Gaussian 09 GINC-KIMIK2031 CBGUSER 000048970 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 302.2188999999998 0 1 AuxInfo=1/0/N:10,11,24,22,23,6,16,17,18,19,20,21,8,5,7,9,12,13,14,15,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,22.1/rA:49OOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;;s2s8;s4;s4;s8;;s2;s1s3s13;s12;s12;s13;s13;s14s18;s14s19;s16;s17;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23353.inp" -scrdir="/scratch/" chk=000048970.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000048970 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 16 16 16 14 12 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R50 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 7 15 9 14 15 5 10 11 6 25 26 7 27 28 29 30 9 12 31 32 33 34 35 36 37 38 39 40 16 17 15 18 19 20 21 22 41 23 42 20 43 21 44 45 46 24 47 24 48 49 1.4209 1.362 1.4268 1.361 1.2212 1.4578 1.464 1.464 1.5254 1.0985 1.0978 1.5226 1.0963 1.098 1.0965 1.0964 1.5247 1.5095 1.0976 1.0968 1.0983 1.096 1.0958 1.0958 1.0962 1.0943 1.0963 1.0962 1.3948 1.3948 1.4848 1.3949 1.3949 1.395 1.3949 1.395 1.0867 1.3949 1.0867 1.3947 1.0867 1.3948 1.0864 1.0866 1.086 1.3948 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 5 5 10 4 4 4 6 6 25 5 5 5 7 7 27 1 1 1 6 6 29 9 9 9 12 12 31 2 2 2 8 8 33 4 4 4 35 35 36 4 4 4 38 38 39 8 8 16 15 15 18 2 2 20 1 1 3 12 12 22 12 12 23 13 13 20 13 13 21 14 14 18 14 14 19 16 16 24 17 17 24 22 22 23 1 2 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 13 13 13 14 14 14 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 15 14 10 11 11 6 25 26 25 26 26 7 27 28 27 28 28 6 29 30 29 30 30 12 31 32 31 32 32 8 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 17 17 18 19 19 20 21 21 3 13 13 22 41 41 23 42 42 20 43 43 21 44 44 18 45 45 19 46 46 24 47 47 24 48 48 23 49 49 116.0851 117.0679 110.6279 110.6233 110.2751 110.3078 109.9468 111.9387 106.9176 111.1988 106.3297 111.5268 111.5782 110.4086 108.2671 109.1337 105.724 108.8674 109.3652 109.4416 110.0463 109.9993 109.1058 112.3465 109.6673 109.8862 108.7103 109.7275 106.3154 109.76 111.7221 108.8131 108.05 109.3111 109.1534 110.6722 110.5769 112.1144 106.4522 108.4551 108.369 111.7016 112.2618 110.2419 108.3891 106.0162 107.9663 119.9994 120.0001 120.0005 119.9932 120.0092 119.9976 119.9994 119.9993 120.0012 125.9414 110.7924 123.2662 120.0039 120.6676 119.3284 119.9965 120.7668 119.2367 120.0062 121.1359 118.8579 120.0012 122.4248 117.5729 119.9939 120.2954 119.7106 119.9999 122.3165 117.6593 119.9948 120.0058 119.9994 120.0054 120.0023 119.9922 119.9989 120.0019 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 7 7 14 14 14 9 9 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 12 12 12 31 31 31 32 32 32 9 9 31 31 32 32 8 8 17 17 8 8 16 16 18 18 19 19 15 15 19 19 15 15 18 18 2 2 21 21 2 2 20 20 12 12 41 41 12 12 42 42 13 13 43 43 13 13 44 44 16 16 47 47 17 17 48 48 1 1 1 1 1 2 2 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 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 7 7 7 15 15 9 9 9 14 14 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 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 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 6 29 30 3 13 8 33 34 20 21 6 25 26 6 25 26 35 36 37 35 36 37 38 39 40 38 39 40 7 27 28 7 27 28 7 27 28 1 29 30 1 29 30 1 29 30 2 33 34 2 33 34 2 33 34 16 17 16 17 16 17 22 41 22 41 23 42 23 42 1 3 1 3 20 43 20 43 21 44 21 44 18 45 18 45 19 46 19 46 24 47 24 47 24 48 24 48 14 45 14 45 14 46 14 46 23 49 23 49 22 49 22 49 -179.9999 -59.7296 59.7412 -0.0018 -179.9347 150.5399 30.7041 -89.8823 -150.0024 30.1099 156.0707 38.4 -79.5458 -81.4302 160.8991 42.9533 -61.1678 -178.8769 60.0661 176.1301 58.4211 -62.636 61.5085 -60.483 179.1064 -175.7867 62.2218 -58.1888 -179.1063 59.6723 -57.5919 -59.5834 179.1952 61.9311 56.0861 -65.1352 177.6006 179.3565 59.5078 -60.7296 -57.5142 -177.363 62.3996 57.1053 -62.7434 177.0192 -61.7286 60.3233 178.9987 59.2848 -178.6633 -59.9879 175.8059 -62.1422 56.5332 -90.0216 90.0 148.417 -31.5615 32.5337 -147.4448 -179.9808 0.14 -0.0023 -179.8815 179.984 -0.0149 0.0056 -179.9934 179.9469 0.012 -0.1006 179.9645 179.9639 -0.0515 0.0113 179.996 -179.9619 -0.3706 -0.0094 179.582 -179.8952 0.1288 -0.0075 -179.9835 179.8971 1.7312 0.0094 -178.1565 -0.0021 -179.9657 179.8787 -0.0848 -0.0044 179.9756 179.9946 -0.0254 -0.0029 179.9733 -179.9879 -0.0117 -0.001 178.2491 -179.6118 -1.3618 0.0033 -179.9854 179.9669 -0.0219 0.0 179.9887 -179.9801 0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 13689 LenP2D= 41701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.55D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00220 0.00400 0.00458 0.00483 0.00811 0.00845 0.00894 0.00974 0.01330 0.01568 0.01787 0.01932 0.02139 0.02153 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02159 0.02165 0.02171 0.02195 0.02215 0.02247 0.02491 0.03802 0.04247 0.04261 0.04935 0.05351 0.05381 0.05533 0.05546 0.05593 0.05737 0.06375 0.07057 0.07074 0.07503 0.07515 0.08070 0.09438 0.09523 0.11070 0.11308 0.11991 0.12853 0.13023 0.13600 0.13652 0.14787 0.15907 0.15992 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16012 0.16018 0.16055 0.16074 0.17864 0.18085 0.21528 0.21858 0.21997 0.21999 0.22007 0.22110 0.22460 0.22943 0.23248 0.23512 0.23902 0.24256 0.24976 0.25047 0.25163 0.25458 0.26659 0.29335 0.30124 0.30329 0.30657 0.32133 0.32943 0.33873 0.33896 0.33931 0.33949 0.33998 0.34063 0.34083 0.34100 0.34107 0.34115 0.34140 0.34151 0.34199 0.34216 0.34338 0.34589 0.35024 0.35194 0.35201 0.35217 0.35247 0.35271 0.35274 0.35289 0.35394 0.36006 0.36581 0.36983 0.38704 0.42177 0.42216 0.42404 0.42498 0.42824 0.46018 0.46401 0.46431 0.46486 0.46493 0.46507 0.46860 0.49776 0.51791 0.54525 0.92456 RFO step: Lambda=-7.07043958D-09. 