Gaussian 09 GINC-KIMIK2075 CBGUSER 000278201 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:16,17,18,10,12,8,11,6,14,13,7,15,5,9,3,4,1,2/E:(2,3)(17,18)/CRV:10.3,11.3/rA:42OOOOCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s6;s7;s9s10;s8;s7;s3s5;s4s12s13;s13;s1;s2;s6;s6;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1534.inp" -scrdir="/scratch/" chk=000278201.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278201 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 16 16 16 16 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 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 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 (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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 9 17 9 18 14 35 15 36 6 7 8 14 9 19 20 10 13 12 21 22 11 11 23 24 25 26 15 27 28 15 16 29 30 31 32 33 34 37 38 39 40 41 42 1.4369 1.4407 1.4359 1.4409 1.4333 0.9885 1.4446 0.9736 1.5486 1.5245 1.5489 1.5586 1.5299 1.1088 1.1099 1.5096 1.3448 1.5248 1.1063 1.1111 1.5322 1.5288 1.1129 1.1124 1.1054 1.111 1.5326 1.1103 1.1062 1.5185 1.497 1.1054 1.1046 1.115 1.0974 1.1003 1.1021 1.0947 1.0935 1.0961 1.0954 1.0935 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 15 6 6 6 7 7 8 5 5 5 9 9 19 5 5 10 5 5 5 12 12 21 1 1 1 2 2 6 7 7 7 11 11 23 9 9 9 10 10 25 8 8 8 15 15 27 7 7 15 3 3 3 5 5 29 4 4 4 12 12 13 13 13 13 32 32 33 1 1 1 37 37 38 2 2 2 40 40 41 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 35 36 7 8 14 8 14 14 9 19 20 19 20 20 10 13 13 12 21 22 21 22 22 2 6 11 6 11 11 11 23 24 23 24 24 10 25 26 25 26 26 15 27 28 27 28 28 15 16 16 5 29 30 29 30 30 12 13 31 13 31 31 32 33 34 33 34 34 37 38 39 38 39 39 40 41 42 41 42 42 116.99 117.0838 108.6709 111.2396 110.3078 107.1671 110.3872 112.8034 107.4913 108.6873 113.7629 109.8466 108.7478 107.7093 110.2019 106.3088 114.2546 123.3369 122.3543 112.0278 110.4099 108.6447 109.6509 109.9942 105.927 107.6723 113.1059 102.435 104.1271 115.7487 113.8935 112.6391 108.5692 111.038 109.7478 109.0314 105.5698 111.0629 110.7188 108.2612 110.9416 110.4422 105.2266 109.8249 111.3594 111.2009 109.2033 110.0448 105.1039 122.0662 123.7016 114.2249 111.0066 108.8441 103.6512 111.4455 111.3782 110.2239 102.8719 111.7445 107.6155 113.011 111.729 109.6072 111.7575 110.6619 112.3855 108.3695 106.6965 106.7179 110.8143 109.3232 102.9317 111.4597 111.1163 110.8765 110.6326 109.2081 103.0775 111.4448 111.1548 111.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 17 17 17 9 9 9 18 18 18 9 9 9 35 35 35 36 36 36 7 7 7 8 8 8 14 14 14 6 6 8 8 14 14 6 6 6 7 7 7 14 14 14 6 6 6 7 7 7 8 8 8 5 5 5 19 19 19 20 20 20 5 5 5 13 13 13 5 5 10 10 5 5 5 21 21 21 22 22 22 1 1 1 2 2 2 6 6 6 7 7 7 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 7 7 7 16 16 16 7 7 7 15 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 9 9 9 17 17 17 9 9 9 18 18 18 14 14 14 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 2 6 11 37 38 39 1 6 11 40 41 42 5 29 30 12 13 31 9 19 20 9 19 20 9 19 20 10 13 10 13 10 13 12 21 22 12 21 22 12 21 22 3 29 30 3 29 30 3 29 30 1 2 11 1 2 11 1 2 11 11 23 24 11 23 24 15 16 15 16 15 27 28 15 27 28 15 27 28 10 25 26 10 25 26 10 25 26 9 25 26 9 25 26 9 25 26 4 13 31 4 13 31 4 13 31 4 12 31 4 12 31 32 33 34 32 33 34 -58.115 56.3691 179.3952 43.8716 -79.362 162.7356 -59.5068 -179.8317 54.358 43.5275 -79.4884 162.4323 -77.5728 45.4435 162.7517 -179.6905 -58.1671 62.2102 -48.6964 72.1186 -171.919 -171.8475 -51.0325 64.9299 69.9519 -169.2332 -53.2708 51.7943 -130.8304 171.5956 -11.0292 -68.6087 108.7666 161.8493 39.3279 -76.4292 40.2534 -82.268 161.9749 -78.8505 158.6281 42.871 49.0073 -72.4971 163.9563 169.3601 47.8557 -75.6909 -68.2579 170.2377 46.6911 165.9107 -77.4915 49.4831 43.9056 160.5034 -72.522 -71.6638 44.934 171.9086 -54.8976 66.8583 -177.51 127.6982 -110.5459 5.0858 1.156 -179.8833 178.323 -2.7163 -59.525 61.5674 178.4264 63.4268 -175.4808 -58.6218 179.5306 -59.377 57.482 -172.509 63.7694 -51.0966 70.6519 -53.0697 -167.9357 -50.015 -173.7367 71.3974 52.1634 175.7578 -67.9624 -68.9221 54.6723 170.9521 175.8953 -60.5103 55.7695 169.3948 48.7362 -75.439 47.0141 -73.6445 162.1803 -67.8707 171.4706 47.2955 -135.9187 -20.4534 104.8755 45.0294 160.4947 -74.1763 -128.4123 110.7139 -8.4829 50.6219 -70.2519 170.5513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11362 LenP2D= 37157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.49D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00259 0.00550 0.00638 0.00658 0.00768 0.00923 0.01008 0.01135 0.01152 0.01208 0.01234 0.01433 0.01535 0.02051 0.02511 0.02988 0.03106 0.03561 0.04096 0.04313 0.04687 0.04820 0.04887 0.04899 0.05118 0.05304 0.05531 0.05763 0.05988 0.06004 0.06422 0.06922 0.07269 0.07377 0.07580 0.07680 0.07994 0.08167 0.08247 0.08321 0.08768 0.08812 0.09204 0.09395 0.09542 0.09981 0.10072 0.10608 0.10622 0.10963 0.11483 0.11863 0.14156 0.14529 0.14929 0.15613 0.15809 0.15920 0.15986 0.15990 0.16000 0.16024 0.16030 0.16109 0.16184 0.16305 0.16590 0.17376 0.18087 0.19309 0.22128 0.22949 0.24973 0.25704 0.26187 0.26575 0.27029 0.27426 0.28265 0.28653 0.28832 0.29316 0.29538 0.30139 0.31617 0.31969 0.32072 0.32310 0.32461 0.32499 0.32533 0.32562 0.32735 0.32814 0.32997 0.33042 0.33112 0.33175 0.33234 0.33315 0.33629 0.33886 0.34083 0.34133 0.34171 0.34273 0.34365 0.34405 0.35618 0.36897 0.38127 0.39273 0.39583 0.40399 0.40864 0.43166 0.51581 0.52647 0.57792 RFO step: Lambda=-5.40396871D-08. 1 2 0.00064525 0.00000036 0.00000034 0.00000009 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.76552 2.78178 2.81175 2.77920 2.76115 1.89080 2.80914 1.87218 2.95612 2.91001 2.93984 2.99132 2.90611 2.09068 2.08741 2.88708 2.59030 2.90402 2.09716 2.09181 2.90312 2.92620 2.09674 2.08252 2.08816 2.08865 2.89184 2.08978 2.08787 2.89860 2.87567 2.09228 2.08377 2.10919 2.09707 2.09272 2.08081 2.09070 2.09077 2.08121 2.08816 2.09161 2.08160 2.01779 2.02477 1.83162 1.90359 1.91666 1.86332 1.93362 1.95355 1.90235 1.89433 2.02229 1.88661 1.88447 1.85039 1.93082 1.88449 1.98621 2.14352 2.15345 1.95525 1.91215 1.89423 1.90306 1.93015 1.86689 1.90633 1.97928 1.82965 1.84139 1.97226 1.93808 1.96676 1.90394 1.94903 1.88956 1.90094 1.84902 1.94864 1.92119 1.86677 1.93661 1.92131 1.86626 1.92498 1.94076 1.94092 1.87836 1.91225 1.86458 2.13481 2.17696 1.97138 1.98370 1.91884 1.84277 1.92364 1.90393 1.88703 1.83952 1.94745 1.88991 1.98022 1.91831 1.88664 1.92773 1.94327 1.97686 1.87172 1.86474 1.87459 1.94237 1.94513 1.83732 1.91093 1.91872 1.90804 1.92882 1.94219 1.84538 1.91629 1.92218 1.90786 -1.11005 0.93806 3.05497 0.84922 -1.28936 2.92719 -1.02634 3.12356 1.00288 0.78007 -1.35377 2.85974 -1.28469 0.88082 2.91238 2.94864 -1.17784 0.89645 -0.85838 1.21432 -3.03435 -2.97969 -0.90699 1.12752 1.24400 -2.96649 -0.93198 0.86408 -2.28311 2.93042 -0.21677 -1.25714 1.87886 2.85605 0.74174 -1.29098 0.75827 -1.35604 2.89443 -1.34203 2.82684 0.79412 0.54328 -1.61964 2.59425 2.65415 0.49123 -1.57807 -1.49723 2.62304 0.55374 2.95036 -1.24718 0.89551 0.85787 2.94352 -1.19698 -1.18093 0.90471 3.04740 -0.94089 1.15824 -3.08712 2.20634 -1.97772 0.06010 -0.03204 3.10127 3.10343 -0.04645 -1.06281 1.01962 3.09520 1.05674 3.13916 -1.06844 3.10480 -1.09596 0.97962 -3.05285 1.07140 -0.95005 1.15609 -1.00284 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0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00005 0.00028 0.00028 0.00032 0.00028 0.00029 0.00033 0.00025 0.00025 0.00029 -0.00049 -0.00045 -0.00054 -0.00058 -0.00054 -0.00063 -0.00042 -0.00038 -0.00047 -0.00044 -0.00028 -0.00048 -0.00042 -0.00026 -0.00046 -0.00040 -0.00024 -0.00044 0.00052 0.00038 0.00057 0.00034 0.00020 0.00039 -0.00117 -0.00120 -0.00126 -0.00098 -0.00101 -0.00107 0.00007 -0.00003 0.00007 0.00000 0.00010 0.00004 0.00012 0.00002 -0.00004 0.00001 -0.00002 -0.00010 -0.00006 0.00006 -0.00006 0.00004 0.00005 0.00003 0.00001 0.00000 -0.00004 -0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00011 0.00006 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00008 -0.00014 0.00000 -0.00010 -0.00006 -0.00003 0.00001 0.00024 -0.00006 0.00003 -0.00009 0.00005 -0.00003 0.00000 0.00003 0.00009 -0.00003 -0.00006 -0.00004 -0.00001 -0.00002 0.00004 0.00004 -0.00002 -0.00004 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0.00081 0.00038 0.00068 0.00050 -0.00031 -0.00026 0.00003 0.00008 0.00004 0.00003 -0.00001 0.00004 0.00003 -0.00001 0.00006 0.00005 0.00001 0.00036 0.00030 0.00037 0.00034 0.00028 0.00035 0.00027 0.00021 0.00028 -0.00072 -0.00059 -0.00069 -0.00093 -0.00080 -0.00090 -0.00077 -0.00064 -0.00074 -0.00048 -0.00025 -0.00054 -0.00045 -0.00022 -0.00051 -0.00043 -0.00020 -0.00049 0.00059 0.00041 0.00068 0.00054 0.00036 0.00064 -0.00155 -0.00159 -0.00168 -0.00150 -0.00154 -0.00164 2.76560 2.78175 2.81182 2.77919 2.76125 1.89084 2.80926 1.87220 2.95608 2.91002 2.93982 2.99121 2.90605 2.09074 2.08735 2.88712 2.59035 2.90405 2.09717 2.09182 2.90308 2.92617 2.09672 2.08254 2.08814 2.08866 2.89184 2.08978 2.08785 2.89849 2.87574 2.09229 2.08375 2.10919 2.09704 2.09271 2.08082 2.09069 2.09076 2.08120 2.08814 2.09159 2.08159 2.01780 2.02484 1.83148 1.90358 1.91657 1.86327 1.93359 1.95356 1.90259 1.89427 2.02232 1.88652 1.88452 1.85036 1.93083 1.88452 1.98630 2.14349 2.15339 1.95521 1.91214 1.89421 1.90310 1.93019 1.86687 1.90629 1.97925 1.82965 1.84145 1.97237 1.93797 1.96702 1.90392 1.94896 1.88967 1.90074 1.84892 1.94884 1.92122 1.86666 1.93652 1.92128 1.86623 1.92501 1.94072 1.94093 1.87835 1.91227 1.86456 2.13482 2.17701 1.97132 1.98356 1.91878 1.84277 1.92376 1.90399 1.88706 1.83944 1.94727 1.88986 1.98030 1.91842 1.88677 1.92774 1.94335 1.97682 1.87170 1.86465 1.87464 1.94239 1.94511 1.83733 1.91098 1.91869 1.90801 1.92880 1.94221 1.84541 1.91633 1.92214 1.90782 -1.10987 0.93829 3.05504 0.84871 -1.28994 2.92664 -1.02626 3.12365 1.00300 0.77983 -1.35407 2.85946 -1.28522 0.88030 2.91187 2.94936 -1.17719 0.89712 -0.85885 1.21376 -3.03490 -2.98009 -0.90748 1.12705 1.24373 -2.96684 -0.93231 0.86393 -2.28295 2.93014 -0.21673 -1.25734 1.87897 2.85598 0.74165 -1.29103 0.75836 -1.35597 2.89454 -1.34220 2.82665 0.79397 0.54353 -1.61930 2.59444 2.65441 0.49158 -1.57786 -1.49685 2.62351 0.55406 2.95065 -1.24691 0.89589 0.85829 2.94391 -1.19647 -1.18054 0.90508 3.04788 -0.94019 1.15923 -3.08631 2.20672 -1.97705 0.06060 -0.03234 3.10102 3.10346 -0.04637 -1.06277 1.01965 3.09519 1.05678 3.13919 -1.06846 3.10486 -1.09591 0.97963 -3.05250 1.07170 -0.94968 1.15643 -1.00256 -3.02394 -0.90881 -3.06780 1.19401 0.94840 3.09872 -1.12216 -1.15919 0.99113 3.05344 3.12122 -1.01164 1.05066 2.92928 0.79375 -1.32105 0.80939 -1.32614 2.84224 -1.21179 2.93587 0.82107 -2.33884 -0.26427 1.86821 0.81010 2.88467 -1.26604 -2.39755 1.80807 -0.30684 0.73649 -1.34108 2.82719 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.004679 0.000645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.243173e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 9 17 9 18 14 35 15 36 6 7 8 14 9 19 20 10 13 12 21 22 11 11 23 24 25 26 15 27 28 15 16 29 30 31 32 33 34 37 38 39 40 41 42 1.4635 1.4721 1.4879 1.4707 1.4611 1.0006 1.4865 0.9907 1.5643 1.5399 1.5557 1.5829 1.5378 1.1063 1.1046 1.5278 1.3707 1.5367 1.1098 1.1069 1.5363 1.5485 1.1095 1.102 1.105 1.1053 1.5303 1.1059 1.1049 1.5339 1.5217 1.1072 1.1027 1.1161 1.1097 1.1074 1.1011 1.1064 1.1064 1.1013 1.105 1.1068 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 9 9 14 15 6 6 6 7 7 8 5 5 5 9 9 19 5 5 10 5 5 5 12 12 21 1 1 1 2 2 6 7 7 7 11 11 23 9 9 9 10 10 25 8 8 8 15 15 27 7 7 15 3 3 3 5 5 29 4 4 4 12 12 13 13 13 13 32 32 33 1 1 1 37 37 38 2 2 2 40 40 41 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 35 36 7 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 17 17 17 9 9 9 18 18 18 9 9 9 35 35 35 36 36 36 7 7 7 8 8 8 14 14 14 6 6 8 8 14 14 6 6 6 7 7 7 14 14 14 6 6 6 7 7 7 8 8 8 5 5 5 19 19 19 20 20 20 5 5 5 13 13 13 5 5 10 10 5 5 5 21 21 21 22 22 22 1 1 1 2 2 2 6 6 6 7 7 7 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 7 7 7 16 16 16 7 7 7 15 15 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 9 9 9 17 17 17 9 9 9 18 18 18 14 14 14 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 2 6 11 37 38 39 1 6 11 40 41 42 5 29 30 12 13 31 9 19 20 9 19 20 9 19 20 10 13 10 13 10 13 12 21 22 12 21 22 12 21 22 3 29 30 3 29 30 3 29 30 1 2 11 1 2 11 1 2 11 11 23 24 11 23 24 15 16 15 16 15 27 28 15 27 28 15 27 28 10 25 26 10 25 26 10 25 26 9 25 26 9 25 26 9 25 26 4 13 31 4 13 31 4 13 31 4 12 31 4 12 31 32 33 34 32 33 -63.6014 53.7471 175.0367 48.6569 -73.8747 167.7154 -58.8052 178.9667 57.4608 44.6946 -77.5652 163.8512 -73.6075 50.4674 166.8673 168.9446 -67.4854 51.3628 -49.1815 69.5754 -173.8557 -170.7237 -51.9668 64.6021 71.2759 -169.9671 -53.3982 49.5079 -130.8127 167.9009 -12.4197 -72.0288 107.6506 163.6394 42.4985 -73.9678 43.4457 -77.6952 165.8386 -76.8929 161.9662 45.5 31.1276 -92.7984 148.6395 152.0715 28.1456 -90.4166 -85.7849 150.2891 31.727 169.0431 -71.4582 51.3088 49.1525 168.6512 -68.5817 -67.6626 51.8361 174.6032 -53.9089 66.3622 -176.8791 126.4137 -113.3151 3.4435 -1.8356 177.6898 177.8132 -2.6614 -60.8944 58.4198 177.3418 60.5465 179.8606 -61.2173 177.8919 -62.7939 56.1281 -174.9155 61.3867 -54.4338 66.239 -57.4588 -173.2793 -52.086 -175.7837 68.3958 54.3805 177.5777 -64.2553 -66.3634 56.8338 175.0009 178.8767 -57.9261 60.2409 167.863 45.4932 -75.6595 46.4004 -75.9695 162.8778 -69.4057 168.2245 47.0718 -134.0392 -15.165 107.0012 46.3844 165.2586 -72.5753 -137.2809 103.6857 -17.4843 42.2835 -76.7499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:16,17,18,10,12,8,11,6,14,13,7,15,5,9,3,4,1,2/E:(2,3)(17,18)/CRV:10.3,11.3/rA:42OOOOCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s6;s7;s9s10;s8;s7;s3s5;s4s12s13;s13;s1;s2;s6;s6;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319290 