Gaussian 09 GINC-KIMIK2030 CBGUSER 000117426 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.14559999999983 0 1 AuxInfo=1/0/N:21,18,19,16,17,14,20,12,8,10,9,11,15,13,7,6,5,1,4,2,3/E:(2,3)(4,5)/CRV:7.3,15.1/rA:43OOOOOOO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s5s8s9;s1s3s9;s4s8;s2s3;s6s12;s4s6;s13;s13;s15;s15;s5s7;s20;s8;s9;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9416.inp" -scrdir="/scratch/" chk=000117426.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117426 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 8 11 9 13 11 13 12 15 10 20 14 15 20 10 12 22 10 11 23 24 25 14 26 16 17 27 28 18 19 29 30 31 32 33 34 35 36 37 38 39 40 21 41 42 43 1.4406 1.4374 1.4272 1.4327 1.4229 1.4327 1.4303 1.4372 1.4211 1.3678 1.4283 1.4372 1.2235 1.5266 1.5178 1.0981 1.5082 1.5096 1.0921 1.0961 1.0943 1.5094 1.0973 1.5226 1.5244 1.0932 1.0958 1.5234 1.5234 1.095 1.0951 1.0959 1.0961 1.0951 1.095 1.0949 1.095 1.096 1.0961 1.0949 1.095 1.4986 1.0928 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 8 9 11 12 10 14 1 1 1 10 10 12 2 2 2 10 10 11 5 5 5 8 8 9 1 1 1 3 3 9 4 4 4 8 8 14 2 2 2 3 3 16 6 6 6 12 12 27 4 4 4 6 6 18 13 13 13 29 29 30 13 13 13 32 32 33 15 15 15 35 35 36 15 15 15 38 38 39 5 5 7 20 20 20 41 41 42 1 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 11 13 13 15 20 15 10 12 22 12 22 22 10 11 23 11 23 23 8 9 24 9 24 24 3 9 25 9 25 25 8 14 26 14 26 26 3 16 17 16 17 17 12 27 28 27 28 28 6 18 19 18 19 19 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 7 21 21 41 42 43 42 43 43 108.7075 105.4375 105.9397 104.642 115.8214 104.6477 106.024 109.2981 106.8993 115.4656 108.8348 109.9294 110.8066 104.2696 108.108 103.4365 118.1301 111.1999 110.8758 109.4447 109.8456 101.6677 110.5147 114.2605 113.0577 107.3507 107.6907 105.4638 110.1116 113.2356 110.5759 103.0272 108.318 113.9597 111.7543 108.7376 110.1568 108.7204 109.096 109.1389 108.53 111.1944 103.1214 110.3216 107.9902 113.4746 112.4748 109.1926 109.6564 108.5741 109.3178 109.3095 108.6418 111.326 111.3272 111.3379 110.5014 109.2427 107.1086 107.1447 110.5837 111.2837 111.3022 107.1614 107.1051 109.2296 111.2944 111.2955 110.5301 109.2422 107.1863 107.1187 110.5405 111.2888 111.3068 107.1568 107.1284 109.2451 126.0393 109.9107 124.05 109.7913 109.7679 109.3858 110.65 108.5961 108.6186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 11 11 11 8 8 8 13 13 13 9 9 9 13 13 13 11 11 11 15 15 15 12 12 12 20 20 20 10 10 15 15 15 14 14 14 1 1 1 12 12 12 22 22 22 1 1 1 10 10 10 22 22 22 2 2 2 11 11 11 23 23 23 2 2 2 10 10 10 23 23 23 4 4 4 8 8 8 26 26 26 2 2 2 3 3 3 17 17 17 2 2 2 3 3 3 16 16 16 4 4 4 6 6 6 19 19 19 4 4 4 6 6 6 18 18 18 5 5 5 7 7 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 8 8 8 11 11 11 9 9 9 13 13 13 11 11 11 13 13 13 12 12 12 15 15 15 10 10 10 20 20 14 14 14 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 10 12 22 3 9 25 10 11 23 3 16 17 1 9 25 2 16 17 8 14 26 6 18 19 8 9 24 7 21 12 27 28 4 18 19 5 9 24 5 9 24 5 9 24 4 14 26 4 14 26 4 14 26 5 8 24 5 8 24 5 8 24 1 3 25 1 3 25 1 3 25 6 27 28 6 27 28 6 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 18.3865 143.4545 -97.6093 119.902 4.0156 -118.2259 137.4946 26.8153 -91.5926 -15.1619 -134.7097 103.8722 -96.6954 20.308 142.8021 -3.8767 115.4167 -123.2557 -153.1483 -31.0024 84.0799 12.4608 131.8314 -106.5447 -176.6087 -65.2519 60.9525 -0.0051 179.9805 -31.1193 -152.6192 88.1161 12.5905 -106.3275 132.0117 83.2354 -33.0318 -154.7157 -37.9373 -154.2045 84.1116 -162.0866 81.6462 -40.0377 171.5289 56.0425 -67.7241 -69.0841 175.4295 51.6629 54.4913 -60.9951 175.2383 165.9297 -76.7623 42.2877 -82.8543 34.4536 153.5036 40.4664 157.7743 -83.1757 91.0999 -29.7089 -150.1752 -24.8509 -145.6597 93.8741 -152.6283 86.5629 -33.9033 39.1835 158.5247 -76.8971 159.0225 -81.6363 42.9419 -75.5961 43.745 168.3232 178.9812 -58.8539 60.0897 58.8004 -179.0347 -60.0911 -60.8937 61.2712 -179.7852 -60.5141 58.4692 -179.4388 59.5279 178.5111 -59.3968 179.5835 -61.4332 60.6588 -178.2557 59.6332 -59.2693 -58.668 179.2209 60.3184 61.358 -60.7531 -179.6557 60.2852 -58.6674 179.2138 -59.3476 -178.3002 59.581 -179.7677 61.2797 -60.8391 60.6376 -61.2054 179.7094 -119.3764 118.7807 -0.3046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 258 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12806 LenP2D= 40262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.97D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00086 0.00261 0.00333 0.00396 0.00453 0.00472 0.00559 0.00659 0.00780 0.01255 0.01375 0.02323 0.03394 0.03462 0.04247 0.04363 0.04395 0.04551 0.04710 0.04855 0.04979 0.05070 0.05200 0.05423 0.05665 0.05728 0.05747 0.05749 0.05751 0.05763 0.05783 0.05795 0.05914 0.06209 0.06652 0.06873 0.07280 0.07538 0.07626 0.07924 0.08344 0.08809 0.09084 0.09171 0.09614 0.09919 0.10895 0.11080 0.11191 0.11857 0.14268 0.14871 0.15244 0.15786 0.15902 0.15966 0.15980 0.15993 0.16000 0.16002 0.16009 0.16018 0.16046 0.16058 0.16100 0.16121 0.16252 0.16367 0.16602 0.18745 0.19419 0.19846 0.20177 0.20468 0.24492 0.25085 0.25435 0.26108 0.28214 0.29374 0.29860 0.30018 0.30177 0.30391 0.30611 0.30853 0.32510 0.33395 0.33910 0.34015 0.34118 0.34126 0.34133 0.34192 0.34207 0.34228 0.34235 0.34239 0.34247 0.34250 0.34253 0.34259 0.34315 0.34362 0.34424 0.34456 0.34456 0.34508 0.34617 0.35198 0.35915 0.36540 0.37375 0.37561 0.38822 0.39153 0.40751 0.42066 0.42568 0.43419 0.50861 0.93187 RFO step: Lambda=-5.39915178D-08. 1 2 3 0.00247401 0.00000268 0.00000000 0.00000130 0.00000037 0.00000037 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 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.81812 2.78696 2.78815 2.83300 2.73552 2.81461 2.80637 2.83812 2.80376 2.67178 2.78757 2.79220 2.35586 2.91589 2.89041 2.09557 2.90662 2.93690 2.08407 2.08098 2.07699 2.92282 2.08548 2.89356 2.88751 2.07655 2.09587 2.90280 2.88365 2.08513 2.08539 2.08193 2.08270 2.08477 2.08548 2.08582 2.08522 2.08589 2.08198 2.08447 2.08557 2.85421 2.08912 2.08134 2.07858 1.91700 1.91642 1.90643 1.89433 2.03742 1.85381 1.84381 1.86652 1.91415 2.02132 1.89379 1.92100 1.89568 1.81851 1.93355 1.84278 1.96935 1.99472 1.91197 1.88586 1.90996 1.80304 1.98383 1.96468 1.99123 1.85338 1.87505 1.83803 1.85704 2.05458 1.88731 1.82177 1.90151 1.98699 1.91175 1.95003 1.83414 1.89962 1.91289 1.93377 1.88125 1.99529 1.80493 1.87176 1.94088 1.98171 1.94694 1.91404 1.83086 1.89650 1.90438 1.94563 1.88539 1.99379 1.91811 1.91962 1.92684 1.90060 1.89088 1.90735 1.92222 1.92046 1.92050 1.90086 1.89923 1.90018 1.92302 1.91778 1.93547 1.90140 1.89570 1.88975 1.91483 1.92200 1.92209 1.90380 1.90041 1.90041 2.15013 1.91803 2.21496 1.90054 1.93790 1.91641 1.88098 1.89565 1.93130 0.35590 2.51868 -1.68183 1.97953 -0.03689 -2.24972 2.21034 0.25237 -1.90058 0.00235 -2.06973 2.01970 -1.58689 0.43848 2.63204 -0.28286 1.76612 -2.32196 -2.29495 -0.17362 1.91168 -0.20648 1.87611 -2.22297 2.27272 -2.05786 0.08695 0.10460 -3.02500 -0.63211 -2.73114 1.45951 0.52737 -1.52198 2.55698 1.48135 -0.52495 -2.65934 -0.58058 -2.58689 1.56192 -2.75035 1.52652 -0.60786 -3.10349 1.16387 -1.03344 -1.05416 -3.06999 1.01589 1.10146 -0.91437 -3.11168 2.81718 -1.44105 0.70608 -1.52423 0.50073 2.64786 0.66628 2.69123 -1.44482 1.69870 -0.41913 -2.48437 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0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00006 0.00005 -0.00007 0.00002 -0.00007 0.00000 0.00005 0.00001 0.00009 -0.00005 -0.00006 -0.00003 0.00001 -0.00008 0.00001 0.00008 0.00003 -0.00005 0.00006 0.00008 -0.00005 0.00001 -0.00015 0.00007 0.00012 -0.00008 -0.00006 0.00002 0.00001 0.00002 -0.00010 -0.00004 0.00006 0.00001 0.00007 0.00000 -0.00006 0.00010 0.00008 0.00000 -0.00011 -0.00002 -0.00003 -0.00004 0.00001 0.00000 0.00001 0.00005 0.00002 0.00000 0.00005 -0.00005 -0.00004 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00005 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00007 0.00011 -0.00003 0.00004 -0.00012 0.00006 -0.00034 -0.00036 -0.00034 0.00030 0.00027 0.00033 0.00002 -0.00004 0.00007 0.00023 0.00021 0.00011 0.00038 0.00035 0.00038 -0.00036 -0.00027 -0.00037 -0.00060 -0.00066 -0.00066 0.00064 0.00059 0.00065 -0.00124 -0.00116 -0.00106 0.00030 0.00047 -0.00006 -0.00002 -0.00007 -0.00035 -0.00033 -0.00030 0.00039 0.00027 0.00026 0.00037 0.00025 0.00024 0.00049 0.00037 0.00036 0.00000 0.00011 0.00005 0.00005 0.00016 0.00010 -0.00009 0.00002 -0.00004 -0.00015 -0.00005 -0.00019 -0.00020 -0.00010 -0.00023 -0.00019 -0.00008 -0.00022 -0.00009 -0.00020 -0.00023 -0.00010 -0.00021 -0.00024 -0.00017 -0.00027 -0.00030 0.00045 0.00039 0.00046 0.00031 0.00025 0.00032 0.00041 0.00035 0.00042 0.00007 0.00006 0.00007 0.00008 0.00007 0.00008 0.00025 0.00023 0.00024 0.00046 0.00051 0.00049 0.00037 0.00043 0.00040 0.00027 0.00033 0.00030 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00008 -0.00006 -0.00007 -0.00009 -0.00011 -0.00010 -0.00012 -0.00014 -0.00013 -0.00004 -0.00006 -0.00005 0.00172 0.00165 0.00152 0.00190 0.00183 0.00169 0.00003 0.00028 0.00014 -0.00013 -0.00023 0.00013 -0.00011 -0.00009 0.00020 0.00014 -0.00004 0.00016 -0.00005 0.00000 -0.00006 -0.00001 -0.00010 -0.00011 -0.00002 0.00001 0.00000 -0.00010 0.00005 0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00006 -0.00014 0.00002 0.00008 -0.00002 -0.00002 -0.00004 0.00002 -0.00003 -0.00016 -0.00014 0.00004 0.00012 0.00008 0.00004 0.00010 -0.00006 -0.00013 0.00003 -0.00007 0.00014 -0.00010 -0.00008 -0.00006 0.00012 0.00016 -0.00005 -0.00015 -0.00023 0.00030 0.00011 0.00010 -0.00015 0.00000 -0.00007 0.00019 -0.00004 -0.00010 0.00003 -0.00020 0.00008 0.00002 0.00009 -0.00008 0.00008 0.00009 -0.00019 0.00025 -0.00005 -0.00012 0.00003 0.00006 -0.00006 -0.00008 0.00002 0.00006 0.00001 0.00003 0.00005 -0.00007 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00016 0.00004 0.00012 0.00002 0.00005 0.00003 -0.00006 0.00001 -0.00006 0.00002 0.00001 -0.00004 0.00004 -0.00005 0.00005 0.00001 0.00007 -0.00011 0.00003 -0.00048 -0.00048 -0.00054 0.00046 0.00042 0.00057 0.00053 0.00052 0.00055 -0.00057 -0.00049 -0.00061 0.00004 -0.00003 0.00007 0.00038 0.00028 0.00021 -0.00253 -0.00260 -0.00275 0.00239 0.00229 0.00236 -0.00217 -0.00212 -0.00206 0.00037 0.00040 -0.00040 -0.00045 -0.00061 -0.00118 -0.00099 -0.00091 0.00031 0.00032 0.00017 0.00030 0.00031 0.00015 0.00034 0.00035 0.00020 -0.00018 0.00013 0.00016 -0.00011 0.00020 0.00023 -0.00013 0.00018 0.00021 0.00002 0.00013 0.00014 -0.00015 -0.00005 -0.00004 0.00004 0.00014 0.00015 -0.00041 -0.00031 -0.00058 -0.00022 -0.00012 -0.00039 -0.00044 -0.00035 -0.00061 0.00185 0.00187 0.00198 0.00159 0.00161 0.00172 0.00169 0.00172 0.00183 0.00020 0.00022 0.00014 0.00027 0.00029 0.00021 0.00041 0.00043 0.00035 0.00072 0.00077 0.00076 0.00076 0.00081 0.00081 0.00065 0.00070 0.00070 0.00001 -0.00003 0.00005 -0.00001 -0.00006 0.00003 -0.00018 -0.00023 -0.00014 -0.00031 -0.00038 -0.00039 -0.00049 -0.00055 -0.00056 -0.00036 -0.00042 -0.00043 0.00191 0.00182 0.00175 0.00194 0.00186 0.00178 2.81815 2.78724 2.78829 2.83288 2.73529 2.81474 2.80626 2.83803 2.80395 2.67193 2.78753 2.79236 2.35581 2.91589 2.89035 2.09557 2.90652 2.93679 2.08405 2.08099 2.07698 2.92272 2.08553 2.89357 2.88752 2.07654 2.09590 2.90277 2.88370 2.08512 2.08539 2.08193 2.08271 2.08477 2.08548 2.08580 2.08523 2.08587 2.08199 2.08447 2.08558 2.85422 2.08913 2.08132 2.07859 1.91699 1.91641 1.90640 1.89439 2.03728 1.85383 1.84389 1.86650 1.91413 2.02128 1.89381 1.92097 1.89552 1.81837 1.93358 1.84290 1.96944 1.99476 1.91207 1.88580 1.90983 1.80307 1.98376 1.96482 1.99113 1.85330 1.87498 1.83815 1.85720 2.05452 1.88716 1.82154 1.90181 1.98710 1.91185 1.94989 1.83415 1.89954 1.91308 1.93373 1.88114 1.99531 1.80473 1.87184 1.94090 1.98180 1.94685 1.91412 1.83095 1.89631 1.90462 1.94558 1.88527 1.99381 1.91817 1.91955 1.92676 1.90061 1.89093 1.90736 1.92225 1.92051 1.92043 1.90086 1.89921 1.90019 1.92301 1.91778 1.93531 1.90144 1.89582 1.88977 1.91488 1.92203 1.92203 1.90381 1.90036 1.90043 2.15014 1.91798 2.21499 1.90048 1.93795 1.91642 1.88105 1.89554 1.93133 0.35542 2.51820 -1.68237 1.97999 -0.03647 -2.24915 2.21087 0.25289 -1.90003 0.00177 -2.07022 2.01910 -1.58685 0.43845 2.63211 -0.28247 1.76640 -2.32175 -2.29749 -0.17622 1.90893 -0.20409 1.87840 -2.22060 2.27055 -2.05998 0.08490 0.10496 -3.02460 -0.63251 -2.73159 1.45890 0.52618 -1.52298 2.55607 1.48166 -0.52463 -2.65917 -0.58028 -2.58658 1.56207 -2.75001 1.52688 -0.60766 -3.10367 1.16400 -1.03328 -1.05427 -3.06979 1.01612 1.10133 -0.91419 -3.11147 2.81720 -1.44093 0.70622 -1.52438 0.50068 2.64783 0.66631 2.69137 -1.44467 1.69829 -0.41944 -2.48495 -0.29735 -2.41508 1.80260 -2.47230 1.69315 -0.37236 0.49029 2.51264 -1.59704 2.54404 -1.71679 0.45671 -1.56208 0.46028 2.63378 -3.09668 -1.00441 1.10168 1.17812 -3.01280 -0.90670 -0.95145 1.14082 -3.03627 -0.95766 1.13809 -3.05132 1.02955 3.12530 -1.06411 -3.09554 -0.99979 1.09398 3.10035 1.00514 -1.08337 -1.17362 3.01435 0.92584 0.96954 -1.12567 3.06900 0.99512 -1.10058 3.08656 -0.98621 -3.08192 1.10523 3.12138 1.02567 -1.07037 1.42134 -0.64707 -2.78854 -1.70766 2.50712 0.36565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.009364 0.002474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.574999e-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 R44 R45 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 21 21 8 11 9 13 11 13 12 15 10 20 14 15 20 10 12 22 10 11 23 24 25 14 26 16 17 27 28 18 19 29 30 31 32 33 34 35 36 37 38 39 40 21 41 42 43 1.4913 1.4748 1.4754 1.4992 1.4476 1.4894 1.4851 1.5019 1.4837 1.4138 1.4751 1.4776 1.2467 1.543 1.5295 1.1089 1.5381 1.5541 1.1028 1.1012 1.0991 1.5467 1.1036 1.5312 1.528 1.0989 1.1091 1.5361 1.526 1.1034 1.1035 1.1017 1.1021 1.1032 1.1036 1.1038 1.1035 1.1038 1.1017 1.1031 1.1036 1.5104 1.1055 1.1014 1.0999 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 8 9 11 12 10 14 1 1 1 10 10 12 2 2 2 10 10 11 5 5 5 8 8 9 1 1 1 3 3 9 4 4 4 8 8 14 2 2 2 3 3 16 6 6 6 12 12 27 4 4 4 6 6 18 13 13 13 29 29 30 13 13 13 32 32 33 15 15 15 35 35 36 15 15 15 38 38 39 5 5 7 20 20 20 41 41 42 1 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 11 13 13 15 20 15 10 12 22 12 22 22 10 11 23 11 23 23 8 9 24 9 24 24 3 9 25 9 25 25 8 14 26 14 26 26 3 16 17 16 17 17 12 27 28 27 28 28 6 18 19 18 19 19 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 7 21 21 41 42 43 42 43 43 109.8362 109.8027 109.2304 108.5374 116.7356 106.2153 105.6426 106.9438 109.6728 115.8131 108.5062 110.0651 108.6146 104.1929 110.7842 105.5833 112.8355 114.2893 109.5477 108.0518 109.4326 103.3065 113.6651 112.5678 114.0893 106.1908 107.4323 105.3114 106.4006 117.7185 108.1349 104.3796 108.9485 113.8463 109.5351 111.7288 105.0887 108.84 109.6005 110.7971 107.7876 114.3215 103.4146 107.244 111.2042 113.5438 111.5514 109.6663 104.9003 108.6612 109.1127 111.4763 108.0248 114.2357 109.8994 109.9858 110.3999 108.8963 108.3394 109.283 110.1351 110.0342 110.0368 108.9113 108.8178 108.8725 110.1809 109.8808 110.8944 108.9421 108.6154 108.2748 109.7116 