Gaussian 09 GINC-KIMIK2161 CBGUSER 000112805 EM64L-G09RevD.01 9-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 248.19139999999987 0 1 AuxInfo=1/0/N:13,20,11,9,12,18,19,16,14,15,10,7,5,3,4,6,8,17,2,1/CRV:6.2,7.2,10.2,11.2,18.3,19.1/rA:48OO1CCCCCCCC2CCCCC2CC3C2C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;;s7;s9;s9;s11;;s10s14;s14;s1s2;s12;s16s18;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25825.inp" -scrdir="/scratch/" chk=000112805.chk nprocshared=12 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 000112805 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 14 16 16 16 17 18 20 20 20 8 17 17 4 5 21 22 6 23 24 7 25 26 8 27 28 10 29 30 31 32 11 12 33 34 15 13 35 36 18 37 38 39 40 41 15 16 42 43 19 44 45 20 19 46 47 48 1.42 1.3683 1.2235 1.5302 1.5331 1.0944 1.0969 1.5315 1.0968 1.0965 1.5308 1.0969 1.0975 1.5235 1.0911 1.0975 1.4691 1.0961 1.0961 1.0957 1.0968 1.5313 1.5293 1.0983 1.0963 1.201 1.521 1.0929 1.0962 1.4692 1.0965 1.0955 1.0939 1.0941 1.0948 1.4707 1.5296 1.0962 1.0968 1.4718 1.097 1.0961 1.4987 1.201 1.0915 1.0935 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 10 10 29 1 1 1 6 6 31 11 11 11 12 12 33 9 9 9 13 13 35 9 9 9 18 18 37 11 11 11 39 39 40 15 15 15 16 16 42 14 14 14 19 19 44 1 1 2 17 17 17 46 46 47 1 3 3 3 3 3 3 4 4 4 4 4 4 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 20 20 20 20 20 20 17 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 10 29 30 29 30 30 6 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 16 42 43 42 43 43 19 44 45 44 45 45 2 20 20 46 47 48 47 48 48 115.8623 111.3296 108.9511 109.525 110.5302 109.3196 107.0866 111.1536 109.5876 109.7417 109.4556 109.6264 107.1902 112.7965 109.3041 109.3534 108.6054 109.6741 106.9336 112.2541 110.3759 109.8597 109.9154 108.791 105.4059 111.6861 109.0168 109.8057 109.4066 109.8543 106.9499 109.9687 109.7241 109.1062 110.0415 109.4751 108.4978 112.8225 108.9878 109.8413 109.0953 110.0977 105.7413 111.3601 110.1416 109.5971 109.4379 109.2475 106.9504 112.2876 109.3677 109.7988 109.3432 109.2669 106.6134 111.1739 110.1934 110.8209 108.5037 108.0738 107.9731 111.8534 109.3919 109.4317 109.0632 109.9896 106.986 112.129 109.9633 109.0203 109.3417 109.3149 106.9312 125.9971 109.9505 124.0524 109.7239 109.0595 110.7819 110.0349 109.5956 107.6163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 A85 A86 A87 A88 A89 A90 7 10 12 16 7 10 12 16 10 15 18 19 10 15 18 19 15 14 19 18 15 14 19 18 1 1 3 3 1 1 3 3 -1 -1 -1 -1 -2 -2 -2 -2 177.5967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5153 179.1095 178.756 179.2674 179.0537 180.1697 180.1331 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 17 17 17 8 8 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 12 12 12 33 33 33 34 34 34 11 11 11 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 15 15 15 42 42 42 43 43 43 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 8 8 8 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 6 31 32 2 20 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 10 29 30 10 29 30 10 29 30 1 31 32 1 31 32 1 31 32 16 42 43 16 42 43 16 42 43 13 35 36 13 35 36 13 35 36 18 37 38 18 37 38 18 37 38 39 40 41 39 40 41 39 40 41 14 44 45 14 44 45 14 44 45 19 44 45 19 44 45 19 44 45 46 47 48 46 47 48 -179.9969 -58.8241 59.9192 -0.012 179.9705 -178.9093 -57.7936 59.6573 58.9401 -179.9442 -62.4933 -57.8917 63.224 -179.3251 178.9546 58.0295 -58.7225 -59.8127 179.2622 62.5102 57.8168 -63.1083 -179.8603 178.6529 -58.3501 57.4647 57.4598 -179.5432 -63.7284 -59.8463 63.1507 178.9655 62.7098 -176.2742 -59.4101 -175.9677 -54.9517 61.9124 -59.4329 61.5831 178.4472 179.5207 58.5384 -60.6193 56.2647 -64.7175 176.1248 -58.6794 -179.6616 61.1807 -52.839 -174.1737 67.7545 -173.1295 65.5358 -52.536 68.1676 -53.1672 -171.239 -176.9099 -55.3057 62.0948 61.7476 -176.6482 -59.2476 -53.6673 67.9369 -174.6626 177.192 -61.2392 55.418 -61.5266 60.0423 176.6994 54.0919 175.6608 -67.682 58.6909 179.0288 -61.5243 -63.3215 57.0164 176.4633 179.8906 -59.7715 59.6753 -162.1372 -40.6355 76.4157 75.6091 -162.8892 -45.8381 -40.5707 80.931 -162.0178 62.1082 -59.7696 -176.7028 -176.7553 61.367 -55.5663 -59.7156 178.4066 61.4734 -99.7313 139.6767 21.4091 80.2516 -40.3404 -158.6081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 288 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 48 48 48 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= 15576 NPrTT= 77532 LenC2= 13470 LenP2D= 41430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.84D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00065 0.00156 0.00180 0.00221 0.00305 0.00342 0.00366 0.00375 0.00414 0.00503 0.00507 0.00768 0.02326 0.02744 0.03033 0.03116 0.03252 0.03457 0.03500 0.03543 0.03564 0.03614 0.03725 0.03795 0.04029 0.04119 0.04232 0.04530 0.04773 0.04800 0.04832 0.04836 0.04839 0.04891 0.04904 0.05054 0.05262 0.05331 0.05426 0.05564 0.05618 0.06017 0.06827 0.06934 0.07325 0.07538 0.07842 0.08217 0.08268 0.08337 0.08343 0.08356 0.08435 0.08530 0.09608 0.10093 0.11039 0.11745 0.12068 0.12084 0.12186 0.12197 0.12314 0.12402 0.12470 0.13054 0.13199 0.13724 0.14146 0.15829 0.16024 0.16059 0.16157 0.16440 0.17110 0.18290 0.20091 0.20918 0.21706 0.21931 0.22015 0.22173 0.22302 0.22462 0.23021 0.23570 0.25235 0.26501 0.27156 0.29073 0.29189 0.29296 0.29416 0.29530 0.29766 0.29818 0.30375 0.30656 0.32188 0.33109 0.33805 0.33898 0.33975 0.34019 0.34031 0.34043 0.34055 0.34073 0.34076 0.34086 0.34096 0.34109 0.34115 0.34136 0.34150 0.34184 0.34217 0.34228 0.34321 0.34349 0.34370 0.34388 0.34499 0.34579 0.34710 0.34985 0.35249 0.35407 0.35691 0.35812 0.36326 0.37241 0.50240 0.86524 1.04189 1.04289 1.76447 RFO step: Lambda=-2.95640509D-08. 1 2 3 0.00251150 0.00000537 0.00000000 0.00000135 0.00000003 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.82721 2.64561 2.36657 2.91943 2.91704 2.09426 2.09800 2.92302 2.09804 2.09779 2.94178 2.09594 2.09335 2.88764 2.09222 2.09184 2.78984 2.09445 2.09624 2.09019 2.08976 2.91928 2.93935 2.09316 2.09326 2.33436 2.91774 2.09557 2.09662 2.78717 2.09624 2.09735 2.09063 2.09052 2.09065 2.78480 2.95743 2.09464 2.09196 2.78581 2.09208 2.09485 2.86079 2.33470 2.07952 2.08054 2.08937 2.02433 1.96890 1.91153 1.90979 1.90264 1.90916 1.85854 1.96283 1.91299 1.90324 1.91369 1.91182 1.85618 1.97565 1.91678 1.91069 1.89110 1.89939 1.86698 1.95151 1.91257 1.91918 1.90678 1.90780 1.86389 1.97426 1.90780 1.90421 1.90916 1.90809 1.85662 1.87083 1.89143 1.89338 1.95930 1.96192 1.88491 1.95938 1.91841 1.91636 1.90141 1.90476 1.86080 1.96355 1.90731 1.90643 1.90823 1.91293 1.86265 1.98174 1.90187 1.90216 1.91242 1.91045 1.85059 1.93455 1.94548 1.93856 1.88445 1.87997 1.87818 1.98257 1.91255 1.91588 1.88632 1.89831 1.86431 1.98954 1.89612 1.88570 1.91415 1.90999 1.86405 2.14527 1.93408 2.20362 1.94020 1.91285 1.90636 1.93137 1.88827 1.88360 3.11137 3.13635 3.14467 3.15569 3.12839 3.15557 3.12667 3.14112 3.08837 -1.07653 0.96583 0.01957 -3.10085 3.13189 -1.01779 1.00766 1.00944 -3.14024 -1.11479 -1.02174 1.11177 3.13722 -3.10088 1.06631 -0.97862 -0.97340 -3.08941 1.14885 1.05241 -1.06360 -3.10852 -3.11356 -0.99672 1.04695 1.03652 -3.12983 -1.08616 -0.99421 1.12262 -3.11689 1.07912 -3.07231 -1.04868 -3.07364 -0.94189 1.08174 -1.04947 1.08228 3.10591 3.10854 1.03356 -1.09574 0.98836 -1.08662 3.06727 -1.04542 -3.12040 1.03349 -1.23100 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0.00018 0.00033 0.00032 0.00015 0.00030 0.00029 0.00020 0.00035 0.00034 0.00006 0.00011 0.00006 -0.00001 0.00005 -0.00001 -0.00001 0.00005 0.00000 -0.00128 -0.00130 -0.00139 -0.00143 -0.00145 -0.00154 -0.00143 -0.00145 -0.00153 0.00049 0.00063 0.00050 0.00051 0.00066 0.00053 0.00051 0.00065 0.00052 0.00021 0.00027 0.00012 0.00014 0.00020 0.00006 0.00019 0.00025 0.00011 0.00004 -0.00005 -0.00007 -0.00008 -0.00016 -0.00018 -0.00001 -0.00010 -0.00011 0.00151 0.00153 0.00170 0.00143 0.00146 0.00162 0.00175 0.00177 0.00194 0.00030 0.00033 0.00026 0.00034 0.00036 0.00030 0.00036 0.00038 0.00032 -0.00002 0.00011 0.00018 -0.00007 0.00006 0.00014 -0.00006 0.00008 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00005 0.00002 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00004 -0.00002 0.00000 0.00001 0.00001 -0.00005 0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00006 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00005 0.00008 -0.00003 0.00004 0.00006 0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00005 -0.00002 0.00005 0.00003 0.00000 -0.00001 -0.00010 0.00002 0.00003 0.00002 0.00003 0.00002 0.00011 0.00001 -0.00007 -0.00004 -0.00004 0.00002 0.00000 0.00007 -0.00006 0.00008 -0.00008 -0.00002 -0.00006 -0.00004 0.00003 -0.00003 0.00008 0.00002 -0.00023 0.00003 0.00009 0.00009 0.00006 -0.00002 0.00016 -0.00004 -0.00011 0.00007 -0.00005 -0.00004 0.00028 -0.00004 -0.00008 -0.00008 -0.00003 -0.00008 0.00006 -0.00003 0.00005 -0.00011 0.00005 -0.00001 -0.00011 0.00003 0.00003 0.00009 -0.00004 0.00000 -0.00017 -0.00001 0.00007 0.00008 0.00002 0.00003 -0.00004 0.00015 -0.00011 0.00002 0.00011 -0.00008 -0.00013 0.00035 -0.00027 0.00004 -0.00007 0.00013 0.00004 -0.00005 0.00022 0.00029 -0.00029 -0.00130 -0.00140 -0.00138 0.00029 0.00033 0.00078 0.00077 0.00078 0.00076 0.00075 0.00075 0.00079 0.00078 0.00078 0.00035 0.00038 0.00033 0.00040 0.00043 0.00038 0.00033 0.00036 0.00031 -0.00008 -0.00005 -0.00005 -0.00004 -0.00001 -0.00001 -0.00005 -0.00002 -0.00002 0.00016 0.00031 0.00030 0.00013 0.00028 0.00027 0.00017 0.00032 0.00031 -0.00027 -0.00017 -0.00023 -0.00033 -0.00023 -0.00029 -0.00031 -0.00021 -0.00027 -0.00233 -0.00234 -0.00243 -0.00251 -0.00252 -0.00261 -0.00247 -0.00249 -0.00258 0.00049 0.00066 0.00052 0.00050 0.00067 0.00054 0.00047 0.00064 0.00050 0.00021 0.00028 0.00012 0.00016 0.00023 0.00007 0.00022 0.00029 0.00013 -0.00009 -0.00022 -0.00023 -0.00020 -0.00033 -0.00034 -0.00016 -0.00029 -0.00030 0.00246 0.00247 0.00267 0.00236 0.00238 0.00257 0.00270 0.00272 0.00291 0.00034 0.00037 0.00031 0.00037 0.00040 0.00034 0.00040 0.00043 0.00036 0.00288 0.00295 0.00327 0.00292 0.00299 0.00331 2.82716 2.64569 2.36657 2.91944 2.91706 2.09427 2.09800 2.92300 2.09805 2.09780 2.94176 2.09594 2.09336 2.88769 2.09224 2.09184 2.78983 2.09447 2.09625 2.09021 2.08975 2.91932 2.93933 2.09316 2.09327 2.33437 2.91769 2.09558 2.09665 2.78715 2.09625 2.09738 2.09063 2.09053 2.09066 2.78480 2.95748 2.09466 2.09195 2.78582 2.09207 2.09485 2.86081 2.33472 2.07947 2.08062 2.08933 2.02437 1.96896 1.91155 1.90978 1.90261 1.90914 1.85851 1.96278 1.91297 1.90329 1.91372 1.91182 1.85617 1.97555 1.91680 1.91072 1.89111 1.89941 1.86700 1.95162 1.91259 1.91911 1.90674 1.90775 1.86391 1.97426 1.90787 1.90415 1.90924 1.90801 1.85660 1.87077 1.89139 1.89341 1.95926 1.96201 1.88493 1.95915 1.91844 1.91645 1.90150 1.90482 1.86078 1.96370 1.90728 1.90631 1.90831 1.91289 1.86260 1.98202 1.90183 1.90208 1.91234 1.91042 1.85050 1.93460 1.94544 1.93860 1.88434 1.88003 1.87817 1.98246 1.91257 1.91591 1.88642 1.89828 1.86431 1.98936 1.89610 1.88577 1.91423 1.91002 1.86408 2.14523 1.93423 2.20350 1.94021 1.91296 1.90629 1.93124 1.88862 1.88333 3.11142 3.13627 3.14480 3.15573 3.12834 3.15579 3.12696 3.14083 3.08707 -1.07793 0.96445 0.01986 -3.10052 3.13268 -1.01702 1.00844 1.01020 -3.13949 -1.11403 -1.02095 1.11255 3.13800 -3.10053 1.06668 -0.97829 -0.97301 -3.08898 1.14924 1.05273 -1.06324 -3.10821 -3.11364 -0.99677 1.04690 1.03648 -3.12984 -1.08617 -0.99426 1.12260 -3.11691 1.07928 -3.07200 -1.04839 -3.07351 -0.94160 1.08201 -1.04930 1.08260 3.10622 3.10827 1.03339 -1.09597 0.98803 -1.08685 3.06698 -1.04573 -3.12061 1.03322 -1.23333 2.93834 0.88794 2.92079 0.80928 -1.24112 0.88180 -1.22971 3.00307 3.11445 -1.04556 0.98612 0.99514 3.11832 -1.13319 -1.04661 1.07657 3.10825 -3.13987 -1.00307 1.00881 -1.01089 1.12591 3.13779 1.01455 -3.13184 -1.11996 1.06978 -3.11398 -1.01966 -1.05282 1.04661 3.14093 -3.08881 -0.98938 1.10493 -2.53525 -0.39879 1.63468 1.62390 -2.52282 -0.48935 -0.40421 1.73225 -2.51746 1.14254 -0.99748 -3.01364 -3.01445 1.12872 -0.88744 -0.99654 -3.13656 1.13047 -0.46151 -2.60201 1.62126 2.70217 0.56167 -1.49825 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.009472 0.002510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.795866e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 14 16 16 16 17 18 20 20 20 8 17 17 4 5 21 22 6 23 24 7 25 26 8 27 28 10 29 30 31 32 11 12 33 34 15 13 35 36 18 37 38 39 40 41 15 16 42 43 19 44 45 20 19 46 47 48 1.4961 1.4 1.2523 1.5449 1.5436 1.1082 1.1102 1.5468 1.1102 1.1101 1.5567 1.1091 1.1078 1.5281 1.1072 1.107 1.4763 1.1083 1.1093 1.1061 1.1059 1.5448 1.5554 1.1077 1.1077 1.2353 1.544 1.1089 1.1095 1.4749 1.1093 1.1099 1.1063 1.1063 1.1063 1.4737 1.565 1.1084 1.107 1.4742 1.1071 1.1085 1.5139 1.2355 1.1004 1.101 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 10 10 29 1 1 1 6 6 31 11 11 11 12 12 33 9 9 9 13 13 35 9 9 9 18 18 37 11 11 11 39 39 40 15 15 15 16 16 42 14 14 14 19 19 44 1 1 2 17 17 17 46 46 47 1 3 3 3 3 3 3 4 4 4 4 4 4 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 20 20 20 20 20 20 17 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 10 29 30 29 30 30 6 31 32 31 32 32 12 33 34 33 34 34 13 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 16 42 43 42 43 43 19 44 45 44 45 45 2 20 20 46 47 48 47 48 48 115.9856 112.8095 109.5226 109.423 109.0133 109.3871 106.4867 112.4617 109.6065 109.0478 109.6466 109.5391 106.3513 113.1966 109.8234 109.4745 108.3518 108.8268 106.9703 111.8131 109.5824 109.9609 109.2504 109.3088 106.7929 113.1169 109.3086 109.1035 109.3866 109.3256 106.3765 107.1908 108.3708 108.4826 112.2594 112.4099 107.9976 112.2643 109.9169 109.7996 108.9428 109.1348 106.6159 112.5029 109.2811 109.2302 109.3338 109.6029 106.7217 113.5452 108.9692 108.9857 109.5734 109.4609 106.0307 110.8414 111.4676 111.0711 107.9712 107.7146 107.612 113.5927 109.5808 109.7718 108.0784 108.7653 106.8172 113.992 108.6394 108.0427 109.6729 109.4345 106.8022 122.9149 110.8147 126.258 111.1652 109.5984 109.2265 110.6592 108.1901 107.9224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 A84 A85 A86 A87 A88 A89 7 10 12 16 7 10 12 10 15 18 19 10 15 18 15 14 19 18 15 14 19 1 1 3 3 1 1 3 -1 -1 -1 -1 -2 -2 -2 178.2685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6993 180.1763 180.8076 179.2434 180.8007 179.1449 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 17 17 17 8 8 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 