0.000000 4.714048 3.002158 0.000000 7.624647 7.057192 5.885211 0.000000 3.843859 3.060191 2.466885 4.189493 0.000000 2.475993 2.339830 2.858583 5.554063 1.548588 0.000000 4.187990 3.644160 3.759382 3.599429 1.524477 2.522071 0.000000 4.939685 4.425957 3.014483 3.692684 1.548906 2.492625 2.559972 0.000000 1.436870 1.435910 3.577100 6.444798 2.578384 1.529902 2.936058 3.889630 0.000000 3.700145 3.131311 4.290693 4.853038 2.548306 2.953746 1.509644 3.918695 2.523648 0.000000 2.315286 2.514208 4.574245 6.058337 3.014871 2.566584 2.528450 4.396512 1.532248 1.528808 0.000000 6.228835 5.580475 3.961484 2.328515 2.548653 3.847999 2.879888 1.524779 5.074874 4.368024 5.239145 0.000000 5.361736 4.988871 4.757973 2.453149 2.527034 3.653883 1.344812 2.890236 4.213623 2.502093 3.630697 2.544407 0.000000 4.534035 2.902016 1.433341 4.775405 1.558636 2.551303 2.486304 2.524970 3.166382 3.072461 3.717717 3.199387 3.465642 0.000000 6.286079 5.924764 4.993809 1.444583 2.988911 4.217131 2.506514 2.501753 5.180113 3.913803 4.908909 1.532567 1.518490 3.919180 0.000000 6.187858 5.962179 6.107712 2.862258 3.927447 4.901279 2.506674 4.377705 5.147646 2.984061 4.164173 3.866080 1.496952 4.738576 2.532208 0.000000 1.440674 2.836916 4.807988 8.479235 4.491765 2.978103 5.210551 5.343349 2.453379 4.946723 3.686198 6.786580 6.393788 5.044610 7.104567 7.386579 0.000000 2.851160 1.440892 4.200556 8.155064 4.380190 3.705611 4.673224 5.817957 2.453977 3.753620 3.015186 6.883535 5.990237 4.075472 7.097698 6.732523 3.397308 0.000000 2.600175 3.278090 3.834714 5.589713 2.189428 1.108840 2.870357 2.647925 2.145270 3.427688 2.894602 3.973395 3.737981 3.508186 4.163244 4.912506 3.075273 4.537688 0.000000 2.846276 2.468705 2.430715 6.213408 2.175969 1.109900 3.471383 2.749172 2.178358 3.937502 3.515277 4.229972 4.569259 2.719678 4.918184 5.902825 2.800810 3.865962 1.775556 0.000000 4.807286 4.819301 3.849007 4.089717 2.195038 2.571295 3.006054 1.106310 4.017500 4.308991 4.525340 2.164123 3.225729 3.468592 2.767684 4.613071 5.150531 6.214454 2.249180 2.864055 0.000000 5.288029 4.564520 2.550511 4.490385 2.175820 2.853411 3.481697 1.111145 4.294842 4.712384 5.085907 2.172143 3.934895 2.605159 3.472422 5.428418 5.423946 5.984127 3.156020 2.660312 1.770091 0.000000 4.122265 2.908301 3.957172 5.239950 2.844974 3.376763 2.141894 4.298376 2.845002 1.112930 2.173855 4.704081 3.149687 2.757101 4.469237 3.641986 5.256857 3.347912 4.109877 4.165868 4.900771 4.917195 0.000000 4.470851 4.141402 5.350507 4.901102 3.510070 3.968965 2.173055 4.724539 3.480578 1.112398 2.164208 4.926054 2.632244 4.061850 4.149771 2.499909 5.815851 4.550166 4.272128 4.999527 5.044821 5.617564 1.772186 0.000000 2.596245 2.760907 5.257740 6.969101 4.013123 3.516759 3.485860 5.455265 2.183610 2.183395 1.105407 6.270702 4.540931 4.463265 5.905599 4.854116 3.968982 2.688495 3.894131 4.338774 5.621297 6.091022 2.490400 2.516251 0.000000 2.453100 3.424240 5.340810 6.110791 3.462646 2.894541 2.859415 4.598242 2.156131 2.181276 1.110983 5.416191 3.692281 4.492567 4.897826 4.085649 3.835883 3.956609 2.784592 3.905281 4.473948 5.395461 3.097084 2.480803 1.761049 0.000000 6.672311 5.640903 3.711991 2.448599 2.831545 4.296758 3.147525 2.188821 5.390598 4.496682 5.546516 1.110302 2.904201 2.915439 2.168162 4.122309 7.239632 6.866816 4.666646 4.604271 3.098112 2.528138 4.577008 5.059107 6.490750 5.911355 0.000000 7.058438 6.520067 4.672831 2.636155 3.516343 4.654952 3.943957 2.183719 5.996439 5.445664 6.244392 1.106212 3.490387 4.139623 2.175923 4.690867 7.491109 7.868408 4.642623 4.896888 2.511133 2.511584 5.808694 5.976525 7.300971 6.336982 1.759703 0.000000 4.359479 2.440821 2.073599 5.337360 2.216082 2.920366 2.650698 3.497672 2.968653 2.658551 3.317304 4.101882 3.756747 1.105374 4.547353 4.792158 5.020923 3.325971 3.948917 3.217279 4.355936 3.685097 2.008312 3.615844 3.837515 4.270787 3.765462 5.112804 0.000000 5.607036 3.977660 2.005457 4.235618 2.214624 3.505508 2.878655 2.679544 4.223373 3.672414 4.597863 2.831205 3.485467 1.104569 3.673407 4.712677 6.126705 5.067252 4.341316 3.662891 3.762733 2.709786 3.304193 4.500321 5.346425 5.324318 2.198688 3.704701 1.812754 0.000000 6.439114 6.459699 5.721462 2.074858 3.575906 4.511288 3.132277 2.906411 5.522519 4.478369 5.242807 2.203941 2.164592 4.754201 1.115032 2.910221 7.224287 7.657321 4.175125 5.226044 2.730889 3.891613 5.213186 4.644520 6.270119 4.997719 3.094988 2.469047 5.408858 4.642162 0.000000 6.659530 6.743639 6.907072 3.027739 4.593833 5.439297 3.275632 4.807482 5.770895 3.833600 4.788209 4.244117 2.159423 5.600610 2.747784 1.097426 7.838892 7.553434 5.233828 6.449952 4.821597 5.898991 4.625732 3.315407 5.504170 4.467433 4.691966 4.887795 5.753937 5.587680 2.708206 0.000000 7.072193 6.565505 6.442112 2.671147 4.512650 5.673639 3.170313 4.905147 5.930186 3.617342 4.972567 4.130286 2.148034 5.039184 2.881948 1.100349 8.257289 7.284804 5.811003 6.610655 5.304272 5.876952 4.005319 3.102479 5.581776 5.043979 4.135923 4.908029 5.055098 4.797147 3.452346 1.782194 0.000000 5.802678 5.663187 6.322579 3.938319 4.191327 4.938377 2.669414 4.955355 4.850434 2.544042 3.626077 4.701943 2.170745 4.944926 3.491479 1.102112 7.112384 6.232807 4.995591 5.999250 5.174957 5.988957 3.228379 1.725368 4.123664 3.549954 4.923067 5.611973 4.771056 5.091984 3.839469 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1.536743 5.138712 4.417244 5.273148 0.000000 5.497336 5.027272 4.889098 2.497978 2.556947 3.690848 1.370727 2.891998 4.298662 2.552954 3.685452 2.561913 0.000000 4.629491 2.950422 1.461137 4.813884 1.582936 2.590456 2.542426 2.547875 3.257891 3.168796 3.815569 3.202644 3.527281 0.000000 6.436547 5.986081 5.207622 1.486533 3.025507 4.280586 2.545509 2.516863 5.281702 3.975161 4.976342 1.530295 1.533874 3.941772 0.000000 6.358218 6.028476 6.251173 2.890084 3.988968 4.959346 2.563463 4.396316 5.262876 3.078999 4.257849 3.902215 1.521741 4.855154 2.547334 0.000000 1.472054 2.963781 4.570981 8.600525 4.510812 2.980869 5.282216 5.324038 2.484155 5.015783 3.756386 6.798684 6.485578 5.067437 7.195717 7.524750 0.000000 2.932800 1.470687 3.978393 8.229381 4.450479 3.785659 4.702698 5.910970 2.509197 3.728291 3.034192 6.965401 6.040420 4.187033 7.174046 6.803152 3.570309 0.000000 2.635220 3.346296 3.857793 5.664121 2.178559 1.106342 2.836577 2.635881 2.127912 3.355888 2.794298 3.982722 3.719223 3.529955 4.201060 4.895320 3.118653 4.602058 0.000000 2.847579 2.587855 2.421812 6.284642 2.175680 1.104611 3.481515 2.742363 2.186790 3.938577 3.495650 4.232645 4.590104 2.743300 4.951966 5.949569 2.754030 4.005923 1.788396 0.000000 4.839133 4.895466 4.109909 4.144904 2.192642 2.585293 2.959571 1.109769 4.029304 4.259160 4.454386 2.169269 3.159800 3.498255 2.753577 4.539972 5.148799 6.298639 2.237766 2.885021 0.000000 5.281456 4.638433 2.905479 