Gaussian 09 GINC-KIMIK2103 CBGUSER 000117054 EM64L-G09RevD.01 28-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 220.1366999999999 0 1 AuxInfo=1/0/N:12,13,14,15,7,10,11,8,9,5,6,16,17,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:41OOO1O1CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s5;s2s6;s7;s7;s5;s5;s6;s6;s1s3s10;s2s4s11;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6346.inp" -scrdir="/scratch/" chk=000117054.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000117054 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 16 9 17 16 17 8 12 13 18 9 14 15 19 10 11 20 21 22 23 24 25 16 26 27 17 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.4312 1.3662 1.4312 1.3662 1.2232 1.2233 1.5312 1.5272 1.5302 1.0975 1.5311 1.5271 1.5302 1.0975 1.5273 1.5273 1.0976 1.0976 1.0971 1.0968 1.0969 1.0971 1.5117 1.0959 1.0957 1.5116 1.0957 1.0958 1.0954 1.0951 1.0951 1.0953 1.0948 1.0953 1.0954 1.0951 1.0951 1.0953 1.0948 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 8 8 8 12 12 13 9 9 9 14 14 15 10 10 10 11 11 20 1 1 1 5 5 22 2 2 2 6 6 24 7 7 7 16 16 26 7 7 7 17 17 28 5 5 5 30 30 31 5 5 5 33 33 34 6 6 6 36 36 37 6 6 6 39 39 40 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 16 17 12 13 18 13 18 18 14 15 19 15 19 19 11 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 3 10 10 4 11 11 115.4908 115.5005 110.4209 111.3625 108.5011 110.3344 108.7626 107.3563 110.4159 111.359 108.501 110.3355 108.7683 107.3585 111.3744 109.708 109.8454 109.6838 109.8743 106.2222 109.9103 109.1932 108.8451 110.289 109.7398 108.8337 109.9143 108.838 109.1881 109.7414 110.2948 108.8345 112.0023 109.7663 109.6614 108.0142 108.2766 109.0558 111.9993 109.7465 109.6771 108.2411 108.0533 109.0594 111.3181 110.8175 110.787 108.0142 108.0371 107.7285 111.2178 111.2258 110.7055 108.0416 107.9794 107.5194 111.3189 110.808 110.7934 108.011 108.0394 107.7318 111.2205 111.2216 110.7031 108.0447 107.98 107.5197 125.9026 108.8663 125.2311 125.8965 108.8715 125.2319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 8 8 17 17 17 9 9 12 12 12 13 13 13 18 18 18 8 8 8 13 13 13 18 18 18 8 8 8 12 12 12 18 18 18 14 14 14 15 15 15 19 19 19 9 9 9 15 15 15 19 19 19 9 9 9 14 14 14 19 19 19 11 11 11 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 7 7 26 26 27 27 7 7 28 28 29 29 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 16 16 9 9 9 17 17 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 5 22 23 3 10 6 24 25 4 11 1 22 23 1 22 23 1 22 23 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 24 25 2 24 25 2 24 25 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 16 26 27 16 26 27 16 26 27 17 28 29 17 28 29 17 28 29 1 3 1 3 1 3 2 4 2 4 2 4 179.9996 -58.8966 59.7884 0.0014 -179.9369 179.9946 59.7835 -58.8953 -0.0019 -179.9467 -177.0575 62.4991 -57.3901 60.0008 -60.4425 179.6683 -57.9465 -178.3898 61.721 -61.6033 178.1629 58.6389 61.9358 -58.2981 -177.8221 179.4445 59.2107 -60.3133 59.6716 -60.8055 179.7198 -63.3196 176.2033 56.7286 178.3071 57.83 -61.6447 -177.0567 -57.3947 62.5001 60.0062 179.6683 -60.437 -57.9417 61.7203 -178.385 -61.6067 178.1693 58.6433 61.9252 -58.2988 -177.8248 179.4407 59.2167 -60.3093 59.6729 -60.8071 179.7221 -63.3103 176.2097 56.7389 178.3076 57.8277 -61.6431 178.1987 58.2228 -61.5661 56.5702 -63.4057 176.8054 -59.8382 -179.814 60.3971 -178.1966 61.5572 -58.2336 -56.554 -176.8002 63.409 59.857 -60.3892 179.8201 178.9504 -0.9884 -60.0553 120.0059 57.9115 -122.0274 178.9497 -0.9956 -59.9308 120.1239 58.0422 -121.9031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 8566 LenP2D= 26706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.62D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00202 0.00261 0.00355 0.00366 0.00372 0.00404 0.00413 0.00448 0.00522 0.00631 0.01253 0.01996 0.02144 0.03558 0.03606 0.03658 0.03711 0.03794 0.04171 0.04467 0.04651 0.04745 0.04768 0.04963 0.04983 0.05003 0.05217 0.05259 0.05342 0.05465 0.05469 0.05513 0.05531 0.05537 0.05581 0.05590 0.05612 0.05613 0.06496 0.08132 0.09144 0.09586 0.11112 0.11411 0.12041 0.13188 0.13329 0.13571 0.13650 0.15441 0.15943 0.15965 0.15997 0.15999 0.16000 0.16000 0.16001 0.16015 0.16017 0.16039 0.16192 0.16429 0.16569 0.16934 0.17083 0.20813 0.21750 0.21895 0.22061 0.22625 0.24463 0.24799 0.24829 0.25061 0.25451 0.26780 0.29152 0.29263 0.29412 0.29512 0.29674 0.29796 0.30128 0.30221 0.31300 0.32901 0.33629 0.33946 0.33955 0.33985 0.34001 0.34017 0.34041 0.34070 0.34105 0.34145 0.34162 0.34178 0.34193 0.34202 0.34207 0.34209 0.34221 0.34227 0.34230 0.34236 0.34261 0.34273 0.34740 0.35852 0.40811 0.42004 0.51682 0.55436 0.79206 0.93979 RFO step: Lambda=-6.60769309D-07. 1 2 3 0.00134116 0.00000213 0.00000000 0.00000083 0.00000033 0.00000033 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 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 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 2.82408 2.64254 2.82413 2.64255 2.36555 2.36555 2.90016 2.92508 2.92033 2.09507 2.89998 2.92512 2.92038 2.09508 2.91003 2.91004 2.08644 2.08661 2.09175 2.09009 2.09009 2.09170 2.87544 2.09421 2.09359 2.87541 2.09394 2.09387 2.09194 2.08776 2.09020 2.09272 2.08547 2.08873 2.09193 2.08777 2.09021 2.09272 2.08549 2.08875 2.02879 2.02855 1.90390 1.94593 1.87682 1.94517 1.89561 1.89449 1.90405 1.94593 1.87689 1.94509 1.89555 1.89441 1.93727 1.92047 1.92050 1.92066 1.92029 1.84245 1.87964 1.89473 1.88828 1.95320 1.95647 1.88963 1.87975 1.88841 1.89465 1.95622 1.95325 1.88967 1.96976 1.93923 1.94187 1.88196 1.88268 1.84250 1.96972 1.94031 1.94084 1.88275 1.88191 1.84249 1.93638 1.92787 1.95086 1.87830 1.88483 1.88305 1.93150 1.93641 1.93299 1.88846 1.88162 1.89112 1.93645 1.92778 1.95092 