.9672 105.1292 111.8329 112.7321 111.5101 112.5564 106.7337 113.3322 108.7003 108.4728 106.789 108.702 102.3266 109.6211 111.9938 113.1325 110.4878 110.1084 107.9731 112.8681 108.2544 110.3667 107.094 110.8009 107.9259 112.4817 108.6726 110.2549 106.5174 119.6009 120.2732 120.1197 118.3865 122.9611 118.6314 123.8796 112.3487 123.7568 112.3122 110.8086 110.8219 106.9877 108.0849 107.6218 112.5582 110.9237 110.9416 107.0315 107.9531 107.1899 119.8045 119.867 120.3228 119.7976 119.7386 120.4637 119.4001 119.5744 121.0254 122.2906 115.8407 121.8654 120.1386 119.8513 120.0101 120.153 119.753 120.094 119.9861 119.9659 120.0479 118.5707 120.7937 120.6349 122.6689 115.9718 121.3592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 13 13 13 8 8 42 42 42 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 24 24 19 19 2 2 12 12 13 13 2 2 11 11 13 13 2 2 11 11 12 12 4 4 4 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 6 6 17 17 6 6 16 16 6 6 19 19 6 6 18 18 11 11 39 39 11 11 40 40 12 12 41 41 16 16 44 44 17 17 45 45 18 18 47 47 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 8 8 8 13 13 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 19 19 24 24 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 7 27 28 3 6 11 12 13 8 25 26 8 25 26 14 29 30 14 29 30 15 31 32 15 31 32 12 43 23 48 16 17 16 17 16 17 18 19 18 19 18 19 1 3 1 3 1 3 1 27 28 1 27 28 1 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 20 39 20 39 21 40 21 40 23 41 23 41 5 43 5 43 22 44 22 44 22 45 22 45 24 47 24 47 21 46 21 46 20 46 20 46 5 48 5 48 -109.1755 132.2248 14.9501 -3.985 177.3723 162.7141 -76.6416 42.999 61.291 -179.5385 -62.2697 -174.5679 -55.3974 61.8714 -167.2969 -49.2983 68.8789 69.2652 -172.7362 -54.559 73.4113 -167.7173 -50.5066 -161.9977 -43.1262 74.0844 0.6961 -178.6567 0.1155 -179.9485 179.0604 -0.0296 60.284 -118.806 -66.3083 114.6017 -38.9134 142.7788 78.2329 -100.075 -154.5138 27.1784 157.8911 -20.7535 42.5898 -136.0549 -84.1748 97.1806 62.4044 174.7259 -59.61 -55.6135 56.708 -177.6278 -171.3727 -59.0512 66.613 -69.787 49.8041 169.2114 172.3881 -68.0208 51.3864 55.4773 175.0684 -65.5243 -59.4888 60.404 179.4231 -177.9081 -58.0153 61.0038 65.6946 -174.4126 -55.3935 -178.8859 1.9806 0.2055 -178.9279 178.8978 -1.2049 -0.1874 179.7098 -178.0942 2.0137 0.2882 -179.6039 177.4036 -3.2823 -0.9003 178.4139 -0.0291 179.9616 179.1003 -0.909 -0.007 179.9696 -179.9035 0.073 0.4657 -179.8413 -179.6438 0.0492 -0.1649 179.9148 179.8444 -0.0759 0.1831 -179.8967 -179.7934 0.1268 -0.6946 179.3727 179.6119 -0.3207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 16548 LenP2D= 51655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.20D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00163 0.00291 0.00417 0.00442 0.00511 0.00567 0.00765 0.00944 0.01150 0.01407 0.01430 0.01979 0.02032 0.02075 0.02079 0.02090 0.02095 0.02098 0.02101 0.02108 0.02113 0.02113 0.02115 0.02120 0.02133 0.02212 0.02348 0.02764 0.03777 0.04254 0.04650 0.05077 0.05187 0.05363 0.05390 0.05430 0.05474 0.05661 0.05715 0.06017 0.06256 0.06564 0.07242 0.08026 0.09430 0.09589 0.09685 0.09822 0.11718 0.12874 0.13097 0.13473 0.14304 0.15737 0.15838 0.15905 0.15967 0.15988 0.16000 0.16000 0.16000 0.16005 0.16009 0.16033 0.16052 0.16077 0.16143 0.16386 0.16546 0.17719 0.19221 0.19358 0.20682 0.21973 0.21984 0.22028 0.22421 0.23137 0.23423 0.23592 0.24329 0.24807 0.24953 0.26131 0.26455 0.27469 0.28801 0.29461 0.29741 0.30401 0.30985 0.31027 0.31283 0.31818 0.32048 0.32120 0.32393 0.32468 0.32707 0.33047 0.33175 0.33221 0.33402 0.33639 0.33937 0.34058 0.34134 0.34240 0.34287 0.34403 0.34428 0.34479 0.34608 0.34964 0.34976 0.34992 0.35156 0.35629 0.36785 0.37821 0.40679 0.41740 0.41818 0.42906 0.43320 0.45040 0.45367 0.45663 0.45838 0.46274 0.47247 0.48577 0.51258 0.52334 0.52834 0.66058 0.90363 RFO step: Lambda=-3.96673651D-08. 1 2 3 0.00182166 0.00000165 0.00000000 0.00000121 0.00000004 0.00000004 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 R42 R43 R44 R45 R46 R47 R48 R49 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.82827 2.59021 2.77880 1.88677 2.37717 2.79920 2.82484 2.83067 2.59155 2.57569 2.91503 2.91335 2.94689 2.89833 2.08597 2.12385 2.08380 2.08347 2.91026 2.08526 2.11614 2.91151 2.08553 2.11750 2.67718 2.67351 2.67986 2.67392 2.08709 2.08499 2.08944 2.08936 2.08553 2.09087 2.66693 2.06927 2.67127 2.06601 2.66151 2.06865 2.07847 2.67407 2.07090 2.67090 2.07105 2.07109 2.67550 2.06855 2.07182 2.05434 1.86556 1.97037 1.93530 1.94687 2.05380 1.88161 1.89596 1.85453 1.95816 1.92843 1.94091 2.00638 1.88650 1.96133 1.88667 1.85503 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-0.00003 -0.00005 -0.00002 0.00001 0.00000 0.00003 -0.00144 -0.00154 -0.00151 -0.00144 -0.00154 -0.00151 -0.00086 -0.00088 -0.00081 -0.00095 -0.00097 -0.00090 -0.00002 0.00002 0.00000 -0.00008 -0.00065 -0.00075 -0.00079 -0.00088 -0.00084 -0.00093 -0.00109 -0.00144 -0.00091 -0.00126 -0.00114 -0.00149 0.00128 0.00131 0.00143 0.00146 0.00130 0.00133 -0.00026 -0.00027 -0.00019 -0.00029 -0.00030 -0.00022 -0.00026 -0.00027 -0.00019 -0.00195 -0.00179 -0.00191 -0.00184 -0.00168 -0.00179 -0.00188 -0.00172 -0.00184 -0.00018 -0.00019 -0.00014 -0.00020 -0.00020 -0.00016 -0.00022 -0.00023 -0.00018 -0.00017 -0.00011 -0.00007 -0.00002 0.00019 0.00030 0.00010 0.00021 -0.00031 -0.00032 0.00002 0.00001 0.00036 0.00032 0.00001 -0.00004 0.00001 -0.00003 -0.00004 -0.00009 -0.00007 -0.00006 -0.00018 -0.00017 -0.00004 -0.00005 -0.00003 -0.00004 0.00002 0.00004 0.00007 0.00008 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00011 0.00004 0.00012 2.82828 2.59006 2.77869 1.88676 2.37721 2.79918 2.82481 2.83061 2.59155 2.57568 2.91503 2.91323 2.94701 2.89834 2.08597 2.12387 2.08379 2.08346 2.91024 2.08525 2.11617 2.91150 2.08552 2.11752 2.67715 2.67353 2.67990 2.67390 2.08709 2.08502 2.08943 2.08938 2.08555 2.09086 2.66692 2.06928 2.67124 2.06603 2.66151 2.06865 2.07845 2.67407 2.07090 2.67091 2.07105 2.07109 2.67550 2.06855 2.07182 2.05428 