1 2 0.00083504 0.00000037 0.00000021 0.00000001 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 R50 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 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 2.81424 2.65137 2.79289 2.63973 2.37815 2.80068 2.79324 2.79173 2.91834 2.09417 2.12409 2.89039 2.08877 2.08812 2.09035 2.09086 2.90673 2.87910 2.09095 2.09149 2.09423 2.09631 2.08762 2.08762 2.11762 2.08395 2.11851 2.08715 2.68065 2.68269 2.80576 2.68905 2.67834 2.68418 2.68376 2.67244 2.07435 2.66929 2.06946 2.64826 2.06885 2.66248 2.06647 2.06726 2.06634 2.67097 2.07122 2.67361 2.07113 2.07085 2.01812 2.06393 1.94678 1.97776 1.94711 1.97298 1.87192 1.94725 1.89930 1.90598 1.86230 1.93386 1.93606 1.90005 1.89227 1.92201 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0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00003 0.00005 -0.00005 0.00006 -0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00009 0.00003 -0.00003 -0.00002 -0.00007 -0.00001 0.00009 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00004 -0.00004 0.00002 0.00002 -0.00003 0.00002 0.00003 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00033 0.00034 0.00035 -0.00002 0.00007 0.00026 0.00022 0.00028 -0.00028 -0.00033 -0.00026 -0.00032 -0.00033 -0.00017 -0.00023 -0.00024 -0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00004 -0.00018 -0.00016 -0.00017 -0.00008 -0.00006 -0.00007 -0.00074 -0.00075 -0.00072 -0.00067 -0.00068 -0.00065 -0.00068 -0.00069 -0.00066 -0.00023 -0.00022 -0.00027 -0.00023 -0.00022 -0.00027 -0.00026 -0.00026 -0.00030 0.00000 0.00002 0.00000 0.00005 0.00007 0.00006 0.00005 0.00007 0.00005 -0.00090 -0.00080 -0.00099 -0.00089 -0.00092 -0.00083 0.00009 0.00011 -0.00001 0.00001 -0.00010 -0.00009 0.00000 0.00001 -0.00013 -0.00004 -0.00012 -0.00004 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00004 -0.00005 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 2.81427 2.65133 2.79295 2.63972 2.37813 2.80062 2.79324 2.79169 2.91832 2.09417 2.12411 2.89039 2.08878 2.08812 2.09035 2.09086 2.90669 2.87913 2.09095 2.09150 2.09423 2.09632 2.08762 2.08762 2.11763 2.08396 2.11852 2.08715 2.68065 2.68270 2.80580 2.68904 2.67832 2.68419 2.68376 2.67245 2.07435 2.66929 2.06945 2.64827 2.06885 2.66250 2.06646 2.06726 2.06634 2.67097 2.07122 2.67361 2.07113 2.07085 2.01812 2.06394 1.94684 1.97772 1.94716 1.97293 1.87198 1.94724 1.89933 1.90596 1.86229 1.93387 1.93605 1.90008 1.89228 1.92201 1.87885 1.86599 1.89389 1.89547 1.96134 1.96079 1.88447 1.99327 1.87772 1.87182 1.93449 1.91362 1.86776 1.87526 1.91336 1.89982 1.93786 1.92902 1.90791 1.91521 1.91343 1.98035 1.88430 1.88466 1.88324 1.92914 1.97396 1.90729 1.88730 1.87810 1.88516 2.10200 2.11185 2.06929 2.06505 2.13790 2.08024 2.01293 2.17210 2.09815 2.13527 1.95891 2.18901 2.11032 2.08557 2.08727 2.10601 2.07951 2.09761 2.10441 2.06881 2.10996 2.10781 2.07747 2.09791 2.09141 2.07100 2.12077 2.08434 2.11447 2.08437 2.09505 2.09253 2.09559 2.09970 2.09019 2.09329 2.08599 2.09828 2.09891 3.07879 -1.08507 0.95925 0.00104 -3.13837 3.10313 0.99547 -1.09068 -3.12903 0.01463 2.93179 0.83824 -1.19527 -1.13652 3.05311 1.01960 -0.99707 -3.06375 1.11273 3.05472 0.98805 -1.11866 1.06992 -1.04898 3.13364 -2.99857 1.16572 -0.93485 -3.00474 1.17575 -0.88856 -0.92694 -3.02963 1.18924 1.09973 -1.00296 -3.06728 -3.07641 1.13068 -0.99870 -0.94790 -3.02399 1.12982 1.10358 -0.97251 -3.10189 -1.26389 0.82825 2.94864 0.89121 2.98335 -1.17944 2.89524 -1.29581 0.82459 -1.84034 1.29090 2.31869 -0.83325 0.26055 -2.89140 3.12814 -0.01960 -0.00335 3.13210 -3.12806 0.00194 0.00337 3.13337 3.12831 -0.01102 -0.01211 3.13175 -3.13797 0.00171 0.00249 -3.14102 3.13865 -0.00351 -0.00176 3.13926 3.14141 0.00122 -0.00215 3.14084 -3.14088 0.00082 0.00287 -3.13861 0.00165 3.13840 -3.13379 0.00296 -0.00170 3.14087 -3.13158 0.01099 -0.00055 3.13960 -3.14018 -0.00002 -0.00090 3.14058 3.14127 -0.00043 0.00009 3.13890 -3.13665 0.00216 -0.00006 -3.13887 3.14055 0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.004008 0.000835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.529939e-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 R50 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 7 15 9 14 15 5 10 11 6 25 26 7 27 28 29 30 9 12 31 32 33 34 35 36 37 38 39 40 16 17 15 18 19 20 21 22 41 23 42 20 43 21 44 45 46 24 47 24 48 49 1.4892 1.403 1.4779 1.3969 1.2585 1.4821 1.4781 1.4773 1.5443 1.1082 1.124 1.5295 1.1053 1.105 1.1062 1.1064 1.5382 1.5236 1.1065 1.1068 1.1082 1.1093 1.1047 1.1047 1.1206 1.1028 1.1211 1.1045 1.4185 1.4196 1.4847 1.423 1.4173 1.4204 1.4202 1.4142 1.0977 1.4125 1.0951 1.4014 1.0948 1.4089 1.0935 1.0939 1.0935 1.4134 1.096 1.4148 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 5 5 10 4 4 4 6 6 25 5 5 5 7 7 27 1 1 1 6 6 29 9 9 9 12 12 31 2 2 2 8 8 33 4 4 4 35 35 36 4 4 4 38 38 39 8 8 16 15 15 18 2 2 20 1 1 3 12 12 22 12 12 23 13 13 20 13 13 21 14 14 18 14 14 19 16 16 24 17 17 24 22 22 23 1 2 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 13 13 13 14 14 14 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 15 14 10 11 11 6 25 26 25 26 26 7 27 28 27 28 28 6 29 30 29 30 30 12 31 32 31 32 32 8 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 17 17 18 19 19 20 21 21 3 13 13 22 41 41 23 42 42 20 43 43 21 44 44 18 45 45 19 46 46 24 47 47 24 48 48 23 49 49 115.6299 118.2543 111.5424 113.3172 111.5612 113.0432 107.2532 111.5694 108.8216 109.2044 106.702 110.8019 110.928 108.865 108.4191 110.123 107.6523 106.9152 108.5119 108.6038 112.3749 112.3446 107.9709 114.2013 107.5837 107.2488 110.839 109.6461 107.0149 107.4395 109.6291 108.8543 111.0314 110.525 109.316 109.7327 109.6316 113.465 107.9626 107.9836 107.9023 110.5319 113.1002 109.2793 108.1349 107.6069 108.0111 120.4375 120.9987 118.5612 118.3189 122.4915 119.1896 115.3314 124.4512 120.2172 122.341 112.2381 125.4209 120.9125 119.4942 119.5924 120.6659 119.1472 120.1836 120.5734 118.5325 120.894 120.7682 119.0281 120.2037 119.8283 118.6587 121.513 119.423 121.149 119.428 120.0377 119.8936 120.0681 120.3035 119.7597 119.9367 119.5189 120.2224 120.2586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 7 7 14 14 14 9 9 10 10 10 11 11 11 5 5 5 11 11 11 5 5 5 10 10 10 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 12 12 12 31 31 31 32 32 32 9 9 31 31 32 32 8 8 17 17 8 8 16 16 18 18 19 19 15 15 19 19 15 15 18 18 2 2 21 21 2 2 20 20 12 12 41 41 12 12 42 42 13 13 43 43 13 13 44 44 16 16 47 47 17 17 48 1 1 1 1 1 2 2 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 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 7 7 7 15 15 9 9 9 14 14 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 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 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 6 29 30 3 13 8 33 34 20 21 6 25 26 6 25 26 35 36 37 35 36 37 38 39 40 38 39 40 7 27 28 7 27 28 7 27 28 1 29 30 1 29 30 1 29 30 2 33 34 2 33 34 2 33 34 16 17 16 17 16 17 22 41 22 41 23 42 23 42 1 3 1 3 20 43 20 43 21 44 21 44 18 45 18 45 19 46 19 46 24 47 24 47 24 48 24 48 14 45 14 45 14 46 14 46 23 49 23 49 22 49 22 176.3832 -62.1896 54.9406 0.0604 -179.819 177.7816 57.0232 -62.5076 -179.2643 0.8572 167.9945 48.046 -68.4648 -65.108 174.9435 58.4326 -57.1278 -175.5395 63.7548 175.0253 56.6136 -64.0921 61.3118 -60.0934 179.5537 -171.8006 66.7942 -53.5587 -172.1167 67.4088 -50.8697 -53.0711 -173.5456 68.1759 63.0486 -57.4259 -175.7044 -176.2525 64.7961 -57.2059 -54.2975 -173.249 64.7491 63.2454 -55.7061 -177.708 -72.4153 47.4544 168.9448 51.0595 170.9292 -67.5804 165.8821 -74.2481 47.2423 -105.3923 74.009 132.9078 -47.6909 14.9812 -165.6175 179.224 -1.129 -0.1917 179.4553 -179.2191 0.1161 0.1932 179.5283 179.2461 -0.6288 -0.6869 179.4382 -179.7922 0.0964 0.1431 -179.9684 179.8321 -0.2031 -0.1002 179.8645 179.9924 0.0727 -0.1235 179.9569 -179.9617 0.0451 0.1653 -179.8279 0.0943 179.8169 -179.5524 0.1703 -0.098 179.9581 -179.4262 0.6298 -0.0319 179.8854 -179.9178 -0.0005 -0.0526 179.9407 179.9831 -0.0236 0.0053 179.8464 -179.7168 0.1242 -0.0033 -179.8443 179.9405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2188999999998 AuxInfo=1/0/N:10,11,24,22,23,6,16,17,18,19,20,21,8,5,7,9,12,13,14,15,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,22.1/rA:49OOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;;s2s8;s4;s4;s8;;s2;s1s3s13;s12;s12;s13;s13;s14s18;s14s19;s16;s17;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.250207 0.000000 2.301989 6.387440 0.000000 4.843547 10.713844 6.505021 0.000000 3.754700 9.898541 5.151215 1.457826 0.000000 2.395130 8.402103 4.215275 2.448581 1.525368 0.000000 1.420909 7.663744 2.718855 3.802155 2.519843 1.522626 0.000000 8.227183 2.414861 8.553304 12.394459 11.720906 10.207627 9.635167 0.000000 6.801123 1.426803 7.299361 10.934076 10.268890 8.748968 8.214273 1.524730 0.000000 6.056693 12.035636 7.489538 1.464037 2.402600 3.711084 4.884656 13.786244 12.311472 0.000000 5.349239 10.974034 7.077422 1.464040 2.402535 3.099076 4.436387 12.450365 11.051804 2.402566 0.000000 8.457142 2.939040 8.485329 12.787520 12.010571 10.535925 9.826416 1.509467 2.520596 14.187114 12.779703 0.000000 2.344245 4.150719 2.384384 7.167473 6.095651 4.723525 3.663047 6.296285 4.965827 8.391157 7.593195 6.425420 0.000000 4.925525 1.361025 5.048620 9.497182 8.616273 7.139073 6.330667 3.621907 2.378125 10.800511 9.800295 3.942085 2.789695 0.000000 1.362024 5.635508 1.221234 6.087510 4.875230 3.661766 2.361361 7.753057 6.412675 7.221413 6.601181 7.831945 1.484790 4.274484 0.000000 8.724411 3.973900 8.839647 12.843883 12.112769 10.676594 10.033498 2.515846 3.348771 14.273328 12.679489 1.394836 6.877539 4.724036 8.182345 0.000000 8.745304 3.174229 8.414046 13.312750 12.415607 10.969048 10.094072 2.515830 3.348567 14.669382 13.399891 1.394807 6.541537 4.123238 7.928907 2.415908 0.000000 3.641832 3.658426 2.858112 8.485093 7.342049 6.036861 4.845126 5.880958 4.750272 9.666596 8.918169 5.815395 1.394917 2.415898 2.494218 6.392357 5.662898 0.000000 2.666711 3.658454 3.619938 7.082509 6.241089 4.744271 4.085488 5.606951 4.153492 8.396500 7.414591 5.990014 1.394858 2.415937 2.494368 6.422421 6.373342 2.415986 0.000000 4.758726 2.386825 4.250860 9.560779 8.511571 7.125367 6.066677 4.617850 3.614461 10.796409 9.936204 4.576777 2.415992 1.394982 3.775466 5.326465 4.378803 1.394743 2.789798 0.000000 4.061240 2.386738 4.796387 8.341046 7.582354 6.069176 5.479093 4.263314 2.783849 9.675746 8.612199 4.796641 2.415930 1.394883 3.775572 5.362461 5.265428 2.789691 1.394802 2.416108 0.000000 9.255561 4.938128 9.114483 13.420861 12.612641 11.237828 10.493629 3.799062 4.575607 14.835735 13.208133 2.416108 7.404169 5.527694 8.607620 1.394990 2.789828 6.793828 7.166253 5.832981 6.262793 0.000000 9.275118 4.320557 8.702201 13.870112 12.903628 11.515905 10.551430 3.798873 4.575274 15.217034 13.901049 2.415887 7.093002 5.023753 8.366932 2.789595 1.394868 6.112311 7.122140 4.982425 6.179740 2.415930 0.000000 9.519485 5.081551 9.048059 13.922117 12.998829 11.644772 10.744576 4.299236 5.078880 15.297467 13.808992 2.789769 7.505061 5.658225 8.695837 2.415945 2.416088 6.663665 7.489525 5.678882 6.628602 1.394777 1.394914 0.000000 4.009933 10.168356 5.115754 2.103440 1.098455 2.123325 2.716855 12.128855 10.657058 2.498147 3.336425 12.439987 6.278162 8.866918 4.989402 12.645118 12.754543 7.452266 6.549721 8.668285 7.905793 13.151834 13.256948 13.449651 0.000000 4.070334 10.248559 5.145074 2.127514 1.097808 2.177841 2.755302 12.042377 10.638927 2.844347 2.560032 12.201892 6.341376 8.943118 5.039552 12.219310 12.571456 7.509432 6.627175 8.733501 7.987609 12.605257 12.946793 12.963224 1.757809 0.000000 2.607129 8.195983 4.597449 2.725393 2.181414 1.096278 2.136971 9.809635 8.389470 4.150106 2.840959 10.115839 4.767828 6.985869 3.899525 10.136926 10.655791 6.110683 4.600045 7.097571 5.847649 10.695826 11.188675 11.207770 3.056236 2.572438 0.000000 2.617992 8.202160 4.612002 2.692300 2.168017 1.097957 2.149379 10.023397 8.524494 3.878377 3.548272 10.501089 4.778712 6.993534 3.912228 10.741924 10.964563 6.122852 4.606543 7.108172 5.852898 11.421693 11.631188 11.849114 2.471664 3.086285 1.749208 0.000000 2.062640 8.046920 2.691859 4.102515 2.762946 2.159912 1.096480 10.161409 8.730981 4.934282 5.007726 10.377275 4.004234 6.706986 2.640314 10.697060 10.538081 5.048974 4.588150 6.321906 5.960327 11.159324 11.006889 11.308915 2.501589 3.080403 3.051908 2.501702 0.000000 2.063546 8.047902 2.692931 4.117416 2.771976 2.159275 1.096425 9.951099 8.601109 5.148187 4.514555 9.985677 4.004822 6.707513 2.641539 10.082229 10.218543 5.049273 4.589056 6.322229 5.961127 10.406442 10.538442 10.629992 3.092746 2.554758 2.484869 3.060783 1.786453 0.000000 8.809100 2.664862 9.030641 13.056214 12.360282 10.842654 10.228605 1.097643 2.157812 14.415717 13.205642 2.132204 6.791033 4.012129 8.273087 3.350832 2.635948 6.266175 6.161170 4.925032 4.790621 4.507060 4.004039 4.766054 12.693615 12.728026 10.526380 10.592569 10.664299 10.602575 0.000000 8.803196 3.360758 9.333501 12.716914 12.148062 10.636133 10.194709 1.096811 2.159977 14.130298 12.685294 2.144568 7.038405 4.475901 8.461280 2.657755 3.356904 6.768568 6.205790 5.573368 4.874380 4.024839 4.516984 4.782119 12.621682 12.485976 10.155033 10.431274 10.787839 10.518561 1.756197 0.000000 6.350032 2.098095 6.996882 10.335106 9.704764 8.198602 7.730001 2.137482 1.098305 11.748101 10.334380 2.746711 4.699297 2.529579 6.064755 3.118861 3.756233 4.666962 3.813674 3.733543 2.588831 4.298404 4.780861 5.004036 10.185946 10.017580 7.731359 8.059565 8.360327 8.041644 3.051185 2.481307 0.000000 6.955676 2.060500 7.687703 10.845301 10.281289 8.756659 8.357070 2.152064 1.096032 12.200491 11.013072 3.458865 5.308690 2.880626 6.716603 4.278703 4.288744 5.270968 4.317243 4.224035 2.949028 5.575157 5.582692 6.124641 10.646978 10.754312 8.422311 8.402434 8.841488 8.863820 2.482137 2.462903 1.788149 0.000000 6.089217 12.036549 7.404329 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9.301970 7.320803 2.170642 3.441701 2.672637 8.517944 6.747175 1.094788 3.433772 2.176691 3.926826 9.129113 7.499521 8.672762 7.605291 7.608935 6.521923 6.671872 5.110751 5.027551 6.909010 7.914090 6.095031 6.123946 9.914027 10.926144 10.217512 8.720712 9.430307 10.326822 9.129083 5.922100 0.000000 2.413399 4.658210 4.018491 