Gaussian 09 GINC-KIMIK2035 CBGUSER 000243688 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.15809999999988 0 1 AuxInfo=1/0/N:18,19,14,15,10,11,5,6,7,12,13,8,9,16,17,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:14.3,15.3,16.1,17.1/rA:47OOO1O1CCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;;;s10;s11;s10;s11;s1s3s12;s2s4s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8875.inp" -scrdir="/scratch/" chk=000243688.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243688 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 16 16 16 16 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 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 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 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 8 16 9 17 16 17 6 7 20 21 8 22 23 9 24 25 26 27 28 29 12 14 30 31 13 15 32 33 16 34 35 17 36 37 18 38 39 19 40 41 42 43 44 45 46 47 1.4593 1.3806 1.4593 1.3807 1.2071 1.2071 1.5322 1.5323 1.1079 1.109 1.5263 1.1109 1.1083 1.5263 1.1082 1.1108 1.1041 1.1045 1.1043 1.1045 1.5328 1.534 1.108 1.1105 1.5328 1.5339 1.1081 1.1105 1.5024 1.1118 1.1123 1.5024 1.1118 1.1122 1.5265 1.1079 1.108 1.5265 1.1079 1.108 1.0966 1.096 1.0962 1.0966 1.096 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 8 9 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 1 1 1 6 6 26 2 2 2 7 7 28 12 12 12 14 14 30 13 13 13 15 15 32 10 10 10 16 16 34 11 11 11 17 17 36 10 10 10 18 18 38 11 11 11 19 19 40 1 1 3 2 2 4 14 14 14 42 42 43 15 15 15 45 45 46 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 18 18 18 18 18 18 19 19 19 19 19 19 16 17 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 3 12 12 4 13 13 42 43 44 43 44 44 45 46 47 46 47 47 118.2533 118.241 111.0278 109.9709 109.7725 109.9663 109.7646 106.2243 111.0649 110.3726 110.6426 109.4066 109.5924 105.6134 111.0486 110.6152 110.3374 109.6031 109.4448 105.6464 108.9912 109.0369 101.2747 112.6571 113.3661 110.8318 108.9897 109.0314 101.285 112.6725 113.3676 110.811 111.2737 109.9486 109.6865 110.0785 110.2157 105.4787 111.2774 109.9379 109.692 110.0805 110.2238 105.4694 110.8843 110.9319 110.6495 110.4071 108.4385 105.3647 110.9019 110.9236 110.6657 110.3935 108.4332 105.3568 111.3771 110.0357 109.9937 109.7214 109.6617 105.9044 111.3764 110.0317 109.9976 109.7177 109.6625 105.9083 121.7531 108.1595 130.0763 121.754 108.1466 130.0984 111.6684 111.1803 111.7352 107.3458 107.2933 107.3759 111.6695 111.1818 111.7292 107.3507 107.2936 107.3744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 16 16 16 8 8 17 17 17 9 9 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 14 14 14 30 30 30 31 31 31 12 12 12 30 30 30 31 31 31 15 15 15 32 32 32 33 33 33 13 13 13 32 32 32 33 33 33 10 10 34 34 35 35 11 11 36 36 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 8 8 16 16 9 9 9 17 17 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 26 27 3 12 7 28 29 4 13 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 16 34 35 16 34 35 16 34 35 18 38 39 18 38 39 18 38 39 17 36 37 17 36 37 17 36 37 19 40 41 19 40 41 19 40 41 1 3 1 3 1 3 2 4 2 4 2 4 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 81.5182 -41.8289 -158.7263 0.4074 179.3101 -81.9915 41.3701 158.2467 -1.4724 178.1962 -179.4365 59.0397 -57.4923 -57.5031 -179.0269 64.4411 59.0184 -62.5054 -179.0374 179.4006 57.4727 -59.062 57.4645 -64.4633 179.002 -59.0496 179.0225 62.4878 169.0597 -69.7781 57.1016 -68.853 52.3092 179.189 46.5058 167.668 -65.4523 -169.0659 69.7699 -57.0955 -46.5501 -167.7143 65.4204 68.8757 -52.2885 -179.1539 175.5429 -61.3969 55.1744 -62.2321 60.8281 177.3994 53.3244 176.3846 -67.0441 179.5654 57.6634 -58.6371 57.4155 -64.4865 179.2131 -58.5228 179.5752 63.2748 175.516 -61.4347 55.1317 -62.2613 60.788 177.3544 53.281 176.3304 -67.1033 179.5673 57.6732 -58.6319 57.4271 -64.467 179.2278 -58.5058 179.6001 63.295 145.8077 -35.4117 22.4451 -158.7744 -92.5186 86.262 145.4498 -34.9185 22.0951 -158.2733 -92.8487 86.783 59.777 179.6446 -60.4043 -178.139 -58.2715 61.6796 -62.2129 57.6547 177.6057 59.7839 179.6595 -60.3945 -178.1403 -58.2647 61.6813 -62.2111 57.6645 177.6105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 282 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72114 LenC2= 10284 LenP2D= 31345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.63D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00204 0.00289 0.00319 0.00330 0.00333 0.00356 0.00361 0.00415 0.00416 0.00434 0.00735 0.00813 0.00911 0.01944 0.02027 0.03508 0.03519 0.03527 0.03544 0.03585 0.03635 0.03656 0.03699 0.03836 0.04466 0.04509 0.04635 0.04801 0.04807 0.04827 0.04830 0.04845 0.04892 0.05013 0.05277 0.05335 0.05498 0.05500 0.05511 0.05549 0.05564 0.05580 0.05669 0.08085 0.08128 0.08237 0.08260 0.08298 0.08326 0.08343 0.09515 0.09602 0.11594 0.11750 0.12046 0.12060 0.12121 0.12146 0.12186 0.12198 0.12210 0.13125 0.13208 0.13727 0.13825 0.15872 0.16000 0.16001 0.16003 0.16009 0.16041 0.21182 0.21500 0.21862 0.21898 0.21900 0.21907 0.21930 0.21982 0.22004 0.22469 0.22953 0.24047 0.24986 0.25023 0.25494 0.26739 0.28062 0.29048 0.29059 0.29107 0.29208 0.29247 0.29439 0.29649 0.29751 0.29831 0.30565 0.32020 0.32157 0.32375 0.32389 0.32405 0.32421 0.32510 0.32546 0.32555 0.32598 0.32733 0.32785 0.32805 0.32810 0.32816 0.32820 0.32825 0.32826 0.32852 0.32938 0.33193 0.33216 0.33232 0.33430 0.34065 0.34082 0.34103 0.34120 0.34127 0.34480 0.37040 0.37224 0.48044 0.49156 0.81699 1.01319 RFO step: Lambda=-4.13965404D-08. 1 2 3 0.00103010 0.00000112 0.00000000 0.00000031 0.00000004 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.82312 2.64968 2.82372 2.64988 2.36717 2.36758 2.92229 2.92315 2.09836 2.09616 2.90051 2.09023 2.09258 2.90021 2.09235 2.09039 2.08864 2.08450 2.08875 2.08409 2.91711 2.91929 2.09410 2.09058 2.91895 2.91957 2.09418 2.09071 2.87176 2.08734 2.09792 2.87130 2.08645 2.09779 2.91718 2.09636 2.09672 2.91724 2.09632 2.09666 2.09026 2.08892 2.09067 2.09025 2.08881 2.09052 2.03339 2.02946 1.95674 1.91033 1.91212 1.91245 1.90791 1.86186 1.94838 1.91565 1.91501 1.90340 1.90367 1.87626 1.94552 1.91673 1.91191 1.90730 1.90433 1.87670 1.93456 1.89966 1.81292 1.93720 1.94978 1.92556 1.93831 1.89693 1.81228 1.93642 1.95040 1.92529 1.95857 1.91111 1.90428 1.91161 1.92094 1.85439 1.96241 1.90977 1.90177 1.91132 1.92032 1.85513 1.97307 1.95098 1.91149 1.89935 1.87080 1.85259 1.96640 1.95214 1.90891 1.90298 1.87117 1.85732 1.96510 1.91201 1.90605 1.91106 1.91104 1.85534 1.96292 1.91300 1.90641 1.91138 1.91132 1.85572 2.14772 1.92835 2.20689 2.14674 1.93291 2.20352 1.93696 1.94508 1.93754 1.88231 1.87780 1.88143 1.93620 1.94498 1.93713 1.88276 1.87814 1.88198 1.53098 -0.60430 -2.65573 -0.00706 3.11315 -1.51609 0.61880 2.66836 -0.03743 