1.86548 1.97023 1.93533 1.94698 2.05380 1.88165 1.89592 1.85453 1.95841 1.92804 1.94103 2.00646 1.88651 1.96132 1.88661 1.85498 1.86164 1.93032 1.82357 1.89018 1.91763 1.97787 1.91781 1.97198 1.88829 1.93307 1.87453 1.92241 1.86941 1.99882 1.87176 1.92224 1.88675 1.91953 1.85856 2.10522 2.09181 2.08596 2.05875 2.16241 2.06130 2.18188 1.98098 2.12020 1.96691 1.91791 1.91868 1.88870 1.87785 1.89185 1.96466 1.93883 1.90898 1.89239 1.86858 1.88762 2.09854 2.09089 2.09374 2.09714 2.07169 2.11413 2.08111 2.08756 2.11447 2.15099 2.00596 2.12623 2.09858 2.08971 2.09490 2.09959 2.08849 2.09510 2.08656 2.09756 2.09905 2.07105 2.11415 2.09798 2.14806 2.02421 2.11092 -1.88284 2.33783 0.29423 -0.03050 3.12794 2.46645 -1.69058 0.39925 1.17962 -2.99473 -0.94515 -2.90434 -0.79550 1.25408 -2.79933 -0.72631 1.31765 1.29090 -2.91928 -0.87532 1.28653 -2.90317 -0.88752 -2.78453 -0.69105 1.32460 0.00697 -3.13311 0.00283 -3.14065 2.80080 -0.36227 0.71383 -2.44924 -1.46293 1.65719 -1.00508 2.09474 1.07352 -2.10984 -3.04010 0.05973 2.90570 -0.21970 0.86935 -2.25606 -1.31730 1.84049 1.09234 3.09652 -1.03392 -1.01644 0.98774 3.14048 -3.00939 -1.00521 1.14753 -1.10913 0.99871 3.07947 3.09307 -1.08227 0.99849 1.06291 -3.11243 -1.03167 -1.05747 1.06850 -3.13230 3.14060 -1.01662 1.06577 1.11802 -3.03920 -0.95681 3.11714 -0.01913 -0.00304 -3.13931 -3.11871 0.04555 0.00164 -3.11728 3.11017 -0.02161 0.00787 -3.12390 -3.11211 0.02788 -0.01233 3.12765 0.00150 3.14019 3.13776 -0.00673 0.00131 -3.13543 3.11967 -0.01706 0.00105 -3.13972 3.13267 -0.00810 0.00145 3.13799 -3.13723 -0.00069 -0.00286 -3.13939 3.13386 -0.00267 -0.00676 3.13680 3.13401 -0.00561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.007889 0.001822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.226710e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 8 13 6 42 13 7 9 10 19 24 11 12 13 8 25 26 27 28 14 29 30 15 31 32 16 17 18 19 33 34 35 36 37 38 20 39 21 40 23 41 43 22 44 22 45 46 24 47 48 1.4967 1.3707 1.4705 0.9984 1.2579 1.4813 1.4948 1.4979 1.3714 1.363 1.5426 1.5417 1.5594 1.5337 1.1038 1.1239 1.1027 1.1025 1.54 1.1035 1.1198 1.5407 1.1036 1.1205 1.4167 1.4148 1.4181 1.415 1.1044 1.1033 1.1057 1.1056 1.1036 1.1064 1.4113 1.095 1.4136 1.0933 1.4084 1.0947 1.0999 1.4151 1.0959 1.4134 1.096 1.096 1.4158 1.0946 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 8 6 7 7 9 19 2 2 2 11 11 12 4 4 4 8 8 25 1 1 1 7 7 27 4 4 4 14 14 29 4 4 4 15 15 31 6 6 16 6 6 18 1 1 3 9 9 9 33 33 34 10 10 10 36 36 37 11 11 20 11 11 21 12 12 23 5 5 12 16 16 22 17 17 22 20 20 21 18 18 24 5 5 23 1 2 4 4 4 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 13 42 9 10 10 24 11 12 13 12 13 13 8 25 26 25 26 26 7 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 17 17 18 19 19 3 6 6 33 34 35 34 35 35 36 37 38 37 38 38 20 39 39 21 40 40 23 41 41 12 43 43 22 44 44 22 45 45 21 46 46 24 47 47 23 48 48 117.7051 106.8885 112.8937 110.8847 111.5476 117.6739 107.8082 108.6303 106.2565 112.1941 110.4907 111.2059 114.9573 108.0882 112.3759 108.0982 106.2853 106.6629 110.6029 104.4806 108.3041 109.8745 113.3177 109.881 112.9802 108.197 110.7565 107.4069 110.1467 107.1046 114.524 107.2419 110.1371 108.1046 109.9825 106.4848 120.61 119.8617 119.5171 117.9583 123.8965 118.1043 125.0093 113.5063 121.4773 112.6865 109.8901 109.9384 108.2113 107.5963 108.3963 112.5634 111.0839 109.3793 108.4291 107.0635 108.1502 120.2382 119.7988 119.9624 120.1559 118.6958 121.1354 119.2386 119.6065 121.1524 123.2424 114.9309 121.8266 120.2384 119.731 120.0304 120.2986 119.6615 120.0393 119.5515 120.1828 120.2651 118.6629 121.1322 120.2048 123.0741 115.9787 120.9472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 13 13 13 8 8 42 42 42 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 24 24 19 19 2 2 12 12 13 13 2 2 11 11 13 13 2 2 11 11 12 12 4 4 4 25 25 25 26 26 26 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 6 6 17 17 6 6 16 16 6 6 19 19 6 6 18 18 11 11 39 39 11 11 40 40 12 12 41 41 16 16 44 44 17 17 45 45 18 18 47 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 8 8 8 13 13 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 19 19 24 24 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 7 27 28 3 6 11 12 13 8 25 26 8 25 26 14 29 30 14 29 30 15 31 32 15 31 32 12 43 23 48 16 17 16 17 16 17 18 19 18 19 18 19 1 3 1 3 1 3 1 27 28 1 27 28 1 27 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 20 39 20 39 21 40 21 40 23 41 23 41 5 43 5 43 22 44 22 44 22 45 22 45 24 47 24 47 21 46 21 46 20 46 20 46 5 48 5 -107.8833 133.9399 16.8509 -1.7541 179.2096 141.4224 -96.7754 22.9554 67.5891 -171.5826 -54.152 -166.4069 -45.5787 71.8519 -160.3069 -41.5266 75.5818 74.0456 -167.1741 -50.0656 73.762 -166.2888 -50.8048 -159.4876 -39.5384 75.9456 0.4005 -179.5154 0.1619 -179.9414 160.5114 -20.7139 40.9447 -140.2806 -83.7715 95.0032 -57.5248 120.1025 61.5602 -120.8125 -174.1196 3.5077 166.4112 -12.6632 49.7281 -129.3463 -75.5498 105.3758 62.6016 177.4332 -59.2285 -58.2212 56.6105 179.9487 -172.4104 -57.5788 65.7595 -63.4369 57.3244 176.5501 177.3253 -61.9134 57.3123 61.0081 -178.2306 -59.0049 -60.5783 61.2311 -179.4594 179.9543 -58.2363 61.0732 64.0704 -174.1202 -54.8107 178.6087 -1.0895 -0.1702 -179.8684 -178.6999 2.5925 0.0883 -178.6194 178.2172 -1.2199 0.4498 -178.9873 -178.3312 1.5791 -0.7071 179.2031 0.0853 179.9215 179.783 -0.3808 0.0789 -179.6433 178.7545 -0.9677 0.0625 -179.8897 179.4906 -0.4616 0.0819 179.7914 -179.7537 -0.0443 -0.164 -179.8731 179.5572 -0.1519 -0.389 179.7193 179.5637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:14,15,9,10,22,20,21,23,16,17,18,24,7,8,19,11,12,13,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:48OOO1NN2CCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s1s7;s4;s4;s6;s6;s1s3s6;s9;s10;s11;s11;s12;s5s12;s16;s17;s20s21;s18;s5s23;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.566057 0.000000 2.270446 2.661371 0.000000 2.947666 5.466834 3.514154 0.000000 4.434795 4.759627 4.938711 4.077899 0.000000 2.422944 