Gaussian 09 GINC-KIMIK2029 CBGUSER 000236676 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.18009999999987 0 1 AuxInfo=1/0/N:12,9,10,11,20,15,16,17,18,13,8,6,7,14,19,4,5,3,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:46OOOCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s4;s2s6;s5;s4;s4;s5;s7;s8;s13;s14;s14;s15;s16;s3s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4997.inp" -scrdir="/scratch/" chk=000236676.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 000236676 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 4 5 5 7 19 20 6 9 10 8 11 7 21 22 12 23 13 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 38 39 15 16 17 40 18 41 19 42 19 43 44 45 46 1.4518 1.4318 1.4324 1.4509 1.3815 1.4464 1.5407 1.5309 1.5322 1.5388 1.5271 1.5321 1.1028 1.1095 1.5222 1.1123 1.535 1.1074 1.1073 1.0936 1.0977 1.0972 1.0975 1.0974 1.0926 1.0973 1.0959 1.0957 1.0986 1.0937 1.0981 1.5016 1.1114 1.1111 1.4089 1.3997 1.3894 1.0902 1.4 1.09 1.4104 1.0868 1.3981 1.0836 1.0976 1.0937 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 4 5 19 1 1 1 6 6 9 1 1 1 2 2 8 4 4 4 7 7 21 2 2 2 6 6 12 5 5 5 13 13 24 4 4 4 26 26 27 4 4 4 29 29 30 5 5 5 32 32 33 7 7 7 35 35 36 8 8 8 14 14 38 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 3 3 17 3 3 3 44 44 45 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 5 7 20 6 9 10 9 10 10 2 8 11 8 11 11 7 21 22 21 22 22 6 12 23 12 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 16 16 17 40 40 18 41 41 19 42 42 19 43 43 17 18 18 44 45 46 45 46 46 121.0106 116.4937 117.7236 109.9995 109.4777 101.6608 112.4407 111.4781 111.2496 110.7707 105.2014 111.2333 105.3997 110.7929 113.1778 111.1473 110.7102 109.0212 110.9655 108.863 105.9653 108.372 103.623 107.955 113.3046 111.5911 111.5059 111.5554 109.0218 109.091 110.0238 110.0699 106.96 111.68 110.3699 112.025 107.7648 108.03 106.748 110.8617 110.7927 111.8362 106.233 108.5517 108.3629 112.0084 110.8518 110.8629 107.0243 107.5429 108.3723 111.1491 111.8169 110.717 108.2723 106.2319 108.4439 111.1164 109.0971 109.0378 111.1827 111.2617 104.9362 120.113 120.4929 119.3928 120.7804 119.5596 119.66 121.0286 119.7909 119.1805 118.616 121.8497 119.5342 118.374 119.8831 121.743 112.5383 125.654 121.8077 101.844 110.3645 110.3613 110.977 110.9808 111.8869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 5 5 5 4 4 4 7 7 7 5 5 5 20 20 19 19 19 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 8 8 8 4 4 4 21 21 21 22 22 22 2 2 2 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 8 8 38 38 39 39 13 13 16 16 13 13 15 15 14 14 40 40 14 14 41 41 15 15 42 42 16 16 43 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 5 5 5 5 5 5 7 7 7 19 19 20 20 20 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 9 10 2 8 11 1 8 11 6 12 23 17 18 44 45 46 7 21 22 7 21 22 7 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 24 25 13 24 25 13 24 25 32 33 34 32 33 34 32 33 34 2 12 23 2 12 23 2 12 23 35 36 37 35 36 37 35 36 37 14 38 39 14 38 39 14 38 39 15 16 15 16 15 16 17 40 17 40 18 41 18 41 19 42 19 42 19 43 19 43 3 18 3 18 3 17 3 17 43.4795 -80.5493 161.7065 -43.693 -157.1066 79.9961 50.7288 164.0167 -73.2128 -58.0206 -178.646 62.9912 -179.8712 0.1501 179.919 62.0138 -62.1727 -47.4149 -171.2214 72.5867 74.8766 -48.93 -165.1218 -159.3988 76.7947 -39.3972 -169.8294 -49.9718 68.8305 67.5845 -172.5579 -53.7556 -58.2642 61.5935 -179.6043 -56.3415 61.3497 -177.6406 60.8189 178.5101 -60.4802 -172.8005 -55.1093 65.9005 59.3729 -62.3364 -178.8129 -57.7574 -179.4667 64.0568 -178.9869 59.3038 -57.1727 -60.6422 58.822 179.2273 63.0342 -177.5016 -57.0963 -178.8298 -59.3656 61.0397 54.7712 169.1829 -63.9646 178.4322 -67.1561 59.6965 -65.3244 49.0874 175.9399 56.3685 177.4981 -61.4546 -60.8583 60.2713 -178.6814 172.2443 -66.6261 54.4211 179.7421 56.8114 -57.2683 -59.1303 177.9391 63.8594 58.4954 -64.4353 -178.515 -89.0056 90.5817 32.7163 -147.6964 149.2934 -31.1192 179.8331 -0.1241 0.2413 -179.716 -179.844 0.0981 -0.2537 179.6884 -0.0857 179.9048 179.8715 -0.138 0.1097 -179.8981 -179.8328 0.1595 179.9588 -0.0616 -0.0319 179.9476 -179.9731 0.0501 0.0348 -179.942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 276 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 46 46 46 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= 74418 LenC2= 12719 LenP2D= 39806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.11D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00165 0.00266 0.00324 0.00344 0.00368 0.00465 0.00575 0.01073 0.01278 0.01502 0.01928 0.02000 0.02012 0.02024 0.02065 0.02091 0.02095 0.02101 0.02106 0.02144 0.03412 0.03600 0.03724 0.04240 0.04486 0.04703 0.04782 0.05111 0.05372 0.05409 0.05493 0.05593 0.05645 0.05673 0.05716 0.05722 0.05750 0.05794 0.06176 0.07434 0.08072 0.08210 0.08460 0.08565 0.09136 0.09610 0.09969 0.10272 0.10590 0.12332 0.12782 0.14498 0.14663 0.15692 0.15750 0.15889 0.15930 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16019 0.16050 0.16092 0.16216 0.16366 0.16642 0.17816 0.18667 0.20434 0.22009 0.22092 0.22476 0.23022 0.24083 0.24875 0.25307 0.26803 0.27687 0.28249 0.29108 0.29520 0.29753 0.30073 0.30139 0.31423 0.32396 0.32420 0.32539 0.32612 0.32773 0.32919 0.32946 0.33443 0.33808 0.33870 0.33912 0.33948 0.33962 0.33971 0.34066 0.34155 0.34205 0.34374 0.34396 0.34410 0.34500 0.34566 0.34617 0.34775 0.34817 0.35142 0.35504 0.35754 0.36921 0.38473 0.39394 0.41071 0.41301 0.41727 0.45210 0.45597 0.46269 0.49094 0.50233 RFO step: Lambda=-1.29697129D-08. 