3.09782 3.13249 1.01989 -1.03819 -1.02475 -3.13736 1.08775 1.01108 -1.10153 3.12358 3.09577 0.97939 -1.07803 0.97104 -1.14534 3.08043 -1.06358 3.10322 1.04580 3.05224 -1.11769 1.03943 -1.11123 1.00203 -3.12404 0.93315 3.04641 -1.07966 -3.11540 1.05598 -1.10067 -0.99353 -3.10534 1.02119 1.05398 -1.05783 3.06870 3.03733 -1.09550 0.95262 -1.11922 1.03115 3.07926 0.90362 3.05399 -1.18108 3.12538 0.99440 -1.03108 0.99902 -1.13196 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-0.00003 0.00001 0.00000 -0.00006 -0.00002 -0.00002 0.00021 0.00019 0.00020 0.00019 0.00016 0.00017 0.00020 0.00017 0.00018 -0.00020 -0.00026 -0.00021 -0.00018 -0.00024 -0.00019 -0.00022 -0.00028 -0.00023 -0.00015 -0.00014 -0.00015 -0.00015 -0.00014 -0.00015 -0.00014 -0.00013 -0.00014 0.00077 0.00070 0.00071 0.00065 0.00072 0.00065 0.00044 0.00027 0.00046 0.00029 0.00047 0.00029 -0.00018 -0.00021 -0.00020 -0.00015 -0.00017 -0.00017 -0.00016 -0.00018 -0.00018 -0.00009 -0.00009 -0.00010 -0.00009 -0.00008 -0.00010 -0.00009 -0.00009 -0.00010 0.00018 -0.00027 0.00016 -0.00023 0.00005 0.00004 0.00010 0.00007 -0.00002 -0.00002 -0.00007 -0.00004 -0.00002 -0.00011 -0.00002 0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00004 -0.00002 -0.00007 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00005 -0.00006 0.00006 -0.00003 -0.00007 0.00000 0.00011 -0.00006 -0.00004 -0.00004 0.00001 0.00004 0.00009 -0.00003 0.00000 -0.00005 -0.00003 0.00008 0.00004 0.00011 -0.00008 -0.00027 0.00007 0.00005 0.00011 -0.00015 -0.00015 0.00007 0.00008 0.00001 0.00013 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00005 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00011 0.00003 0.00002 0.00014 -0.00012 -0.00005 -0.00006 0.00007 0.00003 0.00013 -0.00011 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00003 0.00006 0.00006 -0.00012 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00149 -0.00159 -0.00154 0.00051 0.00063 -0.00113 -0.00122 -0.00110 0.00075 0.00058 0.00056 0.00061 0.00054 0.00047 0.00052 0.00045 0.00062 0.00066 0.00060 0.00119 0.00125 0.00123 0.00121 0.00126 0.00125 0.00111 0.00117 0.00116 0.00002 0.00003 0.00026 -0.00005 -0.00004 0.00018 0.00009 0.00010 0.00033 0.00071 0.00095 0.00072 0.00067 0.00091 0.00068 0.00075 0.00098 0.00075 -0.00044 -0.00047 -0.00067 -0.00046 -0.00049 -0.00069 -0.00044 -0.00047 -0.00066 -0.00043 -0.00043 -0.00046 -0.00039 -0.00039 -0.00042 -0.00042 -0.00042 -0.00045 -0.00047 -0.00052 -0.00065 -0.00048 -0.00053 -0.00066 -0.00052 -0.00057 -0.00070 -0.00056 -0.00054 -0.00058 -0.00053 -0.00051 -0.00055 -0.00052 -0.00050 -0.00054 0.00081 0.00094 0.00091 0.00104 0.00097 0.00109 0.00062 0.00045 0.00072 0.00055 0.00077 0.00059 -0.00029 -0.00031 -0.00031 -0.00027 -0.00029 -0.00029 -0.00025 -0.00027 -0.00027 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00003 -0.00003 -0.00004 2.82330 2.64941 2.82388 2.64965 2.36722 2.36762 2.92239 2.92322 2.09834 2.09614 2.90044 2.09019 2.09257 2.90010 2.09233 2.09040 2.08863 2.08447 2.08872 2.08409 2.91713 2.91930 2.09410 2.09058 2.91895 2.91957 2.09418 2.09071 2.87168 2.08738 2.09791 2.87123 2.08648 2.09780 2.91719 2.09636 2.09671 2.91725 2.09632 2.09665 2.09025 2.08891 2.09066 2.09024 2.08880 2.09051 2.03334 2.02951 1.95668 1.91039 1.91209 1.91238 1.90791 1.86197 1.94831 1.91561 1.91497 1.90342 1.90370 1.87635 1.94550 1.91673 1.91185 1.90727 1.90441 1.87674 1.93467 1.89957 1.81265 1.93727 1.94983 1.92567 1.93816 1.89678 1.81235 1.93651 1.95041 1.92542 1.95853 1.91110 1.90430 1.91162 1.92094 1.85441 1.96245 1.90973 1.90177 1.91131 1.92034 1.85512 1.97311 1.95087 1.91152 1.89937 1.87094 1.85247 1.96635 1.95208 1.90898 1.90301 1.87130 1.85722 1.96510 1.91202 1.90603 1.91106 1.91103 1.85537 1.96288 1.91301 1.90642 1.91138 1.91132 1.85574 2.14772 1.92838 2.20686 2.14680 1.93297 2.20340 1.93694 1.94506 1.93754 1.88231 1.87782 1.88144 1.93619 1.94496 1.93710 1.88277 1.87817 1.88200 1.52948 -0.60589 -2.65727 -0.00654 3.11378 -1.51722 0.61758 2.66725 -0.03668 3.09840 3.13305 1.02050 -1.03765 -1.02428 -3.13684 1.08820 1.01169 -1.10086 3.12418 3.09696 0.98063 -1.07680 0.97225 -1.14408 3.08167 -1.06247 3.10439 1.04696 3.05227 -1.11765 1.03969 -1.11128 1.00198 -3.12386 0.93324 3.04651 -1.07933 -3.11469 1.05693 -1.09996 -0.99286 -3.10443 1.02187 1.05472 -1.05685 3.06945 3.03688 -1.09597 0.95195 -1.11968 1.03065 3.07858 0.90318 3.05352 -1.18175 3.12496 0.99397 -1.03154 0.99863 -1.13235 3.12533 -1.03401 3.11819 1.09268 3.02065 -1.11156 0.94134 -1.13465 1.01632 3.06923 0.88689 3.03786 -1.19242 3.12503 0.99443 -1.03230 0.99804 -1.13256 3.12389 -1.03494 3.11765 1.09091 2.69361 -0.47015 0.51504 -2.64872 -1.48143 1.63800 2.61852 -0.52984 0.44045 -2.70791 -1.56356 1.57126 1.03541 3.13360 -1.05210 -3.11624 -1.01805 1.07943 -1.08845 1.00974 3.10723 1.03581 3.13401 -1.05134 -3.11585 -1.01765 1.08018 -1.08725 1.01094 3.10877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000009 0.004527 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.113661e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 8 16 9 17 16 17 6 7 20 21 8 22 23 9 24 25 26 27 28 29 12 14 30 31 13 15 32 33 16 34 35 17 36 37 18 38 39 19 40 41 42 43 44 45 46 47 1.4939 1.4022 1.4942 1.4023 1.2527 1.2529 1.5464 1.5469 1.1104 1.1092 1.5349 1.1061 1.1073 1.5347 1.1072 1.1062 1.1053 1.1031 1.1053 1.1029 1.5437 1.5448 1.1082 1.1063 1.5446 1.545 1.1082 1.1064 1.5197 1.1046 1.1102 1.5194 1.1041 1.1101 1.5437 1.1093 1.1095 1.5437 1.1093 1.1095 1.1061 1.1054 1.1063 1.1061 1.1053 1.1063 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 8 9 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 1 1 1 6 6 26 2 2 2 7 7 28 12 12 12 14 14 30 13 13 13 15 15 32 10 10 10 16 16 34 11 11 11 17 17 36 10 10 10 18 18 38 11 11 11 19 19 40 1 1 3 2 2 4 14 14 14 42 42 43 15 15 15 45 45 46 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 18 18 18 18 18 18 19 19 19 19 19 19 16 17 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 3 12 12 4 13 13 42 43 44 43 44 44 45 46 47 46 47 47 116.5047 116.2796 112.1129 109.4541 109.5566 109.5754 109.3149 106.6767 111.6338 109.7585 109.7219 109.0569 109.072 107.5016 111.4704 109.8207 109.5442 109.2804 109.1101 107.5271 110.8424 108.8424 103.8728 110.9936 111.7141 110.3265 111.057 108.686 103.8359 110.949 111.7496 110.3113 112.2181 109.4988 109.1071 109.5272 110.0616 106.2488 112.4377 109.4217 108.9635 109.5103 110.0261 106.2913 113.0484 111.7831 109.5204 108.8247 107.189 106.1456 112.6665 111.8495 109.3724 109.0327 107.21 106.4168 112.5917 109.55 109.2088 109.4958 109.4943 106.3033 112.467 109.6067 109.2292 109.5142 109.5104 106.325 123.0552 110.4863 126.4457 122.999 110.7475 126.2524 110.9794 111.4448 111.013 107.8484 107.5903 107.798 110.9358 111.4392 110.9893 107.8743 107.6096 