Gaussian 09 GINC-KIMIK2121 CBGUSER 000131548 EM64L-G09RevD.01 16-Jul-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 270.17549999999983 1 1 AuxInfo=1/0/N:9,10,11,21,19,20,17,18,15,13,6,16,12,7,8,14,5,2,1,3,4/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,16.3,17.4,18.1,21.1/rA:45OO1OO1N4CCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s7;s5;s5;s5;s2s8;s12;s3s4s8;s13;s15;s16;s16;s17;s18;s19s20;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s1;s15;s15;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3021.inp" -scrdir="/scratch/" chk=000131548.chk nprocshared=8 mem=21GB #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 000131548 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 21 7 37 12 14 40 14 6 9 10 11 7 22 23 8 24 12 14 25 26 27 28 29 30 31 32 33 34 13 15 35 36 16 38 39 17 18 19 41 20 42 21 43 21 44 45 1.4285 0.9721 1.2319 1.3587 0.9809 1.2239 1.4864 1.5342 1.5341 1.5341 1.5282 1.0957 1.0966 1.5426 1.093 1.5316 1.5215 1.0985 1.0939 1.0941 1.0941 1.0949 1.0939 1.0924 1.0927 1.0939 1.0966 1.5185 1.5274 1.0957 1.0964 1.5092 1.0983 1.0983 1.3862 1.386 1.3949 1.0863 1.3949 1.0862 1.3948 1.086 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 14 6 6 6 9 9 10 5 5 5 7 7 22 1 1 1 6 6 8 7 7 7 12 12 14 5 5 5 26 26 27 5 5 5 29 29 30 5 5 5 32 32 33 2 2 8 12 12 12 15 15 35 3 3 4 13 13 13 16 16 38 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 40 9 10 11 10 11 11 7 22 23 22 23 23 6 8 24 8 24 24 12 14 25 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 8 13 13 15 35 36 35 36 36 4 8 8 16 38 39 38 39 39 17 18 18 19 41 41 20 42 42 21 43 43 21 44 44 20 45 45 108.4086 111.8571 110.7233 110.7179 110.7307 108.1931 108.1822 108.1946 109.6713 106.4555 108.4948 112.3014 111.0359 108.7124 109.7594 108.8046 107.3594 111.8624 111.2875 107.6215 111.4842 110.3779 108.7285 112.4165 106.2515 107.348 108.0859 108.0689 108.9551 110.6012 110.6474 110.3994 107.9557 108.3918 110.3558 110.0569 108.6259 111.3951 111.1996 109.7148 107.2453 114.8759 105.5868 107.8121 122.0582 120.5459 117.3941 112.4057 107.9441 108.4468 110.8275 109.1922 107.8943 122.7192 112.2628 125.018 113.2468 110.1113 109.7971 108.9249 109.5186 104.9041 119.3734 119.3755 121.2511 119.3818 121.1589 119.4592 119.3752 121.1519 119.4728 119.9923 120.0102 119.9975 119.9993 120.0036 119.9971 120.0003 119.9959 120.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 40 40 9 9 9 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 5 5 5 22 22 22 23 23 23 1 1 1 6 6 6 24 24 24 7 7 14 14 25 25 7 7 12 12 25 25 2 2 2 8 8 8 12 12 12 35 35 35 36 36 36 13 13 38 38 39 39 15 15 18 18 15 15 17 17 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 44 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 14 14 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 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 8 24 4 8 7 22 23 7 22 23 7 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 8 24 1 8 24 1 8 24 12 14 25 12 14 25 12 14 25 2 13 2 13 2 13 3 4 3 4 3 4 15 35 36 15 35 36 16 38 39 16 38 39 16 38 39 17 18 17 18 17 18 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 45 -68.6471 54.0575 170.2575 -0.1234 179.9721 -178.8617 59.4161 -57.4263 -58.8622 179.4155 62.5732 61.144 -60.5783 -177.4206 -61.0253 58.7036 178.6848 177.476 -62.7952 57.186 60.4824 -179.7887 -59.8075 -170.1848 -50.9974 71.2383 -48.6827 70.5048 -167.2595 68.3029 -172.5096 -50.2739 -88.4409 39.7491 156.5875 150.056 -81.754 35.0844 33.0634 161.2534 -81.9082 -56.6301 -177.5062 62.0691 61.5195 -59.3566 -179.7813 -176.5254 62.5985 -57.8262 56.6245 -69.0636 173.4329 178.0532 52.3651 -65.1384 -59.407 174.9048 57.4014 -121.244 59.2355 3.3083 -176.2122 120.4518 -59.0687 -118.4064 61.6917 116.4337 -63.4682 -0.0548 -179.9567 -27.8179 94.7138 -148.6395 151.7102 -85.758 30.8887 179.4269 57.2047 -57.8141 58.5374 -63.6847 -178.7036 -60.1811 177.5968 62.5779 -90.0137 89.9981 32.8673 -147.121 147.0732 -32.9151 -179.9817 0.1535 0.0063 -179.8585 179.9828 -0.1405 -0.0052 179.8715 -0.0039 -179.9584 179.8632 -0.0912 0.0017 179.9655 -179.8771 0.0867 0.0006 -179.9795 179.955 -0.0251 0.0006 179.9807 -179.9632 0.0169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 12875 LenP2D= 40049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.03D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00203 0.00246 0.00370 0.00395 0.00404 0.00450 0.00541 0.00574 0.00589 0.00749 0.01601 0.01987 0.02156 0.02157 0.02157 0.02159 0.02180 0.02212 0.02215 0.02234 0.02256 0.02555 0.03870 0.03971 0.04032 0.04311 0.04533 0.04734 0.04820 0.04927 0.05072 0.05243 0.05393 0.05464 0.05552 0.05598 0.05753 0.05788 0.05831 0.05884 0.05958 0.06101 0.06660 0.07492 0.08819 0.08994 0.09547 0.12477 0.12632 0.13119 0.14747 0.14980 0.15437 0.15784 0.15860 0.15986 0.15998 0.15998 0.15998 0.15999 0.16001 0.16002 0.16013 0.16028 0.16061 0.16219 0.16366 0.16529 0.17548 0.19633 0.21184 0.21664 0.21827 0.21998 0.22001 0.22011 0.23378 0.24685 0.24949 0.25155 0.25606 0.26876 0.27637 0.27940 0.29008 0.29309 0.29394 0.29616 0.29873 0.30608 0.31625 0.31738 0.33843 0.33864 0.33901 0.34023 0.34063 0.34122 0.34181 0.34199 0.34276 0.34338 0.34350 0.34355 0.34373 0.34461 0.34525 0.34618 0.34858 0.35243 0.35251 0.35272 0.35274 0.35353 0.38829 0.42348 0.42421 0.42943 0.44125 0.46435 0.46693 0.47732 0.49739 0.51291 0.53683 0.54434 0.90388 0.92641 RFO step: Lambda=-3.87743703D-08. 1 2 3 0.00137810 0.00000119 0.00000000 0.00000071 0.00000002 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 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 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 2.76027 1.89911 2.36066 2.58845 1.88398 2.38358 2.93699 2.89074 2.88811 2.90063 2.93077 2.08495 2.08837 2.94514 2.08374 2.99127 2.87705 2.09121 2.08017 2.08018 2.07997 2.08049 2.08070 2.07721 2.07471 2.08058 2.08100 2.87229 2.93425 2.10050 2.09529 2.87717 2.08665 2.08854 2.68164 2.68046 2.67028 2.07452 2.67145 2.07428 2.67314 2.07037 2.67214 2.07033 2.06987 1.87241 1.95110 1.87932 1.94780 1.93275 1.90707 1.89609 1.89998 2.00611 1.84506 1.85455 1.94198 1.90793 1.90388 1.95835 1.94857 1.83888 1.93060 1.90343 1.87963 1.92437 1.93749 1.92799 1.89186 1.86289 1.91746 1.90303 1.90814 1.90238 1.91928 1.91412 1.91670 1.89040 1.90946 1.90060 1.91285 1.91568 1.93425 1.88406 1.90034 1.89100 1.92915 1.93862 1.91953 2.08890 2.16475 2.02954 1.98415 1.87525 1.92335 1.89447 1.92826 1.85266 2.16132 1.96320 2.15841 1.93250 1.89345 1.90098 1.93885 1.93334 1.86276 2.10345 2.10833 2.07102 2.10758 2.08728 2.08804 2.10777 2.08744 