1 2 0.00067267 0.00000033 0.00000029 0.00000002 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 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 A85 A86 A87 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 D116 D117 D118 D119 2.83555 2.79269 2.78867 2.80228 2.66122 2.76415 2.93206 2.92979 2.91007 2.91388 2.91951 2.91142 2.09288 2.09156 2.89083 2.10224 2.92940 2.09053 2.09042 2.09013 2.08580 2.08485 2.08499 2.08676 2.08884 2.08168 2.08524 2.08623 2.08705 2.08870 2.08537 2.87399 2.08859 2.08685 2.68821 2.67416 2.65846 2.07354 2.67494 2.07365 2.67851 2.06847 2.67558 2.06832 2.07903 2.09383 2.09394 2.08585 1.99717 2.04628 1.90784 1.94518 1.79460 1.96188 1.93385 1.91366 1.95273 1.83920 1.95515 1.84186 1.93368 1.93584 1.96258 1.90823 1.90147 1.91823 1.88500 1.88664 1.89914 1.84686 1.90708 1.97824 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-0.00015 -0.00019 -0.00017 0.00026 0.00026 0.00030 0.00028 0.00027 0.00032 0.00029 0.00028 0.00033 0.00037 0.00036 0.00037 0.00038 0.00038 0.00038 0.00034 0.00034 0.00034 -0.00001 -0.00010 -0.00012 0.00001 -0.00007 -0.00009 -0.00007 -0.00015 -0.00017 0.00063 0.00061 0.00060 0.00072 0.00070 0.00068 0.00072 0.00070 0.00068 0.00005 0.00008 0.00006 0.00008 0.00011 0.00008 0.00005 0.00008 0.00005 0.00007 0.00012 0.00012 0.00007 0.00012 0.00012 0.00010 0.00015 0.00015 -0.00034 -0.00032 -0.00032 -0.00023 -0.00021 -0.00021 -0.00020 -0.00018 -0.00017 0.00087 0.00092 0.00083 0.00088 0.00080 0.00084 0.00007 0.00009 0.00003 0.00004 -0.00006 -0.00010 -0.00002 -0.00006 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00005 0.00000 0.00005 0.00011 0.00012 -0.00003 0.00006 0.00001 -0.00001 -0.00005 0.00003 -0.00002 -0.00008 -0.00005 -0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00007 0.00006 0.00012 -0.00013 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00011 -0.00002 0.00014 0.00002 0.00001 -0.00008 0.00006 0.00009 -0.00005 -0.00005 -0.00011 0.00003 0.00001 0.00004 0.00004 -0.00001 0.00001 0.00007 -0.00001 -0.00006 0.00000 -0.00001 0.00009 -0.00007 -0.00005 0.00002 -0.00003 0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00007 -0.00010 0.00008 -0.00001 0.00002 0.00005 -0.00003 -0.00002 -0.00002 -0.00001 -0.00005 0.00001 -0.00001 0.00004 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00033 -0.00030 -0.00026 0.00033 0.00037 0.00042 0.00002 -0.00001 0.00007 -0.00020 -0.00020 -0.00022 -0.00026 -0.00021 0.00022 0.00024 0.00022 0.00007 -0.00001 0.00006 -0.00003 -0.00011 -0.00004 -0.00002 -0.00009 -0.00003 0.00084 0.00088 0.00085 0.00080 0.00084 0.00081 0.00078 0.00082 0.00079 0.00014 0.00010 0.00011 0.00028 0.00024 0.00026 0.00028 0.00024 0.00025 0.00016 0.00018 0.00016 0.00019 0.00021 0.00019 0.00003 0.00004 0.00002 0.00160 0.00146 0.00146 0.00161 0.00146 0.00146 0.00168 0.00153 0.00153 0.00010 0.00009 0.00013 0.00007 0.00006 0.00011 0.00004 0.00003 0.00008 0.00005 0.00007 0.00008 0.00014 0.00017 0.00017 0.00007 0.00010 0.00010 -0.00016 -0.00018 -0.00016 -0.00010 -0.00012 -0.00011 -0.00015 -0.00017 -0.00016 0.00094 0.00094 0.00094 0.00095 0.00096 0.00097 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00004 0.00006 0.00002 0.00003 -0.00001 -0.00005 0.00000 -0.00005 -0.00001 2.83566 2.79281 2.78864 2.80234 2.66123 2.76414 2.93201 2.92982 2.91005 2.91379 2.91946 2.91138 2.09290 2.09156 2.89081 2.10222 2.92943 2.09054 2.09042 2.09012 2.08580 2.08488 2.08498 2.08676 2.08885 2.08166 2.08524 2.08623 2.08705 2.08871 2.08537 2.87399 2.08859 2.08685 2.68821 2.67415 2.65847 2.07354 2.67495 2.07365 2.67852 2.06846 2.67559 2.06831 2.07903 2.09383 2.09394 2.08584 1.99723 2.04634 1.90795 1.94505 1.79460 1.96186 1.93387 1.91368 1.95272 1.83919 1.95504 1.84184 1.93381 1.93586 1.96259 1.90816 1.90154 1.91833 1.88496 1.88659 1.89903 1.84689 1.90708 1.97827 1.92210 1.90814 1.98881 1.88784 1.87768 1.91616 1.91417 1.87549 1.91590 1.91359 1.97436 1.88958 1.87754 1.89073 1.92104 1.92605 1.93015 1.88910 1.90042 1.89628 1.96748 1.91358 1.90851 1.88820 1.88485 1.89998 1.92496 1.92998 1.92695 1.89626 1.88824 1.89653 1.95209 1.88308 1.88740 1.93195 1.93323 1.87333 2.10950 2.12048 2.05279 2.12127 2.08149 2.08041 2.12697 2.07907 2.07714 2.09071 2.12248 2.06999 2.08172 2.08662 2.11484 2.01350 2.17676 2.09291 1.83632 1.94479 1.94498 1.91378 1.91352 1.90916 0.75426 -1.42502 2.80954 -0.76697 -2.75989 1.41663 0.88588 2.87717 -1.30940 -1.01450 3.13738 1.08468 -3.13867 -0.00090 3.13965 1.06692 -1.07101 -0.85295 -2.98878 1.23611 1.31652 -0.81930 -2.87761 -2.81870 1.32866 -0.72964 -2.83249 -0.75885 1.35352 1.30189 -2.90766 -0.79529 -0.85737 1.21627 -2.95454 -0.97524 1.10869 -3.07582 1.06166 -3.13761 -1.03893 -3.04596 -0.96204 1.13664 1.00336 -1.13268 3.12946 -1.06538 3.08177 1.06073 3.12254 0.98651 -1.03454 -1.22662 0.87793 2.95978 0.96737 3.07192 -1.12941 3.00693 -1.17171 0.91015 0.99765 3.04717 -1.09223 3.12772 -1.10594 1.03784 -1.10102 0.94851 3.09229 1.05715 -3.12821 -1.02876 -1.02258 1.07525 -3.10848 3.10914 -1.07622 1.02324 3.08991 0.96112 -1.05997 -1.07287 3.08153 1.06044 0.98409 -1.14470 3.11740 -1.44494 1.66479 0.65555 -2.51791 2.73138 -0.44207 3.11016 -0.03907 -0.00077 3.13319 -3.10911 0.03589 0.00162 -3.13657 -0.00135 3.13551 -3.13531 0.00155 -0.00034 -3.13724 3.13786 0.00095 3.14063 0.00266 0.00362 -3.13434 -3.13944 -0.00183 -0.00262 3.13499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.003294 0.000673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.338611e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 4 5 5 7 19 20 6 9 10 8 11 7 21 22 12 23 13 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 38 39 15 16 17 40 18 41 19 42 19 43 44 45 46 1.5005 1.4778 1.4757 1.4829 1.4083 1.4627 1.5516 1.5504 1.5399 1.542 1.5449 1.5407 1.1075 1.1068 1.5298 1.1125 1.5502 1.1063 1.1062 1.106 1.1038 1.1033 1.1033 1.1043 1.1054 1.1016 1.1035 1.104 1.1044 1.1053 1.1035 1.5209 1.1052 1.1043 1.4225 1.4151 1.4068 1.0973 1.4155 1.0973 1.4174 1.0946 1.4159 1.0945 1.1002 1.108 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 A87 4 5 19 1 1 1 6 6 9 1 1 1 2 2 8 4 4 4 7 7 21 2 2 2 6 6 12 5 5 5 13 13 24 4 4 4 26 26 27 4 4 4 29 29 30 5 5 5 32 32 33 7 7 7 35 35 36 8 8 8 14 14 38 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 3 3 17 3 3 3 44 44 45 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 5 7 20 6 9 10 9 10 10 2 8 11 8 11 11 7 21 22 21 22 22 6 12 23 12 23 23 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 15 16 16 17 40 40 18 41 41 19 42 42 19 43 43 17 18 18 44 45 46 45 46 46 119.5105 114.4292 117.2434 109.311 111.4507 102.8227 112.4073 110.8017 109.6449 111.8831 105.3781 112.0219 105.5311 110.7915 110.9153 112.4478 109.3337 108.9464 109.9067 108.0026 108.0966 108.813 105.8171 109.2674 113.3446 110.126 109.3286 113.9499 108.1613 107.5838 109.7916 109.6741 107.4582 109.7683 109.6442 113.1252 108.2636 107.5767 108.3286 110.0687 110.3548 110.5875 108.2387 108.885 108.6491 112.7279 109.6423 109.3453 108.1914 107.9894 108.8612 110.2906 110.5764 110.4076 108.6486 108.1893 108.6635 111.8492 107.8922 108.1405 110.6906 110.7649 107.3346 120.8671 121.4932 117.6156 121.5395 119.2599 119.1992 121.8671 119.1224 119.0103 119.7891 121.6095 118.6008 119.2737 119.5546 121.1711 115.3661 124.7188 119.9148 105.2129 111.428 111.4387 109.6527 109.6376 109.3865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 5 5 5 4 4 4 7 7 7 5 5 5 20 20 19 19 19 1 1 1 9 9 9 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 