Gaussian 09 GINC-KIMIK2064 CBGUSER 000092972 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 368.1645999999998 0 1 AuxInfo=1/0/N:27,26,25,24,22,17,16,23,21,20,19,18,15,14,13,12,6,11,10,9,8,7,5,4,3,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:49OOOOOO1O1O1O1O1O1CCCCCC3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2s12;s3s12;s4s13;s5s14;s6s15;s1s7;s2s8;s3s9;s4s10;s18;s5s11;s19;s20;s21;s23;s12;s13;s14;s15;s16;s16;s17;s22;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17387.inp" -scrdir="/scratch/" chk=000092972.chk nprocshared=4 mem=3GB #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 000092972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 22 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 18 13 19 14 20 15 21 16 23 17 18 19 20 21 23 13 14 28 15 29 16 30 17 31 32 33 34 22 24 25 26 35 36 37 27 38 39 40 41 42 43 44 45 46 47 48 49 1.4315 1.3633 1.4327 1.3627 1.435 1.3618 1.4236 1.3667 1.4251 1.366 1.2271 1.2235 1.2235 1.2235 1.2236 1.2236 1.5387 1.5358 1.0978 1.5346 1.0954 1.525 1.0978 1.5149 1.0974 1.0972 1.0954 1.1038 1.4987 1.4987 1.4987 1.4988 1.0931 1.0938 1.0929 1.4987 1.0928 1.0938 1.0928 1.093 1.0937 1.0929 1.0926 1.0937 1.0927 1.0927 1.0937 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 14 15 16 1 1 1 13 13 14 2 2 2 12 12 15 3 3 3 12 12 16 4 4 4 13 13 17 5 5 5 14 14 32 6 6 15 1 1 7 2 2 8 3 3 9 4 4 10 18 18 18 35 35 36 5 5 11 19 19 19 38 38 39 20 20 20 41 41 42 21 21 21 44 44 45 23 23 23 47 47 48 1 2 3 4 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 18 19 20 21 23 13 14 28 14 28 28 12 15 29 15 29 29 12 16 30 16 30 30 13 17 31 17 31 31 14 32 33 32 33 33 15 34 34 7 22 22 8 24 24 9 25 25 10 26 26 35 36 37 36 37 37 11 27 27 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 115.4254 115.3879 115.2963 115.7288 115.6722 109.9485 107.2572 109.5556 115.4757 106.7143 107.7879 107.2553 109.6821 109.9354 116.969 106.5504 106.309 107.8828 106.9974 110.5378 114.0443 107.9645 109.4064 107.9427 107.6638 111.4074 113.8743 111.1392 104.7975 108.8413 108.9087 110.6396 109.6902 111.985 106.7183 124.2733 120.4376 115.2887 126.4345 109.5129 124.0526 126.4757 109.4666 124.0578 126.5617 109.3822 124.0562 126.1273 109.8133 124.0594 109.7974 109.3697 109.8136 108.5764 110.6581 108.5931 126.1845 109.761 124.0545 109.8168 109.3662 109.8194 108.5633 110.6506 108.5915 109.8361 109.3761 109.7986 108.5473 110.617 108.6333 109.815 109.3823 109.7588 108.4346 110.623 108.7961 109.7534 109.3704 109.9171 108.7484 110.5923 108.4265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 12 12 19 19 19 13 13 20 20 20 14 14 21 21 21 15 15 23 23 23 16 16 1 1 1 14 14 14 28 28 28 1 1 1 13 13 13 28 28 28 2 2 2 12 12 12 29 29 29 3 3 3 12 12 12 30 30 30 4 4 13 13 31 31 1 1 1 7 7 7 2 2 2 8 8 8 3 3 3 9 9 9 4 4 4 10 10 10 5 5 5 11 11 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 12 12 12 18 18 13 13 13 19 19 14 14 14 20 20 15 15 15 21 21 16 16 16 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 14 28 7 22 12 15 29 8 24 12 16 30 9 25 13 17 31 10 26 14 32 33 11 27 2 15 29 2 15 29 2 15 29 3 16 30 3 16 30 3 16 30 4 17 31 4 17 31 4 17 31 5 32 33 5 32 33 5 32 33 6 34 6 34 6 34 35 36 37 35 36 37 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 46 47 48 49 47 48 49 147.3383 -86.3695 30.3628 -0.0093 179.9726 145.5712 -86.4439 30.1066 0.0049 179.977 149.0935 -87.792 31.2563 0.0113 179.9778 -90.0213 146.64 32.2624 -0.0076 179.9738 179.9981 -60.4504 56.5474 0.0052 179.9757 48.7096 -74.9156 166.4046 -72.7918 163.583 44.9032 167.4462 43.821 -74.8588 -67.6658 173.6285 51.8159 55.2732 -63.4325 174.7549 174.4451 55.7394 -66.0732 174.9397 -65.5812 52.4913 -62.6832 56.7959 174.8683 56.1263 175.6054 -66.3221 179.3454 60.2815 -58.0107 -61.4462 179.4899 61.1977 59.5679 -59.4961 -177.7883 4.0438 -175.7277 -115.5932 64.6353 122.7501 -57.0214 60.8396 179.8812 -61.047 -119.178 -0.1364 118.9354 60.9415 179.9767 -60.952 -119.0856 -0.0504 119.0209 -60.0232 -179.0566 61.8276 119.9443 0.9109 -118.2049 -57.2382 -176.1249 64.5806 122.7437 3.857 -115.4376 -64.148 176.6263 57.6952 115.8233 -3.4025 -122.3336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 109444 LenC2= 18427 LenP2D= 55947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.60D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00068 0.00169 0.00310 0.00452 0.00566 0.00675 0.00730 0.00785 0.00959 0.01000 0.01207 0.01304 0.01363 0.01667 0.02174 0.02349 0.02570 0.02610 0.03057 0.03610 0.03674 0.03893 0.04156 0.04247 0.04301 0.04580 0.04701 0.04802 0.05099 0.05155 0.05509 0.05516 0.05655 0.05841 0.06312 0.07076 0.07199 0.07289 0.07351 0.07445 0.07452 0.07534 0.07564 0.07623 0.07649 0.07774 0.08082 0.08228 0.08436 0.11468 0.13694 0.15631 0.15796 0.15932 0.15993 0.16001 0.16002 0.16007 0.16011 0.16043 0.16109 0.16305 0.16400 0.16464 0.16506 0.16674 0.16705 0.16948 0.17601 0.18360 0.18708 0.20039 0.21037 0.21628 0.22092 0.22676 0.23681 0.24506 0.24742 0.24952 0.25001 0.25053 0.25117 0.25152 0.25375 0.25514 0.25925 0.26281 0.26580 0.27573 0.29151 0.30300 0.30729 0.30857 0.31406 0.31724 0.32476 0.32553 0.32606 0.32728 0.33289 0.33321 0.33895 0.33950 0.33966 0.34050 0.34149 0.34285 0.34359 0.34372 0.34382 0.34403 0.34429 0.34463 0.34474 0.34481 0.34496 0.34501 0.34512 0.34569 0.34575 0.34662 0.34769 0.38960 0.40182 0.40609 0.41743 0.42240 0.43958 0.46603 0.51452 0.52571 0.52645 0.53053 0.81742 0.92209 0.93651 0.93907 0.93974 0.94297 RFO step: Lambda=-9.71752385D-08. 1 2 3 0.00168655 0.00000181 0.00000000 0.00000165 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 2.80308 2.68455 2.81538 2.66126 2.81490 2.66524 2.77690 2.68008 2.80985 2.67095 2.36307 2.35731 2.36147 2.35775 2.35541 2.35907 2.89750 2.91415 2.09452 2.92031 2.08887 2.90920 2.08988 2.91011 2.09932 2.08421 2.07818 2.10378 2.84175 2.85012 2.85697 2.84778 2.08510 2.07741 2.08765 2.85249 2.08873 2.07916 2.08005 2.08242 2.07807 2.08922 2.08201 2.07789 2.08815 2.08975 2.07875 2.08073 2.01625 2.04073 2.03862 2.02359 2.02606 1.86949 1.90669 1.88953 2.07386 1.85938 1.85803 1.97788 1.82079 1.89769 1.95884 1.89954 1.90666 1.94994 1.84726 1.88728 1.98802 1.87416 1.91527 1.86581 1.92664 1.91411 1.98769 1.89979 1.86935 1.88681 1.91728 1.84597 1.90869 1.96806 1.93527 2.15475 2.14257 1.98365 2.12782 1.92321 2.23212 2.14630 1.92905 2.20774 2.15629 1.92058 2.20626 2.13485 1.91954 2.22879 1.92611 1.91647 1.89929 1.92211 1.88915 1.91030 2.14093 1.92398 2.21812 1.89642 1.91518 1.94320 1.88916 1.88775 1.93080 1.93562 1.91292 1.90642 1.92480 1.88725 1.89616 1.93648 1.91745 1.89895 1.93059 1.87721 1.90218 1.90035 1.91571 1.93810 1.89262 1.88497 1.93102 2.55672 -1.45882 0.55778 -0.03111 3.10230 1.82198 -2.32547 -0.29266 0.01218 -3.11582 1.65064 -2.45954 -0.40816 0.01011 -3.12038 -2.61640 1.49624 -0.55944 0.15733 -2.98340 -1.55443 0.52715 2.61662 -0.07053 3.05324 1.12990 -0.92713 -3.03968 -1.03901 -3.09604 1.07459 -3.13419 1.09197 -1.02058 -1.10678 3.08433 0.95986 1.04385 -1.04823 3.11049 3.13971 1.04764 -1.07683 3.11793 -1.03256 1.05161 -1.01708 1.11562 -3.08340 1.09137 -3.05912 -0.97495 3.12936 1.04235 -1.11940 -1.00473 -3.09174 1.02970 1.09682 -0.99018 3.13125 -0.30425 2.90717 -2.40308 0.80834 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2.80291 2.68437 2.81516 2.66150 2.81481 2.66528 2.77671 2.68052 2.80975 2.67114 2.36310 2.35736 2.36140 2.35775 2.35529 2.35899 2.89762 2.91413 2.09452 2.92023 2.08887 2.90924 2.08989 2.91022 2.09934 2.08422 2.07818 2.10375 2.84176 2.85008 2.85696 2.84773 2.08508 2.07743 2.08767 2.85248 2.08872 2.07915 2.08006 2.08243 2.07806 2.08921 2.08195 2.07793 2.08817 2.08976 2.07875 2.08073 2.01636 2.04067 2.03857 2.02347 2.02604 1.86947 1.90680 1.88964 2.07382 1.85928 1.85799 1.97796 1.82088 1.89776 1.95873 1.89938 1.90669 1.94998 1.84751 1.88725 1.98794 1.87415 1.91510 1.86591 1.92660 1.91420 1.98764 1.89976 1.86930 1.88653 1.91733 1.84612 1.90873 1.96819 1.93518 2.15462 2.14255 1.98380 2.12785 1.92327 2.23203 2.14628 1.92893 2.20788 2.15628 1.92054 2.20630 2.13478 1.91943 2.22898 1.92618 1.91647 1.89924 1.92219 1.88916 1.91020 2.14089 1.92386 2.21828 1.89647 1.91520 1.94310 1.88928 1.88766 1.93081 1.93553 1.91295 1.90646 1.92479 1.88720 1.89624 1.93654 1.91754 1.89876 1.93070 1.87734 1.90196 1.90024 1.91585 1.93798 1.89275 1.88496 1.93100 2.55679 -1.45874 0.55793 -0.03141 3.10181 1.82191 -2.32558 -0.29265 0.01206 -3.11586 1.65090 -2.45918 -0.40789 0.00973 -3.12075 -2.61698 1.49569 -0.55996 0.15807 -2.98251 -1.55440 0.52709 2.61656 -0.07116 3.05268 1.13031 -0.92681 -3.03923 -1.03870 -3.09583 1.07494 -3.13371 1.09235 -1.02006 -1.10706 3.08375 0.95956 1.04361 -1.04877 3.11022 3.13927 1.04689 -1.07730 3.11814 -1.03236 1.05168 -1.01677 1.11591 -3.08323 1.09143 -3.05907 -0.97503 3.12856 1.04164 -1.12012 -1.00535 -3.09227 1.02916 1.09602 -0.99091 3.13052 -0.30445 2.90694 -2.40334 0.80805 1.77861 -1.29318 0.88021 3.00242 -1.19033 -2.27037 -0.14817 1.94227 1.52572 -2.69483 -0.55137 -1.60161 0.46103 2.60448 -0.72122 -2.85047 1.35702 2.43189 0.30264 -1.77306 -0.69208 -2.83258 1.36986 2.45059 0.31010 -1.77064 -1.46294 2.75080 0.61012 1.65991 -0.40953 -2.55021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000016 0.009238 0.001687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.741721e-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 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 22 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 18 13 19 14 20 15 21 16 23 17 18 19 20 21 23 13 14 28 15 29 16 30 17 31 32 33 34 22 24 25 26 35 36 37 27 38 39 40 41 42 43 44 45 46 47 48 49 1.4833 1.4206 1.4898 1.4083 1.4896 1.4104 1.4695 1.4182 1.4869 1.4134 1.2505 1.2474 1.2496 1.2477 1.2464 1.2484 1.5333 1.5421 1.1084 1.5454 1.1054 1.5395 1.1059 1.54 1.1109 1.1029 1.0997 1.1133 1.5038 1.5082 1.5118 1.507 1.1034 1.0993 1.1047 1.5095 1.1053 1.1002 1.1007 1.102 1.0997 1.1056 1.1018 1.0996 1.105 1.1058 1.1 1.1011 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 12 13 14 15 16 1 1 1 13 13 14 2 2 2 12 12 15 3 3 3 12 12 16 4 4 4 13 13 17 5 5 5 14 14 32 6 6 15 1 1 7 2 2 8 3 3 9 4 4 10 18 18 18 35 35 36 5 5 11 19 19 19 38 38 39 20 20 20 41 41 42 21 21 21 44 44 45 23 23 23 47 47 48 1 2 3 4 5 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 18 19 20 21 23 13 14 28 14 28 28 12 15 29 15 29 29 12 16 30 16 30 30 13 17 31 17 31 31 14 32 33 32 33 33 15 34 34 7 22 22 8 24 24 9 25 25 10 26 26 35 36 37 36 37 37 11 27 27 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 115.5226 116.9254 116.8041 115.9431 116.0848 107.1137 109.2451 108.2623 118.8236 106.5347 106.4572 113.3243 104.3234 108.7295 112.2331 108.8355 109.2435 111.7236 105.8401 108.1334 113.9051 107.3817 109.7371 106.9031 110.3884 109.6704 113.8863 108.8501 107.1061 108.1065 109.852 105.7661 109.3598 112.7615 110.8829 123.4578 122.7604 113.6548 121.915 110.1918 127.8913 122.9741 110.5266 126.4942 123.5463 110.041 126.4093 122.318 109.9814 127.7005 110.3579 109.8056 108.8214 110.129 108.2401 109.4522 122.666 110.2361 127.0889 108.6569 109.7319 111.3372 108.2407 108.1602 110.6268 110.9026 109.6025 109.2298 110.2827 108.1313 108.6421 110.9518 109.8616 108.802 110.6146 107.5563 108.9868 108.8822 109.7618 111.0449 108.4393 108.0006 110.6396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 12 12 19 19 19 13 13 20 20 20 14 14 21 21 21 15 15 23 23 23 16 16 1 1 1 14 14 14 28 28 28 1 1 1 13 13 13 28 28 28 2 2 2 12 12 12 29 29 29 3 3 3 12 12 12 30 30 30 4 4 13 13 31 31 1 1 1 7 7 7 2 2 2 8 8 8 3 3 3 9 9 9 4 4 4 10 10 10 5 5 5 11 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 12 12 12 18 18 13 13 13 19 19 14 14 14 20 20 15 15 15 21 21 16 16 16 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 13 14 28 7 22 12 15 29 8 24 12 16 30 9 25 13 17 31 10 26 14 32 33 11 27 2 15 29 2 15 29 2 15 29 3 16 30 3 16 30 3 16 30 4 17 31 4 17 31 4 17 31 5 32 33 5 32 33 5 32 33 6 34 6 34 6 34 35 36 37 35 36 37 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 46 47 48 49 47 48 146.4891 -83.5845 31.9586 -1.7824 177.7485 104.392 -133.2396 -16.7683 0.6979 -178.5233 94.5747 -140.9213 -23.3858 0.5792 -178.7849 -149.9086 85.7285 -32.0535 9.0143 -170.9364 -89.0623 30.2033 149.9213 -4.0412 174.9377 64.7385 -53.1206 -174.1609 -59.531 -177.39 61.5697 -179.5757 62.5652 -58.4751 -63.4136 176.7193 54.9962 59.808 -60.059 178.2178 179.8924 60.0253 -61.6978 178.6442 -59.1614 60.2527 -58.2744 63.9201 -176.6659 62.5308 -175.2747 -55.8606 179.299 59.7225 -64.1368 -57.5669 -177.1435 58.9973 62.8434 -56.7331 179.4076 -17.432 166.5684 -137.6861 46.3143 101.9159 -74.0837 50.5194 172.105 -68.1129 -129.9851 -8.3995 111.3826 87.5637 -154.2666 -31.453 -91.6235 26.5462 149.3598 -41.2368 -163.2366 77.8427 139.4218 17.422 -101.4987 -39.8813 -162.5084 78.2551 140.1714 17.5443 -101.6922 -83.9247 157.5146 34.8617 94.9978 -23.5629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.1645999999998 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2.465389 5.600814 6.858582 7.669451 4.663425 3.785764 4.685274 4.669427 5.020396 5.021263 6.448493 1.508216 4.476200 6.958442 7.070166 7.449165 0.000000 4.378427 4.292204 2.395057 7.214454 6.063741 6.994901 5.884806 4.987777 2.466079 8.955934 6.233633 4.582661 5.067271 3.784406 6.219688 4.720310 6.076105 5.168364 4.330314 1.511845 8.550473 5.460034 6.624508 4.135034 0.000000 5.409754 6.059410 7.548197 2.396467 5.980312 4.103752 5.307268 7.036563 8.302358 2.474254 7.854279 5.071338 4.784996 6.430516 3.752882 6.719099 4.405075 5.510011 7.033861 8.359669 1.506983 6.386972 6.748893 8.307626 9.533061 0.000000 5.780607 6.898656 5.817356 5.695301 2.398361 7.799880 4.572285 6.625404 6.440417 7.718535 2.471776 4.754066 5.667529 4.434225 6.443211 3.776499 7.406022 5.586241 7.219191 6.625322 6.610779 7.004934 1.509472 8.610183 8.007911 6.319426 0.000000 2.111668 3.443054 3.432542 2.515323 2.559444 4.072870 2.342638 4.343407 4.234017 4.832000 4.170429 1.108371 2.132317 2.138925 2.774230 2.786736 3.512793 2.535484 4.323649 4.250703 3.877937 3.994207 3.422462 5.643246 5.585331 4.346679 3.945701 0.000000 3.386509 2.121102 3.537612 2.678348 3.219068 4.543977 4.696956 2.303985 5.353549 4.210957 5.370689 2.160376 1.105381 2.917189 2.176239 2.913518 3.523933 4.500827 2.513583 4.777389 