6.477453 5.705690 4.163520 3.820723 6.511020 4.975519 7.895995 6.518100 7.223782 2.169955 3.437966 2.761437 8.024036 7.443748 3.436990 1.093527 3.920639 2.175094 8.918570 8.397529 9.092289 6.155395 6.126225 3.896942 4.011958 4.397980 4.433594 6.915026 6.969782 4.697945 4.764445 8.100514 8.530432 8.398459 5.618796 6.941493 7.327155 8.151479 7.086673 4.329039 0.000000 5.837519 2.560667 4.980152 10.783116 9.609754 8.259029 7.118638 4.783273 4.036408 12.030477 11.031267 5.055133 3.453939 2.169035 4.678089 6.361527 4.407085 2.182492 3.920841 1.093948 3.443569 7.014311 5.300765 6.560871 9.762526 9.733482 8.204219 8.371565 7.294463 7.233868 4.590789 5.815091 4.502906 4.505692 12.028271 12.876994 12.337305 10.277577 11.220649 11.988339 7.047891 3.482242 2.535325 5.014352 0.000000 4.816312 2.784414 5.847739 8.869545 8.185213 6.642499 6.277064 4.123567 2.596673 10.313628 8.769197 4.960262 3.441684 2.195248 4.708720 5.726148 5.459119 3.925642 2.166705 3.460210 1.093462 6.778749 6.552022 7.147130 8.642630 8.586597 6.281846 6.414161 6.782516 6.803991 4.647329 4.489727 2.325731 2.389429 10.542326 10.874815 10.837677 7.777118 9.187038 9.483475 5.765813 5.267605 5.020140 2.496311 4.352885 0.000000 11.619503 6.308160 11.929193 15.615530 14.919910 13.475699 13.016462 4.731707 5.624962 17.062825 15.127832 3.453804 9.789248 7.359064 11.142235 2.178595 3.919990 9.369703 9.094342 8.197324 7.873764 1.096041 3.438732 2.179772 15.552349 14.982138 12.820347 13.534675 13.685989 13.121021 5.478909 4.725830 5.255791 6.503283 17.490016 17.614787 17.349807 14.101116 15.214771 15.809321 2.502529 5.015073 10.116634 9.654480 8.066414 7.516802 0.000000 10.131818 4.892501 9.598602 14.760561 13.722467 12.352604 11.448362 4.736321 5.329460 16.101626 14.588558 3.450431 7.939232 5.768633 9.203649 3.914407 2.175612 6.994046 7.874035 5.847630 6.876754 3.437584 1.095993 2.179577 14.147087 13.658652 11.923108 12.581939 11.931385 11.366982 4.898948 5.582136 5.404611 6.396825 16.344512 16.873693 16.280125 13.706435 14.587122 15.483985 5.012077 2.507154 7.357521 8.783257 5.246940 7.150058 4.346343 0.000000 11.535802 6.357649 11.379102 15.821435 14.937505 13.556997 12.867294 5.469783 6.251994 17.209838 15.432918 3.946307 9.546037 7.305918 10.822771 3.443609 3.445707 8.855499 9.200503 7.729782 8.120049 2.181265 2.182909 1.095846 15.505154 14.861252 12.962010 13.773419 13.493725 12.798340 5.961834 5.932151 6.020776 7.309132 17.585308 17.887263 17.380893 14.487282 15.399829 16.238075 4.346743 4.351022 9.373236 9.936369 7.354748 8.099196 2.514169 2.513964 0.000000 0.5371507 0.0555320 0.0533294 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= 265 265 265 265 265 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 13156 LenP2D= 40171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.59D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 261 261 262 262 262 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1055.68363379287 -1055.83615409579 -0.152520302925 -1055.97003503509 -0.133880939299 -1055.00960945711 0.960425577985 -1056.02498020416 -1.015370747049 -1056.11915064350 -0.094170439341 -1056.12193011982 -0.002779476320 -1056.12280356569 -0.000873445875 -1056.12286398040 -0.000060414708 -1056.12279502208 0.000068958320 -1056.12279328636 0.000001735718 -1056.12279579786 -0.000002511494 -1056.12279574666 0.000000051195 -1056.12279584605 -0.000000099389 -1056.12279584875 -0.000000002705 -1056.12279584897 -0.000000000216 -1056.12279584902 -0.000000000050 -1056.12279585 17 1.052431785535e+03 -6.180745091326e+03 2.212492453163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.64390241e-01 1.27073656e+00 -6.57890120e-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 49 8 8 8 7 6 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 1 0.006114323 0.018599012 -0.011061564 0.025672018 -0.020996668 0.001591927 -0.020149237 -0.043231132 0.027452459 -0.006402845 0.003742462 -0.003909603 0.011452270 -0.005762199 -0.014467252 0.011994462 -0.000342677 0.000436871 -0.030457365 0.000633341 0.007534288 0.008311662 -0.007181897 -0.001340682 0.008988288 0.023387245 -0.007559835 -0.003516454 0.002883383 -0.009223800 0.001950020 0.011021140 -0.007558460 -0.004125867 0.007404907 -0.017656300 -0.022062492 0.001728975 0.004824886 -0.008549594 0.004050671 -0.000944843 0.042011292 0.021428566 -0.020992477 -0.001803752 0.007576575 0.004967671 0.002702707 -0.010269871 -0.002724740 0.010211438 -0.009397102 0.001016320 0.004818474 0.013712842 -0.008597871 0.006169889 -0.014942079 0.003460625 -0.015969306 0.010400384 -0.002184676 -0.000494337 0.007388449 0.009326706 0.002926394 -0.010513014 0.001201040 0.004374092 -0.004181757 0.012204147 -0.005302757 -0.003558195 -0.003133698 0.000195279 -0.002163370 0.014541534 0.001240557 0.005934607 0.003918229 -0.003740441 -0.000180205 -0.004691375 -0.002489156 -0.007933998 0.000066408 -0.000547708 -0.004608027 0.007121704 0.000429333 -0.002640692 -0.005927498 -0.003066304 0.006767837 -0.001833294 -0.006038550 0.001094158 0.004203358 -0.003654604 0.005766758 -0.006993711 0.001095726 -0.005069660 -0.003161617 -0.002599624 0.005693294 -0.000459350 -0.008084847 -0.005024772 0.011844000 0.006549754 -0.000502592 0.000137576 -0.003870727 -0.002819009 0.014366634 -0.004354283 0.003485783 -0.002302241 -0.001911029 0.006665882 -0.002332565 -0.001248432 -0.001973422 -0.005972129 -0.004517414 -0.003407513 0.003239578 -0.006687157 -0.001353283 0.002082965 0.005805463 -0.001069446 -0.000189868 0.003711062 0.003908571 -0.002708576 0.000366270 0.004245658 0.005423719 0.002202269 -0.006347520 0.000838622 0.002351242 -0.002050397 0.006126757 0.043231132 0.009929891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1056.14813582752 -1056.14815658144 -0.000020753919 -1056.14815651128 0.000000070163 -1056.14815664298 -0.000000131699 -1056.14815667702 -0.000000034041 -1056.14815668129 -0.000000004275 -1056.14815668166 -0.000000000371 -1056.14815668163 0.000000000032 -1056.14815668 8 1.050806526367e+03 -6.064720780811e+03 2.155487487972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 V V -18.802301 -18.796377 -18.748516 -13.989185 -10.018901 -9.977154 -9.966011 -9.949488 -9.921727 -9.919778 -9.917951 -9.916326 -9.915638 -9.914683 -9.914019 -9.910923 -9.909223 -9.908441 -9.906563 -9.905933 -9.905274 -9.904846 -9.901071 -9.895777 -0.995917 -0.979082 -0.918166 -0.834823 -0.787711 -0.777644 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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|49 H 1S|2S 1.13239 0.85928 0.94851 0.90555 0.98897 1.16866 1.25862 0.19588 0.36934 0.46377 1.13233 0.85935 0.94380 0.91149 1.05971 1.08111 1.28992 0.27261 0.26387 0.45496 1.13253 0.85917 0.97409 0.85945 1.28446 1.06558 