4.575223 2.177185 2.835461 3.494703 1.106941 4.305428 4.736774 5.068371 2.187080 3.948032 2.637728 3.484562 5.463183 5.333421 6.098052 3.118029 2.622153 1.781515 0.000000 4.144841 2.798018 3.848919 5.334832 2.865373 3.348396 2.161913 4.336050 2.829989 1.109549 2.169279 4.778362 3.217865 2.864152 4.542331 3.766928 5.273344 3.253714 4.032309 4.156993 4.878042 4.974736 0.000000 4.545756 4.084194 5.288417 4.995731 3.528401 3.953629 2.189066 4.738257 3.495074 1.102020 2.172240 4.984666 2.692436 4.149223 4.224283 2.618861 5.888204 4.481808 4.192444 4.990873 4.982851 5.639821 1.765557 0.000000 2.630045 2.767449 5.107629 7.061729 4.042579 3.492615 3.517705 5.459042 2.178669 2.200673 1.105007 6.314812 4.593513 4.589085 5.971527 4.944434 4.050000 2.697516 3.797701 4.336226 5.554877 6.093862 2.497241 2.510724 0.000000 2.523204 3.438525 5.198554 6.173508 3.419804 2.805803 2.851303 4.506405 2.138277 2.189696 1.105264 5.381146 3.706563 4.531397 4.920860 4.151065 3.900742 3.995519 2.611397 3.817834 4.307699 5.281581 3.089640 2.512465 1.775921 0.000000 6.731048 5.649944 3.969358 2.487573 2.817122 4.298145 3.152541 2.193963 5.430281 4.536962 5.572374 1.105866 2.915603 2.882233 2.142286 4.174143 7.219758 6.915986 4.648934 4.584412 3.100063 2.563121 4.649267 5.113681 6.534455 5.873750 0.000000 7.129694 6.579437 4.992035 2.712001 3.529613 4.681385 3.965146 2.193313 6.051167 5.487910 6.265242 1.104855 3.498050 4.137847 2.166755 4.707057 7.483090 7.956724 4.654886 4.894707 2.530521 2.520665 5.880113 6.028916 7.331186 6.282088 1.775179 0.000000 4.722566 2.769092 2.112887 5.076215 2.223249 3.117824 2.572319 3.459669 3.293684 2.721576 3.552785 3.922127 3.609683 1.107189 4.347206 4.692857 5.366784 3.708317 4.084194 3.462083 4.350380 3.712436 2.082040 3.613508 4.131952 4.433157 3.496990 4.942181 0.000000 5.682790 4.042019 2.053402 4.322643 2.205255 3.474335 3.033966 2.567321 4.320300 3.926187 4.780976 2.756137 3.649162 1.102682 3.704222 4.979817 6.064008 5.240156 4.280908 3.549505 3.659663 2.539550 3.629213 4.781618 5.585792 5.422541 2.129029 3.582433 1.789172 0.000000 6.597160 6.538410 5.935310 2.120519 3.608824 4.576930 3.164768 2.898212 5.624516 4.529173 5.300373 2.179665 2.159192 4.777027 1.116137 2.884331 7.328205 7.745167 4.221295 5.257670 2.692180 3.868800 5.272662 4.708243 6.320817 5.011686 3.060573 2.428381 5.254261 4.636452 0.000000 6.932203 6.881992 7.056467 2.931362 4.657423 5.540496 3.362977 4.778471 5.963934 4.003259 4.983647 4.187425 2.174223 5.693552 2.681651 1.109723 8.062447 7.711144 5.274204 6.517725 4.715063 5.868799 4.799120 3.538169 5.705562 4.658402 4.642215 4.788882 5.665188 5.762890 2.607998 0.000000 7.191347 6.558566 6.582850 2.767741 4.567671 5.715591 3.194302 4.972926 5.995765 3.636919 5.003440 4.238086 2.183719 5.132761 2.959072 1.107420 8.353551 7.264543 5.794897 6.651672 5.294142 5.970567 4.057114 3.123348 5.598809 5.061781 4.254464 5.019618 4.849733 5.098004 3.504687 1.785041 0.000000 5.966523 5.784323 6.485334 3.982175 4.284634 4.995351 2.759172 4.974917 4.981992 2.707284 3.741107 4.751836 2.202699 5.157869 3.502053 1.101119 7.257985 6.365431 4.929471 6.058521 5.059985 6.035990 3.460646 1.934374 4.247954 3.599239 5.024908 5.626328 4.842158 5.482376 3.765751 1.775391 1.779996 0.000000 3.802750 1.863207 1.000568 6.725350 2.790803 2.619688 3.905913 3.817468 2.792036 3.987339 3.933753 4.911220 5.148659 1.972328 5.700556 6.420384 3.848541 3.045332 3.704291 2.249671 4.492089 3.579968 3.574984 5.065358 4.455046 4.756826 4.740756 5.732891 2.265707 2.850331 6.373351 7.260343 6.821562 6.486604 0.000000 8.190323 7.664203 6.950632 0.990716 4.905937 6.206261 4.062517 4.524068 7.013283 5.184775 6.404524 3.267716 2.743355 5.579483 2.038021 2.606227 9.091498 8.692537 6.121498 6.943089 4.748931 5.415449 5.677399 5.041959 7.256968 6.319184 3.454333 3.548626 5.738132 5.187994 2.329764 2.379065 2.416229 3.690787 7.459207 0.000000 2.138594 2.588805 4.009931 8.794292 4.560871 3.182898 5.486789 5.438715 2.699745 5.212574 4.125937 6.902007 6.769914 4.765157 7.457429 7.889225 1.106351 3.155167 3.643791 2.713972 5.468025 5.290535 5.245232 6.169150 4.366222 4.525975 7.171442 7.606838 5.039175 5.750852 7.730522 8.529744 8.617020 7.670272 3.212401 9.367658 0.000000 2.140578 3.571323 4.585990 8.285588 4.338754 2.808768 5.259079 4.839712 2.888444 5.299801 4.172325 6.355691 6.344053 5.068817 6.842242 7.478751 1.106386 4.459791 2.701612 2.423368 4.519444 4.777789 5.676928 6.196350 4.693936 4.148139 6.886079 6.911213 5.574130 5.956902 6.868124 7.908747 8.352712 7.341319 4.063199 8.802393 1.806880 0.000000 2.057633 3.829206 5.630716 9.582343 5.563199 4.022836 6.223185 6.368591 3.368212 5.824374 4.429829 7.838747 7.401344 6.142416 8.162065 8.340357 1.101327 4.110847 4.027941 3.844304 6.110587 6.396552 6.105265 6.600841 4.527338 4.461005 8.294204 8.507846 6.377937 7.153928 8.227935 8.838814 9.203221 7.980893 4.861821 10.023117 1.807706 1.800939 0.000000 2.518870 2.126717 4.787335 8.908660 5.054141 4.105019 5.281650 6.455046 2.682131 4.257935 3.198348 7.613286 6.602433 5.044539 7.759409 7.307067 3.123666 1.105009 4.727904 4.318894 6.675242 6.662229 4.009520 4.928102 2.696595 3.952149 7.691739 8.572943 4.673816 6.131204 8.206046 8.133224 7.877073 6.777072 3.821634 9.319926 2.880166 4.150968 3.398569 0.000000 3.555341 2.137638 4.464512 7.988896 4.627636 4.237132 4.536671 6.167217 2.938180 3.326672 2.901089 7.033490 5.784934 4.353866 7.054057 6.340703 4.468565 1.106830 5.018831 4.671655 6.600677 6.500052 2.720415 3.880450 2.352099 3.925581 6.923222 8.085624 3.637930 5.349072 7.677051 7.301614 6.706295 5.811909 3.652970 8.369979 4.190249 5.320990 4.991895 1.809562 0.000000 3.791169 2.062725 3.977569 8.838203 5.036478 4.459206 5.462622 6.433747 3.391383 4.607227 4.079472 7.478050 6.803665 4.461654 7.845533 7.638216 4.100118 1.101535 5.373562 4.456136 6.925895 6.461615 3.968178 5.392234 3.784617 5.060197 7.311260 8.440505 3.984963 5.435008 8.490814 8.585728 8.013556 7.270708 3.041932 9.373938 3.413113 4.977767 4.614011 1.808958 1.801355 0.000000 0.7433526 0.2717732 0.2459019 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= 223 223 224 224 224 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11336 LenP2D= 36981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.39D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 224 224 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -847.258041581291 -847.361330322445 -0.103288741154 -847.623420911749 -0.262090589305 -847.631536001519 -0.008115089769 -847.637120750143 -0.005584748624 -847.637438352550 -0.000317602407 -847.637475904322 -0.000037551772 -847.637480901298 -0.000004996976 -847.637434416256 0.000046485041 -847.637434882324 -0.000000466068 -847.637434904812 -0.000000022488 -847.637435044749 -0.000000139937 -847.637435048862 -0.000000004113 -847.637435049141 -0.000000000279 -847.637435049207 -0.000000000066 -847.637435049191 0.000000000016 -847.637435049 16 8.443007874318e+02 -5.053412096128e+03 1.824864677633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.27585268e-01 1.21930060e+00 -3.92140972e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 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 -0.004729913 0.019250604 -0.010608544 0.008677916 -0.017700090 0.013060840 -0.010647892 -0.022010427 0.002467861 0.017737193 -0.007365177 0.013579018 0.004872996 -0.000690281 -0.003773595 0.000197311 0.000555074 -0.005475591 -0.014780840 -0.003984887 0.003085570 -0.002185379 -0.009159832 0.001067542 0.001530724 0.002919536 -0.013590999 0.003340187 0.011896104 0.009522002 0.001289070 0.003334205 -0.000792767 0.000666052 -0.003165605 -0.003361058 0.011802566 -0.000558247 -0.007987266 0.002432407 0.001649914 0.005217540 -0.002167340 -0.009607133 -0.000998987 -0.001027214 0.009536133 0.003862668 -0.003282322 0.003506691 -0.003925458 -0.002107026 -0.003491719 0.004792329 0.001776286 0.001815245 0.002468280 0.000306647 0.002899055 -0.000494247 -0.000311161 0.002490383 -0.001456703 -0.000967546 0.002754370 0.000268186 -0.001340751 0.002019228 -0.002052623 -0.005490755 -0.006201875 0.001121928 -0.001654354 -0.002126360 0.000806293 0.000154121 -0.004701409 0.002426577 -0.000749872 0.004723812 -0.002414665 -0.000084846 0.001690066 -0.001659130 0.004642495 0.001600109 0.000187892 0.001475236 0.005422583 -0.001927056 -0.004498799 -0.001758818 -0.001935869 0.005134991 0.001343315 -0.005759568 0.004216576 0.002219023 0.003025101 0.003759775 0.000332026 -0.001010137 -0.002297602 0.003149389 0.001034052 0.006166589 0.013483075 -0.003069576 -0.003403310 -0.006874561 0.003369741 -0.000322366 -0.008972685 -0.006014368 -0.005392812 -0.004984713 -0.003417229 -0.005223031 0.004121499 -0.001800706 -0.001930555 0.008032737 0.006788310 -0.005583454 0.002609646 0.005374414 0.022010427 0.006127606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.653392151757 -847.653399826565 -0.000007674808 -847.653399607127 0.000000219437 -847.653399909388 -0.000000302261 -847.653399910725 -0.000000001337 -847.653399911800 -0.000000001075 -847.653399911900 -0.000000000100 -847.653399911865 0.000000000035 -847.653399912 8 8.434539028639e+02 -5.017913124822e+03 1.807640937490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 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 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 -18.780364 -18.769783 -18.751724 -18.727572 -10.005609 -9.946089 -9.943995 -9.937079 -9.922240 -9.911684 -9.903782 -9.903171 -9.900235 -9.899974 -9.894951 -9.894221 -9.886329 -9.883502 -0.968641 -0.917234 -0.912612 -0.897507 -0.774308 -0.726606 -0.708470 -0.674568 -0.668370 -0.630489 -0.618997 -0.611318 -0.591744 -0.565605 -0.535562 -0.513978 -0.494719 -0.462714 -0.460418 -0.445638 -0.439266 -0.430041 -0.420120 -0.417645 -0.407278 -0.393586 -0.386754 -0.379190 -0.377081 -0.370989 -0.369774 -0.361562 -0.351807 -0.338818 -0.334743 -0.330958 -0.321167 -0.319780 -0.310976 -0.309488 -0.307331 -0.293430 -0.279162 -0.274963 -0.272049 -0.248311 -0.243903 -0.231607 -0.220784 -0.212793 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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 -18.78036 -18.76978 -18.75172 -18.72757 -10.00561 -9.94609 -9.94400 -9.93708 -9.92224 -9.91168 -9.90378 -9.90317 -9.90023 -9.89997 -9.89495 -9.89422 -9.88633 -9.88350 -0.96864 -0.91723 -0.91261 -0.89751 -0.77431 -0.72661 -0.70847 -0.67457 -0.66837 -0.63049 -0.61900 -0.61132 -0.59174 -0.56561 -0.53556 -0.51398 -0.49472 -0.46271 -0.46042 -0.44564 -0.43927 -0.43004 -0.42012 -0.41764 -0.40728 -0.39359 -0.38675 -0.37919 -0.37708 -0.37099 -0.36977 -0.36156 -0.35181 -0.33882 -0.33474 -0.33096 -0.32117 -0.31978 -0.31098 -0.30949 -0.30733 -0.29343 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13239 0.85931 0.94129 0.93024 1.11197 1.10121 1.19901 0.30955 0.31623 0.37695 1.13235 0.85943 0.93270 0.93104 1.17092 1.17276 1.07684 0.36944 0.41816 0.28499 1.13233 0.85949 0.94334 0.90762 0.98713 1.12314 1.33424 0.21331 0.40642 0.53923 1.13239 0.85942 0.94703 0.92600 1.05607 1.12411 1.24601 0.32099 0.36031 0.46752 1.17437 0.81377 0.71928 0.57899 0.85602 0.86022 0.85782 -0.03305 -0.07071 -0.06259 1.17425 0.81403 0.71774 0.69267 0.86691 0.91439 0.89735 0.10212 0.21039 0.25515 1.17442 0.81380 0.74255 0.45752 0.90615 0.87283 0.78173 -0.07944 -0.11083 0.18755 1.17428 0.81414 0.71974 0.66918 0.86032 0.91041 0.89259 0.07205 0.22309 0.17182 1.17467 0.81375 0.76079 0.46184 0.79387 0.92699 0.69412 0.01097 0.03212 -0.03926 1.17423 0.81413 0.71729 0.68949 0.87116 0.91226 0.89879 0.13240 0.18508 0.18504 1.17426 0.81412 0.72288 0.65101 0.88438 0.87188 0.91935 0.11496 0.13007 0.22039 1.17425 0.81416 0.72291 0.63124 0.87978 0.86658 0.92953 0.11542 0.12018 0.23720 1.17442 0.81384 0.74554 0.45241 0.90556 0.86949 0.78674 -0.03625 -0.10876 0.19994 1.17443 0.81407 0.73879 0.65825 0.83379 0.84699 0.89338 0.16932 0.16522 0.15905 1.17446 0.81399 0.73709 0.61162 0.75184 0.91018 0.87674 0.07009 0.11623 0.14760 1.17419 0.81429 0.72005 0.74334 0.92167 0.88986 0.91825 0.27436 0.18109 0.23275 1.17435 0.81430 0.74572 0.68430 0.89577 0.79569 0.94329 0.17666 0.11474 0.19110 1.17435 0.81430 0.74597 0.67815 0.83382 0.89341 0.90484 0.14151 0.16772 0.17155 0.51098 0.25708 0.50987 0.22272 0.51481 0.28757 0.51263 0.24811 0.51107 0.27090 0.51692 0.26350 0.51437 0.25294 0.51024 0.24968 0.51119 0.26251 0.51395 0.26381 0.51900 0.28357 0.51984 0.25392 0.51593 0.28167 0.51010 0.26992 0.50645 0.24245 0.51316 0.25498 0.46903 0.16104 0.49152 0.16678 0.51111 0.26184 0.51444 0.26195 0.51374 0.25636 0.50960 0.24725 0.51414 0.26874 0.51350 0.25557 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 O O O O 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 -0.278145 -0.348622 -0.446234 -0.439855 0.305892 -0.644999 0.253719 -0.507629 0.370140 -0.579864 -0.503294 -0.491257 0.197056 -0.453278 -0.209826 -0.869841 -0.535926 -0.525607 0.231945 0.267410 0.197625 0.239264 0.218026 0.219584 0.232689 0.240081 0.226296 0.222243 0.197429 0.226244 0.202400 0.219975 0.251104 0.231860 0.369934 0.341696 0.227053 0.223606 0.229905 0.243152 0.217115 0.230936 0.00000 -7.31606755e-01 1.34213789e+00 -6.07657527e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8596 3.4114 -1.5445 4.1810 -103.6187 -113.5129 -109.0752 7.2171 -7.1796 8.6884 5.1169 -4.7773 -0.3396 7.2171 -7.1796 8.6884 -57.4942 29.6281 -0.7728 22.1323 22.0438 -11.0065 -5.3444 2.2591 -12.1038 -17.3551 -4048.7791 -1386.1945 -767.7964 181.9728 -92.2405 -89.6214 46.1885 10.1787 17.4791 -866.0418 -773.4426 -373.0207 31.5870 13.0036 -17.2339 0 -847.6533999 7.065E-9 1.82E-5 3.8043013,-3.5518115,-0.2524898,5.3657429,-5.3378563,6.4596073 C01 [X(C14H24O4)] -0.7316068 1.3421379 -0.6076575 @ -0.000024775 0.000013121 -0.000036803 0.000011144 -0.000006272 -0.000021570 0.000015018 -0.000076549 -0.000000115 