1.87829 1.88486 1.88298 1.93151 1.93639 1.93311 1.88835 1.88163 1.89112 2.14777 1.92445 2.21096 2.14776 1.92453 2.21090 -3.09099 -0.97299 1.07399 0.00120 -3.14046 -3.09151 1.07362 -0.97343 0.00271 -3.13758 -3.02948 1.17260 -0.95438 1.09799 -0.98311 -3.11009 -0.97679 -3.05789 1.09832 -1.07563 3.12613 1.02929 1.08054 -1.00088 -3.09772 -3.11643 1.08533 -1.01151 1.10032 -0.99624 -3.09713 -1.03178 -3.12834 1.05396 -3.11866 1.06797 -1.03292 -3.03075 -0.95557 1.17132 1.09672 -3.11128 -0.98439 -0.97800 1.09719 -3.05911 -1.07709 3.12469 1.02795 1.07912 -1.00228 -3.09902 -3.11804 1.08375 -1.01299 1.10020 -0.99620 -3.09715 -1.03203 -3.12843 1.05380 -3.11874 1.06805 -1.03290 -3.14034 1.02647 -1.02110 1.01256 -1.10382 3.13180 -1.01050 -3.12687 1.10874 -3.13497 1.03006 -1.01752 -1.00479 -3.12295 1.11266 1.01825 -1.09991 3.13570 3.12415 -0.01751 -1.01048 2.13105 0.97172 -2.16994 -3.14022 0.00273 -0.98976 2.15319 0.99243 -2.14781 0.00003 -0.00003 0.00003 -0.00003 -0.00006 -0.00006 -0.00003 0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00010 -0.00017 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00006 0.00000 0.00002 0.00003 0.00001 0.00000 -0.00008 0.00001 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 -0.00005 0.00008 -0.00003 0.00004 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00003 0.00004 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 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0.00013 0.00020 -0.00019 0.00010 -0.00023 -0.00002 -0.00017 -0.00007 0.00010 0.00009 0.00007 -0.00001 0.00006 0.00004 -0.00005 -0.00003 -0.00007 0.00004 -0.00008 0.00000 0.00005 0.00003 0.00002 -0.00001 -0.00004 0.00009 0.00003 -0.00003 -0.00005 0.00000 -0.00007 0.00004 0.00003 -0.00015 0.00002 0.00013 0.00065 0.00116 0.00093 -0.00064 0.00088 -0.00056 -0.00057 -0.00061 0.00079 0.00013 0.00041 -0.00024 0.00015 0.00056 -0.00009 0.00031 0.00010 -0.00055 -0.00016 -0.00199 -0.00195 -0.00196 -0.00183 -0.00179 -0.00179 -0.00205 -0.00201 -0.00201 -0.00105 -0.00107 -0.00113 -0.00088 -0.00091 -0.00096 -0.00045 -0.00047 -0.00052 -0.00047 -0.00020 -0.00055 -0.00045 -0.00018 -0.00053 -0.00060 -0.00033 -0.00068 -0.00088 -0.00086 -0.00088 -0.00081 -0.00080 -0.00081 -0.00077 -0.00075 -0.00077 -0.00047 -0.00046 -0.00054 -0.00042 -0.00041 -0.00049 -0.00038 -0.00037 -0.00045 0.00087 0.00063 0.00063 0.00097 0.00072 0.00072 0.00088 0.00064 0.00064 0.00132 0.00096 0.00097 0.00133 0.00097 0.00099 0.00141 0.00105 0.00107 0.00237 0.00396 0.00267 0.00426 0.00261 0.00420 0.00373 0.00304 0.00414 0.00345 0.00405 0.00336 -0.00002 0.00015 -0.00004 0.00012 -0.00012 -0.00013 0.00000 -0.00004 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00005 -0.00007 0.00001 0.00000 -0.00003 -0.00003 -0.00004 -0.00002 -0.00017 -0.00002 0.00005 -0.00013 0.00000 0.00003 -0.00004 -0.00005 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00007 -0.00009 0.00002 0.00015 0.00008 -0.00014 -0.00008 -0.00003 0.00006 0.00006 -0.00003 -0.00008 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00005 -0.00006 0.00006 -0.00004 0.00002 0.00000 -0.00009 0.00005 -0.00001 0.00016 -0.00013 0.00001 -0.00012 0.00009 0.00018 0.00002 -0.00019 0.00012 -0.00004 -0.00010 0.00020 -0.00003 -0.00015 0.00007 0.00000 -0.00010 -0.00008 -0.00003 0.00003 0.00007 0.00002 -0.00001 0.00003 0.00008 0.00001 0.00000 -0.00005 -0.00007 -0.00002 -0.00003 0.00001 0.00004 0.00001 0.00000 0.00000 0.00009 0.00003 -0.00001 -0.00004 -0.00008 -0.00002 -0.00003 0.00005 -0.00007 -0.00002 0.00009 -0.00213 -0.00212 -0.00207 0.00052 0.00041 -0.00320 -0.00331 -0.00343 0.00023 0.00078 -0.00002 -0.00001 -0.00002 0.00005 0.00005 0.00005 -0.00005 -0.00005 -0.00005 -0.00114 -0.00116 -0.00115 -0.00104 -0.00106 -0.00104 -0.00121 -0.00123 -0.00122 -0.00005 -0.00012 -0.00009 -0.00009 -0.00015 -0.00012 0.00012 0.00005 0.00008 -0.00003 0.00017 0.00022 -0.00001 0.00019 0.00023 -0.00003 0.00017 0.00022 0.00008 0.00007 0.00008 0.00014 0.00013 0.00015 0.00009 0.00008 0.00009 0.00019 0.00014 0.00016 0.00012 0.00007 0.00010 0.00019 0.00014 0.00016 0.00062 0.00032 0.00056 0.00061 0.00032 0.00055 0.00069 0.00039 0.00063 -0.00004 -0.00025 -0.00001 -0.00002 -0.00022 0.00001 -0.00008 -0.00029 -0.00005 0.00199 0.00188 0.00222 0.00210 0.00214 0.00203 0.00111 0.00168 0.00125 0.00183 0.00117 0.00175 2.82406 2.64269 2.82410 2.64268 2.36543 2.36542 2.90016 2.92504 2.92035 2.09506 2.90000 2.92510 2.92039 2.09505 2.90997 2.90997 2.08645 2.08662 2.09172 2.09005 2.09005 2.09168 2.87527 2.09419 2.09364 2.87528 2.09394 2.09390 2.09190 2.08771 2.09020 2.09270 2.08544 2.08871 2.09190 2.08773 2.09019 2.09270 2.08547 2.08872 2.02872 2.02846 1.90392 1.94608 1.87690 1.94503 1.89553 1.89446 1.90412 1.94599 1.87686 1.94501 1.89554 1.89441 1.93730 1.92048 1.92049 1.92064 1.92034 1.84238 1.87969 1.89470 1.88830 1.95320 1.95638 1.88968 1.87975 1.88857 1.89452 1.95623 1.95313 1.88977 1.96995 1.93925 1.94168 1.88207 1.88264 1.84240 1.96992 1.94028 1.94069 1.88282 1.88191 1.84239 1.93630 1.92784 1.95089 1.87838 1.88485 1.88303 1.93153 1.93650 1.93300 1.88846 1.88157 1.89105 1.93643 1.92775 1.95093 1.87833 1.88487 1.88299 1.93151 1.93648 1.93314 1.88834 1.88159 1.89104 2.14775 1.92443 2.21101 2.14768 1.92451 2.21099 -3.09312 -0.97511 1.07192 0.00172 -3.14004 -3.09471 1.07032 -0.97686 0.00295 -3.13680 -3.02950 1.17259 -0.95440 1.09803 -0.98306 -3.11004 -0.97684 -3.05793 1.09827 -1.07677 3.12497 1.02815 1.07951 -1.00194 -3.09876 -3.11764 1.08410 -1.01272 1.10026 -0.99636 -3.09722 -1.03187 -3.12849 1.05384 -3.11855 1.06801 -1.03284 -3.03077 -0.95539 1.17154 1.09672 -3.11108 -0.98415 -0.97802 1.09736 -3.05889 -1.07701 3.12476 1.02804 1.07926 -1.00215 -3.09887 -3.11795 1.08383 -1.01290 1.10039 -0.99606 -3.09699 -1.03190 -3.12836 1.05390 -3.11855 1.06818 -1.03275 -3.13973 1.02679 -1.02054 1.01317 -1.10350 3.13235 -1.00981 -3.12648 1.10937 -3.13501 1.02981 -1.01753 -1.00481 -3.12317 1.11267 1.01817 -1.10020 3.13565 3.12614 -0.01563 -1.00826 2.13316 0.97386 -2.16791 -3.13911 0.00442 -0.98851 2.15502 0.99360 -2.14606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000024 0.005573 0.001341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.696218e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 16 9 17 16 17 8 12 13 18 9 14 15 19 10 11 20 21 22 23 24 25 16 26 27 17 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.4944 1.3984 1.4945 1.3984 1.2518 1.2518 1.5347 1.5479 1.5454 1.1087 1.5346 1.5479 1.5454 1.1087 1.5399 1.5399 1.1041 1.1042 1.1069 1.106 1.106 1.1069 1.5216 1.1082 1.1079 1.5216 1.1081 1.108 1.107 1.1048 1.1061 1.1074 1.1036 1.1053 1.107 1.1048 1.1061 1.1074 1.1036 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 8 8 8 12 12 13 9 9 9 14 14 15 10 10 10 11 11 20 1 1 1 5 5 22 2 2 2 6 6 24 7 7 7 16 16 26 7 7 7 17 17 28 5 5 5 30 30 31 5 5 5 33 33 34 6 6 6 36 36 37 6 6 6 39 39 40 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 16 17 12 13 18 13 18 18 14 15 19 15 19 19 11 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 3 10 10 4 11 11 116.2413 116.2275 109.0854 111.4939 107.5336 111.4499 108.6106 108.5462 109.0943 111.4936 107.5379 111.4452 108.6072 108.5417 110.9972 110.0349 110.0365 110.0456 110.0246 105.5645 107.6953 108.5603 108.1906 111.9102 112.0977 108.2678 107.702 108.1979 108.5557 112.0832 111.9132 108.2703 112.8591 111.1098 111.261 107.8282 107.8696 105.5678 112.8565 111.1713 111.202 107.8736 107.8253 105.5669 110.9462 110.4589 111.7762 107.6188 107.9926 107.8906 110.667 110.9484 110.7521 108.2011 107.8091 108.3533 110.9503 110.4537 111.7795 107.6184 107.9943 107.8871 110.6675 110.9469 110.7592 108.1945 107.8092 108.3533 123.0584 110.2631 126.6784 123.0574 110.2672 126.6754 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 16 16 16 8 8 17 17 17 9 9 12 12 12 13 13 13 18 18 18 8 8 8 13 13 13 18 18 18 8 8 8 12 12 12 18 18 18 14 14 14 15 15 15 19 19 19 9 9 9 15 15 15 19 19 19 9 9 9 14 14 14 19 19 19 11 11 11 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 7 7 26 26 27 27 7 7 28 28 29 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 8 8 8 16 16 9 9 9 17 17 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 5 22 23 3 10 6 24 25 4 11 1 22 23 1 22 23 1 22 23 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 24 25 2 24 25 2 24 25 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 16 26 27 16 26 27 16 26 27 17 28 29 17 28 29 17 28 29 1 3 1 3 1 3 2 4 2 4 2 -177.1004 -55.748 61.535 0.0686 -179.9348 -177.1306 61.5142 -55.7732 0.1555 -179.77 -173.5767 67.1849 -54.6821 62.9101 -56.3283 -178.1953 -55.9657 -175.2041 62.9289 -61.6288 179.1143 58.9742 61.9104 -57.3465 -177.4865 -178.5581 62.185 -57.955 63.0435 -57.0803 -177.4522 -59.1166 -179.2404 60.3877 -178.6862 61.1899 -59.182 -173.6491 -54.7499 67.112 62.8377 -178.2631 -56.4012 -56.035 62.8642 -175.274 -61.713 179.0315 58.8973 61.8289 -57.4266 -177.5608 -178.6503 62.0942 -58.04 63.0371 -57.0779 -177.4535 -59.1308 -179.2458 60.3786 -178.6905 61.1945 -59.1811 -179.9283 58.8121 -58.5048 58.0152 -63.2444 179.4387 -57.8971 -179.1567 63.5264 -179.6206 59.018 -58.2995 -57.5703 -178.9317 63.7507 58.3413 -63.0201 179.6624 179.0004 -1.0031 -57.8962 122.1003 55.6754 -124.3282 -179.9214 0.1564 -56.7092 123.3686 56.8619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 AuxInfo=1/0/N:12,13,14,15,7,10,11,8,9,5,6,16,17,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:41OOO1O1CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s5;s2s6;s7;s7;s5;s5;s6;s6;s1s3s10;s2s4s11;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.207269 0.000000 2.307150 6.487982 0.000000 6.489325 2.307156 5.103590 0.000000 2.426018 9.609193 4.226168 8.892966 0.000000 9.608783 2.426042 8.891051 4.226242 11.994464 0.000000 3.703620 3.703520 2.820614 2.820525 6.126064 6.125993 0.000000 1.431242 8.506385 2.716247 7.561330 1.531175 10.924744 4.882737 0.000000 8.506566 1.431249 7.559958 2.716370 10.925442 1.531125 4.882710 9.755662 0.000000 2.342551 4.865090 2.432078 4.335059 4.752100 7.269019 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2.770312 12.604253 6.423957 8.922161 1.106088 3.527480 15.081948 13.679827 5.122655 10.164173 2.521760 13.716932 7.848167 7.596748 3.215278 2.534097 12.807560 12.624390 6.718031 6.421777 8.965422 9.175625 1.790347 1.787400 0.000000 3.416298 10.109519 4.962342 9.479751 2.196035 12.465852 6.733479 2.830893 11.466833 5.422429 7.796967 2.806785 1.107419 13.836945 12.694615 4.489838 9.120965 3.097555 12.178148 6.684560 7.241393 2.627890 3.837259 11.485752 11.809162 5.064050 5.780885 8.094329 7.592195 2.632734 3.127039 3.837245 0.000000 2.600551 8.930838 4.677353 8.629621 2.196718 11.231997 5.799181 2.786202 10.359952 4.339789 6.643543 3.519527 1.103585 12.670748 11.331242 3.801402 8.078871 2.525623 10.919824 5.980839 6.391099 3.098750 3.820347 10.501703 10.741055 3.876576 4.483748 6.781877 6.387302 3.839589 3.810480 4.379911 1.791018 0.000000 3.935136 10.683594 5.977876 10.333969 2.195528 12.986047 7.472541 3.507568 12.119177 5.996918 8.375309 2.817369 1.105307 14.436927 13.025184 5.262898 9.816488 2.510463 12.680648 7.659784 7.958630 3.825315 4.371904 12.278349 12.466552 5.637722 6.037108 8.450412 8.160675 3.205417 2.597091 3.824256 1.787964 1.791026 0.000000 11.398756 4.178029 10.399916 5.212843 13.834595 2.201554 7.705398 12.695400 2.780725 9.017476 6.508483 15.169942 13.981836 1.107002 2.833279 10.248217 5.172701 13.724017 3.102111 7.857732 7.700480 12.833125 12.755821 3.088213 