Gaussian 09 GINC-KIMIK2030 CBGUSER 000260447 EM64L-G09RevD.01 19-Feb-2018 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 211.5834999999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,15,14,5,13,1,4,3,2/E:(2,3)(4,5)(6,7)/CRV:11.3,15.1/rA:36ClO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8;s9;s10s11;s2s3s4;s4;s1s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23595.inp" -scrdir="/scratch/" chk=000260447.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 000260447 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 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 15 13 5 13 31 13 14 32 6 7 16 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 12 27 28 29 30 15 33 34 35 36 1.794 1.2238 1.4974 1.4059 1.0174 1.4308 1.4826 1.0233 1.5434 1.5401 1.1288 1.5348 1.1095 1.11 1.5327 1.1106 1.1114 1.536 1.1073 1.1089 1.5355 1.1072 1.1103 1.5358 1.109 1.1076 1.5367 1.1112 1.1073 1.1078 1.1074 1.527 1.121 1.1148 1.1055 1.1089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 13 13 14 3 3 3 6 6 7 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 12 12 27 10 10 10 11 11 29 2 2 3 4 4 4 15 15 33 1 1 1 14 14 35 3 3 3 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 14 14 14 14 14 14 15 15 15 15 15 15 13 31 31 14 32 32 6 7 16 7 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 3 4 4 15 33 34 33 34 34 14 35 36 35 36 36 118.729 115.3516 120.0465 116.0115 117.8454 113.2749 110.1498 108.4713 106.8193 115.2126 107.9604 107.8862 113.3213 108.2301 110.0327 109.5386 109.8482 105.5648 117.3562 108.2669 107.5986 108.4318 108.9376 105.6413 113.7202 110.5699 108.851 109.6673 108.5399 105.1105 115.4932 109.9415 107.8393 108.9668 108.8529 105.2452 114.5672 108.5683 109.5955 108.6493 109.6464 105.4035 114.2853 109.1593 108.6002 109.5725 109.3918 105.4553 113.5335 108.5956 109.6436 109.1477 110.2659 105.3125 123.0244 121.7862 115.1868 113.2934 108.7118 107.4072 109.0723 110.9654 107.1868 109.1519 107.7502 107.7229 111.8619 111.9472 108.237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 31 31 31 5 5 31 31 14 14 32 32 13 13 13 32 32 32 3 3 3 7 7 7 16 16 16 3 3 3 6 6 6 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 4 4 4 33 33 33 34 34 34 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 13 13 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 6 7 16 6 7 16 2 4 2 4 2 3 2 3 15 33 34 15 33 34 8 17 18 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139.0467 130.7151 9.4232 -105.8034 -63.7435 177.1076 55.4246 175.0305 55.8816 -65.8015 57.1716 -61.9773 176.3397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 9316 NPrTT= 45527 LenC2= 8273 LenP2D= 26844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.98D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00287 0.00335 0.00413 0.00452 0.00475 0.00587 0.00635 0.00901 0.00993 0.01213 0.01675 0.01871 0.01990 0.03108 0.03154 0.03386 0.03548 0.03940 0.04138 0.04485 0.04533 0.04573 0.04643 0.04722 0.04877 0.05185 0.05309 0.05438 0.05586 0.05742 0.05934 0.06004 0.06919 0.07046 0.07339 0.08120 0.08798 0.08809 0.08849 0.08891 0.09172 0.09274 0.09281 0.09498 0.12358 0.12602 0.12760 0.12791 0.12886 0.14607 0.15077 0.15753 0.15873 0.15981 0.16047 0.17458 0.18678 0.21144 0.21885 0.22082 0.22307 0.22651 0.23146 0.24280 0.25290 0.25866 0.27371 0.27477 0.27802 0.28661 0.28857 0.28972 0.29622 0.29999 0.30716 0.31236 0.31787 0.32169 0.32516 0.32545 0.32569 0.32626 0.32666 0.32678 0.32716 0.32811 0.32830 0.32848 0.32868 0.32889 0.32900 0.33051 0.33078 0.33373 0.34884 0.35055 0.40630 0.43893 0.44577 0.44888 0.83795 RFO step: Lambda=-1.79260610D-08. 1 2 0.00049209 0.00000018 0.00000015 0.00000008 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 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 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 3.60218 2.40795 2.79711 2.62555 1.92980 2.65142 2.75986 1.93021 2.94496 2.92511 2.09229 2.93929 2.09044 2.09122 2.92722 2.09494 2.08938 2.93439 2.09671 2.09362 2.94002 2.10116 2.09615 2.93529 2.09721 2.09890 2.94295 2.09131 2.09429 2.09449 2.09610 2.89026 2.09267 2.09112 2.07951 2.07738 2.12263 2.05422 2.09849 2.10616 2.11252 2.05099 1.93060 1.92104 1.83935 2.02821 1.86210 1.87095 2.01103 1.84817 1.91286 1.91817 1.91456 1.85158 2.06803 1.87054 1.88184 1.88733 1.89611 1.84833 2.01893 1.91990 1.89424 1.91674 1.86575 1.83878 2.04811 1.92775 1.85901 1.89923 1.88396 1.83286 2.06788 1.88178 1.88584 1.88115 1.88546 1.85054 2.01534 1.92598 1.86776 1.90052 1.90471 1.84131 2.01903 1.86413 1.91645 1.89388 1.91856 1.84270 2.14597 2.13126 2.00596 1.97987 1.85445 1.93249 1.88954 1.91377 1.89040 1.91948 1.83064 1.83470 1.96085 1.96305 1.94590 -1.48119 2.53701 0.52502 1.52638 -0.73861 -2.75060 -0.02585 3.11745 -3.03008 0.11322 -0.02776 3.11214 -2.98910 0.15080 -1.88589 0.18802 2.23704 1.08163 -3.12765 -1.07863 -3.01810 1.14113 -0.84906 -0.81155 -2.93551 1.35748 1.27320 -0.85075 -2.84095 1.11604 -1.02332 -3.00626 -1.09528 3.04855 1.06560 3.10795 0.96859 -1.01435 1.77483 -0.40904 -2.41241 -2.42264 1.67668 -0.32670 -0.39331 -2.57719 1.70263 1.13944 -1.05065 -3.03183 -3.01283 1.08026 -0.90092 -1.01437 3.07872 1.09754 -1.14701 2.99575 1.00274 1.03849 -1.10194 -3.09495 3.02480 0.88438 -1.10863 0.74927 -1.41494 2.87327 2.95343 0.78922 -1.20576 -1.34957 2.76940 0.77442 1.15651 -3.01690 -1.02699 -2.98593 -0.87616 1.11375 -0.99342 1.11635 3.10626 -1.74795 2.44159 0.43447 0.42953 -1.66411 2.61195 2.43120 0.33757 -1.66956 -1.10875 -3.14077 0.92967 3.12082 1.08880 -1.12394 1.06169 -0.97033 3.10011 0.00001 -0.00007 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 -0.00001 -0.00001 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 0.00001 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 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0.00007 0.00008 -0.00016 -0.00023 -0.00011 -0.00027 -0.00035 -0.00023 -0.00025 -0.00032 -0.00020 0.00004 -0.00007 0.00003 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00006 -0.00007 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00011 -0.00006 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00001 -0.00004 0.00003 0.00004 0.00000 0.00003 -0.00005 0.00001 0.00005 -0.00004 0.00000 0.00005 -0.00005 0.00001 -0.00005 0.00002 0.00002 0.00008 0.00000 -0.00005 -0.00001 -0.00004 0.00001 0.00009 