0.000015212 0.000004377 0.000003897 0.000023392 -0.000002220 0.000058117 -0.000033069 -0.000007215 0.000002564 -0.000006244 -0.000018625 0.000029094 -0.000012409 -0.000008337 -0.000006476 0.000038537 -0.000006288 0.000029968 -0.000010390 -0.000018519 -0.000019614 -0.000008867 -0.000025232 0.000008355 0.000025229 0.000001142 0.000002074 0.000028919 0.000006665 0.000009823 0.000041257 0.000038084 -0.000060896 -0.000051166 0.000018061 -0.000031345 0.000021808 -0.000009068 0.000002387 0.000007464 -0.000015793 0.000004238 -0.000024133 0.000010641 0.000017913 0.000013907 0.000012889 -0.000014223 0.000004786 0.000019874 -0.000002824 -0.000004383 0.000008071 -0.000011036 -0.000000140 0.000002976 -0.000011145 0.000009983 0.000008293 -0.000000914 -0.000013457 0.000010400 0.000000984 0.000006454 -0.000001100 0.000006771 -0.000000386 0.000009106 0.000002453 0.000002406 -0.000003109 -0.000004203 -0.000004115 0.000010543 0.000002087 -0.000007841 -0.000010878 0.000013562 -0.000007776 -0.000005333 -0.000003351 0.000010168 0.000003125 -0.000002744 -0.000002825 0.000008779 0.000014852 -0.000006672 0.000002149 0.000007318 -0.000002341 0.000008149 -0.000002848 -0.000046553 0.000032992 0.000002195 -0.000003903 0.000007660 0.000013590 -0.000004420 0.000004109 -0.000005177 -0.000001510 0.000010343 -0.000008264 -0.000003122 -0.000000655 -0.000000891 0.000008155 -0.000015317 0.000004958 -0.000004764 -0.000016286 0.000007407 0.000001421 -0.000004754 -0.000000165 232.1473999999999 AuxInfo=1/0/N:16,17,18,10,12,8,11,6,14,13,7,15,5,9,3,4,1,2/E:(2,3)(17,18)/CRV:10.3,11.3/rA:42OOOOCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s6;s7;s9s10;s8;s7;s3s5;s4s12s13;s13;s1;s2;s6;s6;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000278201 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:16,17,18,10,12,8,11,6,14,13,7,15,5,9,3,4,1,2/E:(2,3)(17,18)/CRV:10.3,11.3/rA:42OOOOCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s6;s7;s9s10;s8;s7;s3s5;s4s12s13;s13;s1;s2;s6;s6;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2347.inp" -scrdir="/scratch/" chk=000278201-Freq.chk nprocshared=4 mem=3GB #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 000278201 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 16 16 16 16 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 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 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 (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| 0.000351 0.000065 0.028044 0.006872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.013563e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1519.1648727093 228 528 228 70 70 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 42 42 42 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 0 232.1473999999999 AuxInfo=1/0/N:16,17,18,10,12,8,11,6,14,13,7,15,5,9,3,4,1,2/E:(2,3)(17,18)/CRV:10.3,11.3/rA:42OOOOCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s6;s7;s9s10;s8;s7;s3s5;s4s12s13;s13;s1;s2;s6;s6;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406147 0.000000 4.536915 2.745563 0.000000 7.804034 7.121418 6.140664 0.000000 3.917434 3.099649 2.548878 4.257651 0.000000 2.508897 2.408760 2.828718 5.649236 1.564312 0.000000 4.298076 3.656667 3.806083 3.659831 1.539909 2.540016 0.000000 4.985632 4.492184 3.282153 3.769901 1.555696 2.504162 2.565335 0.000000 1.463451 1.487913 3.422301 6.571572 2.628928 1.537845 2.999279 3.924999 0.000000 3.780207 3.096655 4.226647 4.934074 2.569885 2.943977 1.527775 3.933864 2.552085 0.000000 2.377554 2.521993 4.446725 6.153877 3.032796 2.534120 2.560627 4.388208 1.536266 1.548481 0.000000 6.315130 5.632870 4.239047 2.399904 2.564185 3.878204 2.905835 1.536743 5.138713 4.417244 5.273148 0.000000 5.497336 5.027272 4.889098 2.497978 2.556948 3.690849 1.370727 2.891998 4.298662 2.552953 3.685452 2.561913 0.000000 4.629491 2.950423 1.461137 4.813884 1.582937 2.590456 2.542426 2.547875 3.257891 3.168796 3.815569 3.202645 3.527280 0.000000 6.436548 5.986081 5.207622 1.486533 3.025508 4.280587 2.545510 2.516863 5.281703 3.975161 4.976343 1.530295 1.533875 3.941772 0.000000 6.358218 6.028476 6.251173 2.890085 3.988968 4.959346 2.563463 4.396316 5.262876 3.078998 4.257849 3.902216 1.521741 4.855154 2.547335 0.000000 1.472055 2.963781 4.570980 8.600525 4.510811 2.980869 5.282216 5.324038 2.484155 5.015784 3.756387 6.798684 6.485578 5.067438 7.195717 7.524751 0.000000 2.932801 1.470687 3.978393 8.229381 4.450479 3.785658 4.702698 5.910970 2.509197 3.728292 3.034192 6.965401 6.040420 4.187033 7.174046 6.803152 3.570309 0.000000 2.635220 3.346296 3.857792 5.664121 2.178559 1.106342 2.836577 2.635881 2.127912 3.355888 2.794298 3.982722 3.719223 3.529955 4.201061 4.895320 3.118653 4.602058 0.000000 2.847579 2.587855 2.421811 6.284642 2.175680 1.104611 3.481515 2.742364 2.186790 3.938577 3.495650 4.232646 4.590105 2.743300 4.951967 5.949569 2.754030 4.005923 1.788396 0.000000 4.839133 4.895465 4.109909 4.144904 2.192642 2.585293 2.959570 1.109769 4.029305 4.259159 4.454386 2.169269 3.159800 3.498254 2.753578 4.539972 5.148799 6.298639 2.237765 2.885021 0.000000 5.281456 4.638434 2.905479 4.575223 2.177186 2.835462 3.494703 1.106941 4.305429 4.736774 5.068371 2.187081 3.948033 2.637728 3.484563 5.463184 5.333421 6.098053 3.118030 2.622154 1.781515 0.000000 4.144842 2.798018 3.848920 5.334832 2.865374 3.348397 2.161913 4.336051 2.829989 1.109549 2.169279 4.778363 3.217865 2.864152 4.542331 3.766927 5.273345 3.253715 4.032309 4.156994 4.878042 4.974737 0.000000 4.545755 4.084194 5.288417 4.995731 3.528401 3.953629 2.189065 4.738257 3.495074 1.102020 2.172241 4.984666 2.692436 4.149222 4.224283 2.618861 5.888204 4.481809 4.192444 4.990873 4.982851 5.639821 1.765557 0.000000 2.630044 2.767449 5.107629 7.061729 4.042578 3.492614 3.517705 5.459041 2.178668 2.200674 1.105007 6.314812 4.593513 4.589085 5.971527 4.944434 4.050000 2.697516 3.797701 4.336226 5.554877 6.093862 2.497242 2.510724 0.000000 2.523204 3.438524 5.198554 6.173509 3.419804 2.805803 2.851303 4.506405 2.138277 2.189696 1.105264 5.381147 3.706564 4.531397 4.920861 4.151065 3.900742 3.995519 2.611398 3.817835 4.307699 5.281582 3.089640 2.512465 1.775921 0.000000 6.731049 5.649944 3.969359 2.487572 2.817123 4.298146 3.152542 2.193963 5.430282 4.536963 5.572375 1.105866 2.915603 2.882233 2.142286 4.174143 7.219759 6.915986 4.648934 4.584413 3.100063 2.563121 4.649268 5.113681 6.534455 5.873750 0.000000 7.129694 6.579437 4.992035 2.712001 3.529614 4.681385 3.965146 2.193313 6.051168 5.487910 6.265242 1.104855 3.498050 4.137848 2.166754 4.707058 7.483091 7.956724 4.654886 4.894707 2.530521 2.520665 5.880114 6.028916 7.331186 6.282089 1.775179 0.000000 4.722566 2.769092 2.112887 5.076215 2.223249 3.117824 2.572319 3.459668 3.293683 2.721576 3.552785 3.922127 3.609683 1.107189 4.347206 4.692857 5.366784 3.708317 4.084194 3.462083 4.350379 3.712436 