2.655289 9.244797 9.111553 6.574448 6.765041 15.412222 16.012572 15.232689 14.242173 13.106696 14.856614 0.000000 11.938406 4.627164 11.213932 6.211099 14.334249 2.193582 8.385321 13.317248 3.479998 9.546225 7.014411 15.749321 14.317111 1.104800 2.789670 10.899679 5.877104 14.195215 2.528077 8.562767 8.579117 13.475796 13.499441 3.762791 3.844198 9.588632 9.603075 7.029536 7.014137 16.016863 16.519825 15.911642 14.598647 13.363215 15.120907 1.785046 0.000000 11.303704 4.108286 10.339488 5.207876 13.724686 2.211325 7.636691 12.608978 2.769878 8.923656 6.423628 15.087208 13.693986 1.106090 3.527515 10.167079 5.122363 13.716477 2.522318 7.604227 7.850146 12.634822 12.806277 2.533916 3.213640 8.965381 9.176039 6.709936 6.425848 15.242406 15.917402 15.268181 13.854631 12.785051 14.569112 1.790365 1.787366 0.000000 10.099440 3.415124 9.472076 4.961441 12.452915 2.196064 6.725047 11.455216 2.830804 7.793036 5.422893 13.821728 12.689578 2.806851 1.107418 9.113229 4.489034 12.159815 3.097544 7.234212 6.665322 11.802793 11.468932 3.837437 2.628382 8.096095 7.589909 5.060366 5.795212 14.230695 14.583159 13.834394 13.131791 11.804767 13.474597 2.632096 3.128097 3.837032 0.000000 8.923902 2.599621 8.624716 4.676982 11.222999 2.196729 5.793240 10.352055 2.786121 6.641112 4.340605 12.660117 11.329161 3.519509 1.103595 8.073741 3.801054 10.905889 2.525594 6.390494 5.962564 10.737671 10.489530 3.819963 3.099582 6.786895 6.382942 3.867240 4.502007 13.099461 13.352409 12.770114 11.807252 10.387519 12.053950 3.839157 3.810791 4.379970 1.790953 0.000000 10.678408 3.934691 10.330247 5.977483 12.979075 2.195648 7.468356 12.113069 3.507562 8.373758 5.997663 14.428194 13.026314 2.817353 1.105317 9.812729 5.262698 12.668029 2.510527 7.960705 7.643911 12.465611 12.267080 4.371776 3.825723 8.455984 8.156271 5.627702 6.054069 14.851945 15.112060 14.555216 13.481031 12.057231 13.735005 3.204354 2.597613 3.824640 1.787973 1.791042 0.000000 1.7082584 0.0940042 0.0912409 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= 200 200 200 200 200 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 8467 LenP2D= 26396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.80D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 200 200 200 200 200 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -809.144844535578 -809.312369355956 -0.167524820378 -809.429625961377 -0.117256605421 -808.635155607115 0.794470354262 -809.580239624944 -0.945084017829 -809.632641541465 -0.052401916522 -809.650450582423 -0.017809040958 -809.650834867866 -0.000384285442 -809.650849054828 -0.000014186962 -809.650884065996 -0.000035011168 -809.650884286279 -0.000000220283 -809.650884295721 -0.000000009442 -809.650884341276 -0.000000045555 -809.650884360904 -0.000000019628 -809.650884361160 -0.000000000256 -809.650884361185 -0.000000000025 -809.650884361 16 8.067291976059e+02 -4.239777811314e+03 1.448776287830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340132. IVT= 164256 IEndB= 164256 NGot= 2818572288 MDV= 2533483777 LenX= 2533483777 LenY= 2533435812 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47032000e-03 -1.36455371e+00 2.13574299e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002432249 -0.019217730 0.000638584 0.002439302 -0.019255446 0.000392062 0.009315385 0.041347445 -0.001580385 -0.009287434 0.041223445 -0.000883986 -0.003586660 -0.004658934 -0.005039739 0.003446491 -0.004458682 0.005412722 0.000048738 0.002919957 -0.000779221 0.029755206 0.006174239 0.003494685 -0.029536321 0.006077225 -0.004996496 -0.006234618 0.006705024 0.000103223 0.006239237 0.006754992 0.000047703 0.000096420 0.003514527 0.004136789 -0.002966429 -0.004168980 -0.000848016 -0.000036556 0.003254569 -0.004293502 0.002905914 -0.004085779 0.001166168 -0.027350445 -0.031846787 0.001065713 0.027233184 -0.031661030 0.002259140 -0.001898711 -0.002152165 0.007284710 0.002157834 -0.002514604 -0.007092853 0.000105531 0.003834305 -0.002386358 -0.000105165 0.003839548 0.002462938 0.001401570 0.005614677 -0.004663314 0.000458492 0.006817134 0.003669289 -0.000361764 0.006598278 -0.003926246 -0.001542117 0.005819448 0.004357692 0.001591232 -0.007929953 -0.002727016 0.001971792 -0.007968695 0.002964534 -0.001986467 -0.007933662 0.003009194 -0.001606169 -0.008033875 -0.002759873 0.001481366 0.003887166 -0.005978689 0.004294555 -0.004124984 0.000000561 0.002132527 0.005303974 0.005533322 0.001166775 0.003963731 -0.006538407 -0.005758614 -0.002438020 -0.000795484 0.005317987 -0.004103465 0.000020395 -0.001670056 0.004160958 0.005723886 -0.004265987 -0.004076634 0.000041936 -0.001927440 0.005054234 -0.005889403 -0.001399664 0.004294133 0.006288150 0.005727318 -0.002400114 0.001106482 -0.005333990 -0.004129472 -0.000000888 0.041347445 0.009634552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -809.663864769045 -809.663980429608 -0.000115660563 -809.664220735633 -0.000240306025 -809.664220417248 0.000000318385 -809.664221135085 -0.000000717837 -809.664221218551 -0.000000083466 -809.664221270254 -0.000000051703 -809.664221275416 -0.000000005162 -809.664221275494 -0.000000000079 -809.664221275507 -0.000000000013 -809.664221276 10 8.056529324222e+02 -4.203746006842e+03 1.431565569724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340132. IVT= 164256 IEndB= 164256 NGot= 2818572288 MDV= 2533483777 LenX= 2533483777 LenY= 2533435812 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800615 -18.800607 -18.757477 -18.757477 -10.025146 -10.025133 -9.949383 -9.949375 -9.916079 -9.916069 -9.911022 -9.911021 -9.900034 -9.889780 -9.889776 -9.882142 -9.882129 -1.002709 -1.002625 -0.925967 -0.925816 -0.744449 -0.737335 -0.729465 -0.682763 -0.640016 -0.618655 -0.617346 -0.617335 -0.563453 -0.513943 -0.511264 -0.500803 -0.498498 -0.452203 -0.446560 -0.436410 -0.429327 -0.426516 -0.408992 -0.404942 -0.399839 -0.385561 -0.385255 -0.376079 -0.373348 -0.355625 -0.348478 -0.342362 -0.340063 -0.337464 -0.331215 -0.322205 -0.319251 -0.311941 -0.308022 -0.299424 -0.296962 -0.295176 -0.291877 -0.291528 -0.285255 -0.284859 -0.253019 -0.251958 -0.225976 -0.222310 -0.044551 -0.039890 0.049902 0.055192 0.074787 0.080777 0.085541 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-0.20752 -0.04886 -0.61232 -0.20259 0.60348 -1.26523 0.84328 -0.26293 0.19805 0.33434 0.13870 0.39940 -0.48230 0.69752 -0.64876 -0.34276 0.25910 0.21459 -0.26847 0.12939 -0.03061 -0.00634 0.02843 0.27716 -0.28295 0.00641 0.01677 -0.05374 -0.05192 0.00642 0.00826 0.00593 0.08314 0.08616 -0.02662 0.05489 -0.04660 0.01290 0.01038 0.00662 -0.01445 -0.01885 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13241 0.85927 0.95026 0.90182 0.97572 1.18302 1.25607 0.15896 0.39023 0.46708 1.13241 0.85927 0.95026 0.90186 0.97555 1.18292 1.25629 0.15875 0.39015 0.46735 1.13254 0.85916 0.97730 0.85707 1.31217 1.05269 1.01055 0.44257 0.21013 0.37887 1.13254 0.85916 0.97730 0.85708 1.31238 1.05272 1.01031 0.44266 0.21013 0.37878 1.17433 0.81418 0.72615 0.54282 0.85202 0.86825 0.89386 0.02597 0.07686 0.10438 1.17433 0.81418 0.72614 0.54283 0.85189 0.86976 0.89250 0.02582 0.08106 0.10038 1.17426 0.81430 0.72337 0.61530 0.83120 0.88976 0.94811 0.04766 0.08051 0.24176 1.17446 0.81412 0.74954 0.61831 0.70612 0.89257 0.97284 0.01391 0.09917 0.21148 1.17446 0.81412 0.74955 0.61824 0.70626 0.89274 0.97257 0.01381 0.09954 0.21121 1.17423 0.81416 0.72364 0.65686 0.85586 0.89961 0.93246 0.08061 0.15947 0.21173 1.17423 0.81416 0.72364 0.65687 0.85592 0.89964 0.93238 0.08066 0.15948 0.21169 1.17426 0.81434 0.72421 0.69635 0.87287 0.91074 0.91853 0.15545 0.21012 0.22110 1.17426 0.81435 0.72542 0.68913 0.92909 0.90339 0.87121 0.23771 0.19607 0.14993 1.17426 0.81434 0.72421 0.69635 0.87283 0.91084 0.91846 0.15541 0.21019 0.22105 1.17426 0.81435 0.72541 0.68916 0.92910 0.90481 0.86977 0.23765 0.19831 0.14776 1.17467 0.81393 0.80604 0.25115 0.86041 0.85259 0.71229 0.04225 0.06398 0.17731 1.17467 0.81393 0.80604 0.25114 0.86038 0.85254 0.71237 0.04216 0.06393 0.17744 0.51466 0.27131 0.51466 0.27134 0.51009 0.25235 0.51020 0.25342 0.51157 0.27008 0.51374 0.26004 0.51375 0.26007 0.51158 0.27002 0.50678 0.25422 0.50689 0.25281 0.50685 0.25395 0.50681 0.25309 0.50948 0.28143 0.51043 0.26742 0.51086 0.27325 0.50972 0.28961 0.50964 0.25149 0.51119 0.27620 0.50948 0.28140 0.51043 0.26742 0.51086 0.27329 0.50972 0.28960 0.50963 0.25147 0.51118 0.27622 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.274828 -0.274826 -0.233053 -0.233049 -0.078823 -0.078896 -0.366240 -0.252520 -0.252492 -0.508651 -0.508668 -0.697971 -0.690559 -0.697934 -0.690580 0.245386 0.245403 0.214024 0.214000 0.237563 0.236383 0.218349 0.226221 0.226188 0.218401 0.238998 0.240302 0.239203 0.240095 0.209093 0.222146 0.215885 0.200668 0.238869 0.212609 0.209118 0.222155 0.215849 0.200688 0.238893 0.212599 0.00000 -6.78917521e-04 -1.41667623e+00 2.08846024e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0017 -3.6008 0.0531 3.6012 -78.7147 -116.6650 -101.6504 0.0107 1.6391 0.2751 20.2953 -17.6550 -2.6403 0.0107 1.6391 0.2751 0.1661 -9.6890 1.8513 0.0465 -8.0467 0.9120 0.2184 9.8667 1.4267 -3.3442 -13234.2579 -758.3168 -318.7442 4.5925 103.9350 3.9570 4.5129 44.2552 3.3169 -2586.6250 -2451.2710 -167.8738 2.0560 9.3012 1.5440 0 -809.6642213 4.056E-9 2.182E-5 15.0890654,-13.1260472,-1.9630182,0.0079372,1.2186589,0.2045572 C01 [X(C13H24O4)] -0.0006789 -1.4166762 0.0208846 @ -0.000047359 -0.000023194 -0.000044610 0.000042647 -0.000028680 0.000058396 0.000001918 -0.000064050 0.000001535 -0.000004272 -0.000063960 0.000001926 -0.000006182 0.000004022 0.000001028 0.000020287 0.000076136 -0.000015907 -0.000002896 0.000001764 0.000009881 0.000049544 0.000004366 0.000037559 -0.000053697 -0.000038916 -0.000047224 0.000004321 -0.000031896 -0.000015519 -0.000000633 -0.000035595 0.000020674 0.000007511 0.000002990 -0.000005829 0.000006043 -0.000005169 -0.000001028 0.000010230 0.000004169 0.000002494 -0.000013610 -0.000012953 0.000002600 0.000037675 0.000070066 0.000020130 -0.000038640 0.000070235 -0.000033846 -0.000011121 0.000003731 -0.000010919 0.000000483 -0.000012383 0.000008015 -0.000001088 0.000006024 -0.000004858 0.000002634 0.000008210 -0.000001930 -0.000020697 -0.000008561 -0.000013549 0.000004874 0.000012572 0.000006401 -0.000005008 0.000003912 0.000005224 0.000026514 0.000019673 0.000012139 -0.000001049 0.000003524 0.000001685 -0.000007310 0.000006119 0.000009241 0.000004267 -0.000000116 -0.000004762 0.000005983 0.000010773 -0.000012291 0.000002511 0.000007832 0.000004393 -0.000006724 -0.000001097 -0.000007426 0.000007969 -0.000001555 0.000002782 -0.000008650 0.000011749 -0.000008621 -0.000003997 -0.000006247 0.000000857 -0.000002721 0.000004335 0.000001951 -0.000008254 0.000002901 0.000004273 0.000005012 -0.000002433 0.000002916 -0.000002379 -0.000000597 -0.000003257 0.000002638 0.000005582 0.000012894 0.000003279 0.000000224 -0.000003705 -0.000000055 -0.000003507 0.000006288 220.1366999999999 AuxInfo=1/0/N:12,13,14,15,7,10,11,8,9,5,6,16,17,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:41OOO1O1CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s5;s2s6;s7;s7;s5;s5;s6;s6;s1s3s10;s2s4s11;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000117054 