110.1227 110.1274 109.0797 108.8857 108.8854 123.1935 109.8948 126.9076 108.8928 111.0335 109.8025 107.7724 108.6125 110.6553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 11 11 11 8 8 8 13 13 13 9 9 9 13 13 13 11 11 11 15 15 15 12 12 12 20 20 20 10 10 15 15 15 14 14 14 1 1 1 12 12 12 22 22 22 1 1 1 10 10 10 22 22 22 2 2 2 11 11 11 23 23 23 2 2 2 10 10 10 23 23 23 4 4 4 8 8 8 26 26 26 2 2 2 3 3 3 17 17 17 2 2 2 3 3 3 16 16 16 4 4 4 6 6 6 19 19 19 4 4 4 6 6 6 18 18 18 5 5 5 7 7 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 8 8 8 11 11 11 9 9 9 13 13 13 11 11 11 13 13 13 12 12 12 15 15 15 10 10 10 20 20 14 14 14 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 10 12 22 3 9 25 10 11 23 3 16 17 1 9 25 2 16 17 8 14 26 6 18 19 8 9 24 7 21 12 27 28 4 18 19 5 9 24 5 9 24 5 9 24 4 14 26 4 14 26 4 14 26 5 8 24 5 8 24 5 8 24 1 3 25 1 3 25 1 3 25 6 27 28 6 27 28 6 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 20.3917 144.31 -96.3619 113.4185 -2.1137 -128.8994 126.6432 14.4595 -108.8952 0.1345 -118.5867 115.7205 -90.9223 25.1233 150.8049 -16.2065 101.1914 -133.0387 -131.4912 -9.9478 109.5311 -11.8304 107.4933 -127.3666 130.2171 -117.9068 4.9821 5.9929 -173.3198 -36.2172 -156.483 83.6235 30.216 -87.2032 146.5044 84.8754 -30.0777 -152.3687 -33.2646 -148.2176 89.4914 -157.5837 87.4633 -34.8277 -177.8167 66.6848 -59.2116 -60.3988 -175.8973 58.2063 63.1089 -52.3896 -178.286 161.4125 -82.5662 40.4556 -87.3318 28.6896 151.7114 38.1748 154.1962 -82.782 97.3281 -24.0143 -142.344 -17.0244 -138.3668 103.3035 -141.6274 97.0302 -21.2995 27.9854 143.8567 -91.6173 145.672 -98.4567 26.0693 -89.5976 26.2736 150.7997 -177.4384 -57.5613 63.1135 67.486 -172.6369 -51.9621 -54.5376 65.3395 -173.9857 -54.911 65.1638 -174.8717 58.9453 179.02 -61.0154 -177.3987 -57.324 62.6406 177.6366 57.5919 -62.0756 -67.2425 172.7128 53.0452 55.5613 -64.4833 175.8491 57.0344 -63.0369 176.869 -56.4778 -176.5491 63.3569 178.862 58.7907 -61.3034 81.3274 -37.1785 -159.8715 -97.9534 143.5408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.14559999999983 AuxInfo=1/0/N:21,18,19,16,17,14,20,12,8,10,9,11,15,13,7,6,5,1,4,2,3/E:(2,3)(4,5)/CRV:7.3,15.1/rA:43OOOOOOO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s5s8s9;s1s3s9;s4s8;s2s3;s6s12;s4s6;s13;s13;s15;s15;s5s7;s20;s8;s9;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.018779 0.000000 2.385963 2.349454 0.000000 3.670996 4.983052 5.796995 0.000000 3.025820 3.638071 4.336583 3.367564 0.000000 4.266578 6.524979 6.599904 2.349580 4.994408 0.000000 4.769854 3.807112 5.101098 5.212358 2.310268 7.169154 0.000000 1.440583 2.915855 3.375271 2.423943 2.428273 3.669439 4.229256 0.000000 2.374757 1.427222 2.334289 4.474349 2.391915 5.983346 2.894843 2.352982 0.000000 2.370673 2.416768 3.517031 3.088836 1.421139 4.856791 2.722173 1.526645 1.508179 0.000000 1.437439 2.319067 1.422851 4.708835 2.983407 5.633205 4.112599 2.338770 1.509626 2.368898 0.000000 2.413357 4.417149 4.712387 1.430305 2.825541 2.301611 4.976300 1.517820 3.725013 2.574305 3.579834 0.000000 3.119759 1.432732 1.432679 5.886673 4.612978 7.035694 4.952051 3.589109 2.275587 3.501639 2.279630 5.083044 0.000000 2.907214 5.334095 5.205013 2.301614 4.259308 1.428349 6.438789 2.538281 4.825566 3.919331 4.317036 1.509420 5.703165 0.000000 4.605663 6.302282 6.874237 1.437170 4.607915 1.437186 6.562375 3.590745 5.803477 4.467980 5.824109 2.269461 7.077761 2.268014 0.000000 3.614755 2.402391 2.408614 6.063046 5.610767 6.985240 6.185765 3.988548 3.472724 4.335379 3.320401 5.370605 1.522640 5.676179 7.098043 0.000000 4.500272 2.409508 2.400974 7.276362 5.574308 8.527228 5.355179 4.998639 3.203210 4.616844 3.384716 6.500918 1.524445 7.197265 8.525268 2.514107 0.000000 5.555117 6.863925 7.652096 2.404402 5.771093 2.415444 7.508148 4.465716 6.651649 5.367874 6.775926 3.447126 7.643575 3.223939 1.523442 7.404754 9.097803 0.000000 5.625372 7.330222 7.929990 2.415530 4.950211 2.405409 6.821544 4.632680 6.634659 5.204914 6.731802 3.227577 8.205460 3.447653 1.523412 8.404751 9.589466 2.515892 0.000000 4.209256 4.100389 5.016284 4.514117 1.367834 6.281751 1.223547 3.689926 2.901340 2.363046 3.792841 4.164729 5.155966 5.619042 5.766387 6.339032 5.803198 6.878225 5.919315 0.000000 5.161264 5.532624 6.128134 5.227807 2.347992 6.725842 2.407560 4.762020 4.239824 3.669192 4.839417 4.875220 6.476969 6.249355 6.264783 7.691815 7.084945 7.523734 6.080578 1.498633 0.000000 2.049592 2.753508 3.524870 2.643496 3.342178 3.899245 4.815533 1.098112 2.755907 2.149171 2.875514 2.155431 3.400014 2.804090 3.745724 3.419881 4.865393 4.250756 5.000685 4.487239 5.685859 0.000000 3.293080 2.049044 2.822454 5.321435 2.643952 6.898714 2.365635 3.356521 1.092112 2.240636 2.159648 4.609329 2.771011 5.786584 6.672509 4.177398 3.193277 7.583147 7.355142 2.630229 3.898288 3.830016 0.000000 3.297023 2.623885 4.294498 3.044484 2.068503 5.152457 2.714807 2.169082 2.198752 1.096097 3.333746 3.035465 3.942992 4.397359 4.481450 4.621569 4.975631 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1.784295 0.000000 4.172993 3.364083 2.675242 6.924429 6.454514 7.591650 7.080191 4.804064 4.300863 5.258827 3.859276 6.117822 2.174881 6.241938 7.866236 1.094965 2.785855 8.179568 9.199596 7.197622 8.488760 4.299257 4.925536 5.647928 4.707571 6.802486 6.293322 5.662749 0.000000 4.474657 2.668124 3.368879 6.426899 6.116053 7.545287 6.428339 4.571128 3.986239 4.763042 4.175526 5.949681 2.175126 6.327217 7.496008 1.095112 2.789079 7.633419 8.815157 6.739443 8.168743 3.850701 4.622457 4.807418 5.189618 6.739326 6.669055 5.714482 1.785665 0.000000 3.082582 2.665545 2.673245 5.254924 5.328386 6.008953 6.262849 3.348552 3.521439 4.034399 3.242571 4.585603 2.165217 4.729634 6.176610 1.095870 3.468629 6.431953 7.543693 6.246379 7.558427 2.650432 4.429052 4.329217 4.275606 5.404719 4.986062 4.099352 1.762352 1.762880 0.000000 4.670828 2.678736 2.660473 7.441126 5.263849 8.781105 4.777047 5.174868 3.054006 4.539820 3.354503 6.635781 2.167984 7.478669 8.739639 3.469077 1.096058 9.448506 9.667605 5.280847 6.463827 5.249832 2.682624 4.958665 3.703084 6.877203 7.528123 7.397833 3.787603 3.793540 4.308412 0.000000 5.243377 2.672934 3.362896 7.624199 6.078892 9.045025 5.595657 5.507215 3.741829 5.028709 4.227730 7.024743 2.176023 7.771984 8.909367 2.790005 1.095085 9.345120 9.993224 6.213940 7.573116 5.223362 3.714489 5.159888 4.913996 7.508267 7.986914 7.461942 3.167173 2.618149 3.792857 1.763198 0.000000 4.988635 3.369416 2.669798 8.047173 6.423286 9.081652 6.340160 5.701881 4.079250 5.502923 3.918711 7.167312 2.176207 7.700675 9.221371 2.784109 1.095023 9.793235 10.333393 6.713872 7.923691 5.560283 4.092145 5.952498 4.406767 7.566019 7.674304 7.418897 2.608130 3.162704 3.786838 1.762509 1.785545 0.000000 6.379563 7.890478 8.532630 3.366593 6.710071 2.680242 8.525791 5.405833 7.656442 6.384795 7.670583 4.272959 8.598372 3.770360 2.175156 8.293738 10.076552 1.094933 2.791566 7.834804 8.374394 5.219012 8.596145 6.227018 8.225475 4.837777 4.638631 3.744450 9.002543 8.549929 7.279082 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1S|2S|43 H 1S|2S 1.13232 0.85934 0.94295 0.89922 1.01846 1.26796 1.15754 0.20451 0.41819 0.31117 1.13233 0.85930 0.94225 0.93053 1.22587 1.09415 1.12394 0.35334 0.23700 0.35337 1.13236 0.85927 0.94864 0.90499 1.16154 1.21132 1.06680 0.30234 0.37559 0.25430 1.13233 0.85933 0.94101 0.92570 0.98880 1.32288 1.13240 0.19041 0.45070 0.33170 1.13228 0.85934 0.94406 0.89240 1.23362 1.00261 1.22983 0.41369 0.12689 0.40064 