Gaussian 09 GINC-KIMIK2025 CBGUSER 000200322 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1665999999999 0 1 AuxInfo=1/0/N:13,10,17,9,11,12,14,15,6,4,7,5,8,16,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:40ONCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s11;s12;s1s14s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1505.inp" -scrdir="/scratch/" chk=000200322.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 000200322 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 17 17 17 16 17 5 7 10 4 5 6 8 7 18 19 20 21 9 22 23 24 25 11 12 13 26 27 28 29 30 14 31 15 32 33 34 35 16 36 16 37 38 39 40 1.3794 1.447 1.498 1.5025 1.4928 1.5597 1.5611 1.5502 1.5185 1.5434 1.0999 1.1039 1.1045 1.112 1.5339 1.1062 1.1116 1.1114 1.1044 1.4027 1.4078 1.5269 1.1086 1.1091 1.1006 1.1015 1.1041 1.3984 1.0904 1.3905 1.0905 1.0955 1.096 1.096 1.3988 1.0839 1.4091 1.0873 1.0979 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 7 4 4 4 5 5 6 3 3 3 7 7 18 2 2 2 3 3 20 3 3 3 9 9 22 2 2 2 4 4 24 3 3 11 6 6 6 13 13 26 2 2 2 28 28 29 8 8 14 8 8 15 9 9 9 33 33 34 11 11 16 12 12 16 1 1 14 1 1 1 38 38 39 1 2 2 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 7 10 10 5 6 8 6 8 8 7 18 19 18 19 19 3 20 21 20 21 21 9 22 23 22 23 23 4 24 25 24 25 25 11 12 12 13 26 27 26 27 27 28 29 30 29 30 30 14 31 31 15 32 32 33 34 35 34 35 35 16 36 36 16 37 37 14 15 15 38 39 40 39 40 40 117.777 105.0103 111.8689 111.9305 102.4134 109.7478 111.3377 110.4926 113.6389 109.0495 106.7997 111.8049 110.6181 111.4314 109.9413 106.2894 108.3277 112.0559 105.979 112.3476 110.6704 107.283 113.4715 109.4697 108.7539 109.3591 109.5695 105.941 108.8334 106.2173 112.35 110.6824 111.8372 106.7681 119.5292 121.8188 118.6168 111.671 109.9157 109.7676 109.7881 109.7572 105.7713 109.1181 108.6952 114.5489 107.0959 108.7662 108.3613 121.5463 119.8998 118.5535 121.1731 120.2898 118.5368 111.7679 111.5956 111.0761 107.4436 107.4188 107.3061 118.3928 119.9193 121.6878 118.7778 121.6853 119.5369 125.7682 112.7486 121.4828 101.7929 110.3651 110.3592 110.9612 110.9739 111.9513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 6 6 3 3 3 18 18 18 19 19 19 3 3 3 22 22 22 23 23 23 3 3 12 12 3 3 11 11 6 6 6 26 26 26 27 27 27 8 8 31 31 8 8 32 32 11 11 36 36 12 12 37 37 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 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 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 14 15 38 39 40 3 20 21 3 20 21 4 24 25 4 24 25 28 29 30 28 29 30 7 18 19 7 18 19 7 18 19 2 20 21 2 20 21 2 20 21 9 22 23 9 22 23 9 22 23 11 12 11 12 11 12 2 24 25 2 24 25 2 24 25 13 26 27 13 26 27 13 26 27 14 31 14 31 15 32 15 32 33 34 35 33 34 35 33 34 35 16 36 16 36 16 37 16 37 1 15 1 15 1 14 1 14 0.3941 -179.8486 179.7923 61.9322 -62.3355 -29.3051 -153.8033 89.4882 92.3148 -32.1834 -148.8919 18.1662 -101.0321 142.5803 -103.4134 137.3882 21.0006 -178.2625 65.2655 -56.0777 -60.7177 -177.1897 61.467 -16.3821 -138.5144 103.237 100.9975 -21.1348 -139.3833 -138.1695 99.6983 -18.5503 28.4059 152.7303 -87.3744 -88.4408 35.8836 155.7789 148.6073 -87.0683 32.827 -179.1078 58.425 -56.8947 -66.8983 170.6346 55.3148 58.6867 -63.7804 -179.1002 -47.0591 135.1297 -162.0772 20.1116 74.1825 -103.6287 -0.5411 115.8291 -125.2573 121.8256 -121.8042 -2.8905 -120.5963 -4.2261 114.6875 176.3874 54.2852 -61.6526 -61.0843 176.8135 60.8757 54.6281 -67.474 176.5882 -179.0098 0.766 -1.1285 178.6473 178.929 -0.8765 1.0985 -178.707 -60.6076 59.7382 179.4359 61.5678 -178.0863 -58.3887 177.4264 -62.2278 57.4699 0.421 -179.713 -179.3578 0.5082 -0.3672 179.6658 179.4416 -0.5254 -179.9189 0.3436 0.2175 -179.52 179.8614 -0.3696 -0.1708 179.5982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 240 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 10057 LenP2D= 32737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.42D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00274 0.00367 0.00393 0.00469 0.00495 0.00586 0.01058 0.01095 0.01560 0.01919 0.01980 0.02049 0.02076 0.02084 0.02108 0.02123 0.02139 0.02202 0.02544 0.03274 0.03571 0.03648 0.04693 0.04823 0.04912 0.05349 0.05423 0.05496 0.05544 0.05648 0.05669 0.06013 0.06307 0.06867 0.07009 0.07309 0.07488 0.07931 0.08229 0.08843 0.09118 0.09751 0.09927 0.10088 0.10591 0.12116 0.12684 0.13234 0.14872 0.15718 0.15890 0.15959 0.15996 0.16001 0.16002 0.16012 0.16029 0.16037 0.16065 0.16275 0.16467 0.17420 0.18594 0.20365 0.21774 0.22016 0.22789 0.22964 0.24027 0.25006 0.25549 0.25947 0.26287 0.27076 0.28657 0.29137 0.29631 0.30475 0.31053 0.31261 0.32289 0.32453 0.32545 0.32732 0.32856 0.33042 0.33127 0.33166 0.33286 0.33501 0.33550 0.33742 0.33834 0.33915 0.34114 0.34162 0.34268 0.34358 0.34401 0.34666 0.34985 0.35089 0.35522 0.36519 0.37173 0.40167 0.41259 0.41699 0.44017 0.45196 0.45522 0.48250 0.51863 RFO step: Lambda=-6.60507996D-09. 1 2 3 0.00381124 0.00000948 0.00000000 0.00000496 0.00000155 0.00000155 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 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 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 2.65789 2.76542 2.81411 2.79196 2.77134 2.97230 2.97629 2.97477 2.90489 2.90638 2.08833 2.08670 2.11141 2.08931 2.92026 2.09734 2.09829 2.08954 2.11990 2.67734 2.68922 2.91957 2.09580 2.09029 2.08849 2.08862 2.11917 2.67198 2.07066 2.65863 2.07047 2.09143 2.09119 2.08918 2.67505 2.06815 2.67606 2.06819 2.07879 2.09351 2.09368 2.04717 1.87914 2.00837 2.02810 1.78757 1.88164 1.96447 1.92798 1.99310 1.90420 1.81570 1.95916 1.92113 1.96408 1.90286 1.89930 1.85924 1.93946 1.90804 1.91915 1.96406 1.87487 2.04304 1.88100 1.88693 1.88818 1.89607 1.86068 1.77819 1.93152 1.97115 1.96996 1.93594 1.87814 2.10566 2.13308 2.04264 1.95101 1.92217 1.91354 1.90385 1.91204 1.85892 1.91760 1.91969 1.97722 1.88021 1.88527 1.88092 2.13293 2.08798 2.06225 2.12552 2.09228 2.06538 1.94032 1.93689 1.94364 1.87789 1.88186 1.88045 2.08385 2.08382 2.11550 2.09405 2.11787 2.07126 2.17952 2.01640 2.08727 1.83617 1.94419 1.94449 1.91385 1.91373 1.91009 0.00268 -3.14027 3.13897 1.06656 -1.07180 0.38494 -1.70523 2.51152 2.67732 0.58715 -1.47928 -0.68666 -2.78551 1.39082 -2.96817 1.21617 -0.89068 3.07839 1.01148 -1.09462 -0.98596 -3.05287 1.12421 -0.47809 -2.60636 1.55843 1.55588 -0.57239 -2.69078 -2.62638 1.52854 -0.58985 0.07151 2.17478 -2.01916 -1.92886 0.17441 2.26366 2.20039 -1.97952 0.10973 -3.08371 1.06803 -0.93695 -1.14355 3.00819 1.00321 1.06105 -1.07039 -3.07538 -0.57963 2.62833 -2.60821 0.59975 1.50826 -1.56697 0.71543 2.78712 -1.38686 2.84044 -1.37106 0.73814 -1.33380 0.73789 2.84709 3.11145 0.99205 -1.04791 -1.04402 3.11977 1.07980 0.96939 -1.15000 3.09322 -3.09188 0.05560 -0.01333 3.13415 3.09344 -0.04651 0.01595 -3.12400 -1.05790 1.03150 3.12635 1.07205 -3.12173 -1.02689 3.10060 -1.09319 1.00166 0.00322 -3.13428 3.13901 0.00151 -0.00848 3.13566 3.13149 -0.00755 -3.13815 0.00485 -0.00073 -3.14091 3.14060 -0.00228 -0.00347 3.13683 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00066 -0.00068 -0.00063 -0.00006 -0.00004 -0.00005 0.00004 0.00006 0.00005 0.00003 0.00005 0.00004 -0.00011 -0.00020 -0.00016 -0.00024 -0.00015 -0.00024 -0.00010 -0.00011 -0.00009 -0.00014 -0.00015 -0.00014 -0.00010 -0.00011 -0.00010 -0.00012 -0.00016 -0.00013 -0.00012 -0.00015 -0.00012 -0.00013 -0.00016 -0.00013 -0.00010 -0.00012 -0.00001 -0.00004 0.00013 0.00009 0.00004 0.00000 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00005 -0.00002 -0.00002 -0.00002 -0.00004 0.00002 0.00000 0.00007 0.00006 0.00008 0.00007 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00019 0.00004 0.00003 0.00023 0.00021 -0.00011 0.00014 0.00003 0.00002 -0.00005 0.00015 -0.00010 0.00000 0.00000 0.00002 -0.00004 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00092 -0.00022 -0.00010 0.00017 0.00001 -0.00015 -0.00015 0.00007 0.00004 0.00019 -0.00012 0.00009 0.00009 -0.00024 0.00000 -0.00015 -0.00015 -0.00001 -0.00028 0.00050 0.00009 -0.00008 0.00012 -0.00016 0.00004 0.00008 0.00000 -0.00023 0.00003 -0.00015 0.00011 0.00007 0.00015 0.00000 0.00006 -0.00007 0.00005 -0.00004 -0.00005 0.00005 -0.00003 0.00001 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00023 0.00023 -0.00023 -0.00023 -0.00022 0.00554 0.00606 0.00604 0.00439 0.00490 0.00489 -0.00330 -0.00331 -0.00343 -0.00206 -0.00207 -0.00219 0.00110 0.00106 0.00111 -0.00057 -0.00060 -0.00056 0.00348 0.00332 0.00334 0.00341 0.00324 0.00326 0.00337 0.00321 0.00323 -0.00543 -0.00585 -0.00561 -0.00547 -0.00590 -0.00565 -0.00546 -0.00589 -0.00564 0.00075 0.00066 0.00067 0.00089 0.00079 0.00081 0.00090 0.00081 0.00082 0.00036 0.00048 0.00019 0.00032 0.00031 0.00043 -0.00025 -0.00029 0.00003 -0.00023 -0.00027 0.00005 -0.00033 -0.00038 -0.00006 -0.00004 -0.00011 -0.00007 0.00010 0.00003 0.00006 0.00017 0.00010 0.00013 -0.00013 -0.00022 -0.00025 -0.00034 0.00015 0.00011 0.00027 0.00023 0.00006 0.00005 0.00005 0.00008 0.00008 0.00007 0.00011 0.00011 0.00010 0.00002 0.00003 0.00011 0.00011 -0.00006 -0.00009 -0.00002 -0.00006 0.00020 0.00020 0.00019 0.00019 -0.00018 -0.00018 -0.00015 -0.00014 2.65789 2.76542 2.81393 2.79201 2.77137 2.97253 2.97650 2.97466 2.90502 2.90641 2.08834 2.08665 2.11156 2.08922 2.92026 2.09734 2.09832 2.08949 2.11993 2.67734 2.68924 2.91956 2.09580 2.09030 2.08849 2.08863 2.11919 2.67200 2.07065 2.65861 2.07045 2.09143 2.09119 2.08918 2.67502 2.06814 2.67607 2.06819 2.07879 2.09351 2.09368 2.04718 1.87821 2.00815 2.02800 1.78774 1.88166 1.96432 1.92783 1.99317 1.90424 1.81588 1.95903 1.92122 1.96417 1.90262 1.89930 1.85909 1.93931 1.90803 1.91887 1.96455 1.87496 2.04296 1.88112 1.88677 1.88822 1.89616 1.86069 1.77796 1.93155 1.97100 1.97007 1.93601 1.87829 2.10566 2.13314 2.04257 1.95106 1.92213 1.91349 1.90390 1.91201 1.85893 1.91760 1.91970 1.97725 1.88023 1.88525 1.88086 2.13297 2.08800 2.06220 2.12556 2.09229 2.06534 1.94033 1.93688 1.94365 1.87790 1.88186 1.88045 2.08385 2.08381 2.11551 2.09406 2.11788 2.07125 2.17955 2.01639 2.08725 1.83618 1.94417 1.94450 1.91386 1.91372 1.91009 0.00291 -3.14004 3.13874 1.06633 -1.07202 0.39048 -1.69918 2.51757 2.68171 0.59205 -1.47439 -0.68996 -2.78883 1.38739 -2.97022 1.21410 -0.89287 3.07949 1.01255 -1.09351 -0.98653 -3.05347 1.12366 -0.47461 -2.60304 1.56178 1.55928 -0.56914 -2.68751 -2.62301 1.53174 -0.58662 0.06608 2.16893 -2.02476 -1.93434 0.16851 2.25801 2.19493 -1.98540 0.10409 -3.08296 1.06869 -0.93628 -1.14266 3.00898 1.00401 1.06195 -1.06958 -3.07456 -0.57927 2.62882 -2.60802 0.60007 1.50856 -1.56653 0.71519 2.78683 -1.38683 2.84021 -1.37133 0.73819 -1.33413 0.73751 2.84703 3.11141 0.99194 -1.04799 -1.04392 3.11979 1.07986 0.96956 -1.14991 3.09335 -3.09202 0.05538 -0.01358 3.13382 3.09358 -0.04640 0.01621 -3.12377 -1.05784 1.03156 3.12639 1.07213 -3.12166 -1.02682 3.10070 -1.09308 1.00175 0.00325 -3.13425 3.13912 0.00162 -0.00854 3.13557 3.13147 -0.00761 -3.13795 0.00505 -0.00053 -3.14072 3.14042 -0.00246 -0.00362 3.13669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.019841 0.003812 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.345229e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 17 17 17 16 17 5 7 10 4 5 6 8 7 18 19 20 21 9 22 23 24 25 11 12 13 26 27 28 29 30 14 31 15 32 33 34 35 16 36 16 37 38 39 40 1.4065 1.4634 1.4892 1.4774 1.4665 1.5729 1.575 1.5742 1.5372 1.538 1.1051 1.1042 1.1173 1.1056 1.5453 1.1099 1.1104 1.1057 1.1218 1.4168 1.4231 1.545 1.1091 1.1061 1.1052 1.1053 1.1214 1.414 1.0957 1.4069 1.0956 1.1067 1.1066 1.1055 1.4156 1.0944 1.4161 1.0944 1.1 1.1078 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 5 5 7 4 4 4 5 5 6 3 3 3 7 7 18 2 2 2 3 3 20 3 3 3 9 9 22 2 2 2 4 4 24 3 3 11 6 6 6 13 13 26 2 2 2 28 28 29 8 8 14 8 8 15 9 9 9 33 33 34 11 11 16 12 12 16 1 1 14 1 1 1 38 38 39 1 2 2 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 7 10 10 5 6 8 6 8 8 7 18 19 18 19 19 3 20 21 20 21 21 9 22 23 22 23 23 4 24 25 24 25 25 11 12 12 13 26 27 26 27 27 28 29 30 29 30 30 14 31 31 15 32 32 33 34 35 34 35 35 16 36 36 16 37 37 14 15 15 38 39 40 39 40 40 117.2943 107.6666 115.0709 116.2013 102.4204 107.8103 112.5557 110.4651 114.1962 109.1027 104.0317 112.2514 110.0729 112.5334 109.026 108.8219 106.5265 