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:12,13,14,15,7,10,11,8,9,5,6,16,17,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:41OOO1O1CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s5;s2s6;s7;s7;s5;s5;s6;s6;s1s3s10;s2s4s11;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15968.inp" -scrdir="/scratch/" chk=000117054-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 000117054 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000070 0.000022 0.123706 0.027039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.561914e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.8632839982 218 504 218 67 67 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 41 41 41 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 0 220.1366999999999 AuxInfo=1/0/N:12,13,14,15,7,10,11,8,9,5,6,16,17,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:41OOO1O1CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s5;s2s6;s7;s7;s5;s5;s6;s6;s1s3s10;s2s4s11;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.331490 0.000000 2.330706 6.642448 0.000000 6.642177 2.330702 5.277012 0.000000 2.445992 9.749001 4.259068 9.068770 0.000000 9.748945 2.446044 9.068796 4.258741 12.148196 0.000000 3.773357 3.773447 2.897506 2.897304 6.215844 6.215729 0.000000 1.494436 8.692916 2.757416 7.770750 1.534696 11.129131 5.006252 0.000000 8.692768 1.494467 7.770751 2.757117 11.129161 1.534601 5.006138 10.002351 0.000000 2.396790 4.934921 2.481495 4.421606 4.825741 7.356889 1.539920 3.788024 6.303624 0.000000 4.934810 2.396842 4.421808 2.481451 7.356667 4.825988 1.539925 6.303672 3.787979 2.538139 0.000000 3.811987 11.138136 5.181776 10.280031 1.547885 13.558807 7.500624 2.510924 12.479283 6.204988 8.741656 0.000000 2.959547 9.820967 4.905823 9.339860 1.545375 12.167087 6.494215 2.545870 11.229323 5.061295 7.483623 2.556096 0.000000 11.138663 3.812206 10.280422 5.181437 13.559691 1.547905 7.500992 12.479951 2.511000 8.742052 6.205167 14.941285 13.589960 0.000000 9.815067 2.958840 9.335538 4.905327 12.159425 1.545399 6.489220 11.222522 2.545806 7.481582 5.061927 13.580612 12.267184 2.556061 0.000000 1.398373 6.273134 1.251797 5.336920 3.745147 8.717154 2.550912 2.456988 7.553476 1.521616 3.906638 4.959743 4.234527 10.040196 8.882119 0.000000 6.272993 1.398380 5.337084 1.251798 8.717110 3.745081 2.550866 7.553542 2.456836 3.906589 1.521602 10.039751 8.886521 4.959724 4.234167 5.100731 0.000000 2.618366 9.661426 4.643175 9.153104 1.108661 12.013720 6.281435 2.146999 11.073256 4.834757 7.300560 2.172649 2.169610 13.464498 11.886567 3.960619 8.708594 0.000000 9.665736 2.619079 9.156532 4.643288 12.019163 1.108671 6.285040 11.078161 2.146979 7.302777 4.835085 13.469574 11.899590 2.172628 2.169579 8.712101 3.961031 11.906564 0.000000 4.085958 4.079441 2.826550 2.825076 6.448804 6.458897 1.104095 5.160767 5.152080 2.180675 2.180816 7.657543 6.627542 7.627515 6.969758 2.792409 2.789100 6.694939 6.483452 0.000000 4.075568 4.082232 2.835914 2.836895 6.453897 6.443035 1.104187 5.150635 5.158979 2.180765 2.180618 7.623193 6.970280 7.654034 6.612032 2.791563 2.794753 6.471067 6.692917 1.758548 0.000000 2.124066 8.868980 2.666811 7.778836 2.201894 11.310124 5.150213 1.106907 10.117684 4.103413 6.521199 2.837407 2.793713 12.601594 11.549098 2.696156 7.672924 3.089055 11.235372 5.065071 5.350685 0.000000 2.118639 8.886150 2.740837 7.815488 2.203561 11.314266 5.177388 1.106027 10.141121 4.120178 6.537444 2.737344 3.521170 12.634672 11.341685 2.731804 7.697796 2.530192 11.369226 5.400714 5.083212 1.793336 0.000000 8.889931 2.118760 7.818762 2.740809 11.319448 2.203297 5.181085 10.145841 1.106028 6.538591 4.119153 12.639833 11.353435 2.737750 3.521025 7.700812 2.731563 11.369335 2.529534 5.089018 5.407379 10.140936 10.330563 0.000000 8.864838 2.124014 7.775445 2.666185 11.305111 2.201828 5.146254 10.112987 1.106881 6.519736 4.104140 12.595279 11.550900 2.836913 2.794232 7.669649 2.696042 11.225650 3.089071 5.343442 5.059363 10.255220 10.131402 1.793344 0.000000 2.619712 5.078616 3.170421 4.869004 4.861985 7.432030 2.197438 4.037846 6.489543 1.108209 2.792960 6.320222 4.750376 8.840918 7.639553 2.139157 4.214805 4.933770 7.211735 2.559126 3.108021 4.259350 4.622617 6.654579 6.880164 0.000000 2.603055 5.080851 3.181529 4.877802 4.868113 7.417969 2.199100 4.025324 6.495521 1.107882 2.792712 6.278351 5.218177 8.864044 7.312749 2.139460 4.219419 4.622947 7.400615 3.108984 2.563099 4.597557 4.247062 6.902797 6.662094 1.764806 0.000000 5.078188 2.611210 4.876568 3.177047 7.429841 4.852776 2.198111 6.490734 4.032762 2.795482 1.108067 8.839878 7.635766 6.312733 4.742271 4.218520 2.139635 7.207428 4.920499 3.108417 2.558396 6.882680 6.657954 4.616756 4.260710 3.139124 2.592219 0.000000 5.081086 2.611613 4.870665 3.174930 7.419319 4.878336 2.198470 6.494379 4.030420 2.790243 1.108026 8.864365 7.315937 6.286094 5.233735 4.215850 2.138972 7.402944 4.633533 2.563864 3.108597 6.658876 6.900885 4.245669 4.602792 2.586602 3.128071 1.764798 0.000000 4.177601 11.401070 5.212398 10.401446 2.201488 13.837566 7.707107 2.779840 12.698081 6.507675 9.017925 1.107007 2.833933 15.174278 13.976249 5.172199 10.249785 3.102074 13.733014 7.705957 7.858486 2.655002 3.086261 12.764493 12.829911 6.578076 6.757158 9.244727 9.110468 0.000000 4.627120 11.938004 6.211465 11.213630 2.193626 14.333560 8.385095 3.480014 13.316741 7.014298 9.545889 1.104794 2.789177 15.749577 14.307659 5.877211 10.899327 2.528783 14.200670 8.584443 8.557028 3.844231 3.762927 13.504844 13.469563 7.038797 7.004648 9.586253 9.604748 1.785050 0.000000 4.107943 11.299753 5.208785 10.336736 2.211265 13.719096 7.633704 2.770312 12.604253 6.423957 8.922161 1.106088 3.527480 15.081948 13.679827 5.122655 10.164172 2.521760 13.716932 7.848167 7.596748 3.215278 2.534097 12.807560 12.624390 6.718031 6.421777 8.965422 9.175625 1.790348 1.787400 0.000000 