8 8 8 4 4 4 21 21 21 22 22 22 2 2 2 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 8 8 38 38 39 39 13 13 16 16 13 13 15 15 14 14 40 40 14 14 41 41 15 15 42 42 16 16 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 5 5 5 5 5 5 7 7 7 19 19 20 20 20 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 9 10 2 8 11 1 8 11 6 12 23 17 18 44 45 46 7 21 22 7 21 22 7 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 24 25 13 24 25 13 24 25 32 33 34 32 33 34 32 33 34 2 12 23 2 12 23 2 12 23 35 36 37 35 36 37 35 36 37 14 38 39 14 38 39 14 38 39 15 16 15 16 15 16 17 40 17 40 18 41 18 41 19 42 19 42 19 43 19 43 3 18 3 18 3 17 3 43.2349 -81.6308 160.9898 -43.9632 -158.1514 81.1431 50.7565 164.8505 -75.0273 -58.1153 179.7703 62.1604 -179.8181 -0.0394 179.8757 61.1162 -61.3772 -48.8743 -171.2438 70.8204 75.433 -46.9365 -164.8724 -161.4985 76.132 -41.8038 -162.3374 -43.529 77.5028 74.5468 -166.6447 -45.613 -49.1682 69.6402 -169.3281 -55.8849 63.5174 -176.2379 60.8122 -179.7856 -59.5409 -174.5365 -55.1342 65.1104 57.4789 -64.9079 179.2959 -61.0524 176.5609 60.7647 178.9068 56.52 -59.2762 -70.372 50.2181 169.4995 55.3341 175.9243 -64.7944 172.1884 -67.2214 52.0599 57.1555 174.5852 -62.588 179.2007 -63.3696 59.4572 -63.086 54.3436 177.1705 60.5673 -179.2377 -58.9478 -58.5974 61.5976 -178.1125 178.1361 -61.6688 58.6211 177.0476 55.0786 -60.7223 -61.4651 176.5659 60.765 56.3925 -65.5765 178.6226 -82.8427 95.3314 37.5061 -144.3198 156.4415 -25.3844 178.1996 -2.2376 -0.0434 179.5195 -178.1398 2.0579 0.0915 -179.7108 -0.077 179.6509 -179.6401 0.0878 -0.0185 -179.7499 179.7841 0.0526 179.9418 0.1517 0.2057 -179.5843 -179.8739 -0.1047 -0.1469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18009999999987 AuxInfo=1/0/N:12,9,10,11,20,15,16,17,18,13,8,6,7,14,19,4,5,3,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:46OOOCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s4;s2s6;s5;s4;s4;s5;s7;s8;s13;s14;s14;s15;s16;s3s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357245 0.000000 8.279819 8.224682 0.000000 1.451836 2.855920 9.556925 0.000000 1.431820 1.432421 7.883785 2.509957 0.000000 2.451847 2.419459 9.810222 1.540679 2.898732 0.000000 2.823576 1.450942 9.574800 2.534581 2.451809 1.532080 0.000000 2.360850 2.364432 6.374570 3.719078 1.538837 4.122167 3.712574 0.000000 2.435922 3.710126 10.706324 1.530904 3.208930 2.553050 3.187394 4.588378 0.000000 2.314036 4.098256 9.628352 1.532222 3.674312 2.539703 3.864560 4.507783 2.528175 0.000000 2.442532 2.436587 8.812189 3.229199 1.527110 3.759889 3.086648 2.559280 3.197354 4.550594 0.000000 4.193918 2.337258 9.889119 3.899012 3.690419 2.551410 1.522213 4.648473 4.621290 5.030646 4.372505 0.000000 2.842390 2.829820 5.662051 4.000494 2.541660 4.175213 4.054972 1.535026 5.236296 4.409154 3.915064 4.709263 0.000000 4.216023 4.205879 4.161328 5.443037 3.872599 5.664630 5.501339 2.504394 6.645906 5.692586 5.063314 6.017639 1.501616 0.000000 5.313101 4.732209 3.607834 6.497861 4.688830 6.481742 6.064909 3.331808 7.686041 6.895738 5.773996 6.296770 2.522417 1.408874 0.000000 4.749627 5.305812 3.711070 5.999101 4.702298 6.486637 6.544214 3.344381 7.152605 5.970221 5.803870 7.213633 2.519347 1.399712 2.424836 0.000000 6.576661 6.109695 2.321952 7.803026 5.991076 7.848379 7.453175 4.553390 8.979797 8.102609 6.991094 7.653506 3.803830 2.432894 1.389430 2.807008 0.000000 6.135500 6.579203 2.472844 7.398422 6.011951 7.862940 7.862914 4.572579 8.532631 7.331681 7.025742 8.442334 3.812002 2.437054 2.812954 1.399960 2.454127 0.000000 6.907031 6.897414 1.381483 8.176618 6.538810 8.440149 8.236445 5.045500 9.337224 8.273069 7.527232 8.612938 4.287669 2.786059 2.407676 2.403122 1.410414 1.398130 0.000000 8.988041 9.245917 1.446415 10.267515 8.752489 10.676302 10.578750 7.249280 11.383737 10.180398 9.653157 11.011845 6.558857 5.081139 4.823604 4.270131 3.661436 2.872948 2.420695 0.000000 3.405609 3.387428 10.881798 2.188941 3.911746 1.102765 2.184582 5.206641 2.733832 2.938278 4.556698 2.879632 5.265736 6.747713 7.548231 7.548380 8.914896 8.925473 9.514550 11.740439 0.000000 2.803449 2.702743 9.298974 2.172290 3.300239 1.109476 2.162711 4.189543 3.486353 2.624799 4.465132 2.710953 3.831410 5.241489 6.032066 6.060627 7.365568 7.399473 7.948719 10.165454 1.766376 0.000000 3.193771 2.082641 10.286276 2.840039 2.729414 2.199677 1.112278 4.153563 2.921889 4.319225 2.767391 2.189904 4.817942 6.244610 6.809593 7.248041 8.181941 8.564768 8.954939 11.276933 2.551850 3.102978 0.000000 2.615077 3.330752 6.262406 4.065084 2.169161 4.803791 4.570008 1.107423 4.763471 4.675581 2.796506 5.651862 2.178723 2.752663 3.748149 3.136213 4.764612 4.303571 4.974627 6.959380 5.857311 4.931324 4.884947 0.000000 3.328271 2.634852 6.207051 4.602282 2.169973 4.805017 4.066507 1.107309 5.352410 5.535164 2.780884 4.786359 2.179227 2.748305 3.110391 3.754035 4.271510 4.774931 4.965681 7.209228 5.862973 4.906289 4.413317 1.779866 0.000000 3.390570 4.534857 11.656798 2.185534 4.226684 2.884877 3.733838 5.618067 1.093588 2.783264 4.235336 5.002224 6.140153 7.572004 8.617882 8.064630 9.925230 9.453529 10.281692 12.319356 2.636569 3.789797 3.447046 5.823273 6.390314 0.000000 2.620445 4.333299 10.638134 2.172236 3.488736 3.499805 4.093075 4.677425 1.097737 2.791551 3.297803 5.582136 5.437091 6.729396 7.859808 7.052235 9.078086 8.390284 9.294799 11.204817 3.782907 4.320981 3.811892 4.592171 5.485584 1.770173 0.000000 2.791114 3.433257 10.866982 2.192585 3.056676 2.784438 2.869809 4.544848 1.097229 3.495347 2.652821 4.278853 5.406701 6.818948 7.721020 7.465588 9.034468 8.824941 9.510605 11.632866 2.974413 3.844433 2.258231 4.807869 5.113001 1.772746 1.761563 0.000000 2.523890 4.092023 8.863643 2.179457 3.783272 2.803490 4.068220 4.306981 3.483003 1.097541 4.940354 5.044100 3.847472 5.025994 6.223174 5.274229 7.382903 6.603026 7.527079 9.414014 3.366357 2.446913 4.751738 4.540387 5.349182 3.820194 3.759930 4.341283 0.000000 2.565660 4.731279 9.632909 2.178469 3.993514 3.496898 4.675905 4.683760 2.747248 1.097381 4.691750 5.958992 4.721499 5.869127 7.171334 5.924287 8.294851 7.240429 8.305378 10.055534 3.914971 3.666971 4.999444 4.588799 5.752973 3.068139 2.559537 3.771248 1.755625 0.000000 3.303686 4.823909 10.604208 2.187916 4.589510 2.813350 4.294033 5.532785 2.846074 1.092634 5.377165 5.320203 5.385591 6.681949 7.846465 6.975484 9.064086 8.322461 9.255785 11.151113 2.795460 2.896744 4.698662 5.752785 6.527079 2.663905 