1.02668 0.42725 0.24885 0.38395 1.15941 0.83092 0.83366 0.73266 0.90183 0.93134 1.17218 0.06662 0.10186 0.34993 1.17436 0.81422 0.73111 0.62212 0.85664 0.83338 0.92985 0.05953 0.09082 0.22052 1.17426 0.81419 0.72529 0.61537 0.86498 0.87418 0.93629 0.07628 0.11981 0.20998 1.17442 0.81415 0.74611 0.62087 0.68067 0.92818 0.96902 0.01147 0.10593 0.20630 1.17423 0.81413 0.72053 0.70526 0.85234 0.93956 0.89583 0.08528 0.24285 0.15198 1.17444 0.81414 0.74808 0.62261 0.90016 0.71525 0.96069 0.08503 0.07112 0.18786 1.17431 0.81432 0.73456 0.68194 0.79816 0.93808 0.93482 0.09417 0.22661 0.21752 1.17429 0.81435 0.73342 0.69209 0.94514 0.86095 0.86964 0.22076 0.14847 0.16643 1.17442 0.81401 0.75688 0.38707 0.80469 0.91152 0.85845 0.11817 -0.21668 -0.07598 1.17430 0.81392 0.74952 0.47316 0.88517 0.91844 0.82126 -0.05702 -0.22155 0.22604 1.17449 0.81401 0.78076 0.29587 0.77619 0.95328 0.79370 -0.02371 -0.12590 0.17975 1.17461 0.81385 0.80304 0.23414 0.88887 0.82163 0.74089 0.07125 0.10211 0.17153 1.17441 0.81406 0.75221 0.54967 0.80711 0.91853 0.88226 0.19837 0.19304 0.14169 1.17440 0.81404 0.75425 0.55176 0.80599 0.92156 0.88191 0.19571 0.15865 0.10524 1.17441 0.81401 0.75566 0.55422 0.91397 0.95061 0.73838 0.04126 0.16457 0.22049 1.17440 0.81394 0.75219 0.58813 0.93593 0.92846 0.73720 0.10076 0.09813 0.21338 1.17433 0.81409 0.74818 0.55633 0.93743 0.90490 0.78977 0.10862 0.10389 0.24056 1.17430 0.81412 0.74550 0.52844 0.90762 0.92639 0.80807 -0.01090 0.16312 0.28079 1.17442 0.81416 0.75597 0.51635 0.80411 0.92112 0.87711 0.20717 0.07241 0.07840 1.17442 0.81414 0.75570 0.52263 0.79691 0.92685 0.87889 0.16293 0.11980 0.07654 1.17442 0.81418 0.75518 0.53400 0.80637 0.90333 0.89239 0.20698 -0.01296 0.16845 0.51584 0.27608 0.50995 0.31631 0.51366 0.26723 0.51012 0.25962 0.51313 0.26213 0.51211 0.26533 0.50831 0.25725 0.51129 0.28301 0.51292 0.26268 0.51471 0.26761 0.51371 0.26037 0.51324 0.26426 0.50868 0.30439 0.51549 0.24928 0.50808 0.30661 0.51319 0.26624 0.51677 0.25570 0.51437 0.23512 0.51035 0.21878 0.51185 0.21990 0.51151 0.23699 0.51623 0.23412 0.51624 0.25923 0.51616 0.25859 0.51596 0.25603 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 49 O O O N C 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 H -0.290968 -0.269148 -0.262006 -0.080411 -0.332558 -0.410619 -0.257100 -0.582000 -0.279366 -0.614482 -0.625544 0.467450 0.216747 0.381573 0.178094 -0.431364 -0.363509 -0.327570 -0.342527 -0.378111 -0.337461 -0.221215 -0.228818 -0.242337 0.208079 0.173733 0.219113 0.230264 0.224741 0.222556 0.234438 0.205692 0.224394 0.217684 0.225918 0.222491 0.186926 0.235229 0.185310 0.220575 0.227533 0.250511 0.270864 0.268247 0.251502 0.249657 0.224531 0.225253 0.228009 0.00000 1.83697588e-01 1.35136147e+00 3.11683832e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4669 3.4348 0.0792 3.4673 -123.9524 -141.4065 -141.0699 0.0524 -5.9207 -1.5975 11.5239 -5.9302 -5.5937 0.0524 -5.9207 -1.5975 -127.5291 16.6420 10.7440 87.5460 29.6597 76.7062 55.5997 -4.7498 0.7096 -27.5478 -22684.6903 -1857.2068 -992.7827 -69.3457 -163.1962 -312.7076 -123.8670 -134.1422 -147.8317 -4076.5740 -3941.8900 -469.3595 74.4332 -69.0670 -28.5974 0 -1056.1481567 9.406E-9 4.654E-6 8.5677082,-4.4089592,-4.1587489,0.0389682,-4.4018976,-1.1877 C01 [X(C20H25N1O3)] 0.1836976 1.3513615 0.0311684 @ -0.000003469 -0.000012499 0.000011622 -0.000006725 0.000010804 0.000010587 -0.000007100 -0.000013102 0.000005842 0.000004720 0.000004351 0.000003387 0.000005242 -0.000001568 -0.000006726 -0.000003910 0.000004031 -0.000002941 0.000010904 0.000005814 -0.000002325 -0.000004050 -0.000007467 0.000002497 0.000013257 -0.000014620 -0.000006425 -0.000008256 -0.000002526 -0.000008134 0.000002071 0.000004202 0.000001264 0.000000617 0.000000302 -0.000005898 -0.000004197 0.000003604 0.000003204 0.000004745 -0.000007350 -0.000006734 -0.000000415 0.000021233 -0.000011070 0.000002541 -0.000001145 -0.000002237 0.000000004 -0.000003697 0.000005055 -0.000000017 -0.000000274 0.000003329 0.000004005 0.000000943 -0.000004058 0.000001487 -0.000002744 -0.000000284 -0.000009341 0.000002038 0.000003550 0.000000160 0.000000386 -0.000001135 -0.000000362 0.000001960 -0.000001065 0.000000505 0.000001578 0.000000994 -0.000004556 -0.000000347 0.000002844 0.000001689 0.000001072 0.000003243 -0.000003083 0.000006980 0.000000625 0.000001928 -0.000002999 0.000000374 -0.000001812 -0.000005632 0.000002323 0.000001083 0.000000758 0.000002897 0.000000914 0.000001392 0.000001117 -0.000002911 0.000006472 0.000000229 0.000000778 0.000000296 -0.000001383 -0.000001939 0.000000222 -0.000004286 0.000000861 -0.000000159 0.000000734 0.000002015 0.000000701 0.000001419 -0.000002150 0.000000596 0.000001175 0.000005108 -0.000002112 -0.000001885 0.000000639 0.000000083 -0.000000007 0.000000025 -0.000001835 -0.000002762 0.000000036 0.000000584 -0.000003128 -0.000001947 0.000000555 0.000000141 -0.000001000 -0.000000328 0.000001774 -0.000000355 -0.000001263 0.000001630 -0.000000743 -0.000000382 0.000002767 0.000002272 -0.000002572 -0.000000086 0.000000030 0.000001901 -0.000002040 0.000000264 0.000000347 0.000000535 0.000000438 0.000001417 -0.000000548 302.2188999999998 AuxInfo=1/0/N:10,11,24,22,23,6,16,17,18,19,20,21,8,5,7,9,12,13,14,15,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,22.1/rA:49OOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;;s2s8;s4;s4;s8;;s2;s1s3s13;s12;s12;s13;s13;s14s18;s14s19;s16;s17;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000048970 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:10,11,24,22,23,6,16,17,18,19,20,21,8,5,7,9,12,13,14,15,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,22.1/rA:49OOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;;s2s8;s4;s4;s8;;s2;s1s3s13;s12;s12;s13;s13;s14s18;s14s19;s16;s17;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24294.inp" -scrdir="/scratch/" chk=000048970-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 000048970 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 16 16 16 14 12 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000041 0.081751 0.024736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.442936e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1802.2786245380 290 676 290 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 49 49 49 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 0 302.2188999999998 AuxInfo=1/0/N:10,11,24,22,23,6,16,17,18,19,20,21,8,5,7,9,12,13,14,15,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,22.1/rA:49OOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;;s2s8;s4;s4;s8;;s2;s1s3s13;s12;s12;s13;s13;s14s18;s14s19;s16;s17;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426700 0.000000 2.332674 