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00001 0.00002 -0.00001 0.00004 0.00003 -0.00007 0.00001 0.00004 -0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00007 0.00002 -0.00011 -0.00001 -0.00006 -0.00006 -0.00008 0.00001 -0.00001 0.00035 0.00037 0.00053 0.00055 -0.00011 -0.00008 -0.00010 -0.00028 -0.00026 -0.00028 -0.00007 -0.00003 -0.00004 -0.00016 -0.00012 -0.00013 -0.00020 -0.00016 -0.00017 0.00004 0.00002 0.00004 0.00012 0.00009 0.00011 0.00017 0.00014 0.00016 0.00008 0.00004 0.00006 0.00006 0.00001 0.00004 0.00008 0.00004 0.00006 0.00011 0.00017 0.00017 0.00012 0.00019 0.00019 0.00015 0.00022 0.00022 0.00015 0.00010 0.00011 0.00014 0.00009 0.00010 0.00015 0.00010 0.00011 -0.00008 -0.00009 -0.00006 -0.00015 -0.00016 -0.00012 -0.00015 -0.00015 -0.00012 -0.00023 -0.00026 -0.00028 -0.00018 -0.00020 -0.00022 -0.00019 -0.00022 -0.00024 0.00020 0.00025 0.00025 0.00021 0.00027 0.00027 0.00017 0.00023 0.00023 0.00037 0.00040 0.00041 0.00031 0.00034 0.00035 0.00034 0.00037 0.00038 -0.00002 -0.00011 0.00004 0.00004 0.00000 0.00004 0.00004 0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00004 0.00010 -0.00010 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00006 0.00003 0.00005 -0.00002 0.00006 -0.00006 -0.00001 0.00006 -0.00007 0.00000 0.00003 -0.00004 0.00003 -0.00003 0.00003 -0.00001 0.00012 -0.00002 -0.00004 -0.00004 -0.00003 -0.00001 0.00007 -0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00005 0.00003 0.00002 0.00002 -0.00003 0.00006 0.00001 -0.00007 0.00002 0.00014 -0.00008 -0.00002 -0.00002 -0.00003 0.00004 0.00003 0.00006 -0.00004 -0.00002 -0.00006 -0.00101 -0.00089 -0.00096 -0.00090 -0.00079 -0.00086 -0.00029 -0.00035 -0.00040 -0.00046 0.00015 0.00021 0.00035 0.00041 0.00056 0.00064 0.00065 0.00037 0.00045 0.00045 0.00015 0.00017 0.00017 0.00010 0.00012 0.00012 0.00004 0.00006 0.00006 -0.00022 -0.00026 -0.00021 -0.00014 -0.00018 -0.00014 -0.00008 -0.00012 -0.00008 0.00003 -0.00006 -0.00002 0.00003 -0.00005 -0.00002 0.00003 -0.00006 -0.00002 0.00015 0.00022 0.00023 0.00018 0.00025 0.00026 0.00021 0.00027 0.00028 0.00007 0.00004 0.00008 0.00009 0.00007 0.00010 0.00009 0.00006 0.00010 -0.00001 -0.00003 0.00001 -0.00008 -0.00010 -0.00006 -0.00009 -0.00010 -0.00007 -0.00029 -0.00030 -0.00035 -0.00026 -0.00027 -0.00031 -0.00030 -0.00031 -0.00035 0.00029 0.00034 0.00035 0.00031 0.00036 0.00037 0.00025 0.00030 0.00031 0.00021 0.00017 0.00029 0.00003 -0.00001 0.00012 0.00009 0.00005 0.00018 3.60215 2.40784 2.79715 2.62558 1.92981 2.65146 2.75991 1.93022 2.94495 2.92507 2.09230 2.93928 2.09045 2.09122 2.92722 2.09495 2.08937 2.93439 2.09673 2.09362 2.94008 2.10116 2.09615 2.93529 2.09722 2.09891 2.94290 2.09132 2.09429 2.09450 2.09610 2.89023 2.09269 2.09110 2.07951 2.07739 2.12265 2.05425 2.09845 2.10615 2.11250 2.05100 1.93058 1.92108 1.83945 2.02811 1.86210 1.87095 2.01101 1.84819 1.91284 1.91814 1.91459 1.85157 2.06802 1.87055 1.88178 1.88737 1.89615 1.84831 2.01899 1.91984 1.89423 1.91680 1.86568 1.83877 2.04814 1.92770 1.85904 1.89920 1.88398 1.83285 2.06800 1.88176 1.88580 1.88111 1.88543 1.85054 2.01541 1.92597 1.86777 1.90050 1.90469 1.84128 2.01904 1.86407 1.91647 1.89389 1.91857 1.84267 2.14603 2.13126 2.00589 1.97989 1.85459 1.93241 1.88952 1.91375 1.89038 1.91952 1.83068 1.83476 1.96081 1.96303 1.94584 -1.48220 2.53612 0.52406 1.52548 -0.73939 -2.75146 -0.02614 3.11710 -3.03048 0.11277 -0.02761 3.11235 -2.98875 0.15121 -1.88533 0.18866 2.23769 1.08199 -3.12720 -1.07818 -3.01795 1.14130 -0.84889 -0.81145 -2.93539 1.35761 1.27324 -0.85069 -2.84088 1.11582 -1.02358 -3.00647 -1.09542 3.04836 1.06547 3.10787 0.96847 -1.01443 1.77486 -0.40910 -2.41243 -2.42260 1.67662 -0.32671 -0.39329 -2.57724 1.70261 1.13960 -1.05044 -3.03160 -3.01264 1.08051 -0.90066 -1.01417 3.07899 1.09782 -1.14694 2.99580 1.00282 1.03858 -1.10187 -3.09485 3.02489 0.88444 -1.10854 0.74926 -1.41497 2.87328 2.95335 0.78912 -1.20582 -1.34966 2.76929 0.77436 1.15622 -3.01720 -1.02734 -2.98619 -0.87643 1.11343 -0.99372 1.11604 3.10590 -1.74766 2.44193 0.43482 0.42984 -1.66376 2.61232 2.43145 0.33786 -1.66925 -1.10854 -3.14060 0.92996 3.12086 1.08879 -1.12382 1.06178 -0.97028 3.10028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000007 0.002827 0.000492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.781465e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 14 15 15 15 13 5 13 31 13 14 32 6 7 16 8 17 18 9 19 20 10 21 22 11 23 24 12 25 26 12 27 28 29 30 15 33 34 35 36 1.9062 1.2742 1.4802 1.3894 1.0212 1.4031 1.4605 1.0214 1.5584 1.5479 1.1072 1.5554 1.1062 1.1066 1.549 1.1086 1.1057 1.5528 1.1095 1.1079 1.5558 1.1119 1.1092 1.5533 1.1098 1.1107 1.5573 1.1067 1.1083 1.1084 1.1092 1.5295 1.1074 1.1066 1.1004 1.0993 -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 5 5 13 13 13 14 3 3 3 6 6 7 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 12 12 27 10 10 10 11 11 29 2 2 3 4 4 4 15 15 33 1 1 1 14 14 35 3 3 3 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 14 14 14 14 14 14 15 15 15 15 15 15 13 31 31 14 32 32 6 7 16 7 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 3 4 4 15 33 34 33 34 34 14 35 36 35 36 36 121.6177 117.6982 120.2346 120.6743 121.0383 117.5133 110.6153 110.0677 105.3871 116.2078 106.6904 107.1978 115.2233 105.8922 109.5987 109.903 109.6961 106.0875 118.4892 107.174 107.8216 108.1362 108.6388 105.9013 115.6761 110.002 108.5319 109.8211 106.8996 105.3541 117.3482 110.4519 106.5137 108.8181 107.9427 105.015 118.4808 107.8181 108.0506 107.7817 108.0291 106.0284 115.4704 110.3506 107.015 108.8917 109.132 105.4994 115.682 106.8065 109.8044 108.5111 109.9251 105.5787 122.9548 122.1119 114.9332 113.4383 106.2521 110.7236 108.2628 109.6511 108.3122 109.9783 104.8882 105.1208 112.3486 112.4742 111.4921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 31 31 31 5 5 31 31 14 14 32 32 13 13 13 32 32 32 3 3 3 7 7 7 16 16 16 3 3 3 6 6 6 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 4 4 4 33 33 33 34 34 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 5 5 5 5 5 5 13 13 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 6 7 16 6 7 16 2 4 2 4 2 3 2 3 15 33 34 15 33 34 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 12 27 28 12 27 28 12 27 28 11 29 30 11 29 30 11 29 30 10 29 30 10 29 30 10 29 30 1 35 36 1 35 