12 12 12 33 33 33 34 34 34 11 11 11 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 15 15 15 42 42 42 43 43 43 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 8 8 8 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 6 31 32 2 20 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 10 29 30 10 29 30 10 29 30 1 31 32 1 31 32 1 31 32 16 42 43 16 42 43 16 42 43 13 35 36 13 35 36 13 35 36 18 37 38 18 37 38 18 37 38 39 40 41 39 40 41 39 40 41 14 44 45 14 44 45 14 44 45 19 44 45 19 44 45 19 44 45 46 47 48 46 47 176.9506 -61.6804 55.3382 1.1212 -177.6658 179.4443 -58.3148 57.7349 57.8369 -179.9223 -63.8725 -58.5413 63.6995 179.7493 -177.6671 61.0948 -56.0707 -55.7719 -177.0101 65.8244 60.2984 -60.9398 -178.1053 -178.3937 -57.108 59.986 59.3882 -179.3262 -62.2322 -56.9641 64.3215 -178.5845 61.8291 -176.0304 -60.0852 -176.1066 -53.9661 61.9791 -60.1304 62.0101 177.9553 178.1064 59.2186 -62.7811 56.6289 -62.2589 175.7414 -59.8982 -178.786 59.2143 -70.5314 168.4888 51.0145 167.4929 46.513 -70.9613 50.6652 -70.3147 172.211 178.4167 -59.9438 56.4707 56.9885 178.628 -64.9575 -59.9929 61.6467 178.0612 -179.9133 -57.4878 57.7938 -57.9289 64.4966 179.7782 58.1169 -179.4576 -64.1759 61.2992 -178.4052 -58.4092 -60.3104 59.9853 179.9813 -176.9665 -56.6708 63.3252 -145.4002 -22.9908 93.5077 92.9072 -144.6834 -28.1849 -23.3143 99.0951 -144.4064 65.4431 -57.1728 -172.6861 -172.7363 64.6478 -50.8655 -57.1204 -179.7363 64.7504 -26.6071 -149.2533 92.7044 154.6558 32.0096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:13,20,11,9,12,18,19,16,14,15,10,7,5,3,4,6,8,17,2,1/CRV:6.2,7.2,10.2,11.2,18.3,19.1/rA:48OO1CCCCCCCC2CCCCC2CC3C2C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;;s7;s9;s9;s11;;s10s14;s14;s1s2;s12;s16s18;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310263 0.000000 4.936841 6.591845 0.000000 3.777994 5.161970 1.530162 0.000000 6.265358 7.661380 1.533099 2.529494 0.000000 2.411414 4.224308 2.525485 1.531460 3.889732 0.000000 7.488191 9.064349 2.551954 3.904232 1.530823 5.077077 0.000000 1.420011 2.722127 3.889272 2.536423 5.065460 1.523453 6.400485 0.000000 4.212864 5.773354 4.927146 4.578844 6.087053 3.845374 6.875826 4.240030 0.000000 7.757856 9.477815 3.034559 4.439787 2.482704 5.401909 1.469122 6.795541 6.330332 0.000000 3.639669 4.692436 5.639374 4.879628 6.787861 4.018668 7.808612 3.832250 1.531273 7.459690 0.000000 4.967687 6.418606 4.272056 4.117191 5.141249 3.921022 5.878259 4.545793 1.529271 5.252274 2.549525 0.000000 3.507057 4.504394 6.591634 5.793819 7.889664 4.622719 8.895092 4.233689 2.520846 8.585140 1.520952 3.892880 0.000000 8.721966 10.561598 4.924724 6.120954 4.860984 6.680273 4.137848 8.025131 5.986517 2.670985 7.370309 4.915242 8.476825 0.000000 8.123820 9.918217 3.789342 5.115356 3.513383 5.886939 2.669506 7.279400 6.063070 1.201016 7.329891 4.957599 8.462046 1.470670 0.000000 7.958030 9.908300 4.925493 5.966941 5.319699 6.173863 4.876313 7.480852 4.934244 3.521590 6.416144 4.141509 7.369781 1.529607 2.485412 0.000000 1.368304 1.223549 6.182178 4.895380 7.422306 3.678226 8.722137 2.363008 5.081174 9.034746 4.145789 5.916039 3.754335 9.982867 9.406455 9.208826 0.000000 5.883678 7.593501 4.082695 4.456059 4.838803 4.438243 5.201025 5.426355 2.490310 4.295069 3.854593 1.469247 5.009117 3.540368 3.773461 2.672621 6.992444 0.000000 6.771473 8.614525 4.293002 5.028423 4.896017 5.129866 4.892942 6.301204 3.547637 3.748623 4.991342 2.670172 6.037783 2.490353 2.984175 1.471772 7.960162 1.201007 0.000000 2.348968 2.407621 7.264986 6.123405 8.613803 4.745255 9.814589 3.669171 5.536379 10.023979 4.604908 6.650426 3.710441 10.754769 10.300599 9.814823 1.498669 7.674935 8.604907 0.000000 5.050193 6.857680 1.094391 2.150994 2.173684 2.744237 2.808510 4.170016 4.173382 2.717910 5.110855 3.452156 6.111870 4.073980 3.149020 3.903080 6.339291 3.053765 3.209518 7.307184 0.000000 5.043956 6.842677 1.096924 2.160229 2.160178 2.745687 2.775384 4.160932 5.470399 3.382184 6.216114 5.035633 6.976695 5.338119 4.180042 5.266711 6.328767 4.745085 4.819909 7.299796 1.762489 0.000000 4.070284 5.142277 2.160955 1.096825 2.750225 2.160407 4.176769 2.758312 5.593903 5.012009 5.737698 5.173571 6.563369 6.980076 5.848344 6.943690 5.038870 5.542306 6.079588 6.345510 3.058703 2.510371 0.000000 4.080383 5.169336 2.162679 1.096500 2.767325 2.162349 4.200133 2.779537 4.329327 4.587867 4.515440 3.647322 5.632744 6.062153 5.157774 5.967839 5.055931 4.180657 4.894981 6.354925 2.497817 3.067208 1.765282 0.000000 6.431902 7.634513 2.159963 2.748537 1.096902 4.165804 2.148973 5.167314 6.875441 3.413175 7.419389 6.016138 8.459627 5.913214 4.523299 6.398519 7.503478 5.852474 5.970649 8.758193 3.072475 2.505035 2.512758 3.088363 0.000000 6.457725 7.670252 2.161073 2.755075 1.097546 4.181992 2.163177 5.194804 5.910687 2.732393 6.539418 4.780846 7.781382 4.788625 3.573272 5.326191 7.534493 4.593845 4.765577 8.786692 2.518764 3.064972 3.073091 2.538399 1.763266 0.000000 2.641520 4.637284 2.760424 2.167838 4.192700 1.091117 5.215536 2.154967 2.834578 5.236566 3.256068 3.030580 3.920518 6.087539 5.503335 5.399495 3.942536 3.531385 4.275461 4.810876 2.526853 3.071956 3.068332 2.521014 4.711164 4.391631 0.000000 2.645334 4.625974 2.748068 2.166076 4.170636 1.097509 5.183110 2.145366 4.520680 5.592685 4.799894 4.738579 5.164684 6.977461 6.132938 6.436843 3.939914 5.046806 5.568042 4.816561 3.064330 2.511003 2.518185 3.070625 4.351170 4.707667 1.741066 0.000000 8.380177 9.809858 3.486374 4.679055 2.153688 5.980600 1.096107 7.212211 7.791702 2.104729 8.675398 6.691146 9.827149 4.646854 3.216730 5.619722 9.563861 6.036488 5.712045 10.723136 3.815884 3.754757 4.803489 4.854418 2.434279 2.493776 6.184226 6.131524 0.000000 7.575557 9.260484 2.794412 4.203592 2.163769 5.206656 1.096090 6.582889 7.297128 2.110340 8.254690 6.474771 9.205099 4.640175 3.217093 5.243641 8.841474 5.757863 5.384335 9.857268 3.151747 2.568086 4.374430 4.740444 2.491387 3.069697 5.406933 5.078603 1.761642 0.000000 2.065733 2.684925 4.197946 2.773219 5.207619 2.160007 6.608308 1.095718 3.986898 6.920887 3.361431 4.148736 4.007840 8.012396 7.339479 7.513128 2.638415 5.230862 6.225482 4.013266 4.383307 4.712937 3.086128 2.565474 5.369558 5.103215 2.523043 3.058076 7.349497 6.959746 0.000000 2.058859 2.691890 4.185372 2.781467 5.195206 2.153592 6.580171 1.096774 5.327056 7.191900 4.890137 5.537485 5.237802 8.706576 7.820871 8.284307 2.637362 6.359687 7.175239 4.008324 4.709363 4.348176 2.551109 3.137502 5.062436 5.395378 3.057684 2.478386 7.307499 6.695258 1.779345 0.000000 5.101465 6.643549 5.820557 5.616789 6.954049 4.868611 7.596000 5.280144 1.098293 6.884654 2.155328 2.154957 2.767410 6.122542 6.445061 4.913059 5.896725 2.749888 3.634994 6.142210 4.965740 6.314734 6.651291 5.381075 7.806214 6.774908 3.819756 5.448340 8.516387 8.004281 5.047091 6.373603 0.000000 3.713722 5.606590 4.449654 4.192989 5.772287 3.256124 6.514108 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0.000000 7.589329 9.187560 2.588282 3.967539 1.556722 5.157852 0.000000 1.496095 2.751815 3.926372 2.546398 5.118756 1.528075 6.476123 0.000000 4.554367 6.581344 5.352220 5.325325 6.685380 4.334570 7.174045 4.988398 