3.779278 5.730924 4.594454 3.996159 5.651183 4.804462 5.283363 2.434279 0.000000 2.637349 4.136374 2.113603 4.880143 2.716414 5.738937 2.703984 4.714752 2.344720 7.148377 2.928323 2.149437 3.545923 1.105919 4.703410 2.177835 5.076900 2.842376 4.661201 2.521977 6.280415 4.060179 2.994922 5.662880 3.997620 6.758735 4.171954 2.441450 3.889300 0.000000 3.886183 2.617052 5.203379 2.119546 5.479053 3.034315 5.489531 3.937204 6.566627 2.355111 7.583020 3.503057 2.175227 4.810300 1.110910 5.275031 2.147561 4.967196 3.523480 6.105184 2.555373 5.761651 6.757664 4.523324 6.795532 4.029946 7.198883 3.752641 2.471742 5.636586 0.000000 4.634424 4.643247 2.641312 5.929937 2.130991 7.449846 4.967863 3.893857 4.125127 7.980152 2.376610 3.521574 4.234188 2.170745 5.700230 1.102914 6.546421 5.202514 4.427917 3.649053 7.233754 6.481124 2.564432 5.465682 4.620960 7.778211 4.037883 3.765871 3.960665 2.483925 6.323290 0.000000 4.245557 3.398994 2.727322 4.736396 2.075786 6.504014 5.099218 2.332752 4.794713 6.524259 3.726144 2.872368 2.938758 2.211206 4.395039 1.099726 5.490022 5.156847 3.078199 4.103893 5.938078 6.488867 3.294141 4.373838 4.966589 6.675875 4.450421 3.180478 2.371615 3.113088 4.812667 1.813978 0.000000 2.734489 2.531648 4.546545 3.451429 6.246150 2.075986 4.820711 4.833683 5.135303 4.277994 7.811370 3.384991 2.805452 4.579617 2.233065 5.693275 1.113273 3.800396 3.859803 4.850515 4.251361 3.991317 7.308721 4.317118 5.378510 5.500424 7.995513 4.054288 3.818420 5.154687 2.631577 6.570010 5.567989 0.000000 2.597825 5.009125 5.248647 4.678561 6.670087 2.912215 3.223439 7.137902 4.340415 6.148096 7.449010 4.029780 4.696243 4.955991 4.375852 6.404389 3.243630 2.152512 6.343509 4.904269 5.570627 1.103389 7.170398 6.906773 5.822316 6.113926 7.681762 4.315059 5.732073 4.790116 5.298895 7.092450 6.842988 3.329423 0.000000 3.343681 6.215274 5.725198 5.518775 6.650371 4.363029 2.647002 8.079188 4.322986 7.270514 6.936247 4.586163 5.666087 5.205793 5.564610 6.592764 4.740263 2.142465 7.460626 5.247231 6.455220 1.099320 6.790387 8.153610 6.369143 6.643012 7.168068 4.603300 6.573535 4.664603 6.605527 7.136223 7.273032 4.972542 1.805776 0.000000 2.712322 5.258490 4.518056 5.700660 6.414879 4.476030 3.116214 7.140021 2.942772 7.499049 6.690857 4.080948 5.098473 4.439901 5.304890 5.958381 4.440496 2.133953 6.390112 3.786451 6.829978 1.104738 6.710505 6.853786 4.711349 7.361251 7.443714 4.518765 6.084089 4.019533 6.285203 6.398122 6.573119 4.281748 1.789128 1.799397 0.000000 5.039668 2.875336 3.300104 6.553774 6.287563 6.672936 7.124092 2.991926 4.974012 7.662985 7.407444 4.763609 4.220469 4.499732 5.261670 4.933512 5.476931 6.356927 2.136117 3.788942 7.640989 6.904574 7.366091 1.105308 3.191771 8.924566 8.641662 5.811146 4.523129 5.363634 5.307910 5.195065 4.457686 4.700964 6.858142 7.978873 6.528942 0.000000 6.077155 3.302456 4.594374 6.720541 6.777838 7.168585 8.165119 2.664561 6.560419 7.396041 8.244442 5.547491 4.575068 5.493288 5.440520 5.577241 5.933684 7.475659 2.146102 5.388055 7.585893 8.152272 8.014485 1.100246 4.951046 8.947169 9.170555 6.461774 4.568968 6.507199 5.136552 5.950588 4.790435 5.281678 7.987463 9.230876 7.945394 1.787052 0.000000 5.061420 2.501133 4.336824 5.953636 6.904416 5.777211 7.336321 3.296283 5.888247 6.583118 8.398386 4.932920 3.971358 5.217563 4.524004 5.768293 4.603817 6.452605 2.166650 4.871508 6.808775 6.889794 8.129223 1.100713 4.501116 8.224428 9.221000 5.921588 4.377517 6.144927 4.298755 6.307071 5.186003 3.771297 6.567667 7.985738 6.694751 1.786521 1.809798 0.000000 5.064839 4.488189 2.543236 7.612293 6.030295 7.694594 6.551749 4.650942 3.261471 9.316429 6.191792 4.972881 5.317853 3.997863 6.608420 4.590660 6.678022 5.947292 4.174867 2.165364 8.942365 6.409870 6.621584 3.904725 1.101967 9.952349 8.072128 5.957207 5.710946 4.345916 7.084058 4.341686 4.705670 6.001295 6.776658 7.323653 5.728188 2.883648 4.527469 4.490795 0.000000 5.039544 5.318664 3.323593 8.080913 6.858174 7.659401 6.323808 6.083397 2.639661 9.863067 6.728381 5.421470 6.044686 4.592168 7.130530 5.573092 6.846248 5.611838 5.422051 2.147203 9.423417 5.690391 7.255981 5.149242 1.099669 10.350633 8.632188 6.371371 6.675376 4.585148 7.758652 5.365666 5.934513 6.131183 6.123057 6.499933 4.791304 4.166057 5.940433 5.435521 1.806585 0.000000 4.278208 3.844653 2.798036 6.975724 6.514571 6.482827 6.110378 4.852556 3.059745 8.507240 7.000474 4.626047 4.847894 4.166144 5.830503 5.188998 5.541834 5.223201 3.967573 2.146848 8.233889 5.381965 7.238097 3.536572 1.105567 9.329487 8.559528 5.701384 5.531714 4.536225 6.305417 5.283088 5.277245 4.706917 5.534707 6.374050 4.671448 2.647294 4.422950 3.681776 1.787419 1.791311 0.000000 5.336382 6.098406 7.237667 2.534056 5.200174 4.697447 4.947636 6.825881 8.029107 3.268381 7.012394 4.791673 4.696469 5.991363 3.990819 6.115126 4.841925 5.367639 6.976577 8.107819 2.161543 6.429065 5.865549 8.350470 9.362457 1.101754 5.313011 3.908949 4.569744 6.260758 4.394002 7.130874 6.142584 5.903651 6.342117 6.653376 7.372706 8.904129 8.973658 8.408151 9.723386 10.179248 9.282826 0.000000 6.467639 6.880407 8.536961 3.327086 6.848287 4.907726 6.398409 7.731498 9.379676 2.661119 8.774632 6.092415 5.666954 7.438978 4.575214 7.627558 5.242914 6.601727 7.779105 9.395584 2.146162 7.435489 7.625420 9.031408 10.532457 1.099574 7.097892 5.385258 5.587447 7.810304 4.637345 8.689064 7.499621 6.320005 7.103719 7.670537 8.418619 9.726349 9.593633 8.921732 10.918194 11.376254 10.292731 1.809969 0.000000 5.309709 6.418241 7.754844 2.795545 6.418176 3.793297 4.989302 7.662433 8.199618 3.062254 8.089270 5.251084 5.178111 6.642605 4.085627 7.131336 4.376082 5.177554 7.531413 8.402161 2.136684 5.867530 7.061123 8.744100 9.608991 1.105000 6.620169 4.529801 5.397682 6.830216 4.526737 8.163831 7.221168 5.488171 5.566331 5.987572 6.907625 9.284166 9.477420 8.589287 10.137056 10.342925 9.400716 1.780267 1.794633 0.000000 5.349285 6.862598 5.916889 5.261029 2.848097 7.184971 3.827814 6.956610 6.258798 7.320625 3.022150 4.530533 5.552483 4.463574 6.131867 4.171034 6.946380 4.943891 7.392075 6.600660 6.142212 6.301193 2.140520 8.781204 8.058198 5.723407 1.105850 3.600794 5.339604 4.079963 6.974891 4.576149 4.902940 7.610921 6.975437 6.352959 6.842409 8.825748 9.440212 9.278686 8.269855 8.641116 8.548988 4.746114 6.549852 5.872284 0.000000 6.725182 7.914360 6.599286 6.780182 3.314476 8.832168 5.354832 7.543768 7.068053 8.787369 2.666956 5.758302 6.728306 5.287990 7.535775 4.580267 8.465621 6.428280 8.176999 7.317468 7.666891 7.786771 2.147418 9.533146 8.680285 7.287317 1.100027 4.988392 6.340039 4.906655 8.297373 4.623233 5.296223 9.036744 8.538893 7.861211 8.176656 9.500026 10.068867 10.187823 8.708122 9.226778 9.321422 6.253290 8.026857 7.550007 1.789553 0.000000 6.118904 6.875377 6.195027 5.451221 2.511636 7.827611 5.151376 6.423121 7.118434 7.267927 3.288177 4.952710 5.592414 4.815064 6.279219 3.982944 7.405981 6.087063 7.126433 7.166279 6.215173 7.550584 2.164381 8.577204 8.499217 5.897373 1.101072 4.102078 5.037043 4.784167 6.904064 4.385804 4.405646 8.056128 