1.435684 2.441783 4.466369 3.819832 0.000000 2.433763 5.707259 3.688597 1.498596 4.951400 4.596243 0.000000 1.464886 4.765116 2.726394 2.518885 5.350400 3.791567 1.529774 0.000000 3.609871 5.536319 3.229520 1.502743 4.936151 4.873401 2.487868 3.009491 0.000000 4.269910 6.745302 4.978577 1.504405 4.266697 5.683735 2.459079 3.837465 2.481211 0.000000 2.829842 2.363233 3.592482 5.399704 4.629624 1.518100 5.174279 4.251193 6.024144 6.560474 0.000000 3.178923 2.402169 3.329261 4.327640 2.421986 1.515025 4.815759 4.475131 4.898173 5.243443 2.512099 0.000000 1.361429 2.373706 1.210185 3.377054 4.267662 1.552388 3.372522 2.414936 3.618193 4.782091 2.556538 2.535731 0.000000 4.517977 5.543088 3.674259 2.485085 4.577236 5.089669 3.819590 4.298763 1.528923 3.036410 6.446418 4.800797 4.155173 0.000000 4.493959 6.959576 5.663800 2.495830 3.695812 5.731902 3.069027 4.396009 3.810198 1.527634 6.378859 5.076084 5.153962 4.232993 0.000000 2.806679 3.684596 4.349568 5.277987 4.594611 2.525281 4.835500 4.125906 6.200472 6.259262 1.402968 3.076228 3.167984 6.797257 5.833508 0.000000 4.023978 2.631023 4.406451 6.706967 5.828416 2.531663 6.437469 5.352091 7.195417 7.923923 1.400422 3.584696 3.595751 7.575317 7.778983 2.429270 0.000000 4.547025 2.788258 4.446014 5.605677 2.806742 2.506929 6.197668 5.867793 6.094323 6.393349 3.216170 1.402979 3.794336 5.745155 6.124833 3.900588 3.895262 0.000000 3.145141 3.653127 3.693401 3.394881 1.356894 2.569074 4.068597 4.182172 4.220115 4.036869 3.473215 1.408270 2.927589 4.135728 3.732460 3.555896 4.741427 2.417654 0.000000 3.990407 4.779682 5.604351 6.510063 5.769115 3.809493 5.888350 5.152917 7.488147 7.420917 2.421770 4.371141 4.461177 8.163663 6.870248 1.396210 2.799688 4.984793 4.858720 0.000000 4.921830 4.027708 5.649879 7.712216 6.791556 3.815128 7.259110 6.176769 8.329841 8.867670 2.421246 4.743228 4.774897 8.821835 8.580631 2.799288 1.398250 4.982127 5.782065 2.422491 0.000000 4.910343 4.917642 6.158910 7.629488 6.767065 4.314253 7.024689 6.093965 8.459713 8.649493 2.796308 5.062802 5.128415 9.081877 8.185774 2.422978 2.423309 5.445745 5.831629 1.399654 1.397793 0.000000 5.536486 4.146141 5.539025 6.048684 2.424790 3.792457 6.822452 6.768777 6.615215 6.539660 4.459936 2.416485 4.919209 6.066817 6.098433 4.885863 5.185421 1.395832 2.763085 5.897238 6.148456 6.460963 0.000000 5.450049 4.935243 5.708997 5.367451 1.358977 4.270660 6.253946 6.510466 6.081232 5.576208 5.009347 2.756252 5.071611 5.522755 4.997251 5.142747 5.994532 2.407433 2.333195 6.211556 6.932735 7.027874 1.404410 0.000000 2.635559 5.999600 4.376546 2.111753 4.706297 4.723215 1.117675 2.164667 3.427566 2.621431 5.066523 4.796212 3.774887 4.586662 2.629759 4.445843 6.380336 6.140578 3.939219 5.377777 7.058044 6.630081 6.670684 6.020773 0.000000 3.386880 6.683052 4.463607 2.192506 5.969614 5.637867 1.113384 2.158515 2.814409 2.774477 6.179261 5.917673 4.319915 4.271524 3.568894 5.807740 7.391060 7.298971 5.154830 6.763700 8.160948 7.886920 7.909054 7.292394 1.791007 0.000000 2.014375 5.338006 3.542106 3.482945 6.156763 4.356148 2.197035 1.104880 4.040266 4.646610 4.459449 5.186713 3.129405 5.385984 5.047345 4.146073 5.436761 6.557323 4.980201 4.917719 6.043534 5.819763 7.512072 7.299479 2.505680 2.514986 0.000000 2.112685 4.702034 2.274064 2.824501 5.862907 4.022082 2.213473 1.107943 2.718681 4.238609 4.690046 4.825017 2.485231 3.987649 5.080305 4.854193 5.651854 6.166085 4.673261 5.922546 6.591396 6.711353 7.128654 6.960649 3.116475 2.582902 1.818026 0.000000 3.125786 4.874046 2.344073 2.132203 5.283051 4.358402 2.633703 2.532803 1.118408 3.432238 5.490841 4.704013 2.960095 2.158630 4.615254 5.823120 6.541256 5.925127 4.334365 7.091586 7.691937 7.933802 6.660336 6.350447 3.663177 3.020345 3.548325 1.916276 0.000000 4.434576 6.565655 4.121689 2.187896 5.919876 5.920325 2.859651 3.530966 1.110033 2.736909 7.007820 5.997443 4.582383 2.179699 4.222756 7.114209 8.164935 7.202551 5.273016 8.346765 9.257552 9.340299 7.694506 7.095385 3.841268 2.740699 4.416098 3.157872 1.792441 0.000000 4.967733 6.954090 5.267023 2.130548 4.238547 6.035098 3.405090 4.639824 2.575975 1.115065 7.082933 5.434364 5.220184 2.552044 2.160501 6.933216 8.420973 6.440710 4.223319 8.167517 9.461160 9.351297 6.443549 5.430529 3.682032 3.718987 5.553292 4.866366 3.648049 2.819781 0.000000 4.886736 7.635998 5.650624 2.185633 5.359300 6.576105 2.674931 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2.157563 5.382760 6.663712 2.645448 4.154996 2.871855 1.120535 7.532293 6.333725 5.587776 3.782422 2.193016 7.387112 8.739594 7.553407 5.140659 8.479014 9.681023 9.568927 7.725044 6.722502 2.748731 2.582418 4.754649 4.582716 3.755919 2.632153 1.781959 0.000000 5.342101 6.387120 4.711595 2.859833 4.753974 5.988704 4.294525 5.081417 2.214397 2.913027 7.375060 5.591096 5.113552 1.104442 4.023645 7.808956 8.429882 6.657912 4.538071 9.166711 9.702738 10.036445 6.805947 5.925962 4.924530 4.685355 6.125807 4.929224 3.092366 2.575972 2.096641 3.556018 0.000000 4.213381 4.660255 3.119030 2.770156 4.135888 4.435369 4.018478 4.276890 2.178360 3.555185 5.894321 4.251525 3.635060 1.103330 4.462766 6.544243 6.836265 5.356756 3.530998 7.919896 8.164673 8.645681 5.774710 5.215002 4.725051 4.670243 5.378986 4.006478 2.489748 3.107598 3.180695 4.400674 1.788515 0.000000 5.378356 6.080646 4.113063 3.476133 5.839529 5.969279 4.626088 4.984768 2.180737 4.119779 7.368356 5.989700 4.916958 1.105682 5.404072 8.054670 8.187009 7.126675 5.276416 9.379481 9.495539 10.036710 7.559038 6.952433 5.526427 4.885653 6.017465 4.453907 2.461066 2.522493 3.598168 4.603260 1.783441 1.791609 0.000000 4.176480 6.971283 5.767973 2.867691 3.994173 5.675553 2.910516 4.105031 4.308379 2.214380 6.223915 5.065869 5.075523 5.062910 1.105643 5.689456 7.570643 6.077414 3.920562 6.670427 8.333040 7.943826 6.123750 5.166472 2.113521 3.504837 4.525442 4.986165 4.950741 4.657700 3.100199 2.592996 4.919417 5.136078 6.117168 0.000000 4.380004 6.278506 5.406251 2.849152 2.543996 