Gaussian 09 GINC-KIMIK2035 CBGUSER 000053044 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,13,9,11,10,12,6,7,4,5,8,14,3,2,1/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,15.1/rA:37OO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s3;s1;s15;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12802.inp" -scrdir="/scratch/" chk=000053044.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000053044 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 16 16 14 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 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 14 15 14 8 14 32 8 9 10 17 8 11 12 18 9 11 13 19 10 12 13 20 21 22 23 24 25 26 27 28 29 30 31 16 33 34 35 36 37 1.3667 1.432 1.2267 1.4426 1.3801 1.0145 1.5449 1.5413 1.5418 1.0964 1.5448 1.5412 1.5418 1.0965 1.5396 1.5397 1.5383 1.0957 1.5379 1.538 1.5385 1.0957 1.0986 1.095 1.0978 1.097 1.0968 1.0963 1.0974 1.0969 1.0969 1.0969 1.097 1.5138 1.0958 1.0957 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 8 8 14 8 8 8 9 9 10 8 8 8 11 11 12 9 9 9 11 11 13 10 10 10 12 12 13 3 3 3 4 4 5 4 4 4 6 6 22 4 4 4 7 7 24 5 5 5 6 6 26 5 5 5 7 7 28 6 6 6 7 7 30 1 1 2 1 1 1 16 16 33 15 15 15 35 35 36 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 15 15 15 15 15 15 16 16 16 16 16 16 15 14 32 32 9 10 17 10 17 17 11 12 18 12 18 18 11 13 19 13 19 19 12 13 20 13 20 20 4 5 21 5 21 21 6 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 2 3 3 16 33 34 33 34 34 35 36 37 36 37 37 115.8474 123.7912 119.3981 116.7605 108.4731 110.3558 110.1826 108.6967 109.3855 109.7135 108.4732 110.3538 110.3764 108.6961 109.3554 109.5512 109.4103 109.0887 109.7786 109.086 109.7957 109.6634 109.2773 109.1567 109.7515 109.1535 109.752 109.7322 112.7922 112.1237 106.6298 109.5716 107.7669 107.6952 110.1278 111.7108 109.385 110.2354 109.4253 105.8502 110.183 109.9773 109.7755 110.0118 109.9294 106.9082 110.1294 110.8545 109.6697 110.0861 109.6896 106.3383 110.1864 109.9723 109.7753 110.0068 109.9362 106.9081 110.0074 109.9906 109.9968 109.9736 109.9736 106.849 124.5832 109.751 125.6657 109.0086 109.4432 109.4494 109.749 109.752 109.4241 110.9595 110.6016 110.605 108.8437 108.8459 106.8712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 15 15 14 14 14 14 14 14 32 32 32 8 8 32 32 9 9 9 10 10 10 17 17 17 8 8 8 10 10 10 17 17 17 8 8 8 9 9 9 17 17 17 11 11 11 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 11 11 11 18 18 18 11 11 11 13 13 13 19 19 19 9 9 9 13 13 13 19 19 19 9 9 9 11 11 11 19 19 19 12 12 12 13 13 13 20 20 20 10 10 10 13 13 13 20 20 20 10 10 10 12 12 12 20 20 20 1 1 1 33 33 33 34 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 14 14 15 15 15 8 8 8 8 8 8 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 2 3 16 33 34 4 5 21 4 5 21 1 2 1 2 3 5 21 3 5 21 3 5 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 3 4 21 3 4 21 3 4 21 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 4 22 23 4 22 23 4 22 23 5 26 27 5 26 27 5 26 27 7 30 31 7 30 31 7 30 31 4 24 25 4 24 25 4 24 25 5 28 29 5 28 29 5 28 29 6 30 31 6 30 31 6 30 31 35 36 37 35 36 37 35 36 37 -0.0101 -179.9909 -179.9947 -59.9543 59.9576 -147.9526 87.7793 -29.857 34.7088 -89.5592 152.8045 -179.9974 0.0221 -2.5943 177.4252 -64.3316 61.3265 178.2415 176.6932 -57.6488 59.2662 55.3809 -178.961 -62.0461 -60.1672 62.6821 179.5377 59.8483 -177.3025 -60.4468 179.623 -57.5278 59.3279 59.0391 -179.523 -62.1648 -59.8 61.6379 178.9961 -179.3702 -57.9324 59.4259 64.7145 -61.3261 -178.2862 -176.3121 57.6474 -59.3127 -55.0769 178.8826 61.9225 60.1669 -61.9093 -179.0294 -59.8459 178.0779 60.9578 -179.4056 58.5181 -58.602 -59.0397 179.5298 62.1747 59.798 -61.6324 -178.9876 179.2355 57.8051 -59.5501 59.2558 -64.4551 179.5266 -60.006 176.283 60.2647 179.806 56.0951 -59.9232 -59.2563 63.2737 179.952 60.0072 -177.4628 -60.7845 -179.7961 -57.2661 59.4122 59.7296 -178.9855 -61.5593 -59.7335 61.5514 178.9777 179.9884 -58.7267 58.6996 -59.4276 179.1551 61.6843 59.8778 -61.5395 -179.0103 -179.8245 58.7582 -58.7126 59.4295 -179.1606 -61.6888 -59.8779 61.5321 179.0038 179.826 -58.764 58.7077 -59.6896 179.0153 61.6132 59.6925 -61.6025 -179.0047 -179.9992 58.7058 -58.6964 -179.9996 -59.1027 59.0985 60.1489 -178.9542 -60.753 -60.1389 60.758 178.9592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8786 LenP2D= 29285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.21D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00584 0.00932 0.00945 0.00983 0.01082 0.01092 0.01236 0.01302 0.01359 0.01964 0.02088 0.02639 0.02690 0.03808 0.03900 0.03925 0.04480 0.04586 0.04597 0.04617 0.04638 0.04652 0.04676 0.04701 0.04741 0.04897 0.05166 0.05188 0.05321 0.05474 0.05665 0.05722 0.05808 0.06002 0.06029 0.06049 0.06854 0.07194 0.07266 0.07472 0.07787 0.07801 0.07811 0.07827 0.07876 0.07996 0.08465 0.08638 0.08662 0.09082 0.09131 0.10890 0.11719 0.13566 0.14618 0.15654 0.15750 0.15989 0.16015 0.16281 0.20312 0.21911 0.22476 0.24794 0.24922 0.25112 0.25399 0.25540 0.25663 0.25916 0.26176 0.26276 0.26720 0.28266 0.28506 0.28721 0.29781 0.30545 0.33749 0.33922 0.33960 0.33993 0.34014 0.34020 0.34026 0.34036 0.34055 0.34065 0.34076 0.34113 0.34130 0.34162 0.34172 0.34172 0.34231 0.34243 0.34394 0.35301 0.36567 0.38376 0.45416 0.47011 0.50669 0.81598 RFO step: Lambda=-1.12587617D-07. 1 2 3 0.00096003 0.00000120 0.00000000 0.00000101 0.00000022 0.00000022 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 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 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.67322 2.81175 2.38094 2.78718 2.59477 1.92821 2.93971 2.94006 2.93670 2.09402 2.95019 2.93287 2.93450 2.09077 2.93662 2.93737 2.93561 2.09374 2.93545 2.93528 2.93663 2.09353 2.09266 2.09785 2.09421 2.09456 2.09455 2.09459 2.09413 2.09430 2.09495 2.09474 2.09552 2.88422 2.08861 2.08933 2.08894 2.08570 2.08560 2.00786 2.13134 2.09777 2.05271 1.93078 1.89402 1.90115 1.90122 1.92071 1.91575 1.92237 1.89208 1.89165 1.91283 1.92605 1.91846 1.90874 1.90705 1.91087 1.91049 1.91370 1.91294 1.90570 1.90814 1.91081 1.91052 1.91418 1.91443 1.93220 1.96700 1.85894 1.90786 1.90894 1.88721 1.91463 1.94722 1.90597 1.92029 1.92192 1.85297 1.91826 1.91063 1.92064 1.92104 1.92208 1.87066 1.91648 1.92559 1.91325 1.92538 1.91942 1.86310 1.91594 1.91354 1.92114 1.92166 1.92285 1.86823 1.91364 1.91834 1.92081 1.91924 1.92060 1.87087 2.16752 1.90771 2.20794 1.86063 1.89884 1.89686 1.96142 1.95928 1.88518 1.91758 1.93615 1.93431 1.89124 1.89178 1.89159 0.01207 -3.12406 -3.07176 -0.95268 1.09600 -2.68715 1.45316 -0.61349 0.51198 -1.63089 2.58564 -3.10975 0.03746 -0.02428 3.12293 -1.16409 1.01278 3.07597 3.03428 -1.07203 0.99116 0.94925 3.12611 -1.09388 -1.03055 1.10195 -3.13837 1.04992 -3.10076 -1.05790 -3.13224 -0.99974 1.04312 1.05599 -3.11526 -1.06365 -1.04725 1.06469 3.11629 3.13186 -1.03939 1.01222 1.13917 -1.01726 -3.09398 -3.05123 1.07552 -1.00120 -0.96950 -3.12594 1.08052 1.04312 -1.08270 -3.12959 -1.03706 3.12031 