0.000000 7.818443 9.560675 3.093409 4.502771 2.531307 5.474744 1.476321 6.846804 6.538395 0.000000 3.899341 5.647996 6.149132 5.740421 7.542123 4.513637 8.262169 4.686044 1.544815 7.775814 0.000000 4.999714 6.845216 4.852294 4.903382 5.962855 4.301260 6.435500 5.026358 1.555437 5.664886 2.574224 0.000000 4.225459 5.941075 7.061393 6.650383 8.543968 5.252748 9.234609 5.340039 2.568300 8.830118 1.544001 3.954482 0.000000 8.807959 10.673610 5.070134 6.262367 4.980172 6.823934 4.184658 8.130631 6.087032 2.708875 7.494739 5.040327 8.628632 0.000000 8.177026 9.994607 3.889253 5.206485 3.601724 5.979617 2.711248 7.338869 6.196257 1.235289 7.533304 5.220682 8.639414 1.473653 0.000000 8.321690 10.342958 5.281647 6.384488 5.626291 6.590112 5.004586 7.898454 5.001004 3.624331 6.491836 4.184340 7.499777 1.565002 2.543024 0.000000 1.399999 1.252335 6.288016 4.991402 7.559873 3.734058 8.868717 2.456362 5.586607 9.137131 4.625874 6.060919 4.773322 10.104067 9.497617 9.620921 0.000000 6.046226 7.997630 4.581262 5.082304 5.481721 4.819002 5.615127 5.853852 2.535273 4.617208 3.897516 1.474907 5.102793 3.642642 3.982188 2.709591 7.236472 0.000000 7.040796 9.037000 4.714833 5.542986 5.372210 5.525935 5.163210 6.721829 3.616639 3.962356 5.065582 2.710301 6.163882 2.549242 3.116350 1.474186 8.294571 1.235472 0.000000 2.399592 2.470355 7.377872 6.228132 8.754703 4.817164 9.960143 3.786812 5.690938 10.126815 4.505387 6.476581 4.197529 10.874635 10.390899 10.198369 1.513867 7.734379 8.836740 0.000000 5.099786 6.927858 1.108234 2.181557 2.173851 2.797476 2.792527 4.209161 4.534434 2.721795 5.499472 3.910312 6.509927 4.189914 3.199268 4.262518 6.431689 3.497987 3.613021 7.407889 0.000000 5.133648 6.935551 1.110213 2.181743 2.180167 2.802279 2.834876 4.228644 5.538632 3.464565 6.367288 5.315765 7.068842 5.494376 4.302604 5.553610 6.451438 5.010100 5.079809 7.424827 1.777386 0.000000 4.160677 5.226735 2.184130 1.110234 2.807980 2.186316 4.272974 2.790113 6.330212 5.104666 6.643989 5.993449 7.438925 7.141432 5.968648 7.356995 5.165846 6.181455 6.597935 6.476833 3.098984 2.539373 0.000000 4.126771 5.226193 2.176796 1.110104 2.794581 2.184831 4.236042 2.769193 5.474788 4.623962 5.821620 4.791540 6.914327 6.186854 5.221322 6.432376 5.150102 5.031998 5.543845 6.465724 2.532577 3.094603 1.777329 0.000000 6.591824 7.814170 2.184985 2.832656 1.109125 4.268009 2.177334 5.280532 7.521845 3.461481 8.270407 6.901743 9.187375 6.030674 4.612850 6.693585 7.712378 6.518017 6.449840 8.965283 3.093883 2.521944 2.613595 3.161863 0.000000 6.523099 7.748467 2.179467 2.787081 1.107754 4.229754 2.182544 5.214183 6.814924 2.782810 7.607264 5.885478 8.751964 4.925351 3.665183 5.716013 7.646375 5.458091 5.402777 8.908669 2.542304 3.094979 3.108131 2.549716 1.781712 0.000000 2.635403 4.655444 2.792777 2.183194 4.232871 1.107155 5.256454 2.162494 3.272067 5.267217 3.583288 3.204072 4.486209 6.193213 5.549851 5.799829 3.980302 3.802725 4.617919 4.870170 2.562502 3.117455 3.100319 2.545001 4.792896 4.426448 0.000000 2.663574 4.624483 2.821294 2.187915 4.260074 1.106956 5.311204 2.163098 4.573121 5.720759 4.806357 4.831324 5.259422 7.173469 6.285175 6.838741 3.972259 5.249464 5.865961 4.860801 3.148769 2.598150 2.538268 3.102389 4.464808 4.782793 1.777444 0.000000 8.502945 9.957585 3.532046 4.757795 2.189247 6.075823 1.108336 7.302623 8.220391 2.119957 9.293613 7.397201 10.306175 4.686716 3.259707 5.735372 9.735285 6.548218 6.033334 10.892798 3.818907 3.817229 4.913390 4.905609 2.463868 2.523000 6.240978 6.269423 0.000000 7.705934 9.414507 2.831624 4.277490 2.187280 5.303656 1.109281 6.691565 7.335454 2.119892 8.450774 6.809333 9.267037 4.675126 3.257207 5.285172 9.016050 5.981305 5.502614 10.026663 3.132332 2.625591 4.485817 4.791694 2.513635 3.095238 5.461008 5.223314 1.775443 0.000000 2.122449 2.730657 4.254696 2.822245 5.277563 2.199752 6.685008 1.106081 5.145778 6.965161 4.771534 4.924930 5.645440 8.102831 7.384080 7.960895 2.733954 5.825873 6.742663 4.131956 4.436849 4.798153 3.159125 2.587554 5.508211 5.137145 2.547560 3.102891 7.442547 7.069651 0.000000 2.123720 2.660079 4.292742 2.852556 5.328419 2.201442 6.752217 1.105851 6.039601 7.334413 5.724052 6.104781 6.244628 8.888176 7.968650 8.751883 2.689676 6.857821 7.654077 4.081628 4.813420 4.488766 2.644328 3.172594 5.257458 5.481869 3.102706 2.530940 7.494978 6.906300 1.789464 0.000000 5.567861 7.594409 6.180828 6.317802 7.466865 5.367432 7.777118 6.072650 1.107653 7.005412 2.186128 2.182856 2.795746 6.202094 6.518435 4.919007 6.554386 2.773532 3.662558 6.495631 5.294662 6.292341 7.329214 6.493671 8.346664 7.629557 4.316231 5.508250 8.823657 7.885268 6.252388 7.108538 0.000000 4.207365 6.424223 4.688531 4.759099 6.102181 3.728100 6.570249 4.584287 1.107707 6.073750 2.184661 2.185394 2.817609 5.979496 5.884063 4.933787 5.388339 2.777997 3.668861 5.555788 3.963045 4.698915 5.705515 5.117531 6.872523 6.394177 2.757129 3.754359 7.653898 6.599716 4.956792 5.554081 1.776406 0.000000 2.911501 4.595687 5.630282 4.987672 7.018667 3.720130 7.915305 3.672923 2.178878 7.588821 1.108928 2.812468 2.178847 7.635278 7.493126 6.818790 3.634447 4.186046 5.375502 3.748738 5.123514 5.917245 5.826054 5.023219 7.662408 7.042515 2.904656 4.135844 8.915568 8.148353 3.706090 4.711844 3.097749 2.524363 0.000000 4.663351 6.114719 6.911949 6.477691 8.218096 5.353920 8.930719 5.406124 2.178630 8.339618 1.109483 2.784139 2.182738 7.794403 7.985846 6.797696 5.204820 4.165496 5.357741 5.043968 6.199033 7.245018 7.411475 6.396958 8.995196 8.159128 4.401810 5.776960 9.923929 9.214893 5.293907 6.462875 2.547808 3.096661 1.780075 0.000000 5.616130 7.235859 5.813625 5.771525 6.827559 5.189932 7.304060 5.713644 2.184403 6.449863 2.790841 1.109282 4.223266 5.511583 5.889664 4.674080 6.510387 2.121810 3.256730 6.850799 4.872957 6.359919 6.854713 5.504130 7.782905 6.617640 4.114123 5.805948 8.206926 7.762745 5.447176 6.811651 2.535741 3.096060 3.133544 2.540400 0.000000 4.278355 6.003619 4.192948 4.008489 5.299984 3.472587 6.000403 4.103413 2.185054 5.419532 2.793753 1.109870 4.241882 5.253138 5.173413 4.682777 5.342347 2.120828 3.256919 5.974618 3.377947 4.789676 5.084888 3.786357 6.175758 5.143678 2.433420 4.183450 6.931318 6.450795 3.898701 5.174966 3.094935 2.537001 2.574468 3.093620 1.772652 0.000000 3.838126 5.742413 6.620751 6.242875 8.146707 4.792313 8.831185 4.973754 2.843187 8.554362 2.196210 4.292773 1.106316 8.620431 8.483872 7.521815 4.510750 5.287883 6.258911 3.958791 6.179665 6.478278 6.945885 6.672310 8.709967 8.479528 4.161278 4.589655 9.917883 8.752291 5.485118 5.780386 3.166533 2.642177 2.530625 3.107253 4.803481 4.479636 0.000000 4.273922 5.613260 7.796911 7.203214 9.278328 5.753284 10.082498 5.549516 3.533610 9.742724 2.204077 4.772006 1.106254 9.604865 9.590558 8.522268 4.487984 6.035887 7.149707 3.653917 7.322362 7.839705 7.917299 7.410843 9.863838 9.438130 5.095825 5.802190 11.136843 10.143916 5.790211 6.385552 3.809636 3.838138 2.537896 2.521374 4.903674 4.930807 1.789681 0.000000 5.307020 7.044127 7.732022 7.487811 9.192620 6.149460 9.737595 6.374453 2.824017 9.209949 2.199125 4.265044 1.106324 8.740150 8.902876 7.476048 5.874235 5.253503 6.220745 5.227749 7.086053 7.697670 