36 1 35 -84.8659 145.36 30.0813 87.4552 -42.319 -157.5976 -1.4813 178.6164 -173.6106 6.4872 -1.5904 178.3127 -171.2628 8.6404 -108.0535 10.7726 128.1729 61.9727 -179.2011 -61.8008 -172.9243 65.382 -48.6477 -46.4986 -168.1923 77.778 72.9492 -48.7445 -162.7742 63.9443 -58.6317 -172.2461 -62.7551 174.6688 61.0545 178.0724 55.4964 -58.1179 101.6903 -23.4363 -138.2211 -138.8069 96.0664 -18.7183 -22.5353 -147.6619 97.5533 65.2854 -60.198 -173.7112 -172.6223 61.8943 -51.6189 -58.1192 176.3974 62.8842 -65.7188 171.644 57.4527 59.5008 -63.1364 -177.3277 173.3085 50.6712 -63.5201 42.9301 -81.0701 164.6263 169.2191 45.2189 -69.0847 -77.3249 158.6749 44.3713 66.2634 -172.8558 -58.8424 -171.0811 -50.2003 63.813 -56.9187 63.9621 177.9754 -100.1504 139.8931 24.8933 24.61 -95.3465 149.6537 139.2977 19.3412 -95.6586 -63.5266 -179.9529 53.2661 178.8101 62.3838 -64.3973 60.8303 -55.596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|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 0.74381 1.22407 0.97349 1.01260 1.07836 0.92296 1.80137 1.78463 1.80277 0.22770 0.22861 0.22759 0.90283 0.69513 0.92070 0.94358 0.56433 0.97641 1.13241 0.85930 0.96625 0.83682 1.26878 1.06074 1.09469 0.43275 0.24906 0.36798 1.15918 0.83112 0.82083 0.73971 0.96551 1.02054 1.11477 0.17725 0.22235 0.35972 1.15926 0.83108 0.82738 0.73804 0.94920 0.97386 1.15698 0.15759 0.15497 0.43475 1.17442 0.81409 0.73191 0.58760 0.78562 0.89532 0.88711 0.03824 0.06722 0.09730 1.17428 0.81413 0.72444 0.62500 0.87833 0.91138 0.87708 0.07609 0.21156 0.13974 1.17427 0.81417 0.72110 0.64056 0.91271 0.86803 0.88798 0.14365 0.07539 0.16399 1.17428 0.81424 0.72392 0.62075 0.85912 0.90408 0.90178 0.05527 0.17036 0.15200 1.17429 0.81423 0.72474 0.61431 0.88945 0.88731 0.88369 0.16072 0.17110 0.12963 1.17431 0.81424 0.72589 0.60922 0.89059 0.86688 0.89758 0.17238 0.08702 0.19457 1.17428 0.81421 0.72449 0.61448 0.87232 0.90868 0.88172 0.09918 0.14702 0.16003 1.17428 0.81424 0.72495 0.61872 0.89208 0.86615 0.90507 0.14511 0.07429 0.15829 1.17447 0.81438 0.79374 0.14640 0.85625 0.85228 0.79886 0.06781 0.09037 0.13549 1.17433 0.81430 0.73112 0.61565 0.80683 0.91855 0.90071 0.06724 0.22075 0.12919 1.17438 0.81413 0.73508 0.75095 0.94315 0.73881 0.94673 0.24328 0.06966 0.18068 0.50461 0.23832 0.51401 0.23502 0.51624 0.29867 0.51139 0.27329 0.51409 0.28910 0.51583 0.29042 0.51547 0.28023 0.51807 0.29811 0.51397 0.27116 0.51598 0.27919 0.51525 0.28008 0.51726 0.28778 0.51717 0.26931 0.51641 0.28141 0.51583 0.28842 0.50080 0.22121 0.49620 0.22110 0.49981 0.24354 0.50859 0.24684 0.50880 0.22630 0.50509 0.20008 -1.5224 -1.3224 1.0729 2.2842 -97.9440 -102.4915 -99.6813 5.3143 3.5666 -0.4297 2.0949 -2.4526 0.3577 5.3143 3.5666 -0.4297 -106.9812 18.1755 -0.2255 -38.0605 57.6896 10.1829 -31.4397 8.3273 8.8642 -2.2347 -6780.5536 -938.8716 -395.4472 245.7615 69.4850 -65.9582 -30.1617 27.3639 -41.4010 -1260.4133 -1166.7354 -221.8233 -31.0710 23.5847 -15.1597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.5834999999999 AuxInfo=1/0/N:12,10,11,8,9,6,7,15,14,5,13,1,4,3,2/E:(2,3)(4,5)(6,7)/CRV:11.3,15.1/rA:36ClO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8;s9;s10s11;s2s3s4;s4;s1s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.197036 0.000000 5.233669 2.340971 0.000000 3.239037 2.343718 2.354267 0.000000 6.640159 2.865059 1.480169 3.743545 0.000000 7.616966 3.454254 2.498776 4.476587 1.558408 0.000000 7.254584 4.231707 2.481778 4.767307 1.547899 2.637284 0.000000 9.105228 4.721901 3.910122 5.995070 2.629420 1.555407 3.107465 0.000000 7.579302 5.319342 3.151791 5.300118 2.661362 3.303978 1.549019 3.736574 0.000000 9.968316 6.047714 4.788138 6.958635 3.620944 2.631252 3.592029 1.552810 3.610107 0.000000 8.645269 6.052384 3.989277 6.128223 3.346780 3.244491 2.652208 3.332206 1.555793 2.633380 0.000000 9.828798 6.524574 4.817209 7.093322 3.753246 3.325787 3.108670 2.669135 2.632435 1.553289 1.557341 0.000000 4.489709 1.274231 1.389380 1.403072 2.505501 3.289526 3.721579 4.742501 4.535580 5.839503 5.339373 6.082956 0.000000 2.822234 2.831196 3.715210 1.460456 4.989968 5.629665 6.105287 7.121074 6.741953 8.202903 7.559374 8.462346 2.488432 0.000000 1.906190 3.795938 4.615332 2.499827 5.880659 6.782772 6.777464 8.229835 7.446150 9.320281 8.473874 9.428474 3.496998 1.529459 0.000000 6.763807 2.463682 2.070380 3.937602 1.107194 2.155369 2.152981 2.945713 3.561501 4.206637 4.323560 4.491814 2.572016 4.973217 5.755296 0.000000 7.461784 2.900846 2.738510 4.233283 2.143936 1.106212 3.525595 2.194194 4.327911 3.466435 4.319726 4.375506 3.042199 5.169616 6.417881 2.349037 0.000000 7.564306 4.004149 2.665317 4.490093 2.193217 1.106624 3.038310 2.191834 3.184151 2.667712 2.824391 3.218210 3.556926 5.712456 6.940705 3.061917 1.768266 0.000000 6.795722 4.272354 2.683477 4.679338 2.153684 3.549260 1.108595 4.108121 2.167374 4.677787 3.565550 4.110499 3.748558 5.950710 6.380281 2.413056 4.281518 3.994938 0.000000 8.269474 4.825292 3.416593 5.715292 2.160103 2.875157 1.105653 2.766866 2.171791 3.201223 2.885699 2.764521 4.548775 6.991819 7.672959 2.439443 3.775526 3.458019 1.767230 0.000000 9.270637 4.798388 4.120755 6.271067 2.670648 2.197947 2.883122 1.109534 3.814432 2.193330 3.725505 2.938461 4.935054 7.373679 8.335837 2.672126 2.782305 3.055242 3.729437 2.233075 0.000000 9.675879 4.999817 4.623879 6.480445 3.451538 2.177640 4.155581 1.107896 4.825583 2.153798 4.324866 3.564251 5.226245 7.462996 8.654950 3.579506 2.309304 2.770803 5.107982 3.797421 1.763367 0.000000 6.742707 5.199958 2.878822 4.703879 2.947483 3.693777 2.199863 4.472814 1.111888 4.431133 2.184669 3.559443 4.210033 6.159153 6.817391 3.910530 4.592295 3.381652 2.524177 3.099967 4.674335 5.507795 0.000000 8.141752 6.183823 4.070096 6.142668 3.554133 4.304823 2.146312 4.522620 1.109235 4.253029 2.171216 3.004995 5.419433 7.569218 8.121343 4.295536 5.339409 4.261683 2.393955 2.476094 4.413985 5.629006 1.762314 0.000000 11.011027 6.878349 5.797706 7.972763 4.535733 3.549407 4.440127 2.167375 4.532241 1.109797 3.550665 2.167313 6.796563 9.175969 10.289984 4.958465 4.251012 3.709996 5.474018 3.832972 2.521080 2.392534 5.435536 5.021412 0.000000 10.012691 6.273681 4.997981 6.982884 4.071660 2.845514 4.251072 2.171098 4.050744 1.110691 2.842899 2.171233 5.990695 8.201639 9.424679 