111.1226 109.3224 109.9593 112.5322 107.4219 117.0575 107.7731 108.1132 108.1849 108.637 106.6094 101.8826 110.6678 112.9384 112.8705 110.9213 107.6095 120.6456 122.2167 117.0346 111.7848 110.132 109.638 109.0824 109.5519 106.5084 109.8703 109.9904 113.2862 107.7282 108.0177 107.7686 122.2081 119.6325 118.1585 121.7833 119.879 118.3377 111.1721 110.9759 111.3622 107.5953 107.8225 107.742 119.396 119.3941 121.2095 119.9804 121.3452 118.6743 124.8773 115.5311 119.5916 105.2047 111.394 111.4111 109.6558 109.6485 109.4402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 16 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 6 6 3 3 3 18 18 18 19 19 19 3 3 3 22 22 22 23 23 23 3 3 12 12 3 3 11 11 6 6 6 26 26 26 27 27 27 8 8 31 31 8 8 32 32 11 11 36 36 12 12 37 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 16 16 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 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 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 14 15 38 39 40 3 20 21 3 20 21 4 24 25 4 24 25 28 29 30 28 29 30 7 18 19 7 18 19 7 18 19 2 20 21 2 20 21 2 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179.852 0.0865 -0.486 179.6601 179.4211 -0.4328 -179.8029 0.2781 -0.0418 -179.9608 179.9431 -0.1305 -0.199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:13,10,17,9,11,12,14,15,6,4,7,5,8,16,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:40ONCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s11;s12;s1s14s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.775633 0.000000 5.689097 2.480288 0.000000 6.444934 2.477221 1.559741 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0.51499 0.27187 0.51525 0.26385 0.52021 0.23672 0.51508 0.23041 0.51444 0.24206 0.51733 0.26103 0.51744 0.26191 -0.8423 -1.5585 2.1082 2.7537 -94.9612 -110.9955 -99.0296 -1.8906 -5.1631 0.8514 6.7009 -9.3334 2.6325 -1.8906 -5.1631 0.8514 -87.3702 4.6637 -4.0891 -20.2970 -18.9623 46.2225 -11.6351 3.5987 6.8685 11.6031 -4445.3211 -1346.3163 -678.0218 -54.4565 -67.0593 -93.6656 -79.1436 86.5814 -107.7373 -1124.4205 -921.8850 -337.6289 -10.3466 50.2680 -29.0101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:13,10,17,9,11,12,14,15,6,4,7,5,8,16,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:40ONCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s11;s12;s1s14s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.660504 0.000000 5.803394 2.456122 0.000000 6.600557 2.341797 1.572876 0.000000 6.617643 1.489164 1.574985 2.453599 0.000000 6.449507 3.490905 1.574179 2.542955 2.586955 0.000000 7.925739 1.477444 2.452019 1.537989 2.394963 3.208965 0.000000 4.267325 3.642975 1.537200 2.586849 2.613077 2.534731 3.788994 0.000000 6.406049 4.454485 2.660682 3.982331 3.222548 1.545334 4.536193 3.127695 0.000000 8.934170 1.466530 3.765328 3.722837 2.493820 4.516970 2.499375 4.984780 5.256090 0.000000 3.765964 4.632790 2.567202 2.971199 3.873478 3.342133 4.441428 1.416789 4.090385 6.066459 0.000000 3.690065 4.320282 2.592409 3.874514 3.051179 3.398593 4.849888 1.423074 3.375445 5.465610 2.421831 0.000000 7.519858 5.666318 4.009983 5.090017 4.597431 2.558728 5.541071 4.543236 1.544969 6.315286 5.291211 4.837658 0.000000 2.501817 5.888938 3.881595 4.359736 5.048501 4.573543 5.813864 2.478310 5.031141 7.299515 1.413951 2.818195 6.172695 0.000000 2.387572 5.634747 3.889801 5.017472 4.432980 4.608424 6.126386 2.472550 4.457153 6.794191 2.808907 1.406885 5.780060 2.447251 0.000000 1.406497 6.312260 4.400250 5.218501 5.274089 5.098186 6.538978 2.864132 5.186337 7.614281 2.442952 2.444549 6.390928 1.415576 1.416111 0.000000 1.463397 8.578086 6.670383 7.227629 7.659432 7.279640 8.651188 5.166404 7.396209 9.930404 4.303235 4.894370 8.407455 2.890364 3.724568 2.451008 0.000000 6.881906 3.329302 2.238653 1.105094 3.398184 2.613440 2.211179 3.098423 4.142114 4.607004 3.118360 4.489651 4.993071 4.483098 5.528347 5.530943 7.347425 0.000000 6.226731 2.705727 2.210314 1.104236 2.940923 3.470071 2.166110 2.665170 4.808857 4.121482 2.771601 3.896359 6.022838 4.013144 4.858594 4.910475 6.767765 1.796654 0.000000 7.220513 2.159904 2.220439 3.249663 1.117310 2.551709 2.989615 3.305906 2.784315 2.619529 4.630986 3.544595 4.001893 5.780039 4.934484 5.904447 8.333564 4.021413 3.934401 0.000000 6.143754 2.128278 2.244445 3.197460 1.105618 3.411701 3.278622 2.659400 3.773425 2.955071 3.963274 2.639956 5.250035 4.916939 3.907786 4.892803 7.283779 4.208326 3.366366 1.791786 0.000000 6.289751 4.296079 2.185510 2.750593 3.529195 1.109865 3.722145 2.755181 2.165727 5.430061 3.077959 3.792913 2.779491 4.249140 4.791999 4.985666 6.929399 2.400324 3.592718 3.642159 4.300201 0.000000 7.535564 3.317591 2.190387 2.691949 2.778116 1.110368 2.855153 3.485843 2.172021 4.105389 4.281281 4.373355 2.752369 5.586010 5.650584 6.169068 8.348133 2.692334 3.766889 2.543308 3.794246 1.780237 0.000000 8.569076 2.135110 3.435214 2.215840 3.349068 4.257969 1.105736 4.617771 5.629858 2.860544 5.082103 5.710251 6.599548 6.406394 6.912150 7.216812 9.195665 2.717567 2.443797 4.003035 4.084096 4.646446 3.875050 0.000000 8.592678 2.175591 2.867689 2.203639 2.855974 3.052240 1.121803 4.356502 4.329220 2.766521 5.042984 5.408836 5.064921 6.451722 6.736479 7.187919 9.328275 2.477268 3.092664 3.058757 3.896782 3.567427 2.337977 1.797670 0.000000 6.805855 4.168791 2.904953 4.305524 2.881510 2.190390 4.570536 3.488224 1.109050 4.733503 4.687946 3.464989 2.176527 5.623655 4.635708 5.602045 7.932518 4.692906 5.102320 2.159511 3.318070 3.091921 2.550150 5.673417 4.384803 0.000000 5.446258 4.997372 2.919833 4.344642 3.638270 2.181864 5.155385 2.799842 1.106135 5.931464 3.649499 2.764780 2.180435 4.333745 3.606947 4.316501 6.463992 4.520750 4.985917 3.408018 3.929687 2.506886 3.089279 6.223139 5.133843 1.775023 0.000000 9.672815 2.115165 4.536356 4.138971 3.437266 5.336346 2.745700 5.753639 6.227548 1.105183 6.693385 6.347070 7.238226 7.940145 7.638623 8.357399 10.587563 4.953492 4.408744 3.686533 3.874862 6.148468 4.846689 2.663922 3.043935 5.779935 6.916221 0.000000 8.896388 2.116726 4.235438 