107.8297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 16 16 16 8 8 17 17 17 9 9 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 14 14 14 30 30 30 31 31 31 12 12 12 30 30 30 31 31 31 15 15 15 32 32 32 33 33 33 13 13 13 32 32 32 33 33 33 10 10 34 34 35 35 11 11 36 36 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 8 8 16 16 9 9 9 17 17 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 26 27 3 12 7 28 29 4 13 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 16 34 35 16 34 35 16 34 35 18 38 39 18 38 39 18 38 39 17 36 37 17 36 37 17 36 37 19 40 41 19 40 41 19 40 41 1 3 1 3 1 3 2 4 2 4 2 4 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 87.7184 -34.6237 -152.1624 -0.4044 178.3701 -86.8656 35.4546 152.8858 -2.1448 177.4921 179.4786 58.4353 -59.4839 -58.714 -179.7573 62.3235 57.9304 -63.1129 178.9679 177.3745 56.1147 -61.7666 55.6365 -65.6233 176.4954 -60.9389 177.8013 59.92 174.8807 -64.0388 59.5551 -63.6686 57.4119 -178.9942 53.4658 174.5463 -61.8599 -178.4991 60.5032 -63.0638 -56.9253 -177.9229 58.5101 60.3884 -60.6093 175.8237 174.0259 -62.7674 54.581 -64.1264 59.0804 176.4288 51.7738 174.9805 -67.671 179.0713 56.975 -59.0765 57.2398 -64.8565 179.0919 -59.2205 178.6832 62.6317 173.0976 -63.658 53.972 -64.9828 58.2615 175.8915 50.8451 174.0895 -68.2805 179.0829 57.0075 -59.1135 57.2136 -64.8617 179.0172 -59.2678 178.6568 62.5358 154.2857 -26.9911 29.457 -151.8198 -84.9355 93.7876 149.9942 -30.3835 25.1944 -155.1833 -89.6295 89.9928 59.3414 179.5596 -60.2634 -178.5317 -58.3135 61.8636 -62.3488 57.8693 178.0464 59.3505 179.5683 -60.2343 -178.5218 -58.304 61.8935 -62.2932 57.9246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 AuxInfo=1/0/N:18,19,14,15,10,11,5,6,7,12,13,8,9,16,17,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:14.3,15.3,16.1,17.1/rA:47OOO1O1CCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;;;s10;s11;s10;s11;s1s3s12;s2s4s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.356034 0.000000 2.262192 7.788068 0.000000 7.809938 2.262232 7.573027 0.000000 3.786150 3.786016 4.475536 4.488176 0.000000 2.430795 4.948658 3.206298 5.438389 1.532220 0.000000 4.948777 2.430720 5.417570 3.222957 1.532315 2.525983 0.000000 1.459335 6.263008 2.719089 6.760015 2.521554 1.526258 3.881797 0.000000 6.262957 1.459269 6.742938 2.718997 2.521387 3.881611 1.526259 5.042851 0.000000 3.609108 9.718183 2.955329 9.637243 6.718081 5.208135 7.421664 4.855984 8.910437 0.000000 10.421142 3.607322 10.338508 2.953804 7.070524 8.028601 5.624383 9.440986 4.858397 12.094432 0.000000 2.335868 9.214888 2.459600 9.386368 5.890725 4.399005 6.829036 3.716221 8.263277 1.532771 11.942710 0.000000 9.188113 2.335681 9.332167 2.459768 5.875983 6.804981 4.380772 8.242631 3.715720 11.003618 1.532757 10.768377 0.000000 4.815410 11.097499 4.430707 11.087026 8.130331 6.603112 8.827622 6.178455 10.329773 1.533959 13.454760 2.531514 12.337846 0.000000 11.627106 4.814138 11.603036 4.429925 8.380445 9.268108 6.887112 10.722917 6.179925 13.151951 1.533944 13.069761 2.531546 14.446759 0.000000 1.380633 8.003417 1.207148 8.101632 4.569384 3.139089 5.585213 2.437889 6.967709 2.499682 10.772627 1.502396 9.641028 3.860644 11.981943 0.000000 8.009065 1.380680 8.082946 1.207134 4.572462 5.590506 3.143436 6.972032 2.437716 9.995696 2.499902 9.677363 1.502354 11.397574 3.860773 8.454790 0.000000 6.090837 11.788460 5.358183 11.577197 9.102380 7.596280 9.627143 7.367607 11.140815 2.527920 13.819508 3.889140 12.791750 1.526525 14.735845 5.026592 11.936222 0.000000 12.873731 6.088819 12.682466 5.356554 9.593915 10.507669 8.138129 11.938444 7.370658 14.304075 2.527902 14.279057 3.889153 15.619207 1.526532 13.155431 5.026780 15.842099 0.000000 4.027225 4.026772 5.156153 5.164182 1.107907 2.175944 2.175969 2.750793 2.750189 7.282810 7.536466 6.286467 6.275436 8.616111 8.799464 5.056440 5.058235 9.698163 10.058137 0.000000 4.145840 4.145640 4.454581 4.461198 1.108951 2.174183 2.174165 2.760251 2.760157 7.032471 7.225822 6.209458 6.201055 8.497615 8.634230 4.773529 4.774746 9.457714 9.729584 1.773070 0.000000 2.752646 5.136762 2.691216 5.176974 2.183346 1.110929 2.773555 2.165732 4.193493 4.767817 7.843006 4.247789 6.730322 6.241887 9.089396 2.948164 5.510111 7.071106 10.257839 3.100851 2.536346 0.000000 2.577041 5.031509 3.736976 5.780358 2.184785 1.108280 2.764318 2.166142 4.182540 5.120849 8.114707 4.357533 6.783184 6.394125 9.229544 3.386494 5.743939 7.377512 10.553450 2.554242 3.100020 1.767824 0.000000 5.031067 2.577456 5.755490 3.758814 2.184499 2.763754 1.108250 4.182285 2.166257 7.369783 5.732549 6.812023 4.331432 8.681926 6.821284 5.736829 3.393308 9.464369 8.183908 2.553989 3.099749 3.100539 2.538277 0.000000 5.136291 2.753246 5.151761 2.716528 2.182856 2.773148 1.110761 4.192899 2.166100 7.143336 5.319058 6.757035 4.225432 8.585086 6.609802 5.503524 2.954705 9.241477 7.778806 3.100414 2.535584 2.556431 3.100923 1.768052 0.000000 2.097576 6.618411 2.484298 6.841425 2.887368 2.201546 4.286954 1.104107 5.313415 5.087606 9.662810 4.013780 8.583748 6.460084 11.022497 2.606254 7.217837 7.607122 12.147084 3.241319 2.681889 2.493241 3.099070 4.816601 4.461712 0.000000 1.994948 6.460251 3.718214 7.264886 2.796948 2.210543 4.225226 1.104489 5.205924 5.600924 9.839950 4.300186 8.580733 6.792768 11.101447 3.245118 7.344867 8.083177 12.359793 2.566639 3.112508 3.113740 2.587502 4.441048 4.776489 1.818324 0.000000 6.618664 2.097558 6.827939 2.473755 2.887361 4.287150 2.201849 5.313544 1.104253 9.229413 4.875151 8.601079 4.022487 10.702306 6.319127 7.214923 2.603362 11.491915 7.339447 3.240651 2.681845 4.462970 4.817227 3.099465 2.493960 5.356861 5.549669 0.000000 6.459929 1.995031 7.250720 3.714058 2.796665 4.224728 2.210557 5.205783 1.104484 9.389997 5.489392 8.598032 4.304995 10.764922 6.714846 7.340990 3.243887 11.679359 7.937218 2.565832 3.112463 4.776776 4.440854 2.587458 3.113959 5.549643 5.132219 1.818211 0.000000 3.736809 9.064265 3.140423 8.968574 6.373721 4.879221 6.871925 4.857333 8.387240 1.107997 11.290649 2.176210 10.200942 2.178915 12.281388 2.770849 9.282227 2.759529 13.442141 7.002906 6.789339 4.352597 4.663864 6.729060 6.530435 5.214893 5.658349 8.767372 8.921562 0.000000 4.017958 9.893606 2.702345 9.578608 6.892530 5.454240 7.603637 5.086967 9.050647 1.110508 12.123664 2.174727 11.133964 2.182555 13.233276 2.697391 10.064944 2.771451 14.303680 7.557550 7.046082 4.861006 5.568097 7.694470 7.213541 5.089138 5.941423 9.243026 9.608775 1.765686 0.000000 10.749859 3.732852 10.690139 3.136671 7.217680 8.327484 5.869347 9.660155 4.863276 12.645875 1.108064 12.400280 2.176111 14.050325 2.178978 11.155166 2.771243 14.486745 2.759656 7.610461 7.253354 8.208315 8.513333 6.116162 5.661861 9.808417 10.000061 