4.778610 3.545078 2.497556 5.359661 4.085366 3.094231 2.482879 4.670624 4.807762 1.773692 0.000000 8.290979 5.697212 3.702337 5.653709 3.281916 2.862816 3.092087 3.240758 2.200625 2.663216 1.106674 2.183138 4.951507 7.046505 8.096623 4.337200 3.820112 2.115350 4.050864 3.498782 3.915041 4.092880 2.435705 3.072369 3.698888 2.477364 0.000000 9.148164 7.033807 4.861481 6.867445 4.378653 4.327066 3.541874 4.380812 2.158192 3.464902 1.108250 2.187431 6.222231 8.316466 9.176313 5.367629 5.383286 3.796277 4.300933 3.779615 4.761475 5.335097 2.538973 2.360994 4.243955 3.544530 1.763077 0.000000 10.760763 7.595167 5.845698 8.075810 4.846082 4.321788 4.158252 3.563249 3.461682 2.153306 2.179402 1.108357 7.122760 9.457320 10.444231 5.598293 5.332383 4.080769 5.112073 3.793623 3.874842 4.298169 4.308243 3.647150 2.388105 2.484914 2.747332 2.299625 0.000000 9.997374 6.629523 5.009285 7.355066 3.808105 3.707801 2.872552 2.933381 2.680672 2.193293 2.198417 1.109209 6.268445 8.711774 9.552880 4.358589 4.749357 3.878656 3.720602 2.219117 2.768308 3.874424 3.761593 2.750171 2.525159 3.094107 3.054387 2.771732 1.766109 0.000000 5.070161 3.246501 1.021208 2.528225 2.153824 3.015913 2.677206 4.390871 2.820990 4.978076 3.663446 4.775466 2.098128 3.987093 4.828002 2.966174 3.430861 2.829605 2.874236 3.734702 4.700578 5.188134 2.226363 3.726909 6.049153 5.081040 3.335950 4.366778 5.713826 5.064112 0.000000 2.915727 3.254976 2.549600 1.021422 4.028613 4.825476 4.796270 6.342703 5.056642 7.120249 5.920968 7.062706 2.118912 2.134119 2.837271 4.422078 4.778245 4.666423 4.668513 5.836210 6.652444 6.940097 4.286081 5.837210 8.182347 7.107298 5.463923 6.524460 7.986930 7.356514 2.306640 0.000000 3.804201 2.308851 3.875356 2.065064 4.920019 5.442693 6.186188 6.848049 7.017412 8.070732 7.777900 8.500355 2.499369 1.107391 2.151068 4.709798 4.813139 5.684769 6.086900 6.949346 7.056276 7.059517 6.589964 7.878737 8.969251 8.109117 7.269200 8.635278 9.526273 8.715116 4.390784 2.984043 0.000000 2.998774 3.665089 4.386408 2.121597 5.701261 6.140355 6.850136 7.663120 7.328660 8.661911 8.002476 8.964975 3.265717 1.106570 2.168422 5.808046 5.638092 6.061225 6.795398 7.765636 8.045547 7.945620 6.670566 8.205476 9.654800 8.524007 7.368833 8.703502 9.904284 9.328570 4.512538 2.531037 1.794672 0.000000 2.433598 4.514361 5.622379 3.457410 6.845106 7.667679 7.810497 9.101936 8.522414 10.249625 9.519132 10.438539 4.415300 2.197753 1.100428 6.645195 7.197956 7.846140 7.419155 8.671626 9.210902 9.443493 7.905878 9.210439 11.197505 10.329975 9.104942 10.239038 11.460190 10.570513 5.879175 3.848301 2.533004 2.511129 0.000000 2.436240 3.605191 4.440351 2.757369 5.565609 6.644688 6.339772 8.001363 7.141061 9.133029 8.296605 9.178728 3.409585 2.198444 1.099304 5.308792 6.352109 6.939942 5.809560 7.174467 7.964607 8.480324 6.603267 7.723859 10.063700 9.366031 8.053330 9.025180 10.225571 9.178095 4.753110 3.131097 2.547436 3.102275 1.818191 0.000000 1.1729399 0.1810067 0.1653314 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= 194 194 194 194 195 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9316 NPrTT= 45527 LenC2= 8208 LenP2D= 26520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.38D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1075.28262989235 -1075.26255497105 0.020074921300 -1075.55596247592 -0.293407504865 -1075.46828832113 0.087674154782 -1075.63671385395 -0.168425532815 -1075.65835467706 -0.021640823114 -1075.65852985096 -0.000175173897 -1075.65858797916 -0.000058128199 -1075.65858974285 -0.000001763690 -1075.65849844683 0.000091296022 -1075.65849898548 -0.000000538653 -1075.65849896976 0.000000015724 -1075.65849900894 -0.000000039188 -1075.65849901060 -0.000000001651 -1075.65849901095 -0.000000000351 -1075.65849901100 -0.000000000053 -1075.65849901097 0.000000000025 -1075.65849901 17 1.071586381186e+03 -4.817044178835e+03 1.524601698824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.98956083e-01 -5.20266147e-01 4.22104655e-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 17 8 7 7 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 0.012738912 -0.036486446 -0.000883717 0.001938931 0.057124491 -0.027842737 0.001380714 0.013758599 -0.002882021 0.000277055 0.006443135 -0.010627326 0.013865962 -0.001439195 -0.005629412 0.007540222 0.005895231 0.005408700 -0.002083639 0.002889082 -0.012227880 -0.005040649 0.010926500 0.001531203 0.002793994 -0.007494351 -0.001087848 -0.010032866 0.005496857 -0.003399607 0.001170037 -0.006721001 0.010262050 -0.010024948 -0.001876318 0.001635700 -0.001942085 -0.058853156 0.030298861 -0.006463031 0.010049169 0.013243269 -0.006190405 0.033032317 -0.009062795 -0.001408486 -0.008818347 0.010597571 0.001456751 -0.002647806 -0.002527290 0.002906298 0.004686041 -0.003349322 0.000032456 0.002053740 0.001583637 0.003061829 -0.002309868 0.000550928 -0.000353820 0.000217162 -0.000540238 -0.001097811 -0.000851197 0.000108330 0.001892517 -0.002417623 0.000452248 0.000397722 0.000950949 0.000105188 -0.000588271 0.000278850 -0.000706395 0.001262290 -0.000719313 0.001209588 -0.005130804 -0.005352361 -0.001403366 0.001060121 -0.001278116 -0.000453202 -0.000370455 0.000896476 0.000454498 -0.000791797 0.000239601 -0.000113582 0.002385258 -0.003552667 0.002961811 -0.002662137 -0.002554014 0.002089629 -0.000256177 -0.011048424 -0.001309843 -0.000631342 0.000861718 -0.006256189 -0.001700562 -0.001197380 0.001983804 0.000608214 -0.000182337 0.005825757 0.058853156 0.011192850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1075.67353135818 -1075.67366907176 -0.000137713579 -1075.67366919748 -0.000000125725 -1075.67364581018 0.000023387302 -1075.67364592083 -0.000000110646 -1075.67364616255 -0.000000241727 -1075.67364636077 -0.000000198213 -1075.67364642015 -0.000000059388 -1075.67364642063 -0.000000000481 -1075.67364642074 -0.000000000104 -1075.67364642071 0.000000000030 -1075.67364642 11 1.071169424140e+03 -4.768803151733e+03 1.500771613639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.688645 -18.716995 -14.017554 -14.012678 -10.016354 -9.959385 -9.943678 -9.931043 -9.898312 -9.893415 -9.891679 -9.889909 -9.889192 -9.887709 -9.882562 -9.167332 -6.992743 -6.979836 -6.979338 -0.946151 -0.845826 -0.830252 -0.765649 -0.736895 -0.695630 -0.693796 -0.667526 -0.611764 -0.610676 -0.575025 -0.539813 -0.523221 -0.520456 -0.513752 -0.486489 -0.449662 -0.425933 -0.419166 -0.409554 -0.401217 -0.394791 -0.384921 -0.371560 -0.369365 -0.366351 -0.364437 -0.346178 -0.342617 -0.326941 -0.322803 -0.317349 -0.304200 -0.294743 -0.287864 -0.286204 -0.269894 -0.266118 -0.259699 -0.255100 -0.251396 -0.210733 -0.203667 -0.198757 -0.032382 0.015838 0.038900 0.074833 0.083999 0.093880 0.095469 0.100670 0.104323 0.106773 0.111913 0.124939 0.126739 0.131808 0.140729 0.147764 0.151342 0.156053 0.166142 0.167471 0.171033 0.171897 0.180764 0.184119 0.184624 0.190933 0.192722 0.211965 0.216473 0.224692 0.242140 0.246825 0.252949 0.260735 0.264718 0.276673 0.279440 0.291054 0.294778 0.296659 0.303895 0.313505 0.315477 0.324832 0.332551 0.335222 0.343537 0.355929 0.367887 0.381349 0.385800 0.389999 0.397488 0.398218 0.411529 0.429869 0.438798 0.442152 0.457933 0.472303 0.484193 0.496325 0.501437 0.506049 0.527152 0.547058 0.557504 0.571379 0.586663 0.592981 0.604553 0.643483 0.661293 0.688315 0.699244 0.705797 0.721897 0.751949 0.795270 0.807484 0.817373 0.828940 0.847457 0.857458 0.874828 0.892212 0.930773 0.939842 0.954515 0.964321 0.975897 0.997634 1.010026 1.034038 1.053661 1.059057 1.074270 1.089021 1.099431 1.103497 1.121185 1.125681 1.128868 1.151570 1.159307 1.168337 1.188090 1.234757 1.247818 1.266370 1.320766 1.337058 1.392807 1.421980 1.461733 1.510567 1.565905 1.703086 5.900725 5.911143 5.923417 8.638275 22.386550 22.477539 22.489477 22.543789 22.562522 22.597802 22.654537 22.662351 22.674987 22.689161 22.701808 31.481520 31.523694 41.566941 217.508828 137.017173 29.118231 22.046394 22.045687 15.960375 15.958039 15.958511 15.959929 15.958710 15.957178 15.958604 15.958782 15.958841 15.958570 15.957243 21.398261 20.480176 20.496863 20.497643 2.310302 2.209585 1.860333 2.443931 1.384546 1.448610 1.496256 1.949481 1.462766 1.439666 1.662723 1.633244 1.352479 1.413508 1.376227 1.252037 1.217799 0.964902 1.173827 1.143146 1.375024 1.255454 1.085525 1.218009 1.134660 1.067571 1.217759 1.403280 2.127925 1.412860 1.656138 1.240037 1.181598 1.228158 1.209312 1.242460 1.285207 1.274219 2.304459 2.306063 1.277030 2.120938 2.214116 1.906330 2.407643 2.267925 1.288320 1.182641 1.136035 1.220110 1.128676 1.164610 1.206388 1.094063 1.081841 1.451334 1.147671 1.218891 1.198609 1.214582 1.396494 1.273365 1.198284 1.262070 1.416952 1.301928 1.256753 1.344096 1.341689 1.474662 1.389638 1.352722 1.560618 1.681177 1.464724 1.240948 1.288791 1.182795 1.336605 1.308405 1.202154 1.525844 1.473162 1.511698 1.317029 1.599188 1.389218 1.702360 1.412506 1.600660 1.846575 2.146289 1.822999 1.731881 1.864695 2.435053 2.218933 2.069827 2.556025 2.492549 2.338522 2.240199 2.094339 2.029784 2.208834 2.334582 3.026735 2.168441 2.173090 1.932298 1.939800 2.053416 2.294946 2.009522 2.843771 2.134558 2.059917 2.283747 2.669438 3.017805 1.804267 2.616236 2.708635 2.763193 2.668875 2.808782 2.784143 2.910396 3.022574 3.004483 2.952099 2.948236 3.072197 3.004707 2.989994 3.007784 2.932789 2.985655 2.855162 2.845892 2.762573 2.836719 2.623993 2.711536 2.672287 2.727465 2.693060 2.700053 2.663920 2.760055 2.727802 2.741331 2.863237 2.698103 2.835796 2.913324 2.979302 3.509038 3.416507 2.930776 3.363363 5.067612 16.522426 16.540140 16.548170 34.750281 57.396793 57.410202 57.420617 57.414602 57.414052 57.381389 57.394283 57.397442 57.378333 57.371151 57.380750 80.073101 80.074413 105.846236 561.684292 1.071169424140D+03 PT3215.900S 2018-02-19T16:58:18.000+01:00 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 Cl O N N 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 -0.030913 -0.268773 -0.410985 -0.383096 -0.078816 -0.432019 -0.401840 -0.375798 -0.449482 -0.432674 -0.396407 -0.373191 0.269954 -0.378680 -0.596845 0.257070 0.250976 0.185092 0.215322 0.196819 0.193750 0.204300 0.183825 0.214861 0.204827 0.204665 0.194960 0.213517 0.202181 0.195754 0.277993 0.282703 0.256650 0.244576 0.264895 0.294826 0.00000 -9.95939 -9.94368 -9.93104 -9.89831 -9.89341 -9.89168 -9.88991 -9.88919 -9.88771 -9.88256 -9.16733 -6.99274 -6.97984 -6.97934 -0.94615 -0.84583 -0.83025 -0.76565 -0.73689 -0.69563 -0.69380 -0.66753 -0.61176 -0.61068 -0.57502 -0.53981 -0.52322 -0.52046 -0.51375 -0.48649 -0.44966 -0.42593 -0.41917 -0.40955 -0.40122 -0.39479 -0.38492 -0.37156 -0.36937 -0.36635 -0.36444 -0.34618 -0.34262 -0.32694 -0.32280 -0.31735 -0.30420 -0.29474 -0.28786 -0.28620 -0.26989 -0.26612 -0.25970 -0.25510 -0.25140 -0.21073 -0.20367 -0.19876 -0.03238 0.01584 0.03890 0.07483 0.08400 0.09388 0.09547 0.10067 0.10432 0.10677 0.11191 0.12494 0.12674 0.13181 0.14073 0.14776 0.15134 0.15605 0.16614 0.16747 0.17103 0.17190 0.18076 0.18412 0.18462 0.19093 0.19272 0.21196 0.21647 0.22469 0.24214 0.24683 0.25295 0.26074 0.26472 0.27667 0.27944 0.29105 0.29478 0.29666 0.30389 0.31350 0.31548 0.32483 0.33255 0.33522 0.34354 0.35593 0.36789 0.38135 0.38580 0.39000 0.39749 0.39822 0.41153 0.42987 0.43880 0.44215 0.45793 0.47230 0.48419 0.49632 0.50144 0.50605 0.52715 0.54706 0.55750 0.57138 0.58666 0.59298 0.60455 0.64348 0.66129 0.68832 0.69924 0.70580 0.72190 0.75195 0.79527 0.80748 0.81737 0.82894 0.84746 0.85746 0.87483 0.89221 0.93077 0.93984 0.95451 0.96432 0.97590 0.99763 1.01003 1.03404 1.05366 1.05906 1.07427 1.08902 1.09943 1.10350 1.12119 1.12568 1.12887 1.15157 1.15931 1.16834 1.18809 1.23476 1.24782 1.26637 1.32077 1.33706 1.39281 1.42198 1.46173 1.51057 1.56590 1.70309 5.90072 5.91114 5.92342 8.63828 22.38655 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0.31759 -0.17637 -0.00118 0.41506 -0.48717 0.16200 -0.31785 0.66825 0.14822 0.29717 -0.07144 0.82919 0.07449 -0.03622 -0.53269 0.26048 0.93653 -0.98977 0.49531 -0.36280 -0.26729 -0.22398 -0.00163 0.24410 0.01960 -0.08018 -0.85849 1.02441 0.80008 0.03909 0.97831 -1.07795 0.67223 -1.19222 0.71422 -0.52031 -0.20084 -0.41064 -0.10064 0.16457 -0.00941 -0.19851 -0.37215 -0.07535 0.01422 0.43256 -0.41971 0.05403 0.17137 0.10284 -0.17462 -0.09823 0.02944 0.02500 -0.04596 -0.12658 0.05190 -0.00723 0.00577 0.10944 0.01123 -0.00275 0.00223 0.00012 0.00911 -0.00577 -0.04306 0.00887 0.00708 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|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 0.74382 1.22405 0.97380 1.01277 1.07811 