4.451679 2.745733 5.086895 3.436944 5.236622 5.596292 1.105251 6.415968 5.441499 6.744390 7.528364 6.699430 7.650158 9.987649 5.430196 4.719716 2.815362 2.804471 6.069700 4.826787 3.809098 3.804972 4.915827 6.162947 1.785192 0.000000 9.455121 2.169927 4.024052 4.119059 2.839492 4.381486 2.864204 5.381287 4.981071 1.121419 6.514594 5.860338 5.822298 7.794898 7.242621 8.111142 10.478754 4.844941 4.750656 2.532023 3.491150 5.335865 3.769402 3.369944 2.677308 4.405126 5.806853 1.801586 1.798793 0.000000 4.653432 4.683342 2.767678 2.616905 4.201046 3.414862 4.152789 2.177870 4.465124 6.140244 1.095747 3.422934 5.507621 2.159217 3.904467 3.425269 4.942847 2.444401 2.415497 4.980815 4.507829 2.931198 4.181741 4.661876 4.706021 5.160759 4.221858 6.639476 6.653841 6.566376 0.000000 4.542047 4.118497 2.810827 4.237973 2.731696 3.510490 4.907980 2.186103 3.213580 5.033206 3.423386 1.095643 4.693726 3.913568 2.154786 3.426559 5.845463 4.969290 4.395635 2.982116 2.164226 4.167816 4.347260 5.826130 5.387664 2.953749 2.757755 6.004719 4.859696 5.351600 4.342789 0.000000 8.478730 5.565894 4.309866 5.194126 4.709415 2.830574 5.364535 5.151344 2.201572 6.023330 5.954825 5.568835 1.106739 6.978000 6.643151 7.285358 9.363388 5.075481 6.222034 3.992606 5.499691 3.164510 2.566360 6.379774 4.696076 2.540142 3.108038 6.883513 6.537069 5.372149 6.047375 5.341623 0.000000 7.429226 6.210367 4.315406 5.218457 5.208240 2.815538 5.865538 4.708382 2.198991 7.006279 5.168567 5.163223 1.106611 5.979856 5.971605 6.347011 8.151295 4.904195 6.119401 4.788381 5.892359 2.578986 3.094559 6.867235 5.396069 3.104627 2.550701 7.862859 7.524693 6.573558 5.256948 5.240368 1.786032 0.000000 7.752824 6.464646 4.850226 6.065214 5.287924 3.525638 6.501188 5.209991 2.203070 7.021599 6.003373 5.232371 1.105549 6.727804 6.038826 6.745117 8.707999 6.039511 6.952395 4.595003 5.795276 3.788714 3.778882 7.580960 6.052587 2.525674 2.522363 8.001897 7.323052 6.495814 6.350487 4.971554 1.787763 1.786742 0.000000 2.795433 6.706867 4.738441 4.964187 5.992776 5.355265 6.467393 3.457759 5.906936 8.150267 2.171640 3.912386 6.925110 1.094415 3.448289 2.192515 2.590755 4.912630 4.535294 6.755824 5.920349 4.857840 6.321794 6.951018 7.101313 6.589868 5.228075 8.711814 8.442774 8.663101 2.468234 5.007856 7.723608 6.590297 7.509485 0.000000 2.566124 6.339283 4.776800 5.991974 5.085973 5.433785 6.991548 3.468148 5.045547 7.367906 3.903247 2.186106 6.316237 3.431075 1.094441 2.165756 4.025755 6.559371 5.843842 5.468914 4.415612 5.705656 6.451756 7.794002 7.588316 5.069469 4.150634 8.253406 7.128635 7.801032 4.998700 2.496456 7.205527 6.594946 6.404150 4.345373 0.000000 2.048423 9.541920 7.671498 8.287673 8.585531 8.267386 9.687938 6.148316 8.271575 10.859870 5.370316 5.720714 9.254947 3.963711 4.435867 3.329825 1.100048 8.436063 7.817459 9.228521 8.134745 7.945554 9.350540 10.238201 10.374029 8.763223 7.289097 11.534936 10.849698 11.417000 6.039900 6.590458 10.246450 9.013923 9.465249 3.684490 4.497233 0.000000 2.133449 8.394644 6.664282 7.004635 7.642830 7.441914 8.414688 5.211962 7.767387 9.769658 4.225226 5.121336 8.859950 2.874634 4.091741 2.773624 1.107840 7.135732 6.401622 8.432936 7.270466 7.087770 8.459304 8.838599 9.174218 8.294117 6.928522 10.329037 9.854855 10.404441 4.730923 6.116103 9.746975 8.608594 9.271338 2.382774 4.522569 1.804789 0.000000 2.133728 8.747467 6.655051 7.182989 7.809241 7.057945 8.668077 5.220090 7.175780 10.135673 4.230216 5.124943 8.028914 2.877018 4.094206 2.776061 1.107928 7.144087 6.830884 8.426953 7.578122 6.562419 8.118922 9.242906 9.246054 7.841852 6.249171 10.804487 10.293128 10.599807 4.736292 6.116636 8.997423 7.641665 8.341990 2.384105 4.522945 1.804780 1.808821 0.000000 0.7183266 0.2431886 0.2132630 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= 210 211 212 212 212 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 9991 LenP2D= 32324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.62D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -714.018779884775 -714.126368050650 -0.107588165875 -714.327912169807 -0.201544119157 -714.327113662506 0.000798507301 -714.348488073684 -0.021374411177 -714.349022974911 -0.000534901227 -714.349048648590 -0.000025673679 -714.349060022617 -0.000011374027 -714.349098355873 -0.000038333256 -714.349098410234 -0.000000054361 -714.349098762543 -0.000000352309 -714.349098900307 -0.000000137764 -714.349098917022 -0.000000016715 -714.349098917458 -0.000000000435 -714.349098917544 -0.000000000086 -714.349098917571 -0.000000000028 -714.349098918 16 7.112414264663e+02 -4.154277176924e+03 1.482120829601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.31383837e-01 -6.13173369e-01 8.29436297e-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 8 7 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 -0.010105530 0.000927176 -0.006008305 0.008021494 -0.018592494 0.002372367 0.001462868 0.004669507 0.002490788 -0.004438488 0.002890104 0.005830133 -0.002800725 0.014321321 -0.001903715 0.004590663 -0.002239032 -0.000625779 0.002195435 0.016897858 -0.003287895 0.008070271 0.000474992 0.000688907 -0.003306729 -0.000834780 -0.001244416 0.001682754 0.009763726 -0.005094990 0.002562787 -0.001184639 0.004615056 0.004332530 0.001550792 -0.007137280 -0.000440854 -0.003717801 -0.003631669 -0.002442147 -0.001436843 0.003638527 0.001395246 -0.000239705 0.001441052 -0.001176460 0.002847521 -0.013167654 -0.006354053 0.002340437 -0.011966873 0.000884423 -0.003919090 0.001597503 -0.000880704 -0.000018195 -0.000975765 0.003458576 0.002879615 0.000353184 -0.001665355 -0.003690420 0.001509410 -0.002367492 -0.000611483 0.001131833 -0.004684580 -0.002778766 0.000457811 -0.000779650 -0.002490412 0.003537837 0.002935875 -0.000851013 -0.003591491 0.000476479 -0.001599867 0.000137690 0.001641180 0.000205419 0.000685639 0.001913306 0.000898924 0.001251656 0.000441933 -0.001084443 -0.002240397 0.003245091 -0.003686346 0.002092254 0.002353495 -0.000108980 0.003373565 0.001776083 0.000454896 -0.001833843 0.007254924 0.000939905 0.000472555 -0.002472584 -0.002460510 0.005937342 -0.001320990 -0.004270856 -0.005049194 -0.004332407 -0.001422926 0.005444847 -0.003423065 0.000370768 -0.002836850 -0.005164567 -0.001671358 0.006343735 -0.001494984 0.003526399 0.008759944 -0.001044049 -0.007049400 0.006432481 0.018592494 0.004654010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -714.364184991897 -714.364202924018 -0.000017932120 -714.364202776795 0.000000147222 -714.364203069437 -0.000000292642 -714.364203073788 -0.000000004351 -714.364203076657 -0.000000002869 -714.364203076889 -0.000000000232 -714.364203076907 -0.000000000018 -714.364203077 8 7.106030245830e+02 -4.110639463494e+03 1.460706149130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786641 -13.976518 -9.956748 -9.947436 -9.912886 -9.910107 -9.906889 -9.904190 -9.901380 -9.901023 -9.899065 -9.898085 -9.896059 -9.887142 -9.886360 -9.883574 -9.877547 -0.961660 -0.837863 -0.772797 -0.730980 -0.689890 -0.676724 -0.672233 -0.648185 -0.626152 -0.611949 -0.580991 -0.548659 -0.535175 -0.521022 -0.505843 -0.487590 -0.472525 -0.438284 -0.425125 -0.418386 -0.408401 -0.406367 -0.398853 -0.386557 -0.380136 -0.371248 -0.368394 -0.363885 -0.357937 -0.349425 -0.343540 -0.326242 -0.323249 -0.315376 -0.312211 -0.307174 -0.303073 -0.296862 -0.287678 -0.276667 -0.274725 -0.267777 -0.263510 -0.256646 -0.220411 -0.183070 -0.149105 -0.032672 -0.018711 0.047777 0.073658 0.083792 0.090928 0.092636 0.097338 0.103640 0.104928 0.110309 0.118749 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1.240840 1.265927 1.273617 1.301686 1.308269 1.365771 1.402040 1.440581 1.480762 1.540893 1.611216 1.798519 22.334874 22.515330 22.520325 22.541358 22.570101 22.589781 22.600880 22.626585 22.645268 22.671340 22.685677 22.703969 22.733794 22.760495 22.806504 31.552575 41.565320 29.116548 22.048875 15.956960 15.958373 15.958833 15.958112 15.957534 15.957754 15.954418 15.954279 15.954239 15.954453 15.954255 15.957157 15.956218 15.958252 15.957642 2.538494 1.666454 1.512274 1.461637 1.407243 1.587782 1.578244 1.517487 1.565544 1.489262 1.487784 1.428833 1.554023 1.350309 1.428577 1.234947 1.473843 1.228033 1.096434 1.295849 1.141797 1.041382 1.202491 1.139304 1.079570 1.233292 1.097468 1.288268 1.250763 1.155814 1.096299 1.149485 1.198562 1.259231 1.185362 1.382219 1.384426 1.318660 1.349626 1.305167 1.800681 1.462404 1.394126 1.485784 1.141771 1.689213 1.651394 1.370894 1.630688 1.870623 1.109584 1.223690 1.129363 1.213651 1.379474 1.229160 1.257326 1.244017 1.420924 1.120002 1.149163 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2.618654 2.676608 2.848769 3.069754 2.894461 3.050393 2.944996 3.267333 3.794118 5.357995 57.407742 57.393090 57.405173 57.398652 57.408212 57.408462 57.407572 57.399002 57.398406 57.387355 57.385677 57.390372 57.398804 57.398742 57.384290 80.072460 105.841406 7.106030245830D+02 PT8436.400S Sun Nov 5 09:36:28 2017 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 O N 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 -0.260821 -0.050153 0.217842 -0.539780 -0.541691 -0.432794 -0.425125 0.414965 -0.360720 -0.648693 -0.382021 -0.361969 -0.717295 -0.415140 -0.411158 0.329420 -0.540271 0.220408 0.242514 0.213858 0.233624 0.210599 0.190656 0.229678 0.203482 0.187373 0.228347 0.229391 0.227325 0.195042 0.236355 0.248506 0.210827 0.213148 0.220901 0.243067 0.254509 0.243506 0.221640 0.220647 0.00000 -9.91011 -9.90689 -9.90419 -9.90138 -9.90102 -9.89907 -9.89808 -9.89606 -9.88714 -9.88636 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78664 -13.97652 -9.95675 -9.94744 -9.91289 -9.91011 -9.90689 -9.90419 -9.90138 -9.90102 -9.89907 -9.89808 -9.89606 -9.88714 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1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13233 0.85936 0.94519 0.90188 0.97877 1.31502 1.13491 0.18612 0.48269 0.33169 1.15938 0.83091 0.83221 0.71920 0.98415 1.14328 0.89166 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0.81407 0.74711 0.55732 0.91995 0.78417 0.92510 0.07223 0.25412 0.14335 1.17447 0.81402 0.77504 0.32859 0.76052 0.81067 0.95739 -0.05174 0.20234 -0.09241 1.17435 0.81432 0.74811 0.68561 0.85645 0.96304 0.81558 0.16671 0.18843 0.12496 0.51487 0.28161 0.51322 0.24889 0.51494 0.30215 0.51843 0.24428 0.51436 0.28610 0.51471 0.28629 0.51657 0.25130 0.51248 0.31380 0.51511 0.29357 0.51439 0.25537 0.51326 0.26144 0.51342 0.25997 0.50868 0.30729 0.51872 0.24440 0.51819 0.24804 0.51104 0.28207 0.51078 0.27912 0.51123 0.27100 0.51615 0.24815 0.51226 0.24074 0.51324 0.24315 0.51187 0.26837 0.51192 0.26961 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 O N 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 -0.267962 -0.049108 0.249569 -0.507255 -0.496298 -0.443859 -0.423955 0.412155 -0.368709 -0.636529 -0.395574 -0.371332 -0.699193 -0.387211 -0.391746 0.321108 -0.537551 0.203521 0.237890 0.182908 0.237292 0.199531 0.198997 0.232137 0.173721 0.191323 0.230242 0.225309 0.226610 0.184039 0.236878 0.233765 0.206889 0.210104 0.217767 0.235695 0.246999 0.243605 0.219763 0.218465 0.00000 2.79659869e-03 -3.35808842e-01 6.15850952e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0071 -0.8535 1.5653 1.7829 -91.2632 -110.4719 -98.4831 -0.0665 -8.7115 0.1131 8.8095 -10.3992 1.5896 -0.0665 -8.7115 0.1131 -77.4714 15.1935 -6.1925 -2.5920 16.0512 41.2555 -8.8934 10.0741 -0.5576 -1.0496 -4459.6509 -1579.4131 -720.2170 -59.0416 -162.7888 -76.8427 -73.9006 54.9157 -82.0027 -1105.0215 -949.8243 -372.2565 -20.3377 14.3091 -19.9114 0 -714.3642031 7.496E-9 7.548E-6 6.549673,-7.731524,1.181851,-0.0494732,-6.4767802,0.0840814 C01[X(C15H23N1O1)] 0.0027966 -0.3358088 0.615851 @ 0.000001342 0.000000034 -0.000000858 0.000026804 -0.000000070 -0.000020258 -0.000004466 -0.000028031 -0.000005026 0.000006139 0.000013192 0.000014108 0.000001285 -0.000002314 -0.000015537 0.000001833 0.000020012 0.000002445 -0.000001513 0.000003908 -0.000001769 -0.000001498 0.000001492 -0.000008946 0.000002333 -0.000007058 -0.000004377 -0.000045177 -0.000006612 0.000021232 -0.000004702 0.000005025 0.000000699 0.000002546 0.000003373 0.000005250 -0.000002758 -0.000000517 -0.000002108 0.000001716 0.000001381 0.000003032 -0.000000162 0.000002457 0.000001781 0.000001108 0.000004324 -0.000000368 -0.000000422 0.000006270 0.000003171 -0.000001050 -0.000004250 0.000001020 0.000003131 -0.000005994 0.000001994 -0.000000895 0.000003523 0.000009970 -0.000000831 -0.000001349 0.000006648 0.000000754 -0.000003360 -0.000000052 -0.000001687 -0.000006473 0.000000721 0.000000809 -0.000000998 -0.000004735 -0.000004523 -0.000002317 0.000003136 -0.000003806 0.000000060 -0.000000206 -0.000003215 0.000001387 0.000000895 0.000006939 -0.000003491 0.000001748 0.000009630 0.000000975 -0.000003541 0.000014478 -0.000002593 -0.000006327 -0.000000130 -0.000002936 -0.000001446 0.000000488 -0.000000894 0.000000304 -0.000003650 -0.000000949 -0.000000270 -0.000002399 -0.000000072 -0.000001713 -0.000002475 0.000000862 0.000000568 0.000000887 0.000000076 -0.000000319 -0.000000166 0.000001872 0.000000761 0.000001403 0.000004367 -0.000000701 0.000002312 0.000001990 0.000000085 -0.000000413 0.000003698 -0.000001010 210.1665999999999 AuxInfo=1/0/N:13,10,17,9,11,12,14,15,6,4,7,5,8,16,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:40ONCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s11;s12;s1s14s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000200322 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:13,10,17,9,11,12,14,15,6,4,7,5,8,16,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:40ONCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s11;s12;s1s14s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24517.inp" -scrdir="/scratch/" chk=000200322-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 000200322 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 16 14 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 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000374 0.000074 0.104918 0.027386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.964057e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1224.9660986678 216 500 216 64 64 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 40 40 40 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 0 210.1665999999999 AuxInfo=1/0/N:13,10,17,9,11,12,14,15,6,4,7,5,8,16,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:40ONCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s11;s12;s1s14s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.660504 0.000000 5.803393 2.456123 0.000000 6.600557 2.341797 1.572876 0.000000 6.617643 1.489164 1.574986 2.453598 0.000000 6.449507 3.490906 1.574179 2.542954 2.586955 0.000000 7.925739 1.477443 2.452020 1.537990 2.394962 3.208966 0.000000 4.267325 3.642976 1.537200 2.586849 2.613078 2.534731 3.788994 0.000000 6.406049 4.454485 2.660681 3.982330 3.222548 1.545333 4.536193 3.127694 0.000000 8.934169 1.466529 3.765329 3.722837 2.493819 4.516971 2.499374 4.984780 5.256090 0.000000 3.765963 4.632790 2.567201 2.971199 3.873478 3.342133 4.441429 1.416789 4.090384 6.066459 0.000000 3.690064 4.320282 2.592409 3.874514 3.051180 3.398593 4.849889 1.423073 3.375444 5.465610 2.421831 0.000000 7.519858 5.666319 4.009983 5.090017 4.597432 2.558728 5.541072 4.543236 1.544970 6.315287 5.291211 4.837657 0.000000 2.501816 5.888938 3.881595 4.359737 5.048501 4.573543 5.813865 2.478310 5.031140 7.299515 1.413951 2.818195 6.172695 0.000000 2.387573 5.634747 3.889800 5.017472 4.432979 4.608424 6.126386 2.472550 4.457153 6.794190 2.808907 1.406884 5.780059 2.447252 0.000000 1.406497 6.312260 4.400249 5.218501 5.274090 5.098186 6.538979 2.864132 5.186336 7.614280 2.442952 2.444548 6.390928 1.415576 1.416111 0.000000 1.463397 8.578086 6.670383 7.227629 7.659433 7.279640 8.651189 5.166404 7.396208 9.930404 4.303235 4.894369 8.407455 2.890363 3.724568 2.451008 0.000000 6.881906 3.329302 2.238653 1.105094 3.398183 2.613441 2.211179 3.098423 4.142113 4.607003 3.118360 4.489651 4.993072 4.483099 5.528347 5.530943 7.347425 0.000000 6.226730 2.705727 2.210314 1.104237 2.940922 3.470071 2.166111 2.665170 4.808856 4.121482 2.771601 3.896359 6.022838 4.013144 4.858593 4.910474 6.767765 1.796654 0.000000 7.220513 2.159904 2.220440 3.249662 1.117310 2.551709 2.989615 3.305906 2.784315 2.619529 4.630986 3.544596 4.001894 5.780038 4.934484 5.904446 8.333564 4.021412 3.934401 0.000000 6.143754 2.128278 2.244446 3.197460 1.105618 3.411702 3.278622 2.659400 3.773425 2.955070 3.963274 2.639957 5.250036 4.916940 3.907786 4.892804 7.283780 4.208326 3.366365 1.791786 0.000000 6.289750 4.296080 2.185509 2.750593 3.529196 1.109864 3.722146 2.755182 2.165727 5.430061 3.077959 3.792913 2.779492 4.249140 4.791999 4.985666 6.929399 2.400324 3.592718 3.642159 4.300202 0.000000 7.535564 3.317591 2.190387 2.691948 2.778116 1.110369 2.855154 3.485844 2.172021 4.105388 4.281281 4.373356 2.752369 5.586010 5.650584 6.169069 8.348134 2.692334 3.766889 2.543308 3.794246 1.780238 0.000000 8.569075 2.135110 3.435214 2.215840 3.349067 4.257969 1.105736 4.617771 5.629857 2.860544 5.082103 5.710251 6.599548 6.406393 6.912149 7.216812 9.195665 2.717567 2.443797 4.003034 4.084096 4.646446 3.875050 0.000000 8.592678 2.175591 2.867690 2.203639 2.855973 3.052240 1.121803 4.356502 4.329220 2.766521 5.042985 5.408836 5.064921 6.451723 6.736478 7.187919 9.328275 2.477268 3.092665 3.058756 3.896782 3.567427 2.337977 1.797669 0.000000 6.805855 4.168791 2.904953 4.305524 2.881510 2.190390 4.570537 3.488224 1.109050 4.733503 4.687946 3.464990 2.176527 5.623655 4.635708 5.602045 7.932519 4.692906 5.102320 2.159512 3.318071 3.091921 2.550150 5.673417 4.384803 0.000000 5.446258 4.997372 2.919832 4.344642 3.638270 2.181864 5.155385 2.799842 1.106134 5.931464 3.649499 2.764780 2.180435 4.333745 3.606947 4.316500 6.463992 4.520751 4.985916 3.408018 3.929687 2.506887 3.089279 6.223139 5.133843 1.775023 0.000000 9.672815 2.115165 4.536356 4.138971 3.437266 5.336346 2.745699 5.753639 6.227548 1.105183 6.693386 6.347071 7.238227 7.940145 7.638622 8.357398 10.587562 4.953492 4.408744 3.686532 3.874861 6.148468 4.846689 2.663922 3.043935 5.779935 6.916221 0.000000 