6.475522 0.000000 4.949035 11.090338 6.574372 0.000000 3.811265 10.168277 5.179000 1.482055 0.000000 2.425441 8.665961 4.230998 2.524513 1.544318 0.000000 1.489235 7.894785 2.734760 3.857940 2.530236 1.529525 0.000000 8.585409 2.431647 8.872947 12.967709 12.196054 10.661827 10.073698 0.000000 7.089455 1.477936 7.540165 11.431187 10.667749 9.131017 8.578620 1.538176 0.000000 6.206224 12.475495 7.566701 1.478117 2.447465 3.826891 4.954022 14.401401 12.864214 0.000000 5.342179 11.118211 7.162221 1.477317 2.472292 3.061516 4.494578 12.851882 11.334207 2.443820 0.000000 9.184396 3.086242 9.323667 13.611205 12.792589 11.285768 10.651702 1.523555 2.570722 15.045482 13.407052 0.000000 2.397866 4.225528 2.440095 7.333673 6.201027 4.811601 3.766923 6.548073 5.151668 8.603870 7.618509 7.097479 0.000000 5.044518 1.396887 5.127355 9.776760 8.809319 7.322029 6.505305 3.746612 2.467834 11.141329 9.862999 4.360665 2.831709 0.000000 1.403042 5.708046 1.258461 6.224977 4.965385 3.727461 2.448259 8.029478 6.616932 7.392882 6.665910 8.556645 1.484745 4.315788 0.000000 10.075961 4.334995 10.390619 14.270477 13.540421 12.042260 11.529832 2.554060 3.553561 15.725116 13.932857 1.418541 8.136622 5.507112 9.565116 0.000000 9.132783 3.148686 8.935559 13.752633 12.812219 11.348555 10.557205 2.562103 3.291378 15.147831 13.608727 1.419619 6.916031 4.316956 8.330285 2.439907 0.000000 3.708018 3.676134 2.898094 8.652506 7.444173 6.130002 4.941353 6.105946 4.907813 9.869403 8.972805 6.539524 1.422981 2.441656 2.496766 7.704748 6.129769 0.000000 2.779039 3.752971 3.712972 7.343078 6.430680 4.916947 4.268036 5.813851 4.310960 8.722527 7.450125 6.483517 1.417317 2.442930 2.544418 7.403863 6.575048 2.449666 0.000000 4.850800 2.380484 4.298767 9.777906 8.650751 7.259122 6.194428 4.799893 3.741447 11.056905 9.999418 5.222115 2.453043 1.420408 3.792700 6.452708 4.810450 1.401397 2.827186 0.000000 4.187908 2.492537 4.895272 8.641560 7.798548 6.270445 5.676815 4.413238 2.902929 10.048203 8.658480 5.144990 2.457017 1.420183 3.831982 6.081988 5.363576 2.832240 1.408923 2.462712 0.000000 10.838274 5.324652 11.032455 15.014072 14.252407 12.794896 12.251321 3.859159 4.769204 16.454838 14.612184 2.464422 8.905028 6.413302 10.282102 1.414194 2.823970 8.404737 8.280655 7.195475 7.043649 0.000000 9.964451 4.408446 9.670687 14.520606 13.560018 12.141733 11.337791 3.861195 4.573891 15.901875 14.301634 2.460898 7.801854 5.421546 9.141098 2.818423 1.412525 6.985018 7.545509 5.764016 6.430235 2.443361 0.000000 10.789276 5.358692 10.702132 15.136186 14.264183 12.844493 12.163812 4.373941 5.190549 16.542107 14.791848 2.850463 8.756661 6.380248 10.089806 2.449250 2.452283 8.086505 8.347644 6.899637 7.200382 1.413418 1.414813 0.000000 4.097160 10.490090 5.135719 2.097334 1.108185 2.171925 2.705668 12.592217 11.072169 2.569765 3.399902 13.248916 6.423853 9.114320 5.101472 14.082032 13.226400 7.586525 6.795445 8.847887 8.183615 14.833497 14.021110 14.807112 0.000000 4.119894 10.435542 5.187555 2.164427 1.124022 2.188680 2.798823 12.511186 11.003260 2.805674 2.756622 12.986190 6.414596 9.069736 5.124311 13.711739 12.915034 7.575227 6.765403 8.818762 8.137632 14.324752 13.561638 14.255205 1.790941 0.000000 2.594529 8.418619 4.576485 2.861935 2.196844 1.105331 2.151643 10.310942 8.788227 4.263107 2.829489 10.847909 4.800819 7.118949 3.913156 11.502073 10.949558 6.150366 4.721381 7.179647 6.001556 12.198510 11.676702 12.283785 3.097242 2.518624 0.000000 2.695398 8.580487 4.681927 2.704131 2.170125 1.104988 2.173331 10.479989 8.943931 4.023925 3.330362 11.235568 4.944518 7.277777 4.034547 12.000935 11.406593 6.304727 4.859098 7.342381 6.146105 12.854517 12.299003 12.997688 2.545933 3.097197 1.784235 0.000000 2.118370 8.241521 2.724270 4.175636 2.849213 2.202535 1.106168 10.472344 8.998897 5.075196 5.097231 11.133368 4.096666 6.855314 2.729802 12.098865 11.009203 5.136341 4.741890 6.431512 6.126997 12.872611 11.851137 12.759377 2.570824 3.253093 3.092886 2.521765 0.000000 2.119754 8.219785 2.627620 4.212357 2.788209 2.202366 1.106438 10.452171 8.993218 5.170733 4.738368 10.889166 4.063795 6.832877 2.678432 11.750526 10.677900 5.077628 4.747385 6.383046 6.130048 12.359930 11.342082 12.169639 3.021237 2.595584 2.553181 3.110627 1.789704 0.000000 8.863483 2.567515 8.952970 13.382095 12.552373 11.026610 10.339779 1.106481 2.149094 14.786817 13.378698 2.178287 6.721838 3.919602 8.198678 3.351836 2.805278 6.126582 6.136131 4.775142 4.780541 4.556246 4.166848 4.885725 12.859893 12.894304 10.776210 10.816904 10.631572 10.737775 0.000000 9.179054 3.365836 9.673853 13.341398 12.671845 11.128972 10.665432 1.106767 2.144881 14.790691 13.172867 2.163330 7.289959 4.573348 8.752958 2.637011 3.453193 6.992191 6.404036 5.742559 4.998447 4.044897 4.616518 4.857313 13.096991 13.043672 10.749194 10.870103 11.080307 11.111018 1.779305 0.000000 6.888416 2.124352 7.541097 11.032958 10.329086 8.801780 8.360794 2.194917 1.108220 12.488156 10.805147 2.759194 5.137972 2.740979 6.548479 3.402087 3.534222 5.083441 4.165527 4.065797 2.821635 4.506452 4.604327 5.016784 10.834128 10.616469 8.337285 8.669968 8.905391 8.730175 3.080746 2.592221 0.000000 6.956851 2.115311 7.588261 11.133192 10.441957 8.899580 8.430990 2.189318 1.109320 12.559176 11.093776 3.515028 5.188143 2.768025 6.603488 4.407898 4.322211 5.116677 4.225065 4.085101 2.876821 5.711699 5.642969 6.236372 10.803131 10.884964 8.625588 8.583576 8.782766 8.971560 2.543599 2.406641 1.808879 0.000000 6.282819 12.600668 7.449864 2.123179 2.676383 4.046387 4.967346 14.592556 13.058168 1.104722 3.398078 15.296604 8.648515 11.250388 7.382130 16.057031 15.366922 9.860585 8.867688 11.086263 10.215731 16.830590 16.171132 16.887744 2.315736 3.161834 4.720972 4.139227 4.843457 5.247061 14.899922 15.007253 12.771088 12.712301 0.000000 7.040847 13.165620 8.552459 2.121898 3.401721 4.627200 5.884242 14.991852 13.455953 1.104720 2.668242 15.669488 9.429259 11.863324 8.291663 16.294799 15.850794 10.738409 9.424796 11.875376 10.702739 17.048387 16.622519 17.208556 3.582219 3.814215 4.955769 4.663841 6.029930 6.172391 15.409164 15.314239 13.050354 13.104125 1.787052 0.000000 6.581459 12.907145 7.747300 2.181664 2.792366 4.278098 5.257133 14.884850 13.355744 1.120595 2.792388 15.435004 8.956257 11.557583 7.686418 16.099906 15.462470 10.168524 9.171754 11.395570 10.518375 16.749813 16.135888 16.769348 2.977996 2.688030 4.608789 4.717110 5.444882 5.237592 15.290345 15.322752 12.942340 13.132396 1.800157 1.799226 0.000000 4.755140 10.196816 6.771347 2.131047 2.752355 2.734126 4.189179 11.849624 10.340817 3.400245 1.102777 12.409422 6.906145 8.983023 6.112348 12.902959 12.664537 8.288480 6.592213 9.224404 7.734212 13.600251 13.372509 