8.108452 7.778606 8.059017 8.737290 9.053530 9.190878 8.503671 9.220618 8.965912 4.852234 6.562371 6.355807 1.785446 1.810053 0.000000 0.1963434 0.1560367 0.1342938 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= 299 299 300 300 300 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 109444 LenC2= 18347 LenP2D= 55673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.80D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 302 302 303 303 303 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1447.89756154987 -1448.07675881382 -0.179197263953 -1448.20781079381 -0.131051979988 -1447.33067328438 0.877137509424 -1448.55745961240 -1.226786328018 -1448.60478433993 -0.047324727525 -1448.61266510233 -0.007880762403 -1448.61331739725 -0.000652294920 -1448.61336794177 -0.000050544524 -1448.61338585429 -0.000017912514 -1448.61349077020 -0.000104915909 -1448.61349264194 -0.000001871740 -1448.61349134002 0.000001301915 -1448.61349392138 -0.000002581355 -1448.61349402379 -0.000000102416 -1448.61349402442 -0.000000000631 -1448.61349402493 -0.000000000504 -1448.61349402494 -0.000000000012 -1448.61349402 18 1.444302241683e+03 -9.068508076723e+03 3.339024524227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 402653184 MDV= 402450531 LenX= 402450531 LenY= 402351494 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.93095615e-01 1.21655579e+00 1.71262169e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000070747 0.019417683 0.013804989 -0.004120209 0.011620733 -0.012175347 0.007951803 0.009395681 0.008335895 -0.000907545 -0.002228004 -0.017503053 0.005550874 0.010551238 -0.018795507 0.016257854 0.000161278 -0.030799251 0.016909490 -0.037180961 -0.007711266 0.029253144 -0.025516602 0.014178627 -0.004390408 -0.030942813 -0.029085007 -0.007337649 0.015564127 0.035915559 -0.014420467 -0.005397964 0.038779056 0.018012239 -0.012665281 0.014626669 -0.007674654 -0.017020263 -0.010147466 0.026084132 -0.006359111 -0.008657686 -0.010736952 0.019089428 -0.010257268 -0.019141673 0.006350914 0.013967176 -0.015274209 0.002969848 0.011478251 -0.019134575 0.032040500 -0.025054358 -0.029192093 0.028296197 0.016969228 -0.025505350 0.021885904 0.028715697 0.027089872 -0.029751464 -0.014320603 -0.001203425 -0.000466255 -0.007503405 0.024633877 -0.016353601 -0.027705639 -0.000443910 0.001841315 0.007892620 -0.008035787 -0.001581038 0.001146530 0.003503586 -0.004538827 0.004099943 0.004660542 -0.005775578 0.001752397 0.002678958 -0.006089769 -0.004850330 0.003794640 -0.002984063 0.008332520 -0.002485101 -0.002601390 -0.003824681 -0.000416801 -0.003994965 0.013152202 -0.005763409 -0.001841184 0.001778652 0.003254873 0.002804758 0.006300339 -0.006508451 0.004521049 0.007004657 0.000024691 0.007350432 0.002780838 0.000167594 -0.001246763 -0.003849394 -0.005180246 0.005168930 0.003755151 -0.006705970 0.001582200 -0.004374995 0.000921032 0.000109683 0.004122481 -0.003630082 0.006005952 -0.004646443 0.003009276 0.003491685 0.006625200 -0.003769982 -0.001551099 -0.000419949 0.001789060 0.007562669 0.002114637 -0.001533958 -0.002917012 -0.008318395 0.002284765 -0.001072164 0.003426448 0.002395694 0.000655486 -0.007869531 -0.000771412 0.000847368 -0.008179709 0.001125299 -0.003521611 0.002144573 0.003001774 0.004312723 -0.007151051 0.038779056 0.013362857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1448.66178547786 -1448.66181420965 -0.000028731790 -1448.66181380748 0.000000402172 -1448.66181427310 -0.000000465628 -1448.66181428418 -0.000000011076 -1448.66181428653 -0.000000002352 -1448.66181428702 -0.000000000492 -1448.66181428707 -0.000000000043 -1448.66181429 8 1.442309620453e+03 -9.036057501046e+03 3.324876797438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 402653184 MDV= 402450531 LenX= 402450531 LenY= 402351494 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830320 -18.822196 -18.822056 -18.818810 -18.815761 -18.785351 -18.779992 -18.777217 -18.775338 -18.773666 -18.770384 -10.055807 -10.047748 -10.045061 -10.041710 -10.039352 -10.002868 -9.998779 -9.990719 -9.986207 -9.984882 -9.965575 -9.927419 -9.923900 -9.915659 -9.913215 -9.907834 -1.034062 -1.024676 -1.024391 -1.016863 -1.015223 -0.973394 -0.958511 -0.949956 -0.946725 -0.942603 -0.939980 -0.776135 -0.744956 -0.711428 -0.707296 -0.703572 -0.686142 -0.681280 -0.655076 -0.616457 -0.591356 -0.580781 -0.548012 -0.536605 -0.516145 -0.514782 -0.490006 -0.475709 -0.468411 -0.460200 -0.456183 -0.452146 -0.449238 -0.442475 -0.440372 -0.431813 -0.429878 -0.426225 -0.422516 -0.418613 -0.416287 -0.413322 -0.406482 -0.403175 -0.393716 -0.390778 -0.386491 -0.380299 -0.377807 -0.375601 -0.368720 -0.366676 -0.363237 -0.361407 -0.353997 -0.348220 -0.346988 -0.342205 -0.338181 -0.336389 -0.331780 -0.322697 -0.316650 -0.310831 -0.307792 -0.288964 -0.283809 -0.277840 -0.270438 -0.257759 -0.254381 -0.244319 -0.243675 -0.240950 -0.237862 -0.218865 -0.086780 -0.068952 -0.062823 -0.058051 -0.054133 -0.051771 0.002780 0.008140 0.041746 0.055884 0.068540 0.072037 0.085213 0.088136 0.096179 0.101975 0.103843 0.106369 0.110575 0.113762 0.115670 0.118790 0.124615 0.125782 0.128574 0.135899 0.137407 0.137822 0.143565 0.145797 0.150223 0.151557 0.154311 0.154403 0.161200 0.162838 0.166151 0.170075 0.173207 0.175387 0.180284 0.185622 0.187083 0.190230 0.199619 0.203143 0.209070 0.215007 0.224691 0.230489 0.235663 0.242088 0.244917 0.247629 0.249662 0.251806 0.257181 0.261978 0.265814 0.271501 0.275248 0.278958 0.286878 0.294353 0.300659 0.314995 0.318920 0.322607 0.331162 0.344274 0.349300 0.356626 0.362922 0.370894 0.374113 0.378162 0.379805 0.382636 0.392376 0.394453 0.406185 0.417697 0.426481 0.439656 0.449399 0.455211 0.466199 0.474772 0.479855 0.481662 0.491758 0.496327 0.497045 0.510841 0.515980 0.523307 0.537889 0.550048 0.559330 0.571389 0.573821 0.584957 0.612053 0.619819 0.623710 0.629904 0.641321 0.643705 0.647790 0.657842 0.667721 0.678151 0.705301 0.708333 0.724213 0.738579 0.757523 0.770474 0.775078 0.786628 0.802725 0.818163 0.824717 0.836658 0.842516 0.852636 0.853966 0.857320 0.868814 0.873115 0.877822 0.885974 0.892824 0.908436 0.914677 0.918383 0.924836 0.945777 0.971170 0.973535 0.982417 0.992444 1.013120 1.026260 1.039329 1.045016 1.060992 1.062290 1.071494 1.073795 1.083033 1.090084 1.092659 1.103043 1.107780 1.115831 1.123205 1.136631 1.145817 1.166773 1.181947 1.191618 1.207170 1.220758 1.246092 1.269472 1.280313 1.284267 1.291877 1.322828 1.351965 1.371145 1.413449 1.621368 1.628919 1.637047 1.649496 1.679998 1.696487 1.727631 1.749732 1.783707 1.796843 1.824991 22.343992 22.351197 22.355627 22.364544 22.374313 22.409803 22.488816 22.537848 22.590781 22.597322 22.598191 22.601197 22.603564 22.617407 22.628861 22.636192 41.490829 41.492542 41.495472 41.503820 41.506696 41.511970 41.514496 41.522443 41.531306 41.533812 41.543135 29.115456 29.115601 29.115505 29.115387 29.116033 29.116798 29.117099 29.116796 29.116964 29.116786 29.117031 15.958061 15.958355 15.958310 15.957842 15.958211 15.955360 15.957288 15.956559 15.957029 15.957260 15.957006 15.954535 15.954764 15.954715 15.954840 