1.13234 0.85934 0.94499 0.90733 1.05178 1.26426 1.12495 0.26691 0.39940 0.29386 1.13249 0.85919 0.97508 0.84850 1.03855 1.30696 1.05248 0.28518 0.42643 0.29084 1.17435 0.81384 0.74424 0.58830 0.87072 0.91380 0.80566 0.01905 0.15826 0.07245 1.17429 0.81385 0.74642 0.55346 0.91326 0.89783 0.80870 0.13827 0.14558 0.03382 1.17431 0.81392 0.74706 0.56309 0.88531 0.78440 0.93795 0.04014 -0.04387 0.20384 1.17444 0.81394 0.76144 0.49491 0.72696 0.81366 0.99430 0.06855 0.11139 0.16471 1.17432 0.81392 0.74866 0.52890 0.85818 0.94526 0.80020 0.04246 0.11623 0.06390 1.17455 0.81381 0.77328 0.38012 0.89054 0.87817 0.70223 0.01058 -0.00256 0.02040 1.17430 0.81406 0.74851 0.59560 0.71488 0.93407 0.98774 0.04631 0.10664 0.25275 1.17456 0.81382 0.77277 0.37407 0.78963 0.87233 0.80399 -0.03159 0.04033 0.01310 1.17419 0.81422 0.72952 0.67800 0.93427 0.87254 0.93193 0.23028 0.13463 0.20528 1.17420 0.81424 0.72974 0.67181 0.86862 0.93015 0.93888 0.12405 0.22303 0.22362 1.17420 0.81422 0.73014 0.67188 0.92834 0.90921 0.89877 0.21780 0.19567 0.16941 1.17421 0.81424 0.73052 0.66861 0.91209 0.89098 0.93302 0.18792 0.16817 0.22801 1.17457 0.81398 0.81223 0.20030 0.79910 0.84854 0.82304 0.10286 0.06042 0.09437 1.17412 0.81429 0.72745 0.70913 0.94244 0.90179 0.92278 0.21075 0.17366 0.19537 0.51739 0.22315 0.51856 0.16658 0.51269 0.17384 0.52079 0.22571 0.51976 0.22239 0.51623 0.22724 0.52108 0.27316 0.51099 0.26370 0.51145 0.26691 0.51286 0.24949 0.51372 0.25830 0.51103 0.26151 0.51116 0.26195 0.51138 0.26480 0.51178 0.26641 0.51346 0.26008 0.51340 0.25693 0.51170 0.26866 0.51147 0.26239 0.50705 0.24093 0.50776 0.24759 0.50790 0.24284 -0.0520 -1.1215 0.4426 1.2068 -124.3136 -119.9186 -129.9805 6.8008 5.0132 -12.3593 0.4240 4.8189 -5.2429 6.8008 5.0132 -12.3593 31.1038 -25.1761 10.1249 -5.3348 0.5516 -22.4125 -4.3206 -6.4966 16.4993 -14.5117 -5702.3962 -2427.2802 -641.7092 84.4177 69.8406 48.2807 -49.3716 -7.4744 31.7416 -1434.4645 -1133.0363 -557.4430 -65.6310 30.5250 -9.2954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.14559999999983 AuxInfo=1/0/N:21,18,19,16,17,14,20,12,8,10,9,11,15,13,7,6,5,1,4,2,3/E:(2,3)(4,5)/CRV:7.3,15.1/rA:43OOOOOOO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s5s8s9;s1s3s9;s4s8;s2s3;s6s12;s4s6;s13;s13;s15;s15;s5s7;s20;s8;s9;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.159787 0.000000 2.452190 2.372423 0.000000 3.733334 5.095105 5.875382 0.000000 3.101549 3.712041 4.492368 3.167174 0.000000 4.414437 6.647351 6.755593 2.362211 5.056315 0.000000 5.104458 4.525456 6.160299 3.819371 2.341598 6.144757 0.000000 1.491284 3.042381 3.435306 2.441090 2.472698 3.690234 4.036981 0.000000 2.422519 1.475426 2.387253 4.469653 2.445700 6.076656 3.801248 2.416446 0.000000 2.417799 2.447744 3.571715 3.013246 1.483685 4.882184 2.780880 1.543022 1.538115 0.000000 1.474797 2.390958 1.447574 4.776718 3.141405 5.819698 5.050623 2.427255 1.554142 2.462822 0.000000 2.427533 4.551664 4.774976 1.485067 2.819734 2.372097 4.329164 1.529538 3.769554 2.603030 3.647447 0.000000 3.209901 1.499161 1.489429 5.940364 4.790337 7.064099 5.950359 3.630992 2.433736 3.562381 2.394607 5.133145 0.000000 3.023916 5.512773 5.346306 2.395524 4.338597 1.475119 5.828220 2.577708 4.939185 3.980091 4.474358 1.546689 5.767173 0.000000 4.721186 6.316298 6.941447 1.501867 4.643121 1.477567 5.188295 3.581874 5.828997 4.439783 5.958387 2.424707 7.000453 2.361454 0.000000 3.509196 2.464679 2.486462 5.844639 5.529483 6.646821 6.597768 3.745352 3.488509 4.143241 3.313023 5.122294 1.531204 5.413121 6.632725 0.000000 4.622798 2.473698 2.437971 7.387268 5.915375 8.590605 6.878501 5.105236 3.470099 4.802201 3.552327 6.616395 1.528006 7.288826 8.491795 2.570334 0.000000 5.277413 6.354502 7.198928 2.468108 5.503232 2.490931 5.743768 4.063569 6.221279 4.929367 6.455394 3.378046 6.979693 3.140658 1.536097 6.342622 8.426977 0.000000 5.973832 7.539829 8.254031 2.466769 5.305016 2.430453 5.521186 4.838219 6.921718 5.442240 7.148627 3.555922 8.353045 3.621794 1.525961 8.091072 9.819465 2.571488 0.000000 4.471828 4.564891 5.750365 3.537499 1.413848 5.682680 1.246668 3.609491 3.493230 2.467325 4.472351 3.736782 5.846393 5.274330 4.968002 6.578651 6.857475 5.804724 5.304607 0.000000 5.362798 5.916925 6.786484 4.307909 2.394491 6.163879 2.469202 4.693662 4.687184 3.774482 5.414362 4.466646 7.103540 5.911396 5.577157 7.895917 8.089782 6.663407 5.585767 1.510383 0.000000 2.137078 2.945265 3.595586 2.715593 3.390879 3.807146 4.512156 1.108930 2.874900 2.167228 2.988216 2.175562 3.423974 2.777662 3.592767 3.133355 4.919914 3.635174 4.997802 4.354839 5.573920 0.000000 3.331720 2.132590 3.002610 5.194508 2.579456 6.936129 3.707695 3.379970 1.102843 2.213297 2.245370 4.577356 3.103802 5.856052 6.631155 4.377036 3.741471 7.113631 7.585554 3.383604 4.440891 3.931500 0.000000 3.368140 2.595851 4.301564 3.058682 2.121586 5.177262 2.285867 2.226576 2.208736 1.101205 3.407647 3.149064 3.925987 4.488024 4.439722 4.360034 5.068979 4.691519 5.375908 2.498182 3.978182 2.417327 2.741065 0.000000 2.086680 3.329745 2.049861 5.358013 3.369076 6.288401 5.465781 3.201789 2.283063 3.154108 1.099094 4.138531 3.276266 4.955951 6.547278 4.297764 4.172718 7.227927 7.623463 4.697957 5.373308 3.943223 2.545595 4.180920 0.000000 2.653590 4.984304 5.008470 2.118420 2.500097 2.892677 4.300790 2.164779 3.918307 2.845366 3.708000 1.103591 5.590589 2.207714 3.081799 5.819514 7.003298 4.289266 3.853988 3.435636 3.837693 3.086485 4.529348 3.565928 3.911315 0.000000 3.153138 6.042501 5.457396 3.311821 4.763246 2.084350 6.526095 3.188613 5.345491 4.574812 4.597562 2.226558 6.129283 1.098863 3.277869 5.857529 7.611421 4.166887 4.322015 5.807797 6.265669 3.561793 6.206761 5.256627 4.872027 2.438415 0.000000 3.048958 5.237623 5.066112 2.934814 4.854739 2.142318 6.241315 2.654467 4.954505 4.160013 4.465241 2.209655 5.321538 1.109085 2.827577 4.708843 6.835311 3.048266 4.265376 5.838591 6.672346 2.428854 5.976916 4.572538 5.113823 3.089254 1.804959 0.000000 4.103258 3.427407 2.800182 6.729143 6.451576 7.262926 7.660056 4.597637 4.368599 5.126279 3.903712 5.890817 2.170763 5.979946 7.413989 1.103403 2.787593 7.105789 8.905717 7.574549 8.838832 4.023268 5.203488 5.430233 4.749257 6.557422 6.287139 5.204265 0.000000 4.350387 2.689636 3.437806 6.105033 5.952685 7.064770 6.643008 4.266391 3.971309 4.493468 4.158560 5.630439 2.171971 5.973557 6.856557 1.103541 2.872143 6.361082 8.287844 6.827688 8.237675 3.489901 4.798309 4.438177 5.189678 6.416873 6.562317 5.221983 1.795546 0.000000 2.844687 2.740648 2.684507 4.960006 5.080877 5.579134 6.273075 2.970526 3.424357 3.717724 3.113266 4.207497 2.175865 4.357274 5.639199 1.101711 3.512770 5.380951 7.124282 6.173964 7.443597 2.264307 4.459219 4.000528 4.130730 4.983873 4.833794 3.612860 1.787805 1.798488 0.000000 4.855089 2.682296 2.673755 7.640917 5.724405 8.994038 6.671733 5.375690 3.352219 4.823154 3.557700 6.860680 2.169997 7.694725 8.865091 3.513383 1.102120 8.947159 10.105297 6.599331 7.733466 5.391364 3.293282 5.143359 3.959414 7.094753 7.972765 7.382894 3.809005 3.846506 4.331985 0.000000 5.361030 2.764369 3.405749 7.717463 6.416412 9.029743 7.039810 5.598301 4.029707 5.211476 4.401233 7.124952 2.169532 7.814034 8.790794 2.809594 1.103213 8.562262 10.112378 7.209499 8.534075 5.254003 4.289496 5.250715 5.124374 7.611675 8.256044 7.291124 3.094225 2.669676 3.837205 1.794404 0.000000 5.040783 3.433615 2.690015 8.093045 6.737205 9.061492 7.882251 5.736949 4.311777 5.644925 4.041727 7.199887 2.169847 