8.322944 7.764221 9.896873 9.423596 5.315056 6.106949 10.820396 9.735449 6.678546 7.291934 2.597160 3.169481 3.106787 2.558103 4.435643 4.795917 1.786819 1.785599 0.000000 9.866149 11.755395 5.950967 7.230015 5.712832 7.840832 4.685774 9.182256 7.054820 3.253067 8.500731 6.070969 9.581227 1.108436 2.120174 2.180478 11.177752 4.636909 3.468688 11.933953 5.145527 6.286983 8.052745 7.189291 6.699746 5.702426 7.242957 8.128630 5.021913 5.084884 9.180847 9.908331 7.071902 6.927280 8.691578 8.792860 6.506766 6.342506 9.556162 10.583177 9.624293 0.000000 8.903499 10.623840 5.409694 6.420225 5.264817 7.014210 4.677853 8.192438 6.209892 3.259280 7.515342 4.961557 8.775117 1.107018 2.121517 2.188464 10.129511 3.682813 2.780819 10.941824 4.516034 6.014385 7.329275 6.152760 6.332684 4.975093 6.348124 7.516665 5.091168 5.353843 8.014797 8.985383 6.372264 6.269495 7.618145 7.679655 5.247897 5.115618 8.883441 9.689223 8.919280 1.778804 0.000000 8.429506 10.560104 5.276992 6.500675 5.678433 6.655793 4.918457 8.054179 5.200562 3.658164 6.736040 4.673647 7.565536 2.186862 2.771556 1.107080 9.774315 3.255877 2.120779 10.297412 4.341723 5.326060 7.409115 6.730210 6.675686 5.973775 5.933770 6.725266 5.696694 4.964092 8.263673 8.850974 5.061106 4.932642 7.091218 7.178397 5.313774 5.185497 7.450375 8.633463 7.501953 2.526746 3.094123 0.000000 9.148142 11.154855 6.368648 7.418068 6.697252 7.558027 6.044475 8.809507 5.464568 4.623368 6.933685 4.662678 7.919264 2.180089 3.463997 1.108549 10.407539 3.245501 2.118867 10.903856 5.330845 6.652566 8.414928 7.408726 7.771891 6.722625 6.702046 7.826817 6.707532 6.336721 8.822830 9.708669 5.195886 5.556374 7.383098 7.104932 4.940920 5.311483 8.048870 8.933568 7.766420 2.427401 2.528820 1.778771 0.000000 2.483123 3.313347 7.187646 6.204169 8.635829 4.708604 9.726470 3.966508 4.803623 9.756637 3.576194 5.744156 3.113319 10.290801 9.916592 9.495030 2.169271 7.012114 8.123684 1.100435 7.072589 7.208968 6.613784 6.472336 8.962606 8.818096 4.537140 4.718350 10.712848 9.773338 4.342045 4.491044 5.524371 4.716384 2.984857 4.156936 6.108292 5.395660 2.914719 2.584881 4.130305 11.333724 10.384460 9.577402 10.143196 0.000000 3.284624 2.683965 8.271042 7.056928 9.603790 5.709885 10.850032 4.557365 6.349723 10.983745 5.019024 7.069215 4.730416 11.635368 11.207853 10.963938 2.149897 8.409781 9.561035 1.100972 8.274860 8.399185 7.303246 7.168714 9.821717 9.668957 5.724062 5.866096 11.759411 10.979897 4.691482 4.829195 7.119506 6.365736 4.293063 5.349272 7.295133 6.569037 4.695471 3.987364 5.708850 12.711056 11.623880 11.134130 11.620793 1.810521 0.000000 2.928147 2.970006 7.740060 6.628092 9.124364 5.219130 10.309155 4.259023 6.364942 10.576680 5.282720 7.260345 4.760656 11.474338 10.916245 10.784603 2.148632 8.434422 9.478497 1.105644 7.867664 7.644666 6.748600 7.008157 9.240964 9.385871 5.411410 5.047227 11.242148 10.269903 4.797569 4.339045 7.123699 6.080198 4.602333 5.925595 7.727760 6.785225 4.313980 4.254326 5.726170 12.507604 11.626161 10.783813 11.527336 1.786908 1.784313 0.000000 0.3677121 0.1490021 0.1103936 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 247 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 15576 NPrTT= 77532 LenC2= 13235 LenP2D= 40142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.75D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -851.372125660100 -851.551865697685 -0.179740037585 -851.717536063093 -0.165670365408 -850.562239913553 1.155296149540 -851.757934927827 -1.195695014275 -851.877690547993 -0.119755620166 -851.879414324800 -0.001723776807 -851.880389496530 -0.000975171730 -851.880420530010 -0.000031033480 -851.880432975745 -0.000012445735 -851.880651831650 -0.000218855905 -851.880651870742 -0.000000039091 -851.880651997199 -0.000000126458 -851.880652071519 -0.000000074319 -851.880652082038 -0.000000010520 -851.880652082536 -0.000000000498 -851.880652082556 -0.000000000020 -851.880652082581 -0.000000000025 -851.880652083 18 8.485745289283e+02 -5.008087092862e+03 1.794549200549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549796886. IVT= 219862 IEndB= 219862 NGot= 2818572288 MDV= 2277262571 LenX= 2277262571 LenY= 2277196594 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.19503200e-01 -2.52217906e-01 -5.05092927e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000775784 -0.012710035 -0.019869287 0.005826269 0.021586390 0.038136007 0.001101299 0.003849523 0.007088743 0.002717405 -0.002828971 -0.007105863 0.004694475 -0.001709148 -0.002198978 0.006171932 0.001732659 -0.003483107 -0.005530194 -0.004843245 0.002541750 -0.027846955 0.016748247 0.015406262 0.004714861 -0.003752038 0.000458681 0.017571034 0.060709155 0.001412528 -0.003796800 -0.002515612 -0.003439584 -0.008437647 -0.002069033 -0.003467380 0.004280690 -0.001917325 0.000255248 -0.005172175 0.011969187 0.001409667 -0.021639541 -0.060884159 -0.001269621 0.011230330 -0.006744023 0.001405854 0.013311864 -0.020958925 -0.031510151 0.054850964 0.002378902 0.032652722 -0.056206368 -0.002523240 -0.033372752 0.001906420 0.003944970 -0.010581885 -0.004466176 -0.006940009 -0.000879059 0.000357974 0.002890957 -0.007628576 0.002225968 0.007759154 0.002263074 -0.000721161 -0.002407440 0.008156022 0.002454344 0.007482104 0.001043032 -0.001018238 -0.002385941 0.005723683 -0.002552610 -0.009078896 0.000767863 -0.000091069 0.004018522 -0.005932461 -0.005878147 0.004573597 0.003042665 0.000116521 0.003465491 -0.006969560 0.001494792 -0.000781375 0.008289987 0.002671808 0.006583790 0.003886445 -0.001538916 -0.005958854 -0.001857450 -0.000111128 0.004544469 -0.005278111 0.000388909 0.008737649 0.003674981 -0.000709803 -0.003540907 0.007653898 0.000336214 -0.003651750 0.006944873 0.001613945 0.007946554 0.003004805 0.000277838 0.004327709 -0.005459340 0.008178533 -0.000214856 0.001727453 -0.000029061 -0.007068768 -0.002544712 -0.006960509 -0.001299633 -0.003333569 -0.000626881 -0.002905747 0.005454855 -0.000110826 0.002417317 -0.005642140 -0.002842743 -0.007256204 -0.001170164 0.003319955 -0.006724929 0.001474201 0.007063610 -0.000263078 0.002539046 -0.003366789 -0.003732206 -0.003420596 0.060884159 0.013064160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -851.898275807398 -851.898311498007 -0.000035690609 -851.898276635251 0.000034862756 -851.898275104946 0.000001530305 -851.898277182466 -0.000002077520 -851.898277249825 -0.000000067359 -851.898277271091 -0.000000021266 -851.898277280465 -0.000000009374 -851.898277281167 -0.000000000702 -851.898277281211 -0.000000000044 -851.898277281 10 8.472292273859e+02 -4.893736916457e+03 1.738282169974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549796886. IVT= 219862 IEndB= 219862 NGot= 2818572288 MDV= 2277262571 LenX= 2277262571 LenY= 2277196594 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802782 -18.757164 -10.027682 -9.951293 -9.922626 -9.922530 -9.915513 -9.913864 -9.906914 -9.898575 -9.896110 -9.895785 -9.894333 -9.894274 -9.892736 -9.892656 -9.891986 -9.889331 -9.887069 -9.881555 -1.002927 -0.925757 -0.740243 -0.735115 -0.726395 -0.717745 -0.689985 -0.682279 -0.664606 -0.647901 -0.625414 -0.597324 -0.581118 -0.564403 -0.536099 -0.521573 -0.517258 -0.502417 -0.448024 -0.444023 -0.434980 -0.434335 -0.421555 -0.420034 -0.408916 -0.406258 -0.405343 -0.394217 -0.382476 -0.380417 -0.374712 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0.93410 0.90252 0.07899 0.19645 0.15091 1.17426 0.81436 0.72463 0.68872 0.89710 0.91458 0.88778 0.19156 0.23073 0.17652 1.17427 0.81426 0.72779 0.64491 0.91233 0.83977 0.92683 0.16093 0.07737 0.18969 1.17449 0.81384 0.74405 0.34354 0.81371 0.92096 0.81157 0.18708 0.04113 0.17926 1.17427 0.81426 0.72784 0.64377 0.84945 0.90404 0.92495 0.09522 0.14509 0.18659 1.17469 0.81406 0.81413 0.21796 0.81008 0.83274 0.77926 0.06345 0.08344 0.11586 1.17451 0.81381 0.74648 0.33372 0.93257 0.79721 0.81059 0.04180 0.19620 0.18748 1.17449 0.81383 0.74525 0.32838 0.92867 0.80767 0.80977 0.01433 0.20235 0.18823 1.17416 0.81429 0.72567 0.72836 0.91650 0.90271 0.92706 0.19150 0.18450 0.20636 0.51107 0.25349 0.51351 0.29934 0.51329 0.29858 0.51302 0.29251 0.51413 0.28847 0.51319 0.27911 0.51360 0.27240 0.51225 0.27370 0.50866 0.26025 0.50838 0.26483 0.51298 0.26048 0.51260 0.25740 0.51322 0.28170 0.51292 0.28005 0.51286 0.27555 0.51395 0.29600 0.50841 0.26278 0.50879 0.27144 0.51029 0.27377 0.51169 0.28131 0.51074 0.27664 0.50848 0.26388 0.50784 0.25167 0.50780 0.25195 0.50858 0.26388 0.50699 0.22923 0.50458 0.24962 0.50226 0.24946 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.263575 -0.248414 -0.365892 -0.373465 -0.372202 -0.392698 -0.489864 -0.288437 -0.346061 -0.003688 -0.343359 -0.469109 -0.700248 -0.468158 -0.029626 -0.465491 0.294319 -0.034376 -0.012966 -0.771115 0.235445 0.187150 0.188127 0.194461 0.197404 0.207703 0.214001 0.214046 0.231087 0.226792 0.226535 0.229999 0.205074 0.207030 0.211584 0.190058 0.228806 0.219775 0.215941 0.207006 0.212622 0.227632 0.240485 0.240256 0.227540 0.263784 0.245794 0.248288 0.00000 -4.53915406e-01 -3.51365192e-01 -5.23052751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1537 -0.8931 -1.3295 1.9739 -125.0756 -118.6102 -124.1070 -8.8299 -7.6203 -5.7503 -2.4780 3.9874 -1.5094 -8.8299 -7.6203 -5.7503 -79.2310 7.3791 -23.4897 -53.6377 -97.1575 -61.8458 -19.7358 -4.4908 -18.9545 -22.3471 -8650.4308 -3609.3801 -410.3299 -149.1425 -352.1779 -89.9571 -68.8259 -42.2596 -46.3909 -2123.2325 -1601.9511 -690.2594 -166.1771 -41.2533 -20.7485 0 -851.8982773 9.676E-9 8.807E-6 -1.8423206,2.964513,-1.1221924,-6.564821,-5.6655088,-4.2752171 C01 [X(C18H28O2)] -0.4539154 -0.3513652 -0.5230528 @ -0.000035737 0.000012957 0.000015817 0.000003402 -0.000004302 -0.000004005 0.000007803 -0.000000038 -0.000004881 0.000000875 -0.000003032 -0.000010199 -0.000008106 0.000003544 0.000000732 -0.000008662 0.000004008 0.000001254 -0.000008181 0.000002994 0.000010204 0.000012032 0.000003337 -0.000015455 -0.000011809 0.000004675 0.000016119 0.000015618 0.000014796 -0.000016229 0.000013315 0.000007964 -0.000020661 -0.000006668 -0.000010027 -0.000024804 -0.000017773 0.000002495 0.000018342 -0.000011339 0.000011945 0.000014021 -0.000005980 -0.000016238 0.000007981 -0.000001761 -0.000017666 -0.000011955 0.000002692 -0.000004387 -0.000012205 0.000024411 0.000001992 0.000016901 -0.000016179 0.000004876 -0.000001561 -0.000009368 -0.000002912 -0.000012514 -0.000004692 -0.000000279 -0.000000829 0.000000109 -0.000005202 -0.000005247 -0.000000541 0.000005153 0.000000452 0.000002930 -0.000001346 -0.000000169 -0.000000230 -0.000001215 -0.000003285 0.000002947 0.000000718 0.000001660 -0.000001633 -0.000007845 0.000001092 -0.000001967 0.000001994 -0.000004157 -0.000002224 0.000004978 -0.000009011 0.000003269 -0.000007134 -0.000008174 0.000002216 -0.000003372 0.000001808 0.000004012 0.000001906 -0.000003108 0.000000989 -0.000002778 0.000000220 -0.000001131 -0.000003478 -0.000006944 -0.000002583 0.000002201 0.000012563 -0.000000555 -0.000008336 0.000008422 0.000002893 0.000002730 0.000008340 0.000004508 0.000007743 0.000008984 0.000007342 -0.000002676 -0.000000393 0.000004523 0.000002135 0.000003393 0.000003101 -0.000006208 -0.000001039 -0.000003876 0.000002058 0.000003563 0.000003101 -0.000000911 0.000000927 0.000000125 0.000002220 0.000001661 0.000003726 0.000000322 0.000002468 0.000006463 0.000004461 0.000014200 0.000020193 -0.000010917 -0.000003541 0.000008398 0.000006094 0.000009244 248.19139999999987 AuxInfo=1/0/N:13,20,11,9,12,18,19,16,14,15,10,7,5,3,4,6,8,17,2,1/CRV:6.2,7.2,10.2,11.2,18.3,19.1/rA:48OO1CCCCCCCC2CCCCC2CC3C2C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;;s7;s9;s9;s11;;s10s14;s14;s1s2;s12;s16s18;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000112805 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:13,20,11,9,12,18,19,16,14,15,10,7,5,3,4,6,8,17,2,1/CRV:6.2,7.2,10.2,11.2,18.3,19.1/rA:48OO1CCCCCCCC2CCCCC2CC3C2C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;;s7;s9;s9;s11;;s10s14;s14;s1s2;s12;s16s18;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12132.inp" -scrdir="/scratch/" chk=000112805-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000112805 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000051 0.000013 0.083467 0.025002 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.619992e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.3272543398 256 592 256 76 76 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 48 48 48 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 0 248.19139999999987 AuxInfo=1/0/N:13,20,11,9,12,18,19,16,14,15,10,7,5,3,4,6,8,17,2,1/CRV:6.2,7.2,10.2,11.2,18.3,19.1/rA:48OO1CCCCCCCC2CCCCC2CC3C2C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;;s7;s9;s9;s11;;s10s14;s14;s1s2;s12;s16s18;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331043 0.000000 5.002953 6.666765 0.000000 3.832078 5.222656 1.544898 0.000000 6.357092 7.769301 1.543630 2.572642 0.000000 2.434066 4.245841 2.570076 1.546797 3.951222 0.000000 7.589329 9.187561 2.588282 3.967539 1.556723 5.157852 0.000000 1.496095 2.751815 3.926372 2.546398 5.118756 1.528076 6.476124 0.000000 4.554367 6.581344 5.352220 5.325325 6.685380 4.334569 7.174045 4.988397 0.000000 7.818442 9.560675 3.093408 4.502771 2.531307 5.474744 1.476321 6.846804 6.538395 0.000000 3.899341 5.647996 6.149132 5.740421 7.542123 4.513637 8.262169 4.686043 1.544815 7.775814 0.000000 4.999714 6.845216 4.852294 4.903383 5.962855 4.301260 6.435500 5.026358 1.555437 5.664886 2.574224 0.000000 4.225460 5.941076 7.061393 6.650383 8.543968 5.252748 9.234609 5.340039 2.568299 8.830118 1.544001 3.954481 0.000000 8.807959 10.673610 5.070134 6.262367 4.980172 6.823934 4.184658 8.130630 6.087033 2.708875 7.494740 5.040328 8.628632 0.000000 8.177026 9.994607 3.889253 5.206485 3.601725 5.979617 2.711248 7.338869 6.196257 1.235289 7.533304 5.220682 8.639414 1.473652 0.000000 8.321691 10.342958 5.281647 6.384488 5.626290 6.590111 5.004586 7.898454 5.001004 3.624330 6.491837 4.184340 7.499777 1.565002 2.543023 0.000000 1.399998 1.252335 6.288016 4.991402 7.559872 3.734058 8.868717 2.456362 5.586606 9.137131 4.625873 6.060919 4.773322 10.104067 9.497616 9.620921 0.000000 6.046226 7.997630 4.581261 5.082304 5.481721 4.819001 5.615127 5.853851 2.535273 4.617207 3.897516 1.474907 5.102793 3.642642 3.982187 2.709591 7.236472 0.000000 7.040797 9.037000 4.714833 5.542986 5.372210 5.525935 5.163211 6.721829 3.616639 