4.712117 5.394307 11.904366 12.642630 0.000000 10.282468 4.017053 9.963864 2.701507 7.085004 7.938029 5.678515 9.343816 5.088151 11.721747 1.110476 11.672384 2.174761 13.093564 2.182622 10.496879 2.697443 13.376260 2.771406 7.693819 7.153271 7.605910 8.099612 5.889418 5.168388 9.484757 9.855055 4.972480 5.883422 10.919776 11.665814 1.765605 0.000000 2.379904 9.154739 3.293536 9.569544 5.926586 4.441722 6.823718 3.827722 8.259672 2.191569 11.997550 1.111757 10.734990 2.807681 13.060577 2.158246 9.723772 4.217831 14.340896 6.181696 6.414022 4.491894 4.151503 6.648173 6.880119 4.385709 4.204416 8.726130 8.496720 2.536821 3.106018 12.481025 11.817096 0.000000 2.859197 10.055691 2.960352 10.230348 6.560066 5.141732 7.638872 4.186999 9.013678 2.188393 12.867255 1.112299 11.704135 2.754186 14.038680 2.133426 10.556163 4.185100 15.233635 6.875513 6.770038 5.066611 5.209484 7.694629 7.613788 4.315215 4.637759 9.290203 9.292560 3.104512 2.571706 13.272528 12.594139 1.768762 0.000000 9.492738 2.378056 9.876453 3.292594 6.106048 7.122880 4.661968 8.517974 3.828381 11.531275 2.191517 11.189953 1.111844 12.839031 2.807947 10.082816 2.158103 13.373644 4.217982 6.315116 6.508461 7.211447 7.024047 4.493667 4.759665 8.932247 8.720591 4.275977 4.137721 10.744884 11.740036 2.536340 3.106014 11.066008 12.110870 0.000000 9.023934 2.861671 9.157645 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9.768468 6.077236 4.555625 6.995931 3.931464 8.449346 2.206467 12.260124 1.104575 11.075492 2.862658 13.357921 2.147732 9.980849 4.288253 14.591484 6.421323 6.479469 4.472468 4.387671 6.873981 6.988584 4.444352 4.412477 8.793599 8.726432 2.537834 3.105391 12.768465 11.963063 0.000000 2.841235 10.248872 2.999899 10.348105 6.616929 5.220061 7.758274 4.189618 9.114114 2.181894 13.034585 1.110174 11.952915 2.765767 14.239222 2.130502 10.729670 4.219277 15.382862 6.944403 6.752356 5.132416 5.380344 7.857617 7.735343 4.309072 4.647149 9.266477 9.399545 3.096266 2.557359 13.454584 12.655007 1.770472 0.000000 9.805057 2.445090 10.070757 3.300115 6.271442 7.330361 4.804950 8.734228 3.928351 12.060115 2.207801 11.577462 1.104101 13.450341 2.875574 10.362703 2.149847 14.101737 4.297588 6.563666 6.565629 7.327781 7.332211 4.789052 4.771167 8.998728 8.989142 4.333159 4.314122 11.376372 12.199244 2.533157 3.104455 11.485301 12.423811 0.000000 9.269972 2.885012 9.280459 2.974325 6.107656 6.885248 4.585598 8.366927 4.216324 11.049450 2.180783 10.763851 1.110104 12.407831 2.763962 9.632872 2.130516 12.911740 4.217629 6.662360 6.408761 6.636098 6.889756 4.554223 4.182083 8.620613 8.818234 4.613249 4.924351 10.271850 11.173088 3.094687 2.558182 10.706360 11.690644 1.773182 0.000000 5.003560 11.594930 4.979003 11.698788 8.481272 6.942718 9.239089 6.444935 10.743583 2.182671 14.052313 2.784853 12.951933 1.109345 15.035741 4.233716 11.973347 2.180992 16.209140 8.950154 8.821561 6.600722 6.773498 9.090886 9.034092 6.789900 7.017626 11.067201 11.136041 2.546305 3.100687 14.673737 13.651764 2.633720 3.059668 13.454488 12.440871 0.000000 5.162250 12.166098 4.717974 12.073920 8.789642 7.320827 9.737955 6.540684 11.176306 2.178397 14.619172 2.796254 13.603510 1.109535 15.712091 4.177813 12.497007 2.181115 16.807592 9.253356 8.928806 6.982476 7.393198 9.774365 9.526788 6.625945 7.112219 11.341809 11.579122 3.094605 2.533335 15.157892 14.145391 3.205721 2.537431 14.161458 13.195570 1.775605 0.000000 12.192692 5.005432 12.194378 4.987257 8.752796 9.744184 7.276163 11.172805 6.449249 14.080434 2.183520 13.783226 2.790962 15.452521 1.109325 12.601067 4.240417 15.924615 2.181241 9.142432 8.935073 9.577812 9.778696 7.298708 7.021450 11.359718 11.521921 6.648567 6.906354 13.307952 14.157577 2.547079 3.101034 13.736706 14.682958 2.651045 3.056949 15.497151 16.233068 0.000000 11.672425 5.182754 11.444419 4.692153 8.542860 9.325020 7.055904 10.787928 6.550217 13.137439 2.178770 13.015927 2.801776 14.471377 1.109503 11.909879 4.174116 14.802968 2.181325 9.122721 8.713089 8.970512 9.377553 7.089527 6.556083 10.951219 11.290103 6.738572 7.230461 12.298511 13.187130 3.094752 2.532627 13.010871 13.969889 3.223029 2.537658 14.551637 15.307209 1.775815 0.000000 6.532641 12.505534 5.290008 12.016559 9.558747 8.159898 10.258054 7.708546 11.693646 2.831205 14.385194 4.271015 13.553474 2.197548 15.377005 5.262594 12.561819 1.106117 16.331975 10.260563 9.591479 7.498687 8.340668 10.372775 9.777711 7.642102 8.530559 11.776757 12.302734 3.144457 2.627237 15.013738 13.767040 4.849344 4.465371 14.260935 13.053684 3.107332 2.548349 16.028790 14.879050 0.000000 7.127157 13.382125 6.407013 13.139813 10.420075 8.928983 11.104533 8.471183 12.597905 3.533549 15.428932 4.760776 14.486749 2.202885 16.358820 6.057672 13.555080 1.105407 17.402799 11.027049 10.608970 8.381554 8.907786 11.059758 10.714219 8.597699 9.173821 12.810033 13.124697 3.813703 3.829465 16.100896 14.890064 4.987328 4.893237 15.115530 13.921749 2.528898 2.526169 16.938918 15.807368 1.787439 0.000000 6.411345 11.954013 5.531099 11.644769 9.280216 7.826112 9.789327 7.631797 11.284794 2.839039 13.812828 4.266746 12.902710 2.198139 14.688612 5.311991 12.045073 1.106337 15.719443 9.991733 9.497257 7.148831 7.798620 9.733659 9.302374 7.790566 8.455540 11.517617 11.890221 2.609933 3.185888 14.529351 13.264042 4.492080 4.785075 13.561934 12.292944 2.545714 3.107889 15.285890 14.103389 1.785251 1.787043 0.000000 12.912090 6.514198 12.341659 5.267672 9.685595 10.588120 8.360159 11.923041 7.680612 14.272484 2.828357 14.223016 4.270595 15.672038 2.197020 13.015036 5.247913 15.926700 1.106114 10.316089 9.571447 10.162378 10.874396 8.687752 7.774306 11.860949 12.476091 7.502915 8.426905 13.502214 14.134325 3.140987 2.623242 14.393601 15.113464 4.855230 4.463577 15.911834 16.446113 3.107120 2.547589 15.835273 16.972686 15.284182 0.000000 13.941460 7.120209 13.590686 6.396422 10.632574 11.556877 9.206047 12.960805 8.459211 15.428443 3.532274 15.326055 4.764447 16.794833 2.202797 14.154976 6.052731 17.081807 1.105349 11.162025 10.657765 11.216765 11.704808 9.361913 8.741580 13.016062 13.436886 8.451510 9.064629 14.615918 15.388637 3.811246 3.827235 15.389505 16.247203 5.001086 4.892361 16.939298 17.606363 2.529026 2.526662 17.077826 18.103308 16.392803 1.787685 0.000000 13.390889 6.377154 13.048233 5.538692 9.876739 10.965180 8.551956 12.278682 7.598692 15.153210 2.836179 14.935985 4.266592 16.590521 2.197806 13.657905 5.305398 16.982968 1.106257 10.338077 9.780048 10.709169 11.227637 8.863603 8.176745 12.245977 12.691844 7.426925 8.153295 14.435884 15.052506 2.605608 3.182881 15.059947 15.782511 4.496327 4.781607 16.788632 17.319427 2.545811 3.107768 16.929302 18.039916 16.390319 1.785405 1.787293 0.000000 0.6020613 0.0696494 