7.698085 9.111730 2.850839 1.103588 9.035144 10.492254 7.778318 8.958100 5.532397 4.625454 6.008212 4.544585 7.581680 7.911431 7.179956 2.621993 3.290521 3.815471 1.793663 1.795164 0.000000 6.187767 7.395595 8.135399 3.433868 6.546472 2.811190 6.775888 5.071629 7.288971 6.015438 7.435402 4.276909 7.936236 3.742100 2.178930 7.185164 9.385331 1.103768 2.801294 6.827681 7.592494 4.625073 8.198303 5.794962 8.186494 5.129547 4.644204 3.616934 7.865143 7.189505 6.199349 9.954336 9.508792 9.938970 0.000000 5.721645 6.289585 7.478821 2.690717 5.490431 3.436817 5.280619 4.355461 6.240412 4.904071 6.731288 3.870395 7.091237 4.000550 2.174863 6.526468 8.462407 1.103453 2.865151 5.564231 6.500665 3.892400 7.053654 4.431206 7.550530 4.747984 5.068225 3.924005 7.385458 6.391519 5.676418 8.945251 8.485403 9.168178 1.796285 0.000000 4.704435 5.714445 6.443905 2.742882 5.457075 2.711756 5.922478 3.609232 5.743317 4.636187 5.871174 3.244888 6.171819 2.870957 2.188012 5.393531 7.612479 1.103803 3.520769 5.968452 6.972443 2.959243 6.723318 4.463390 6.719563 4.292377 3.905205 2.413041 6.097582 5.420282 4.418887 8.219401 7.743731 8.152598 1.792905 1.788814 0.000000 5.909675 7.714589 8.266341 2.682645 5.037241 2.642955 5.459095 4.918807 6.901660 5.451108 7.050152 3.512252 8.532674 3.707181 2.162517 8.430163 9.989553 3.511994 1.101737 5.031393 5.041585 5.308168 7.472560 5.541894 7.373462 3.483349 4.192985 4.568645 9.234917 8.735993 7.474283 10.178982 10.377313 10.654813 3.813400 3.846272 4.336640 0.000000 6.455453 7.593464 8.602362 2.738656 5.362921 3.396205 5.100819 5.172392 7.037882 5.509948 7.493526 4.086550 8.556730 4.432885 2.168744 8.344938 9.964456 2.821801 1.103056 5.097940 5.420757 5.281013 7.625546 5.243333 8.018091 4.404950 5.233015 4.988333 9.238839 8.422154 7.452958 10.216571 10.164233 10.721761 3.129430 2.672695 3.844527 1.795847 0.000000 6.764342 8.445165 9.066676 3.431053 6.367885 2.706586 6.607835 5.699965 7.891121 6.442119 8.023736 4.390894 9.168749 4.112119 2.169241 8.774087 10.657597 2.841588 1.103638 6.407577 6.651880 5.761176 8.606319 6.379150 8.506327 4.728101 4.723259 4.663437 9.524403 8.959219 7.763985 11.008156 10.940092 11.279032 2.623757 3.264641 3.823636 1.794152 1.795221 0.000000 5.490639 6.478166 7.236932 3.874392 2.821732 5.507696 3.037265 4.744966 5.259502 4.141065 5.821685 4.161385 7.604608 5.470900 4.951499 8.235314 8.723861 6.169740 4.754973 2.141204 1.105517 5.616312 5.203122 4.358696 5.806216 3.480391 5.804186 6.336858 9.162576 8.599285 7.649791 8.467422 9.185192 9.552354 7.006707 6.082354 6.604553 4.098858 4.648416 5.777548 0.000000 5.219967 5.983655 6.518706 4.872806 2.518590 6.520641 3.277872 4.857118 4.621102 3.988910 5.137982 4.703906 7.032118 6.099978 6.157450 7.949844 7.952391 7.316440 6.266483 2.165284 1.101395 5.847108 4.261367 4.437571 4.881571 3.911467 6.281346 6.885189 8.816013 8.411044 7.539843 7.508333 8.512332 8.749264 8.250230 7.272924 7.529328 5.629814 6.250894 7.308334 1.782851 0.000000 6.376067 6.579034 7.644765 5.139042 3.318331 7.081814 2.657490 5.645561 5.442659 4.590774 6.324781 5.469684 7.854977 6.921882 6.362858 8.692278 8.737036 7.372801 6.224928 2.148667 1.099939 6.452264 5.065275 4.608125 6.292977 4.902885 7.325090 7.660010 9.669500 8.946788 8.304307 8.317218 9.101516 9.658706 8.285187 7.079650 7.748407 5.711095 5.897425 7.276493 1.791158 1.810419 0.000000 0.4245381 0.2088788 0.1641985 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= 247 247 247 248 248 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12833 LenP2D= 40321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.01D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 248 248 248 249 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1071.43229387763 -1071.59044238326 -0.158148505630 -1071.72105433865 -0.130611955388 -1070.81589129140 0.905163047252 -1071.79767234893 -0.981781057530 -1071.88126522354 -0.083592874610 -1071.88619962535 -0.004934401818 -1071.88681929456 -0.000619669203 -1071.88685809886 -0.000038804298 -1071.88713614062 -0.000278041765 -1071.88713572379 0.000000416832 -1071.88713670744 -0.000000983649 -1071.88713677064 -0.000000063201 -1071.88713685978 -0.000000089140 -1071.88713686063 -0.000000000850 -1071.88713686064 -0.000000000011 -1071.88713686066 -0.000000000025 -1071.88713686 17 1.068830800704e+03 -6.361618043418e+03 2.294770214758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04556946e-02 -4.41232797e-01 1.74117186e-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 43 8 8 8 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 -0.006916674 0.010544041 0.023571713 -0.013840599 0.002798602 -0.020031717 -0.004283598 -0.005566368 0.023138579 0.012916463 -0.003844891 -0.022196722 -0.016778879 -0.001613644 0.019446401 -0.015187792 -0.000354473 0.018696865 0.026743659 0.003049674 -0.031777977 -0.015416265 -0.000219111 -0.013122705 0.009152804 -0.019409441 0.001080275 0.000001974 0.017215350 -0.028713259 0.002621688 -0.009068602 0.027366114 0.021477149 -0.006118743 0.018297824 0.042702184 0.044379020 -0.027213334 0.017130525 0.021217456 0.014937702 -0.051120978 -0.008185569 -0.029743039 -0.006885139 0.005921700 -0.003664395 0.007651478 -0.005423695 0.002263294 0.002249305 0.006071505 -0.006838340 -0.002595511 -0.006889675 0.005850806 -0.017726129 -0.030161989 0.022196425 0.002206657 -0.006252929 -0.000833133 -0.003552691 0.000992922 -0.009703984 -0.003701337 -0.011024345 0.000366227 0.003401497 -0.000773880 -0.005129498 0.004333202 0.002134296 0.007693942 0.005633781 -0.005551225 0.006581585 -0.000721891 0.000155602 0.004218861 0.009675637 0.006962459 -0.003782110 0.004574665 0.001505854 0.002732800 0.003466101 -0.000399792 -0.004936806 -0.006016422 -0.000493736 0.001989682 0.000056247 -0.006152466 0.002395017 -0.000300804 0.002501579 -0.004947415 0.001945760 0.004709585 0.002472126 -0.005297140 -0.000774158 0.002344696 -0.001188457 -0.004089000 -0.004187655 0.004819748 0.004182717 0.000286432 0.003239605 -0.002331954 0.004923974 -0.000596660 -0.000616331 -0.005997393 -0.004961027 0.002954684 0.000283344 -0.007404368 0.000246392 0.003641391 -0.003767099 0.000967834 0.007598947 0.002259327 -0.003195255 -0.001555541 0.051120978 0.012953884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.92486002298 -1071.92489211664 -0.000032093653 -1071.92489178050 0.000000336132 -1071.92489232478 -0.000000544275 -1071.92489237271 -0.000000047929 -1071.92489239496 -0.000000022255 -1071.92489239575 -0.000000000787 -1071.92489239580 -0.000000000047 -1071.92489239581 -0.000000000009 -1071.92489240 9 1.067041147885e+03 -6.310638522422e+03 2.270928817048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812880 -18.785311 -18.782588 -18.780423 -18.772322 -18.769407 -18.768581 -10.038689 -10.016591 -10.011914 -10.005900 -9.976669 -9.973698 -9.968911 -9.960976 -9.951606 -9.913602 -9.894800 -9.894311 -9.890728 -9.887825 -1.016376 -1.007254 -0.983612 -0.949839 -0.938226 -0.912968 -0.896687 -0.747617 -0.744204 -0.716933 -0.684979 -0.673397 -0.639684 -0.638435 -0.630613 -0.587117 -0.574017 -0.550389 -0.533399 -0.523872 -0.505314 -0.479161 -0.468321 -0.456318 -0.449074 -0.437509 -0.430033 -0.420732 -0.418042 -0.414221 -0.409599 -0.400593 -0.398207 -0.389441 -0.379101 -0.372646 -0.366548 -0.362208 -0.356622 -0.352569 -0.348896 -0.346470 -0.339983 -0.337111 -0.335086 -0.327844 -0.326361 -0.321658 -0.306508 -0.297025 -0.295940 -0.284199 -0.278644 -0.265846 -0.248365 -0.237194 -0.233476 -0.222849 -0.219746 -0.212381 -0.051939 0.006673 