2.082040 3.613508 4.131952 4.433157 3.496990 4.942181 0.000000 5.682790 4.042019 2.053402 4.322642 2.205255 3.474335 3.033966 2.567321 4.320300 3.926187 4.780976 2.756137 3.649162 1.102682 3.704222 4.979818 6.064008 5.240156 4.280907 3.549505 3.659663 2.539550 3.629213 4.781618 5.585791 5.422541 2.129029 3.582433 1.789172 0.000000 6.597159 6.538410 5.935310 2.120520 3.608824 4.576930 3.164768 2.898212 5.624517 4.529173 5.300374 2.179665 2.159193 4.777027 1.116137 2.884332 7.328205 7.745168 4.221295 5.257671 2.692180 3.868800 5.272663 4.708244 6.320817 5.011687 3.060573 2.428380 5.254261 4.636452 0.000000 6.932203 6.881992 7.056466 2.931362 4.657423 5.540496 3.362977 4.778471 5.963934 4.003259 4.983648 4.187424 2.174223 5.693552 2.681650 1.109724 8.062448 7.711144 5.274204 6.517725 4.715062 5.868799 4.799120 3.538169 5.705562 4.658402 4.642215 4.788881 5.665188 5.762890 2.607998 0.000000 7.191347 6.558566 6.582850 2.767741 4.567671 5.715592 3.194303 4.972926 5.995765 3.636919 5.003440 4.238086 2.183718 5.132761 2.959072 1.107420 8.353552 7.264544 5.794897 6.651672 5.294141 5.970567 4.057115 3.123348 5.598810 5.061781 4.254464 5.019618 4.849733 5.098004 3.504688 1.785041 0.000000 5.966523 5.784323 6.485334 3.982175 4.284634 4.995352 2.759173 4.974918 4.981992 2.707284 3.741107 4.751837 2.202700 5.157869 3.502054 1.101119 7.257985 6.365431 4.929471 6.058522 5.059985 6.035990 3.460646 1.934374 4.247954 3.599240 5.024908 5.626328 4.842158 5.482376 3.765753 1.775391 1.779996 0.000000 3.802750 1.863207 1.000567 6.725349 2.790803 2.619687 3.905913 3.817467 2.792036 3.987340 3.933753 4.911220 5.148659 1.972329 5.700556 6.420384 3.848541 3.045333 3.704290 2.249670 4.492088 3.579968 3.574984 5.065358 4.455046 4.756826 4.740756 5.732891 2.265707 2.850331 6.373351 7.260343 6.821562 6.486604 0.000000 8.190323 7.664203 6.950633 0.990717 4.905938 6.206262 4.062518 4.524069 7.013284 5.184775 6.404525 3.267716 2.743355 5.579483 2.038021 2.606228 9.091499 8.692537 6.121498 6.943090 4.748932 5.415450 5.677399 5.041959 7.256968 6.319184 3.454333 3.548626 5.738132 5.187995 2.329765 2.379065 2.416228 3.690787 7.459207 0.000000 2.138594 2.588805 4.009931 8.794292 4.560870 3.182897 5.486789 5.438715 2.699745 5.212574 4.125937 6.902007 6.769914 4.765157 7.457429 7.889224 1.106351 3.155167 3.643791 2.713971 5.468024 5.290536 5.245233 6.169150 4.366222 4.525975 7.171442 7.606838 5.039175 5.750851 7.730522 8.529744 8.617020 7.670272 3.212401 9.367658 0.000000 2.140578 3.571323 4.585990 8.285588 4.338754 2.808768 5.259078 4.839712 2.888445 5.299801 4.172324 6.355692 6.344053 5.068817 6.842242 7.478751 1.106386 4.459791 2.701612 2.423368 4.519444 4.777789 5.676928 6.196350 4.693936 4.148139 6.886080 6.911214 5.574130 5.956901 6.868124 7.908746 8.352712 7.341320 4.063199 8.802393 1.806880 0.000000 2.057633 3.829206 5.630716 9.582343 5.563198 4.022835 6.223185 6.368591 3.368212 5.824374 4.429829 7.838747 7.401344 6.142416 8.162066 8.340356 1.101326 4.110847 4.027941 3.844303 6.110587 6.396552 6.105265 6.600841 4.527337 4.461005 8.294204 8.507846 6.377937 7.153927 8.227935 8.838814 9.203221 7.980893 4.861821 10.023118 1.807705 1.800939 0.000000 2.518871 2.126717 4.787335 8.908659 5.054141 4.105018 5.281650 6.455046 2.682131 4.257936 3.198348 7.613286 6.602433 5.044538 7.759409 7.307067 3.123666 1.105008 4.727904 4.318893 6.675242 6.662229 4.009520 4.928102 2.696595 3.952149 7.691739 8.572943 4.673816 6.131204 8.206046 8.133224 7.877073 6.777072 3.821634 9.319926 2.880167 4.150967 3.398569 0.000000 3.555342 2.137637 4.464512 7.988896 4.627636 4.237132 4.536671 6.167217 2.938180 3.326672 2.901088 7.033490 5.784934 4.353866 7.054057 6.340702 4.468565 1.106831 5.018831 4.671655 6.600677 6.500052 2.720414 3.880450 2.352099 3.925580 6.923222 8.085624 3.637930 5.349072 7.677051 7.301613 6.706296 5.811909 3.652970 8.369979 4.190249 5.320990 4.991895 1.809562 0.000000 3.791170 2.062725 3.977569 8.838203 5.036478 4.459205 5.462622 6.433747 3.391382 4.607228 4.079472 7.478051 6.803665 4.461654 7.845534 7.638216 4.100118 1.101535 5.373562 4.456135 6.925895 6.461615 3.968178 5.392235 3.784617 5.060197 7.311260 8.440506 3.984964 5.435008 8.490814 8.585728 8.013557 7.270708 3.041932 9.373939 3.413113 4.977767 4.614010 1.808958 1.801356 0.000000 C14H24O4 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 0 232.1473999999999 AuxInfo=1/0/N:16,17,18,10,12,8,11,6,14,13,7,15,5,9,3,4,1,2/E:(2,3)(17,18)/CRV:10.3,11.3/rA:42OOOOCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s2s6;s7;s9s10;s8;s7;s3s5;s4s12s13;s13;s1;s2;s6;s6;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s3;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7433526 0.2717732 0.2459019 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= 12246 NPrTT= 61176 LenC2= 11336 LenP2D= 36981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.39D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 223 223 223 223 224 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -847.294072517310 -847.389028210657 -0.094955693347 -847.636098909855 -0.247070699198 -847.646905013297 -0.010806103442 -847.653045069202 -0.006140055906 -847.653308472572 -0.000263403369 -847.653349133096 -0.000040660524 -847.653355376114 -0.000006243019 -847.653414998608 -0.000059622493 -847.653415289404 -0.000000290797 -847.653415435732 -0.000000146327 -847.653415548586 -0.000000112854 -847.653415555200 -0.000000006614 -847.653415555720 -0.000000000521 -847.653415555795 -0.000000000075 -847.653415555812 -0.000000000017 -847.653415556 16 8.434537759901e+02 -5.017913083220e+03 1.807641018965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 402653184 MDV= 61700808 LenX= 61700808 LenY= 61648383 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791227. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 2.31D+02 7.49D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 6.21D+01 2.16D+00. 126 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.10D-01 2.45D-02. 126 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 2.26D-05 3.41D-04. 61 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.37D-09 3.28D-06. 3 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 9.95D-14 2.88D-08. 1 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.11D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 569 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.420 7.042 150.148 -3.599 3.433 133.825 310.788 15.726 248.321 -10.407 -3.851 232.