3.236832 3.846083 1.778069 1.775830 0.000000 2.742440 2.753085 9.853336 3.015505 2.189039 3.474324 2.852186 3.519294 2.573173 4.448500 1.097255 4.194509 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1.103760 2.843308 3.354461 5.584432 5.523400 6.856533 7.950287 7.274835 9.197426 8.622676 9.498407 11.433201 3.784613 4.339958 3.787337 4.640957 5.522101 1.790755 0.000000 2.963057 3.607574 11.217946 2.228091 3.265708 2.771672 2.914306 4.763110 1.103257 3.504546 2.934349 4.261607 5.647370 7.087325 7.949605 7.816481 9.285838 9.179601 9.840547 11.988161 2.867711 3.839758 2.272170 5.019766 5.314920 1.782557 1.789227 0.000000 2.565803 4.174294 9.281062 2.180551 3.858876 2.794715 4.094639 4.430370 3.488707 1.103327 5.035675 5.101890 4.007227 5.270979 6.461448 5.619045 7.679814 6.987642 7.909971 9.831021 3.342976 2.441077 4.752619 4.712652 5.447463 3.732551 3.806731 4.368215 0.000000 2.637398 4.855700 10.054797 2.184902 4.108378 3.507829 4.723844 4.843311 2.730354 1.104264 4.822926 6.019576 4.892581 6.125781 7.414500 6.289970 8.594388 7.643942 8.696847 10.480813 3.892983 3.688340 5.011605 4.793149 5.898717 2.916469 2.603786 3.797696 1.788678 0.000000 3.368657 4.893466 11.016621 2.188692 4.665246 2.793125 4.290438 5.649793 2.816510 1.105368 5.477457 5.301749 5.552220 6.923133 8.069537 7.327173 9.344160 8.713483 9.632478 11.574953 2.739001 2.902044 4.660133 5.912694 6.609835 2.518761 3.299733 3.776399 1.796845 1.794958 0.000000 2.889293 2.750075 9.913018 3.186387 2.217059 3.562018 2.856387 3.515985 2.836007 4.651085 1.101577 4.156048 4.793587 6.044804 6.685931 6.891266 7.950233 8.133397 8.601876 10.777325 4.135662 4.441231 2.194103 3.782473 3.724046 3.821731 3.020089 2.126671 5.201257 4.887855 5.286968 0.000000 2.689935 3.434483 8.874337 3.615110 2.179580 4.480033 4.079463 2.842237 3.461737 4.753500 1.103460 5.464135 4.270201 5.277658 6.071398 5.843319 7.191749 7.005793 7.607001 9.581260 5.254063 5.145134 3.759930 2.579869 3.192588 4.545382 3.108010 3.237712 5.191391 4.656801 5.626432 1.786075 0.000000 3.441424 2.773264 8.601720 4.321367 2.176144 4.596842 3.622951 2.715099 4.399779 5.682255 1.103985 4.663859 4.191540 5.122120 5.520345 6.027489 6.663341 7.100526 7.376794 9.535072 5.403369 5.198139 3.305455 2.970234 2.454231 5.458715 4.437061 3.864029 5.960529 5.882362 6.503589 1.784217 1.795562 0.000000 4.471849 2.650356 9.686663 4.224139 4.047034 2.813152 2.175245 4.784471 5.217230 5.116765 5.012895 1.104419 4.622729 5.838309 6.046973 7.083492 7.385714 8.272546 8.400790 10.814750 3.210483 2.538176 3.090553 5.827389 4.909754 5.638780 6.124562 5.021908 4.909399 6.112614 5.362621 4.918877 5.995869 5.236732 0.000000 4.966225 3.384153 11.280018 4.301589 4.636264 2.841419 2.179530 5.769725 4.808622 5.348336 5.177875 1.105291 5.953423 7.300457 7.603970 8.500313 8.972370 9.759662 9.966316 12.385040 2.678407 3.117672 2.523787 6.707185 5.916102 5.016822 5.842207 4.395899 5.484697 6.334112 5.351576 4.699287 6.165739 5.480053 1.795015 0.000000 4.871791 2.638107 10.166097 4.740015 4.035950 3.517244 2.176063 4.911377 5.318386 5.991700 4.478399 1.103530 5.254289 6.429956 6.488356 7.746152 7.802656 8.894287 8.915225 11.363425 3.853871 3.755742 2.500409 5.915892 4.750443 5.851937 6.179982 4.764737 6.026495 6.867988 6.301061 4.225979 5.568052 4.441318 1.788410 1.794462 0.000000 3.215293 2.536144 6.249065 4.153067 2.779156 3.923290 3.699440 2.162708 5.498049 4.682772 4.217484 4.170990 1.105232 2.173089 2.744596 3.402591 4.123206 4.600919 4.884259 7.250498 4.982163 3.424368 4.592191 3.082616 2.530331 6.314315 5.844031 5.674397 4.075301 5.233565 5.537234 4.907325 4.777358 4.404844 3.686865 5.176708 4.469307 0.000000 2.539211 3.351512 6.285902 3.657837 2.826793 4.057867 4.346834 2.165297 4.994722 3.766199 4.237330 5.245158 1.104313 2.173331 3.442364 2.702213 4.622101 4.104780 4.887425 6.974993 5.109786 3.631684 5.111915 2.502844 3.083588 5.791286 5.079573 5.461601 3.109596 4.017379 4.765716 4.991648 4.413692 4.726184 4.896444 6.126523 5.736663 1.779988 0.000000 5.411563 4.302747 4.552897 6.546082 4.533194 6.295072 5.659495 3.365101 7.723140 7.185561 5.529724 5.818428 2.761505 2.180243 1.097268 3.424379 2.165455 3.919657 3.433637 5.853726 7.335350 5.878009 6.385799 4.038840 2.888099 8.645063 7.958803 7.711476 6.587321 7.619887 8.083455 6.387859 6.045678 5.209461 5.341590 6.903499 5.664453 2.562921 3.776430 0.000000 4.544242 5.570611 4.664564 5.814184 4.761239 6.479848 6.727124 3.565186 6.942173 5.674782 5.814788 7.640348 2.764698 2.172123 3.424740 1.097330 3.912210 2.171269 3.433125 4.954911 7.514924 6.081672 7.380146 3.210090 4.209140 7.766839 6.706171 7.464326 5.023420 5.527082 6.704238 6.765585 5.628639 6.130453 7.270249 8.570524 8.004357 3.714970 2.479193 4.335276 0.000000 7.558728 6.766109 2.563681 8.818212 6.775371 8.722977 8.157551 5.380059 9.985126 9.291107 7.631763 8.320959 4.748154 3.467381 2.188918 3.909309 1.094585 3.434757 2.166230 4.022707 9.782227 8.253150 8.848893 5.677275 4.888487 10.936348 10.072711 10.030572 8.607492 9.574296 10.242415 8.596749 7.941711 7.216669 7.799206 9.400320 8.114911 4.850968 5.587085 2.515931 5.006557 0.000000 6.942689 7.619851 2.793202 8.266454 6.912609 8.836417 8.913656 5.493264 9.370515 8.154080 7.824038 9.667548 4.736218 3.455830 3.916776 2.174860 3.452454 1.094505 2.192441 2.585220 9.895926 8.379338 9.573029 5.105750 5.758682 10.231545 9.091266 9.819752 7.454649 7.983623 9.167702 8.863051 7.611322 7.893836 9.213412 10.668025 9.878091 5.534315 4.787958 5.014015 2.487566 4.346768 0.000000 10.227867 10.338196 2.048048 11.594699 9.867069 11.942236 11.741423 8.337157 12.714541 11.646112 10.656831 12.223328 7.650977 6.140226 5.719892 5.369549 4.435892 3.961343 3.330796 1.100174 13.027271 11.436462 12.408926 8.091714 8.193307 13.638346 12.494185 13.010862 10.903624 11.576253 12.653009 11.734959 10.551822 10.423935 11.692289 13.287415 12.203903 8.196398 8.024987 6.600931 6.052075 4.493931 3.678861 0.000000 9.140534 9.507140 2.133410 10.430553 8.999317 10.829002 10.829051 7.529462 11.617192 10.302120 9.946002 11.375049 6.646860 5.205182 5.120312 4.223079 4.091977 2.870250 2.773965 1.108008 11.884891 10.257253 11.561398 7.283147 7.607613 12.468808 11.405328 12.033260 9.503379 10.213579 11.270007 10.994512 9.823913 9.888925 10.795646 12.394651 11.507647 7.228869 6.821250 6.120298 4.742095 4.518353 2.373638 1.804995 0.000000 8.956501 9.358238 2.133587 10.363371 8.681877 10.892202 10.757275 7.168675 11.379146 