8.896388 2.116726 4.235439 4.451679 2.745733 5.086895 3.436944 5.236622 5.596292 1.105251 6.415968 5.441500 6.744390 7.528364 6.699429 7.650158 9.987649 5.430196 4.719716 2.815362 2.804471 6.069700 4.826786 3.809099 3.804972 4.915827 6.162947 1.785192 0.000000 9.455121 2.169928 4.024053 4.119059 2.839492 4.381486 2.864204 5.381287 4.981071 1.121419 6.514594 5.860339 5.822298 7.794899 7.242621 8.111142 10.478755 4.844941 4.750657 2.532024 3.491150 5.335866 3.769401 3.369944 2.677307 4.405126 5.806853 1.801587 1.798793 0.000000 4.653432 4.683342 2.767677 2.616905 4.201046 3.414862 4.152789 2.177870 4.465124 6.140244 1.095747 3.422934 5.507622 2.159217 3.904467 3.425270 4.942848 2.444401 2.415496 4.980814 4.507829 2.931198 4.181742 4.661875 4.706021 5.160759 4.221858 6.639475 6.653841 6.566376 0.000000 4.542047 4.118497 2.810827 4.237972 2.731696 3.510490 4.907980 2.186103 3.213579 5.033206 3.423385 1.095643 4.693725 3.913567 2.154785 3.426558 5.845463 4.969289 4.395634 2.982116 2.164226 4.167816 4.347260 5.826130 5.387663 2.953749 2.757754 6.004719 4.859696 5.351600 4.342789 0.000000 8.478730 5.565894 4.309866 5.194126 4.709415 2.830574 5.364535 5.151345 2.201573 6.023330 5.954826 5.568835 1.106740 6.978000 6.643151 7.285358 9.363389 5.075481 6.222034 3.992607 5.499691 3.164511 2.566360 6.379774 4.696076 2.540143 3.108039 6.883514 6.537069 5.372149 6.047375 5.341623 0.000000 7.429225 6.210367 4.315406 5.218456 5.208241 2.815537 5.865538 4.708382 2.198991 7.006279 5.168566 5.163223 1.106611 5.979856 5.971606 6.347011 8.151295 4.904195 6.119401 4.788381 5.892359 2.578986 3.094559 6.867234 5.396069 3.104626 2.550701 7.862859 7.524692 6.573558 5.256948 5.240367 1.786032 0.000000 7.752825 6.464647 4.850227 6.065214 5.287925 3.525638 6.501189 5.209992 2.203071 7.021599 6.003374 5.232371 1.105549 6.727805 6.038827 6.745118 8.707999 6.039512 6.952395 4.595004 5.795277 3.788715 3.778882 7.580960 6.052587 2.525674 2.522364 8.001897 7.323052 6.495814 6.350488 4.971554 1.787764 1.786743 0.000000 2.795433 6.706868 4.738441 4.964188 5.992777 5.355265 6.467393 3.457759 5.906935 8.150267 2.171640 3.912386 6.925110 1.094416 3.448290 2.192516 2.590755 4.912630 4.535294 6.755824 5.920350 4.857840 6.321794 6.951018 7.101313 6.589869 5.228075 8.711814 8.442774 8.663102 2.468234 5.007856 7.723608 6.590297 7.509486 0.000000 2.566124 6.339283 4.776800 5.991975 5.085973 5.433785 6.991548 3.468148 5.045547 7.367906 3.903247 2.186106 6.316237 3.431074 1.094440 2.165756 4.025755 6.559371 5.843842 5.468914 4.415612 5.705656 6.451757 7.794001 7.588316 5.069470 4.150634 8.253406 7.128635 7.801033 4.998700 2.496457 7.205528 6.594947 6.404150 4.345373 0.000000 2.048423 9.541920 7.671497 8.287673 8.585531 8.267386 9.687938 6.148316 8.271574 10.859869 5.370315 5.720714 9.254947 3.963711 4.435868 3.329826 1.100048 8.436063 7.817458 9.228521 8.134746 7.945554 9.350541 10.238201 10.374030 8.763224 7.289097 11.534936 10.849698 11.417001 6.039900 6.590458 10.246450 9.013923 9.465250 3.684490 4.497233 0.000000 2.133449 8.394643 6.664281 7.004634 7.642829 7.441913 8.414688 5.211962 7.767386 9.769657 4.225225 5.121335 8.859950 2.874633 4.091741 2.773624 1.107840 7.135731 6.401621 8.432935 7.270466 7.087770 8.459304 8.838598 9.174218 8.294117 6.928522 10.329037 9.854855 10.404441 4.730923 6.116103 9.746975 8.608594 9.271338 2.382773 4.522569 1.804789 0.000000 2.133728 8.747467 6.655051 7.182989 7.809241 7.057944 8.668078 5.220089 7.175779 10.135672 4.230215 5.124942 8.028913 2.877018 4.094206 2.776061 1.107928 7.144087 6.830884 8.426952 7.578122 6.562418 8.118922 9.242906 9.246054 7.841852 6.249171 10.804487 10.293127 10.599806 4.736292 6.116635 8.997423 7.641665 8.341990 2.384104 4.522945 1.804780 1.808821 0.000000 C15H23NO 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 0 210.1665999999999 AuxInfo=1/0/N:13,10,17,9,11,12,14,15,6,4,7,5,8,16,3,2,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,13.3,14.3/rA:40ONCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s2s4;s3;s6;s2;s8;s8;s9;s11;s12;s1s14s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7183266 0.2431886 0.2132630 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= 11026 NPrTT= 55041 LenC2= 9991 LenP2D= 32324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.62D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -714.046689462532 -714.147733806821 -0.101044344289 -714.342984988769 -0.195251181947 -714.342652043020 0.000332945748 -714.363238564378 -0.020586521357 -714.363973591291 -0.000735026914 -714.363997831784 -0.000024240492 -714.364007189869 -0.000009358085 -714.364225487733 -0.000218297865 -714.364225470556 0.000000017178 -714.364225768792 -0.000000298236 -714.364225840966 -0.000000072174 -714.364225856380 -0.000000015414 -714.364225856774 -0.000000000394 -714.364225856831 -0.000000000057 -714.364225856813 0.000000000018 -714.364225857 16 7.106029349042e+02 -4.110639342909e+03 1.460706083480e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 939524096 MDV= 664727777 LenX= 664727777 LenY= 664680680 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= 23436 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755433. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.73D-15 1.00D-09 XBig12= 3.12D+02 1.13D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 9.19D+01 2.45D+00. 120 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 4.11D-01 5.65D-02. 120 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 1.64D-04 1.80D-03. 55 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 1.07D-08 8.12D-06. 3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 4.18D-13 4.25D-08. 1 vectors produced by pass 6 Test12= 9.73D-15 1.00D-09 XBig12= 3.63D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 539 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.093 1.011 136.112 0.363 7.464 152.721 354.103 5.039 202.318 -6.776 22.264 302.