3.962356 5.065583 2.710301 6.163882 2.549242 3.116350 1.474186 8.294572 1.235472 0.000000 2.399592 2.470355 7.377873 6.228132 8.754703 4.817164 9.960144 3.786812 5.690938 10.126815 4.505387 6.476581 4.197530 10.874635 10.390899 10.198370 1.513867 7.734379 8.836741 0.000000 5.099787 6.927858 1.108234 2.181557 2.173851 2.797475 2.792527 4.209161 4.534434 2.721794 5.499473 3.910313 6.509927 4.189914 3.199268 4.262518 6.431689 3.497987 3.613022 7.407889 0.000000 5.133648 6.935551 1.110213 2.181743 2.180166 2.802279 2.834877 4.228644 5.538632 3.464565 6.367289 5.315765 7.068842 5.494376 4.302604 5.553610 6.451437 5.010100 5.079810 7.424826 1.777385 0.000000 4.160677 5.226735 2.184131 1.110234 2.807980 2.186316 4.272974 2.790112 6.330211 5.104666 6.643989 5.993450 7.438925 7.141432 5.968648 7.356995 5.165845 6.181455 6.597936 6.476833 3.098984 2.539373 0.000000 4.126770 5.226192 2.176797 1.110104 2.794581 2.184831 4.236042 2.769193 5.474788 4.623962 5.821620 4.791541 6.914327 6.186854 5.221322 6.432376 5.150101 5.031997 5.543846 6.465723 2.532577 3.094602 1.777329 0.000000 6.591824 7.814170 2.184985 2.832656 1.109125 4.268009 2.177334 5.280532 7.521845 3.461481 8.270407 6.901744 9.187375 6.030674 4.612850 6.693585 7.712378 6.518017 6.449841 8.965283 3.093883 2.521944 2.613596 3.161864 0.000000 6.523099 7.748467 2.179467 2.787082 1.107754 4.229754 2.182544 5.214183 6.814925 2.782810 7.607265 5.885478 8.751965 4.925351 3.665184 5.716013 7.646375 5.458091 5.402777 8.908669 2.542303 3.094979 3.108131 2.549717 1.781712 0.000000 2.635404 4.655444 2.792777 2.183193 4.232870 1.107154 5.256454 2.162494 3.272067 5.267217 3.583289 3.204072 4.486209 6.193213 5.549851 5.799829 3.980302 3.802725 4.617919 4.870170 2.562502 3.117455 3.100319 2.545000 4.792896 4.426448 0.000000 2.663574 4.624483 2.821294 2.187915 4.260074 1.106955 5.311204 2.163098 4.573121 5.720759 4.806356 4.831323 5.259422 7.173469 6.285175 6.838741 3.972258 5.249463 5.865961 4.860801 3.148769 2.598150 2.538267 3.102389 4.464809 4.782793 1.777444 0.000000 8.502945 9.957585 3.532046 4.757795 2.189248 6.075823 1.108336 7.302623 8.220392 2.119957 9.293613 7.397202 10.306175 4.686716 3.259708 5.735372 9.735285 6.548218 6.033335 10.892799 3.818907 3.817229 4.913390 4.905609 2.463868 2.523000 6.240978 6.269423 0.000000 7.705933 9.414507 2.831624 4.277490 2.187280 5.303656 1.109281 6.691565 7.335454 2.119893 8.450775 6.809333 9.267037 4.675126 3.257207 5.285172 9.016049 5.981305 5.502614 10.026663 3.132332 2.625591 4.485817 4.791695 2.513634 3.095238 5.461008 5.223314 1.775443 0.000000 2.122449 2.730657 4.254696 2.822244 5.277562 2.199752 6.685008 1.106081 5.145777 6.965161 4.771533 4.924929 5.645440 8.102831 7.384080 7.960895 2.733955 5.825872 6.742663 4.131956 4.436849 4.798152 3.159124 2.587553 5.508211 5.137145 2.547559 3.102890 7.442546 7.069650 0.000000 2.123720 2.660079 4.292742 2.852556 5.328419 2.201442 6.752217 1.105851 6.039601 7.334412 5.724052 6.104780 6.244628 8.888176 7.968649 8.751883 2.689676 6.857821 7.654077 4.081628 4.813419 4.488765 2.644327 3.172594 5.257458 5.481868 3.102706 2.530940 7.494978 6.906300 1.789463 0.000000 5.567861 7.594409 6.180829 6.317802 7.466865 5.367431 7.777118 6.072650 1.107654 7.005412 2.186129 2.182855 2.795746 6.202095 6.518435 4.919008 6.554386 2.773532 3.662558 6.495631 5.294663 6.292341 7.329213 6.493671 8.346665 7.629557 4.316232 5.508250 8.823658 7.885268 6.252388 7.108537 0.000000 4.207365 6.424223 4.688531 4.759099 6.102181 3.728099 6.570250 4.584286 1.107707 6.073750 2.184661 2.185394 2.817609 5.979496 5.884063 4.933788 5.388339 2.777997 3.668862 5.555788 3.963046 4.698915 5.705514 5.117531 6.872523 6.394177 2.757128 3.754359 7.653898 6.599716 4.956791 5.554081 1.776406 0.000000 2.911502 4.595687 5.630282 4.987673 7.018668 3.720130 7.915305 3.672923 2.178877 7.588821 1.108927 2.812468 2.178846 7.635279 7.493126 6.818790 3.634447 4.186046 5.375502 3.748738 5.123515 5.917245 5.826054 5.023219 7.662409 7.042515 2.904656 4.135844 8.915569 8.148353 3.706090 4.711844 3.097749 2.524363 0.000000 4.663352 6.114720 6.911949 6.477691 8.218095 5.353920 8.930719 5.406123 2.178629 8.339617 1.109482 2.784138 2.182737 7.794403 7.985846 6.797696 5.204820 4.165496 5.357741 5.043968 6.199033 7.245018 7.411474 6.396958 8.995196 8.159128 4.401810 5.776959 9.923929 9.214893 5.293907 6.462875 2.547807 3.096661 1.780074 0.000000 5.616131 7.235860 5.813625 5.771526 6.827559 5.189932 7.304060 5.713644 2.184404 6.449863 2.790841 1.109282 4.223266 5.511583 5.889664 4.674080 6.510387 2.121811 3.256730 6.850800 4.872958 6.359920 6.854714 5.504130 7.782906 6.617640 4.114123 5.805948 8.206926 7.762745 5.447177 6.811651 2.535741 3.096061 3.133544 2.540400 0.000000 4.278356 6.003620 4.192948 4.008490 5.299984 3.472587 6.000403 4.103414 2.185053 5.419532 2.793753 1.109870 4.241882 5.253138 5.173412 4.682776 5.342347 2.120827 3.256919 5.974619 3.377947 4.789676 5.084889 3.786357 6.175759 5.143679 2.433420 4.183450 6.931319 6.450795 3.898701 5.174967 3.094934 2.537001 2.574468 3.093620 1.772652 0.000000 3.838126 5.742413 6.620752 6.242875 8.146707 4.792312 8.831186 4.973753 2.843187 8.554362 2.196211 4.292773 1.106317 8.620432 8.483872 7.521815 4.510750 5.287883 6.258912 3.958791 6.179666 6.478279 6.945884 6.672310 8.709968 8.479529 4.161279 4.589655 9.917884 8.752291 5.485118 5.780387 3.166534 2.642177 2.530625 3.107253 4.803482 4.479637 0.000000 4.273923 5.613261 7.796911 7.203214 9.278328 5.753284 10.082498 5.549515 3.533609 9.742724 2.204076 4.772005 1.106254 9.604865 9.590558 8.522268 4.487984 6.035887 7.149707 3.653917 7.322362 7.839705 7.917298 7.410843 9.863838 9.438131 5.095825 5.802190 11.136844 10.143916 5.790211 6.385552 3.809635 3.838138 2.537896 2.521374 4.903674 4.930807 1.789681 0.000000 5.307020 7.044127 7.732022 7.487811 9.192620 6.149460 9.737595 6.374453 2.824017 9.209949 2.199125 4.265043 1.106324 8.740150 8.902876 7.476048 5.874235 5.253503 6.220745 5.227750 7.086054 7.697670 8.322944 7.764221 9.896873 9.423597 5.315056 6.106949 10.820397 9.735449 6.678546 7.291934 2.597160 3.169481 3.106786 2.558103 4.435643 4.795916 1.786819 1.785599 0.000000 9.866149 11.755394 5.950967 7.230015 5.712832 7.840832 4.685774 9.182256 7.054820 3.253067 8.500731 6.070969 9.581227 1.108436 2.120174 2.180477 11.177751 4.636909 3.468688 11.933953 5.145526 6.286983 8.052745 7.189291 6.699746 5.702427 7.242957 8.128630 5.021913 5.084884 9.180847 9.908330 7.071902 6.927280 8.691578 8.792859 6.506766 6.342506 9.556162 10.583177 9.624293 0.000000 8.903499 10.623840 5.409694 6.420225 5.264817 7.014209 4.677853 8.192438 6.209892 3.259280 7.515342 4.961558 8.775117 1.107018 2.121517 2.188464 10.129511 3.682813 2.780819 10.941824 4.516034 6.014386 7.329275 6.152760 6.332684 4.975093 6.348124 7.516665 5.091168 5.353843 8.014797 8.985383 6.372264 6.269496 7.618145 7.679655 5.247897 5.115618 8.883442 9.689223 8.919280 1.778804 0.000000 8.429506 10.560104 5.276992 6.500675 5.678433 6.655793 4.918457 8.054179 5.200562 3.658164 6.736040 4.673647 7.565536 2.186862 2.771556 1.107080 9.774315 3.255877 2.120779 10.297412 4.341723 5.326060 7.409115 6.730210 6.675686 5.973776 5.933770 6.725266 5.696694 4.964092 8.263672 