1.07342 3.13104 1.00522 -1.04167 -1.06084 3.10926 1.05858 1.03789 -1.07519 -3.12587 -3.12563 1.04447 -1.00621 1.03809 -1.11038 3.13623 -1.05280 3.08193 1.04535 3.13522 0.98675 -1.04983 -1.04880 1.07715 3.12764 1.03997 -3.11727 -1.06677 3.13899 -1.01825 1.03225 1.04675 -3.12478 -1.06818 -1.04306 1.06861 3.12520 3.14064 -1.03088 1.02572 -1.04368 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2.09429 2.09490 2.09470 2.09547 2.88426 2.08864 2.08936 2.08894 2.08564 2.08553 2.00807 2.13130 2.09783 2.05281 1.93077 1.89393 1.90115 1.90126 1.92078 1.91576 1.92231 1.89195 1.89153 1.91297 1.92613 1.91854 1.90868 1.90707 1.91087 1.91049 1.91372 1.91295 1.90578 1.90816 1.91077 1.91047 1.91413 1.91446 1.93211 1.96680 1.85906 1.90796 1.90907 1.88718 1.91467 1.94722 1.90594 1.92017 1.92192 1.85308 1.91820 1.91067 1.92065 1.92097 1.92211 1.87070 1.91651 1.92550 1.91323 1.92537 1.91939 1.86322 1.91590 1.91364 1.92118 1.92156 1.92283 1.86824 1.91366 1.91831 1.92082 1.91922 1.92055 1.87092 2.16728 1.90810 2.20779 1.86088 1.89902 1.89705 1.96134 1.95912 1.88484 1.91756 1.93608 1.93428 1.89122 1.89178 1.89176 0.01131 -3.12494 -3.07068 -0.95146 1.09702 -2.68846 1.45194 -0.61464 0.50781 -1.63498 2.58164 -3.11122 0.03586 -0.02297 3.12412 -1.16398 1.01263 3.07591 3.03441 -1.07217 0.99112 0.94942 3.12603 -1.09387 -1.03044 1.10193 -3.13827 1.04993 -3.10089 -1.05790 -3.13216 -0.99980 1.04319 1.05595 -3.11540 -1.06371 -1.04724 1.06460 3.11629 3.13176 -1.03959 1.01211 1.13906 -1.01718 -3.09409 -3.05128 1.07566 -1.00125 -0.96960 -3.12584 1.08043 1.04317 -1.08260 -3.12957 -1.03690 3.12052 1.07354 3.13095 1.00518 -1.04179 -1.06086 3.10933 1.05854 1.03781 -1.07519 -3.12598 -3.12547 1.04472 -1.00606 1.03814 -1.11027 3.13627 -1.05273 3.08205 1.04540 3.13527 0.98686 -1.04979 -1.04895 1.07690 3.12752 1.03981 -3.11752 -1.06691 3.13886 -1.01848 1.03214 1.04667 -3.12487 -1.06822 -1.04308 1.06856 3.12521 3.14058 -1.03096 1.02569 -1.04370 3.13385 1.07508 1.04604 -1.05960 -3.11836 -3.13949 1.03805 -1.02071 1.04703 -3.12792 -1.07138 -1.04128 1.06695 3.12350 3.14076 -1.03420 1.02235 -1.04250 3.12959 1.07255 1.04435 -1.06674 -3.12379 -3.13789 1.03420 -1.02284 -3.13861 -1.04796 1.05437 1.06547 -3.12706 -1.02474 -1.06317 1.02748 3.12981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000015 0.006934 0.000960 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.111501e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 9 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 14 15 14 8 14 32 8 9 10 17 8 11 12 18 9 11 13 19 10 12 13 20 21 22 23 24 25 26 27 28 29 30 31 16 33 34 35 36 37 1.4146 1.4879 1.2599 1.4749 1.3731 1.0204 1.5556 1.5558 1.554 1.1081 1.5612 1.552 1.5529 1.1064 1.554 1.5544 1.5535 1.108 1.5534 1.5533 1.554 1.1078 1.1074 1.1101 1.1082 1.1084 1.1084 1.1084 1.1082 1.1083 1.1086 1.1085 1.1089 1.5263 1.1052 1.1056 1.1054 1.1037 1.1037 -DE/DX = 0.0|-DE/DX = -0.0001|-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 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 14 8 8 14 8 8 8 9 9 10 8 8 8 11 11 12 9 9 9 11 11 13 10 10 10 12 12 13 3 3 3 4 4 5 4 4 4 6 6 22 4 4 4 7 7 24 5 5 5 6 6 26 5 5 5 7 7 28 6 6 6 7 7 30 1 1 2 1 1 1 16 16 33 15 15 15 35 35 36 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 15 15 15 15 15 15 16 16 16 16 16 16 15 14 32 32 9 10 17 10 17 17 11 12 18 12 18 18 11 13 19 13 19 19 12 13 20 13 20 20 4 5 21 5 21 21 6 22 23 22 23 23 7 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 2 3 3 16 33 34 33 34 34 35 36 37 36 37 37 115.042 122.1166 120.1936 117.6115 110.6258 108.5195 108.9279 108.9319 110.0488 109.7644 110.1438 108.4081 108.3837 109.597 110.3543 109.9194 109.3625 109.2661 109.4846 109.4628 109.6469 109.6035 109.1885 109.3281 109.4812 109.4648 109.6742 109.6889 110.707 112.701 106.5094 109.3124 109.3742 108.1293 109.7004 111.5674 109.2039 110.0248 110.1182 106.1673 109.9084 109.4711 110.0447 110.0673 110.1268 107.1807 109.8064 110.328 109.6209 110.3161 109.9748 106.7478 109.7751 109.6375 110.0731 110.1031 110.1713 107.0418 109.6433 109.9125 110.0541 109.9642 110.0424 107.193 124.1899 109.3039 126.5054 106.6065 108.7954 108.6823 112.3813 112.2583 108.0131 109.8694 110.9333 110.8276 108.3602 108.3912 108.3803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 15 15 14 14 14 14 14 14 32 32 32 8 8 32 32 9 9 9 10 10 10 17 17 17 8 8 8 10 10 10 17 17 17 8 8 8 9 9 9 17 17 17 11 11 11 12 12 12 18 18 18 8 8 8 12 12 12 18 18 18 8 8 8 11 11 11 18 18 18 11 11 11 13 13 13 19 19 19 9 9 9 13 13 13 19 19 19 9 9 9 11 11 11 19 19 19 12 12 12 13 13 13 20 20 20 10 10 10 13 13 13 20 20 20 10 10 10 12 12 12 20 20 20 1 1 1 33 33 33 34 34 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 14 14 15 15 15 8 8 8 8 8 8 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 2 3 16 33 34 4 5 21 4 5 21 1 2 1 2 3 5 21 3 5 21 3 5 21 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 3 4 21 3 4 21 3 4 21 6 26 27 6 26 27 6 26 27 7 28 29 7 28 29 7 28 29 4 22 23 4 22 23 4 22 23 5 26 27 5 26 27 5 26 27 7 30 31 7 30 31 7 30 31 4 24 25 4 24 25 4 24 25 5 28 29 5 28 29 5 28 29 6 30 31 6 30 31 6 30 31 35 36 37 35 36 37 35 36 0.6917 -178.9957 -175.9988 -54.5844 62.7964 -153.9623 83.2601 -35.1505 29.3345 -93.4432 148.1463 -178.1755 2.1462 -1.3912 178.9306 -66.6974 58.028 176.2402 173.8517 -61.4229 56.7893 54.3878 179.1131 -62.6746 -59.0459 63.1373 -179.8154 60.1562 -177.6606 -60.6133 -179.4643 -57.2811 59.7662 60.504 -178.4911 -60.9426 -60.0029 61.002 178.5505 179.4425 -59.5526 57.9959 65.2699 -58.2849 -177.2723 -174.8226 61.6227 -57.3647 -55.5485 -179.1032 61.9094 59.7662 -62.0343 -179.3126 -59.419 178.7805 61.5023 179.3953 57.5948 -59.6834 -60.7819 178.1475 60.652 59.4668 -61.6038 -179.0992 -179.0854 59.844 -57.6515 59.478 -63.62 179.6927 -60.3207 176.5813 59.894 179.6347 56.5367 -60.1506 -60.0918 61.7159 179.2006 59.586 -178.6064 -61.1217 179.851 -58.3413 59.1434 59.9741 -179.0364 -61.2023 -59.7628 61.2266 179.0607 179.9456 -59.0649 58.7692 -59.7986 179.5556 61.5988 59.9349 -60.7108 -178.6676 -179.8801 59.4741 -58.4827 59.9872 -179.223 -61.3878 -59.662 61.1278 178.9631 179.9499 -59.2603 58.575 -59.7325 179.3093 61.451 59.8308 -61.1274 -178.9856 -179.7901 59.2517 -58.6065 -179.8545 -60.0634 60.3828 61.0403 -179.1685 -58.7223 -60.9576 58.8336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:16,15,13,9,11,10,12,6,7,4,5,8,14,3,2,1/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,15.1/rA:37OO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s3;s1;s15;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296849 0.000000 2.246633 2.320282 0.000000 4.664357 4.300745 2.488850 0.000000 4.424760 3.555454 2.479116 2.524264 0.000000 5.586833 5.579115 3.597960 2.525688 2.525738 0.000000 6.545832 5.639248 4.325748 2.525590 2.525659 2.520449 0.000000 3.628819 2.904739 1.442591 1.544869 1.544798 2.947173 2.973444 0.000000 4.995166 5.185896 2.990033 1.541254 2.952936 1.539638 2.946477 2.504194 0.000000 6.042099 5.248913 3.829683 