13.827922 3.762386 3.134122 2.217234 2.903746 4.923229 4.539621 12.408421 12.139759 9.783572 10.099426 4.229891 3.644506 3.827367 0.000000 5.646791 11.422799 7.269631 2.176885 2.790188 3.501906 4.742490 13.196893 11.696603 2.808795 1.121068 13.636648 7.872548 10.160545 6.874575 14.133559 13.759659 9.166901 7.802765 10.222860 9.020132 14.715931 14.355420 14.825150 3.761684 2.601647 3.135285 4.051715 5.431296 4.725525 13.753153 13.568591 11.117974 11.555923 3.824985 3.143796 2.695799 1.800698 0.000000 6.324959 11.940608 8.214070 2.116549 3.416885 4.042247 5.520555 13.570814 12.061619 2.638780 1.104471 14.162629 8.577914 10.721815 7.678928 14.634696 14.440605 9.955996 8.310585 10.939159 9.464434 15.337274 15.150552 15.588448 4.205234 3.764558 3.830999 4.115602 6.059020 5.823799 14.121702 13.822420 11.512218 11.768911 3.637459 2.382458 3.071778 1.781240 1.800652 0.000000 10.338357 4.786319 10.865924 14.332173 13.700028 12.190398 11.796639 2.754279 3.708856 15.801867 13.950976 2.179555 8.527980 5.923257 9.952435 1.097698 3.436197 8.240526 7.643856 7.022412 6.301121 2.176713 3.916092 3.440902 14.266549 13.934176 11.629160 12.071779 12.377998 12.093896 3.629570 2.384203 3.491004 4.354572 16.155478 16.307255 16.228293 12.892707 14.207650 14.586378 0.000000 8.622253 2.649426 8.232380 13.383399 12.373785 10.924607 10.029481 2.759880 3.235626 14.746826 13.351436 2.174621 6.310039 3.761033 7.711775 3.431250 1.095111 5.381722 6.131299 4.033554 4.989364 3.919051 2.179436 3.444857 12.709284 12.488955 10.619743 10.981422 10.395649 10.154126 2.677269 3.806356 3.701294 4.186484 14.896398 15.491423 15.067415 12.446752 13.520584 14.219933 4.339694 0.000000 4.050115 4.556029 2.560242 8.877749 7.566924 6.395575 5.045050 6.975914 5.879130 9.991970 9.301970 7.320803 2.170642 3.441701 2.672637 8.517943 6.747175 1.094788 3.433773 2.176691 3.926826 9.129113 7.499521 8.672763 7.605291 7.608935 6.521923 6.671872 5.110751 5.027552 6.909010 7.914090 6.095031 6.123945 9.914028 10.926144 10.217512 8.720712 9.430307 10.326822 9.129082 5.922100 0.000000 2.413398 4.658210 4.018491 6.477453 5.705689 4.163520 3.820723 6.511020 4.975520 7.895994 6.518100 7.223781 2.169955 3.437966 2.761437 8.024036 7.443749 3.436990 1.093527 3.920639 2.175095 8.918571 8.397529 9.092290 6.155395 6.126226 3.896942 4.011958 4.397980 4.433595 6.915026 6.969781 4.697945 4.764445 8.100514 8.530432 8.398459 5.618796 6.941493 7.327155 8.151479 7.086674 4.329039 0.000000 5.837518 2.560667 4.980151 10.783115 9.609753 8.259028 7.118639 4.783273 4.036409 12.030476 11.031267 5.055133 3.453938 2.169034 4.678089 6.361527 4.407085 2.182491 3.920841 1.093948 3.443569 7.014311 5.300765 6.560872 9.762525 9.733482 8.204219 8.371565 7.294463 7.233867 4.590789 5.815091 4.502906 4.505691 12.028271 12.876993 12.337305 10.277576 11.220649 11.988338 7.047891 3.482242 2.535325 5.014352 0.000000 4.816312 2.784413 5.847738 8.869544 8.185213 6.642498 6.277064 4.123567 2.596674 10.313628 8.769197 4.960262 3.441684 2.195248 4.708719 5.726147 5.459119 3.925641 2.166704 3.460209 1.093461 6.778748 6.552021 7.147130 8.642630 8.586598 6.281846 6.414161 6.782516 6.803991 4.647329 4.489727 2.325731 2.389429 10.542326 10.874815 10.837677 7.777118 9.187038 9.483475 5.765812 5.267605 5.020139 2.496310 4.352885 0.000000 11.619503 6.308161 11.929193 15.615531 14.919910 13.475699 13.016463 4.731707 5.624962 17.062825 15.127832 3.453805 9.789248 7.359064 11.142235 2.178596 3.919990 9.369703 9.094342 8.197324 7.873764 1.096041 3.438732 2.179772 15.552349 14.982139 12.820348 13.534675 13.685990 13.121022 5.478909 4.725830 5.255792 6.503283 17.490017 17.614787 17.349807 14.101116 15.214771 15.809321 2.502530 5.015073 10.116634 9.654480 8.066414 7.516802 0.000000 10.131818 4.892501 9.598602 14.760561 13.722467 12.352604 11.448363 4.736321 5.329460 16.101626 14.588558 3.450431 7.939232 5.768632 9.203650 3.914407 2.175612 6.994046 7.874035 5.847630 6.876754 3.437584 1.095993 2.179577 14.147087 13.658653 11.923109 12.581939 11.931385 11.366983 4.898947 5.582136 5.404611 6.396824 16.344513 16.873694 16.280126 13.706435 14.587122 15.483985 5.012077 2.507154 7.357522 8.783258 5.246940 7.150058 4.346343 0.000000 11.535801 6.357649 11.379101 15.821434 14.937504 13.556996 12.867294 5.469783 6.251994 17.209837 15.432918 3.946307 9.546037 7.305917 10.822770 3.443609 3.445706 8.855498 9.200502 7.729781 8.120049 2.181265 2.182909 1.095845 15.505153 14.861252 12.962010 13.773418 13.493725 12.798340 5.961834 5.932151 6.020775 7.309132 17.585308 17.887263 17.380892 14.487282 15.399829 16.238074 4.346743 4.351021 9.373235 9.936369 7.354747 8.099195 2.514169 2.513963 0.000000 C20H25NO3 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 0 302.2188999999998 AuxInfo=1/0/N:10,11,24,22,23,6,16,17,18,19,20,21,8,5,7,9,12,13,14,15,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,22.1/rA:49OOO1NCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;;s2s8;s4;s4;s8;;s2;s1s3s13;s12;s12;s13;s13;s14s18;s14s19;s16;s17;s22s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5371506 0.0555320 0.0533294 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= 18915 NPrTT= 95845 LenC2= 13156 LenP2D= 40171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.59D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 262 262 262 262 262 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1055.73774366117 -1055.87429833335 -0.136554672176 -1055.95306145676 -0.078763123408 -1055.21286723988 0.740194216879 -1056.08045665128 -0.867589411403 -1056.12962888938 -0.049172238095 -1056.14724904233 -0.017620152956 -1056.14792532842 -0.000676286093 -1056.14800422821 -0.000078899782 -1056.14801821558 -0.000013987374 -1056.14812470985 -0.000106494268 -1056.14812404245 0.000000667394 -1056.14812517983 -0.000001137375 -1056.14812522505 -0.000000045217 -1056.14812530165 -0.000000076599 -1056.14812530480 -0.000000003151 -1056.14812530498 -0.000000000188 -1056.14812530506 -0.000000000073 -1056.14812531 18 1.050806585586e+03 -6.064720797536e+03 2.155487462108e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 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= 42195 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565632. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 5.09D+02 1.58D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.88D+02 2.76D+00. 147 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 4.96D-01 6.05D-02. 147 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 2.01D-04 9.44D-04. 84 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 3.31D-08 1.67D-05. 