8.850974 5.061106 4.932642 7.091218 7.178397 5.313774 5.185497 7.450375 8.633462 7.501953 2.526745 3.094123 0.000000 9.148142 11.154855 6.368648 7.418069 6.697253 7.558027 6.044476 8.809507 5.464568 4.623368 6.933685 4.662678 7.919264 2.180089 3.463997 1.108550 10.407539 3.245501 2.118867 10.903857 5.330845 6.652567 8.414928 7.408726 7.771892 6.722626 6.702046 7.826817 6.707532 6.336721 8.822829 9.708669 5.195886 5.556374 7.383098 7.104932 4.940920 5.311483 8.048870 8.933568 7.766420 2.427401 2.528820 1.778771 0.000000 2.483123 3.313347 7.187646 6.204169 8.635828 4.708603 9.726469 3.966507 4.803623 9.756636 3.576194 5.744156 3.113319 10.290801 9.916591 9.495030 2.169271 7.012113 8.123683 1.100436 7.072589 7.208968 6.613783 6.472336 8.962605 8.818095 4.537140 4.718350 10.712848 9.773337 4.342044 4.491044 5.524371 4.716384 2.984857 4.156936 6.108293 5.395660 2.914719 2.584881 4.130305 11.333724 10.384459 9.577401 10.143196 0.000000 3.284624 2.683965 8.271042 7.056928 9.603789 5.709886 10.850032 4.557365 6.349723 10.983745 5.019025 7.069215 4.730416 11.635369 11.207853 10.963938 2.149898 8.409781 9.561036 1.100972 8.274860 8.399186 7.303246 7.168714 9.821718 9.668957 5.724062 5.866096 11.759412 10.979897 4.691482 4.829195 7.119507 6.365737 4.293063 5.349273 7.295135 6.569038 4.695472 3.987365 5.708850 12.711056 11.623880 11.134130 11.620794 1.810522 0.000000 2.928147 2.970006 7.740060 6.628092 9.124363 5.219130 10.309155 4.259023 6.364941 10.576680 5.282720 7.260345 4.760657 11.474338 10.916244 10.784603 2.148632 8.434422 9.478497 1.105644 7.867664 7.644666 6.748599 7.008156 9.240964 9.385871 5.411410 5.047227 11.242148 10.269903 4.797569 4.339046 7.123699 6.080198 4.602333 5.925595 7.727761 6.785225 4.313980 4.254326 5.726170 12.507604 11.626161 10.783812 11.527336 1.786908 1.784314 0.000000 C18H28O2 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 0 248.19139999999987 AuxInfo=1/0/N:13,20,11,9,12,18,19,16,14,15,10,7,5,3,4,6,8,17,2,1/CRV:6.2,7.2,10.2,11.2,18.3,19.1/rA:48OO1CCCCCCCC2CCCCC2CC3C2C2CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;;s7;s9;s9;s11;;s10s14;s14;s1s2;s12;s16s18;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s16;s16;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3677121 0.1490021 0.1103936 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= 15576 NPrTT= 77532 LenC2= 13235 LenP2D= 40142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.75D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -851.419353739944 -851.584012719768 -0.164658979823 -851.696698314198 -0.112685594430 -850.780115091817 0.916583222381 -851.811492366900 -1.031377275083 -851.883855496600 -0.072363129700 -851.897390613674 -0.013535117074 -851.898251079998 -0.000860466324 -851.898314421395 -0.000063341397 -851.898318956242 -0.000004534847 -851.898286676359 0.000032279883 -851.898286439159 0.000000237200 -851.898286925179 -0.000000486020 -851.898287032173 -0.000000106994 -851.898287051737 -0.000000019564 -851.898287054541 -0.000000002804 -851.898287054624 -0.000000000083 -851.898287054669 -0.000000000045 -851.898287055 18 8.472291797748e+02 -4.893736860185e+03 1.738282139016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549797318. IVT= 220294 IEndB= 220294 NGot= 2818572288 MDV= 2277262139 LenX= 2277262139 LenY= 2277196162 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= 32896 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549590960. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.58D+02 4.92D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.55D+02 3.00D+00. 144 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 5.26D-01 5.29D-02. 144 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 7.94D-05 6.36D-04. 60 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 7.22D-09 5.42D-06. 3 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 4.82D-13 4.17D-08. 1 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.95D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 640 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.976 1.944 202.154 -3.945 -0.906 146.765 360.151 -21.887 332.047 -22.879 -4.051 260.505 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3593S Wed Aug 9 01:29:10 2017 -18.80278 -18.75716 -10.02768 -9.95129 -9.92263 -9.92253 -9.91551 -9.91386 -9.90691 -9.89857 -9.89611 -9.89579 -9.89434 -9.89427 -9.89274 -9.89265 -9.89199 -9.88933 -9.88707 -9.88156 -1.00293 -0.92576 -0.74024 -0.73512 -0.72640 -0.71775 -0.68999 -0.68228 -0.66461 -0.64790 -0.62541 -0.59732 -0.58112 -0.56440 -0.53610 -0.52157 -0.51726 -0.50242 -0.44802 -0.44402 -0.43498 -0.43433 -0.42156 -0.42004 -0.40892 -0.40626 -0.40534 -0.39422 -0.38248 -0.38042 -0.37471 -0.37158 -0.36891 -0.36036 -0.35324 -0.35123 -0.34291 -0.33904 -0.33303 -0.32550 -0.31953 -0.31333 -0.30121 -0.30011 -0.29565 -0.28998 -0.28692 -0.28553 -0.27938 -0.27835 -0.25410 -0.22394 -0.22037 -0.21432 -0.20927 -0.20687 -0.04303 0.01703 0.02075 0.02995 0.03635 0.04659 0.05580 0.07105 0.08950 0.09011 0.09356 0.10742 0.10956 0.11222 0.12009 0.12239 0.12570 0.13524 0.13690 0.13799 0.14583 0.14757 0.14963 0.15419 0.15926 0.16116 0.16503 0.16699 0.16849 0.17877 0.17920 0.18295 0.18715 0.18880 0.19156 0.19267 0.19714 0.20053 0.20157 0.20436 0.20951 0.21248 0.21918 0.21948 0.23089 0.23376 0.24034 0.24187 0.24456 0.25123 0.25457 0.25973 0.26176 0.26788 0.27614 0.27949 0.28373 0.28808 0.29312 0.29576 0.30597 0.30918 0.31155 0.31879 0.32416 0.33155 0.33536 0.34615 0.35509 0.36225 0.36466 0.37093 0.38000 0.39026 0.40450 0.40789 0.41082 0.41594 0.42492 0.42873 0.42896 0.44303 0.44950 0.45877 0.47785 0.48586 0.49302 0.49635 0.49793 0.50330 0.50842 0.52545 0.53041 0.53940 0.54344 0.55381 0.56611 0.59501 0.61182 0.63249 0.63379 0.64038 0.65852 0.68685 0.70720 0.71443 0.74572 0.76906 0.82136 0.83210 0.84969 0.86948 0.88312 0.89317 0.89912 0.90076 0.90796 0.91020 0.92006 0.93648 0.95388 0.96182 0.97838 0.99031 0.99930 1.00274 1.01244 1.03143 1.03571 1.05394 1.05724 1.07228 1.08840 1.09390 1.10355 1.10806 1.11267 1.12199 1.12442 1.14341 1.14866 1.15742 1.17165 1.18467 1.19484 1.22744 1.23291 1.24552 1.26155 1.26825 1.29363 1.30946 1.31605 1.33470 1.35252 1.36659 1.44534 1.49644 1.63265 1.72289 22.36850 22.37129 22.42350 22.49725 22.53729 22.56081 22.59443 22.60581 22.61738 22.62652 22.64369 22.65885 22.67057 22.67656 22.67986 22.68758 22.86843 22.87260 41.50483 41.52411 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 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.263563 -0.248421 -0.365877 -0.373473 -0.372226 -0.392688 -0.489859 -0.288474 -0.346051 -0.003663 -0.343395 -0.469108 -0.700224 -0.468158 -0.029657 -0.465495 0.294320 -0.034385 -0.012957 -0.771123 0.235443 0.187147 0.188129 0.194463 0.197408 0.207709 0.214006 0.214044 0.231084 0.226791 0.226550 0.230003 0.205072 0.207030 0.211596 0.190062 0.228807 0.219778 0.215935 0.207005 0.212620 0.227637 0.240490 0.240255 0.227541 0.263789 0.245797 0.248290 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 O O C C C C C C C C C C C C C C C C C C -0.263563 -0.248421 0.056713 0.009119 0.032890 0.035362 -0.031984 0.168079 0.066050 -0.003663 0.058262 -0.020523 -0.064664 -0.000031 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