1.541790 2.951172 2.946611 1.537944 2.533929 2.505206 0.000000 4.773185 4.589499 2.981947 2.952894 1.541220 1.539702 2.946498 2.504112 2.513324 3.546924 0.000000 5.860240 4.661780 3.823355 2.951081 1.541771 2.946600 1.537986 2.533824 3.546888 2.508477 2.505154 0.000000 6.772993 6.330595 4.622149 2.953768 2.953797 1.538259 1.538502 3.560952 2.507146 2.507023 2.507157 2.507007 0.000000 1.366652 1.226661 1.380150 3.741914 3.321359 4.886420 5.424981 2.490087 4.370159 4.960674 4.017524 4.653599 5.865059 0.000000 1.432007 2.701657 3.568596 5.987073 5.555428 6.953603 7.777840 4.848234 6.414673 7.294058 6.015582 6.946345 8.098705 2.371675 0.000000 2.398787 4.191372 4.634675 7.004407 6.737481 7.788114 8.933276 6.027552 7.201231 8.418898 6.943020 8.199524 9.074534 3.665581 1.513753 0.000000 4.627533 4.432250 2.726331 1.096369 3.482717 3.475422 3.477503 2.181140 2.167774 2.172447 3.947023 3.946919 3.940896 3.837390 5.904713 6.850655 0.000000 4.208596 3.102602 2.714752 3.484324 1.096458 3.475297 3.476322 2.183607 3.948266 3.947266 2.167424 2.170419 3.939619 3.107447 5.134208 6.378730 4.331082 0.000000 6.121601 6.411634 4.348741 3.478326 3.478495 1.095694 3.472593 3.934337 2.170882 3.937487 2.171156 3.937593 2.168198 5.613055 7.490149 8.161144 4.310672 4.310622 0.000000 7.573318 6.500213 5.363244 3.477988 3.478041 3.473059 1.095656 3.967512 3.937285 2.169016 3.937298 2.169061 2.169261 6.402466 8.766263 9.966248 4.313262 4.311564 4.308761 0.000000 3.887142 2.563512 2.048190 2.151581 2.150578 3.926255 3.312544 1.098593 3.449404 2.734474 3.448743 2.733636 4.265171 2.589009 4.900811 6.222426 2.498868 2.499808 4.961382 4.125013 0.000000 4.357416 5.016792 2.699035 2.196149 3.381659 2.176168 3.961374 2.783337 1.094989 3.477382 2.789779 4.320070 3.465949 4.013392 5.788511 6.402405 2.512352 4.203320 2.485355 4.990688 3.786086 0.000000 5.915849 6.169837 3.980763 2.168808 3.946176 2.167906 3.316249 3.462738 1.097773 2.733611 3.467927 4.274682 2.736702 5.350659 7.338846 8.049488 2.489989 4.984809 2.498575 4.124417 4.288468 1.749492 0.000000 6.826792 6.222007 4.649750 2.176267 3.952883 3.337981 2.173321 3.488411 2.752344 1.096977 4.291518 3.467589 2.755817 5.845139 8.120857 9.158717 2.495169 4.990190 4.148411 2.497626 3.735412 3.750564 2.522691 0.000000 6.205827 5.081836 4.109108 2.173562 3.341686 3.947986 2.172142 2.787622 3.464557 1.096804 4.291551 2.757710 3.465863 5.021620 7.333232 8.560193 2.501510 4.160416 4.981036 2.496000 2.533417 4.329884 3.734304 1.762440 0.000000 4.072639 4.352231 2.668577 3.365307 2.186383 2.175313 3.956129 2.764769 2.778231 4.308317 1.096308 3.472339 3.466483 3.590074 5.307789 6.084253 4.183155 2.505864 2.491319 4.987081 3.767642 2.606272 3.777612 5.025864 5.029794 0.000000 5.588053 5.297286 3.968369 3.949697 2.172175 2.171094 3.325433 3.464535 3.469729 4.281663 1.097431 2.742009 2.744900 4.851136 6.729613 7.644319 4.986556 2.489034 2.499437 4.134498 4.290460 3.785498 4.308265 5.000717 5.000449 1.755888 0.000000 6.548461 5.357892 4.640722 3.952676 2.176136 3.337807 2.173243 3.488210 4.291321 3.467480 2.752148 1.096910 2.755627 5.393368 7.578465 8.809787 4.989778 2.491805 4.148427 2.497599 3.734326 5.036354 4.993508 4.313578 3.756973 3.751425 2.531865 0.000000 6.025822 4.461493 4.103181 3.341760 2.173582 3.948078 2.172304 2.787624 4.291668 2.757881 3.464552 1.096856 3.465956 4.713100 6.981314 8.340755 4.160106 2.499900 4.981210 2.496145 2.532585 5.043244 4.993475 3.757211 2.552306 4.322212 3.741963 1.762426 0.000000 7.390640 6.882532 5.329614 3.955065 3.345907 2.173296 2.173293 4.305578 3.466934 3.466214 2.755242 2.755861 1.096934 6.485090 8.664792 9.643750 4.985211 4.148157 2.496053 2.496909 4.984768 4.313978 3.738120 3.754979 4.312007 3.747225 2.536397 2.549210 3.754606 0.000000 7.492982 7.173491 5.332994 3.346106 3.955256 2.173447 2.173364 4.305804 2.755452 2.756025 3.467097 3.466301 1.097030 6.643235 8.863404 9.775802 4.150525 4.984347 2.496023 2.496897 4.985265 3.741183 2.527512 2.549512 3.754688 4.314116 3.745613 3.754852 4.312218 1.761913 0.000000 2.330552 3.182897 1.014494 2.680816 3.028528 3.419713 4.682491 2.132383 2.683800 4.167575 3.029738 4.397849 4.673156 2.048142 3.760933 4.530852 2.837421 3.387923 3.963976 5.761843 2.937564 2.051959 3.609351 4.824195 4.639642 2.483661 4.047921 5.163698 4.851167 5.404938 5.275411 0.000000 2.072671 2.676032 3.910933 6.369364 5.489770 7.117260 7.865838 5.059195 6.799990 7.574257 5.987797 6.855867 8.206699 2.651833 1.095756 2.147809 6.449332 4.872198 7.660117 8.822627 5.081905 6.253370 7.799187 8.485267 7.596927 5.305008 6.554406 7.360243 6.867770 8.653287 9.064434 4.227819 0.000000 2.072674 2.676014 3.910912 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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 H 1S|2S|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 1.13225 0.85944 0.94252 0.86425 0.99254 1.18852 1.29241 0.14583 0.38711 0.46796 1.13244 0.85927 0.96897 0.83823 1.28887 1.05038 1.07539 0.42914 0.22409 0.40014 1.15905 0.83119 0.81603 0.72038 0.95825 0.98628 1.20137 0.11656 0.14082 0.49009 1.17428 0.81409 0.71925 0.59171 0.87261 0.85936 0.90083 0.05595 0.00620 0.16640 1.17430 0.81407 0.72114 0.58312 0.88392 0.87195 0.87476 0.08172 0.04345 0.09191 1.17429 0.81415 0.72077 0.56916 0.86222 0.90528 0.86276 0.01293 0.12805 0.03229 1.17429 0.81416 0.72076 0.57335 0.89900 0.87483 0.85753 0.10603 0.05273 0.01616 1.17429 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0.51207 0.27380 0.51290 0.25992 0.51296 0.26052 0.9330 2.2242 0.1925 2.4197 -87.2286 -101.6894 -95.4375 -4.8013 0.9300 -0.1289 7.5566 -6.9042 -0.6523 -4.8013 0.9300 -0.1289 -66.7009 5.0867 0.9868 16.3105 3.9649 -2.0121 0.3442 -3.7433 2.9008 1.8595 -4321.5507 -739.0770 -555.4332 23.9653 18.4888 -8.5379 -6.7044 -10.3016 3.7468 -953.2913 -867.8019 -211.7155 1.8391 -0.9141 11.2073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:16,15,13,9,11,10,12,6,7,4,5,8,14,3,2,1/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,15.1/rA:37OO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s3;s1;s15;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364672 0.000000 2.273926 2.351851 0.000000 4.712233 4.348273 2.493572 0.000000 4.462453 3.516704 2.527818 2.542363 0.000000 5.680760 5.608868 3.683301 2.542731 2.541599 0.000000 6.598153 5.618377 4.361943 2.544012 2.540909 2.539921 0.000000 3.683302 2.916663 1.474911 1.555629 1.561172 2.995588 2.971353 0.000000 5.086622 5.257825 3.053830 1.555813 2.980496 1.553992 2.974257 2.558453 0.000000 6.085691 5.261661 3.837453 1.554034 2.974405 2.972738 1.553373 2.524031 2.530701 0.000000 4.842756 4.583501 3.068723 2.973559 1.552006 1.554392 2.976113 2.552411 2.536281 3.581357 0.000000 5.892742 4.597208 3.857959 2.975657 1.552870 2.976501 1.553281 2.525820 3.586012 2.532139 2.537086 0.000000 6.861754 6.341250 4.697776 2.980320 2.976749 1.553459 1.554000 3.594817 2.534008 2.534917 2.537417 2.536983 0.000000 1.414609 1.259940 1.373095 3.755099 3.303800 