15.954365 2.429256 2.470635 2.463481 2.510484 2.497076 2.685942 2.767267 2.788719 2.839248 2.841629 2.827123 1.722872 1.660503 1.581294 1.558914 1.536652 1.547115 1.555256 1.640290 1.712202 1.813041 1.701181 1.705488 1.786716 1.867276 1.732181 1.376561 1.571359 1.607201 1.486877 1.605006 1.520425 1.721304 1.574096 1.534724 1.773945 1.532130 1.665292 1.769008 1.661041 1.381339 1.509728 1.658338 1.715791 1.676803 1.629094 1.627477 1.521198 1.533526 1.495599 1.585050 1.459344 1.365541 1.371833 1.633068 1.821492 1.664801 1.707058 1.660810 1.944761 1.922966 2.135191 2.197796 2.153956 2.136791 2.349531 2.401837 2.437275 2.383501 2.400071 2.426366 2.451120 2.435550 2.441484 2.431654 2.262309 2.075178 2.245015 2.242447 2.254804 2.266720 2.299773 2.373384 2.489326 2.312635 1.529315 1.729742 1.541527 1.878358 1.631667 1.520720 1.441616 1.401206 1.414165 1.785214 1.391061 1.539838 1.446295 1.647320 1.378314 1.477862 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5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13241 0.85925 0.94631 0.93100 1.24862 1.17533 0.98866 0.45424 0.38048 0.17904 1.13242 0.85926 0.94932 0.91243 1.17834 1.18323 1.05132 0.38497 0.39291 0.22855 1.13241 0.85927 0.94753 0.91643 1.03345 1.19261 1.18740 0.23539 0.40139 0.37400 1.13241 0.85927 0.94858 0.91566 1.00558 1.17811 1.23216 0.18896 0.40157 0.42108 1.13243 0.85927 0.95206 0.89780 1.16143 1.06868 1.17914 0.37446 0.26125 0.37617 1.13257 0.85911 0.98035 0.86547 1.15516 1.15348 1.04998 0.36357 0.39414 0.24205 1.13253 0.85915 0.97667 0.85995 1.02965 1.05769 1.29014 0.36488 0.23674 0.42820 1.13253 0.85916 0.97430 0.86547 1.09685 1.06800 1.21498 0.38092 0.26672 0.39239 1.13253 0.85915 0.97568 0.86380 1.24568 1.08026 1.05137 0.42464 0.38211 0.22341 1.13254 0.85914 0.97813 0.85765 1.26158 1.05216 1.06146 0.42022 0.26694 0.34388 1.13254 0.85915 0.97760 0.85733 1.07760 1.19826 1.09904 0.22614 0.40785 0.39874 1.17438 0.81395 0.73977 0.58729 0.91682 0.85614 0.79663 0.04466 0.01650 -0.00171 1.17441 0.81388 0.73702 0.65270 0.82182 0.84054 0.89485 0.04794 0.08969 0.11514 1.17442 0.81388 0.74153 0.61601 0.78229 0.84537 0.92728 0.02332 0.05356 0.12060 1.17440 0.81392 0.74339 0.62361 0.82290 0.84075 0.90548 0.04782 0.05264 0.06907 1.17438 0.81406 0.74251 0.68515 0.84433 0.84855 0.90425 0.15828 0.12660 0.13882 1.17469 0.81385 0.80275 0.46677 0.83764 0.79844 0.82023 0.12596 0.15919 0.05264 1.17472 0.81393 0.81727 0.22059 0.73496 0.86347 0.81078 0.12373 0.04166 0.05535 1.17471 0.81397 0.81824 0.21606 0.78273 0.85294 0.77858 0.09229 0.05409 0.07280 1.17471 0.81403 0.81579 0.21897 0.80538 0.76531 0.84609 0.07274 0.11413 0.05011 1.17472 0.81401 0.81819 0.21744 0.79186 0.83099 0.78887 0.06235 0.06806 0.10747 1.17415 0.81431 0.72555 0.73515 0.93338 0.91180 0.90972 0.20370 0.19071 0.18157 1.17471 0.81403 0.81633 0.21883 0.89785 0.77391 0.74471 0.03863 0.08989 0.11920 1.17416 0.81431 0.72619 0.72998 0.90471 0.90273 0.94307 0.18858 0.17836 0.20979 1.17416 0.81432 0.72660 0.72260 0.90589 0.91156 0.92979 0.18628 0.18868 0.20429 1.17416 0.81434 0.72740 0.71779 0.92652 0.91386 0.91069 0.19311 0.18418 0.19406 1.17416 0.81434 0.72738 0.71740 0.89080 0.93038 0.92827 0.16703 0.20484 0.20249 0.49919 0.20839 0.50632 0.19071 0.50548 0.17919 0.49964 0.21782 0.50606 0.23608 0.51000 0.18750 0.50813 0.28212 0.50155 0.23091 0.50510 0.24792 0.49959 0.23254 0.50250 0.23763 0.50386 0.24262 0.50478 0.24545 0.50415 0.24799 0.50444 0.24034 0.50238 0.25049 0.50391 0.24822 0.50476 0.24873 0.49991 0.23371 0.50019 0.23747 0.50441 0.24714 0.50454 0.24746 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.295363 -0.272745 -0.279877 -0.283380 -0.262686 -0.195876 -0.235614 -0.251317 -0.238629 -0.233704 -0.234255 0.055574 -0.188003 -0.098270 -0.093980 -0.436930 -0.052146 0.343538 0.343581 0.322734 0.326033 -0.780041 0.311919 -0.771877 -0.764177 -0.756100 -0.757095 0.292414 0.302973 0.315329 0.282539 0.257868 0.302500 0.209748 0.267540 0.246979 0.267874 0.259873 0.253524 0.249765 0.247854 0.255221 0.247130 0.247864 0.246507 0.266388 0.262338 0.248454 0.248005 0.00000 -4.82294355e-01 5.42573862e-01 9.27666815e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2259 1.3791 2.3579 2.9940 -152.4592 -161.8871 -159.6545 -30.6310 -12.3024 7.4765 5.5411 -3.8868 -1.6542 -30.6310 -12.3024 7.4765 -21.2630 -13.1638 -18.4301 6.7226 -21.6146 9.2188 -12.9687 33.2974 34.5273 10.1661 -4748.4283 -4259.8961 -2965.4519 -656.3452 78.3057 -705.6507 55.4213 358.7483 -33.4355 -1743.1753 -1275.6925 -1179.1489 -23.5551 113.1425 -171.1794 0 -1448.6618143 9.117E-9 3.327E-5 4.119655,-2.8897686,-1.2298864,-22.7734178,-9.1465632,5.5585929 C01 [X(C16H22O11)] -0.4822944 0.5425739 0.9276668 @ 0.000024189 -0.000063114 -0.000036115 0.000047688 -0.000027990 -0.000089107 0.000028768 -0.000009302 -0.000020926 -0.000150071 -0.000026230 0.000026723 -0.000004953 0.000072414 0.000032753 0.000007196 -0.000000491 -0.000013631 0.000010106 -0.000031527 -0.000016537 -0.000000374 0.000012572 -0.000016789 0.000000737 -0.000001449 -0.000008488 -0.000035581 -0.000046289 -0.000024089 0.000031406 0.000013143 0.000009302 -0.000020765 0.000021293 -0.000060414 -0.000032601 0.000082522 0.000052781 -0.000035730 0.000015373 0.000028105 0.000048516 -0.000060651 -0.000016666 0.000042321 -0.000033689 -0.000008142 -0.000038051 0.000023006 0.000019200 -0.000015793 0.000081459 0.000089485 -0.000008903 -0.000030176 0.000090966 -0.000003036 0.000007110 0.000014273 0.000173810 0.000099557 0.000016114 0.000002732 -0.000003192 -0.000003668 -0.000045534 -0.000064004 -0.000059833 0.000005576 -0.000011597 -0.000001979 -0.000001328 -0.000010326 0.000000841 -0.000019832 -0.000000506 -0.000004178 -0.000002955 0.000021060 -0.000022200 0.000001937 -0.000001873 0.000007281 0.000000190 -0.000013390 -0.000006588 0.000003005 -0.000003197 -0.000002850 -0.000000913 0.000000242 0.000003429 -0.000000404 -0.000000876 0.000005333 -0.000005201 -0.000006422 0.000002812 0.000001962 -0.000001581 -0.000005744 -0.000006015 0.000006804 0.000006557 -0.000005950 0.000004914 0.000001810 -0.000005356 0.000005687 -0.000000188 0.000001454 -0.000000773 0.000001062 0.000002833 -0.000008346 0.000004105 0.000003605 -0.000005358 0.000004960 0.000002866 -0.000002854 0.000004545 0.000001005 -0.000001178 0.000005729 0.000001967 -0.000002343 0.000008585 -0.000003185 0.000006824 -0.000004395 0.000000457 0.000000990 -0.000005103 -0.000002212 0.000007820 -0.000003122 -0.000006103 0.000001428 -0.000000670 0.000008549 -0.000008708 -0.000005168 -0.000002031 -0.000006782 -0.000000160 368.1645999999998 AuxInfo=1/0/N:27,26,25,24,22,17,16,23,21,20,19,18,15,14,13,12,6,11,10,9,8,7,5,4,3,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:49OOOOOO1O1O1O1O1O1CCCCCC3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2s12;s3s12;s4s13;s5s14;s6s15;s1s7;s2s8;s3s9;s4s10;s18;s5s11;s19;s20;s21;s23;s12;s13;s14;s15;s16;s16;s17;s22;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000092972 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H22O11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.1645999999998 0 1 