10.403505 9.380895 11.431610 6.640735 5.209955 5.124435 4.228282 4.095190 2.874481 2.776015 1.108066 11.981474 10.487809 11.346232 6.744969 7.136838 12.312188 11.055076 11.708708 9.752963 10.218444 11.445911 10.470733 9.144535 9.226159 11.006687 12.488611 11.467658 7.373615 6.925388 6.126462 4.749157 4.522898 2.381107 1.804876 1.808471 0.000000 0.7672064 0.1255603 0.1187446 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= 243 243 243 243 244 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 74418 LenC2= 12584 LenP2D= 39253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.44D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 244 244 244 244 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -887.430278495169 -887.578297409076 -0.148018913907 -887.856788585024 -0.278491175947 -887.866579146662 -0.009790561638 -887.882220004309 -0.015640857648 -887.883186012874 -0.000966008565 -887.883224081498 -0.000038068623 -887.883230826437 -0.000006744939 -887.882956495998 0.000274330439 -887.882956979808 -0.000000483811 -887.882956971617 0.000000008191 -887.882957319501 -0.000000347884 -887.882957326604 -0.000000007103 -887.882957327252 -0.000000000648 -887.882957327342 -0.000000000090 -887.882957327335 0.000000000007 -887.882957327 16 8.843388055706e+02 -5.296576087912e+03 1.911077505882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.94025974e-01 5.97774572e-01 1.00011490e-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 8 8 8 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 1 1 -0.018571985 0.019650184 -0.000168896 -0.014038715 -0.020211336 -0.002839090 -0.010572204 -0.005484206 0.000462821 0.007482757 0.006525846 -0.007473043 -0.007197589 -0.000786716 0.012189797 0.001808816 -0.000281937 -0.007990818 0.003870259 -0.004183177 -0.003686935 0.002183698 -0.000101769 0.005884916 0.006498076 0.002616966 0.004060614 0.000827918 0.003103436 -0.001707835 0.002347628 -0.001852041 0.009354436 0.002672374 -0.005240246 0.000965850 0.007204803 -0.000270139 -0.010629269 0.009855139 0.000060695 -0.004985106 0.003432652 -0.004826926 0.000555618 0.002039082 0.004144785 0.000301081 0.001361846 0.000796554 0.000477170 -0.002550102 0.004325025 0.000688759 -0.002531099 -0.013021244 0.000374109 -0.006793346 -0.011664159 0.000422464 0.003574721 0.000647606 0.001781768 -0.001320944 -0.001162421 0.002743069 0.004464094 -0.001323435 -0.003761699 0.001403459 -0.000128274 -0.000743773 0.001434335 -0.000077119 -0.000560791 0.006450068 0.001363868 -0.004807843 -0.002631038 0.003619998 0.001284273 0.004735211 -0.001067797 -0.001092552 -0.002530918 -0.003972124 -0.002330208 0.000634949 0.003281411 0.004287841 0.007264122 0.000947512 -0.004548654 0.000220248 -0.002116400 0.001953221 -0.002404714 0.004525538 0.001670686 -0.003324923 -0.004710047 0.001828082 -0.002624157 0.003812659 -0.002692405 0.007160852 -0.000610024 -0.002860001 0.000565032 -0.002359516 0.003877747 -0.001960866 0.001281467 0.004442289 -0.001869411 -0.001030816 0.004483537 0.002919966 -0.003433584 -0.000679208 0.003182703 0.003422834 -0.000790704 -0.003986064 -0.002886601 0.000105509 -0.004390963 0.006013430 0.000047617 -0.004919979 0.006759049 0.000177531 -0.000936238 0.007867300 -0.005498006 -0.000439552 0.008035893 0.005426029 0.020211336 0.005290095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -887.897055778722 -887.897076054003 -0.000020275281 -887.897076079923 -0.000000025920 -887.897076137137 -0.000000057214 -887.897076152300 -0.000000015162 -887.897076152915 -0.000000000615 -887.897076152913 0.000000000002 -887.897076152922 -0.000000000010 -887.897076153 8 8.833460654863e+02 -5.240726211296e+03 1.883797150876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O 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5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|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 1.13239 0.85931 0.93896 0.94645 1.06934 1.10602 1.23317 0.30168 0.32661 0.39913 1.13240 0.85929 0.94182 0.94385 1.04351 1.11845 1.24536 0.26545 0.32790 0.40680 1.13233 0.85936 0.94512 0.90203 0.99269 1.12158 1.31399 0.20438 0.31713 0.48200 1.17455 0.81391 0.74800 0.45786 0.73059 0.89812 0.84671 -0.01859 0.00203 0.00193 1.17468 0.81382 0.76663 0.44061 0.91431 0.67462 0.82625 0.01305 0.00529 0.00545 1.17428 0.81414 0.72562 0.62523 0.92363 0.86291 0.88696 0.23522 0.05314 0.13751 1.17446 0.81403 0.74337 0.53238 0.72942 0.90271 0.90472 0.03447 0.05305 0.11369 1.17430 0.81405 0.72767 0.64659 0.84587 0.93250 0.88335 0.06705 0.23875 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0.237153 0.232233 0.244343 0.234499 0.242008 0.218353 0.218227 0.00000 9.87737420e-01 6.22568105e-01 3.66577416e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5106 1.5824 0.0932 2.9691 -99.2125 -118.0318 -122.3703 -11.3128 -2.3118 -0.2064 13.9924 -4.8269 -9.1655 -11.3128 -2.3118 -0.2064 -60.3107 -12.4591 4.5782 -28.4658 68.9715 -6.3440 4.8773 -3.4651 -1.3661 -0.6048 -8942.8008 -1346.2887 -782.1760 -478.7164 -51.2095 39.1054 5.4572 24.3794 6.5480 -1825.2754 -1861.0907 -361.5217 -3.8440 6.1130 4.4276 0 -887.8970762 4.747E-9 1.001E-5 10.4029906,-3.5886876,-6.814303,-8.4107553,-1.7187959,-0.1534905 C01 [X(C17H26O3)] 0.9877374 0.6225681 0.0366577 @ -0.000013144 0.000026682 -0.000003363 -0.000014479 0.000037711 0.000012423 0.000004277 0.000006971 -0.000009930 0.000011952 -0.000005624 -0.000023560 -0.000006529 -0.000072638 0.000017294 -0.000010182 0.000000685 0.000025744 -0.000002788 -0.000008169 -0.000003148 0.000025657 0.000012571 0.000005009 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0.000002062 0.000002769 -0.000007156 0.000003060 -0.000004407 -0.000002248 0.000007924 0.000005656 -0.000001525 -0.000003243 -0.000000482 -0.000000907 -0.000002771 0.000001085 -0.000000509 0.000001955 0.000003019 0.000000754 -0.000001305 -0.000002101 -0.000000764 -0.000000281 -0.000000547 0.000001014 -0.000003866 -0.000002309 0.000001246 -0.000003740 -0.000001849 0.000000062 -0.000008383 -0.000001544 0.000002741 -0.000001750 252.18009999999987 AuxInfo=1/0/N:12,9,10,11,20,15,16,17,18,13,8,6,7,14,19,4,5,3,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:46OOOCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s4;s2s6;s5;s4;s4;s5;s7;s8;s13;s14;s14;s15;s16;s3s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000236676 