2.08774 2.09610 2.09319 2.09380 2.09589 2.09317 2.09406 2.08801 2.09755 2.09753 -1.43587 0.74281 2.77827 0.11849 -2.99961 -2.81144 1.32288 -0.69891 -0.71859 -2.86745 1.39395 1.40105 -0.74782 -2.76960 -0.95189 1.14693 -3.04098 -3.07036 -0.97154 1.12374 1.14217 -3.04220 -0.94692 -3.02171 -0.93748 1.17894 -0.94528 1.13895 -3.02781 1.12295 -3.07601 -0.95958 -1.05901 1.03588 3.12325 -3.11951 -1.02462 1.06275 1.08856 -3.09973 -1.01236 -0.87949 -3.06805 1.15105 1.21668 -0.97187 -3.03596 -2.96259 1.13204 -0.93206 1.03996 -1.05685 3.09480 -3.04916 1.13722 -0.99432 -0.97062 -3.06743 1.08422 -2.13990 1.00154 -0.01581 3.12563 2.04870 -1.09304 -2.68360 0.48144 1.48357 -1.63458 -0.54595 2.61909 -0.32886 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0.00046 0.00044 0.00039 0.00047 0.00044 0.00006 0.00005 0.00006 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00050 0.00051 0.00053 0.00053 0.00050 0.00051 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00009 -0.00003 0.00001 -0.00009 -0.00002 0.00008 -0.00007 0.00006 -0.00002 0.00000 0.00004 0.00001 0.00002 0.00000 0.00001 0.00015 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00011 0.00001 -0.00004 -0.00003 0.00002 0.00002 -0.00001 0.00005 0.00011 0.00002 0.00005 0.00002 -0.00015 -0.00006 0.00008 0.00000 0.00000 -0.00012 -0.00006 0.00010 0.00007 0.00000 0.00007 0.00000 -0.00010 -0.00005 0.00000 -0.00002 0.00000 0.00001 0.00003 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-0.00012 -0.00005 -0.00014 -0.00003 -0.00004 0.00026 0.00036 0.00036 0.00025 0.00025 0.00027 0.00010 0.00009 0.00012 0.00014 0.00014 0.00016 0.00130 0.00132 0.00131 0.00133 0.00129 0.00131 0.00007 0.00004 0.00004 0.00002 -0.00005 -0.00008 -0.00003 -0.00006 -0.00003 -0.00005 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00005 0.00000 0.00002 -0.00005 -0.00001 0.00002 -0.00009 -0.00002 0.00007 -0.00005 0.00007 -0.00002 0.00000 0.00004 0.00001 0.00001 0.00001 0.00001 0.00014 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00007 0.00002 0.00002 -0.00002 0.00004 0.00009 -0.00001 0.00004 0.00004 -0.00011 -0.00005 0.00008 0.00001 0.00001 -0.00008 -0.00009 0.00007 0.00015 0.00004 0.00006 -0.00004 -0.00014 -0.00008 0.00001 -0.00003 0.00001 0.00001 0.00003 -0.00003 0.00006 -0.00002 0.00003 -0.00005 0.00003 -0.00004 0.00004 -0.00006 -0.00001 0.00002 0.00000 0.00001 -0.00006 0.00004 0.00002 0.00000 0.00015 -0.00010 0.00007 -0.00005 -0.00005 0.00003 0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00002 -0.00004 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00013 0.00022 -0.00004 0.00006 -0.00055 -0.00066 -0.00061 -0.00057 -0.00067 -0.00062 -0.00054 -0.00064 -0.00060 0.00008 0.00009 0.00004 0.00015 0.00015 0.00011 0.00010 0.00010 0.00006 -0.00051 -0.00056 -0.00060 -0.00054 -0.00058 -0.00063 -0.00053 -0.00057 -0.00062 0.00045 0.00046 0.00043 0.00045 0.00046 0.00043 0.00041 0.00042 0.00039 0.00003 0.00001 0.00003 0.00012 0.00010 0.00011 0.00001 -0.00001 0.00000 -0.00013 -0.00021 -0.00018 -0.00007 -0.00015 -0.00012 -0.00019 -0.00026 -0.00023 -0.00020 -0.00058 -0.00008 -0.00047 -0.00027 -0.00065 -0.00007 0.00003 -0.00025 -0.00015 -0.00002 0.00008 0.00025 0.00043 0.00040 0.00065 0.00083 0.00080 0.00032 0.00030 0.00033 0.00009 0.00007 0.00010 0.00014 0.00013 0.00016 0.00180 0.00183 0.00184 0.00186 0.00180 0.00182 0.00007 0.00003 0.00004 0.00001 -0.00005 -0.00011 -0.00002 -0.00009 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00006 0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 0.00002 2.76022 1.89910 2.36068 2.58836 1.88396 2.38365 2.93694 2.89081 2.88809 2.90064 2.93081 2.08495 2.08838 2.94515 2.08375 2.99141 2.87705 2.09122 2.08016 2.08018 2.07995 2.08050 2.08069 2.07724 2.07468 2.08057 2.08103 2.87226 2.93421 2.10047 2.09531 2.87721 2.08666 2.08854 2.68166 2.68044 2.67027 2.07453 2.67147 2.07427 2.67315 2.07037 2.67212 2.07033 2.06987 1.87238 1.95113 1.87932 1.94773 1.93277 1.90709 1.89607 1.90003 2.00620 1.84505 1.85459 1.94202 1.90782 1.90383 1.95843 1.94858 1.83889 1.93052 1.90333 1.87970 1.92452 1.93753 1.92805 1.89182 1.86275 1.91738 1.90304 1.90812 1.90239 1.91929 1.91414 1.91667 1.89046 1.90943 1.90063 1.91280 1.91571 1.93421 1.88410 1.90028 1.89099 1.92917 1.93862 1.91954 2.08884 2.16479 2.02956 1.98415 1.87539 1.92325 1.89453 1.92821 1.85260 2.16135 1.96320 2.15838 1.93248 1.89348 1.90098 1.93886 1.93336 1.86272 2.10342 2.10836 2.07102 2.10759 2.08729 2.08802 2.10776 2.08744 2.08775 2.09609 2.09321 2.09378 2.09589 2.09316 2.09405 2.08801 2.09754 2.09753 -1.43571 0.74293 2.77849 0.11845 -2.99955 -2.81200 1.32222 -0.69952 -0.71915 -2.86812 1.39333 1.40051 -0.74846 -2.77020 -0.95181 1.14701 -3.04094 -3.07021 -0.97139 1.12385 1.14227 -3.04210 -0.94686 -3.02222 -0.93804 1.17834 -0.94582 1.13836 -3.02844 1.12243 -3.07658 -0.96020 -1.05856 1.03634 3.12368 -3.11906 -1.02416 1.06318 1.08897 -3.09931 -1.01197 -0.87946 -3.06803 1.15108 1.21680 -0.97177 -3.03585 -2.96259 1.13202 -0.93205 1.03983 -1.05706 3.09462 -3.04924 1.13706 -0.99444 -0.97080 -3.06769 1.08399 -2.14010 1.00096 -0.01589 3.12517 2.04843 -1.09370 -2.68367 0.48148 1.48331 -1.63473 -0.54597 2.61918 -0.32861 1.76812 -2.50394 2.81354 -1.37291 0.63821 3.08927 0.95736 -1.06390 1.00339 -1.12853 3.13340 -1.02125 3.13002 1.10876 -1.50549 1.60594 0.59966 -2.57210 2.66676 -0.50500 3.11076 -0.05668 -0.00131 3.11444 -3.11109 0.05410 0.00089 -3.11711 -0.00150 3.12491 -3.11723 0.00917 0.00234 -3.12589 3.12033 -0.00790 0.00472 3.13101 -3.12168 0.00460 -0.00513 -3.13142 3.12309 -0.00320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000009 0.005959 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.684169e-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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 21 7 37 12 14 40 14 6 9 10 11 7 22 23 8 24 12 14 25 26 27 28 29 30 31 32 33 34 13 15 35 36 16 38 39 17 18 19 41 20 42 21 43 21 44 45 1.4607 1.005 1.2492 1.3697 0.997 1.2613 1.5542 1.5297 1.5283 1.5349 1.5509 1.1033 1.1051 1.5585 1.1027 1.5829 1.5225 1.1066 1.1008 1.1008 1.1007 1.1009 1.1011 1.0992 1.0979 1.101 1.1012 1.5199 1.5527 1.1115 1.1088 1.5225 1.1042 1.1052 1.4191 1.4184 1.413 1.0978 1.4137 1.0977 1.4146 1.0956 1.414 1.0956 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 14 6 6 6 9 9 10 5 5 5 7 7 22 1 1 1 6 6 8 7 7 7 12 12 14 5 5 5 26 26 27 5 5 5 29 29 30 5 5 5 32 32 33 2 2 8 12 12 12 15 15 35 3 3 4 13 13 13 16 16 38 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 40 9 10 11 10 11 11 7 22 23 22 23 23 6 8 24 8 24 24 12 14 25 