4.926856 5.419156 2.492812 4.423509 4.958400 4.034921 4.624476 5.894221 0.000000 1.487912 2.769402 3.637522 6.083782 5.605995 7.078993 7.851071 4.931784 6.555475 7.374274 6.102001 6.983828 8.212773 2.448850 0.000000 2.416905 4.260707 4.681604 7.085279 6.763476 7.887635 8.995089 6.098119 7.318946 8.491937 6.994934 8.223877 9.170549 3.726486 1.526266 0.000000 4.654368 4.494095 2.693494 1.108108 3.502755 3.509875 3.508131 2.183166 2.197842 2.192612 3.975324 3.974829 3.985844 3.843622 5.992309 6.929291 0.000000 4.201920 2.992057 2.735752 3.495512 1.106386 3.509631 3.505375 2.179640 3.979670 3.970113 2.197116 2.192301 3.984468 3.042357 5.124490 6.346766 4.333755 0.000000 6.238271 6.460492 4.454986 3.505586 3.504924 1.107961 3.503892 4.000136 2.188851 3.975064 2.191301 3.979474 2.189920 5.676227 7.640229 8.282942 4.356127 4.357601 0.000000 7.629153 6.474332 5.403021 3.505755 3.504698 3.504361 1.107847 3.968426 3.975002 2.188178 3.980264 2.190592 2.191414 6.398305 8.838064 10.031206 4.351810 4.352636 4.351101 0.000000 3.952893 2.594290 2.080853 2.188434 2.177030 3.975207 3.299072 1.107388 3.514734 2.723296 3.499821 2.710613 4.291111 2.609398 4.989418 6.307752 2.528684 2.500586 5.027874 4.104584 0.000000 4.455737 5.110665 2.771510 2.218728 3.409098 2.197444 3.999571 2.852502 1.110136 3.514377 2.806984 4.363409 3.504058 4.083364 5.942117 6.527151 2.545775 4.228435 2.506883 5.040471 3.872251 0.000000 6.015101 6.253943 4.040938 2.186993 3.983849 2.197203 3.352257 3.514954 1.108207 2.761275 3.505761 4.323579 2.773788 5.412274 7.493687 8.187690 2.524431 5.027597 2.530546 4.168086 4.349569 1.773594 0.000000 6.882125 6.257645 4.663486 2.189034 3.982465 3.360212 2.196145 3.492068 2.768252 1.108394 4.327254 3.502087 2.780890 5.858775 8.220528 9.252506 2.521272 5.022558 4.179270 2.524805 3.739632 3.781456 2.535110 0.000000 6.231901 5.084833 4.099324 2.196429 3.374967 3.986197 2.196903 2.768303 3.501568 1.108386 4.336856 2.786081 3.504700 5.005987 7.391247 8.617150 2.520037 4.185795 5.030798 2.519317 2.501658 4.376527 3.770756 1.784051 0.000000 4.137220 4.356432 2.753988 3.375288 2.198298 2.200248 3.990206 2.814935 2.794638 4.338198 1.108411 3.507430 3.507976 3.610777 5.393631 6.127386 4.194742 2.528222 2.524861 5.036090 3.826060 2.607995 3.810031 5.056910 5.067961 0.000000 5.656644 5.269722 4.062240 3.983946 2.189020 2.195681 3.368974 3.515337 3.504464 4.331356 1.108165 2.783946 2.785998 4.864868 6.802302 7.680765 5.028733 2.530554 2.524666 4.191875 4.339955 3.812078 4.359871 5.053389 5.060657 1.778904 0.000000 6.589427 5.281220 4.695118 3.986318 2.190060 3.370745 2.196419 3.496093 4.336523 3.502235 2.785311 1.108255 2.787432 5.370174 7.613216 8.828701 5.028965 2.526076 4.191769 2.526770 3.723783 5.084667 5.050897 4.358670 3.797101 3.793928 2.572252 0.000000 6.036252 4.375766 4.115296 3.371929 2.195930 3.988226 2.197554 2.766535 4.338588 2.785046 3.505442 1.108600 3.506795 4.665153 6.990390 8.344311 4.186722 2.518860 5.033751 2.523582 2.483741 5.093789 5.048193 3.798021 2.579091 4.361824 3.793067 1.782515 0.000000 7.482070 6.875245 5.417108 3.989668 3.368313 2.194300 2.195442 4.343656 3.502489 3.503458 2.785822 2.785603 1.108490 6.512147 8.771471 9.730588 5.037722 4.198017 2.521853 2.525594 5.010324 4.357891 3.786869 3.793341 4.359108 3.794994 2.574630 2.576364 3.796276 0.000000 7.595182 7.207180 5.411698 3.377627 3.988858 2.196431 2.196756 4.347114 2.783883 2.787087 3.506608 3.505899 1.108902 6.687673 8.998739 9.896716 4.203117 5.037819 2.522319 2.522844 5.018537 3.784331 2.562454 2.572695 3.795706 4.363495 3.796883 3.797967 4.361535 1.784685 0.000000 2.353586 3.226610 1.020365 2.664541 3.116999 3.556886 4.747755 2.174914 2.756185 4.173315 3.181891 4.473845 4.792564 2.055539 3.838260 4.580986 2.751139 3.459585 4.131187 5.830869 2.966232 2.133370 3.667437 4.826565 4.619876 2.646687 4.216065 5.272978 4.894766 5.550606 5.388431 0.000000 2.120175 2.651384 3.945006 6.406846 5.478220 7.185316 7.868658 5.082305 6.886142 7.588233 6.020407 6.822436 8.254618 2.674017 1.105247 2.199021 6.482134 4.804171 7.757941 8.820759 5.103824 6.359498 7.899653 8.519738 7.588575 5.351222 6.571846 7.322639 6.803890 8.692577 9.133649 4.297399 0.000000 2.119006 2.770013 3.970052 6.259158 5.993826 7.597771 8.083215 5.142254 6.946931 7.467427 6.696188 7.243628 8.617709 2.733126 1.105625 2.197787 6.033620 5.542852 8.258819 9.013079 4.982063 6.419766 7.836828 8.301941 7.332799 6.108723 7.453320 7.954788 7.096508 9.242435 9.371746 4.295885 1.788781 0.000000 3.390342 4.899323 5.661394 8.089792 7.658121 8.923867 9.941236 7.033231 8.388976 9.455257 7.960929 9.087274 10.176254 4.585052 2.167554 1.105417 7.924416 7.145078 9.334261 10.954277 7.146152 7.620369 9.270977 10.246942 9.512740 7.108798 8.593581 9.659419 9.136287 10.706323 10.933693 5.642681 2.547909 2.545766 0.000000 2.670516 4.719192 4.797461 7.032085 7.104302 7.997655 9.153987 6.246468 7.239862 8.491265 7.296444 8.548466 9.304836 4.027840 2.179763 1.103705 6.723859 6.841920 8.370530 10.199203 6.477728 6.389732 8.002691 9.151531 8.630254 6.433330 8.085581 9.245592 8.683821 9.960446 9.931186 4.549723 3.113890 2.547675 1.791290 0.000000 2.671574 4.650331 4.777514 7.165035 6.675499 7.607944 8.965975 6.197974 7.182871 8.598804 6.682272 8.195132 8.970598 3.988177 2.178391 1.103652 7.130421 6.258569 7.877848 10.030519 6.572451 6.330574 8.065725 9.350858 8.849606 5.719570 7.281465 8.708008 8.446783 9.453275 9.708012 4.552222 2.547001 3.112184 1.791597 1.790085 0.000000 1.3003652 0.2629677 0.2539319 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= 199 199 200 200 200 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8768 LenP2D= 29157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.31D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 198 198 198 198 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -711.867942015479 -711.857874159649 0.010067855830 -712.178445064981 -0.320570905332 -712.134459552043 0.043985512939 -712.260360600428 -0.125901048386 -712.275682289615 -0.015321689187 -712.276080999199 -0.000398709583 -712.276099108040 -0.000018108842 -712.276100870361 -0.000001762321 -712.276423532602 -0.000322662240 -712.276425681765 -0.000002149163 -712.276425165338 0.000000516427 -712.276425865112 -0.000000699774 -712.276425879854 -0.000000014742 -712.276425883082 -0.000000003228 -712.276425883236 -0.000000000154 -712.276425883243 -0.000000000007 -712.276425883 17 7.095516026853e+02 -4.061272059889e+03 1.438842118352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.67057806e-01 8.75084591e-01 7.57236349e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 7 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 0.000221658 0.031797093 0.003560740 -0.005588411 -0.048944386 -0.005505446 -0.014061564 0.010480518 0.002920552 -0.000094141 0.007952639 -0.003946610 0.006411737 0.006176080 -0.004984960 -0.000412566 -0.002827426 0.000208103 -0.001109006 0.001339660 -0.000735594 