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:12,9,10,11,20,15,16,17,18,13,8,6,7,14,19,4,5,3,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:46OOOCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s4;s2s6;s5;s4;s4;s5;s7;s8;s13;s14;s14;s15;s16;s3s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5794.inp" -scrdir="/scratch/" chk=000236676-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 000236676 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000014 0.019054 0.007653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.867228e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1585.6859269849 252 584 252 76 76 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 46 46 46 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 0 252.18009999999987 AuxInfo=1/0/N:12,9,10,11,20,15,16,17,18,13,8,6,7,14,19,4,5,3,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:46OOOCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s4;s2s6;s5;s4;s4;s5;s7;s8;s13;s14;s14;s15;s16;s3s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.446900 0.000000 8.478663 8.373739 0.000000 1.500510 2.943177 9.832322 0.000000 1.477828 1.475701 8.010814 2.572957 0.000000 2.489732 2.458889 10.066240 1.551581 2.927512 0.000000 2.886064 1.482902 9.781893 2.570329 2.487313 1.540660 0.000000 2.402125 2.402893 6.488757 3.796686 1.541959 4.169562 3.763193 0.000000 2.521250 3.833596 10.983889 1.550378 3.318209 2.577790 3.242358 4.702264 0.000000 2.376679 4.197034 10.011587 1.539942 3.763824 2.544780 3.899525 4.632364 2.525943 0.000000 2.506590 2.486582 8.856971 3.316556 1.544938 3.817998 3.139611 2.542700 3.346333 4.661952 0.000000 4.294922 2.403290 10.209313 3.942481 3.771941 2.565473 1.529762 4.774829 4.647501 5.075465 4.439750 0.000000 2.904574 2.943632 5.779957 4.128151 2.592545 4.306503 4.199166 1.550170 5.386930 4.568075 3.948588 4.959562 0.000000 4.316822 4.302207 4.260121 5.609066 3.933297 5.817672 5.641709 2.543781 6.829531 5.921988 5.085347 6.265567 1.520850 0.000000 5.393595 4.779363 3.689620 6.640476 4.708725 6.612359 6.170999 3.334468 7.839487 7.110716 5.737900 6.525684 2.560571 1.422536 0.000000 4.924929 5.463515 3.767174 6.247124 4.833265 6.711035 6.744035 3.449280 7.419157 6.298888 5.894125 7.503838 2.562046 1.415107 2.427423 0.000000 6.685875 6.168981 2.387984 7.978352 6.029385 8.006908 7.572688 4.580124 9.159868 8.368486 6.956692 7.892767 3.860887 2.469072 1.406798 2.814906 0.000000 6.319041 6.726839 2.501815 7.659834 6.136752 8.098559 8.059933 4.673703 8.807917 7.692493 7.095224 8.735277 3.871265 2.474125 2.822431 1.415517 2.452626 0.000000 7.082700 7.022945 1.408256 8.426414 6.644002 8.667179 8.418208 5.134890 9.593336 8.625142 7.559890 8.902266 4.375605 2.855146 2.443237 2.443021 1.417408 1.415858 0.000000 9.178893 9.398873 1.462724 10.540342 8.879206 10.930819 10.786252 7.360167 11.661080 10.565021 9.703339 11.330235 6.651371 5.157808 4.893221 4.301924 3.724548 2.887488 2.451258 0.000000 3.442715 3.423215 11.154244 2.184440 3.940921 1.107504 2.182234 5.255219 2.719782 2.918930 4.613626 2.848892 5.404816 6.911339 7.690413 7.786326 9.086256 9.177519 9.756725 12.013799 0.000000 2.814522 2.704572 9.571355 2.178893 3.299542 1.106805 2.157006 4.214199 3.508112 2.638639 4.494191 2.748050 3.946165 5.388929 6.168498 6.277281 7.537559 7.636908 8.186876 10.434747 1.792511 0.000000 3.240657 2.127265 10.464529 2.845695 2.764637 2.188757 1.112456 4.199536 2.948155 4.322714 2.828123 2.168932 4.947146 6.369227 6.896954 7.431779 8.277367 8.741027 9.111417 11.455669 2.522372 3.086725 0.000000 2.656558 3.364117 6.392250 4.149634 2.159821 4.856448 4.608295 1.106261 4.871238 4.836604 2.731156 5.760240 2.188187 2.806453 3.756007 3.278525 4.800043 4.440567 5.085344 7.092076 5.908941 4.975719 4.903397 0.000000 3.360265 2.612993 6.287760 4.654093 2.152188 4.811335 4.069964 1.106201 5.448982 5.634951 2.744673 4.863023 2.186631 2.764606 3.072394 3.833232 4.256556 4.847453 5.017485 7.297186 5.868128 4.887288 4.425779 1.783751 0.000000 3.452647 4.694188 11.921512 2.187911 4.350496 2.945358 3.853687 5.729877 1.106047 2.678985 4.428139 5.081176 6.276529 7.738678 8.771577 8.298621 10.103717 9.700607 10.523484 12.573615 2.677218 3.823571 3.569403 5.920406 6.498151 0.000000 2.650972 4.399425 10.860534 2.184611 3.528057 3.514878 4.105779 4.728216 1.103759 2.843308 3.354461 5.584431 5.523400 6.856533 7.950287 7.274836 9.197426 8.622676 9.498407 11.433201 3.784613 4.339957 3.787337 4.640957 5.522101 1.790755 0.000000 2.963058 3.607574 11.217946 2.228092 3.265708 2.771673 2.914307 4.763110 1.103257 3.504546 2.934349 4.261607 5.647371 7.087326 7.949606 7.816481 9.285838 9.179601 9.840548 11.988161 2.867712 3.839758 2.272171 5.019766 5.314920 1.782557 1.789226 0.000000 2.565803 4.174294 9.281061 2.180551 3.858876 2.794715 4.094639 4.430370 3.488707 1.103327 5.035675 5.101889 4.007227 5.270979 6.461448 5.619044 7.679814 6.987642 7.909971 9.831020 3.342976 2.441077 4.752619 4.712651 5.447462 3.732551 3.806731 4.368215 0.000000 2.637398 4.855700 10.054796 2.184903 4.108377 3.507829 4.723844 4.843311 2.730353 1.104264 4.822926 6.019575 4.892581 6.125781 7.414499 6.289970 8.594388 7.643941 8.696847 10.480812 3.892983 3.688340 5.011605 4.793149 5.898716 2.916469 2.603786 3.797696 1.788678 0.000000 3.368657 4.893466 11.016620 2.188693 4.665246 2.793125 4.290439 5.649793 2.816510 1.105368 5.477458 5.301749 5.552220 6.923133 8.069536 7.327172 9.344160 8.713483 9.632478 11.574953 2.739002 2.902044 4.660134 5.912694 6.609835 2.518761 3.299733 3.776399 1.796845 1.794958 0.000000 2.889293 2.750075 9.913017 3.186387 2.217059 3.562018 2.856387 3.515984 2.836007 4.651085 1.101576 4.156047 4.793587 6.044803 6.685930 6.891266 7.950232 8.133396 8.601876 10.777325 4.135662 4.441231 2.194103 3.782473 3.724046 3.821732 3.020089 2.126672 5.201257 4.887854 5.286968 0.000000 2.689935 3.434483 8.874336 3.615110 2.179580 4.480034 4.079463 2.842237 3.461738 4.753501 1.103460 5.464134 4.270201 5.277658 6.071397 5.843319 7.191749 7.005793 7.607001 9.581259 5.254064 5.145134 3.759930 2.579869 3.192587 4.545382 3.108011 3.237713 5.191391 4.656801 5.626432 1.786075 0.000000 3.441424 2.773264 8.601719 4.321367 2.176144 4.596842 3.622951 2.715099 4.399779 5.682254 1.103984 4.663859 4.191540 5.122120 5.520344 6.027489 6.663341 7.100526 7.376795 9.535072 5.403368 5.198138 3.305455 2.970234 2.454231 5.458715 4.437061 3.864029 5.960528 5.882361 6.503588 1.784217 1.795561 0.000000 4.471850 2.650355 9.686662 4.224139 4.047033 2.813152 2.175244 4.784471 5.217230 5.116766 5.012895 1.104418 4.622729 5.838309 6.046973 7.083492 