0.0642361 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= 224 224 224 224 224 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72114 LenC2= 10092 LenP2D= 30779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.73D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 221 221 221 221 221 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -887.610720651374 -887.624743127460 -0.014022476086 -887.961012321114 -0.336269193654 -886.794554377443 1.166457943670 -888.028572302794 -1.234017925351 -888.147583813928 -0.119011511134 -888.149505818547 -0.001922004619 -888.149609276792 -0.000103458246 -888.149621982298 -0.000012705505 -888.149468494434 0.000153487864 -888.149468737285 -0.000000242851 -888.149468728796 0.000000008489 -888.149468799868 -0.000000071072 -888.149468819199 -0.000000019331 -888.149468819394 -0.000000000195 -888.149468819439 -0.000000000045 -888.149468819461 -0.000000000023 -888.149468819 17 8.845593197794e+02 -4.778010965953e+03 1.652514358691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255403. IVT= 203144 IEndB= 203144 NGot= 939524096 MDV= 477803182 LenX= 477803182 LenY= 477742225 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03610145e-02 -4.78085624e-01 -1.05766351e+00 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 8 8 8 8 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 -0.009637526 -0.006726823 -0.018451399 0.009648099 -0.007671374 -0.018016690 0.019858799 0.025057896 0.063135598 -0.016369131 0.030341756 0.061752996 -0.000000014 -0.000122926 0.001775024 0.000615407 0.000705642 0.003733460 -0.000815389 0.001101246 0.003506486 -0.000215908 0.000469291 -0.004586296 0.000070330 0.000020373 -0.004580865 -0.003124613 0.002216576 0.003447615 -0.000726639 -0.002427333 0.004282496 -0.006609992 -0.005439092 -0.000092302 0.006608420 -0.005503226 -0.000078672 -0.000228455 -0.000481256 -0.000600529 0.000488121 -0.000310376 -0.000520205 -0.020201497 -0.019134258 -0.053006074 0.014035304 -0.028035746 -0.050917570 -0.004850540 -0.003760436 0.001794424 0.005083034 -0.003389298 0.001785042 -0.000019336 -0.000615151 -0.001402441 -0.000046925 0.000129178 0.000579699 0.000390741 0.002744106 -0.002295776 0.000044985 0.002063893 -0.003089462 0.000563024 0.001976621 -0.003014512 0.000283928 0.002729104 -0.002138554 0.003244194 0.001357505 0.000527958 0.006910344 0.002762564 0.001423451 -0.002853019 0.001722051 0.000297857 -0.006396640 0.003898650 0.001060314 -0.000212734 -0.000942424 -0.001241995 -0.000944338 -0.000603551 -0.002135703 0.000642445 -0.000383619 -0.001335786 0.000341743 -0.001249480 -0.001972679 0.002573666 0.003937189 0.004059996 0.001185575 -0.000717170 0.002679071 -0.003621925 0.002727003 0.004346982 0.000808702 0.001814756 0.002210874 0.000827254 -0.000376757 -0.000876948 0.000184528 0.001535439 0.000187385 0.000039157 0.000640924 -0.001079611 -0.001469067 -0.000109519 0.000493379 0.000155166 0.004176253 0.004723942 -0.005647786 -0.003607407 0.000071337 0.005212859 -0.004040386 -0.000129398 -0.003185021 0.000474938 0.005435067 0.004802370 -0.004651593 0.000345919 0.002558299 0.005696245 -0.002092901 0.063135598 0.011623683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -888.164686207027 -888.164715237464 -0.000029030438 -888.164715326628 -0.000000089163 -888.164715325138 0.000000001490 -888.164715429919 -0.000000104781 -888.164715433985 -0.000000004067 -888.164715434084 -0.000000000099 -888.164715434093 -0.000000000009 -888.164715434 8 8.836879638690e+02 -4.731209917236e+03 1.629663335622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255403. IVT= 203144 IEndB= 203144 NGot= 939524096 MDV= 477803182 LenX= 477803182 LenY= 477742225 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801402 -18.801114 -18.756921 -18.756736 -10.024444 -10.024310 -9.952343 -9.952175 -9.910037 -9.909793 -9.906474 -9.901901 -9.901527 -9.893044 -9.892997 -9.892716 -9.892607 -9.880833 -9.880708 -1.001485 -1.001427 -0.925202 -0.925081 -0.742440 -0.730458 -0.726478 -0.699987 -0.678236 -0.667261 -0.633020 -0.598764 -0.580063 -0.560166 -0.533291 -0.520984 -0.519668 -0.494181 -0.490430 -0.452706 -0.445595 -0.432189 -0.431196 -0.422665 -0.415860 -0.407683 -0.401107 -0.396509 -0.387194 -0.381771 -0.373909 -0.372134 -0.361550 -0.360731 -0.351688 -0.343620 -0.337730 -0.332591 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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 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 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AuxInfo=1/0/N:18,19,14,15,10,11,5,6,7,12,13,8,9,16,17,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:14.3,15.3,16.1,17.1/rA:47OOO1O1CCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;;;s10;s11;s10;s11;s1s3s12;s2s4s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000243688 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:18,19,14,15,10,11,5,6,7,12,13,8,9,16,17,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:14.3,15.3,16.1,17.1/rA:47OOO1O1CCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;;;s10;s11;s10;s11;s1s3s12;s2s4s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9678.inp" -scrdir="/scratch/" chk=000243688-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 000243688 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 16 16 16 16 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000239 0.000052 0.066541 0.025151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.910500e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1329.6938899703 246 568 246 75 75 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 47 47 47 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 0 244.15809999999988 AuxInfo=1/0/N:18,19,14,15,10,11,5,6,7,12,13,8,9,16,17,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:14.3,15.3,16.1,17.1/rA:47OOO1O1CCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;;;s10;s11;s10;s11;s1s3s12;s2s4s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.552447 0.000000 2.334786 7.941593 0.000000 7.935896 2.334445 7.626993 0.000000 3.868454 3.871440 4.545147 4.497258 0.000000 2.493874 5.062247 3.368457 5.558506 1.546410 0.000000 5.058699 2.497216 5.561431 3.369983 1.546864 2.566144 0.000000 1.493932 6.384074 2.767043 6.788387 2.548998 1.534885 3.929285 0.000000 6.376850 1.494249 6.846522 2.761705 2.546771 3.926880 1.534726 5.095489 0.000000 3.733863 10.127591 2.951044 9.960124 6.945142 5.480801 7.755638 4.980024 9.213081 0.000000 10.606024 3.715890 10.386343 2.953301 7.148254 8.173532 5.768891 9.532003 4.962009 12.460524 0.000000 2.401441 9.486171 2.477955 9.576325 6.025396 4.549111 7.021652 3.792410 8.444308 1.543667 12.178157 0.000000 9.435314 2.405101 9.465840 2.475832 5.984778 6.977135 4.515676 8.390928 3.793244 11.467462 1.544642 