5.176283 3.625207 4.649603 4.078313 2.194332 6.045512 4.223455 4.820826 4.270535 1.103617 5.757775 7.429681 5.095992 2.854543 6.949672 8.387448 8.184534 4.917098 3.771802 3.231778 4.435662 5.375516 5.327140 4.839018 4.652428 2.494976 3.116417 3.954261 4.140430 5.370623 1.792179 0.000000 5.595317 7.955738 6.743537 3.491449 4.274230 6.818106 4.095270 5.459782 4.624241 2.174694 7.601979 5.979973 6.250816 5.013424 1.106441 7.189563 8.974791 6.867879 4.629400 8.259516 9.852893 9.539933 6.625913 5.405788 3.611894 4.517766 6.039252 6.154067 5.539368 4.789911 2.489317 2.485796 4.490847 5.243670 6.030791 1.778928 1.789677 0.000000 2.914149 4.136709 4.626363 5.148750 4.029059 2.772226 4.749873 4.228720 6.271360 5.862911 2.178978 2.711639 3.370874 6.802632 5.256372 1.095011 3.438427 3.271406 3.198318 2.175860 3.917890 3.441966 4.088477 4.379231 4.282177 5.753121 4.359133 5.020865 6.143611 7.184158 6.569087 6.607405 7.239397 6.154460 7.704520 4.719253 4.797362 6.194198 0.000000 4.310149 2.334797 3.945856 7.006819 6.507090 2.734612 6.755093 5.479089 7.304195 8.292338 2.163836 4.058454 3.523889 7.527621 8.373798 3.429418 1.093285 4.376669 5.317002 3.917468 2.188981 3.448881 5.777086 6.672308 6.984099 7.602402 5.694772 5.429946 6.624890 8.310775 8.738331 9.069709 8.372227 6.680874 7.939408 8.148349 7.868232 9.452701 4.331303 0.000000 4.938825 2.799142 4.996851 6.695732 3.931339 2.712989 6.978281 6.399197 7.344769 7.466844 2.935238 2.177910 4.233242 7.130185 7.035791 3.445229 3.587946 1.094682 3.425269 4.400210 4.512552 4.864773 2.185660 3.433841 6.892559 8.080331 6.945833 6.718834 7.197610 8.448725 7.696837 8.491930 7.542101 6.110557 7.832754 7.023389 6.146887 7.912948 3.589733 3.799078 0.000000 3.673976 0.998434 2.070517 5.204695 4.887029 2.003051 5.546500 4.656824 5.157116 6.455879 3.201041 2.907308 2.312385 4.934987 6.817907 4.482727 3.513092 3.634940 3.733506 5.652124 4.920934 5.837531 4.818955 5.308455 6.044105 6.434474 5.409647 4.367086 4.619834 6.227561 6.591364 7.345248 5.757411 3.981554 5.257648 6.973636 6.239633 7.849342 4.774647 2.988088 3.644938 0.000000 2.577471 3.911805 3.185084 2.443291 2.088557 2.875730 3.117416 3.342334 3.382114 3.120663 3.995135 2.203026 2.551081 3.509876 3.028196 4.150282 5.293228 3.444947 1.099877 5.518075 6.422784 6.522425 3.871231 3.309202 3.163589 4.202129 4.242160 3.816416 3.654203 4.381621 3.443016 4.152625 3.793654 2.895740 4.515206 3.264641 2.404235 4.045409 3.492644 5.583859 4.361072 3.858108 0.000000 4.798721 5.847362 6.564995 7.341550 6.413758 4.744064 6.605100 5.885724 8.463173 8.048311 3.442724 5.020108 5.365126 9.162899 7.374689 2.174084 3.920336 5.212414 5.687061 1.095874 3.438545 2.180707 6.002876 6.531538 6.033970 7.418439 5.574565 6.675353 8.202596 9.290743 8.873757 8.625137 9.658388 8.553778 10.016964 6.615467 7.060468 8.225639 2.501647 5.013274 5.112391 6.619723 5.969878 0.000000 5.760482 4.758268 6.110825 8.756336 8.221096 4.734531 8.173693 6.842640 9.264024 9.971210 3.441561 5.876139 5.470438 9.725814 9.857795 3.918813 2.175462 5.989278 7.116327 3.438941 1.095954 2.179355 7.282033 8.269276 8.184067 8.933890 6.670248 6.989657 8.575670 10.195409 10.595263 10.641194 10.548780 8.953745 10.209915 9.388362 9.437695 10.908583 5.013823 2.521334 5.281709 5.483098 7.406212 4.347042 0.000000 5.954926 6.089504 7.154965 8.895603 8.185295 5.475655 8.115440 7.013986 9.748891 9.872830 3.933318 6.239364 6.178597 10.407956 9.451178 3.443768 3.445694 6.316825 7.260100 2.182424 2.181792 1.095974 7.373335 8.213167 7.799279 8.859623 6.623755 7.515041 9.237495 10.614033 10.653648 10.456805 11.088271 9.722075 11.090583 8.765486 9.113422 10.399849 4.347171 4.358170 5.811667 6.898883 7.557871 2.514511 2.514381 0.000000 6.486693 4.991789 6.736079 7.384443 3.421437 4.720978 7.951426 7.830703 8.170155 7.689623 5.155430 3.441098 5.988320 7.724460 6.933287 5.202616 6.042851 2.185403 3.866701 6.120552 6.848302 6.888546 1.094629 2.182228 7.691920 9.068980 8.473618 8.287791 8.352905 9.205503 7.735621 8.765691 7.779530 6.765523 8.535907 7.093413 5.877237 7.530343 4.867717 6.331073 2.540660 5.600993 4.964476 6.485271 7.668995 7.733081 0.000000 6.388750 6.025314 6.845670 6.243823 2.090192 5.417235 7.052352 7.423768 7.124254 6.093470 6.183552 3.875981 6.162045 6.631067 5.178439 6.037797 7.394048 3.432974 3.315363 7.143676 8.321102 8.216974 2.191576 1.096359 6.718446 8.087854 8.169802 7.968646 7.624288 8.003475 5.994308 7.135114 6.364069 5.897549 7.558297 5.564126 4.091851 5.517831 5.296496 7.743876 4.358692 6.342316 4.173631 7.337168 9.284023 9.116948 2.530326 0.000000 0.3300643 0.1768107 0.1499973 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= 280 281 281 281 281 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 16385 LenP2D= 50965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.50D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 277 277 278 278 278 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1071.72434306361 -1071.76252003528 -0.038176971666 -1072.01037116079 -0.247851125509 -1071.02965438626 0.980716774532 -1072.05093203039 -1.021277644137 -1072.15044814656 -0.099516116169 -1072.15184193257 -0.001393786007 -1072.15198056486 -0.000138632291 -1072.15202805253 -0.000047487666 -1072.15203655731 -0.000008504778 -1072.15211348634 -0.000076929036 -1072.15211392953 -0.000000443185 -1072.15211382436 0.000000105168 -1072.15211414214 -0.000000317780 -1072.15211416768 -0.000000025543 -1072.15211416891 -0.000000001226 -1072.15211416903 -0.000000000120 -1072.15211416898 0.000000000049 -1072.15211417 18 1.067731988539e+03 -6.849197220026e+03 2.534546149841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.60075485e-01 -5.16718459e-02 7.22454469e-02 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000596321 0.009465697 -0.001473987 0.020051663 -0.014322205 0.007299535 0.004600196 -0.065459841 0.005761782 -0.016035943 -0.007242412 0.005130504 -0.005775676 0.001216298 -0.011310870 -0.003811368 -0.010134644 0.005753766 0.004921766 0.007487956 -0.006884717 -0.010300109 0.001964557 0.005832751 0.009665524 0.004712295 0.008095338 0.011019458 -0.001852001 -0.002737854 -0.003746255 -0.001659794 -0.003159292 -0.007746421 0.002345818 -0.003759822 0.005141072 0.056289341 -0.005637516 0.003501617 -0.001589966 -0.000756684 0.007163132 0.002587456 -0.004141051 -0.004765937 0.001880346 -0.006975231 0.008418279 -0.008975187 0.003033565 0.008981664 -0.000696145 0.006941499 -0.008518934 0.001166500 0.004339762 -0.006060452 0.006142596 -0.002303841 0.005297584 0.001637056 0.006196259 0.000725901 0.009398912 0.006576225 0.004590311 0.001551279 -0.004594249 -0.003151675 0.001105237 -0.006399534 -0.000567997 -0.007441402 0.004404832 -0.003229529 -0.003183358 0.000479883 -0.005951143 -0.003930201 -0.002091022 -0.001513704 0.004796049 0.000891633 -0.002744076 0.000129760 -0.010730635 -0.005612781 -0.000140152 -0.001055474 -0.002322636 0.005266354 0.005602079 -0.003902746 -0.001969666 0.003542944 -0.002012100 -0.002240759 -0.004935361 0.001855235 0.002494564 0.001901359 0.000178902 -0.006724149 0.001197101 -0.004521796 0.004576024 0.003125390 0.001573530 -0.001558274 -0.000821147 -0.004724304 0.001430450 -0.005510850 0.000302680 0.001458994 -0.000920873 -0.001345985 -0.000016500 -0.001262546 -0.000146382 -0.000413465 0.000697935 -0.003201869 0.001930427 0.000234826 0.007713443 -0.001257222 -0.002449045 -0.003128807 0.003790279 -0.000972582 0.003351681 0.000473990 0.003593348 0.000284310 0.004398575 0.002853929 0.004665530 0.001030073 -0.002428858 0.000238826 0.000080460 -0.000173207 0.065459841 0.008902586 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.16772264398 -1072.16774572302 -0.000023079042 -1072.16774542407 0.000000298957 -1072.16774591506 -0.000000490996 -1072.16774594737 -0.000000032303 -1072.16774596358 -0.000000016217 -1072.16774596423 -0.000000000649 -1072.16774596422 0.000000000016 -1072.16774596427 -0.000000000049 -1072.16774596 9 1.066843180269e+03 -6.777636993572e+03 2.499277866520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 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 V V V V V V V V V V V V V V V V V V V V V -18.823823 -18.781247 -18.762937 -13.996991 -13.995017 -10.045343 -9.991194 -9.967533 -9.935017 -9.934942 -9.927747 -9.926257 -9.920320 -9.917755 -9.917399 -9.916814 -9.915602 -9.905848 -9.905342 -9.904548 -9.904088 -9.900652 -9.878213 -9.872684 -1.029388 -0.957152 -0.931199 -0.860726 -0.840256 -0.779112 -0.744493 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80.069439 80.070956 105.848040 105.841964 105.841585 1.066843180269D+03 PT13417.600S 2017-11-19T21:33:44.000+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 41 42 43 44 45 46 47 48 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.245324 -0.481631 -0.218086 -0.136352 -0.012435 -0.078059 -0.313347 -0.354779 -0.317376 -0.277287 0.372719 0.407368 0.177124 -0.708376 -0.737908 -0.323049 -0.408787 -0.309825 -0.491104 -0.256469 -0.223108 -0.245580 -0.187478 -0.369166 0.218782 0.191043 0.232692 0.245124 0.235836 0.189907 0.206077 0.180214 0.208901 0.244888 0.217232 0.202397 0.293795 0.213798 0.247863 0.293670 0.280479 0.369224 0.303353 0.229296 0.229561 0.229949 0.233148 0.241086 0.00000 -10.04534 -9.99119 -9.96753 -9.93502 -9.93494 -9.92775 -9.92626 -9.92032 -9.91776 -9.91740 -9.91681 -9.91560 -9.90585 -9.90534 -9.90455 -9.90409 -9.90065 -9.87821 -9.87268 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13238 0.85926 0.94944 0.90278 0.98000 1.19655 1.24586 0.14135 0.37228 0.45539 1.13235 0.85939 0.94291 0.93163 1.12250 0.98992 1.32568 0.41250 0.23070 0.51320 1.13253 0.85915 0.97225 0.87093 1.29250 1.04934 1.03493 0.45146 0.21431 0.38588 1.15945 0.83085 0.83049 0.78056 1.18186 0.91925 0.89260 0.39193 0.08282 0.06110 1.15979 0.83028 0.89005 0.75498 1.03648 0.84428 1.03220 0.14863 0.23775 0.08226 1.17442 0.81361 0.72998 0.68967 0.78611 0.84290 0.89956 0.05484 0.00662 0.10969 1.17433 0.81419 0.73352 0.61601 0.88499 0.91711 0.83562 0.14398 0.15595 0.03992 1.17443 0.81406 0.74771 0.64591 0.69978 0.94574 0.93416 0.04583 0.19146 0.12457 1.17435 0.81424 0.73290 0.62047 0.91331 0.77936 0.93081 0.14186 0.04304 0.16210 1.17436 0.81423 0.73349 0.61333 0.89374 0.91122 0.81518 0.14684 0.10973 0.08056 1.17439 0.81391 0.75150 0.42859 0.82830 0.87826 0.88048 0.12083 -0.17477 -0.08018 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0.240614 0.209661 0.196659 0.294043 0.207487 0.250155 0.281647 0.269664 0.368017 0.308100 0.225510 0.226006 0.227421 0.229355 0.240271 0.00000 -9.65704810e-01 3.57469091e-01 2.75089369e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4546 0.9086 0.6992 2.7091 -127.9379 -137.7202 -140.4387 5.6099 -4.0733 2.4690 7.4277 -2.3546 -5.0731 5.6099 -4.0733 2.4690 114.9550 -55.3301 -29.8412 49.4860 -29.1503 -28.5206 76.8463 -2.3404 -8.9593 -7.9499 -3902.8928 -2767.6407 -3913.9865 -809.2342 -673.3140 -890.4682 -540.9176 -528.6878 -595.0125 -1155.0922 -1252.0243 -1087.9268 -252.2598 -182.9757 -202.3874 0 -1072.167746 5.941E-9 1.56E-5 5.5222997,-1.7505825,-3.7717172,4.1708136,-3.0283887,1.8356657 C01 [X(C19H24N2O3)] -0.9657048 0.3574691 0.2750894 @ -0.000008337 0.000008702 -0.000022253 -0.000013475 0.000003483 0.000004769 -0.000005644 0.000016047 -0.000002789 0.000006616 -0.000008585 -0.000004504 0.000008327 0.000000185 0.000008680 0.000061239 0.000025670 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-0.000009686 -0.000003089 0.000003277 0.000008667 0.000000635 0.000001766 0.000002567 -0.000000457 0.000003038 0.000008461 0.000001911 0.000004202 0.000010238 0.000004894 0.000001428 0.000001536 0.000000888 -0.000003512 0.000005074 0.000000734 0.000005439 0.000003290 0.000012863 0.000000664 -0.000000644 0.000004463 -0.000004662 0.000010106 0.000001891 0.000003432 0.000000010 0.000008340 -0.000001297 -0.000000905 -0.000001440 -0.000007542 -0.000001873 0.000004930 -0.000006614 -0.000002711 0.000001720 0.000001130 0.000001881 0.000007460 0.000007478 -0.000001523 0.000002809 304.21489999999983 