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 8 13 13 15 35 36 35 36 36 4 8 8 16 38 39 38 39 39 17 18 18 19 41 41 20 42 42 21 43 43 21 44 44 20 45 45 107.2813 111.7897 107.677 111.6005 110.7385 109.267 108.638 108.8611 114.9417 105.714 106.2581 111.2675 109.3162 109.0846 112.2053 111.645 105.3601 110.6149 109.0584 107.6949 110.2582 111.0099 110.4657 108.3955 106.7355 109.8624 109.0358 109.3286 108.9984 109.9668 109.6709 109.819 108.3122 109.4038 108.8965 109.5984 109.7602 110.8246 107.9486 108.8816 108.3463 110.5323 111.0748 109.9811 119.6849 124.031 116.2841 113.6831 107.4438 110.2 108.5451 110.4811 106.1495 123.8348 112.4829 123.6678 110.7239 108.4868 108.918 111.0881 110.7721 106.7282 120.5188 120.7983 118.6608 120.7556 119.5922 119.6358 120.7661 119.6013 119.6188 120.0975 119.931 119.9658 120.0854 119.9296 119.9805 119.6339 120.1807 120.1796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 40 40 9 9 9 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 5 5 5 22 22 22 23 23 23 1 1 1 6 6 6 24 24 24 7 7 14 14 25 25 7 7 12 12 25 25 2 2 2 8 8 8 12 12 12 35 35 35 36 36 36 13 13 38 38 39 39 15 15 18 18 15 15 17 17 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 14 14 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 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 8 24 4 8 7 22 23 7 22 23 7 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 8 24 1 8 24 1 8 24 12 14 25 12 14 25 12 14 25 2 13 2 13 2 13 3 4 3 4 3 4 15 35 36 15 35 36 16 38 39 16 38 39 16 38 39 17 18 17 18 17 18 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 -82.2693 42.5596 159.1834 6.7892 -171.8649 -161.0838 75.7952 -40.0446 -41.1721 -164.293 79.8672 80.2741 -42.8469 -158.6866 -54.5396 65.714 -174.2354 -175.9188 -55.6653 64.3853 65.4413 -174.3052 -54.2546 -173.1311 -53.7138 67.5485 -54.1604 65.2569 -173.4807 64.3405 -176.2423 -54.9799 -60.6769 59.3518 178.9491 -178.7349 -58.7061 60.8912 62.3697 -177.6015 -58.0042 -50.391 -175.7861 65.9502 69.7109 -55.6842 -173.9479 -169.744 64.8609 -53.4029 59.5853 -60.553 177.319 -174.704 65.1576 -56.9704 -55.6122 -175.7506 62.1215 -122.6074 57.3841 -0.9058 179.0857 117.3817 -62.6268 -153.7587 27.5846 85.0021 -93.6545 -31.2804 150.063 -18.8423 101.2811 -143.4878 161.1666 -78.71 36.5211 176.984 54.8351 -60.9763 57.4849 -64.664 179.5247 -58.5218 179.3294 63.518 -86.3616 91.9086 34.2528 -147.477 152.6909 -29.0389 178.2292 -3.2495 -0.0775 178.4438 -178.2495 3.1064 0.0523 -178.5918 -0.0841 179.0466 -178.6047 0.5259 0.1345 -179.1002 178.7784 -0.4564 0.2707 179.3942 -178.8596 0.2639 -0.2957 -179.4191 178.9387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17549999999983 AuxInfo=1/0/N:9,10,11,21,19,20,17,18,15,13,6,16,12,7,8,14,5,2,1,3,4/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,16.3,17.4,18.1,21.1/rA:45OO1OO1N4CCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s7;s5;s5;s5;s2s8;s12;s3s4s8;s13;s15;s16;s16;s17;s18;s19s20;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s1;s15;s15;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.490865 0.000000 4.219672 3.729072 0.000000 2.950328 2.994007 2.267485 0.000000 2.829153 5.901902 4.934704 4.580482 0.000000 2.419122 4.791988 3.482979 3.448794 1.486380 0.000000 1.428484 3.502896 3.467666 3.056779 2.464580 1.528240 0.000000 2.416799 2.422055 2.393194 2.439223 3.845565 2.543818 1.542632 0.000000 4.261818 7.214101 5.567960 5.485934 1.534222 2.485367 3.837916 5.028942 0.000000 3.395321 6.315520 5.873967 5.663456 1.534132 2.485211 2.909290 4.349119 2.485386 0.000000 2.482299 5.920905 5.515401 4.495668 1.534094 2.485373 2.933894 4.330805 2.485185 2.485306 0.000000 2.883309 1.231945 3.469384 3.102462 5.004197 3.902063 2.540871 1.531568 6.343612 5.261973 5.237817 0.000000 3.533722 2.392714 4.751901 4.563788 5.423594 4.551204 3.116357 2.606097 6.837490 5.240573 5.748863 1.518513 0.000000 2.983286 2.790186 1.358698 1.223854 4.289923 2.924553 2.515795 1.521493 5.209684 5.213945 4.599968 2.537297 3.934338 0.000000 4.914037 2.811590 5.710258 5.574174 6.949943 6.044064 4.614877 3.885227 8.360937 6.727865 7.219225 2.531190 1.527394 5.009474 0.000000 5.895080 4.291817 7.040664 6.973304 7.697508 6.968010 5.570634 5.096388 9.113139 7.187287 8.015931 3.884242 2.535829 6.366542 1.509239 0.000000 6.243668 4.985163 8.045840 7.655094 8.167614 7.632385 6.184171 5.944854 9.641452 7.566222 8.287051 4.681074 3.350353 7.208881 2.500329 1.386185 0.000000 6.780199 5.230300 7.455688 7.769601 8.219311 7.455380 6.203851 5.683530 9.533225 7.597665 8.756063 4.688145 3.350127 6.993103 2.500219 1.386024 2.415794 0.000000 7.398267 6.365360 9.293245 8.987503 9.098509 8.678527 7.293293 7.165566 10.538479 8.313198 9.265282 5.990336 4.578316 8.496243 3.782180 2.400919 1.394856 2.789761 0.000000 7.856341 6.559102 8.787207 9.085219 9.144913 8.523227 7.309951 6.950240 10.439515 8.341784 9.687048 5.995826 4.578095 8.313904 3.782046 2.400717 2.789554 1.394875 2.415992 0.000000 8.130411 7.042913 9.623082 9.630440 9.552086 9.083641 7.796638 7.604426 10.912018 8.676277 9.921046 6.550009 5.082102 8.986788 4.281442 2.772203 2.415838 2.416026 1.394822 1.394921 0.000000 2.724967 4.899712 3.064495 2.884642 2.081494 1.095717 2.192488 2.817922 2.665128 3.413512 2.675107 4.230183 5.166004 2.588637 6.595249 7.668008 8.352157 8.217160 9.479031 9.360261 9.938798 0.000000 3.374125 5.234454 3.471608 4.086503 2.108522 1.096569 2.177398 2.824894 2.680385 2.723179 3.431110 4.247047 4.766423 3.296200 6.212817 7.060860 7.859307 7.347304 8.838835 8.386771 9.077949 1.781574 0.000000 2.041280 3.873469 4.290054 4.075471 2.746510 2.177824 1.092972 2.143625 4.163849 2.566630 3.354941 2.744365 2.738082 3.443101 4.258921 4.960977 5.531722 5.509220 6.521769 6.502646 6.955243 3.099870 2.520077 0.000000 3.354934 3.087515 2.372994 3.273383 4.177924 2.815418 2.162068 1.098474 5.205012 4.517588 4.978648 2.119904 2.812107 2.125624 3.987948 5.078054 6.102187 5.397931 7.233350 6.649900 7.470821 3.210586 2.653728 2.440427 0.000000 4.421974 7.248846 5.291640 5.121906 2.143030 2.715217 4.128288 5.145020 1.093932 3.430657 2.691942 6.516730 7.228902 5.000910 8.731391 9.624498 10.186746 10.107490 11.174748 11.102513 11.602701 2.429847 3.029000 4.694722 5.403354 0.000000 4.836563 7.470188 5.533241 5.880755 2.142924 2.696293 4.103508 5.136431 1.094089 2.711904 3.430929 6.515423 6.932713 5.395390 8.431100 9.130580 9.769035 9.395098 10.617988 10.274931 10.854091 3.003486 2.425305 4.312443 5.077896 1.798881 0.000000 4.854275 8.031459 6.630604 6.383031 2.154363 3.422655 4.614517 5.934733 1.094063 