11.087446 0.000000 4.943435 11.557083 4.445053 11.458429 8.378928 6.878524 9.186262 6.314064 10.664883 1.544821 13.896100 2.563755 12.878958 0.000000 11.846420 4.942458 11.650728 4.438468 8.491147 9.431184 7.040078 10.848529 6.309659 13.542509 1.544971 13.332500 2.567986 14.927447 0.000000 1.402152 8.195412 1.252653 8.218104 4.646335 3.255026 5.722370 2.463227 7.085743 2.555221 10.916452 1.519669 9.860068 3.923277 12.143636 0.000000 8.181942 1.402254 8.188463 1.252869 4.616360 5.711876 3.247397 7.051352 2.460591 10.386729 2.550188 9.924932 1.519425 11.845552 3.921475 8.618995 0.000000 6.262513 12.358356 5.385667 12.060541 9.421494 7.953642 10.090925 7.544749 11.572910 2.569389 14.375933 3.943784 13.453837 1.543706 15.330904 5.122916 12.502276 0.000000 13.059329 6.246321 12.681913 5.377840 9.696115 10.665988 8.311435 12.034878 7.524419 14.631393 2.567671 14.490744 3.945765 16.031993 1.543736 13.274827 5.115681 16.362349 0.000000 4.136067 4.142958 5.223171 5.156273 1.110403 2.183615 2.185583 2.782300 2.757023 7.553836 7.664861 6.465000 6.449239 8.919859 8.997288 5.149193 5.119770 10.072210 10.232349 0.000000 4.186536 4.181747 4.409245 4.312498 1.109239 2.184073 2.181345 2.777186 2.794866 7.097790 7.153455 6.242613 6.174473 8.584160 8.585983 4.762679 4.701715 9.580179 9.664771 1.780543 0.000000 2.764151 5.208014 2.881119 5.312436 2.184336 1.106101 2.799765 2.165174 4.237311 4.977357 7.930172 4.330678 6.827772 6.442116 9.157095 3.038903 5.604876 7.357239 10.337028 3.099112 2.538435 0.000000 2.683529 5.181658 4.018355 6.023457 2.184795 1.107348 2.808048 2.166295 4.215024 5.610869 8.401313 4.645315 7.084238 6.884943 9.551464 3.614178 5.965986 7.990747 10.877034 2.532321 3.099739 1.785042 0.000000 5.150159 2.717734 5.958558 4.063367 2.186372 2.783093 1.107222 4.217766 2.168756 7.823816 6.060133 7.069047 4.651402 9.168054 7.171344 5.919735 3.649881 10.091167 8.552329 2.558121 3.098443 3.101477 2.568367 0.000000 5.231316 2.742226 5.302847 2.884704 2.182041 2.823370 1.106188 4.236780 2.165787 7.448813 5.376427 6.922011 4.246801 8.908072 6.635272 5.634780 3.006449 9.670947 7.846490 3.098038 2.510864 2.604290 3.181852 1.785302 0.000000 2.126026 6.635240 2.434692 6.710505 2.843827 2.189297 4.268289 1.105259 5.292216 5.086791 9.577858 4.032540 8.570436 6.481526 10.960389 2.577244 7.155503 7.636493 12.046578 3.194907 2.619614 2.499808 3.092999 4.795288 4.443688 0.000000 2.058841 6.595117 3.753410 7.277099 2.817694 2.196687 4.260677 1.103069 5.246437 5.766981 9.964026 4.422012 8.768437 6.981297 11.288187 3.283586 7.430134 8.311039 12.508975 2.595326 3.136812 3.097547 2.538912 4.461397 4.806292 1.812559 0.000000 6.623120 2.124337 6.811501 2.421718 2.811584 4.261474 2.188638 5.259092 1.105319 9.383432 4.927655 8.653855 4.044540 10.881772 6.396529 7.215479 2.574780 11.757778 7.444112 3.110245 2.604210 4.476848 4.790681 3.095717 2.520438 5.223540 5.464080 0.000000 6.587785 2.058456 7.366843 3.746034 2.843151 4.259586 2.196825 5.275667 1.102852 9.710679 5.642379 8.799824 4.438153 11.121330 6.922655 7.470604 3.283798 12.130549 8.160376 2.600290 3.211442 4.806982 4.422411 2.520824 3.097247 5.563178 5.194339 1.812262 0.000000 3.919706 9.577697 3.124593 9.394213 6.693045 5.232748 7.302412 5.050487 8.793125 1.108151 11.755072 2.180108 10.765415 2.181487 12.763293 2.839784 9.777331 2.793298 13.860272 7.391829 6.922466 4.595298 5.280483 7.305999 6.904123 5.250344 5.921042 9.022098 9.356374 0.000000 4.096895 10.253276 2.682046 9.856029 7.065023 5.709274 7.913240 5.151427 9.305801 1.106290 12.427694 2.173659 11.538673 2.186970 13.555300 2.737327 10.408131 2.816451 14.559607 7.737582 7.046054 5.118889 6.037532 8.128386 7.531211 5.018852 6.008504 9.347450 9.865102 1.771421 0.000000 10.961794 3.875479 10.776684 3.156746 7.336524 8.508577 6.056134 9.785507 5.015961 13.021703 1.108194 12.656322 2.180000 14.491372 2.181433 11.328056 2.839385 15.034172 2.790607 7.753517 7.248980 8.356802 8.803722 6.445467 5.791169 9.771736 10.141769 4.836188 5.580860 12.382661 12.951810 0.000000 10.360163 4.079067 9.906732 2.660035 7.065289 8.004486 5.767590 9.324917 5.125268 11.979480 1.106353 11.797801 2.172698 13.423127 2.186695 10.536793 2.721508 13.825353 2.814089 7.709511 6.958961 7.634502 8.331704 6.181250 5.197414 9.278714 9.857566 4.945978 5.956112 11.273896 11.870060 1.771999 0.000000 2.455337 9.436000 3.291099 9.768468 6.077235 4.555625 6.995931 3.931464 8.449346 2.206468 12.260124 1.104576 11.075491 2.862658 13.357921 2.147732 9.980849 4.288253 14.591484 6.421322 6.479469 4.472468 4.387671 6.873981 6.988585 4.444352 4.412478 8.793600 8.726432 2.537834 3.105392 12.768465 11.963063 0.000000 2.841235 10.248872 2.999898 10.348105 6.616929 5.220061 7.758274 4.189618 9.114114 2.181894 13.034585 1.110174 11.952915 2.765767 14.239223 2.130501 10.729669 4.219277 15.382862 6.944403 6.752356 5.132416 5.380344 7.857617 7.735344 4.309072 4.647150 9.266477 9.399545 3.096265 2.557359 13.454583 12.655007 1.770473 0.000000 9.805057 2.445089 10.070757 3.300114 6.271441 7.330361 4.804950 8.734228 3.928350 12.060115 2.207802 11.577462 1.104101 13.450342 2.875575 10.362703 2.149847 14.101738 4.297589 6.563665 6.565629 7.327781 7.332211 4.789052 4.771166 8.998728 8.989141 4.333158 4.314121 11.376373 12.199245 2.533157 3.104455 11.485301 12.423811 0.000000 9.269972 2.885012 9.280460 2.974325 6.107656 6.885249 4.585599 8.366927 4.216324 11.049451 2.180783 10.763851 1.110104 12.407831 2.763962 9.632873 2.130516 12.911741 4.217629 6.662360 6.408762 6.636099 6.889757 4.554223 4.182083 8.620613 8.818234 4.613249 4.924351 10.271850 11.173089 3.094687 2.558182 10.706360 11.690644 1.773183 0.000000 5.003560 11.594930 4.979003 11.698787 8.481271 6.942718 9.239089 6.444935 10.743583 2.182671 14.052313 2.784853 12.951933 1.109344 15.035741 4.233717 11.973346 2.180992 16.209140 8.950154 8.821561 6.600722 6.773497 9.090886 9.034092 6.789900 7.017627 11.067201 11.136041 2.546305 3.100687 14.673736 13.651764 2.633721 3.059669 13.454488 12.440871 0.000000 5.162249 12.166098 4.717974 12.073920 8.789642 7.320826 9.737954 6.540683 11.176306 2.178396 14.619172 2.796254 13.603510 1.109536 15.712092 4.177812 12.497007 2.181116 16.807592 9.253355 8.928806 6.982476 7.393198 9.774364 9.526788 6.625945 7.112219 11.341809 11.579122 3.094605 2.533334 15.157891 14.145391 3.205721 2.537431 14.161458 13.195570 1.775605 0.000000 12.192692 5.005432 12.194379 4.987257 8.752796 9.744184 7.276163 11.172805 6.449249 14.080434 2.183520 13.783226 2.790962 15.452521 1.109324 12.601068 4.240417 15.924616 2.181241 9.142432 8.935073 9.577812 9.778695 7.298708 7.021449 11.359717 11.521921 6.648566 6.906354 13.307952 14.157577 2.547079 3.101033 13.736706 14.682958 2.651045 3.056948 15.497150 16.233067 