7 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 3.21D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.02D-15 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 682 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.727 21.941 219.119 -5.145 23.692 178.998 474.826 49.660 439.369 -4.841 75.962 328.651 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4275.800S 2017-05-12T17:53:59.000+02:00 -18.80231 -18.79638 -18.74852 -13.98917 -10.01890 -9.97715 -9.96601 -9.94948 -9.92172 -9.91978 -9.91796 -9.91632 -9.91564 -9.91469 -9.91402 -9.91093 -9.90922 -9.90844 -9.90657 -9.90594 -9.90527 -9.90485 -9.90107 -9.89577 -0.99592 -0.97909 -0.91817 -0.83482 -0.78772 -0.77765 -0.72992 -0.71626 -0.69103 -0.68808 -0.67252 -0.66075 -0.63497 -0.63220 -0.59563 -0.57242 -0.56053 -0.54600 -0.54257 -0.52177 -0.51728 -0.50545 -0.49146 -0.46241 -0.46081 -0.44036 -0.43494 -0.43032 -0.42288 -0.41034 -0.40950 -0.40440 -0.40120 -0.39689 -0.38818 -0.38466 -0.37819 -0.37191 -0.36838 -0.36533 -0.36202 -0.34903 -0.34546 -0.34175 -0.33729 -0.33292 -0.32513 -0.32291 -0.31606 -0.31392 -0.30768 -0.30222 -0.29707 -0.29352 -0.29293 -0.28480 -0.27851 -0.24868 -0.23583 -0.22511 -0.21988 -0.21935 -0.20437 -0.16007 -0.07520 -0.04494 -0.03772 -0.03708 0.01353 0.04596 0.05434 0.07246 0.08020 0.08612 0.08890 0.09481 0.09849 0.10423 0.10930 0.10973 0.11421 0.12274 0.12685 0.13600 0.13856 0.13992 0.14250 0.14678 0.15025 0.15286 0.15594 0.15653 0.16105 0.16535 0.16788 0.17138 0.17782 0.17852 0.17994 0.18828 0.19268 0.19793 0.20110 0.20755 0.21073 0.21593 0.22249 0.22806 0.23021 0.23736 0.24259 0.24963 0.25299 0.25662 0.26236 0.26640 0.26968 0.27464 0.28048 0.28355 0.28782 0.29423 0.29645 0.30317 0.30568 0.31870 0.32264 0.32312 0.33012 0.33530 0.34248 0.34441 0.35043 0.35096 0.35907 0.36122 0.36302 0.36623 0.36884 0.37048 0.37265 0.38360 0.38824 0.38918 0.39235 0.39627 0.39849 0.40307 0.40743 0.41033 0.41907 0.42164 0.42646 0.43577 0.43964 0.44393 0.45126 0.46812 0.47596 0.48085 0.48362 0.49332 0.49767 0.50639 0.51089 0.51448 0.53489 0.53785 0.55519 0.58550 0.60177 0.61296 0.61893 0.62803 0.63606 0.64096 0.65278 0.65367 0.66492 0.68746 0.70162 0.71615 0.73211 0.74235 0.75295 0.78291 0.79947 0.81238 0.83971 0.84539 0.85547 0.86084 0.87274 0.88749 0.89272 0.90192 0.91307 0.91975 0.92271 0.93496 0.94544 0.95037 0.96146 0.97762 0.98162 0.99457 1.01100 1.01757 1.02442 1.03539 1.04084 1.04567 1.05324 1.06441 1.09374 1.09711 1.10534 1.11853 1.12440 1.12959 1.14204 1.14419 1.15619 1.16082 1.18865 1.20064 1.20914 1.25188 1.25483 1.26618 1.27681 1.29322 1.32293 1.34412 1.37302 1.40919 1.47760 1.49419 1.51810 1.68399 1.77700 1.79546 22.27490 22.31695 22.48159 22.48998 22.50061 22.54641 22.55471 22.55841 22.56753 22.57277 22.59482 22.60538 22.63889 22.65880 22.66658 22.66785 22.67693 22.71799 22.77333 22.78245 31.53052 41.52629 41.55646 41.56673 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 49 O O O N C 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 H -0.290938 -0.269171 -0.261983 -0.080308 -0.332683 -0.410576 -0.257077 -0.582142 -0.279407 -0.614457 -0.625662 0.467610 0.216830 0.381775 0.178038 -0.431391 -0.363525 -0.327496 -0.342730 -0.378167 -0.337556 -0.221221 -0.228808 -0.242335 0.208103 0.173738 0.219110 0.230227 0.224743 0.222546 0.234455 0.205696 0.224389 0.217703 0.225918 0.222476 0.186921 0.235242 0.185343 0.220601 0.227520 0.250497 0.270863 0.268293 0.251548 0.249648 0.224533 0.225244 0.228024 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 C C C C C C C C C C C C C C C C C C C C -0.290938 -0.269171 -0.261983 -0.080308 0.049157 0.038761 0.190213 -0.141992 0.162685 0.020858 0.015525 0.467610 0.216830 0.381775 0.178038 -0.203872 -0.113028 -0.056633 -0.074436 -0.126619 -0.087908 0.003312 -0.003564 -0.014312 0.00000 -2.10515262e-01 -1.31111715e+00 -3.12834739e-01 3.29727229e+02 2.19407510e+01 2.19118894e+02 -5.14475094e+00 2.36924095e+01 1.78997720e+02 -9.4179 -3.7217 -0.0014 -0.0011 0.0012 0.5387 9.6148 10.6538 17.6968 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0982 9.8463 17.3928 26.5398 28.3889 37.7707 62.7869 66.7190 87.8440 96.9415 102.1376 129.9449 148.0807 162.6202 178.8514 181.9085 220.4678 229.6117 237.8869 254.7105 305.5155 316.1101 322.2162 344.5245 357.4089 393.9128 404.5838 416.7845 434.3248 446.5393 479.6258 497.4249 505.6092 514.2149 566.7012 617.6849 623.1090 637.6627 676.6236 704.6051 752.8949 754.4761 755.9244 769.6605 773.6557 802.6500 813.6991 823.2740 852.3292 854.5355 867.6307 883.9645 917.4146 923.1961 967.3299 970.9745 976.1087 989.6799 989.8610 993.9611 997.0867 1000.7321 1023.4148 1029.6288 1032.3426 1055.3874 1066.0345 1073.4535 1083.9237 1088.4631 1093.5313 1100.7512 1116.8413 1142.7625 1171.6951 1172.0634 1176.2702 1182.7919 1189.1709 1216.3601 1220.2209 1227.6870 1240.4366 1248.1655 1259.3094 1268.6566 1290.2018 1299.1151 1303.0342 1328.4458 1339.5824 1366.0080 1370.3097 1382.5155 1383.5519 1384.5475 1419.0218 1428.1479 1441.0276 1442.9488 1454.9464 1462.3242 1462.8437 1469.8248 1473.2161 1476.1854 1478.9867 1484.9619 1485.4249 1491.0471 1497.0718 1571.3766 1593.5906 1614.8067 1615.4113 1620.1439 2817.8881 2841.7834 2858.7901 2961.0348 2995.8364 2996.2079 3000.9862 3011.8797 3019.1954 3029.9641 3031.7412 3051.2821 3054.5632 3077.7260 3082.6784 3089.6264 3111.7246 3125.4882 3138.2738 3151.9411 3152.2097 3155.7084 3164.8982 3172.2987 3178.6501 4.2903 4.0969 2.7573 4.8320 4.6624 4.5894 4.3782 4.5551 2.3843 4.0506 3.2035 3.4905 4.1899 3.5441 4.1278 3.5641 2.6914 1.7277 1.4716 1.6923 5.8296 2.8464 2.9988 2.6388 3.1831 2.8863 2.8097 2.9765 2.6511 4.4773 3.0652 4.1421 2.9440 4.9303 3.2313 6.4138 5.7788 5.6833 4.1267 1.7361 3.3173 4.4341 3.6570 1.1342 2.1083 5.2951 5.4649 1.3275 1.3966 1.4322 1.2276 3.3084 1.3786 7.2015 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16.9969 3.6299 1.6551 15.5346 13.9173 36.3548 30.9441 21.4508 11.6891 26.5511 357.1599 22.2722 58.8872 35.0498 9.1341 8.9866 0.8171 8.1345 6.5575 97.1709 179.1080 8.1349 7.3964 2.1861 18.1123 7.6444 140.2646 14.5114 536.0111 13.8470 4.3127 28.1582 0.2138 13.8417 2.1300 2.8025 16.3468 3.9347 3.3836 2.8449 9.8106 2.0692 28.5998 6.1482 3.9567 17.0451 12.0578 13.4303 42.5508 5.5614 5.7462 12.0062 16.8524 26.5170 26.6340 59.9303 65.6963 0.8602 27.5329 115.6392 309.3733 74.2128 73.0043 229.4345 31.4028 24.4788 13.3988 15.4501 35.9178 46.2685 49.0902 44.2872 2.5827 19.4101 23.3659 65.4895 48.1781 10.3315 0.6041 25.1848 36.5744 3.2026 10.1072 14.0032 8.2759 4.9631 8 8 8 7 6 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 1 -0.01 0.04 -0.07 -0.01 0.05 -0.05 -0.01 0.03 -0.02 -0.05 -0.04 0.07 -0.05 -0.04 0.07 -0.03 0.01 -0.02 -0.02 0.02 -0.03 -0.02 0.04 0.00 -0.01 0.06 -0.06 -0.05 -0.09 0.21 -0.14 -0.07 -0.04 0.04 -0.01 0.03 -0.01 0.05 -0.06 -0.01 0.05 -0.06 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