7.385714 8.272546 8.400791 10.814750 3.210483 2.538177 3.090553 5.827388 4.909755 5.638781 6.124562 5.021909 4.909399 6.112615 5.362622 4.918877 5.995869 5.236731 0.000000 4.966225 3.384153 11.280017 4.301588 4.636263 2.841419 2.179529 5.769725 4.808622 5.348336 5.177874 1.105291 5.953423 7.300456 7.603969 8.500313 8.972369 9.759661 9.966316 12.385040 2.678407 3.117672 2.523787 6.707185 5.916102 5.016823 5.842206 4.395899 5.484697 6.334112 5.351577 4.699287 6.165738 5.480052 1.795015 0.000000 4.871791 2.638107 10.166097 4.740015 4.035950 3.517244 2.176063 4.911377 5.318387 5.991701 4.478399 1.103530 5.254289 6.429956 6.488356 7.746152 7.802655 8.894287 8.915225 11.363425 3.853871 3.755742 2.500410 5.915891 4.750443 5.851938 6.179982 4.764738 6.026495 6.867988 6.301062 4.225979 5.568052 4.441317 1.788410 1.794462 0.000000 3.215293 2.536143 6.249065 4.153066 2.779156 3.923290 3.699439 2.162708 5.498049 4.682772 4.217484 4.170990 1.105232 2.173089 2.744596 3.402591 4.123205 4.600919 4.884259 7.250498 4.982163 3.424368 4.592191 3.082615 2.530331 6.314314 5.844030 5.674397 4.075301 5.233564 5.537234 4.907324 4.777358 4.404844 3.686865 5.176707 4.469307 0.000000 2.539211 3.351512 6.285901 3.657837 2.826794 4.057868 4.346835 2.165297 4.994723 3.766200 4.237331 5.245158 1.104312 2.173331 3.442364 2.702213 4.622100 4.104779 4.887425 6.974992 5.109787 3.631684 5.111915 2.502844 3.083588 5.791287 5.079574 5.461602 3.109597 4.017380 4.765716 4.991648 4.413692 4.726184 4.896444 6.126523 5.736663 1.779988 0.000000 5.411564 4.302748 4.552897 6.546082 4.533195 6.295073 5.659495 3.365101 7.723141 7.185562 5.529725 5.818428 2.761506 2.180243 1.097268 3.424379 2.165454 3.919657 3.433637 5.853725 7.335351 5.878010 6.385800 4.038840 2.888099 8.645064 7.958804 7.711477 6.587322 7.619887 8.083456 6.387859 6.045678 5.209462 5.341590 6.903499 5.664453 2.562922 3.776430 0.000000 4.544242 5.570611 4.664564 5.814183 4.761239 6.479848 6.727123 3.565186 6.942173 5.674782 5.814788 7.640348 2.764697 2.172123 3.424740 1.097329 3.912210 2.171269 3.433125 4.954911 7.514925 6.081671 7.380146 3.210089 4.209139 7.766838 6.706171 7.464326 5.023419 5.527082 6.704237 6.765584 5.628638 6.130452 7.270249 8.570524 8.004356 3.714970 2.479192 4.335276 0.000000 7.558728 6.766110 2.563680 8.818212 6.775372 8.722977 8.157550 5.380059 9.985126 9.291107 7.631764 8.320958 4.748153 3.467381 2.188918 3.909309 1.094584 3.434757 2.166230 4.022706 9.782228 8.253150 8.848893 5.677275 4.888487 10.936348 10.072711 10.030572 8.607491 9.574295 10.242414 8.596748 7.941711 7.216669 7.799206 9.400320 8.114910 4.850968 5.587084 2.515930 5.006556 0.000000 6.942689 7.619851 2.793202 8.266454 6.912610 8.836417 8.913656 5.493264 9.370515 8.154080 7.824038 9.667548 4.736217 3.455831 3.916776 2.174860 3.452455 1.094506 2.192441 2.585220 9.895926 8.379338 9.573030 5.105750 5.758681 10.231545 9.091267 9.819752 7.454649 7.983623 9.167701 8.863051 7.611322 7.893836 9.213412 10.668025 9.878091 5.534315 4.787958 5.014015 2.487566 4.346768 0.000000 10.227867 10.338196 2.048049 11.594698 9.867070 11.942236 11.741423 8.337157 12.714541 11.646112 10.656832 12.223328 7.650977 6.140226 5.719892 5.369549 4.435893 3.961343 3.330796 1.100174 13.027272 11.436462 12.408926 8.091714 8.193307 13.638346 12.494185 13.010862 10.903624 11.576252 12.653008 11.734958 10.551822 10.423935 11.692290 13.287415 12.203903 8.196399 8.024987 6.600931 6.052075 4.493931 3.678861 0.000000 9.140534 9.507141 2.133409 10.430553 8.999317 10.829002 10.829051 7.529462 11.617193 10.302121 9.946003 11.375049 6.646859 5.205182 5.120312 4.223080 4.091977 2.870250 2.773965 1.108008 11.884892 10.257253 11.561398 7.283147 7.607613 12.468808 11.405329 12.033261 9.503379 10.213579 11.270007 10.994512 9.823913 9.888925 10.795646 12.394651 11.507647 7.228870 6.821250 6.120298 4.742096 4.518353 2.373639 1.804995 0.000000 8.956501 9.358239 2.133587 10.363371 8.681878 10.892203 10.757275 7.168675 11.379146 10.403505 9.380895 11.431610 6.640734 5.209956 5.124435 4.228282 4.095190 2.874482 2.776014 1.108066 11.981474 10.487809 11.346233 6.744969 7.136838 12.312188 11.055076 11.708709 9.752963 10.218443 11.445910 10.470732 9.144535 9.226159 11.006687 12.488610 11.467658 7.373615 6.925388 6.126462 4.749157 4.522897 2.381107 1.804875 1.808471 0.000000 C17H26O3 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 0 252.18009999999987 AuxInfo=1/0/N:12,9,10,11,20,15,16,17,18,13,8,6,7,14,19,4,5,3,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3/rA:46OOOCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s4;s2s6;s5;s4;s4;s5;s7;s8;s13;s14;s14;s15;s16;s3s17s18;s3;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7672064 0.1255603 0.1187446 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= 74418 LenC2= 12584 LenP2D= 39253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.44D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -887.463975879023 -887.600624622283 -0.136648743260 -887.869112901451 -0.268488279168 -887.881043033381 -0.011930131930 -887.896127887266 -0.015084853885 -887.897158754612 -0.001030867345 -887.897206057871 -0.000047303260 -887.897212412071 -0.000006354199 -887.897077600370 0.000134811701 -887.897077801630 -0.000000201260 -887.897077990948 -0.000000189319 -887.897078220971 -0.000000230023 -887.897078226907 -0.000000005936 -887.897078227321 -0.000000000414 -887.897078227372 -0.000000000051 -887.897078227404 -0.000000000032 -887.897078227 16 8.833460649848e+02 -5.240726245786e+03 1.883797175589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428995. IVT= 212602 IEndB= 212602 NGot= 939524096 MDV= 431192114 LenX= 431192114 LenY= 431128169 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= 31878 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229823. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.32D+02 1.15D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.08D+02 2.39D+00. 138 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 4.34D-01 6.87D-02. 138 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.77D-04 1.48D-03. 68 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.36D-08 8.84D-06. 4 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 5.68D-13 5.17D-08. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 4.87D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 626 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.432 -2.866 185.114 7.264 1.074 142.641 393.249 0.215 341.982 16.648 3.506 225.