AuxInfo=1/0/N:27,26,25,24,22,17,16,23,21,20,19,18,15,14,13,12,6,11,10,9,8,7,5,4,3,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:49OOOOOO1O1O1O1O1O1CCCCCC3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2s12;s3s12;s4s13;s5s14;s6s15;s1s7;s2s8;s3s9;s4s10;s18;s5s11;s19;s20;s21;s23;s12;s13;s14;s15;s16;s16;s17;s22;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32577.inp" -scrdir="/scratch/" chk=000092972-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 000092972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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| 0.000239 0.000065 0.088870 0.024705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.657837e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2820.2093069247 314 736 314 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.1645999999998 AuxInfo=1/0/N:27,26,25,24,22,17,16,23,21,20,19,18,15,14,13,12,6,11,10,9,8,7,5,4,3,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:49OOOOOO1O1O1O1O1O1CCCCCC3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2s12;s3s12;s4s13;s5s14;s6s15;s1s7;s2s8;s3s9;s4s10;s18;s5s11;s19;s20;s21;s23;s12;s13;s14;s15;s16;s16;s17;s22;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.962754 0.000000 2.968171 2.922798 0.000000 3.336377 3.687786 5.289020 0.000000 4.284204 4.704562 3.728320 4.537145 0.000000 3.203523 4.140964 5.854518 2.785404 6.575943 0.000000 2.334074 5.077572 4.338666 4.035929 4.102536 4.395078 0.000000 4.743610 2.336763 3.377132 4.898673 4.266870 6.237220 6.390980 0.000000 3.058028 4.599927 2.343227 6.249536 5.004896 6.094348 3.756539 5.667028 0.000000 5.347433 4.925672 7.229773 2.335616 6.612539 3.412970 6.246763 6.032101 8.326352 0.000000 5.373805 6.402024 4.383565 6.528512 2.336841 8.154494 4.581681 6.023942 4.855752 8.750937 0.000000 1.483327 2.525764 2.509452 2.899860 2.957391 3.934766 2.733790 3.681942 3.525785 5.066111 4.456796 0.000000 2.426887 1.489833 3.142242 2.422402 3.669213 3.662913 4.093655 2.777236 4.667531 4.116902 5.584395 1.533289 0.000000 2.467032 3.168608 1.489579 4.357802 2.450245 5.398862 3.261286 3.616314 2.786696 6.512750 3.387612 1.542099 2.647441 0.000000 2.854380 2.397273 4.535089 1.469473 4.802915 2.461411 4.382803 4.001834 5.673928 2.746868 6.773725 2.555824 1.545363 3.990101 0.000000 3.863394 3.826998 2.416755 4.839515 1.486906 6.475768 4.343248 3.289826 4.095299 6.879005 2.756990 2.583039 3.215278 1.539480 4.644434 0.000000 2.620958 2.901974 4.870277 2.471348 5.864454 1.250481 4.342630 5.030485 5.469239 3.382666 7.546069 3.130078 2.585905 4.551872 1.539962 5.575516 0.000000 1.420605 4.376096 3.911671 3.902968 4.652463 3.613385 1.247434 6.035641 3.240330 5.979612 5.324239 2.456469 3.661803 3.182038 3.871403 4.538654 3.499234 0.000000 4.164684 1.408281 3.076945 4.740422 4.864167 5.515793 6.136374 1.249635 5.168210 5.823753 6.522774 3.451960 2.470430 3.593417 3.562842 3.791527 4.269833 5.552203 0.000000 3.192498 3.825614 1.410386 6.134675 4.815668 6.154795 4.437274 4.667962 1.247666 8.092235 4.981469 3.345892 4.174106 2.470382 5.356809 3.626804 5.312967 3.852899 4.151590 0.000000 4.657190 4.786464 6.673502 1.418236 5.704495 3.184576 5.205312 5.892335 7.634575 1.246430 7.752253 4.316904 3.677436 5.763088 2.448307 6.135401 3.214641 5.111053 5.767155 7.523343 0.000000 2.398799 5.181151 4.822990 4.924439 6.132119 3.721879 2.474201 7.110382 3.614839 6.699522 6.624804 3.769532 4.762735 4.439197 4.739747 5.897383 3.884810 1.503789 6.426848 4.383773 5.967381 0.000000 5.021053 5.949657 4.481960 5.575815 1.413408 7.482144 4.227208 5.585353 5.243752 7.730610 1.248364 3.931952 4.924420 3.222338 5.987386 2.461049 6.905574 5.034234 6.149231 5.304713 6.712460 6.459273 0.000000 5.053396 2.397392 3.756388 5.998124 6.237304 6.251175 7.200672 2.465389 5.600814 6.858582 7.669451 4.663424 3.785763 4.685273 4.669427 5.020396 5.021263 6.448493 1.508216 4.476200 6.958441 7.070166 7.449164 0.000000 4.378426 4.292204 2.395057 7.214454 6.063741 6.994901 5.884806 4.987777 2.466078 8.955933 6.233632 4.582660 5.067271 3.784406 6.219687 4.720310 6.076105 5.168364 4.330314 1.511845 8.550473 5.460034 6.624508 4.135033 0.000000 5.409755 6.059410 7.548197 2.396468 5.980312 4.103752 5.307268 7.036563 8.302359 2.474254 7.854279 5.071338 4.784997 6.430516 3.752883 6.719100 4.405075 5.510011 7.033861 8.359668 1.506983 6.386972 6.748893 8.307625 9.533060 0.000000 5.780607 6.898655 5.817356 5.695301 2.398360 7.799880 4.572284 6.625404 6.440417 7.718534 2.471775 4.754065 5.667529 4.434225 6.443211 3.776498 7.406022 5.586241 7.219190 6.625321 6.610779 7.004934 1.509472 8.610182 8.007911 6.319426 0.000000 2.111668 3.443054 3.432542 2.515322 2.559445 4.072870 2.342638 4.343408 4.234017 4.831999 4.170429 1.108371 2.132317 2.138924 2.774230 2.786736 3.512793 2.535484 4.323649 4.250702 3.877937 3.994207 3.422462 5.643246 5.585330 4.346680 3.945700 0.000000 3.386509 2.121102 3.537613 2.678348 3.219068 4.543977 4.696956 2.303985 5.353549 4.210956 5.370689 2.160376 1.105381 2.917189 2.176239 2.913518 3.523933 4.500828 2.513583 4.777389 3.779278 5.730924 4.594454 3.996158 5.651182 4.804462 5.283362 2.434279 0.000000 2.637349 4.136374 2.113603 4.880143 2.716414 5.738938 2.703984 4.714753 2.344721 7.148377 2.928322 2.149437 3.545923 1.105920 4.703410 2.177835 5.076901 2.842376 4.661201 2.521977 6.280415 4.060180 2.994921 5.662880 3.997620 6.758735 4.171954 2.441450 3.889300 0.000000 3.886183 2.617051 5.203379 2.119546 5.479053 3.034315 5.489531 3.937204 6.566626 2.355112 7.583019 3.503057 2.175227 4.810299 1.110910 5.275031 2.147561 4.967196 3.523480 6.105183 2.555373 5.761651 6.757663 4.523323 6.795531 4.029946 7.198882 3.752641 2.471741 5.636586 0.000000 4.634423 4.643247 2.641311 5.929937 2.130991 7.449846 4.967862 3.893857 4.125127 7.980151 2.376610 3.521573 4.234187 2.170744 5.700229 1.102914 6.546420 5.202514 4.427916 3.649052 7.233753 6.481123 2.564431 5.465681 4.620960 7.778211 4.037882 3.765871 3.960665 2.483924 6.323289 0.000000 4.245557 3.398994 2.727322 4.736396 2.075786 6.504014 5.099218 2.332753 4.794713 6.524259 3.726143 2.872367 2.938758 2.211205 4.395039 1.099726 5.490022 5.156847 3.078199 4.103893 5.938078 6.488866 3.294140 4.373837 4.966588 6.675875 4.450421 3.180478 2.371615 3.113087 4.812666 1.813978 0.000000 2.734489 2.531649 4.546545 3.451429 6.246151 2.075986 4.820711 4.833683 5.135303 4.277995 7.811370 3.384991 2.805453 4.579617 2.233066 5.693276 1.113274 3.800397 3.859803 4.850515 4.251362 3.991317 7.308721 4.317118 5.378510 5.500424 7.995513 4.054288 3.818421 5.154687 2.631578 6.570010 5.567989 0.000000 2.597825 5.009125 5.248648 4.678560 6.670087 2.912215 3.223438 7.137903 4.340415 6.148096 7.449010 4.029780 4.696243 4.955991 4.375852 6.404390 3.243630 2.152512 6.343510 4.904269 5.570626 1.103389 7.170397 6.906773 5.822316 6.113926 7.681762 4.315059 5.732073 4.790116 5.298895 7.092450 6.842988 3.329423 0.000000 3.343681 6.215275 5.725199 5.518774 6.650371 4.363029 2.647002 8.079189 4.322986 7.270514 6.936247 4.586164 5.666088 5.205794 5.564610 6.592765 4.740263 2.142465 7.460627 5.247231 6.455220 1.099321 6.790386 