3.416297 10.109519 4.962342 9.479752 2.196036 12.465852 6.733478 2.830893 11.466833 5.422429 7.796967 2.806785 1.107419 13.836945 12.694614 4.489838 9.120965 3.097555 12.178147 6.684560 7.241393 2.627890 3.837259 11.485752 11.809162 5.064050 5.780885 8.094329 7.592195 2.632734 3.127040 3.837245 0.000000 2.600550 8.930838 4.677352 8.629621 2.196719 11.231997 5.799181 2.786202 10.359952 4.339789 6.643543 3.519527 1.103585 12.670748 11.331241 3.801402 8.078870 2.525624 10.919824 5.980839 6.391098 3.098751 3.820348 10.501703 10.741055 3.876576 4.483748 6.781877 6.387302 3.839590 3.810480 4.379911 1.791019 0.000000 3.935135 10.683595 5.977876 10.333970 2.195528 12.986048 7.472541 3.507568 12.119178 5.996919 8.375309 2.817368 1.105307 14.436927 13.025184 5.262899 9.816488 2.510463 12.680649 7.659784 7.958630 3.825315 4.371904 12.278349 12.466552 5.637723 6.037109 8.450412 8.160676 3.205416 2.597091 3.824256 1.787964 1.791026 0.000000 11.398756 4.178029 10.399916 5.212842 13.834595 2.201554 7.705398 12.695399 2.780725 9.017476 6.508482 15.169942 13.981836 1.107002 2.833279 10.248217 5.172701 13.724017 3.102111 7.857732 7.700479 12.833125 12.755820 3.088212 2.655289 9.244796 9.111553 6.574448 6.765041 15.412223 16.012572 15.232688 14.242173 13.106695 14.856614 0.000000 11.938406 4.627164 11.213932 6.211099 14.334248 2.193581 8.385321 13.317248 3.479997 9.546225 7.014410 15.749321 14.317111 1.104801 2.789670 10.899678 5.877104 14.195215 2.528076 8.562768 8.579117 13.475796 13.499440 3.762791 3.844199 9.588631 9.603075 7.029536 7.014136 16.016863 16.519824 15.911641 14.598646 13.363214 15.120907 1.785047 0.000000 11.303704 4.108286 10.339488 5.207875 13.724686 2.211325 7.636692 12.608978 2.769877 8.923657 6.423628 15.087209 13.693987 1.106089 3.527515 10.167079 5.122363 13.716477 2.522318 7.604227 7.850146 12.634823 12.806277 2.533916 3.213640 8.965381 9.176040 6.709936 6.425848 15.242406 15.917402 15.268181 13.854631 12.785051 14.569112 1.790364 1.787366 0.000000 10.099439 3.415123 9.472076 4.961441 12.452915 2.196063 6.725047 11.455216 2.830804 7.793036 5.422892 13.821727 12.689577 2.806851 1.107417 9.113228 4.489033 12.159815 3.097543 7.234212 6.665321 11.802792 11.468931 3.837436 2.628383 8.096094 7.589909 5.060365 5.795211 14.230695 14.583158 13.834393 13.131790 11.804766 13.474596 2.632096 3.128097 3.837032 0.000000 8.923902 2.599621 8.624715 4.676982 11.222998 2.196729 5.793240 10.352054 2.786122 6.641112 4.340604 12.660117 11.329160 3.519510 1.103596 8.073741 3.801054 10.905888 2.525594 6.390494 5.962563 10.737670 10.489529 3.819963 3.099582 6.786894 6.382941 3.867239 4.502006 13.099461 13.352409 12.770113 11.807251 10.387518 12.053950 3.839157 3.810791 4.379970 1.790952 0.000000 10.678409 3.934691 10.330247 5.977483 12.979076 2.195648 7.468356 12.113069 3.507562 8.373758 5.997663 14.428194 13.026315 2.817353 1.105318 9.812729 5.262699 12.668029 2.510527 7.960705 7.643911 12.465611 12.267080 4.371776 3.825723 8.455983 8.156271 5.627702 6.054069 14.851945 15.112060 14.555216 13.481030 12.057231 13.735006 3.204354 2.597613 3.824640 1.787973 1.791043 0.000000 C13H24O4 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 0 220.1366999999999 AuxInfo=1/0/N:12,13,14,15,7,10,11,8,9,5,6,16,17,3,4,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:12.3,13.3,14.1,15.1/rA:41OOO1O1CCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s5;s2s6;s7;s7;s5;s5;s6;s6;s1s3s10;s2s4s11;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7082584 0.0940042 0.0912409 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= 11325 NPrTT= 56374 LenC2= 8467 LenP2D= 26396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.80D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 200 200 200 200 200 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -809.173460582505 -809.326480693396 -0.153020110891 -809.397463574400 -0.070982881004 -808.751637141355 0.645826433045 -809.617825390118 -0.866188248763 -809.660720345109 -0.042894954991 -809.663852632131 -0.003132287022 -809.663971410414 -0.000118778283 -809.663983058400 -0.000011647986 -809.664219010945 -0.000235952545 -809.664219271064 -0.000000260119 -809.664219229829 0.000000041235 -809.664219313023 -0.000000083194 -809.664219333510 -0.000000020487 -809.664219333610 -0.000000000100 -809.664219333604 0.000000000005 -809.664219333642 -0.000000000038 -809.664219334 17 8.056529367145e+02 -4.203746006096e+03 1.431565566049e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187986. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.77D+02 4.60D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.52D+02 3.38D+00. 123 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 3.65D-01 6.87D-02. 123 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.90D-04 1.20D-03. 53 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 8.68D-09 7.67D-06. 3 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.04D-12 1.04D-07. 1 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 3.11D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 549 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.624 -0.025 142.242 2.950 0.086 118.957 248.945 -0.014 275.750 2.749 0.278 192.