0.93203 1.80124 1.78512 1.80114 0.22802 0.22919 0.22807 0.89741 0.69349 0.89593 0.96932 0.63680 0.96115 1.13250 0.85925 0.96853 0.85683 1.27762 1.02187 1.08832 0.45719 0.25984 0.39858 1.15911 0.83120 0.81721 0.71632 0.96919 1.00455 1.14796 0.17162 0.18682 0.41769 1.15910 0.83128 0.81620 0.70417 0.95883 0.98800 1.17853 0.14977 0.18190 0.43796 1.17439 0.81410 0.73205 0.58356 0.78445 0.90198 0.89072 0.02956 0.06112 0.08528 1.17431 0.81416 0.72492 0.62950 0.86805 0.91103 0.87585 0.06391 0.20435 0.14908 1.17428 0.81419 0.72116 0.65231 0.91518 0.86280 0.88510 0.14534 0.07169 0.16665 1.17431 0.81425 0.72328 0.63257 0.85157 0.89599 0.90274 0.06258 0.15498 0.15913 1.17432 0.81424 0.72413 0.62499 0.88155 0.88167 0.88195 0.14809 0.17275 0.12510 1.17434 0.81425 0.72589 0.61741 0.88704 0.85774 0.89602 0.16484 0.08624 0.19455 1.17431 0.81424 0.72418 0.62437 0.86221 0.90498 0.88079 0.09488 0.13874 0.16970 1.17432 0.81425 0.72424 0.63018 0.88457 0.85786 0.90494 0.13686 0.07639 0.16386 1.17449 0.81446 0.79258 0.11746 0.85083 0.85157 0.79081 0.09354 0.07466 0.14112 1.17428 0.81432 0.73194 0.60460 0.80166 0.91550 0.93153 0.02456 0.16700 0.16876 1.17451 0.81409 0.73997 0.75609 0.93407 0.70400 0.93247 0.19331 0.10308 0.19664 0.51292 0.23038 0.51432 0.24078 0.51566 0.29796 0.51250 0.27933 0.51537 0.28329 0.51444 0.29463 0.51526 0.28652 0.51612 0.30839 0.51443 0.27606 0.51507 0.28558 0.51391 0.29105 0.51684 0.28542 0.51632 0.27895 0.51567 0.29004 0.51449 0.29243 0.49852 0.22203 0.49391 0.21375 0.50002 0.23267 0.51183 0.24913 0.50978 0.22616 0.50888 0.21044 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 Cl O N N 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 -0.091466 -0.320521 -0.421675 -0.405736 -0.057205 -0.415167 -0.408705 -0.371394 -0.428799 -0.418301 -0.388407 -0.367476 0.298474 -0.334147 -0.548226 0.256697 0.244901 0.186378 0.208164 0.201341 0.190938 0.198223 0.175493 0.209508 0.199353 0.195040 0.197741 0.204733 0.194291 0.193076 0.279455 0.292341 0.267313 0.239037 0.264054 0.280676 0.00000 -6.27314465e-01 -6.62098070e-01 3.32604887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5945 -1.6829 0.8454 2.4676 -99.1061 -104.8020 -98.9273 6.7193 1.5409 1.0508 1.8391 -3.8569 2.0178 6.7193 1.5409 1.0508 -131.0824 15.4183 -12.6797 -48.8639 73.2666 -10.0916 -32.5485 8.3497 4.0431 2.7829 -7334.5610 -1046.1917 -355.8426 401.2813 -99.6242 -10.0243 -1.3113 -45.5754 -9.2804 -1385.2541 -1238.3236 -234.0246 1.3849 -0.6103 2.0119 0 -1075.6736464 6.227E-9 1.349E-5 1.3672899,-2.8674957,1.5002058,4.995649,1.1456269,0.7812182 C01 [X(C11H21Cl1N2O1)] -0.6273145 -0.6620981 0.3326049 @ 0.000003799 -0.000000734 -0.000005789 0.000005276 -0.000063069 0.000027319 -0.000012790 -0.000015152 0.000011901 0.000004830 -0.000016031 0.000016227 -0.000000149 0.000006385 -0.000007428 -0.000005921 -0.000007795 -0.000001207 -0.000001183 0.000012083 0.000003547 -0.000002907 -0.000002715 0.000015635 0.000011859 -0.000006066 -0.000017364 0.000001610 -0.000005815 -0.000005225 -0.000015243 0.000005302 -0.000010220 0.000003494 -0.000014145 0.000008389 -0.000006286 0.000083558 -0.000030894 0.000010158 0.000003110 -0.000003109 -0.000010730 0.000005172 0.000013173 -0.000012396 0.000012730 0.000002179 -0.000003518 -0.000000651 0.000008387 0.000002456 -0.000011181 0.000002640 0.000003051 0.000009724 -0.000012701 0.000008390 0.000012119 0.000001351 0.000006178 0.000003258 0.000002015 -0.000004223 -0.000005352 0.000015225 0.000001348 0.000004411 -0.000009898 0.000005277 0.000002130 -0.000012999 -0.000001154 -0.000006879 0.000002761 0.000000616 -0.000012307 0.000006707 0.000000719 -0.000008300 -0.000003473 0.000001741 -0.000007008 -0.000013177 -0.000000942 -0.000003945 -0.000004223 -0.000003511 -0.000001869 -0.000003170 0.000012822 -0.000005088 -0.000002468 -0.000002430 -0.000008820 -0.000007432 0.000005042 0.000019677 0.000009001 -0.000002473 -0.000002401 -0.000001474 -0.000004115 0.000008060 0.000005254 0.000001305 0.000017599 0.000000538 211.5834999999999 AuxInfo=1/0/N:12,10,11,8,9,6,7,15,14,5,13,1,4,3,2/E:(2,3)(4,5)(6,7)/CRV:11.3,15.1/rA:36ClO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8;s9;s10s11;s2s3s4;s4;s1s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000260447 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H21ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.5834999999999 0 1 AuxInfo=1/0/N:12,10,11,8,9,6,7,15,14,5,13,1,4,3,2/E:(2,3)(4,5)(6,7)/CRV:11.3,15.1/rA:36ClO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8;s9;s10s11;s2s3s4;s4;s1s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24404.inp" -scrdir="/scratch/" chk=000260447-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 000260447 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 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 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 3 0 2 2 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 (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| 0.000274 0.000046 0.090612 0.027514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.148943e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1121.1884963413 200 456 200 63 63 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 36 36 36 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 0 211.5834999999999 AuxInfo=1/0/N:12,10,11,8,9,6,7,15,14,5,13,1,4,3,2/E:(2,3)(4,5)(6,7)/CRV:11.3,15.1/rA:36ClO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8;s9;s10s11;s2s3s4;s4;s1s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.197035 0.000000 5.233670 2.340971 0.000000 3.239037 2.343718 2.354267 0.000000 6.640159 2.865059 1.480169 3.743545 0.000000 7.616966 3.454253 2.498776 4.476586 1.558407 0.000000 7.254584 4.231707 2.481777 4.767307 1.547899 2.637284 0.000000 9.105228 4.721901 3.910122 5.995069 2.629419 1.555407 3.107465 0.000000 7.579302 5.319342 3.151791 5.300119 2.661362 3.303978 1.549018 3.736574 0.000000 9.968317 6.047714 4.788138 6.958635 3.620943 2.631253 3.592029 1.552810 3.610107 0.000000 8.645269 6.052383 3.989276 6.128223 3.346780 3.244491 2.652207 3.332206 1.555793 2.633381 0.000000 9.828798 6.524573 4.817208 7.093322 3.753245 3.325787 3.108669 2.669135 2.632435 1.553288 1.557342 0.000000 4.489709 1.274230 1.389380 1.403072 2.505501 3.289526 3.721579 4.742501 4.535580 5.839504 