2.677788 2.699433 7.153880 7.533460 6.189493 9.059720 9.711752 10.124818 10.151406 10.944336 10.968905 11.343749 3.660338 3.671328 4.809751 6.156385 1.799362 1.796792 0.000000 4.219123 7.323785 6.868351 6.562449 2.141957 3.408718 3.940239 5.415590 2.594290 1.094887 2.759012 6.301221 6.234904 6.207860 7.698575 8.067933 8.335522 8.476290 8.989817 9.120460 9.363091 4.202597 3.650657 3.614426 5.608299 3.604326 2.911003 2.318045 0.000000 4.010228 6.487061 5.760082 5.966999 2.146912 2.641667 3.150528 4.362289 2.784533 1.093924 3.429715 5.344489 5.232379 5.310094 6.681579 7.078686 7.603441 7.295543 8.295541 8.014208 8.486648 3.646576 2.420282 2.680651 4.257780 3.767119 2.560380 3.130911 1.793593 0.000000 2.925064 5.759221 5.981731 5.547520 2.170887 2.831813 2.652712 4.100356 3.436909 1.092381 2.644251 4.721969 4.524882 5.144618 5.966256 6.352311 6.611951 6.867905 7.352920 7.583880 7.807936 3.794700 3.236645 2.073164 4.391373 4.267445 3.753054 3.621699 1.776533 1.806051 0.000000 2.157104 5.624822 5.912364 4.730495 2.181722 2.987020 2.894148 4.332123 3.396247 2.544219 1.092732 4.946561 5.260620 4.842604 6.673466 7.364940 7.492281 8.184953 8.429556 9.050792 9.162348 3.383013 3.934538 3.084949 5.053495 3.751830 4.241057 3.509331 2.832944 3.571492 2.247142 0.000000 2.436331 5.626767 5.022106 3.771027 2.163831 2.587059 3.047493 4.181100 2.903038 3.420719 1.093867 5.124188 5.901833 4.096782 7.324534 8.288782 8.615135 9.091142 9.699816 10.124962 10.403532 2.332899 3.619636 3.764471 4.936677 2.688882 3.852097 3.306146 3.800649 4.244031 3.567425 1.842886 0.000000 3.548762 7.005687 6.474216 5.474288 2.133889 3.375101 3.995547 5.409273 2.487779 2.873768 1.096610 6.328443 6.781598 5.628462 8.250542 8.975986 9.178128 9.698244 10.086658 10.562135 10.742480 3.503620 4.192623 4.322588 6.007940 2.697085 3.534776 2.262005 2.718033 3.850875 3.195854 1.743726 1.770021 0.000000 3.144290 2.924962 5.378559 4.834252 5.122353 4.523995 3.040559 3.046906 6.614110 4.806686 5.260499 2.128780 1.095716 4.382438 2.173392 2.793350 3.166754 3.774535 4.338592 4.800204 5.032893 5.210110 4.899055 2.516694 3.459860 7.071150 6.827960 7.181483 5.706153 4.970766 3.936380 4.606415 5.524850 6.234594 0.000000 3.892698 3.209307 4.714798 4.967170 5.213002 4.328038 3.094449 2.666264 6.527979 4.879278 5.817121 2.135772 1.096374 4.120673 2.153131 2.781165 3.774934 3.147671 4.802511 4.326768 5.029826 5.070187 4.304271 2.515213 2.467989 7.013263 6.462505 7.240578 5.892520 4.658026 4.282054 5.428340 6.079579 6.814984 1.772250 0.000000 0.972117 3.402406 3.838602 2.190031 3.217685 2.650540 1.965357 2.527263 4.464914 4.103387 2.723369 3.073079 4.056153 2.558185 5.336735 6.472105 6.865212 7.390616 8.091513 8.541825 8.853717 2.549911 3.649614 2.843549 3.556555 4.383652 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7.426509 7.026116 5.282797 2.152402 3.486738 4.258907 5.651664 2.708967 2.688101 1.101220 6.713719 7.142128 5.833986 8.607940 9.219206 9.260772 10.011373 10.073081 10.769172 10.798154 3.618554 4.253168 4.623191 6.184220 3.127358 3.685824 2.413219 2.471729 3.714829 2.958586 1.813157 1.803742 0.000000 3.128726 3.023214 5.178738 4.849106 5.143994 4.386412 2.927441 3.012129 6.434213 4.654015 5.799375 2.135104 1.111538 4.305738 2.178157 2.739211 3.073113 3.776538 4.247948 4.783165 4.979387 5.118948 4.653135 2.322568 3.458204 6.955734 6.366510 7.153907 5.619236 4.459429 3.956237 5.170603 6.439691 6.545211 0.000000 4.032205 3.264388 4.676934 5.102828 5.373351 4.325076 3.161173 2.739148 6.374279 5.073267 6.355996 2.168752 1.108779 4.178307 2.201176 2.776645 3.745206 3.193651 4.768345 4.348512 5.020524 5.052323 4.184032 2.558254 2.570305 6.798025 6.067735 7.247683 6.109638 4.570332 4.726060 5.975988 6.857705 7.179728 1.774966 0.000000 1.004966 3.380571 3.841707 1.931257 3.510848 2.848238 2.003908 2.533649 4.906593 4.030343 3.261458 3.071851 4.032648 2.484752 5.280891 6.358215 6.639557 7.392040 7.850520 8.498284 8.703648 2.824425 3.829168 2.857730 3.582401 5.015161 5.451045 5.563711 4.888736 4.585781 3.452085 2.462387 3.476548 4.227825 3.742396 4.553984 0.000000 4.957335 2.681881 5.652696 5.781094 7.434718 6.452110 4.940864 4.326987 8.737219 7.123383 7.919738 2.769890 2.171999 5.184297 1.104209 2.178803 2.728711 3.415347 4.117056 4.602270 4.885352 6.936880 6.715489 4.658321 4.734144 9.106033 8.695558 9.525001 8.097722 6.959347 6.376525 7.165772 8.401518 8.751511 2.520715 3.098190 5.163683 0.000000 5.600927 2.978093 5.237802 6.035370 7.627121 6.445346 5.114224 4.177277 8.726400 7.428488 8.369563 2.824338 2.178359 5.119207 1.105210 2.175582 3.427992 2.706368 4.610219 4.101652 4.882039 6.926698 6.432926 4.804334 4.165049 9.023026 8.509997 9.627667 8.468808 7.052444 6.902536 7.798723 8.763393 9.267473 3.087955 2.547347 5.811860 1.772934 0.000000 4.906716 3.686221 0.996957 2.447959 6.147699 4.742177 4.480596 3.287255 6.855652 7.161778 6.322371 3.952506 5.399406 1.970773 6.245417 7.679805 8.601264 8.309194 9.928041 9.676345 10.414761 4.111318 5.007068 5.377773 3.495382 6.385117 7.120009 7.833198 8.136797 7.292522 7.030239 6.083579 5.887662 7.414428 6.002529 5.624039 4.241272 6.304410 5.986457 0.000000 5.608772 4.835840 7.696438 7.359004 7.808286 7.264334 5.799074 5.826260 9.140565 7.021469 8.291303 4.545602 3.411853 6.937603 2.758292 2.181163 1.097789 3.437045 2.176228 3.919925 3.441902 7.994339 7.553837 5.156759 6.258050 9.767267 9.060723 9.719294 7.782891 6.840814 6.159248 7.509327 9.037884 8.874073 2.941075 4.071203 6.138486 2.532142 3.755044 8.417724 0.000000 7.042726 5.265727 7.001109 7.919764 8.404336 7.392406 6.282613 5.652181 9.280516 7.919118 9.450206 4.691205 3.505040 6.896200 2.763568 2.180596 3.437112 1.097663 3.919625 2.176497 3.441568 8.102781 7.079635 5.616747 5.285238 9.734412 8.792413 10.132411 8.861865 7.243480 7.567416 9.047445 9.977400 10.221471 4.150098 3.122546 7.514819 3.732300 2.494172 7.877635 4.346676 0.000000 7.596104 7.215204 9.892487 9.627963 9.274264 8.951740 7.650451 7.866621 10.456209 8.188325 9.909079 6.748275 5.380035 9.145285 4.731066 3.451854 2.177597 3.917644 1.095592 3.438741 2.179334 9.838104 9.082574 6.782458 8.113212 11.240858 10.215885 10.914525 8.762412 7.834906 7.435948 9.238494 10.786817 10.317154 4.883237 5.652147 8.288712 4.821881 5.560526 10.692879 2.502562 5.015030 0.000000 8.709655 7.510507 9.362690 10.063907 9.782904 9.057471 8.024412 7.739709 10.580522 8.971477 10.898541 6.847957 5.440469 9.114879 4.734472 3.451814 3.917848 2.178120 3.438914 1.095569 2.178996 9.927824 8.693907 7.139802 