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3746.700S 2018-03-25T17:39:07.000+02:00 -18.78035 -18.76980 -18.75172 -18.72757 -10.00561 -9.94609 -9.94399 -9.93708 -9.92223 -9.91168 -9.90378 -9.90317 -9.90023 -9.89998 -9.89494 -9.89422 -9.88634 -9.88351 -0.96864 -0.91724 -0.91261 -0.89751 -0.77431 -0.72661 -0.70847 -0.67457 -0.66837 -0.63049 -0.61900 -0.61132 -0.59174 -0.56560 -0.53556 -0.51398 -0.49472 -0.46271 -0.46042 -0.44564 -0.43926 -0.43004 -0.42012 -0.41764 -0.40728 -0.39359 -0.38675 -0.37919 -0.37708 -0.37099 -0.36977 -0.36156 -0.35181 -0.33882 -0.33474 -0.33096 -0.32117 -0.31978 -0.31097 -0.30949 -0.30733 -0.29343 -0.27916 -0.27496 -0.27205 -0.24831 -0.24390 -0.23160 -0.22078 -0.21279 -0.20893 -0.18709 -0.01853 0.03849 0.04275 0.05397 0.07557 0.08536 0.09120 0.09515 0.10503 0.10536 0.11051 0.11643 0.12037 0.12496 0.12789 0.13133 0.13813 0.14405 0.14487 0.14799 0.16010 0.16061 0.16664 0.16972 0.17025 0.17415 0.17690 0.18026 0.18350 0.19870 0.20086 0.20835 0.21208 0.21969 0.22217 0.22886 0.23151 0.23636 0.24408 0.25287 0.25690 0.26822 0.27263 0.27858 0.29185 0.29887 0.30441 0.30790 0.31393 0.31929 0.32829 0.33361 0.33761 0.34644 0.35141 0.35884 0.36526 0.37650 0.37791 0.40021 0.40348 0.42209 0.42909 0.43273 0.44609 0.45491 0.46325 0.47759 0.48870 0.49624 0.50546 0.51513 0.52642 0.53311 0.54854 0.55482 0.57090 0.57738 0.58655 0.59826 0.61585 0.65235 0.66064 0.68398 0.70600 0.71688 0.76341 0.78629 0.80332 0.82108 0.83702 0.84126 0.85579 0.86111 0.89040 0.89792 0.91591 0.92728 0.93449 0.95220 0.96732 0.97366 0.99709 0.99796 1.01764 1.02834 1.03230 1.03558 1.05249 1.06523 1.07605 1.08444 1.09254 1.10024 1.10925 1.12173 1.13195 1.13850 1.14808 1.16815 1.17482 1.18952 1.20892 1.23542 1.25234 1.25835 1.27641 1.28165 1.29723 1.31834 1.35900 1.36378 1.40334 1.43037 1.47272 1.54356 1.71379 1.76227 1.79355 1.84513 22.39868 22.50689 22.52140 22.57096 22.57774 22.59389 22.63084 22.64172 22.65754 22.67325 22.69365 22.69945 22.77208 22.81689 41.52088 41.55402 41.55978 41.59083 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 O O O O 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 -0.278153 -0.348671 -0.446243 -0.439869 0.305969 -0.644942 0.253520 -0.507891 0.370333 -0.579820 -0.503488 -0.491235 0.197345 -0.453236 -0.209959 -0.869827 -0.535961 -0.525631 0.231942 0.267397 0.197694 0.239289 0.218035 0.219591 0.232709 0.240102 0.226311 0.222261 0.197417 0.226230 0.202434 0.219965 0.251070 0.231849 0.369943 0.341695 0.227095 0.223621 0.229909 0.243142 0.217112 0.230944 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 O O O O C C C C C C C C C C C C C C -0.278153 -0.348671 -0.076300 -0.098173 0.305969 -0.145602 0.253520 -0.070907 0.370333 -0.142193 -0.030677 -0.042663 0.197345 -0.029589 -0.007526 -0.166943 0.144664 0.165567 0.00000 -6.60023983e-01 1.38430924e+00 -5.94947137e-01 2.03420022e+02 7.04219391e+00 1.50148216e+02 -3.59923266e+00 3.43326299e+00 1.33825294e+02 -18.7205 -9.8782 -0.0004 0.0005 0.0006 11.8416 46.2189 73.6224 88.6830 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.2146 73.5884 88.6772 98.7040 110.2400 127.6163 141.3556 161.4622 178.6388 190.1851 198.2400 216.9148 241.5049 248.9434 275.1318 295.7363 306.2949 311.6726 315.3220 333.0500 339.2698 350.8868 385.8564 403.2977 439.5540 468.6584 488.7769 496.4354 528.7536 571.3404 591.5780 594.5104 662.2360 674.4004 689.5652 745.7192 795.0819 795.9427 830.2857 863.5346 883.1026 907.5396 920.3003 960.3123 961.5523 968.6216 987.8624 1003.7922 1006.4533 1017.7412 1027.8669 1033.6050 1056.3625 1072.9375 1093.7677 1108.4815 1110.6930 1115.1450 1131.1385 1134.1456 1145.4038 1156.9153 1172.7809 1183.0803 1199.5011 1219.9169 1223.4007 1248.7204 1263.5020 1277.4590 1292.1719 1294.9440 1314.3270 1332.0182 1338.2310 1345.2644 1354.6012 1360.5234 1378.7470 1392.2057 1394.0086 1419.8260 1428.2193 1447.0604 1454.2868 1458.3534 1466.1408 1469.0480 1472.3600 1472.8100 1474.8985 1475.8471 1481.8649 1486.8607 1489.4210 1665.4307 2898.6475 2956.8780 2967.0713 2967.9542 2969.4981 2972.0164 2989.3931 2999.5972 3005.9882 3012.8240 3027.0468 3033.9261 3058.1051 3063.7225 3064.6529 3065.1297 3067.8562 3070.7137 3072.4295 3092.7677 3108.5086 3109.5802 3383.9331 3561.9117 4.0740 3.3912 3.3609 2.9358 2.7433 2.8721 4.1783 1.3056 1.1426 1.2470 3.5679 2.2266 3.1222 2.4369 2.4393 1.8209 3.5310 2.1155 2.1995 2.4764 3.6768 3.3384 2.2271 2.9286 3.3710 3.1129 3.1382 3.4509 3.3640 3.0664 3.9354 2.9127 3.2980 3.8997 2.9134 1.1702 2.5073 2.4256 2.1769 2.1536 2.5881 1.8433 3.8403 2.8735 1.8607 3.7410 5.3174 2.7611 2.7866 2.6310 1.6709 2.0412 2.8277 1.7342 1.7021 2.1244 1.3173 1.2780 1.5277 2.5999 1.4167 1.5318 1.7743 1.9678 1.7408 1.4419 1.3065 1.3271 1.9066 1.5719 1.7998 1.2832 1.3776 1.6982 1.5992 1.5015 1.5340 1.2445 1.7188 1.2541 1.1855 1.1272 1.1396 1.0801 1.0769 1.0713 1.0779 1.0706 1.0803 1.0688 1.0807 1.0569 1.0556 1.0550 1.0726 8.1874 1.0825 1.0415 1.0617 1.0323 1.0318 1.0685 1.0625 1.0593 1.0624 1.0604 1.0955 1.0971 1.1030 1.1013 1.1019 1.1017 1.0931 1.1004 1.0999 1.0929 1.1014 1.1025 1.0655 1.0660 0.0051 0.0108 0.0156 0.0169 0.0196 0.0276 0.0492 0.0201 0.0215 0.0266 0.0826 0.0617 0.1073 0.0890 0.1088 0.0938 0.1952 0.1211 0.1288 0.1618 0.2494 0.2422 0.1954 0.2806 0.3837 0.4028 0.4417 0.5011 0.5541 0.5897 0.8114 0.6065 0.8522 1.0450 0.8162 0.3834 0.9339 0.9054 0.8842 0.9462 1.1892 0.8945 1.9163 1.5613 1.0136 2.0680 3.0573 1.6391 1.6631 1.6056 1.0401 1.2848 1.8591 1.1763 1.1998 1.5380 0.9574 0.9364 1.1517 1.9703 1.0951 1.2079 1.4379 1.6228 1.4757 1.2643 1.1521 1.2192 1.7934 1.5114 1.7705 1.2678 1.4021 1.7752 1.6874 1.6010 1.6585 1.3573 1.9250 1.4322 1.3573 1.3388 1.3696 1.3326 1.3420 1.3424 1.3651 1.3613 1.3798 1.3660 1.3851 1.3563 1.3657 1.3742 1.4019 13.3798 5.3587 5.3653 5.5069 5.3577 5.3606 5.5606 5.5944 5.6156 5.6563 5.6711 5.9143 5.9499 6.0777 6.0907 6.0977 6.0985 6.0617 6.1133 6.1175 6.1590 6.2703 6.2812 7.1889 7.9683 0.6863 0.1220 1.0819 1.6310 3.3013 0.5831 1.4665 1.3290 6.4412 4.3764 6.1257 10.2784 15.7142 6.7690 20.2592 77.3650 20.6678 21.9482 5.5075 6.2076 13.2546 7.7645 0.7815 5.1651 1.2636 15.2796 1.9945 2.3546 2.8933 3.5392 1.1523 2.7153 2.1037 14.6356 12.1751 101.3755 15.8439 37.0843 4.8688 21.4659 39.5414 15.2774 10.2989 80.1142 18.1155 83.2934 88.5140 43.0285 51.8670 50.4985 7.2330 2.5945 122.0759 2.6980 6.9196 25.8119 1.3375 0.3540 4.1541 13.1023 9.6220 4.8753 5.8566 5.2285 7.7787 39.1237 15.3125 13.2585 2.2942 12.2999 4.8264 8.5161 2.9421 20.4334 14.3511 2.4850 17.0303 4.6431 4.9241 14.1954 36.4301 6.9068 8.3366 4.3310 2.7761 10.6970 15.6062 2.3586 16.7482 18.6333 5.2779 12.2950 8.9898 10.7687 13.6811 1.1780 50.6549 54.7999 19.5242 88.9304 37.0420 9.2745 61.4183 15.1595 21.7711 27.6494 20.4935 27.1433 30.3539 59.5528 7.6725 51.6465 31.6181 24.8040 31.9100 29.5003 30.6666 14.7555 157.1936 4.6095 8 8 8 8 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 -0.08 -0.06 0.03 0.06 0.03 0.03 0.05 0.01 -0.05 -0.06 -0.08 0.25 0.00 0.03 -0.09 -0.03 0.00 -0.05 -0.01 0.03 -0.08 0.00 0.06 -0.12 -0.02 -0.01 -0.03 -0.01 0.04 -0.12 -0.03 0.00 -0.11 -0.01 0.00 -0.08 0.01 0.00 0.01 0.04 0.02 -0.08 0.04 0.00 0.08 0.03 -0.01 0.08 -0.10 -0.08 0.14 0.11 0.05 0.07 -0.07 -0.02 -0.06 -0.01 -0.01 -0.01 0.02 0.12 -0.10 -0.02 0.05 -0.19 0.00 0.08 -0.10 -0.02 0.05 -0.17 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