0.007089740 -0.020511044 0.003012959 0.005264039 0.003054859 0.002217463 -0.002936210 -0.003102100 -0.000675442 0.000946273 0.001368494 -0.003546991 -0.002447337 -0.002084277 0.002494303 0.002687160 0.001258955 -0.000212702 0.032509526 0.023947197 0.006052819 -0.023754073 -0.007392780 -0.003748810 0.004441130 0.008641196 0.001507506 -0.004619480 -0.000927278 0.005846689 -0.005867633 -0.003722444 -0.001151678 0.001337512 0.007053735 -0.002591688 0.006462036 -0.004052585 0.000783783 -0.001991155 -0.006571861 0.001588724 -0.007716625 0.005450769 -0.000327771 0.003979967 0.003507738 0.004692924 0.003507671 0.004144316 0.004729158 -0.001266256 -0.007067424 0.003057324 -0.006968636 0.003373029 -0.000965332 0.002788650 -0.000593496 -0.006507940 0.002238202 -0.000514449 -0.006762864 -0.001311216 -0.007405446 0.002481389 0.003116920 -0.000518767 -0.006801255 0.005047147 0.003724026 0.004709566 -0.001034265 0.004969401 0.000806847 0.000509746 -0.007040175 -0.004110045 -0.000223636 -0.007741867 0.002467008 -0.005639448 -0.003191299 -0.001042960 -0.001469267 0.002307571 0.006128900 -0.000048190 0.003661827 -0.005648667 0.048944386 0.008558354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -712.285692941141 -712.285799397302 -0.000106456160 -712.285796081913 0.000003315389 -712.285800368708 -0.000004286795 -712.285965065775 -0.000164697067 -712.285966279156 -0.000001213381 -712.285966096922 0.000000182235 -712.285966387594 -0.000000290672 -712.285966401829 -0.000000014235 -712.285966403363 -0.000000001534 -712.285966403748 -0.000000000384 -712.285966403774 -0.000000000027 -712.285966404 12 7.086406305443e+02 -4.034758173778e+03 1.426231182499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784884 -18.731507 -14.016775 -10.029276 -9.945776 -9.931705 -9.903889 -9.898216 -9.896832 -9.894053 -9.893600 -9.890149 -9.888965 -9.886493 -9.885616 -9.885536 -0.990064 -0.909952 -0.846110 -0.782474 -0.700783 -0.694490 -0.692440 -0.679451 -0.608999 -0.598435 -0.566492 -0.536716 -0.526780 -0.523557 -0.506995 -0.487506 -0.463920 -0.427184 -0.424186 -0.407012 -0.401454 -0.399445 -0.380357 -0.378698 -0.363257 -0.359476 -0.356494 -0.349540 -0.347096 -0.344178 -0.341673 -0.339589 -0.314271 -0.302966 -0.293338 -0.289241 -0.287706 -0.286596 -0.283651 -0.247408 -0.245148 -0.242253 -0.234907 -0.214799 -0.203864 0.005988 0.055798 0.067143 0.082804 0.094980 0.102868 0.104351 0.106171 0.107901 0.114493 0.122633 0.131301 0.135814 0.141256 0.144011 0.154880 0.159397 0.162524 0.164857 0.170237 0.176494 0.189386 0.191194 0.193919 0.197358 0.199236 0.200249 0.204541 0.211427 0.214420 0.219244 0.222965 0.226416 0.233558 0.239595 0.263405 0.264330 0.267165 0.273508 0.275886 0.277106 0.278406 0.290243 0.297112 0.301912 0.309166 0.319958 0.323561 0.338072 0.351485 0.356396 0.367075 0.378370 0.399262 0.400588 0.418699 0.429972 0.433265 0.450636 0.460119 0.463064 0.473907 0.481158 0.487058 0.491346 0.500753 0.511093 0.515255 0.521804 0.536151 0.543255 0.559513 0.569721 0.609357 0.617522 0.676887 0.687989 0.699548 0.732865 0.754666 0.763349 0.776791 0.777968 0.808046 0.821929 0.839964 0.848272 0.858655 0.873374 0.880765 0.898055 0.947782 0.954527 0.968545 0.980661 1.022702 1.035539 1.045421 1.059528 1.068141 1.071873 1.083782 1.087510 1.093905 1.114574 1.147169 1.155004 1.171370 1.186917 1.195214 1.199429 1.206603 1.240618 1.248507 1.276544 1.280214 1.327788 1.352613 1.384007 1.450706 1.475298 1.495764 1.599274 1.689816 1.734051 22.389079 22.445563 22.502667 22.592664 22.601261 22.604472 22.624608 22.674904 22.677023 22.682945 22.688761 22.691217 22.708047 31.530836 41.530337 41.557771 29.116416 29.117765 22.044808 15.958910 15.960025 15.958932 15.958212 15.959173 15.959173 15.957342 15.958059 15.957331 15.956652 15.957490 15.957238 15.957410 2.408915 2.756311 1.955893 1.343042 1.488984 1.390796 1.392632 1.528721 1.552409 1.425546 1.578339 1.398257 1.438944 1.311326 1.537364 1.404537 1.210031 1.304083 1.137242 1.201558 1.122543 1.046904 1.871778 1.212345 1.330945 1.151520 1.266808 1.327069 1.311430 1.148676 1.225873 1.269408 1.194488 1.394385 2.011248 1.353469 1.297661 1.319106 1.261883 1.385048 1.376158 1.377273 2.217815 2.421512 1.925106 2.379039 1.622550 1.802356 1.265714 1.316562 1.087751 1.114719 1.107009 1.126571 1.132154 1.143938 1.194486 1.120973 1.190753 1.247493 1.458901 1.554406 1.435426 1.476772 1.064624 1.496956 1.325456 1.325500 1.385230 1.250939 1.389382 1.150142 1.618235 1.379551 1.215941 1.621965 1.622641 1.581098 1.751246 1.615823 1.362042 1.247841 1.433092 1.563531 1.542015 1.448377 1.540547 1.148824 1.234983 1.353392 1.506036 1.536553 2.063802 1.662018 1.747136 1.950516 1.869728 1.662496 1.826174 2.062594 2.310069 2.180937 2.384023 2.517879 2.214165 2.466142 2.644772 2.163578 2.146709 2.142705 2.389759 2.317365 2.246319 2.208481 2.583231 2.666351 2.103692 2.171694 2.035107 2.172312 1.440414 2.109587 1.795220 1.984780 2.168315 1.937473 2.071670 2.256640 2.672493 2.279292 2.536808 2.542905 2.801804 2.980911 2.588830 3.020446 3.128159 3.070267 3.112786 2.970710 3.094024 2.795268 3.130818 3.095460 2.846551 2.697895 2.930132 2.629229 2.798384 2.906361 2.819943 2.851147 2.809561 2.802289 2.759800 2.928877 2.800076 2.779350 2.759052 2.837274 2.687384 2.893527 2.969143 3.057167 3.209020 3.000981 3.102888 3.650976 5.075839 5.315917 57.396647 57.423349 57.405516 57.417557 57.415310 57.417243 57.381923 57.389207 57.368689 57.399275 57.384536 57.385114 57.390206 80.073165 105.847452 105.844012 7.086406305443D+02 PT2625.100S 2017-05-18T01:53:50.000+02:00 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 O O N 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 -0.272827 -0.266916 -0.420002 -0.160694 -0.140336 -0.081907 -0.088839 -0.083738 -0.511848 -0.477124 -0.499504 -0.480038 -0.480720 0.231687 -0.222868 -0.685376 0.226280 0.244028 0.204842 0.206109 0.267805 0.196440 0.211374 0.203273 0.211358 0.216853 0.205238 0.202087 0.211348 0.204762 0.203002 0.315019 0.221243 0.222165 0.214128 0.227175 0.226520 0.00000 -9.93170 -9.90389 -9.89822 -9.89683 -9.89405 -9.89360 -9.89015 -9.88896 -9.88649 -9.88562 -9.88554 -0.99006 -0.90995 -0.84611 -0.78247 -0.70078 -0.69449 -0.69244 -0.67945 -0.60900 -0.59843 -0.56649 -0.53672 -0.52678 -0.52356 -0.50699 -0.48751 -0.46392 -0.42718 -0.42419 -0.40701 -0.40145 -0.39944 -0.38036 -0.37870 -0.36326 -0.35948 -0.35649 -0.34954 -0.34710 -0.34418 -0.34167 -0.33959 -0.31427 -0.30297 -0.29334 -0.28924 -0.28771 -0.28660 -0.28365 -0.24741 -0.24515 -0.24225 -0.23491 -0.21480 -0.20386 0.00599 0.05580 0.06714 0.08280 0.09498 0.10287 0.10435 0.10617 0.10790 0.11449 0.12263 0.13130 0.13581 0.14126 0.14401 0.15488 0.15940 0.16252 0.16486 0.17024 0.17649 0.18939 0.19119 0.19392 0.19736 0.19924 0.20025 0.20454 0.21143 0.21442 0.21924 0.22296 0.22642 0.23356 0.23960 0.26340 0.26433 0.26717 0.27351 0.27589 0.27711 0.27841 0.29024 0.29711 0.30191 0.30917 0.31996 0.32356 0.33807 0.35148 0.35640 0.36708 0.37837 0.39926 0.40059 