0.022004 0.048507 0.057426 0.066574 0.078417 0.081450 0.086119 0.095421 0.100261 0.105381 0.106239 0.109258 0.115116 0.118450 0.119310 0.121052 0.123584 0.127902 0.129155 0.137510 0.140629 0.150363 0.153656 0.160318 0.163603 0.165695 0.170515 0.172080 0.179226 0.180681 0.183410 0.184541 0.186732 0.190344 0.196247 0.199786 0.209417 0.213233 0.216213 0.227089 0.237702 0.239531 0.248008 0.252902 0.259940 0.263721 0.269272 0.270664 0.278438 0.284886 0.293643 0.295975 0.306372 0.314612 0.320281 0.325225 0.328257 0.332121 0.341836 0.347822 0.350420 0.358836 0.365477 0.374137 0.376184 0.383642 0.391949 0.404411 0.405294 0.410512 0.420707 0.430102 0.437539 0.440827 0.467091 0.476649 0.486308 0.500897 0.512016 0.527475 0.532247 0.548235 0.567935 0.585202 0.603256 0.621524 0.638946 0.649972 0.675604 0.696742 0.760531 0.775507 0.787620 0.802232 0.816435 0.833815 0.835175 0.859121 0.866802 0.871450 0.884254 0.888598 0.907128 0.913423 0.920487 0.939908 0.950451 0.955559 0.970903 0.989439 0.999307 1.012338 1.022730 1.024991 1.046395 1.051157 1.059757 1.062023 1.074960 1.078272 1.087848 1.095344 1.099676 1.106868 1.108796 1.111191 1.124145 1.126854 1.144184 1.149171 1.183097 1.190448 1.202614 1.222615 1.234712 1.253460 1.263333 1.281451 1.321396 1.352902 1.362393 1.377832 1.487384 1.631263 1.713429 1.725775 1.791276 1.819522 1.836812 1.867076 22.362027 22.395191 22.435187 22.468665 22.518288 22.552059 22.588298 22.602384 22.608472 22.623671 22.627503 22.640060 22.641734 22.665214 41.510664 41.519621 41.525896 41.531170 41.566474 41.577211 41.578878 29.115596 29.115959 29.116776 29.116633 29.117188 29.117138 29.117007 15.958309 15.962391 15.959809 15.962436 15.956989 15.956674 15.957001 15.957672 15.957355 15.954822 15.954911 15.955075 15.955328 15.955059 2.378149 2.300764 2.245176 2.519683 2.773949 2.755505 2.764565 1.706611 1.610508 1.609610 1.614784 1.669648 1.628054 1.371998 1.450748 1.751795 1.800936 1.570129 1.711859 1.725533 1.832625 1.199840 1.447264 1.579028 1.490136 1.600064 1.494993 1.481003 1.300040 1.311631 1.513528 1.302746 1.411630 1.760611 1.326606 1.274027 1.275489 1.324274 1.222210 1.311533 1.209911 1.351803 1.538345 1.409698 1.515214 1.750576 1.481568 1.226496 2.074613 2.234721 1.965879 2.375461 2.422342 2.336786 2.325742 2.416269 2.368868 2.318771 2.274570 2.283531 2.265414 2.203368 2.420315 2.063983 2.155264 1.506583 1.998091 1.621401 1.802203 1.978817 1.859382 1.357876 1.838755 1.654489 1.394845 1.242099 1.364874 1.310606 1.721810 1.359593 1.668646 1.458006 1.325643 1.549267 1.457107 1.468644 1.355457 1.471412 1.097112 1.201144 1.339156 1.882252 1.124723 1.671711 1.557137 1.260194 1.173900 1.359919 1.256485 1.684437 1.541528 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0.88634 0.77705 0.12321 0.15679 0.02989 1.17443 0.81389 0.74801 0.57754 0.86993 0.75263 0.93597 0.04167 -0.03292 0.20244 1.17458 0.81395 0.76530 0.52333 0.71817 0.78348 0.97819 0.07288 0.09289 0.17458 1.17445 0.81394 0.74818 0.55493 0.83468 0.89812 0.81736 0.02910 0.11348 0.08854 1.17474 0.81379 0.77729 0.42115 0.91626 0.79888 0.68442 0.02549 0.00197 0.02206 1.17441 0.81407 0.74713 0.62559 0.70695 0.91604 0.96725 0.05315 0.12401 0.24091 1.17473 0.81382 0.77594 0.41146 0.78746 0.81957 0.79678 -0.00321 0.04138 0.00987 1.17422 0.81427 0.72859 0.68612 0.91580 0.88334 0.92716 0.20698 0.14482 0.19979 1.17422 0.81427 0.72918 0.68488 0.85560 0.93780 0.93280 0.11827 0.22986 0.20843 1.17423 0.81429 0.72921 0.67521 0.92993 0.90500 0.88675 0.22589 0.18467 0.15490 1.17422 0.81427 0.72904 0.68499 0.88891 0.89974 0.93829 0.15797 0.18061 0.22802 1.17471 0.81402 0.81602 0.22073 0.72801 0.82087 0.86690 0.14101 0.05625 0.04342 1.17416 0.81433 0.72735 0.71735 0.93029 0.89962 0.91813 0.20983 0.17908 0.19131 0.51427 0.25848 0.51408 0.22668 0.50350 0.17790 0.51619 0.22831 0.51491 0.23482 0.51396 0.23709 0.51524 0.28329 0.50737 0.27074 0.50708 0.26883 0.51107 0.24628 0.50854 0.25504 0.50723 0.27165 0.50699 0.26814 0.50789 0.27085 0.50703 0.26209 0.51126 0.26916 0.50806 0.25406 0.50737 0.27263 0.50749 0.27120 0.50095 0.24159 0.50470 0.24838 0.50491 0.24763 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 O O O 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 -0.249627 -0.291125 -0.245455 -0.311782 -0.290708 -0.266440 -0.231519 -0.106387 -0.168980 -0.083591 -0.097347 -0.072778 0.363947 -0.369516 0.372198 -0.681099 -0.685312 -0.680103 -0.696057 0.318050 -0.761468 0.227246 0.259244 0.318600 0.255497 0.250268 0.248955 0.201470 0.221891 0.224094 0.242651 0.236425 0.221122 0.224873 0.221257 0.230885 0.219580 0.237888 0.219999 0.221309 0.257469 0.246922 0.247455 0.00000 1.96046852e-01 -2.52432696e-02 1.96809333e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4983 -0.0642 0.5002 0.7090 -119.7563 -118.3659 -130.9159 3.3450 2.4614 -15.6095 3.2564 4.6468 -7.9032 3.3450 2.4614 -15.6095 34.4977 -15.6299 5.8299 9.2277 -6.9772 -35.4841 -4.5967 10.4557 18.8172 -7.6154 -5360.9858 -2480.8018 -785.2535 -267.4650 95.1924 -305.6314 -105.3779 7.8259 -15.1895 -1326.6040 -1074.9753 -633.2247 -75.9856 -26.3894 -134.6102 0 -1071.9248924 4.582E-9 2.511E-5 2.4210685,3.4547626,-5.8758311,2.4869564,1.8299639,-11.6052574 C01 [X(C14H22O7)] 0.1960469 -0.0252433 0.1968093 @ -0.000068851 0.000006418 -0.000020255 0.000025519 0.000016876 0.000061638 -0.000028449 -0.000064181 0.000062662 -0.000019032 0.000058464 -0.000011081 0.000009134 0.000001480 0.000002354 -0.000016631 0.000042108 0.000055159 -0.000006969 -0.000000668 0.000011215 -0.000006072 0.000020029 0.000025294 -0.000027117 0.000003411 -0.000031456 0.000034660 -0.000027410 0.000014168 0.000126804 0.000059933 -0.000005256 0.000025061 -0.000010015 -0.000003150 -0.000028448 -0.000032024 -0.000097579 0.000008927 -0.000001926 0.000017775 0.000039431 -0.000078947 -0.000075559 -0.000003434 0.000012235 0.000002924 0.000005489 -0.000001378 0.000002250 0.000000696 0.000011008 0.000001824 -0.000004589 -0.000000953 0.000007957 -0.000003844 -0.000013630 -0.000017839 0.000001238 0.000001706 0.000008053 -0.000008873 -0.000005105 -0.000006646 -0.000002624 0.000006981 0.000006391 -0.000012897 0.000004965 -0.000002681 -0.000013353 0.000000361 0.000002685 -0.000015889 0.000004055 0.000007714 -0.000001015 0.000003349 -0.000004591 -0.000000140 -0.000002597 -0.000012101 0.000001399 -0.000002574 -0.000004520 0.000000418 -0.000005314 -0.000000854 0.000006783 0.000001319 -0.000002892 -0.000003442 0.000001986 -0.000002388 0.000004333 0.000004701 0.000003581 -0.000005305 -0.000000526 0.000005284 0.000000486 -0.000007040 -0.000000626 0.000000925 -0.000004112 -0.000002660 -0.000003198 -0.000008155 -0.000002779 -0.000001871 0.000000386 -0.000003529 -0.000002250 0.000000194 -0.000001187 0.000000869 0.000002686 0.000001432 -0.000003513 -0.000000686 0.000001049 -0.000002562 0.000000480 0.000003145 -0.000001802 0.000002111 0.000005075 280.14559999999983 AuxInfo=1/0/N:21,18,19,16,17,14,20,12,8,10,9,11,15,13,7,6,5,1,4,2,3/E:(2,3)(4,5)/CRV:7.3,15.1/rA:43OOOOOOO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s5s8s9;s1s3s9;s4s8;s2s3;s6s12;s4s6;s13;s13;s15;s15;s5s7;s20;s8;s9;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000117426 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H22O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.14559999999983 0 1 AuxInfo=1/0/N:21,18,19,16,17,14,20,12,8,10,9,11,15,13,7,6,5,1,4,2,3/E:(2,3)(4,5)/CRV:7.3,15.1/rA:43OOOOOOO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s5s8s9;s1s3s9;s4s8;s2s3;s6s12;s4s6;s13;s13;s15;s15;s5s7;s20;s8;s9;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10584.inp" -scrdir="/scratch/" chk=000117426-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000117426 