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4112.600S 2017-12-15T22:46:35.000+01:00 -18.78156 -18.75592 -18.75122 -9.99329 -9.96164 -9.95126 -9.95115 -9.94336 -9.89654 -9.89542 -9.89490 -9.89326 -9.89180 -9.89075 -9.88747 -9.88583 -9.88419 -9.88284 -9.88233 -9.87728 -0.95628 -0.95319 -0.89260 -0.76509 -0.74987 -0.70163 -0.68754 -0.67347 -0.66576 -0.64772 -0.62400 -0.62170 -0.61673 -0.56857 -0.54070 -0.53591 -0.52683 -0.50471 -0.47528 -0.46764 -0.44826 -0.42145 -0.41922 -0.41288 -0.40735 -0.40380 -0.39800 -0.38946 -0.38039 -0.37750 -0.37427 -0.36442 -0.36163 -0.35745 -0.35225 -0.34873 -0.34166 -0.33292 -0.32926 -0.32876 -0.32087 -0.30996 -0.30568 -0.30179 -0.29807 -0.29633 -0.28978 -0.28002 -0.27132 -0.26772 -0.25552 -0.24714 -0.21473 -0.20632 -0.20311 -0.17634 -0.02656 -0.01202 0.05221 0.06161 0.06682 0.07395 0.08718 0.09253 0.09646 0.10202 0.10870 0.11070 0.11677 0.11952 0.12361 0.13166 0.13684 0.13927 0.14569 0.14829 0.15119 0.15394 0.15972 0.16264 0.16746 0.16923 0.17465 0.17494 0.17758 0.18148 0.18784 0.18873 0.19544 0.19730 0.20317 0.20542 0.20815 0.21378 0.21978 0.22284 0.22747 0.22871 0.23835 0.24593 0.25599 0.25807 0.25904 0.27250 0.27466 0.28221 0.29551 0.30167 0.30676 0.30719 0.31142 0.31646 0.32974 0.33108 0.33235 0.33672 0.34261 0.34712 0.36129 0.36500 0.37136 0.37366 0.37860 0.38076 0.39268 0.39823 0.40547 0.40824 0.41077 0.41539 0.42239 0.42854 0.43155 0.43685 0.44390 0.45260 0.45551 0.46881 0.47487 0.48976 0.49278 0.51314 0.52052 0.53090 0.54051 0.55565 0.57959 0.58965 0.61241 0.62932 0.63221 0.66424 0.66869 0.69286 0.72310 0.73556 0.75606 0.76849 0.79414 0.80585 0.82143 0.83035 0.85567 0.87032 0.88701 0.90538 0.91178 0.92074 0.92921 0.95027 0.96326 0.97823 0.98215 0.98913 0.99208 1.00602 1.02076 1.04839 1.05487 1.06040 1.06195 1.06825 1.07983 1.09220 1.09782 1.10145 1.10746 1.11197 1.11798 1.13469 1.14333 1.15265 1.16796 1.17528 1.19898 1.20957 1.22269 1.25088 1.28059 1.28955 1.29450 1.31058 1.34764 1.35685 1.37891 1.38177 1.45734 1.47578 1.52181 1.79021 1.79504 1.88227 22.32458 22.44823 22.51965 22.52798 22.55116 22.56394 22.58936 22.61954 22.63353 22.64231 22.64901 22.66976 22.67347 22.69130 22.71703 22.72676 22.79792 41.56910 41.58101 41.62428 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 O O O 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 H H -0.313098 -0.284852 -0.270606 0.344895 0.365326 -0.438672 -0.002280 -0.456327 -0.719450 -0.732545 -0.715522 -0.726616 -0.568507 0.502304 -0.383348 -0.429911 -0.360440 -0.357059 0.312386 -0.538540 0.196791 0.219909 0.190229 0.218584 0.218865 0.213116 0.234587 0.208854 0.232706 0.227115 0.200310 0.207533 0.228884 0.229413 0.225546 0.204684 0.234376 0.227480 0.227069 0.237151 0.232237 0.244344 0.234501 0.242005 0.218350 0.218223 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 O O O C C C C C C C C C C C C C C C C C -0.313098 -0.284852 -0.270606 0.344895 0.365326 -0.021972 0.187949 -0.018877 -0.062893 -0.072414 -0.049692 -0.062010 -0.113959 0.502304 -0.146197 -0.197675 -0.116096 -0.122558 0.312386 0.140039 0.00000 -9.81968842e-01 -6.30682728e-01 5.03917529e-02 2.60432438e+02 -2.86626220e+00 1.85113582e+02 7.26399700e+00 1.07419349e+00 1.42640993e+02 -6.2645 -0.0004 -0.0001 0.0007 7.0900 11.3624 21.9215 23.4073 39.1987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5856 23.2841 39.1128 64.5626 73.7347 105.0143 114.5147 127.9524 161.5566 168.3913 181.8544 205.8034 209.7661 212.7947 234.7022 242.3333 247.3118 276.4766 282.7510 301.1418 330.5965 335.1240 353.0074 378.7889 414.2471 420.2896 425.9162 440.4475 454.3166 474.5600 486.6398 508.1047 528.8716 554.6532 604.0192 633.6641 706.9615 713.4634 733.9349 741.5909 788.5782 809.9273 818.4077 820.6211 836.7930 864.1464 880.9353 905.0918 917.7481 923.9426 928.2439 939.9063 964.1808 966.0277 986.7249 989.1421 992.6203 1004.0660 1034.9252 1040.7761 1064.9295 1090.1493 1105.3370 1113.2351 1116.5337 1138.7998 1148.0963 1156.5156 1178.3325 1184.1174 1196.3433 1214.9339 1225.8498 1226.4784 1242.9198 1262.3526 1275.7614 1288.9980 1300.0661 1308.2852 1326.2268 1347.3426 1360.2302 1370.0943 1377.0862 1380.4551 1388.3508 1388.7249 1415.1586 1435.0706 1436.4921 1442.1628 1452.6263 1457.8544 1459.4708 1463.5075 1465.7742 1470.3441 1474.3224 1478.3474 1479.5686 1486.6347 1491.0954 1501.9094 1584.5242 1623.4331 2940.1445 2954.1527 2984.6519 2985.2908 2988.7989 2991.3475 2997.6286 3001.8998 3010.2049 3039.5009 3051.6378 3052.2844 3077.4100 3078.0872 3086.8717 3087.9764 3095.7844 3096.9101 3097.9895 3098.4445 3109.6079 3118.1630 3120.3155 3121.8701 3156.7551 3162.6022 3.9777 3.4852 4.0811 3.2289 3.8401 3.6851 2.2090 2.5320 1.1910 3.2591 2.2233 1.1321 1.1827 1.9846 1.4430 2.2308 1.4200 1.9361 2.4377 2.8683 2.8409 2.7476 3.0238 3.9038 2.9424 3.5357 3.8885 2.6169 2.7206 2.8337 3.2951 3.9834 2.5980 4.0776 3.0239 6.6768 3.1641 3.7287 3.4316 3.6381 2.1651 1.8339 1.7898 1.9845 1.8008 2.8494 3.2462 2.0056 1.9102 1.6710 1.8221 1.4115 1.3523 1.6219 1.8181 1.4441 3.2291 2.6969 1.8500 3.4101 1.5219 2.0646 4.3411 1.2605 1.3856 1.8391 2.0205 1.3388 1.2478 1.4850 2.6183 1.9735 2.5344 3.7112 2.0248 1.8858 1.5878 1.2117 1.5525 1.2782 1.2924 1.5723 1.5746 1.2399 1.2241 5.0968 1.2491 1.2166 3.2797 1.0901 1.1688 1.0826 1.0539 1.0526 1.0490 1.0550 1.0505 1.0533 1.0776 1.0555 1.0557 1.1036 1.0528 2.4327 7.0473 6.4722 1.0828 1.0331 1.0379 1.0482 1.0360 1.0444 1.0505 1.0447 1.0590 1.1036 1.1002 1.1026 1.0984 1.1039 1.0993 1.0994 1.1004 1.1002 1.0998 1.0997 1.0978 1.0901 1.0972 1.0899 1.0937 1.0952 0.0011 0.0011 0.0037 0.0079 0.0123 0.0239 0.0171 0.0244 0.0183 0.0544 0.0433 0.0283 0.0307 0.0529 0.0468 0.0772 0.0512 0.0872 0.1148 0.1533 0.1829 0.1818 0.2220 0.3300 0.2975 0.3680 0.4156 0.2991 0.3309 0.3760 0.4598 0.6059 0.4282 0.7391 0.6500 1.5796 0.9317 1.1183 1.0891 1.1788 0.7933 0.7088 0.7063 0.7874 0.7429 1.2536 1.4843 0.9680 0.9479 0.8405 0.9250 0.7347 0.7407 0.8918 1.0429 0.8325 1.8746 1.6019 1.1675 2.1764 1.0169 1.4456 3.1250 0.9204 1.0177 1.4052 1.5692 1.0551 1.0207 1.2268 2.2079 1.7163 2.2439 3.2892 1.8430 1.7706 1.5226 1.1862 1.5461 1.2890 1.3393 1.6816 1.7165 1.3713 1.3677 5.7226 1.4186 1.3824 3.8698 1.3228 1.4210 1.3266 1.3103 1.3181 1.3165 1.3313 1.3298 1.3416 1.3800 1.3591 1.3617 1.4370 1.3791 3.2332 10.4249 10.0501 5.5148 5.3121 5.4473 5.5041 5.4524 5.5060 5.5618 5.5465 5.6536 6.0073 6.0367 6.0521 6.1291 6.1622 6.1715 6.1765 6.2133 6.2167 6.2188 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