0.41870 0.42997 0.43326 0.45064 0.46012 0.46306 0.47391 0.48116 0.48706 0.49135 0.50075 0.51109 0.51526 0.52180 0.53615 0.54325 0.55951 0.56972 0.60936 0.61752 0.67689 0.68799 0.69955 0.73286 0.75467 0.76335 0.77679 0.77797 0.80805 0.82193 0.83996 0.84827 0.85865 0.87337 0.88076 0.89805 0.94778 0.95453 0.96854 0.98066 1.02270 1.03554 1.04542 1.05953 1.06814 1.07187 1.08378 1.08751 1.09390 1.11457 1.14717 1.15500 1.17137 1.18692 1.19521 1.19943 1.20660 1.24062 1.24851 1.27654 1.28021 1.32779 1.35261 1.38401 1.45071 1.47530 1.49576 1.59927 1.68982 1.73405 22.38908 22.44556 22.50267 22.59266 22.60126 22.60447 22.62461 22.67490 22.67702 22.68294 22.68876 22.69122 22.70805 31.53084 41.53034 41.55777 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|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 1.13239 0.85933 0.94811 0.89350 0.97053 1.16134 1.28707 0.17957 0.40001 0.48018 1.13251 0.85921 0.97184 0.85411 1.28148 1.02600 1.07804 0.44142 0.23934 0.40813 1.15909 0.83117 0.81688 0.73179 0.95469 0.98788 1.18649 0.12461 0.15272 0.47517 1.17432 0.81409 0.71803 0.60630 0.86765 0.85248 0.89469 0.06751 0.00755 0.16236 1.17433 0.81408 0.72036 0.59521 0.88057 0.86740 0.86519 0.08973 0.03991 0.08876 1.17433 0.81416 0.71994 0.58402 0.85538 0.89799 0.85521 0.01749 0.12485 0.03462 1.17433 0.81417 0.71998 0.58417 0.89062 0.86861 0.84984 0.10557 0.05766 0.02157 1.17437 0.81406 0.72696 0.60521 0.77820 0.90783 0.89873 0.01025 0.10824 0.03705 1.17430 0.81418 0.71963 0.65438 0.90066 0.87479 0.87921 0.22327 0.13825 0.10981 1.17430 0.81417 0.72055 0.65267 0.87137 0.90303 0.88065 0.12615 0.19902 0.12717 1.17429 0.81419 0.71963 0.65448 0.89567 0.87110 0.89156 0.17453 0.10701 0.17173 1.17430 0.81418 0.72022 0.65440 0.86382 0.89250 0.90051 0.08888 0.18026 0.18147 1.17430 0.81419 0.72094 0.64874 0.87795 0.86548 0.91081 0.15223 0.08460 0.21322 1.17451 0.81432 0.80014 0.14538 0.83684 0.84733 0.78749 0.08107 0.09571 0.16226 1.17444 0.81424 0.74971 0.59575 0.70253 0.90398 0.96727 0.02368 0.09090 0.19427 1.17422 0.81436 0.72629 0.68022 0.89645 0.88867 0.93283 0.17153 0.15863 0.23244 0.51752 0.26323 0.51732 0.24152 0.51912 0.28241 0.51891 0.28304 0.51456 0.22584 0.51752 0.29430 0.51426 0.27996 0.51471 0.28759 0.51473 0.27796 0.51476 0.27710 0.51453 0.28596 0.51433 0.28781 0.51451 0.27834 0.51502 0.28676 0.51510 0.28815 0.49196 0.19033 0.51331 0.26101 0.51411 0.26343 0.50771 0.28293 0.50909 0.26349 0.50901 0.26404 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 O O N 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 -0.312018 -0.292071 -0.420501 -0.164983 -0.135551 -0.078000 -0.086511 -0.060892 -0.488454 -0.469092 -0.474203 -0.470533 -0.462454 0.254948 -0.216763 -0.675644 0.219252 0.241163 0.198474 0.198053 0.259602 0.188174 0.205784 0.197698 0.207309 0.208135 0.199515 0.197862 0.207145 0.198223 0.196752 0.317713 0.225679 0.222459 0.209356 0.227425 0.226948 0.00000 4.39390317e-01 8.71491725e-01 1.24761887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1168 2.2151 0.3171 2.5009 -87.3507 -101.6035 -95.6627 -4.4442 0.8031 -0.2674 7.5216 -6.7312 -0.7904 -4.4442 0.8031 -0.2674 -70.0297 4.0993 0.1180 15.5430 2.4790 -2.7782 0.5899 -3.5005 3.9296 2.5096 -4390.1618 -755.5882 -569.3784 24.9676 20.1585 -15.6028 -8.7760 -13.1488 2.0879 -966.7279 -885.8020 -216.2616 0.3430 -2.9475 8.2887 0 -712.2859664 9.384E-9 4.008E-5 5.5921301,-5.004481,-0.5876491,-3.3041853,0.5970505,-0.1988222 C01 [X(C13H21N1O2)] 0.4393903 0.8714917 0.1247619 @ -0.000095485 -0.000120238 -0.000023262 -0.000021835 -0.000120548 -0.000024939 -0.000085965 -0.000028114 -0.000118268 0.000001737 0.000034562 -0.000001803 -0.000002699 0.000041890 -0.000033481 -0.000014609 0.000014166 0.000002353 0.000002778 0.000017968 -0.000011230 0.000071661 -0.000044754 0.000051549 -0.000007449 -0.000021435 0.000006504 0.000005897 -0.000018672 0.000015878 -0.000012417 -0.000013136 0.000015742 -0.000002070 -0.000006969 -0.000000054 0.000001847 0.000001798 -0.000003035 0.000080548 0.000234850 0.000077058 0.000125913 0.000077079 0.000034902 -0.000010335 0.000010080 0.000002506 0.000000110 -0.000006994 -0.000004646 0.000000076 0.000007174 0.000005744 -0.000005426 -0.000000683 0.000007274 -0.000007671 0.000008865 -0.000005407 0.000000692 0.000023081 -0.000017926 0.000004361 -0.000010945 -0.000003033 -0.000009814 -0.000011947 -0.000006682 0.000001298 -0.000003378 -0.000011664 0.000005308 0.000015472 -0.000011386 0.000004851 -0.000004358 0.000010928 -0.000001913 0.000006939 0.000016435 0.000010264 0.000009855 0.000004935 0.000010797 0.000019728 -0.000009949 -0.000009907 0.000011038 0.000008926 -0.000013866 -0.000002002 -0.000004387 0.000000824 -0.000020134 0.000035442 -0.000009173 -0.000012692 0.000003661 -0.000006944 -0.000019058 -0.000019699 -0.000003205 -0.000007405 0.000005068 -0.000000327 -0.000031220 -0.000006519 -0.000007854 -0.000029860 0.000012466 202.1445999999999 AuxInfo=1/0/N:16,15,13,9,11,10,12,6,7,4,5,8,14,3,2,1/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,15.1/rA:37OO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s3;s1;s15;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000053044 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:16,15,13,9,11,10,12,6,7,4,5,8,14,3,2,1/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,15.1/rA:37OO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s3;s1;s15;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30945.inp" -scrdir="/scratch/" chk=000053044-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000053044 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 16 16 14 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 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000245 0.000065 0.112624 0.028416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.212438e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1187.6004482301 202 468 202 61 61 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 37 37 37 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,13,9,11,10,12,6,7,4,5,8,14,3,2,1/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,15.1/rA:37OO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s3;s1;s15;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364671 0.000000 2.273925 2.351851 0.000000 4.712232 4.348273 2.493572 0.000000 4.462452 3.516704 2.527818 2.542363 0.000000 5.680760 5.608868 3.683301 2.542731 2.541599 0.000000 6.598153 5.618378 4.361944 2.544013 2.540908 2.539920 0.000000 3.683301 2.916663 1.474911 1.555629 1.561172 2.995589 2.971353 0.000000 5.086622 5.257825 3.053829 1.555813 2.980496 1.553992 2.974257 2.558453 0.000000 6.085691 5.261662 3.837454 1.554034 2.974405 2.972738 1.553373 2.524031 2.530701 0.000000 4.842755 4.583500 3.068723 2.973558 1.552006 1.554392 2.976113 2.552411 2.536280 3.581357 0.000000 5.892741 4.597208 3.857959 2.975657 1.552869 2.976501 1.553281 2.525820 3.586012 2.532139 2.537086 0.000000 6.861753 6.341250 4.697775 2.980320 2.976749 1.553458 