7.390222 11.214049 9.980619 11.285701 9.734935 8.190575 8.639726 10.527981 11.586635 11.497942 5.694597 5.013582 9.354617 5.546873 4.800353 10.273967 5.015312 2.502799 4.345512 0.000000 8.944107 8.288889 10.594041 10.789461 10.170880 9.739318 8.602316 8.658784 11.117096 9.092906 11.103556 7.665984 6.164969 10.062513 5.465585 3.943385 3.443169 3.443223 2.181421 2.180930 1.095326 10.687514 9.582947 7.632964 8.582309 11.900144 10.638029 11.645787 9.690315 8.459218 8.584432 10.614282 11.947434 11.542894 5.983755 6.024782 9.681670 5.960489 5.957336 11.483314 4.346425 4.346211 2.512450 2.512132 0.000000 0.4166703 0.1397747 0.1157924 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= 250 250 251 251 251 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 12851 LenP2D= 39831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.15D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 249 250 250 250 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -977.752013712835 -977.646776756818 0.105236956017 -978.049936323945 -0.403159567127 -977.963767968165 0.086168355780 -978.163456447835 -0.199688479670 -978.218276287616 -0.054819839781 -978.219390974969 -0.001114687353 -978.219673559331 -0.000282584362 -978.219733921245 -0.000060361915 -978.219736597668 -0.000002676423 -978.219717142305 0.000019455363 -978.219717185861 -0.000000043556 -978.219717354769 -0.000000168908 -978.219717468968 -0.000000114198 -978.219717481798 -0.000000012830 -978.219717482555 -0.000000000757 -978.219717482599 -0.000000000044 -978.219717482593 0.000000000005 -978.219717483 18 9.747389175939e+02 -5.695779212083e+03 2.026385558023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072970. IVT= 221944 IEndB= 221944 NGot= 2818572288 MDV= 2260186179 LenX= 2260186179 LenY= 2260119174 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.33065346e+00 3.72985097e+00 -1.59635275e+00 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021147516 0.012845825 0.011990887 0.003715480 -0.026302229 0.012786585 -0.004414808 0.003275674 -0.024313249 0.022300525 -0.003871627 0.042199440 0.005548209 0.028378001 0.012703124 -0.005495521 -0.006278977 -0.010177770 -0.005433799 -0.018075910 -0.005627657 0.009063275 -0.003334433 -0.020933127 -0.007419174 -0.005617139 -0.000826260 0.006365368 0.001186169 -0.000111813 0.017752086 0.022679401 0.007147556 -0.011782792 0.012999993 0.003489410 0.007784491 -0.001782712 -0.010268591 -0.024100723 0.011716953 -0.015681029 -0.007559409 -0.009334234 0.006211493 0.026294292 -0.019418784 0.002102711 -0.005058325 0.008094980 0.013050188 -0.005250797 0.004129723 -0.014482951 -0.004464042 0.006308031 0.011071136 -0.004789191 0.002821784 -0.012582202 -0.010425287 0.008583008 -0.001552425 0.001709472 -0.006137606 0.000471008 -0.000163946 -0.000033009 -0.005230410 -0.003334844 0.003296463 -0.000170861 -0.001216996 0.001050232 -0.006259575 0.004371493 -0.002176475 0.000082980 0.001562158 0.000468677 -0.005071301 0.001713455 0.002436242 0.001119485 0.001107195 0.003700936 0.000397353 -0.002286425 0.001343491 -0.004239164 -0.002726679 -0.001517674 0.001106417 -0.000514351 -0.009426369 -0.000040820 -0.002291475 -0.001394764 0.002984829 0.007446716 0.004255854 -0.002652908 -0.000674901 0.006628324 0.005875198 -0.000498969 0.007936521 -0.006034975 0.005613383 -0.023026435 0.010508807 0.003763888 -0.001315018 0.004304761 0.002271307 -0.002863447 -0.004712494 0.007793280 -0.011796156 0.001588581 0.003248032 -0.003180264 0.005681547 0.003168574 -0.004780173 -0.004693976 -0.003108948 0.002753841 0.005172178 -0.003199321 0.001107239 -0.005785942 -0.005234440 0.003666073 -0.000596171 0.042199440 0.009893083 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -978.256454517755 -978.256571175649 -0.000116657894 -978.256571052990 0.000000122659 -978.256767511387 -0.000196458398 -978.256766205024 0.000001306364 -978.256768062498 -0.000001857475 -978.256768039322 0.000000023177 -978.256768114499 -0.000000075177 -978.256768115293 -0.000000000794 -978.256768115565 -0.000000000271 -978.256768115601 -0.000000000036 -978.256768115557 0.000000000044 -978.256768116 12 9.734481998589e+02 -5.650995225420e+03 2.004943231948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072970. IVT= 221944 IEndB= 221944 NGot= 2818572288 MDV= 2260186179 LenX= 2260186179 LenY= 2260119174 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.942875 -18.904149 -18.899603 -18.882057 -14.290171 -10.176708 -10.122679 -10.119476 -10.114899 -10.105683 -10.099682 -10.091410 -10.072015 -10.019782 -9.990518 -9.989763 -9.976491 -9.976198 -9.975400 -9.975331 -9.973557 -1.154578 -1.092531 -1.083377 -1.077866 -1.065159 -0.887681 -0.853160 -0.840140 -0.838176 -0.831505 -0.814010 -0.757172 -0.755104 -0.743857 -0.717909 -0.695949 -0.677013 -0.642062 -0.629810 -0.623740 -0.616691 -0.606810 -0.596412 -0.592678 -0.570699 -0.564264 -0.559082 -0.552742 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AuxInfo=1/0/N:9,10,11,21,19,20,17,18,15,13,6,16,12,7,8,14,5,2,1,3,4/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,16.3,17.4,18.1,21.1/rA:45OO1OO1N4CCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s7;s5;s5;s5;s2s8;s12;s3s4s8;s13;s15;s16;s16;s17;s18;s19s20;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s1;s15;s15;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000131548 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H24NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 1 1 AuxInfo=1/0/N:9,10,11,21,19,20,17,18,15,13,6,16,12,7,8,14,5,2,1,3,4/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,16.3,17.4,18.1,21.1/rA:45OO1OO1N4CCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s7;s5;s5;s5;s2s8;s12;s3s4s8;s13;s15;s16;s16;s17;s18;s19s20;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s1;s15;s15;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19863.inp" -scrdir="/scratch/" chk=000131548-Freq.chk nprocshared=8 mem=21GB #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 000131548 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000269 0.000061 0.045060 0.015005 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.200557e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1694.3470388343 258 600 258 79 79 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 45 45 45 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 0 270.17549999999983 