8.153610 6.369143 6.643012 7.168068 4.603300 6.573535 4.664604 6.605527 7.136223 7.273032 4.972543 1.805777 0.000000 2.712323 5.258490 4.518057 5.700659 6.414879 4.476030 3.116214 7.140021 2.942772 7.499049 6.690857 4.080948 5.098473 4.439901 5.304890 5.958381 4.440497 2.133954 6.390112 3.786450 6.829978 1.104738 6.710505 6.853786 4.711348 7.361251 7.443714 4.518765 6.084089 4.019534 6.285203 6.398122 6.573118 4.281748 1.789128 1.799398 0.000000 5.039669 2.875336 3.300104 6.553774 6.287564 6.672937 7.124092 2.991926 4.974012 7.662986 7.407444 4.763609 4.220469 4.499732 5.261671 4.933512 5.476932 6.356928 2.136117 3.788942 7.640989 6.904575 7.366091 1.105308 3.191771 8.924566 8.641662 5.811146 4.523129 5.363635 5.307910 5.195065 4.457686 4.700965 6.858143 7.978874 6.528942 0.000000 6.077155 3.302457 4.594374 6.720542 6.777838 7.168586 8.165119 2.664561 6.560419 7.396042 8.244442 5.547491 4.575068 5.493287 5.440521 5.577242 5.933685 7.475660 2.146103 5.388055 7.585894 8.152272 8.014485 1.100246 4.951046 8.947169 9.170554 6.461774 4.568968 6.507199 5.136552 5.950587 4.790435 5.281679 7.987463 9.230877 7.945394 1.787052 0.000000 5.061420 2.501133 4.336824 5.953636 6.904416 5.777212 7.336321 3.296282 5.888247 6.583118 8.398386 4.932920 3.971358 5.217563 4.524004 5.768294 4.603818 6.452605 2.166650 4.871508 6.808775 6.889795 8.129223 1.100712 4.501116 8.224428 9.221000 5.921588 4.377517 6.144928 4.298755 6.307071 5.186003 3.771297 6.567668 7.985739 6.694752 1.786521 1.809798 0.000000 5.064839 4.488190 2.543237 7.612293 6.030296 7.694595 6.551750 4.650943 3.261471 9.316429 6.191793 4.972882 5.317853 3.997863 6.608420 4.590661 6.678023 5.947293 4.174867 2.165365 8.942365 6.409870 6.621584 3.904725 1.101968 9.952350 8.072128 5.957208 5.710947 4.345916 7.084058 4.341687 4.705670 6.001295 6.776659 7.323654 5.728188 2.883649 4.527468 4.490795 0.000000 5.039545 5.318664 3.323593 8.080913 6.858175 7.659402 6.323809 6.083398 2.639661 9.863068 6.728381 5.421471 6.044686 4.592168 7.130530 5.573092 6.846249 5.611839 5.422050 2.147204 9.423418 5.690391 7.255981 5.149242 1.099669 10.350634 8.632188 6.371371 6.675377 4.585149 7.758652 5.365666 5.934513 6.131183 6.123058 6.499934 4.791304 4.166057 5.940433 5.435521 1.806585 0.000000 4.278208 3.844654 2.798036 6.975724 6.514571 6.482828 6.110378 4.852556 3.059745 8.507240 7.000474 4.626048 4.847894 4.166144 5.830503 5.188998 5.541834 5.223202 3.967572 2.146849 8.233889 5.381966 7.238096 3.536572 1.105566 9.329488 8.559527 5.701384 5.531714 4.536225 6.305417 5.283088 5.277245 4.706917 5.534707 6.374051 4.671448 2.647294 4.422950 3.681777 1.787419 1.791311 0.000000 5.336382 6.098405 7.237667 2.534056 5.200173 4.697447 4.947635 6.825881 8.029107 3.268380 7.012393 4.791672 4.696469 5.991362 3.990818 6.115126 4.841925 5.367638 6.976576 8.107819 2.161543 6.429065 5.865549 8.350469 9.362456 1.101754 5.313011 3.908949 4.569744 6.260757 4.394002 7.130873 6.142583 5.903651 6.342116 6.653376 7.372706 8.904128 8.973658 8.408150 9.723386 10.179248 9.282826 0.000000 6.467639 6.880407 8.536961 3.327086 6.848286 4.907726 6.398408 7.731497 9.379676 2.661118 8.774632 6.092415 5.666954 7.438978 4.575214 7.627557 5.242914 6.601727 7.779104 9.395583 2.146162 7.435489 7.625419 9.031407 10.532456 1.099573 7.097891 5.385258 5.587446 7.810303 4.637345 8.689063 7.499621 6.320005 7.103719 7.670536 8.418619 9.726349 9.593633 8.921731 10.918194 11.376254 10.292731 1.809969 0.000000 5.309709 6.418241 7.754844 2.795545 6.418176 3.793297 4.989301 7.662434 8.199618 3.062254 8.089270 5.251084 5.178111 6.642605 4.085627 7.131336 4.376082 5.177553 7.531413 8.402161 2.136684 5.867530 7.061123 8.744099 9.608990 1.105001 6.620169 4.529801 5.397682 6.830216 4.526738 8.163830 7.221168 5.488172 5.566331 5.987572 6.907625 9.284167 9.477421 8.589287 10.137057 10.342926 9.400717 1.780267 1.794633 0.000000 5.349285 6.862598 5.916889 5.261029 2.848097 7.184972 3.827813 6.956611 6.258799 7.320625 3.022149 4.530533 5.552483 4.463574 6.131868 4.171033 6.946380 4.943890 7.392075 6.600659 6.142213 6.301193 2.140520 8.781204 8.058198 5.723408 1.105850 3.600794 5.339605 4.079963 6.974892 4.576149 4.902940 7.610922 6.975437 6.352959 6.842409 8.825748 9.440212 9.278686 8.269856 8.641117 8.548988 4.746114 6.549852 5.872284 0.000000 6.725182 7.914360 6.599286 6.780183 3.314477 8.832169 5.354832 7.543769 7.068054 8.787369 2.666957 5.758303 6.728306 5.287991 7.535776 4.580267 8.465622 6.428280 8.176999 7.317468 7.666892 7.786771 2.147419 9.533146 8.680285 7.287317 1.100028 4.988393 6.340040 4.906656 8.297373 4.623233 5.296224 9.036745 8.538893 7.861211 8.176656 9.500027 10.068868 10.187824 8.708123 9.226779 9.321422 6.253290 8.026857 7.550007 1.789553 0.000000 6.118904 6.875377 6.195027 5.451222 2.511635 7.827611 5.151376 6.423122 7.118435 7.267927 3.288177 4.952709 5.592414 4.815064 6.279219 3.982943 7.405981 6.087063 7.126433 7.166279 6.215173 7.550584 2.164381 8.577204 8.499217 5.897373 1.101072 4.102078 5.037043 4.784167 6.904064 4.385804 4.405646 8.056128 8.108452 7.778606 8.059017 8.737291 9.053530 9.190878 8.503671 9.220618 8.965912 4.852233 6.562370 6.355807 1.785447 1.810054 0.000000 C16H22O11 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.1645999999998 AuxInfo=1/0/N:27,26,25,24,22,17,16,23,21,20,19,18,15,14,13,12,6,11,10,9,8,7,5,4,3,2,1/CRV:6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:49OOOOOO1O1O1O1O1O1CCCCCC3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s2s12;s3s12;s4s13;s5s14;s6s15;s1s7;s2s8;s3s9;s4s10;s18;s5s11;s19;s20;s21;s23;s12;s13;s14;s15;s16;s16;s17;s22;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1963434 0.1560367 0.1342938 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= 21321 NPrTT= 109444 LenC2= 18347 LenP2D= 55673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 1.80D-03 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 303 303 303 303 303 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1447.96851630142 -1448.12120841099 -0.152692109568 -1448.22272263337 -0.101514222382 -1447.35250077145 0.870221861920 -1448.61436764285 -1.261866871396 -1448.65516597134 -0.040798328490 -1448.66081287753 -0.005646906196 -1448.66141767664 -0.000604799110 -1448.66148222767 -0.000064551024 -1448.66150363599 -0.000021408327 -1448.66177963952 -0.000276003530 -1448.66178072745 -0.000001087923 -1448.66178054234 0.000000185109 -1448.66178265066 -0.000002108317 -1448.66178282208 -0.000000171421 -1448.66178282326 -0.000000001179 -1448.66178282380 -0.000000000547 -1448.66178282400 -0.000000000196 -1448.66178282 18 1.442309846125e+03 -9.036057921523e+03 3.324876985649e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 402653184 MDV= 402450011 LenX= 402450011 LenY= 402350974 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652376 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 2.43D+02 3.87D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 1.90D+02 2.77D+00. 147 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 4.25D-01 5.09D-02. 147 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 1.88D-04 9.72D-04. 