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3041.200S Sun Nov 5 09:49:26 2017 -18.78665 -13.97652 -9.95674 -9.94744 -9.91290 -9.91011 -9.90689 -9.90421 -9.90139 -9.90102 -9.89906 -9.89808 -9.89606 -9.88714 -9.88637 -9.88357 -9.87754 -0.96166 -0.83787 -0.77279 -0.73098 -0.68989 -0.67672 -0.67223 -0.64819 -0.62615 -0.61195 -0.58100 -0.54866 -0.53517 -0.52102 -0.50585 -0.48759 -0.47252 -0.43828 -0.42513 -0.41839 -0.40840 -0.40637 -0.39885 -0.38656 -0.38014 -0.37125 -0.36840 -0.36389 -0.35794 -0.34943 -0.34354 -0.32624 -0.32325 -0.31537 -0.31221 -0.30718 -0.30308 -0.29686 -0.28768 -0.27667 -0.27472 -0.26778 -0.26351 -0.25665 -0.22041 -0.18306 -0.14911 -0.03268 -0.01871 0.04777 0.07366 0.08380 0.09093 0.09264 0.09733 0.10364 0.10493 0.11028 0.11874 0.12213 0.12731 0.14163 0.14367 0.14895 0.15673 0.16006 0.16374 0.16918 0.17097 0.17255 0.17494 0.17828 0.18263 0.18598 0.19460 0.19731 0.20324 0.20706 0.21478 0.21798 0.22283 0.23010 0.23413 0.23898 0.24128 0.24684 0.25589 0.27396 0.27662 0.28323 0.29287 0.29619 0.29848 0.30569 0.31325 0.31412 0.31829 0.31966 0.33647 0.34777 0.35154 0.36069 0.36547 0.37651 0.38013 0.38638 0.39222 0.40056 0.40107 0.41269 0.41987 0.42992 0.43464 0.43990 0.44656 0.45109 0.45823 0.47093 0.48281 0.49700 0.50914 0.51573 0.52162 0.54008 0.56280 0.57138 0.58614 0.60352 0.61434 0.62995 0.65712 0.65980 0.68835 0.70275 0.74355 0.75422 0.78295 0.79263 0.80392 0.82235 0.83171 0.86642 0.87171 0.88505 0.91429 0.92065 0.93750 0.95526 0.96042 0.97666 0.98252 1.00183 1.03367 1.03982 1.04578 1.05378 1.05899 1.06189 1.08175 1.08829 1.09358 1.10974 1.11682 1.13010 1.14791 1.15996 1.18950 1.19704 1.21370 1.21734 1.24083 1.26593 1.27362 1.30168 1.30824 1.36576 1.40203 1.44056 1.48076 1.54089 1.61121 1.79851 22.33488 22.51532 22.52032 22.54135 22.57010 22.58979 22.60087 22.62659 22.64527 22.67134 22.68567 22.70397 22.73380 22.76049 22.80651 31.55257 41.56532 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 O N 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 -0.267909 -0.049115 0.248798 -0.507122 -0.496034 -0.444056 -0.423938 0.412590 -0.368545 -0.636710 -0.395656 -0.371258 -0.699199 -0.386956 -0.391702 0.320885 -0.537628 0.203511 0.237852 0.182906 0.237293 0.199583 0.199017 0.232126 0.173676 0.191276 0.230255 0.225348 0.226660 0.184087 0.236909 0.233803 0.206890 0.210101 0.217767 0.235625 0.246986 0.243621 0.219784 0.218482 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.267909 -0.049115 0.248798 -0.065760 -0.075835 -0.045455 -0.018137 0.412590 0.052985 -0.000616 -0.158747 -0.137455 -0.064442 -0.151332 -0.144716 0.320885 0.144260 0.00000 -2.80712554e-02 2.04358101e-01 -6.70527146e-01 2.27093218e+02 1.01060357e+00 1.36111955e+02 3.62987104e-01 7.46434566e+00 1.52720940e+02 -7.4282 -6.1577 0.0004 0.0005 0.0009 8.7315 19.4649 42.5364 59.1884 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4979 42.4622 59.1801 85.8756 95.1808 113.2182 129.3351 137.8657 189.5687 205.6987 220.3389 231.4565 234.8536 249.8193 271.7056 291.1157 299.0829 315.2915 347.2450 371.5555 413.7372 442.6853 483.9198 496.7577 544.9295 576.7205 589.6564 634.4063 702.4847 739.2944 747.8081 775.4947 810.6341 814.4458 833.8274 851.0021 871.4964 885.9083 917.6390 934.5764 960.5310 963.8912 977.4522 990.4410 1003.6036 1010.0876 1042.7345 1047.4686 1065.8860 1099.7598 1110.1942 1112.9024 1113.2318 1118.8911 1141.1319 1155.8373 1157.2431 1180.8658 1190.1652 1203.0357 1222.2438 1230.3036 1239.4983 1245.1520 1264.4166 1287.8087 1295.4758 1308.2411 1317.0723 1338.1206 1350.6914 1358.4834 1364.6285 1390.0206 1414.1488 1429.9251 1436.8825 1451.5600 1458.7233 1463.7045 1465.9279 1473.3616 1473.9239 1475.7553 1477.1506 1486.2625 1488.7956 1497.2786 1503.2402 1578.8118 1622.3260 2830.2293 2841.7362 2877.9592 2952.8624 2955.8218 2970.4121 2975.7692 3004.5754 3005.4644 3010.9989 3013.1522 3024.5911 3036.0128 3041.9604 3068.6117 3070.1860 3070.7052 3074.9892 3121.6364 3131.8943 3135.2782 3157.9532 3164.5677 3.1555 3.2777 3.7901 2.4565 2.1294 3.0019 2.7633 2.5780 2.2968 2.6288 1.7424 1.1355 1.3145 1.5629 3.7247 2.3392 2.6173 2.9246 2.4649 3.9370 2.9611 3.3777 3.3690 3.0814 3.6180 2.9853 3.0677 6.5559 2.5896 3.4303 1.2288 4.5256 1.6039 2.4525 1.5370 1.7658 1.7178 2.0145 2.1545 1.4047 1.5169 1.6138 2.1130 7.4651 2.5385 1.5735 2.3080 1.8857 2.4419 1.3969 1.6612 1.9002 1.3091 1.5300 2.4379 1.5445 1.4614 1.3205 1.7143 2.1247 1.9689 2.4111 1.6102 1.7895 1.5066 1.2798 1.2730 1.2781 1.4103 1.4927 1.5055 1.4607 4.9941 1.2128 3.6907 1.1712 1.1675 1.0849 1.0895 1.0500 1.0501 1.0723 1.0581 1.0550 1.0439 1.0809 1.0824 1.2343 1.8819 7.0986 6.3567 1.0667 1.0621 1.0711 1.0583 1.0333 1.0356 1.0628 1.0751 1.0846 1.0875 1.0717 1.0855 1.1001 1.1038 1.1011 1.1010 1.0992 1.1046 1.0990 1.0874 1.0875 1.0946 1.0959 0.0003 0.0035 0.0078 0.0107 0.0114 0.0227 0.0272 0.0289 0.0486 0.0655 0.0498 0.0358 0.0427 0.0575 0.1620 0.1168 0.1379 0.1713 0.1751 0.3202 0.2986 0.3900 0.4648 0.4480 0.6330 0.5850 0.6284 1.5546 0.7529 1.1046 0.4049 1.6036 0.6210 0.9585 0.6296 0.7534 0.7687 0.9315 1.0689 0.7229 0.8246 0.8834 1.1895 4.3146 1.5064 0.9459 1.4785 1.2190 1.6346 0.9954 1.2064 1.3866 0.9558 1.1285 1.8704 1.2157 1.1531 1.0849 1.4307 1.8118 1.7330 2.1503 1.4575 1.6347 1.4192 1.2505 1.2588 1.2888 1.4414 1.5747 1.6183 1.5883 5.4794 1.3806 4.3486 1.4109 1.4202 1.3468 1.3659 1.3254 1.3296 1.3715 1.3543 1.3538 1.3420 1.4067 1.4136 1.6303 2.5056 10.4252 9.8573 5.0345 5.0536 5.2269 5.4369 5.3189 5.3838 5.5450 5.7182 5.7723 5.8089 5.7326 5.8506 5.9742 6.0178 6.1086 6.1145 6.1065 6.1539 6.3095 6.2841 6.2986 6.4314 6.4663 0.6590 0.8602 0.0763 1.8656 1.5923 1.3087 1.4809 1.4659 0.1063 1.3712 4.7753 0.4725 0.8954 3.4629 2.0121 2.4696 0.1317 2.4186 2.2237 0.4454 0.0443 0.5791 0.2376 3.2500 8.4312 16.0227 16.0380 0.8959 5.4887 2.1079 10.1335 4.6759 8.6258 21.3417 43.4390 4.7970 1.0524 8.4480 2.5576 1.0245 2.6591 2.6324 7.2524 36.1438 14.5842 4.4865 4.8043 15.1337 0.9587 6.9708 3.9079 9.7565 0.7261 4.0752 7.9852 1.6359 2.6102 99.6986 6.3174 8.0857 9.8249 126.4376 36.3034 14.6125 4.6547 0.5620 1.5025 1.4805 14.4415 4.7333 4.8811 2.9061 10.1660 10.9998 2.4278 0.3907 9.1788 8.2274 5.0560 22.9382 12.9560 57.5090 3.8226 5.2980 12.8257 6.1769 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