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000381 0.000075 0.096569 0.026320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.560666e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1900.7437027911 254 592 254 81 81 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 43 43 43 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 0 280.14559999999983 AuxInfo=1/0/N:21,18,19,16,17,14,20,12,8,10,9,11,15,13,7,6,5,1,4,2,3/E:(2,3)(4,5)/CRV:7.3,15.1/rA:43OOOOOOO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s5s8s9;s1s3s9;s4s8;s2s3;s6s12;s4s6;s13;s13;s15;s15;s5s7;s20;s8;s9;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.159786 0.000000 2.452190 2.372423 0.000000 3.733334 5.095104 5.875381 0.000000 3.101549 3.712041 4.492368 3.167174 0.000000 4.414437 6.647351 6.755593 2.362210 5.056315 0.000000 5.104458 4.525456 6.160299 3.819371 2.341598 6.144757 0.000000 1.491284 3.042381 3.435306 2.441090 2.472698 3.690234 4.036981 0.000000 2.422519 1.475426 2.387253 4.469653 2.445699 6.076656 3.801249 2.416446 0.000000 2.417799 2.447744 3.571715 3.013246 1.483685 4.882185 2.780880 1.543023 1.538115 0.000000 1.474796 2.390958 1.447574 4.776718 3.141405 5.819697 5.050623 2.427255 1.554142 2.462822 0.000000 2.427533 4.551664 4.774976 1.485067 2.819735 2.372097 4.329164 1.529537 3.769555 2.603030 3.647446 0.000000 3.209901 1.499162 1.489428 5.940364 4.790337 7.064099 5.950360 3.630993 2.433737 3.562381 2.394607 5.133146 0.000000 3.023916 5.512773 5.346305 2.395524 4.338597 1.475119 5.828220 2.577708 4.939185 3.980092 4.474358 1.546689 5.767174 0.000000 4.721187 6.316298 6.941447 1.501867 4.643121 1.477566 5.188295 3.581874 5.828997 4.439783 5.958387 2.424707 7.000453 2.361455 0.000000 3.509195 2.464679 2.486461 5.844638 5.529482 6.646821 6.597768 3.745352 3.488509 4.143240 3.313023 5.122294 1.531203 5.413121 6.632725 0.000000 4.622797 2.473698 2.437970 7.387267 5.915375 8.590605 6.878501 5.105236 3.470099 4.802200 3.552327 6.616395 1.528006 7.288826 8.491795 2.570334 0.000000 5.277413 6.354501 7.198927 2.468108 5.503232 2.490931 5.743769 4.063569 6.221278 4.929367 6.455393 3.378046 6.979692 3.140658 1.536097 6.342621 8.426976 0.000000 5.973832 7.539828 8.254030 2.466769 5.305016 2.430452 5.521186 4.838218 6.921717 5.442240 7.148626 3.555922 8.353044 3.621794 1.525960 8.091071 9.819464 2.571488 0.000000 4.471828 4.564891 5.750364 3.537499 1.413847 5.682679 1.246668 3.609490 3.493230 2.467324 4.472350 3.736782 5.846393 5.274330 4.968002 6.578650 6.857475 5.804724 5.304607 0.000000 5.362797 5.916925 6.786484 4.307909 2.394491 6.163879 2.469202 4.693661 4.687183 3.774482 5.414362 4.466646 7.103540 5.911395 5.577157 7.895916 8.089781 6.663407 5.585767 1.510383 0.000000 2.137078 2.945265 3.595586 2.715593 3.390879 3.807146 4.512157 1.108931 2.874900 2.167229 2.988215 2.175562 3.423974 2.777662 3.592768 3.133354 4.919914 3.635174 4.997802 4.354839 5.573919 0.000000 3.331720 2.132591 3.002611 5.194508 2.579456 6.936129 3.707696 3.379971 1.102843 2.213298 2.245370 4.577356 3.103802 5.856052 6.631156 4.377036 3.741470 7.113632 7.585554 3.383604 4.440891 3.931500 0.000000 3.368140 2.595851 4.301565 3.058682 2.121586 5.177262 2.285867 2.226576 2.208736 1.101205 3.407647 3.149065 3.925987 4.488024 4.439722 4.360033 5.068979 4.691518 5.375908 2.498182 3.978182 2.417328 2.741066 0.000000 2.086679 3.329745 2.049861 5.358013 3.369076 6.288401 5.465781 3.201789 2.283063 3.154108 1.099094 4.138531 3.276265 4.955951 6.547278 4.297763 4.172717 7.227926 7.623463 4.697957 5.373308 3.943222 2.545595 4.180921 0.000000 2.653590 4.984304 5.008470 2.118420 2.500097 2.892677 4.300790 2.164779 3.918307 2.845366 3.707999 1.103591 5.590589 2.207714 3.081799 5.819514 7.003298 4.289266 3.853988 3.435636 3.837692 3.086485 4.529348 3.565928 3.911315 0.000000 3.153139 6.042501 5.457396 3.311820 4.763246 2.084349 6.526096 3.188613 5.345491 4.574812 4.597562 2.226557 6.129283 1.098863 3.277869 5.857529 7.611421 4.166887 4.322015 5.807797 6.265668 3.561793 6.206761 5.256627 4.872027 2.438415 0.000000 3.048957 5.237622 5.066111 2.934814 4.854739 2.142319 6.241315 2.654466 4.954505 4.160013 4.465240 2.209655 5.321537 1.109085 2.827578 4.708842 6.835310 3.048266 4.265375 5.838591 6.672345 2.428853 5.976916 4.572537 5.113822 3.089254 1.804959 0.000000 4.103258 3.427408 2.800182 6.729143 6.451576 7.262926 7.660057 4.597638 4.368600 5.126279 3.903712 5.890817 2.170763 5.979946 7.413989 1.103403 2.787594 7.105788 8.905716 7.574549 8.838832 4.023268 5.203489 5.430233 4.749257 6.557422 6.287139 5.204264 0.000000 4.350386 2.689636 3.437806 6.105033 5.952685 7.064770 6.643008 4.266392 3.971310 4.493468 4.158561 5.630439 2.171971 5.973557 6.856557 1.103542 2.872143 6.361082 8.287844 6.827688 8.237675 3.489900 4.798310 4.438177 5.189678 6.416873 6.562317 5.221982 1.795547 0.000000 2.844686 2.740648 2.684506 4.960007 5.080877 5.579134 6.273075 2.970526 3.424358 3.717724 3.113266 4.207498 2.175865 4.357274 5.639199 1.101711 3.512770 5.380951 7.124282 6.173964 7.443597 2.264307 4.459220 4.000529 4.130729 4.983873 4.833794 3.612860 1.787805 1.798488 0.000000 4.855089 2.682297 2.673755 7.640916 5.724405 8.994038 6.671734 5.375690 3.352219 4.823153 3.557700 6.860680 2.169997 7.694726 8.865092 3.513383 1.102120 8.947159 10.105296 6.599330 7.733465 5.391364 3.293282 5.143359 3.959414 7.094753 7.972765 7.382893 3.809005 3.846507 4.331985 0.000000 5.361030 2.764370 3.405749 7.717463 6.416412 9.029743 7.039810 5.598301 4.029707 5.211476 4.401233 7.124952 2.169533 7.814035 8.790794 2.809595 1.103214 8.562262 10.112378 7.209499 8.534075 5.254003 4.289497 5.250715 5.124374 7.611675 8.256045 7.291124 3.094226 2.669676 3.837205 1.794404 0.000000 5.040783 3.433615 2.690015 8.093044 6.737205 9.061492 7.882251 5.736949 4.311778 5.644925 4.041727 7.199887 2.169847 7.698085 9.111731 2.850839 1.103589 9.035144 10.492253 7.778318 8.958100 5.532397 4.625454 6.008212 4.544585 7.581680 7.911431 7.179955 2.621993 3.290521 3.815471 1.793663 1.795165 0.000000 6.187767 7.395595 8.135398 3.433869 6.546472 2.811190 6.775888 5.071628 7.288971 6.015438 7.435402 4.276909 7.936236 3.742100 2.178931 7.185163 9.385330 1.103768 2.801294 6.827681 7.592493 4.625073 8.198303 5.794962 8.186494 5.129547 4.644204 3.616935 7.865142 7.189504 6.199349 9.954336 9.508792 9.938970 0.000000 5.721645 6.289585 7.478821 2.690718 5.490431 3.436817 5.280619 4.355461 6.240412 4.904071 6.731288 3.870394 7.091237 4.000550 2.174864 6.526468 8.462408 1.103453 2.865151 5.564232 6.500665 3.892400 7.053655 4.431206 7.550530 4.747984 5.068226 3.924005 7.385458 6.391519 5.676419 8.945251 8.485403 9.168179 1.796285 0.000000 4.704435 5.714444 6.443905 2.742882 5.457075 2.711756 5.922478 3.609232 5.743317 4.636187 5.871174 3.244888 6.171819 2.870957 2.188012 5.393531 7.612479 1.103803 3.520769 5.968452 6.972443 2.959243 6.723319 4.463390 6.719562 4.292377 3.905205 2.413041 6.097581 5.420282 4.418887 8.219401 7.743731 8.152598 1.792904 1.788815 0.000000 5.909676 7.714589 8.266341 2.682646 5.037242 2.642954 5.459096 4.918807 6.901661 5.451108 7.050152 3.512252 8.532674 3.707181 2.162516 8.430162 9.989553 3.511994 1.101737 5.031394 5.041586 5.308168 7.472561 5.541895 7.373463 3.483349 4.192985 4.568646 9.234917 8.735993 7.474283 10.178982 10.377313 10.654813 3.813400 3.846272 4.336640 0.000000 6.455453 7.593464 