1.553999 3.594817 2.534008 2.534917 2.537417 2.536983 0.000000 1.414608 1.259939 1.373095 3.755099 3.303800 4.926856 5.419156 2.492812 4.423509 4.958400 4.034921 4.624476 5.894220 0.000000 1.487912 2.769402 3.637522 6.083782 5.605995 7.078993 7.851072 4.931784 6.555475 7.374274 6.102001 6.983828 8.212773 2.448850 0.000000 2.416906 4.260707 4.681604 7.085279 6.763476 7.887635 8.995089 6.098120 7.318946 8.491937 6.994934 8.223877 9.170549 3.726486 1.526266 0.000000 4.654367 4.494095 2.693494 1.108109 3.502755 3.509875 3.508131 2.183166 2.197843 2.192613 3.975324 3.974829 3.985844 3.843622 5.992309 6.929291 0.000000 4.201919 2.992057 2.735752 3.495511 1.106386 3.509631 3.505375 2.179640 3.979669 3.970113 2.197116 2.192301 3.984468 3.042356 5.124490 6.346766 4.333755 0.000000 6.238271 6.460492 4.454986 3.505586 3.504925 1.107962 3.503891 4.000136 2.188851 3.975064 2.191302 3.979474 2.189920 5.676227 7.640229 8.282942 4.356127 4.357601 0.000000 7.629152 6.474332 5.403021 3.505754 3.504698 3.504361 1.107847 3.968427 3.975002 2.188177 3.980265 2.190593 2.191414 6.398305 8.838064 10.031207 4.351810 4.352637 4.351101 0.000000 3.952893 2.594290 2.080853 2.188434 2.177030 3.975207 3.299072 1.107387 3.514733 2.723297 3.499820 2.710613 4.291111 2.609398 4.989418 6.307752 2.528685 2.500585 5.027873 4.104584 0.000000 4.455737 5.110665 2.771509 2.218728 3.409098 2.197444 3.999571 2.852502 1.110136 3.514377 2.806984 4.363409 3.504058 4.083363 5.942117 6.527151 2.545776 4.228434 2.506883 5.040471 3.872251 0.000000 6.015101 6.253943 4.040939 2.186993 3.983849 2.197203 3.352257 3.514955 1.108208 2.761275 3.505762 4.323580 2.773788 5.412275 7.493687 8.187690 2.524431 5.027596 2.530545 4.168086 4.349569 1.773595 0.000000 6.882124 6.257645 4.663486 2.189034 3.982464 3.360211 2.196144 3.492068 2.768252 1.108394 4.327254 3.502086 2.780890 5.858775 8.220527 9.252506 2.521272 5.022558 4.179270 2.524804 3.739632 3.781457 2.535110 0.000000 6.231900 5.084833 4.099324 2.196429 3.374966 3.986196 2.196903 2.768303 3.501568 1.108385 4.336856 2.786082 3.504700 5.005987 7.391247 8.617151 2.520037 4.185795 5.030797 2.519316 2.501659 4.376527 3.770756 1.784050 0.000000 4.137219 4.356431 2.753988 3.375288 2.198298 2.200248 3.990206 2.814936 2.794637 4.338198 1.108411 3.507429 3.507976 3.610777 5.393631 6.127386 4.194742 2.528221 2.524862 5.036090 3.826059 2.607995 3.810031 5.056909 5.067961 0.000000 5.656643 5.269722 4.062240 3.983945 2.189020 2.195681 3.368974 3.515337 3.504463 4.331356 1.108165 2.783945 2.785998 4.864868 6.802302 7.680765 5.028734 2.530554 2.524667 4.191876 4.339954 3.812077 4.359871 5.053388 5.060657 1.778904 0.000000 6.589427 5.281221 4.695119 3.986318 2.190060 3.370744 2.196419 3.496094 4.336523 3.502235 2.785311 1.108255 2.787431 5.370175 7.613217 8.828702 5.028966 2.526076 4.191770 2.526771 3.723783 5.084667 5.050897 4.358670 3.797102 3.793928 2.572252 0.000000 6.036252 4.375766 4.115296 3.371928 2.195929 3.988225 2.197554 2.766535 4.338587 2.785046 3.505441 1.108600 3.506794 4.665154 6.990391 8.344311 4.186722 2.518860 5.033751 2.523581 2.483741 5.093789 5.048192 3.798020 2.579091 4.361824 3.793067 1.782515 0.000000 7.482069 6.875245 5.417108 3.989668 3.368312 2.194299 2.195441 4.343656 3.502489 3.503457 2.785822 2.785603 1.108489 6.512147 8.771471 9.730588 5.037722 4.198017 2.521853 2.525594 5.010323 4.357891 3.786868 3.793340 4.359107 3.794994 2.574629 2.576364 3.796275 0.000000 7.595182 7.207181 5.411698 3.377627 3.988858 2.196431 2.196755 4.347115 2.783883 2.787087 3.506609 3.505899 1.108903 6.687673 8.998740 9.896717 4.203117 5.037820 2.522320 2.522843 5.018537 3.784332 2.562455 2.572695 3.795705 4.363495 3.796883 3.797967 4.361535 1.784685 0.000000 2.353586 3.226610 1.020364 2.664540 3.116998 3.556885 4.747755 2.174914 2.756184 4.173315 3.181891 4.473845 4.792563 2.055539 3.838260 4.580987 2.751139 3.459584 4.131187 5.830869 2.966231 2.133369 3.667437 4.826564 4.619875 2.646687 4.216065 5.272978 4.894766 5.550605 5.388431 0.000000 2.120175 2.651383 3.945006 6.406846 5.478220 7.185315 7.868658 5.082305 6.886141 7.588233 6.020407 6.822436 8.254617 2.674017 1.105247 2.199021 6.482134 4.804171 7.757941 8.820759 5.103824 6.359497 7.899653 8.519738 7.588575 5.351222 6.571846 7.322639 6.803890 8.692577 9.133649 4.297399 0.000000 2.119006 2.770013 3.970052 6.259158 5.993827 7.597772 8.083216 5.142254 6.946931 7.467427 6.696188 7.243628 8.617709 2.733126 1.105625 2.197786 6.033620 5.542852 8.258819 9.013079 4.982063 6.419766 7.836829 8.301941 7.332799 6.108723 7.453320 7.954788 7.096508 9.242435 9.371747 4.295885 1.788781 0.000000 3.390343 4.899323 5.661395 8.089792 7.658121 8.923867 9.941236 7.033231 8.388976 9.455257 7.960929 9.087274 10.176254 4.585052 2.167554 1.105417 7.924416 7.145077 9.334261 10.954278 7.146152 7.620369 9.270978 10.246942 9.512740 7.108798 8.593581 9.659420 9.136287 10.706323 10.933693 5.642681 2.547909 2.545765 0.000000 2.670516 4.719192 4.797461 7.032086 7.104302 7.997656 9.153987 6.246468 7.239862 8.491266 7.296444 8.548467 9.304836 4.027840 2.179763 1.103706 6.723859 6.841920 8.370530 10.199204 6.477728 6.389732 8.002691 9.151531 8.630254 6.433329 8.085581 9.245592 8.683821 9.960446 9.931186 4.549723 3.113889 2.547674 1.791290 0.000000 2.671575 4.650330 4.777513 7.165035 6.675499 7.607944 8.965975 6.197973 7.182870 8.598804 6.682271 8.195131 8.970597 3.988177 2.178390 1.103652 7.130421 6.258569 7.877848 10.030519 6.572451 6.330573 8.065725 9.350858 8.849606 5.719570 7.281465 8.708008 8.446783 9.453274 9.708012 4.552222 2.547000 3.112183 1.791597 1.790085 0.000000 C13H21NO2 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 0 202.1445999999999 AuxInfo=1/0/N:16,15,13,9,11,10,12,6,7,4,5,8,14,3,2,1/E:(4,5,6,7)(8,9)(10,11)/CRV:13.3,15.1/rA:37OO1NCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s5;s4s6;s4s7;s5s6;s5s7;s6s7;s1s2s3;s1;s15;s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3003655 0.2629677 0.2539319 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= 9591 NPrTT= 47985 LenC2= 8768 LenP2D= 29157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.31D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -711.895635017589 -711.843684244906 0.051950772683 -712.159005588841 -0.315321343936 -712.079794272608 0.079211316234 -712.246434494412 -0.166640221804 -712.285351426712 -0.038916932301 -712.285707892881 -0.000356466169 -712.285808076598 -0.000100183717 -712.285816927883 -0.000008851285 -712.285924107888 -0.000107180004 -712.285924580503 -0.000000472616 -712.285924693018 -0.000000112515 -712.285924851540 -0.000000158522 -712.285924866930 -0.000000015390 -712.285924867624 -0.000000000694 -712.285924867972 -0.000000000348 -712.285924867983 -0.000000000011 -712.285924868 17 7.086408789646e+02 -4.034758551778e+03 1.426231299716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 402653184 MDV= 192312629 LenX= 192312629 LenY= 192271384 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390170. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 1.50D+02 5.16D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 7.46D+01 3.51D+00. 111 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 2.06D-01 5.68D-02. 111 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 6.42D-05 5.85D-04. 57 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 4.61D-09 7.62D-06. 3 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 2.86D-13 6.67D-08. 1 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 2.78D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 505 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.562 -0.600 132.595 2.681 1.401 120.820 245.920 4.528 242.545 5.245 7.123 200.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2406.900S 2017-05-18T02:04:25.000+02:00 -18.78488 -18.73151 -14.01677 -10.02927 -9.94578 -9.93171 -9.90388 -9.89821 -9.89682 -9.89405 -9.89360 -9.89014 -9.88897 -9.88649 -9.88562 -9.88554 -0.99006 -0.90995 -0.84611 -0.78247 -0.70078 -0.69449 -0.69244 -0.67945 -0.60900 -0.59844 -0.56649 -0.53671 -0.52678 -0.52356 -0.50699 -0.48751 -0.46391 -0.42718 -0.42418 -0.40701 -0.40146 -0.39944 -0.38036 -0.37870 -0.36326 -0.35948 -0.35650 -0.34954 -0.34710 -0.34418 -0.34167 -0.33959 -0.31427 -0.30297 -0.29334 -0.28924 -0.28771 -0.28660 -0.28365 -0.24741 -0.24515 -0.24225 -0.23491 -0.21480 -0.20386 0.00599 0.05580 0.06715 0.08281 0.09498 0.10287 0.10435 0.10617 0.10790 0.11450 0.12264 0.13130 0.13582 0.14126 0.14401 0.15488 0.15940 0.16252 0.16486 0.17024 0.17650 0.18939 0.19120 0.19392 0.19736 0.19924 0.20026 0.20454 0.21143 0.21443 0.21925 0.22297 0.22642 0.23356 0.23960 0.26341 0.26433 0.26717 0.27351 0.27589 0.27711 0.27841 0.29024 0.29711 0.30191 0.30917 0.31996 0.32356 0.33807 0.35148 0.35640 0.36708 0.37839 0.39927 0.40060 0.41870 0.42998 0.43330 0.45064 0.46013 0.46307 0.47391 0.48116 0.48706 0.49137 0.50076 0.51110 0.51527 0.52180 0.53616 0.54326 0.55951 0.56972 0.60936 0.61753 0.67689 0.68803 0.69955 0.73289 0.75465 0.76337 0.77678 0.77796 0.80805 0.82192 0.83998 0.84828 0.85866 0.87338 0.88079 0.89806 0.94780 0.95454 0.96854 0.98066 1.02270 1.03554 1.04541 1.05953 1.06814 1.07187 1.08379 1.08751 1.09391 1.11458 1.14718 1.15501 1.17137 1.18692 1.19521 1.19943 1.20661 1.24061 1.24853 1.27655 1.28022 1.32779 1.35261 1.38401 1.45072 1.47529 1.49577 1.59927 1.68982 1.73405 22.38908 22.44557 22.50266 22.59266 22.60126 22.60448 22.62460 22.67490 22.67703 22.68295 22.68876 22.69122 22.70805 31.53084 41.53034 41.55777 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 O O N 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 -0.312026 -0.292078 -0.420476 -0.164983 -0.135547 -0.077742 -0.086130 -0.060979 -0.488402 -0.469195 -0.474254 -0.470606 -0.462771 0.255026 -0.216794 -0.675632 0.219256 0.241160 0.198452 0.198024 0.259597 0.188153 0.205750 0.197683 0.207295 0.208139 0.199506 0.197849 0.207151 0.198238 0.196756 0.317702 0.225689 0.222459 0.209355 0.227425 0.226947 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 O O N C C C C C C C C C C C C C -0.312026 -0.292078 -0.102773 0.054274 0.105613 0.120710 0.111894 0.198618 -0.094499 -0.064216 -0.066608 -0.065606 -0.067777 0.255026 0.231354 -0.011905 0.00000 4.34216301e-01 8.78133865e-01 9.17135372e-02 1.78562438e+02 -5.99857559e-01 1.32595285e+02 2.68138843e+00 1.40132422e+00 1.20820020e+02 -18.3084 -11.8511 0.0002 0.0008 0.0011 9.7352 31.1029 40.4863 61.7950 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.5349 32.4914 61.1819 63.8021 114.3964 155.7445 206.2973 247.7413 256.8248 289.0676 307.6547 346.8639 358.5700 374.0012 418.9268 425.2145 438.2381 443.0235 545.4450 560.7307 629.1555 632.9646 665.9885 685.2537 702.3448 754.7072 790.3053 798.4951 801.4403 810.4482 850.0706 866.3944 871.5735 906.3375 914.7987 930.0854 961.8320 971.9593 983.8071 1016.6178 1037.3478 1041.2369 1048.3641 1068.2265 1077.2380 1097.4103 1099.8313 1106.5321 1109.2772 1113.1041 1117.0744 1130.9504 1139.4585 1176.0531 1188.7865 1212.6243 1246.4840 1252.9179 1270.4990 1288.3163 1294.1293 1297.9185 1305.1941 1317.4203 1324.9339 1326.5916 1338.3743 1343.1558 1350.6695 1354.2549 1359.7168 1365.8115 1372.6499 1397.5758 1456.0480 1457.0406 1461.7899 1462.4726 1470.4660 1475.2673 1478.5863 1487.3462 1493.8222 1661.4752 2954.9906 2961.5010 2966.0276 2967.4414 2969.3374 2993.1868 2993.3760 2995.0152 3003.1011 3003.9993 3005.2443 3012.0302 3018.3229 3019.5724 3023.9054 3028.2796 3029.6802 3061.1351 3090.5270 3103.6450 3564.9306 2.2186 4.0809 4.0188 4.1409 3.3539 3.9377 5.7416 1.2007 3.3272 3.2231 2.0444 3.1854 3.0547 2.1950 2.2810 1.8647 2.8584 3.1989 1.1682 4.6998 3.6525 4.0503 3.7979 5.5973 10.4859 4.3813 2.9834 1.1455 2.5141 2.8096 2.9500 1.5945 1.5608 2.0999 2.1035 2.2834 2.3390 2.6352 2.4032 4.7762 3.0916 1.7968 1.8020 1.5761 1.9250 1.5830 1.4914 1.0677 2.0749 1.0158 1.0285 3.6115 1.4726 1.3343 1.6871 1.0583 1.1346 1.7244 1.7022 1.8891 1.9608 2.0853 2.1873 1.4635 1.3207 1.3129 1.3826 1.4437 1.3788 1.4142 1.4971 1.5483 1.5137 1.2648 1.1514 1.0929 1.3380 1.0451 1.0964 1.1129 1.1234 1.1109 1.1625 9.9738 1.0635 1.0619 1.0625 1.0604 1.0621 1.0803 1.0390 1.0835 1.0845 1.0583 1.0858 1.0974 1.0929 1.0981 1.1017 1.1019 1.1018 1.1067 1.0986 1.1024 1.0766 0.0000 0.0025 0.0089 0.0099 0.0259 0.0563 0.1440 0.0434 0.1293 0.1587 0.1140 0.2258 0.2314 0.1809 0.2359 0.1986 0.3234 0.3699 0.2048 0.8706 0.8518 0.9561 0.9925 1.5486 3.0476 1.4703 1.0979 0.4303 0.9514 1.0873 1.2560 0.7052 0.6986 1.0163 1.0371 1.1638 1.2749 1.4668 1.3705 2.9084 1.9601 1.1478 1.1669 1.0597 1.3161 1.1233 1.0629 0.7703 1.5043 0.7415 0.7562 2.7216 1.1265 1.0873 1.4047 0.9169 1.0387 1.5949 1.6189 1.8474 1.9348 2.0697 2.1953 1.4965 1.3660 1.3613 1.4591 1.5346 1.4821 1.5281 1.6308 1.7017 1.6804 1.4555 1.4382 1.3670 1.6845 1.3170 1.3967 1.4270 1.4470 1.4479 1.5284 16.2217 5.4714 5.4873 5.5074 5.5015 5.5174 5.7026 5.4852 5.7263 5.7627 5.6270 5.7780 5.8661 5.8663 5.8992 5.9356 5.9536 5.9584 6.1100 6.1821 6.2564 8.0614 0.2627 0.7578 1.2934 6.3522 3.6965 4.0242 3.0998 0.6517 3.3454 6.4139 0.4229 7.0063 0.5301 0.6041 0.4317 1.3987 0.7661 2.0741 91.1783 3.6792 0.3785 0.3818 3.0576 4.1902 17.2159 2.8289 0.7041 3.3222 5.5327 5.5888 1.0391 0.3879 0.0874 1.7622 0.9176 29.6784 62.2871 16.2066 21.2087 0.7559 137.1993 2.0588 1.6121 2.9767 47.1863 17.2235 9.9673 0.4375 10.9268 0.2237 0.1054 51.5148 4.9184 39.9161 166.8591 0.8283 0.1024 16.9079 26.6540 10.6208 3.1457 1.2127 5.6022 10.4082 0.5141 2.1993 24.6787 3.6463 14.2743 1.8313 0.2053 0.6373 4.5263 31.7205 64.4076 1.7490 181.3041 14.6045 31.6075 89.8784 47.5418 30.8449 63.7580 290.7281 37.4310 29.2591 22.1936 28.9645 26.9509 107.2811 13.9232 164.5760 55.2553 28.8458 38.2195 55.4054 12.4768 3.3844 35.6657 75.0918 85.4480 11.2044 34.9494 49.0571 28.9771 8 8 7 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 -0.01 -0.01 0.03 -0.02 -0.02 0.11 0.00 0.00 -0.02 0.00 -0.03 -0.01 0.00 0.04 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