AuxInfo=1/0/N:9,10,11,21,19,20,17,18,15,13,6,16,12,7,8,14,5,2,1,3,4/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,16.3,17.4,18.1,21.1/rA:45OO1OO1N4CCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s7;s5;s5;s5;s2s8;s12;s3s4s8;s13;s15;s16;s16;s17;s18;s19s20;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s1;s15;s15;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.614377 0.000000 4.343949 3.140634 0.000000 2.759424 3.306942 2.321890 0.000000 2.998840 6.110467 5.556589 4.362375 0.000000 2.500220 4.869181 4.070142 3.258105 1.554187 0.000000 1.460670 3.541157 3.715909 2.870974 2.617951 1.550895 0.000000 2.498370 2.454517 2.406049 2.457251 3.975439 2.556606 1.558502 0.000000 4.485498 7.347836 6.299149 5.401733 1.529716 2.489853 3.888821 5.029455 0.000000 3.207518 6.356009 6.460554 5.315017 1.528323 2.549533 2.943782 4.450787 2.493728 0.000000 3.017190 6.424762 5.927193 4.208601 1.534948 2.541861 3.305771 4.617028 2.489358 2.491701 0.000000 3.000845 1.249209 3.163509 3.311242 5.194561 3.954944 2.577386 1.582911 6.395702 5.331622 5.737335 0.000000 3.606033 2.448670 4.540770 4.698607 5.548446 4.518405 3.108441 2.635652 6.733138 5.277145 6.293436 1.519949 0.000000 2.992007 2.706058 1.369749 1.261338 4.468256 3.068908 2.539342 1.522470 5.427852 5.311686 4.735483 2.518839 3.920390 0.000000 4.954403 2.896306 5.472639 5.846895 7.087710 6.061378 4.631726 3.993515 8.282005 6.739482 7.774671 2.572396 1.552737 5.070588 0.000000 5.848618 4.384332 6.854676 7.159896 7.708394 6.871738 5.505469 5.152162 8.850874 7.082114 8.504351 3.901943 2.530265 6.395607 1.522534 0.000000 6.055165 5.122741 7.809259 7.743770 7.995464 7.387861 5.986353 5.928378 9.222633 7.176427 8.662860 4.689776 3.343193 7.161888 2.554648 1.419064 0.000000 6.845437 5.355399 7.433023 8.048757 8.328865 7.459731 6.255085 5.833509 9.301861 7.684287 9.306246 4.769867 3.397310 7.139763 2.557657 1.418440 2.440603 0.000000 7.177524 6.514845 9.101145 9.042268 8.839399 8.372038 7.066824 7.138504 9.984948 7.847663 9.577715 6.005148 4.579097 8.448463 3.856818 2.461968 1.413050 2.822146 0.000000 7.857602 6.700295 8.780566 9.306002 9.143390 8.436432 7.297050 7.060531 10.059081 8.316186 10.165148 6.068716 4.619531 8.430425 3.859373 2.462090 2.822361 1.413668 2.445106 0.000000 8.006181 7.199408 9.536973 9.754335 9.380548 8.855442 7.660379 7.639160 10.381604 8.392030 10.291179 6.597639 5.107429 9.018127 4.370259 2.848096 2.449987 2.449914 1.414564 1.414033 0.000000 2.861336 4.985278 3.618863 2.676223 2.135793 1.103307 2.205420 2.782624 2.804172 3.447921 2.587743 4.283941 5.145009 2.702771 6.637517 7.608935 8.178513 8.238990 9.247356 9.301775 9.765864 0.000000 3.433001 5.267749 4.242744 4.007878 2.144410 1.105117 2.181839 2.828428 2.510438 2.915615 3.437726 4.243372 4.637023 3.522817 6.157121 6.872372 7.517190 7.254360 8.422350 8.188985 8.731306 1.798858 0.000000 2.050049 3.879899 4.528505 3.927284 2.908813 2.176686 1.102667 2.165520 4.124137 2.673689 3.837972 2.740205 2.679776 3.471676 4.208605 4.819322 5.235722 5.495925 6.198083 6.420561 6.734081 3.100963 2.461769 0.000000 3.449862 3.116127 2.510152 3.290438 4.273078 2.783670 2.204445 1.106618 5.063075 4.742767 5.181032 2.176929 2.877667 2.165035 4.171253 5.218117 6.168778 5.635188 7.290565 6.844915 7.588912 3.076861 2.605185 2.522090 0.000000 4.803287 7.431882 5.942166 5.130324 2.156426 2.657162 4.188671 5.094861 1.100779 3.447589 2.757029 6.582095 7.130300 5.208554 8.677873 9.391654 9.865258 9.848013 10.718682 10.703574 11.114594 2.535105 2.679296 4.650856 5.100150 0.000000 4.930069 7.484711 6.460910 5.909400 2.160193 2.757607 4.067642 5.098112 1.100782 2.687387 3.447816 6.428722 6.594865 5.705636 8.114913 8.570485 9.012488 8.863165 9.689514 9.551292 9.944538 3.285174 2.335967 4.088543 4.917349 1.803049 0.000000 5.113143 8.235354 7.316516 6.226092 2.155864 3.451361 4.736591 5.997615 1.100673 2.754919 2.662261 7.296383 7.569860 6.381763 9.107827 9.596925 9.844865 10.077141 10.532634 10.751210 10.967180 3.741820 3.576521 4.903207 6.104235 1.799690 1.801330 0.000000 4.107934 7.405638 7.478386 6.213374 2.145968 3.487745 4.014717 5.534472 2.658919 1.100946 2.739793 6.407391 6.312806 6.318794 7.738241 7.985398 7.961989 8.573022 8.521401 9.096647 9.071758 4.260693 3.821298 3.757242 5.825802 3.691439 2.927408 2.458198 0.000000 3.718287 6.385785 6.493307 5.722765 2.160143 2.733653 3.068906 4.403798 2.768219 1.101060 3.451453 5.244852 4.984229 5.475056 6.420254 6.634406 6.827857 7.058379 7.411070 7.625093 7.790342 3.773508 2.691339 2.514302 4.462950 3.741274 2.502932 3.186977 1.799341 0.000000 2.537110 5.767665 6.342339 5.024925 2.152249 2.838317 2.668392 4.203268 3.443626 1.099213 2.669181 4.821199 4.725525 5.095241 6.115503 6.467073 6.433353 7.228815 7.158220 7.882825 7.850668 3.704700 3.426191 2.343153 4.697371 4.279932 3.723782 3.714217 1.799620 1.811393 0.000000 2.235874 5.748373 5.698567 3.768591 2.144777 2.755090 2.971167 4.273195 3.434944 2.717684 1.097890 5.164211 5.738458 4.397857 7.141599 7.905947 7.981369 8.832620 8.950083 9.718920 9.773472 2.855199 3.796228 3.527760 5.026989 3.736171 4.273965 3.678457 3.123183 3.700888 2.430641 0.000000 3.522107 6.602418 5.629964 3.922462 2.159180 2.759615 3.719507 4.769461 2.698626 3.446344 1.100998 6.025672 6.793247 4.563043 8.274099 9.139520 9.408610 9.928214 10.400214 10.874150 11.093602 2.350111 3.616949 4.458680 5.300145 2.504760 3.731138 2.961505 3.722029 4.288759 3.694584 1.807064 0.000000 3.903757 7.426509 7.026117 5.282797 2.152403 3.486737 4.258907 5.651664 2.708967 2.688101 1.101220 6.713720 7.142128 5.833986 8.607941 9.219207 9.260772 10.011374 10.073082 10.769172 10.798155 3.618554 4.253169 4.623192 6.184220 3.127358 3.685824 2.413220 2.471729 3.714829 2.958586 1.813157 1.803742 0.000000 3.128726 3.023214 5.178739 4.849105 5.143994 4.386412 2.927440 3.012129 6.434213 4.654014 5.799374 2.135105 1.111538 4.305738 2.178158 2.739212 3.073113 3.776539 4.247948 4.783165 4.979387 5.118948 4.653135 2.322568 3.458204 6.955734 6.366510 7.153908 5.619235 4.459429 3.956237 5.170602 6.439691 6.545211 0.000000 4.032205 3.264388 4.676935 5.102828 5.373351 4.325077 3.161173 2.739148 6.374279 5.073266 6.355996 2.168753 1.108779 4.178307 2.201176 2.776645 3.745205 3.193651 4.768345 4.348511 5.020524 5.052323 4.184032 2.558254 2.570305 6.798025 6.067735 7.247684 6.109638 4.570332 4.726060 5.975988 6.857705 7.179728 1.774966 0.000000 1.004966 3.380570 3.841707 1.931256 3.510848 2.848237 2.003908 2.533649 4.906593 4.030343 3.261458 3.071851 4.032647 2.484752 5.280891 6.358215 6.639556 7.392040 7.850520 8.498283 8.703647 2.824425 3.829167 2.857730 3.582400 5.015161 5.451045 5.563712 4.888736 4.585781 3.452085 2.462387 