AuxInfo=1/0/N:14,15,9,10,22,20,21,23,16,17,18,24,7,8,19,11,12,13,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:48OOO1NN2CCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s1s7;s4;s4;s6;s6;s1s3s6;s9;s10;s11;s11;s12;s5s12;s16;s17;s20s21;s18;s5s23;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000211322 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:14,15,9,10,22,20,21,23,16,17,18,24,7,8,19,11,12,13,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:48OOO1NN2CCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s1s7;s4;s4;s6;s6;s1s3s6;s9;s10;s11;s11;s12;s5s12;s16;s17;s20s21;s18;s5s23;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10282.inp" -scrdir="/scratch/" chk=000211322-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 000211322 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000276 0.000068 0.079737 0.024994 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.317919e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2139.3482474561 288 672 288 88 88 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 48 48 48 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 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:14,15,9,10,22,20,21,23,16,17,18,24,7,8,19,11,12,13,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:48OOO1NN2CCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s1s7;s4;s4;s6;s6;s1s3s6;s9;s10;s11;s11;s12;s5s12;s16;s17;s20s21;s18;s5s23;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655319 0.000000 2.332296 2.663544 0.000000 3.040720 5.575123 3.600231 0.000000 4.430838 4.714548 4.953325 4.219319 0.000000 2.452683 1.470477 2.462287 4.640714 3.879078 0.000000 2.491548 5.796733 3.746679 1.481272 5.013394 4.697648 0.000000 1.496657 4.868839 2.803965 2.542381 5.371215 3.849432 1.533731 0.000000 3.801906 5.765961 3.462725 1.494839 5.139722 5.164073 2.480222 3.116670 0.000000 4.287184 6.767219 5.031810 1.497927 4.299943 5.771066 2.453555 3.842353 2.474491 0.000000 2.884725 2.435008 3.577928 5.637703 4.849607 1.542569 5.334828 4.309465 6.323572 6.736515 0.000000 3.136844 2.446937 3.424787 4.520749 2.451604 1.541676 4.879520 4.491922 5.246108 5.319438 2.559872 0.000000 1.370681 2.424455 1.257942 3.489592 4.276122 1.559430 3.428110 2.454844 3.868347 4.825298 2.548622 2.558875 0.000000 4.633936 5.636369 3.740871 2.530579 4.845555 5.310695 3.828434 4.341473 1.540043 3.141337 6.692806 5.174131 4.299799 0.000000 4.495499 6.919593 5.677790 2.556058 3.614504 5.761378 3.146438 4.424713 3.842605 1.540705 6.553656 5.023883 5.151890 4.339857 0.000000 3.098027 3.745547 4.538464 5.760212 4.812114 2.571399 5.285887 4.462946 6.723082 6.655471 1.416701 2.999401 3.336039 7.248627 6.207322 0.000000 3.910275 2.743039 4.163202 6.779302 6.167249 2.560138 6.399033 5.170868 7.289999 7.984660 1.414763 3.773917 3.428110 7.647522 7.910800 2.446132 0.000000 4.473627 2.966286 4.672902 5.853951 2.836742 2.537288 6.252469 5.877688 6.578459 6.505687 3.112040 1.418123 3.870658 6.342066 6.022219 3.450352 4.100005 0.000000 3.157749 3.578526 3.659750 3.538203 1.371392 2.609996 4.152760 4.216574 4.412012 4.079178 3.691401 1.414978 2.909426 4.319741 3.713760 3.842446 5.005255 2.429770 0.000000 4.217074 4.864209 5.728747 6.972563 6.100970 3.869171 6.309119 5.417502 7.962238 7.838172 2.452038 4.367252 4.576553 8.589835 7.323000 1.411279 2.824473 4.605629 5.219871 0.000000 4.846394 4.143804 5.438593 7.836764 7.218106 3.862895 7.268289 6.015529 8.448169 8.995120 2.451333 4.931841 4.645831 8.930874 8.813689 2.822883 1.413574 5.110309 6.127020 2.443945 0.000000 4.978115 5.029198 6.113766 7.925877 7.195925 4.379692 7.233051 6.126990 8.750930 8.935330 2.837347 5.177153 5.121763 9.354396 8.560952 2.450616 2.451888 5.327536 6.221956 1.415059 1.413378 0.000000 5.461217 4.273004 5.756496 6.296226 2.443051 3.835692 6.866947 6.771011 7.096632 6.648029 4.433134 2.438412 4.992500 6.715092 5.956716 4.511172 5.470415 1.408411 2.772709 5.592464 6.390947 6.449637 0.000000 5.398761 4.963274 5.829739 5.564504 1.362995 4.321308 6.295913 6.512112 6.436428 5.648259 5.118185 2.780199 5.111215 6.025984 4.858487 5.062512 6.333027 2.429211 2.339814 6.237206 7.305893 7.270640 1.415815 0.000000 2.700205 6.130266 4.447690 2.104277 4.790436 4.859867 1.103848 2.150038 3.412145 2.562046 5.303730 4.854055 3.843718 4.622766 2.692482 4.967401 6.468727 6.132051 4.074897 5.903874 7.213415 6.971179 6.639291 6.021981 0.000000 3.430134 6.756000 4.498833 2.173662 6.067238 5.722690 1.123891 2.140609 2.739245 2.846304 6.303679 5.990368 4.358389 4.245487 3.747554 6.246482 7.274407 7.371083 5.257584 7.166997 8.079860 8.035383 7.983729 7.372864 1.786917 0.000000 2.069125 5.510505 3.652802 3.475730 6.174452 4.441599 2.172138 1.102697 4.102116 4.610592 4.541138 5.190987 3.196419 5.408244 5.055011 4.503903 5.272604 6.510607 5.033530 5.202837 5.882094 5.854076 7.447271 7.257835 2.459270 2.446376 0.000000 2.119435 4.770939 2.338035 2.858699 5.898448 4.049394 2.215076 1.102525 2.868818 4.290757 4.667315 4.872635 2.507622 4.028852 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4.154996 2.871855 1.120535 7.532292 6.333726 5.587776 3.782421 2.193016 7.387112 8.739594 7.553408 5.140659 8.479013 9.681023 9.568928 7.725044 6.722502 2.748731 2.582418 4.754649 4.582716 3.755919 2.632152 1.781959 0.000000 5.342101 6.387120 4.711596 2.859833 4.753974 5.988704 4.294525 5.081418 2.214398 2.913028 7.375060 5.591097 5.113552 1.104442 4.023645 7.808957 8.429882 6.657913 4.538071 9.166711 9.702738 10.036446 6.805947 5.925963 4.924531 4.685356 6.125808 4.929224 3.092366 2.575972 2.096642 3.556019 0.000000 4.213380 4.660255 3.119030 2.770156 4.135888 4.435369 4.018477 4.276890 2.178360 3.555184 5.894320 4.251525 3.635060 1.103330 4.462765 6.544243 6.836265 5.356756 3.530997 7.919895 8.164673 8.645681 5.774710 5.215002 4.725051 4.670243 5.378986 4.006478 2.489748 3.107598 3.180694 4.400674 1.788514 0.000000 5.378356 6.080647 4.113064 3.476134 5.839529 5.969279 4.626088 4.984769 2.180737 4.119780 7.368356 5.989701 4.916958 