108 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 2.84D-08 1.26D-05. 7 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 1.84D-12 6.38D-08. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 9.02D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 706 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.638 18.330 219.405 1.393 5.911 192.399 333.119 5.890 366.730 -0.701 21.212 353.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12252.300S 2017-06-19T19:11:03.000+02:00 -18.83032 -18.82219 -18.82205 -18.81882 -18.81575 -18.78537 -18.77998 -18.77722 -18.77533 -18.77367 -18.77038 -10.05583 -10.04775 -10.04505 -10.04171 -10.03934 -10.00285 -9.99877 -9.99071 -9.98621 -9.98488 -9.96557 -9.92742 -9.92390 -9.91565 -9.91321 -9.90784 -1.03407 -1.02468 -1.02439 -1.01686 -1.01522 -0.97339 -0.95852 -0.94996 -0.94672 -0.94261 -0.93998 -0.77613 -0.74495 -0.71143 -0.70730 -0.70357 -0.68614 -0.68128 -0.65507 -0.61646 -0.59136 -0.58078 -0.54801 -0.53660 -0.51614 -0.51478 -0.49000 -0.47571 -0.46841 -0.46020 -0.45618 -0.45214 -0.44924 -0.44248 -0.44037 -0.43181 -0.42988 -0.42623 -0.42252 -0.41861 -0.41629 -0.41332 -0.40648 -0.40318 -0.39371 -0.39078 -0.38649 -0.38030 -0.37781 -0.37560 -0.36872 -0.36667 -0.36323 -0.36141 -0.35400 -0.34822 -0.34699 -0.34220 -0.33818 -0.33639 -0.33178 -0.32269 -0.31665 -0.31083 -0.30779 -0.28896 -0.28381 -0.27784 -0.27044 -0.25776 -0.25439 -0.24432 -0.24367 -0.24095 -0.23786 -0.21886 -0.08678 -0.06895 -0.06282 -0.05805 -0.05413 -0.05177 0.00279 0.00815 0.04176 0.05588 0.06854 0.07204 0.08521 0.08814 0.09618 0.10198 0.10385 0.10637 0.11057 0.11377 0.11566 0.11879 0.12462 0.12579 0.12858 0.13589 0.13740 0.13782 0.14357 0.14580 0.15023 0.15156 0.15432 0.15441 0.16121 0.16285 0.16617 0.17007 0.17321 0.17539 0.18029 0.18563 0.18708 0.19022 0.19964 0.20316 0.20907 0.21500 0.22470 0.23050 0.23567 0.24211 0.24492 0.24765 0.24967 0.25182 0.25720 0.26201 0.26582 0.27151 0.27526 0.27895 0.28688 0.29436 0.30069 0.31504 0.31893 0.32267 0.33116 0.34430 0.34929 0.35665 0.36292 0.37090 0.37413 0.37819 0.37981 0.38265 0.39238 0.39451 0.40615 0.41768 0.42648 0.43967 0.44939 0.45522 0.46617 0.47476 0.47986 0.48169 0.49177 0.49636 0.49704 0.51085 0.51600 0.52330 0.53789 0.55006 0.55935 0.57141 0.57383 0.58500 0.61208 0.61981 0.62371 0.62992 0.64132 0.64370 0.64779 0.65784 0.66773 0.67815 0.70531 0.70831 0.72422 0.73857 0.75752 0.77046 0.77508 0.78665 0.80273 0.81816 0.82473 0.83664 0.84253 0.85264 0.85397 0.85734 0.86882 0.87314 0.87782 0.88597 0.89282 0.90842 0.91467 0.91838 0.92483 0.94576 0.97117 0.97353 0.98242 0.99245 1.01313 1.02627 1.03932 1.04502 1.06100 1.06229 1.07149 1.07381 1.08303 1.09009 1.09266 1.10304 1.10778 1.11584 1.12321 1.13662 1.14584 1.16678 1.18196 1.19162 1.20716 1.22075 1.24610 1.26947 1.28031 1.28429 1.29188 1.32282 1.35196 1.37113 1.41344 1.62138 1.62894 1.63705 1.64947 1.68002 1.69652 1.72764 1.74975 1.78370 1.79684 1.82502 22.34399 22.35121 22.35562 22.36455 22.37431 22.40981 22.48882 22.53786 22.59078 22.59732 22.59820 22.60120 22.60357 22.61740 22.62887 22.63620 41.49082 41.49255 41.49548 41.50382 41.50670 41.51197 41.51449 41.52244 41.53130 41.53382 41.54313 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.295379 -0.272684 -0.279911 -0.283533 -0.262712 -0.195969 -0.235616 -0.251188 -0.238603 -0.233832 -0.234233 0.055111 -0.187834 -0.098075 -0.093395 -0.437027 -0.052346 0.343657 0.343222 0.322715 0.326211 -0.780053 0.311987 -0.771798 -0.764246 -0.756049 -0.757070 0.292521 0.302968 0.315323 0.282408 0.257859 0.302519 0.209802 0.267555 0.246971 0.267874 0.259881 0.253511 0.249747 0.247892 0.255241 0.247130 0.247856 0.246488 0.266365 0.262329 0.248416 0.247994 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O O O O O O C C C C C C C C C C C C C C C C -0.295379 -0.272684 -0.279911 -0.283533 -0.262712 -0.195969 -0.235616 -0.251188 -0.238603 -0.233832 -0.234233 0.347632 0.115134 0.217248 0.189013 0.123352 0.157456 0.343657 0.343222 0.322715 0.326211 0.002347 0.311987 -0.008660 -0.013983 0.004659 0.001670 0.00000 -4.14664601e-01 -9.58046517e-01 -5.45649225e-01 2.06638429e+02 1.83301861e+01 2.19404946e+02 1.39275098e+00 5.91095993e+00 1.92398507e+02 -2.2620 -0.0003 0.0000 0.0008 2.6389 8.0628 19.4911 23.4883 30.0589 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4257 23.4308 30.0157 35.8714 40.6839 47.0736 48.5480 53.2506 58.1134 63.1328 67.3741 71.6154 74.5845 76.5386 81.9764 84.8620 88.9246 104.3161 117.4664 122.4219 128.0348 145.2455 160.4694 182.8603 194.9197 202.5954 217.5742 235.1926 249.6980 269.6362 281.4158 288.6955 303.5613 311.9715 384.8617 387.3109 405.5399 441.5850 469.0980 488.2748 511.0099 549.0257 555.9512 560.2150 561.8125 567.1615 579.9635 599.8251 607.6331 620.5547 636.6153 639.2916 678.1726 710.3104 760.9259 776.9590 785.6672 825.3442 863.2586 868.3703 898.6759 908.7417 954.7067 959.3283 977.0218 984.7578 990.5816 992.5973 1000.8701 1001.6292 1003.2540 1030.8679 1041.2287 1042.4314 1043.3705 1044.8387 1044.9740 1049.9879 1107.7296 1120.9809 1149.6383 1179.1997 1180.9506 1183.5267 1191.9470 1205.4470 1234.8291 1250.9742 1260.3544 1302.7288 1308.4710 1328.4657 1338.9115 1365.0554 1371.3908 1372.6885 1379.5248 1381.9601 1384.8039 1385.7959 1386.5028 1387.8234 1449.8789 1451.9643 1452.9086 1453.2827 1453.5028 1454.2132 1455.1437 1456.3059 1458.3148 1460.8800 1476.1364 1637.6170 1656.5235 1660.8269 1667.3278 1668.8838 1674.4446 2956.7358 2983.8531 3003.7123 3004.6433 3005.8355 3008.8173 3009.5696 3019.0284 3036.5875 3043.6099 3046.0518 3095.6072 3096.8428 3100.3828 3101.2264 3102.4961 3127.9482 3141.1243 3142.1800 3142.3929 3142.9766 3144.2271 5.8476 4.7647 6.2758 4.5926 4.9818 3.5741 2.0896 2.5554 1.8690 2.3075 3.8864 3.3719 2.8120 5.0111 1.0833 5.0481 3.3568 4.6694 4.0834 1.2694 1.0666 7.2419 5.2738 7.0419 6.5255 5.2195 6.3733 5.2588 3.8558 6.3455 7.5278 4.9985 6.4985 2.9098 3.5600 3.3642 3.4387 4.3768 3.9331 3.8477 3.9151 3.2703 3.2425 3.3462 3.3752 3.4105 4.9000 5.7678 4.9916 4.1999 5.3062 4.0687 4.7091 3.8824 4.3928 3.4118 4.8875 4.6738 4.8101 6.4887 6.8231 4.2176 3.1376 4.0576 2.4700 2.2288 2.0049 2.0461 2.2270 1.9395 2.7524 3.8626 2.3456 1.6544 2.3396 1.6907 1.6492 1.6721 2.2006 3.4787 2.2671 3.0003 2.8411 3.3291 3.3378 3.5245 1.2809 1.4682 1.2543 1.2229 1.3811 1.3401 1.3591 1.4016 1.2929 1.2254 1.2941 1.2781 1.2443 1.2521 1.2597 1.2815 1.0566 1.0566 1.0560 1.0569 1.0519 1.0552 1.0524 1.0498 1.0542 1.0522 1.0900 8.6971 9.9302 9.7290 9.5772 9.6580 9.8726 1.0878 1.0814 1.0381 1.0368 1.0388 1.0380 1.0375 1.0814 1.0842 1.0841 1.0599 1.0977 1.0953 1.0938 1.0956 1.0941 1.1082 1.1015 1.1026 1.1007 1.1023 1.1019 0.0013 0.0015 0.0033 0.0035 0.0049 0.0047 0.0029 0.0043 0.0037 0.0054 0.0104 0.0102 0.0092 0.0173 0.0043 0.0214 0.0156 0.0299 0.0332 0.0112 0.0103 0.0900 0.0800 0.1387 0.1461 0.1262 0.1778 0.1714 0.1416 0.2718 0.3512 0.2455 0.3528 0.1669 0.3107 0.2973 0.3332 0.5028 0.5099 0.5405 0.6023 0.5808 0.5905 0.6187 0.6277 0.6464 0.9711 1.2227 1.0859 0.9529 1.2670 0.9797 1.2761 1.1541 1.4986 1.2135 1.7775 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