3.476548 4.227826 3.742396 4.553984 0.000000 4.957335 2.681880 5.652696 5.781093 7.434718 6.452110 4.940863 4.326986 8.737219 7.123383 7.919738 2.769890 2.171999 5.184296 1.104209 2.178803 2.728711 3.415348 4.117056 4.602269 4.885352 6.936880 6.715488 4.658321 4.734143 9.106033 8.695557 9.525001 8.097722 6.959347 6.376524 7.165772 8.401517 8.751511 2.520716 3.098190 5.163682 0.000000 5.600927 2.978093 5.237802 6.035370 7.627120 6.445347 5.114224 4.177277 8.726400 7.428488 8.369563 2.824338 2.178360 5.119206 1.105210 2.175583 3.427992 2.706368 4.610220 4.101652 4.882040 6.926698 6.432925 4.804334 4.165048 9.023025 8.509997 9.627668 8.468808 7.052444 6.902537 7.798723 8.763393 9.267474 3.087956 2.547346 5.811859 1.772934 0.000000 4.906716 3.686221 0.996956 2.447959 6.147699 4.742178 4.480596 3.287255 6.855652 7.161777 6.322371 3.952506 5.399406 1.970773 6.245417 7.679805 8.601263 8.309194 9.928041 9.676345 10.414761 4.111318 5.007067 5.377773 3.495383 6.385117 7.120009 7.833199 8.136796 7.292522 7.030239 6.083580 5.887663 7.414428 6.002529 5.624039 4.241272 6.304409 5.986456 0.000000 5.608772 4.835840 7.696438 7.359004 7.808286 7.264335 5.799074 5.826260 9.140565 7.021470 8.291303 4.545602 3.411853 6.937603 2.758293 2.181163 1.097789 3.437045 2.176229 3.919925 3.441902 7.994339 7.553838 5.156760 6.258050 9.767268 9.060724 9.719295 7.782892 6.840815 6.159249 7.509327 9.037885 8.874074 2.941075 4.071203 6.138486 2.532142 3.755045 8.417724 0.000000 7.042726 5.265727 7.001109 7.919764 8.404336 7.392406 6.282613 5.652181 9.280516 7.919117 9.450206 4.691205 3.505040 6.896200 2.763567 2.180596 3.437112 1.097663 3.919625 2.176496 3.441568 8.102781 7.079635 5.616747 5.285238 9.734412 8.792414 10.132412 8.861865 7.243480 7.567416 9.047445 9.977400 10.221472 4.150099 3.122546 7.514818 3.732299 2.494172 7.877635 4.346676 0.000000 7.596104 7.215204 9.892487 9.627963 9.274264 8.951740 7.650450 7.866621 10.456209 8.188325 9.909079 6.748275 5.380035 9.145285 4.731067 3.451853 2.177597 3.917644 1.095592 3.438741 2.179334 9.838104 9.082574 6.782458 8.113212 11.240858 10.215884 10.914525 8.762412 7.834906 7.435948 9.238493 10.786817 10.317154 4.883237 5.652147 8.288712 4.821881 5.560527 10.692878 2.502563 5.015029 0.000000 8.709656 7.510508 9.362690 10.063907 9.782904 9.057472 8.024413 7.739709 10.580523 8.971477 10.898541 6.847958 5.440470 9.114879 4.734472 3.451815 3.917848 2.178120 3.438914 1.095570 2.178996 9.927824 8.693907 7.139802 7.390223 11.214049 9.980619 11.285701 9.734936 8.190575 8.639726 10.527981 11.586635 11.497943 5.694598 5.013583 9.354617 5.546874 4.800354 10.273967 5.015313 2.502799 4.345512 0.000000 8.944108 8.288889 10.594041 10.789461 10.170880 9.739318 8.602316 8.658784 11.117096 9.092906 11.103556 7.665985 6.164969 10.062513 5.465585 3.943385 3.443169 3.443223 2.181421 2.180931 1.095327 10.687514 9.582947 7.632965 8.582309 11.900145 10.638029 11.645788 9.690315 8.459219 8.584432 10.614282 11.947434 11.542895 5.983756 6.024782 9.681670 5.960489 5.957336 11.483314 4.346425 4.346211 2.512450 2.512132 0.000000 C16H24NO4(1+) 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 0 270.17549999999983 AuxInfo=1/0/N:9,10,11,21,19,20,17,18,15,13,6,16,12,7,8,14,5,2,1,3,4/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,16.3,17.4,18.1,21.1/rA:45OO1OO1N4CCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s6;s7;s5;s5;s5;s2s8;s12;s3s4s8;s13;s15;s16;s16;s17;s18;s19s20;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s1;s15;s15;s3;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4166703 0.1397747 0.1157924 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= 15225 NPrTT= 76758 LenC2= 12851 LenP2D= 39831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.15D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 249 249 250 250 250 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -977.813157940786 -977.696771562303 0.116386378483 -978.095350750304 -0.398579188001 -978.013488306303 0.081862444001 -978.202256265197 -0.188767958894 -978.255377494192 -0.053121228994 -978.256146467431 -0.000768973240 -978.256431999362 -0.000285531930 -978.256490159404 -0.000058160042 -978.256749573691 -0.000259414287 -978.256749609750 -0.000000036059 -978.256750027775 -0.000000418024 -978.256750163484 -0.000000135709 -978.256750198885 -0.000000035402 -978.256750205022 -0.000000006137 -978.256750205178 -0.000000000156 -978.256750205181 -0.000000000003 -978.256750205193 -0.000000000012 -978.256750205 18 9.734481991261e+02 -5.650995202664e+03 2.004943214498e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073402. IVT= 222376 IEndB= 222376 NGot= 2818572288 MDV= 2260185747 LenX= 2260185747 LenY= 2260118742 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= 33411 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864212. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 2.53D+02 6.97D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 8.18D+01 2.04D+00. 135 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.82D-01 5.43D-02. 135 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 7.07D-05 7.95D-04. 73 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 6.22D-09 8.25D-06. 4 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 5.22D-13 6.54D-08. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 3.48D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 620 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.316 26.932 184.014 -8.326 6.253 164.688 308.278 58.644 317.324 -31.489 14.108 339.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3167.100S 2017-07-16T09:22:17.000+02:00 -18.94287 -18.90415 -18.89959 -18.88205 -14.29018 -10.17671 -10.12267 -10.11947 -10.11490 -10.10569 -10.09969 -10.09142 -10.07201 -10.01978 -9.99052 -9.98977 -9.97650 -9.97620 -9.97541 -9.97533 -9.97356 -1.15458 -1.09253 -1.08337 -1.07787 -1.06516 -0.88768 -0.85316 -0.84015 -0.83817 -0.83151 -0.81401 -0.75717 -0.75510 -0.74386 -0.71791 -0.69595 -0.67701 -0.64206 -0.62981 -0.62374 -0.61669 -0.60681 -0.59641 -0.59268 -0.57070 -0.56426 -0.55908 -0.55274 -0.54649 -0.53344 -0.52933 -0.52668 -0.51676 -0.51399 -0.51288 -0.51201 -0.51001 -0.50113 -0.49518 -0.47994 -0.47366 -0.47280 -0.45831 -0.44408 -0.44071 -0.43676 -0.42865 -0.42478 -0.40761 -0.40121 -0.38758 -0.37432 -0.37055 -0.36712 -0.36661 -0.32813 -0.29623 -0.29043 -0.19148 -0.18752 -0.14186 -0.10832 -0.10821 -0.09612 -0.09141 -0.08604 -0.08090 -0.07734 -0.07090 -0.05412 -0.04131 -0.02943 -0.02217 -0.01897 -0.01414 -0.00903 -0.00189 0.00347 