1.105683 5.404072 8.054671 8.187009 7.126676 5.276416 9.379482 9.495539 10.036710 7.559038 6.952433 5.526427 4.885654 6.017466 4.453908 2.461066 2.522494 3.598169 4.603261 1.783441 1.791609 0.000000 4.176479 6.971282 5.767973 2.867690 3.994173 5.675553 2.910516 4.105031 4.308379 2.214380 6.223914 5.065869 5.075523 5.062910 1.105643 5.689456 7.570643 6.077414 3.920562 6.670426 8.333040 7.943826 6.123750 5.166472 2.113521 3.504837 4.525442 4.986164 4.950740 4.657700 3.100199 2.592996 4.919417 5.136077 6.117168 0.000000 4.380004 6.278506 5.406251 2.849152 2.543996 5.176284 3.625207 4.649603 4.078313 2.194332 6.045511 4.223455 4.820827 4.270534 1.103617 5.757776 7.429681 5.095992 2.854543 6.949672 8.387448 8.184534 4.917098 3.771802 3.231778 4.435662 5.375516 5.327140 4.839018 4.652428 2.494976 3.116417 3.954262 4.140430 5.370623 1.792179 0.000000 5.595316 7.955738 6.743537 3.491448 4.274230 6.818106 4.095270 5.459782 4.624242 2.174695 7.601978 5.979973 6.250817 5.013424 1.106441 7.189564 8.974790 6.867879 4.629400 8.259515 9.852893 9.539934 6.625913 5.405787 3.611895 4.517766 6.039253 6.154067 5.539368 4.789911 2.489317 2.485796 4.490848 5.243670 6.030791 1.778928 1.789677 0.000000 2.914150 4.136709 4.626363 5.148750 4.029059 2.772227 4.749873 4.228720 6.271360 5.862911 2.178978 2.711639 3.370875 6.802631 5.256372 1.095011 3.438427 3.271406 3.198318 2.175860 3.917890 3.441966 4.088477 4.379231 4.282177 5.753121 4.359133 5.020864 6.143612 7.184158 6.569086 6.607405 7.239398 6.154460 7.704521 4.719253 4.797362 6.194198 0.000000 4.310149 2.334797 3.945856 7.006819 6.507089 2.734611 6.755092 5.479089 7.304195 8.292338 2.163836 4.058453 3.523889 7.527621 8.373798 3.429417 1.093284 4.376669 5.317001 3.917468 2.188981 3.448880 5.777085 6.672308 6.984099 7.602403 5.694772 5.429946 6.624891 8.310775 8.738331 9.069708 8.372227 6.680874 7.939409 8.148348 7.868232 9.452701 4.331303 0.000000 4.938825 2.799142 4.996851 6.695732 3.931339 2.712990 6.978280 6.399197 7.344770 7.466843 2.935238 2.177910 4.233243 7.130185 7.035791 3.445230 3.587946 1.094681 3.425269 4.400210 4.512553 4.864773 2.185659 3.433841 6.892559 8.080332 6.945833 6.718834 7.197611 8.448725 7.696836 8.491930 7.542101 6.110557 7.832755 7.023389 6.146887 7.912948 3.589733 3.799078 0.000000 3.673977 0.998434 2.070518 5.204696 4.887029 2.003051 5.546501 4.656825 5.157117 6.455879 3.201041 2.907308 2.312385 4.934988 6.817907 4.482728 3.513092 3.634941 3.733506 5.652124 4.920934 5.837531 4.818955 5.308455 6.044106 6.434475 5.409648 4.367087 4.619835 6.227561 6.591364 7.345248 5.757412 3.981554 5.257648 6.973637 6.239633 7.849342 4.774647 2.988088 3.644939 0.000000 2.577471 3.911805 3.185084 2.443291 2.088557 2.875730 3.117416 3.342335 3.382114 3.120662 3.995134 2.203026 2.551082 3.509876 3.028196 4.150282 5.293228 3.444947 1.099877 5.518075 6.422784 6.522426 3.871230 3.309202 3.163590 4.202129 4.242161 3.816416 3.654203 4.381621 3.443016 4.152625 3.793655 2.895739 4.515207 3.264641 2.404235 4.045409 3.492644 5.583859 4.361072 3.858108 0.000000 4.798721 5.847362 6.564995 7.341550 6.413758 4.744064 6.605100 5.885724 8.463173 8.048311 3.442724 5.020107 5.365127 9.162898 7.374690 2.174083 3.920336 5.212414 5.687061 1.095874 3.438546 2.180707 6.002876 6.531538 6.033970 7.418439 5.574565 6.675353 8.202597 9.290743 8.873757 8.625137 9.658389 8.553778 10.016964 6.615467 7.060469 8.225639 2.501646 5.013273 5.112390 6.619723 5.969878 0.000000 5.760483 4.758268 6.110825 8.756336 8.221095 4.734531 8.173693 6.842640 9.264024 9.971210 3.441561 5.876138 5.470438 9.725814 9.857795 3.918812 2.175462 5.989278 7.116327 3.438940 1.095953 2.179354 7.282032 8.269276 8.184066 8.933890 6.670248 6.989657 8.575670 10.195409 10.595262 10.641193 10.548780 8.953745 10.209915 9.388361 9.437695 10.908583 5.013822 2.521335 5.281709 5.483099 7.406212 4.347041 0.000000 5.954927 6.089504 7.154965 8.895603 8.185296 5.475655 8.115440 7.013986 9.748891 9.872829 3.933318 6.239363 6.178597 10.407956 9.451178 3.443767 3.445694 6.316825 7.260100 2.182425 2.181792 1.095973 7.373335 8.213167 7.799279 8.859623 6.623755 7.515041 9.237495 10.614033 10.653647 10.456805 11.088271 9.722075 11.090583 8.765486 9.113422 10.399849 4.347170 4.358170 5.811667 6.898883 7.557871 2.514511 2.514380 0.000000 6.486693 4.991789 6.736079 7.384442 3.421437 4.720978 7.951426 7.830703 8.170155 7.689622 5.155430 3.441098 5.988320 7.724460 6.933287 5.202616 6.042851 2.185403 3.866701 6.120551 6.848303 6.888547 1.094629 2.182228 7.691920 9.068980 8.473618 8.287790 8.352905 9.205502 7.735620 8.765690 7.779530 6.765523 8.535907 7.093413 5.877236 7.530343 4.867717 6.331072 2.540659 5.600993 4.964476 6.485271 7.668995 7.733081 0.000000 6.388750 6.025314 6.845670 6.243823 2.090192 5.417236 7.052351 7.423768 7.124254 6.093470 6.183552 3.875982 6.162046 6.631067 5.178439 6.037797 7.394048 3.432974 3.315364 7.143676 8.321102 8.216974 2.191576 1.096359 6.718446 8.087854 8.169803 7.968646 7.624288 8.003475 5.994308 7.135113 6.364070 5.897549 7.558297 5.564126 4.091850 5.517831 5.296496 7.743875 4.358692 6.342317 4.173631 7.337168 9.284023 9.116948 2.530326 0.000000 C19H24N2O3 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 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:14,15,9,10,22,20,21,23,16,17,18,24,7,8,19,11,12,13,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:48OOO1NN2CCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s1s7;s4;s4;s6;s6;s1s3s6;s9;s10;s11;s11;s12;s5s12;s16;s17;s20s21;s18;s5s23;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s15;s15;s15;s16;s17;s18;s2;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3300643 0.1768107 0.1499973 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= 18528 NPrTT= 94104 LenC2= 16385 LenP2D= 50965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.50D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 277 278 278 278 279 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1071.74736460721 -1071.88463184998 -0.137267242773 -1071.97506777307 -0.090435923083 -1071.18576655052 0.789301222548 -1072.09575246556 -0.909985915046 -1072.14927121844 -0.053518752876 -1072.16645683653 -0.017185618087 -1072.16749502404 -0.001038187508 -1072.16752609158 -0.000031067540 -1072.16755836928 -0.000032277708 -1072.16772626838 -0.000167899092 -1072.16772649199 -0.000000223613 -1072.16772679851 -0.000000306521 -1072.16772711314 -0.000000314629 -1072.16772717032 -0.000000057177 -1072.16772717202 -0.000000001703 -1072.16772717223 -0.000000000209 -1072.16772717229 -0.000000000067 -1072.16772717231 -0.000000000014 -1072.16772717 19 1.066843300125e+03 -6.777637215820e+03 2.499277941067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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= 41616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049239. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 3.70D+02 5.91D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.24D+02 3.07D+00. 144 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 5.54D-01 5.59D-02. 144 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.57D-04 9.33D-04. 87 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 4.10D-08 2.27D-05. 10 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 4.38D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.21D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 676 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.603 15.297 215.652 -2.277 -6.929 196.957 428.272 33.448 364.198 -16.122 -30.445 392.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6529.500S 2017-11-19T22:01:21.000+01:00 -18.82383 -18.78121 -18.76292 -13.99699 -13.99504 -10.04531 -9.99119 -9.96753 -9.93502 -9.93494 -9.92775 -9.92626 -9.92033 -9.91776 -9.91741 -9.91682 -9.91561 -9.90584 -9.90534 -9.90455 -9.90409 -9.90065 -9.87822 -9.87269 -1.02938 -0.95714 -0.93119 -0.86073 -0.84027 -0.77911 -0.74449 -0.71972 -0.70303 -0.68351 -0.68263 -0.67215 -0.65279 -0.63022 -0.59082 -0.57008 -0.56191 -0.55658 -0.54358 -0.53707 -0.51903 -0.49868 -0.49114 -0.47363 -0.46211 -0.44485 -0.43732 -0.43441 -0.42625 -0.42270 -0.41348 -0.40825 -0.39628 -0.39271 -0.38992 -0.38088 -0.37804 -0.37163 -0.37021 -0.36616 -0.35320 -0.34868 -0.34543 -0.33457 -0.32611 -0.32393 -0.32230 -0.31452 -0.31161 -0.30878 -0.30455 -0.29962 -0.29125 -0.28671 -0.28611 -0.27153 -0.26018 -0.25610 -0.24198 -0.22682 -0.22323 -0.21811 -0.19867 -0.17113 -0.06735 -0.06111 -0.04925 -0.03657 -0.03280 0.03355 0.05444 0.07581 0.07940 0.08459 0.09100 0.09869 0.10397 0.10439 0.10803 0.11741 0.11754 0.12074 0.13116 0.13315 0.13769 0.13988 0.14036 0.14581 0.14902 0.15092 0.15664 0.15991 0.16239 0.16438 0.17192 0.17668 0.18179 0.18602 0.18730 0.19467 0.19552 0.19584 0.20385 0.20879 0.21147 0.21385 0.21553 0.23144 0.23620 0.24676 0.25258 0.26089 0.26243 0.26830 0.27127 0.27467 0.27807 0.28396 0.28844 0.29217 0.29940 0.30798 0.31642 0.31854 0.32452 0.33235 0.33402 0.33965 0.34495 0.34532 0.35065 0.35791 0.35913 0.36421 0.36505 0.36777 0.37602 0.37984 0.38607 0.39266 0.40015 0.40504 0.40617 0.41329 0.42005 0.42115 0.42364 0.43440 0.44493 0.44903 0.45592 0.46100 0.46588 0.46729 0.48083 0.48424 0.48755 0.49656 0.50272 0.51105 0.52000 0.53575 0.54289 0.56000 0.56848 0.57467 0.59365 0.59678 0.61887 0.62700 0.63049 0.63793 0.64385 0.66133 0.66905 0.67809 0.69997 0.71407 0.71896 0.72836 0.73907 0.75885 0.77535 0.79354 0.80596 0.83426 0.84186 0.85800 0.87014 0.87750 0.89236 0.89704 0.90994 0.91665 0.92060 0.93226 0.93930 0.94191 0.95391 0.96358 0.97815 0.98404 0.99128 1.00506 1.01316 1.01820 1.03634 1.05604 1.07019 1.07708 1.07994 1.09843 1.11084 1.12078 1.13316 1.13930 1.15421 1.16132 1.16810 1.18382 1.19720 1.21068 1.23201 1.23999 1.27431 1.29143 1.29306 1.31917 1.36208 1.37565 1.38908 1.39432 1.43969 1.46197 1.50688 1.52122 1.62029 1.70255 1.78561 1.82845 22.29177 22.39244 22.47750 22.48542 22.52027 22.53569 22.56259 22.56992 22.57367 22.59618 22.62167 22.65022 22.65855 22.66318 22.68288 22.70184 22.70406 22.74504 22.78279 31.53656 31.54037 41.51214 41.53699 41.58278 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 41 42 43 44 45 46 47 48 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.235447 -0.460985 -0.263716 -0.131268 -0.016768 -0.106819 -0.315495 -0.323696 -0.312376 -0.292615 0.378410 0.439197 0.177769 -0.680049 -0.713283 -0.353823 -0.397204 -0.273618 -0.518434 -0.234339 -0.222056 -0.243897 -0.195548 -0.360127 0.225449 0.185184 0.231581 0.241095 0.220845 0.185293 0.207309 0.177458 0.207366 0.240574 0.209657 0.196679 0.294050 0.207507 0.250229 0.281600 0.269587 0.367971 0.308177 0.225479 0.225998 0.227441 0.229384 0.240274 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 24 O O O N N C C C C C C C C C C C C C C C C C C C -0.235447 -0.093014 -0.263716 -0.131268 -0.016768 -0.106819 0.095138 0.148980 0.093762 0.092151 0.378410 0.439197 0.177769 -0.022452 -0.015047 -0.103595 -0.115604 -0.004031 -0.210257 -0.008860 0.003942 -0.016457 0.033835 -0.119852 0.00000 2.73667837e-01 -6.86191526e-01 -7.67829324e-01 2.56603105e+02 1.52965988e+01 2.15652415e+02 -2.27711001e+00 -6.92922207e+00 1.96957464e+02 -14.1654 -5.5990 -0.0002 0.0003 0.0006 5.4858 11.2415 33.7656 36.4367 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.8856 33.6867 36.0571 44.4265 49.5842 61.1031 69.0791 78.6111 80.8413 99.0649 102.9596 152.7159 168.3800 197.8765 211.1456 239.2104 246.9975 254.2776 281.0536 284.6565 293.8372 303.3044 308.8297 327.1250 353.4654 381.9242 394.6363 403.8076 422.4374 429.6697 454.8096 464.3788 518.6844 536.0816 575.2738 597.8566 615.7993 617.6935 675.7518 694.6003 703.8894 707.9227 727.5806 745.6225 772.7809 793.7029 801.2022 813.8538 819.1201 859.8164 905.3515 906.2380 912.4423 921.6260 940.8945 947.1508 969.8535 984.3721 984.6874 990.8983 997.2925 999.0356 1005.2316 1016.2216 1026.4492 1027.2762 1031.5148 1066.8094 1074.3246 1084.8190 1086.4537 1097.2570 1113.7476 1128.6096 1151.2050 1170.6351 1173.6834 1182.8728 1186.6681 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