0.000000 11.672425 5.182754 11.444419 4.692153 8.542860 9.325020 7.055905 10.787928 6.550217 13.137439 2.178770 13.015927 2.801775 14.471378 1.109504 11.909879 4.174116 14.802968 2.181325 9.122721 8.713089 8.970512 9.377553 7.089527 6.556083 10.951219 11.290103 6.738572 7.230461 12.298512 13.187129 3.094752 2.532626 13.010871 13.969889 3.223030 2.537658 14.551637 15.307209 1.775815 0.000000 6.532641 12.505535 5.290008 12.016559 9.558747 8.159897 10.258054 7.708546 11.693646 2.831205 14.385194 4.271016 13.553474 2.197548 15.377005 5.262594 12.561819 1.106117 16.331976 10.260563 9.591479 7.498687 8.340668 10.372775 9.777712 7.642103 8.530560 11.776758 12.302734 3.144457 2.627237 15.013738 13.767041 4.849345 4.465371 14.260936 13.053685 3.107332 2.548350 16.028790 14.879050 0.000000 7.127157 13.382126 6.407013 13.139813 10.420074 8.928982 11.104533 8.471183 12.597905 3.533549 15.428933 4.760776 14.486749 2.202885 16.358821 6.057672 13.555080 1.105406 17.402800 11.027049 10.608970 8.381555 8.907786 11.059758 10.714220 8.597700 9.173821 12.810033 13.124698 3.813703 3.829464 16.100896 14.890065 4.987328 4.893237 15.115530 13.921750 2.528899 2.526169 16.938918 15.807368 1.787438 0.000000 6.411344 11.954013 5.531099 11.644769 9.280215 7.826112 9.789326 7.631796 11.284794 2.839039 13.812828 4.266746 12.902709 2.198138 14.688612 5.311991 12.045072 1.106336 15.719443 9.991733 9.497257 7.148831 7.798620 9.733658 9.302374 7.790566 8.455541 11.517617 11.890221 2.609932 3.185887 14.529350 13.264042 4.492080 4.785075 13.561934 12.292943 2.545713 3.107889 15.285890 14.103388 1.785251 1.787044 0.000000 12.912090 6.514197 12.341659 5.267672 9.685595 10.588120 8.360159 11.923041 7.680611 14.272484 2.828357 14.223015 4.270595 15.672038 2.197021 13.015036 5.247913 15.926700 1.106114 10.316089 9.571446 10.162378 10.874396 8.687752 7.774305 11.860948 12.476090 7.502914 8.426904 13.502214 14.134325 3.140987 2.623241 14.393601 15.113463 4.855230 4.463576 15.911833 16.446113 3.107120 2.547589 15.835273 16.972685 15.284182 0.000000 13.941461 7.120209 13.590687 6.396422 10.632574 11.556878 9.206047 12.960805 8.459211 15.428444 3.532274 15.326055 4.764448 16.794833 2.202798 14.154976 6.052731 17.081808 1.105349 11.162026 10.657766 11.216766 11.704808 9.361914 8.741580 13.016062 13.436887 8.451510 9.064629 14.615919 15.388637 3.811246 3.827235 15.389505 16.247204 5.001087 4.892362 16.939298 17.606364 2.529026 2.526663 17.077827 18.103309 16.392803 1.787685 0.000000 13.390890 6.377154 13.048233 5.538693 9.876740 10.965180 8.551956 12.278682 7.598692 15.153210 2.836179 14.935985 4.266592 16.590522 2.197806 13.657906 5.305399 16.982968 1.106257 10.338077 9.780048 10.709170 11.227638 8.863603 8.176745 12.245977 12.691844 7.426925 8.153294 14.435885 15.052506 2.605609 3.182881 15.059947 15.782511 4.496327 4.781607 16.788632 17.319427 2.545811 3.107768 16.929303 18.039917 16.390320 1.785405 1.787292 0.000000 C15H28O4 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 0 244.15809999999988 AuxInfo=1/0/N:18,19,14,15,10,11,5,6,7,12,13,8,9,16,17,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/CRV:14.3,15.3,16.1,17.1/rA:47OOO1O1CCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s2s7;;;s10;s11;s10;s11;s1s3s12;s2s4s13;s14;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6020613 0.0696494 0.0642361 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72114 LenC2= 10092 LenP2D= 30779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.73D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 221 221 221 221 221 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -887.628730938218 -887.796920283631 -0.168189345413 -887.870438645932 -0.073518362301 -887.200617428992 0.669821216940 -888.116041092882 -0.915423663890 -888.162004728869 -0.045963635987 -888.164659602250 -0.002654873380 -888.164731662777 -0.000072060528 -888.164745521133 -0.000013858355 -888.164673569281 0.000071951852 -888.164671763929 0.000001805352 -888.164673853790 -0.000002089862 -888.164673871262 -0.000000017471 -888.164673876870 -0.000000005608 -888.164673877191 -0.000000000321 -888.164673877197 -0.000000000006 -888.164673877199 -0.000000000002 -888.164673877 17 8.836880738467e+02 -4.731210050498e+03 1.629663412804e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255819. IVT= 203560 IEndB= 203560 NGot= 939524096 MDV= 477802766 LenX= 477802766 LenY= 477741809 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= 30381 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469066080. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.60D+02 3.87D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 5.19D+01 1.82D+00. 141 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.02D-01 2.65D-02. 141 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 3.87D-05 4.03D-04. 57 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.70D-09 2.39D-06. 3 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 5.48D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 624 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.099 -1.829 169.309 -1.717 5.636 146.712 267.314 -3.257 267.715 -0.642 33.455 280.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2707.300S 2018-01-20T13:13:02.000+01:00 -18.80139 -18.80112 -18.75693 -18.75675 -10.02445 -10.02431 -9.95234 -9.95217 -9.91004 -9.90979 -9.90647 -9.90189 -9.90152 -9.89304 -9.89300 -9.89272 -9.89260 -9.88083 -9.88070 -1.00148 -1.00143 -0.92520 -0.92508 -0.74243 -0.73046 -0.72648 -0.69998 -0.67824 -0.66726 -0.63302 -0.59876 -0.58006 -0.56016 -0.53329 -0.52099 -0.51967 -0.49418 -0.49043 -0.45270 -0.44560 -0.43219 -0.43119 -0.42267 -0.41586 -0.40768 -0.40111 -0.39651 -0.38719 -0.38177 -0.37391 -0.37213 -0.36155 -0.36073 -0.35168 -0.34362 -0.33773 -0.33259 -0.32858 -0.31507 -0.30950 -0.30625 -0.30387 -0.30078 -0.29510 -0.29348 -0.29128 -0.28942 -0.28546 -0.28311 -0.27954 -0.27936 -0.25601 -0.24674 -0.22451 -0.22441 -0.04231 -0.04162 0.03970 0.06249 0.07766 0.08381 0.08884 0.08937 0.09292 0.10038 0.10252 0.11921 0.12097 0.12542 0.13135 0.13304 0.13619 0.14186 0.14710 0.14833 0.15453 0.15581 0.15691 0.15840 0.16512 0.17672 0.17848 0.17884 0.17938 0.18251 0.18690 0.18793 0.19154 0.19591 0.19992 0.20075 0.20382 0.20710 0.21492 0.22319 0.22511 0.22627 0.23708 0.23803 0.23936 0.24036 0.24081 0.26687 0.26801 0.27623 0.27692 0.27767 0.27987 0.28242 0.28830 0.29774 0.30384 0.30681 0.31345 0.31870 0.32444 0.32531 0.33099 0.33524 0.34305 0.35371 0.35986 0.38565 0.38782 0.39717 0.40105 0.40805 0.41366 0.42492 0.42977 0.43554 0.43813 0.44369 0.44813 0.45899 0.46696 0.47109 0.47937 0.49701 0.50331 0.50834 0.51973 0.52336 0.53399 0.56362 0.58802 0.61286 0.66916 0.68570 0.69533 0.70083 0.72702 0.75025 0.76298 0.79663 0.82297 0.83472 0.84407 