8.602362 2.738656 5.362921 3.396205 5.100820 5.172392 7.037882 5.509949 7.493526 4.086550 8.556731 4.432885 2.168744 8.344938 9.964456 2.821801 1.103056 5.097941 5.420756 5.281013 7.625547 5.243333 8.018091 4.404950 5.233015 4.988333 9.238839 8.422154 7.452959 10.216572 10.164233 10.721761 3.129430 2.672695 3.844528 1.795846 0.000000 6.764342 8.445165 9.066675 3.431053 6.367885 2.706586 6.607835 5.699965 7.891121 6.442119 8.023735 4.390893 9.168749 4.112119 2.169240 8.774087 10.657597 2.841588 1.103638 6.407577 6.651880 5.761176 8.606319 6.379150 8.506327 4.728101 4.723259 4.663437 9.524402 8.959218 7.763984 11.008156 10.940091 11.279031 2.623757 3.264640 3.823636 1.794151 1.795220 0.000000 5.490639 6.478166 7.236933 3.874392 2.821732 5.507695 3.037265 4.744966 5.259502 4.141065 5.821685 4.161385 7.604609 5.470900 4.951499 8.235314 8.723860 6.169740 4.754973 2.141204 1.105517 5.616312 5.203123 4.358696 5.806217 3.480391 5.804186 6.336857 9.162576 8.599285 7.649792 8.467423 9.185192 9.552354 7.006707 6.082354 6.604553 4.098859 4.648416 5.777547 0.000000 5.219967 5.983654 6.518706 4.872806 2.518590 6.520641 3.277872 4.857118 4.621102 3.988910 5.137982 4.703906 7.032118 6.099978 6.157450 7.949843 7.952390 7.316440 6.266483 2.165284 1.101395 5.847108 4.261367 4.437571 4.881571 3.911467 6.281346 6.885189 8.816014 8.411044 7.539843 7.508333 8.512332 8.749264 8.250230 7.272924 7.529328 5.629815 6.250895 7.308334 1.782851 0.000000 6.376067 6.579034 7.644765 5.139042 3.318331 7.081814 2.657490 5.645560 5.442658 4.590774 6.324781 5.469684 7.854977 6.921882 6.362858 8.692278 8.737035 7.372802 6.224928 2.148668 1.099940 6.452264 5.065275 4.608125 6.292977 4.902885 7.325090 7.660010 9.669500 8.946788 8.304307 8.317218 9.101516 9.658706 8.285188 7.079650 7.748407 5.711095 5.897426 7.276493 1.791159 1.810418 0.000000 C14H22O7 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 0 280.14559999999983 AuxInfo=1/0/N:21,18,19,16,17,14,20,12,8,10,9,11,15,13,7,6,5,1,4,2,3/E:(2,3)(4,5)/CRV:7.3,15.1/rA:43OOOOOOO1CCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s5s8s9;s1s3s9;s4s8;s2s3;s6s12;s4s6;s13;s13;s15;s15;s5s7;s20;s8;s9;s10;s11;s12;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4245381 0.2088788 0.1641985 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= 14535 NPrTT= 73660 LenC2= 12833 LenP2D= 40321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.01D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 248 248 248 248 248 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1071.48695926766 -1071.63277042976 -0.145811162095 -1071.71828821111 -0.085517781349 -1070.97686946289 0.741418748216 -1071.85835883805 -0.881489375156 -1071.90524846234 -0.046889624292 -1071.92356088174 -0.018312419400 -1071.92454935390 -0.000988472157 -1071.92458721548 -0.000037861585 -1071.92459093895 -0.000003723475 -1071.92485590100 -0.000264962041 -1071.92485620994 -0.000000308946 -1071.92485615924 0.000000050700 -1071.92485635858 -0.000000199338 -1071.92485639351 -0.000000034931 -1071.92485639433 -0.000000000816 -1071.92485639436 -0.000000000036 -1071.92485639436 0.000000000006 -1071.92485639 18 1.067041223698e+03 -6.310638759012e+03 2.270928976129e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713489. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.64D+02 3.94D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 7.79D+01 2.61D+00. 129 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.90D-01 5.41D-02. 129 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 6.16D-05 7.91D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 3.79D-09 3.91D-06. 4 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 3.42D-13 5.30D-08. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 2.16D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.59D-15 Solved reduced A of dimension 603 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.828 -13.320 164.866 -2.205 -3.286 147.171 271.367 -17.982 251.627 -8.638 10.767 281.265 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4271.500S 2017-08-21T15:02:36.000+02:00 -18.81290 -18.78530 -18.78260 -18.78041 -18.77230 -18.76939 -18.76859 -10.03870 -10.01659 -10.01191 -10.00589 -9.97667 -9.97370 -9.96891 -9.96098 -9.95161 -9.91360 -9.89480 -9.89432 -9.89073 -9.88782 -1.01638 -1.00726 -0.98360 -0.94984 -0.93823 -0.91296 -0.89668 -0.74762 -0.74420 -0.71694 -0.68498 -0.67340 -0.63968 -0.63843 -0.63061 -0.58712 -0.57402 -0.55039 -0.53340 -0.52387 -0.50531 -0.47916 -0.46832 -0.45632 -0.44908 -0.43751 -0.43003 -0.42073 -0.41804 -0.41421 -0.40960 -0.40059 -0.39821 -0.38944 -0.37910 -0.37265 -0.36655 -0.36221 -0.35662 -0.35257 -0.34890 -0.34647 -0.33998 -0.33711 -0.33509 -0.32784 -0.32636 -0.32165 -0.30651 -0.29702 -0.29594 -0.28420 -0.27863 -0.26585 -0.24836 -0.23720 -0.23347 -0.22285 -0.21974 -0.21237 -0.05195 0.00667 0.02201 0.04852 0.05744 0.06657 0.07843 0.08146 0.08612 0.09543 0.10027 0.10541 0.10625 0.10926 0.11513 0.11846 0.11934 0.12108 0.12359 0.12790 0.12916 0.13752 0.14062 0.15035 0.15366 0.16032 0.16362 0.16570 0.17052 0.17207 0.17925 0.18069 0.18341 0.18453 0.18672 0.19035 0.19624 0.19978 0.20942 0.21324 0.21621 0.22709 0.23770 0.23953 0.24802 0.25292 0.25993 0.26373 0.26928 0.27067 0.27845 0.28491 0.29365 0.29598 0.30637 0.31463 0.32029 0.32523 0.32827 0.33217 0.34184 0.34785 0.35043 0.35885 0.36550 0.37413 0.37623 0.38364 0.39197 0.40443 0.40532 0.41053 0.42072 0.43012 0.43765 0.44090 0.46707 0.47666 0.48631 0.50091 0.51205 0.52745 0.53227 0.54824 0.56796 0.58519 0.60326 0.62152 0.63897 0.64999 0.67560 0.69670 0.76052 0.77553 0.78761 0.80222 0.81643 0.83380 0.83517 0.85913 0.86681 0.87145 0.88425 0.88859 0.90715 0.91342 0.92048 0.93991 0.95045 0.95557 0.97092 0.98944 0.99931 1.01234 1.02272 1.02499 1.04640 1.05117 1.05976 1.06203 1.07495 1.07827 1.08785 1.09534 1.09968 1.10687 1.10880 1.11118 1.12414 1.12685 1.14418 1.14919 1.18308 1.19045 1.20262 1.22263 1.23473 1.25346 1.26334 1.28147 1.32142 1.35291 1.36240 1.37783 1.48738 1.63127 1.71344 1.72581 1.79128 1.81954 1.83683 1.86712 22.36202 22.39519 22.43519 22.46867 22.51829 22.55206 22.58829 22.60238 22.60847 22.62367 22.62750 22.64006 22.64174 22.66521 41.51065 41.51962 41.52589 41.53119 41.56647 41.57722 41.57889 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 O O O 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 -0.249664 -0.291290 -0.245655 -0.311961 -0.290672 -0.266671 -0.231472 -0.106415 -0.169000 -0.083339 -0.097151 -0.072972 0.364464 -0.369437 0.372879 -0.681300 -0.685480 -0.680349 -0.696208 0.317900 -0.761393 0.227319 0.259158 0.318588 0.255451 0.250271 0.248946 0.201463 0.221919 0.224120 0.242706 0.236427 0.221147 0.224885 0.221288 0.230922 0.219603 0.237854 0.220013 0.221321 0.257444 0.246906 0.247432 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O O C C C C C C C C C C C C C C -0.249664 -0.291290 -0.245655 -0.311961 -0.290672 -0.266671 -0.231472 0.120904 0.090158 0.235249 0.158300 0.177300 0.364464 0.080972 0.372879 0.007445 -0.003021 -0.008536 -0.017021 0.317900 -0.009612 0.00000 1.83469319e-01 7.23786207e-02 -1.97901053e-01 1.98827708e+02 -1.33199514e+01 1.64866094e+02 -2.20500795e+00 -3.28588940e+00 1.47171487e+02 -0.0007 -0.0003 0.0000 3.6387 6.0502 7.0425 16.9234 21.9635 43.7097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7730 21.8281 43.6686 45.7902 50.4911 55.2247 65.9431 70.1942 86.9648 126.7768 164.4941 172.3559 186.0417 190.7297 210.4021 216.4651 224.5972 242.0340 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