0.01284 0.01376 0.01891 0.02629 0.03430 0.03807 0.03943 0.04701 0.05004 0.06068 0.06384 0.06812 0.06958 0.07288 0.07598 0.08199 0.08523 0.09039 0.10151 0.10390 0.11270 0.12334 0.12578 0.13461 0.13722 0.14151 0.14836 0.15343 0.15911 0.16120 0.16445 0.18068 0.18232 0.18799 0.19579 0.19994 0.20858 0.21083 0.21767 0.22395 0.22993 0.23339 0.24496 0.24977 0.25269 0.25939 0.26715 0.27827 0.28347 0.29465 0.30155 0.30601 0.30979 0.31335 0.32401 0.32929 0.34327 0.34626 0.34734 0.36086 0.36476 0.36662 0.38186 0.39125 0.39285 0.41262 0.42088 0.42673 0.44177 0.45631 0.47991 0.48260 0.49031 0.49829 0.52511 0.54093 0.54510 0.55757 0.56754 0.57538 0.58539 0.59514 0.60942 0.63334 0.63874 0.65786 0.66721 0.67790 0.68337 0.70387 0.73569 0.74396 0.74721 0.76059 0.77111 0.78547 0.80207 0.80687 0.82171 0.84591 0.84883 0.85419 0.86126 0.87967 0.89110 0.90365 0.90862 0.91540 0.93884 0.94160 0.95603 0.96762 0.97149 0.98817 0.99357 1.00453 1.01467 1.03147 1.04089 1.05488 1.06184 1.07986 1.09342 1.09921 1.13095 1.15039 1.16097 1.18349 1.19525 1.25418 1.29361 1.32975 1.41990 1.42649 1.48862 1.54017 1.59237 1.64576 22.23192 22.28970 22.32769 22.36858 22.40585 22.41279 22.41804 22.46122 22.48362 22.48935 22.52154 22.53310 22.57374 22.59403 22.60410 22.70626 31.28971 41.33472 41.39366 41.40776 41.42028 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 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.446993 -0.143403 -0.368382 -0.261696 -0.099964 -0.384144 -0.131192 -0.361565 -0.551891 -0.585115 -0.557194 0.225485 -0.522949 0.202212 -0.571176 0.486706 -0.411526 -0.416046 -0.227174 -0.225434 -0.236203 0.291833 0.265930 0.278922 0.285524 0.273581 0.266928 0.267877 0.261652 0.262869 0.313749 0.312306 0.259204 0.253947 0.272708 0.250335 0.391005 0.252412 0.233784 0.411284 0.236672 0.234496 0.235050 0.235392 0.240183 1.00000 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 O O O O N C C C C C C C C C C C C C C C C -0.055988 -0.143403 0.042902 -0.261696 -0.099964 0.173619 0.147730 -0.076041 0.256494 0.253156 0.268263 0.225485 0.000094 0.202212 -0.084980 0.486706 -0.174853 -0.181550 0.007876 0.009959 0.003980 1.00000 5.37184290e+00 -3.14383189e+00 1.66073458e+00 2.15315996e+02 2.69318321e+01 1.84013831e+02 -8.32574780e+00 6.25341766e+00 1.64688389e+02 -2.5305 -0.0006 -0.0005 0.0003 6.0558 8.3790 19.4885 21.8083 30.4258 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2816 21.7108 30.4231 40.5921 48.9375 60.9422 72.3648 82.7377 100.6740 117.5550 142.4645 173.2685 197.8515 205.1473 230.7951 234.7981 261.7010 266.6091 303.0659 314.5970 332.1794 349.9620 354.0859 355.4756 402.9898 405.9209 429.8946 457.2475 469.4074 496.8093 505.5831 529.7002 558.0879 593.3804 617.8414 653.2277 679.4213 696.2302 706.7651 731.5694 740.6238 761.4051 770.0737 822.3335 829.0782 850.8679 855.4906 872.4046 893.4798 915.2660 923.7101 944.1791 975.2011 978.8985 988.1959 990.0463 1000.9788 1008.9875 1026.8341 1047.8708 1048.9132 1051.2599 1069.0903 1081.4794 1090.9101 1112.0412 1114.8097 1147.4602 1176.0812 1188.2843 1188.6201 1194.3113 1207.0981 1216.3325 1227.4755 1253.1513 1264.9565 1282.5865 1289.7690 1305.8781 1329.0230 1340.5016 1349.2939 1365.7215 1376.2015 1382.3387 1408.4652 1412.4613 1422.8318 1429.1819 1441.8498 1443.8631 1447.8894 1458.3629 1469.8536 1476.0324 1477.5234 1481.3427 1484.9988 1493.9605 1510.6100 1593.8325 1613.1576 1613.6469 1648.2900 2957.8976 3011.8457 3015.1982 3015.9246 3021.9836 3022.6653 3026.3897 3027.2761 3057.3029 3077.5599 3096.7737 3114.2241 3116.7037 3136.5935 3138.0354 3138.8674 3142.7841 3144.8100 3149.7482 3152.5464 3162.0061 3168.3647 3327.0540 3505.6889 4.9730 3.7916 4.1579 3.4004 4.7305 5.3227 4.1024 6.2241 3.8204 4.4246 2.7421 4.4764 5.8287 1.1387 3.5366 5.0860 3.8682 1.6951 1.8829 1.1194 2.3573 3.2867 5.1987 2.5909 2.8161 2.6699 2.1885 2.9303 3.2260 3.4947 3.0977 2.8211 4.5689 2.8513 6.3565 1.5119 1.3334 2.5093 1.8755 4.1931 3.0637 1.9765 1.8463 4.0634 3.0651 3.0315 1.2841 2.9425 3.2824 2.7434 1.5928 2.6805 2.0062 1.4199 2.8257 4.6496 1.3514 2.5690 2.2014 1.8618 1.3149 3.1641 1.8368 1.9851 1.8042 1.3838 1.3945 1.4202 1.0535 1.1202 1.2940 1.3616 1.4939 2.4394 1.8232 1.8818 1.3029 1.3860 1.4707 1.4482 1.2521 1.4879 1.2970 2.1303 1.2689 7.8120 1.1779 1.1959 1.1557 1.0860 2.1597 1.0861 1.0873 1.0874 1.0581 1.0470 1.1508 1.0628 2.1240 1.0510 1.0503 6.0347 7.3124 6.2411 9.7344 1.0607 1.0949 1.0617 1.0589 1.0318 1.0318 1.0416 1.0746 1.0864 1.1033 1.1059 1.0890 1.0881 1.1052 1.0895 1.1057 1.1053 1.1049 1.0953 1.1063 1.1053 1.1013 1.0662 1.0646 0.0011 0.0011 0.0023 0.0033 0.0067 0.0116 0.0127 0.0251 0.0228 0.0360 0.0328 0.0792 0.1344 0.0282 0.1110 0.1652 0.1561 0.0710 0.1019 0.0653 0.1533 0.2372 0.3840 0.1929 0.2695 0.2592 0.2383 0.3610 0.4188 0.5082 0.4665 0.4664 0.8384 0.5915 1.4296 0.3801 0.3626 0.7166 0.5520 1.3222 0.9901 0.6751 0.6451 1.6190 1.2413 1.2931 0.5537 1.3195 1.5439 1.3541 0.8007 1.4079 1.1241 0.8016 1.6258 2.6852 0.7978 1.5409 1.3676 1.2045 0.8524 2.0603 1.2369 1.3680 1.2650 1.0082 1.0211 1.1018 0.8585 0.9319 1.0771 1.1443 1.2825 2.1264 1.6185 1.7411 1.2283 1.3434 1.4414 1.4550 1.3030 1.5752 1.3912 2.3410 1.4160 8.7951 1.3767 1.4058 1.3784 1.3069 2.6454 1.3341 1.3429 1.3626 1.3469 1.3440 1.4802 1.3741 2.7597 1.3821 1.4121 9.0322 11.2114 9.5748 15.5821 5.4678 5.8519 5.6870 5.6745 5.5519 5.5540 5.6208 5.8022 5.9830 6.1567 6.2488 6.2224 6.2272 6.4065 6.3212 6.4185 6.4323 6.4384 6.4023 6.4781 6.5112 6.5138 6.9537 7.7085 0.1519 0.1768 3.4298 0.4855 1.5694 1.5477 0.4654 2.4888 1.3730 1.1317 3.5494 0.0206 5.3240 0.3502 3.7955 11.7141 1.3958 1.1624 5.0024 1.8228 0.2198 4.9859 4.3804 1.6769 0.0056 0.2560 0.2596 2.4955 9.4828 14.0410 15.9227 25.5428 7.4743 80.1911 0.0842 100.4193 166.1969 31.5066 45.3738 19.2470 2.5982 47.4609 9.0676 7.7060 6.1290 14.4294 0.6321 2.6234 52.6493 24.3034 3.4955 13.1052 15.4513 1.7874 36.0541 3.0084 0.8949 41.8913 11.5200 6.7195 1.2657 78.8292 82.1969 178.3572 51.8924 3.2109 9.3217 29.6490 0.0984 1.9100 10.4777 70.1190 11.6275 0.8326 4.7000 1.4732 70.1434 31.0539 8.5819 6.3002 0.1473 19.9420 10.2128 100.5157 30.3810 0.0891 70.7198 4.8753 16.3911 20.7280 7.9029 3.1999 3.7496 13.5497 6.1129 12.4464 18.1815 48.4910 12.4355 30.2979 74.3920 2.0332 179.1531 28.9033 110.0545 20.2870 8.0106 11.3650 2.6172 1.8282 8.4709 9.6504 3.6507 14.2844 9.1221 5.3949 8.9740 12.6993 1.3357 3.3620 1.5188 4.3790 12.2541 29.6093 0.3747 5.3728 17.7656 165.1311 84.7907 8 8 8 8 7 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 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