0.84596 0.86727 0.87432 0.87622 0.88802 0.89304 0.91556 0.92448 0.93342 0.97049 0.97592 0.97789 0.97925 0.98734 0.99575 1.00452 1.01203 1.02065 1.02106 1.03099 1.03529 1.07716 1.08012 1.09139 1.09602 1.10501 1.10690 1.11289 1.13534 1.14368 1.14792 1.15801 1.16983 1.19048 1.19629 1.19960 1.20658 1.22052 1.28508 1.28952 1.31924 1.34467 1.43564 1.44442 1.45387 1.67759 1.68712 1.73712 1.74573 22.39614 22.40005 22.47058 22.53272 22.53277 22.53720 22.58932 22.60644 22.60657 22.64969 22.65540 22.65754 22.66455 22.66833 22.66930 41.51409 41.51543 41.54695 41.54764 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 O O O O 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 -0.261646 -0.261156 -0.240920 -0.242098 -0.365588 -0.374719 -0.377059 -0.319261 -0.320235 -0.347306 -0.348628 -0.510461 -0.508960 -0.341869 -0.343032 0.246102 0.246718 -0.691807 -0.691075 0.187496 0.208264 0.237488 0.208758 0.208920 0.236793 0.231361 0.222079 0.231045 0.223960 0.200233 0.223147 0.200547 0.224811 0.242872 0.234609 0.243763 0.230834 0.194045 0.192607 0.194337 0.192928 0.213792 0.216272 0.210972 0.213749 0.216352 0.210966 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 O O O O C C C C C C C C C C C C C C C -0.261646 -0.261156 -0.240920 -0.242098 0.030171 0.071527 0.068653 0.134180 0.134771 0.076074 0.076730 -0.032980 -0.034363 0.044783 0.044234 0.246102 0.246718 -0.050772 -0.050008 0.00000 6.31145301e-02 -5.49029304e-01 -1.05129219e+00 2.20098780e+02 -1.82899802e+00 1.69308947e+02 -1.71714571e+00 5.63568689e+00 1.46712103e+02 -19.0584 -7.7784 -3.6559 -0.5298 -0.0010 -0.0005 0.0013 9.5340 18.0521 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.7429 9.4466 17.4154 18.9957 30.9120 37.7523 51.3806 62.8806 71.8019 78.9101 95.4444 102.5142 109.8937 115.8594 121.1109 123.1722 145.4976 204.8001 228.1196 232.0603 258.2198 260.0034 275.0045 283.3734 308.6834 324.2320 368.1084 419.0261 440.8672 475.1711 520.2200 578.5639 592.3767 661.3258 664.3123 727.7016 728.4441 745.8585 771.7111 787.9523 790.5160 812.4022 827.8207 855.4480 902.9921 903.7196 920.3637 920.8775 933.4623 937.3474 971.0802 1020.3093 1031.0267 1034.9216 1038.0538 1074.0250 1078.0051 1079.1979 1086.2737 1089.3515 1097.0558 1107.6205 1108.0000 1141.1831 1146.0707 1158.7998 1190.3125 1207.6048 1208.1065 1239.3562 1252.1406 1257.1141 1259.7751 1275.2606 1277.1693 1284.2130 1288.5386 1290.4219 1294.4204 1294.8672 1305.6689 1328.9262 1332.8682 1353.5786 1356.1921 1360.2887 1371.2835 1376.5491 1390.2592 1390.8578 1442.2748 1443.4985 1452.2584 1453.7038 1467.9199 1468.5100 1470.3897 1474.6512 1476.1931 1477.0727 1477.2452 1477.5794 1487.8819 1488.1617 1488.7676 1640.4995 1642.3390 2960.1141 2962.5650 2963.5421 2974.1132 2974.9553 2976.0070 2977.0849 2989.5295 2989.7872 2991.0006 2994.3662 3007.0830 3008.1723 3008.4839 3018.3594 3019.2070 3042.0215 3044.1302 3048.3096 3059.2496 3064.4085 3067.3939 3072.7467 3074.1642 3074.2412 3075.0476 3097.5347 3099.2601 2.8300 3.3744 5.3374 4.8476 2.4312 2.9542 2.7455 2.6812 2.6684 2.6164 2.8624 2.4666 2.0811 2.6257 3.4461 2.0853 3.3996 4.7164 1.1302 1.1445 2.9893 2.8978 3.9171 3.9590 4.8195 3.9854 3.6034 3.0708 3.2857 3.4059 3.8649 3.2524 3.6416 4.1144 4.0573 1.1060 1.1038 1.0709 1.1911 1.2830 1.2983 2.7005 4.3760 1.6408 1.7808 1.7930 1.3554 1.3216 4.2047 5.9602 1.3179 4.7009 3.6489 3.7141 4.1216 2.3685 2.0168 1.9848 2.7472 2.3940 2.8345 2.1475 2.0319 2.5740 2.6068 1.8837 1.3665 1.4394 1.4439 1.2389 1.2714 1.3462 1.3571 1.2082 1.2113 1.0572 1.0737 1.0671 1.1398 1.1374 1.2538 1.4929 1.5203 1.4483 1.5950 1.6565 1.4477 1.3889 1.2158 1.2201 1.0871 1.0868 1.0921 1.0942 1.0668 1.0663 1.0663 1.0911 1.0637 1.0616 1.0458 1.0448 1.0826 1.0999 1.0847 9.2155 9.2217 1.0592 1.0591 1.0589 1.0385 1.0372 1.0632 1.0640 1.0621 1.0617 1.0596 1.0622 1.0986 1.0986 1.0964 1.0576 1.0575 1.0974 1.0983 1.1028 1.1039 1.0991 1.0988 1.1001 1.1000 1.0999 1.1000 1.1087 1.1082 0.0005 0.0002 0.0010 0.0010 0.0014 0.0025 0.0043 0.0062 0.0081 0.0096 0.0154 0.0153 0.0148 0.0208 0.0298 0.0186 0.0424 0.1166 0.0347 0.0363 0.1174 0.1154 0.1745 0.1873 0.2706 0.2469 0.2877 0.3177 0.3763 0.4531 0.6163 0.6414 0.7529 1.0602 1.0550 0.3451 0.3451 0.3510 0.4179 0.4693 0.4780 1.0501 1.7669 0.7075 0.8555 0.8628 0.6764 0.6603 2.1586 3.0854 0.7322 2.8833 2.2853 2.3438 2.6167 1.6097 1.3809 1.3620 1.9099 1.6738 2.0099 1.5523 1.4697 1.9750 2.0173 1.4903 1.1407 1.2368 1.2417 1.1212 1.1745 1.2535 1.2690 1.1577 1.1641 1.0273 1.0504 1.0469 1.1252 1.1236 1.2593 1.5534 1.5914 1.5634 1.7285 1.8060 1.6039 1.5506 1.3845 1.3906 1.3323 1.3342 1.3570 1.3624 1.3543 1.3549 1.3583 1.3979 1.3657 1.3647 1.3446 1.3439 1.4121 1.4352 1.4164 14.6124 14.6551 5.4683 5.4770 5.4795 5.4123 5.4086 5.5482 5.5564 5.5925 5.5915 5.5850 5.6112 5.8530 5.8574 5.8470 5.6769 5.6797 5.9832 5.9966 6.0373 6.0870 6.0812 6.0914 6.1199 6.1246 6.1245 6.1282 6.2675 6.2715 0.0232 0.1793 0.6804 1.0414 0.3758 1.1169 0.1123 0.5612 0.5172 1.0134 0.5071 0.7713 0.2854 1.2874 1.4077 0.3808 1.9393 2.9894 0.0406 0.0938 4.8260 3.2309 1.4724 6.1491 8.3066 23.6998 6.7870 0.7075 5.0052 2.7404 1.6534 2.7645 8.4930 7.0900 5.3598 13.5732 12.8694 10.0391 1.7592 0.4682 0.5512 10.3420 1.6060 2.9194 15.1970 9.0313 10.0031 3.4195 59.7572 22.4592 3.5166 9.3925 7.3013 52.8462 17.4058 6.6809 25.6829 23.2099 95.2549 115.8092 15.8310 2.6552 1.8631 267.4999 172.4446 16.4618 8.1695 8.1441 6.6705 17.6721 1.1589 48.2133 43.7279 10.4853 10.9464 0.0586 0.5996 0.6923 2.3872 2.3365 0.5811 42.5919 38.0021 0.4075 6.2687 5.7083 1.0885 1.1355 14.3766 14.8110 20.4975 18.3163 6.0505 12.8443 0.8746 1.0197 0.4380 0.0633 4.7214 3.6290 11.4138 11.8768 20.5827 20.9977 22.0818 43.7338 238.4896 25.3113 31.8973 30.9142 33.4027 34.1054 0.4940 0.3669 43.4837 44.3953 0.4461 25.7320 11.9468 11.0650 12.1512 3.1754 94.0682 3.5834 5.9748 0.3745 29.2404 1.8759 0.8201 80.8809 72.1988 72.3166 87.0019 3.2484 56.9737 8 8 8 8 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 0.01 -0.03 0.05 0.02 0.09 -0.04 0.00 0.01 0.01 0.02 0.06 -0.02 0.00 0.03 0.00 0.02 0.00 0.02 0.02 0.05 -0.01 0.00 0.00 0.04 0.00 0.06 -0.04 0.01 -0.03 -0.03 -0.05 -0.07 -0.01 0.03 -0.05 0.04 0.05 0.12 -0.02 0.02 -0.05 -0.01 -0.04 -0.01 0.04 0.01 -0.02 0.03 0.03 0.09 -0.03 0.01 -0.03 -0.08 -0.15 -0.22 0.05 -0.01 0.03 0.01 -0.01 0.03 0.00 0.03 0.01 0.00 0.03 -0.01 0.02 0.04 0.05 -0.01 0.03 0.04 -0.01 -0.02 0.01 0.04 -0.01 -0.01 0.06 -0.01 0.05 -0.04 -0.01 0.07 -0.05 0.02 -0.06 -0.09 -0.03 0.03 -0.04 -0.05 -0.18 -0.16 -0.13 -0.14 0.12 0.06 -0.11 0.06 0.02 -0.01 0.10 0.13 0.19 -0.15 0.04 0.24 0.12 0.06 -0.11 0.01 0.01 -0.02 0.05 0.05 0.07 -0.10 -0.05 0.10 0.20 -0.03 0.03 -0.10 0.01 -0.05 -0.07 0.02 -0.07 -0.14 -0.24 -0.30 0.19 -0.14 -0.18 0.09 -0.14 -0.33 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