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2045.800S 2017-08-28T20:23:30.000+02:00 -18.80062 -18.80061 -18.75748 -18.75748 -10.02515 -10.02513 -9.94938 -9.94937 -9.91608 -9.91607 -9.91102 -9.91102 -9.90003 -9.88978 -9.88978 -9.88214 -9.88213 -1.00271 -1.00262 -0.92597 -0.92582 -0.74445 -0.73734 -0.72946 -0.68276 -0.64002 -0.61865 -0.61735 -0.61733 -0.56345 -0.51394 -0.51126 -0.50080 -0.49850 -0.45220 -0.44656 -0.43641 -0.42933 -0.42652 -0.40899 -0.40494 -0.39984 -0.38556 -0.38526 -0.37608 -0.37335 -0.35562 -0.34848 -0.34236 -0.34006 -0.33746 -0.33121 -0.32220 -0.31925 -0.31194 -0.30802 -0.29942 -0.29696 -0.29518 -0.29188 -0.29153 -0.28525 -0.28486 -0.25302 -0.25196 -0.22598 -0.22231 -0.04455 -0.03989 0.04990 0.05519 0.07479 0.08078 0.08554 0.11255 0.11367 0.11420 0.11569 0.11735 0.12265 0.12638 0.13208 0.13745 0.14327 0.14588 0.15094 0.15603 0.15620 0.16398 0.16837 0.17326 0.17653 0.17745 0.18135 0.18770 0.19324 0.19416 0.19669 0.20107 0.20429 0.21636 0.21719 0.22138 0.22913 0.23056 0.23755 0.25154 0.25497 0.25861 0.26889 0.27051 0.27652 0.27740 0.28077 0.28244 0.29636 0.30422 0.30473 0.30885 0.31553 0.31979 0.33663 0.34370 0.35084 0.35902 0.36704 0.37136 0.37492 0.37563 0.39437 0.40013 0.40273 0.41058 0.42610 0.43731 0.44503 0.45842 0.47300 0.47894 0.48696 0.49386 0.50379 0.51497 0.51714 0.52982 0.55014 0.58747 0.61961 0.62652 0.67223 0.70382 0.71381 0.77701 0.78263 0.78295 0.83273 0.84366 0.84742 0.84779 0.85911 0.87177 0.89513 0.90743 0.93151 0.94773 0.94779 0.95007 0.96777 0.97617 1.00509 1.01425 1.02708 1.04236 1.04466 1.04580 1.05169 1.05367 1.05974 1.06750 1.10474 1.11660 1.12037 1.12835 1.13415 1.13931 1.14748 1.15394 1.20670 1.21175 1.23322 1.23429 1.26979 1.30908 1.33015 1.34055 1.38704 1.46377 1.64046 1.66089 1.73896 1.76837 22.38098 22.44484 22.47789 22.48085 22.55742 22.59130 22.59149 22.62786 22.62870 22.65079 22.65925 22.66453 22.66787 41.50796 41.51257 41.54318 41.55411 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.274828 -0.274830 -0.233056 -0.233049 -0.078829 -0.078868 -0.366240 -0.252519 -0.252506 -0.508661 -0.508657 -0.697985 -0.690569 -0.697934 -0.690566 0.245399 0.245402 0.214027 0.213991 0.237564 0.236382 0.218351 0.226221 0.226191 0.218400 0.238998 0.240303 0.239201 0.240093 0.209098 0.222150 0.215887 0.200675 0.238871 0.212611 0.209117 0.222154 0.215848 0.200681 0.238888 0.212595 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 O O O O C C C C C C C C C C C C C -0.274828 -0.274830 -0.233056 -0.233049 0.135199 0.135123 0.107707 0.192053 0.192084 -0.029360 -0.029364 -0.050850 -0.038411 -0.050815 -0.038403 0.245399 0.245402 0.00000 7.87079646e-05 -1.41681689e+00 -4.91660592e-03 2.08623533e+02 -2.45991921e-02 1.42242287e+02 2.94988779e+00 8.61143853e-02 1.18956839e+02 -14.2409 -9.2100 -0.0007 0.0005 0.0009 4.0084 5.9377 16.4074 28.9659 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.2358 15.9698 28.9640 35.6657 36.3657 44.7205 48.0552 74.7650 79.7365 100.0859 127.1523 168.8179 181.1363 184.7543 207.6416 212.7076 213.2347 240.2837 244.5518 254.8063 265.8394 328.5919 329.4550 385.8369 397.2919 411.9162 412.8287 482.1348 523.9690 540.0539 553.7856 655.7602 687.0969 733.6736 817.1476 826.7107 846.7154 867.4510 870.9804 890.5690 897.9141 919.8829 922.6725 930.1613 940.1029 965.0712 965.3282 970.2606 973.2004 1060.1092 1063.3060 1077.1219 1117.4152 1136.2312 1136.4248 1141.3868 1141.7063 1151.3349 1151.4516 1190.6739 1190.8175 1228.3476 1228.5549 1251.3009 1255.2994 1282.7714 1293.0198 1293.8212 1330.9213 1338.1491 1341.3146 1358.1924 1362.6071 1375.5630 1377.3233 1378.2403 1398.0047 1398.0746 1438.7302 1444.7998 1462.7802 1462.8096 1469.8663 1469.8943 1473.9794 1474.2160 1474.6037 1483.3122 1483.3319 1490.6133 1490.7689 1641.1413 1644.5419 2972.5573 2972.5784 2976.0382 2976.0732 2984.8432 2986.1128 2987.7937 2987.8414 2995.2501 2995.3121 3027.0038 3029.7057 3034.2528 3058.8964 3059.0064 3064.3530 3064.3614 3073.1804 3073.2207 3078.3849 3078.4363 3089.2163 3091.5450 3091.6274 4.7761 3.1005 4.9622 3.9853 4.9204 3.0172 1.7830 3.2898 4.0843 2.3772 4.4801 3.5327 2.5451 2.4527 2.9598 1.1687 1.1711 1.1249 1.1553 4.1425 3.4894 3.1213 3.1685 2.8170 2.5597 1.9949 1.9858 4.0921 3.9605 2.6397 2.6161 6.2239 6.0372 1.2636 3.0642 2.7052 1.5852 4.8535 3.6215 1.5283 1.5293 1.4050 1.2396 1.9665 2.4231 1.5996 1.6032 2.1556 2.3277 6.5978 1.9943 2.0319 4.2380 2.0345 2.0456 1.7597 1.8045 1.7362 1.7348 1.7289 1.7289 1.2707 1.2698 1.2557 1.4215 1.0654 1.3176 1.3394 1.5451 1.4346 1.5556 1.5316 1.6123 1.4909 1.2198 1.4004 1.2209 1.2214 1.0941 1.0771 1.0683 1.0682 1.0447 1.0447 1.0742 1.0647 1.0768 1.0479 1.0480 1.0591 1.0591 9.6805 10.1084 1.0358 1.0358 1.0374 1.0374 1.0608 1.0607 1.0774 1.0770 1.0627 1.0624 1.0610 1.0975 1.0994 1.1062 1.1062 1.0994 1.0994 1.1006 1.1006 1.0990 1.0990 1.1032 1.0992 1.0992 0.0006 0.0005 0.0025 0.0030 0.0038 0.0036 0.0024 0.0108 0.0153 0.0140 0.0427 0.0593 0.0492 0.0493 0.0752 0.0312 0.0314 0.0383 0.0407 0.1585 0.1453 0.1986 0.2026 0.2471 0.2380 0.1994 0.1994 0.5604 0.6406 0.4536 0.4727 1.5769 1.6793 0.4008 1.2055 1.0893 0.6696 2.1518 1.6186 0.7141 0.7265 0.7005 0.6218 1.0025 1.2617 0.8778 0.8802 1.1956 1.2989 4.3687 1.3285 1.3889 3.1177 1.5475 1.5565 1.3507 1.3859 1.3560 1.3552 1.4442 1.4445 1.1296 1.1292 1.1584 1.3197 1.0329 1.2979 1.3211 1.6125 1.5135 1.6489 1.6646 1.7638 1.6621 1.3633 1.5673 1.4059 1.4066 1.3343 1.3247 1.3468 1.3467 1.3298 1.3298 1.3750 1.3634 1.3796 1.3585 1.3585 1.3865 1.3868 15.3618 16.1073 5.3924 5.3925 5.4136 5.4137 5.5683 5.5725 5.6667 5.6646 5.6175 5.6158 5.7281 5.9353 5.9636 6.0984 6.0988 6.0828 6.0828 6.1243 6.1247 6.1364 6.1365 6.2029 6.1901 6.1904 0.0020 0.0722 0.2336 0.1243 1.4252 0.1114 1.2875 1.1429 0.1494 0.0034 0.1944 0.0618 12.0044 0.0215 1.6662 1.2008 1.2018 0.2958 1.1990 18.2596 1.6508 18.8875 1.1612 0.2148 0.1525 0.0192 8.7521 0.0206 12.1677 0.0301 2.0392 0.0392 4.5085 15.6869 1.2454 1.9432 0.0539 0.3671 25.0044 0.5529 0.3379 0.8678 2.0438 70.8501 0.0279 0.1330 5.4810 146.7688 6.1356 10.1129 2.7702 7.7468 788.8234 0.7100 0.3736 18.2764 18.6020 1.6201 0.4283 5.9539 4.9362 3.1431 1.9719 38.4857 178.4758 0.0359 0.4702 1.1782 4.3370 0.8971 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