5.339373 6.082955 0.000000 2.822234 2.831196 3.715210 1.460455 4.989969 5.629664 6.105287 7.121074 6.741953 8.202904 7.559373 8.462346 2.488432 0.000000 1.906189 3.795938 4.615332 2.499827 5.880659 6.782772 6.777464 8.229834 7.446150 9.320281 8.473873 9.428474 3.496998 1.529458 0.000000 6.763807 2.463681 2.070379 3.937602 1.107194 2.155368 2.152981 2.945713 3.561501 4.206637 4.323560 4.491814 2.572015 4.973217 5.755296 0.000000 7.461784 2.900846 2.738509 4.233283 2.143935 1.106212 3.525595 2.194194 4.327911 3.466435 4.319726 4.375506 3.042199 5.169616 6.417881 2.349036 0.000000 7.564306 4.004148 2.665316 4.490093 2.193216 1.106624 3.038310 2.191834 3.184152 2.667713 2.824391 3.218210 3.556925 5.712456 6.940705 3.061916 1.768266 0.000000 6.795722 4.272354 2.683477 4.679339 2.153685 3.549260 1.108595 4.108122 2.167374 4.677788 3.565551 4.110500 3.748558 5.950710 6.380281 2.413056 4.281518 3.994939 0.000000 8.269474 4.825292 3.416592 5.715292 2.160103 2.875157 1.105653 2.766865 2.171791 3.201222 2.885699 2.764521 4.548774 6.991819 7.672959 2.439443 3.775526 3.458019 1.767231 0.000000 9.270638 4.798389 4.120755 6.271068 2.670648 2.197947 2.883123 1.109534 3.814433 2.193330 3.725506 2.938461 4.935055 7.373680 8.335837 2.672126 2.782306 3.055243 3.729438 2.233075 0.000000 9.675879 4.999817 4.623878 6.480445 3.451537 2.177640 4.155581 1.107895 4.825583 2.153798 4.324866 3.564250 5.226245 7.462996 8.654950 3.579506 2.309304 2.770803 5.107983 3.797421 1.763368 0.000000 6.742707 5.199958 2.878822 4.703879 2.947484 3.693778 2.199863 4.472814 1.111889 4.431134 2.184669 3.559443 4.210033 6.159153 6.817391 3.910530 4.592296 3.381652 2.524178 3.099967 4.674336 5.507795 0.000000 8.141752 6.183822 4.070096 6.142669 3.554133 4.304824 2.146311 4.522621 1.109235 4.253030 2.171215 3.004995 5.419433 7.569218 8.121343 4.295536 5.339409 4.261683 2.393955 2.476095 4.413986 5.629006 1.762314 0.000000 11.011027 6.878349 5.797706 7.972763 4.535732 3.549408 4.440127 2.167375 4.532241 1.109797 3.550665 2.167312 6.796563 9.175969 10.289984 4.958465 4.251012 3.709996 5.474018 3.832971 2.521080 2.392535 5.435536 5.021411 0.000000 10.012691 6.273680 4.997981 6.982884 4.071659 2.845515 4.251072 2.171098 4.050744 1.110692 2.842899 2.171232 5.990695 8.201639 9.424679 4.778610 3.545078 2.497556 5.359662 4.085365 3.094232 2.482879 4.670624 4.807762 1.773692 0.000000 8.290979 5.697211 3.702336 5.653708 3.281915 2.862816 3.092086 3.240757 2.200624 2.663217 1.106673 2.183137 4.951507 7.046505 8.096623 4.337199 3.820112 2.115350 4.050864 3.498782 3.915041 4.092879 2.435705 3.072368 3.698888 2.477363 0.000000 9.148165 7.033807 4.861480 6.867445 4.378653 4.327066 3.541873 4.380811 2.158192 3.464903 1.108250 2.187431 6.222231 8.316466 9.176313 5.367628 5.383286 3.796277 4.300934 3.779614 4.761475 5.335096 2.538973 2.360995 4.243955 3.544529 1.763077 0.000000 10.760763 7.595166 5.845697 8.075809 4.846081 4.321788 4.158251 3.563249 3.461682 2.153306 2.179402 1.108357 7.122759 9.457320 10.444231 5.598292 5.332383 4.080769 5.112073 3.793622 3.874842 4.298169 4.308243 3.647150 2.388105 2.484913 2.747331 2.299625 0.000000 9.997374 6.629522 5.009285 7.355066 3.808104 3.707802 2.872552 2.933381 2.680672 2.193293 2.198417 1.109210 6.268445 8.711774 9.552880 4.358589 4.749357 3.878657 3.720602 2.219116 2.768308 3.874425 3.761594 2.750171 2.525158 3.094107 3.054386 2.771733 1.766108 0.000000 5.070161 3.246500 1.021208 2.528225 2.153824 3.015913 2.677206 4.390872 2.820991 4.978076 3.663446 4.775466 2.098127 3.987092 4.828001 2.966174 3.430861 2.829605 2.874237 3.734703 4.700579 5.188135 2.226363 3.726909 6.049153 5.081040 3.335950 4.366778 5.713826 5.064113 0.000000 2.915728 3.254976 2.549600 1.021422 4.028613 4.825476 4.796270 6.342702 5.056642 7.120249 5.920968 7.062705 2.118912 2.134120 2.837272 4.422077 4.778245 4.666423 4.668514 5.836210 6.652444 6.940097 4.286081 5.837210 8.182347 7.107297 5.463922 6.524459 7.986929 7.356514 2.306640 0.000000 3.804200 2.308851 3.875357 2.065064 4.920019 5.442693 6.186188 6.848049 7.017412 8.070732 7.777900 8.500355 2.499369 1.107391 2.151067 4.709798 4.813140 5.684768 6.086900 6.949346 7.056277 7.059517 6.589964 7.878737 8.969251 8.109117 7.269199 8.635278 9.526273 8.715117 4.390784 2.984043 0.000000 2.998774 3.665089 4.386409 2.121597 5.701261 6.140355 6.850136 7.663120 7.328660 8.661911 8.002475 8.964974 3.265718 1.106571 2.168423 5.808046 5.638093 6.061225 6.795398 7.765636 8.045548 7.945620 6.670566 8.205476 9.654800 8.524007 7.368832 8.703502 9.904284 9.328570 4.512538 2.531037 1.794672 0.000000 2.433598 4.514361 5.622379 3.457409 6.845106 7.667678 7.810496 9.101935 8.522414 10.249625 9.519131 10.438539 4.415299 2.197753 1.100428 6.645195 7.197956 7.846139 7.419155 8.671626 9.210902 9.443493 7.905878 9.210439 11.197505 10.329974 9.104941 10.239037 11.460189 10.570513 5.879175 3.848301 2.533004 2.511129 0.000000 2.436240 3.605191 4.440351 2.757369 5.565609 6.644688 6.339772 8.001363 7.141061 9.133030 8.296605 9.178728 3.409585 2.198444 1.099304 5.308792 6.352109 6.939942 5.809560 7.174467 7.964608 8.480324 6.603267 7.723860 10.063700 9.366031 8.053330 9.025180 10.225571 9.178095 4.753110 3.131098 2.547436 3.102275 1.818191 0.000000 C11H21ClN2O 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 0 211.5834999999999 AuxInfo=1/0/N:12,10,11,8,9,6,7,15,14,5,13,1,4,3,2/E:(2,3)(4,5)(6,7)/CRV:11.3,15.1/rA:36ClO1NNCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s7;s8;s9;s10s11;s2s3s4;s4;s1s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1729400 0.1810067 0.1653314 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= 9316 NPrTT= 45527 LenC2= 8208 LenP2D= 26520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.38D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1075.30149532686 -1075.21664484586 0.084850481005 -1075.53626230914 -0.319617463282 -1075.45970151286 0.076560796276 -1075.62848419215 -0.168782679292 -1075.67296825489 -0.044484062735 -1075.67350769330 -0.000539438413 -1075.67364418331 -0.000136490011 -1075.67365296515 -0.000008781835 -1075.67361309188 0.000039873274 -1075.67361312549 -0.000000033616 -1075.67361347678 -0.000000351288 -1075.67361375569 -0.000000278911 -1075.67361381766 -0.000000061965 -1075.67361381884 -0.000000001187 -1075.67361381892 -0.000000000081 -1075.67361381895 -0.000000000029 -1075.67361382 17 1.071169580274e+03 -4.768803414196e+03 1.500771723762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085792. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.63D-15 1.00D-09 XBig12= 1.57D+02 5.20D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.63D-15 1.00D-09 XBig12= 5.60D+01 2.53D+00. 108 vectors produced by pass 2 Test12= 8.63D-15 1.00D-09 XBig12= 1.54D-01 3.24D-02. 108 vectors produced by pass 3 Test12= 8.63D-15 1.00D-09 XBig12= 5.99D-05 5.29D-04. 51 vectors produced by pass 4 Test12= 8.63D-15 1.00D-09 XBig12= 2.90D-09 4.23D-06. 4 vectors produced by pass 5 Test12= 8.63D-15 1.00D-09 XBig12= 8.65D-14 2.70D-08. 1 vectors produced by pass 6 Test12= 8.63D-15 1.00D-09 XBig12= 8.50D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 488 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.229 1.566 142.181 -2.627 -5.016 109.487 231.976 5.791 252.350 -12.090 -23.927 189.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2085.500S 2018-02-19T17:07:09.000+01:00 -100.68865 -18.71699 -14.01755 -14.01268 -10.01635 -9.95939 -9.94368 -9.93104 -9.89831 -9.89342 -9.89168 -9.88991 -9.88919 -9.88770 -9.88255 -9.16733 -6.99274 -6.97984 -6.97934 -0.94615 -0.84582 -0.83025 -0.76565 -0.73689 -0.69563 -0.69379 -0.66753 -0.61176 -0.61068 -0.57502 -0.53981 -0.52322 -0.52046 -0.51375 -0.48649 -0.44966 -0.42593 -0.41916 -0.40955 -0.40122 -0.39479 -0.38492 -0.37156 -0.36936 -0.36635 -0.36444 -0.34618 -0.34262 -0.32694 -0.32280 -0.31735 -0.30420 -0.29474 -0.28786 -0.28620 -0.26989 -0.26612 -0.25970 -0.25510 -0.25140 -0.21073 -0.20366 -0.19875 -0.03238 0.01584 0.03890 0.07483 0.08400 0.09388 0.09547 0.10067 0.10433 0.10678 0.11192 0.12494 0.12674 0.13181 0.14073 0.14777 0.15134 0.15606 0.16614 0.16747 0.17104 0.17190 0.18076 0.18412 0.18462 0.19094 0.19272 0.21197 0.21647 0.22469 0.24215 0.24684 0.25295 0.26075 0.26472 0.27668 0.27945 0.29105 0.29478 0.29666 0.30390 0.31351 0.31548 0.32483 0.33256 0.33523 0.34354 0.35595 0.36790 0.38136 0.38582 0.39001 0.39750 0.39822 0.41153 0.42987 0.43880 0.44215 0.45793 0.47230 0.48420 0.49633 0.50145 0.50606 0.52716 0.54706 0.55751 0.57138 0.58668 0.59298 0.60457 0.64349 0.66129 0.68832 0.69924 0.70580 0.72190 0.75195 0.79527 0.80749 0.81737 0.82894 0.84746 0.85746 0.87483 0.89222 0.93078 0.93985 0.95452 0.96432 0.97590 0.99763 1.01003 1.03404 1.05367 1.05906 1.07428 1.08902 1.09943 1.10350 1.12119 1.12568 1.12887 1.15157 1.15931 1.16834 1.18809 1.23475 1.24783 1.26638 1.32076 1.33706 1.39281 1.42199 1.46175 1.51057 1.56591 1.70310 5.90072 5.91115 5.92341 8.63827 22.38656 22.47754 22.48948 22.54379 22.56253 22.59780 22.65454 22.66235 22.67499 22.68916 22.70181 31.48153 31.52370 41.56694 217.50883 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 Cl O N N 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 -0.091468 -0.320540 -0.421704 -0.405764 -0.057196 -0.415030 -0.408761 -0.371372 -0.428861 -0.418353 -0.388333 -0.367447 0.298554 -0.334157 -0.548202 0.256694 0.244870 0.186322 0.208187 0.201355 0.190921 0.198215 0.175502 0.209516 0.199355 0.195043 0.197718 0.204720 0.194294 0.193069 0.279451 0.292335 0.267310 0.239036 0.264052 0.280667 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 Cl O N N C C C C C C C C C C C -0.091468 -0.320540 -0.142254 -0.113428 0.199499 0.016161 0.000781 0.017764 -0.043843 -0.023954 0.014105 0.019916 0.298554 0.172189 -0.003483 0.00000 -6.20150036e-01 6.57087572e-01 -3.55319646e-01 1.78228740e+02 1.56638455e+00 1.42181004e+02 -2.62705711e+00 -5.01592829e+00 1.09486558e+02 -0.0006 0.0010 0.0014 3.7420 4.2606 16.9821 24.2286 33.5485 42.5322 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5785 29.4835 42.3485 62.7120 71.2479 96.7700 147.2414 169.2355 197.5849 216.4513 246.6080 253.3863 268.3261 317.9620 326.3326 357.1917 368.7950 405.5705 435.4816 452.0582 477.6753 527.5987 537.4012 578.6841 593.8637 688.1035 704.8871 710.7590 761.9715 772.0644 794.8965 841.9012 856.5166 869.5563 893.5090 954.1183 959.8079 978.1461 982.7381 1003.1956 1017.4865 1042.6826 1067.7376 1101.5880 1111.9081 1120.0104 1129.2860 1145.2700 1153.8424 1181.6186 1203.5079 1209.8919 1222.9319 1229.8809 1240.7490 1258.1078 1262.0018 1289.0807 1297.6701 1309.0483 1332.9499 1336.8026 1340.9185 1345.9984 1356.5620 1358.4511 1367.2245 1369.3781 1372.3696 1435.5457 1439.0964 1452.7800 1459.4516 1461.7392 1467.0561 1471.7684 1474.4927 1486.0993 1495.7723 1503.0189 1622.9015 2948.5383 2952.4696 2967.0675 2968.3470 2979.4951 2985.7848 2990.0495 2990.7738 2998.6178 3008.4562 3011.3801 3019.3590 3026.9660 3033.2184 3047.3648 3049.1861 3050.3527 3063.1173 3152.5600 3540.5517 3550.0161 5.4054 4.8926 3.9842 6.2729 4.9630 3.2583 3.8997 3.0098 2.2648 3.8723 2.8677 2.3817 2.5882 2.3043 1.6668 1.6905 2.4336 2.7133 1.9499 2.5187 1.6388 2.7110 1.4396 2.4362 3.8088 2.9591 2.6138 7.2903 1.6234 1.8345 2.5856 1.9300 1.8345 1.8228 2.0480 2.0219 2.1871 2.0234 2.4286 1.9900 2.0328 1.9866 2.3432 2.0548 1.6180 2.4023 1.7255 1.6450 1.7087 1.8197 1.3106 1.2809 1.4537 1.2641 1.3874 1.2303 1.1732 1.1823 1.1611 1.3193 1.3499 1.3571 1.4143 1.4320 1.3128 1.3837 1.3443 1.3544 1.4034 1.1712 1.1051 1.4331 1.0810 1.0906 1.0778 1.0886 1.1357 1.0917 1.0855 2.1888 5.1605 1.0618 1.0603 1.0653 1.0613 1.0648 1.0687 1.0691 1.0595 1.0889 1.0901 1.0898 1.0980 1.0999 1.0995 1.0978 1.0965 1.0985 1.0625 1.1118 1.0770 1.0767 0.0018 0.0025 0.0042 0.0145 0.0148 0.0180 0.0498 0.0508 0.0521 0.1069 0.1028 0.0901 0.1098 0.1373 0.1046 0.1271 0.1950 0.2630 0.2179 0.3033 0.2203 0.4446 0.2450 0.4807 0.7914 0.8255 0.7652 2.1699 0.5553 0.6443 0.9626 0.8060 0.7929 0.8121 0.9634 1.0844 1.1871 1.1406 1.3819 1.1800 1.2399 1.2725 1.5740 1.4691 1.1786 1.7755 1.2965 1.2713 1.3403 1.4970 1.1184 1.1047 1.2809 1.1266 1.2584 1.1473 1.1009 1.1576 1.1520 1.3320 1.4132 1.4289 1.4983 1.5286 1.4234 1.5044 1.4806 1.4963 1.5573 1.4221 1.3484 1.7820 1.3566 1.3730 1.3667 1.3893 1.4547 1.4205 1.4310 2.9134 8.0080 5.4388 5.4458 5.5256 5.5097 5.5691 5.6132 5.6317 5.5834 5.7689 5.8133 5.8229 5.8979 5.9375 5.9602 6.0066 6.0064 6.0219 5.8737 6.5106 7.9543 7.9949 0.6859 0.3649 0.2092 14.4655 4.6399 5.7244 7.7139 0.3089 0.2803 5.4091 1.6032 0.5949 0.1692 20.1326 2.3811 8.8455 12.1554 6.7041 2.4826 3.2724 0.8965 21.7452 165.0094 17.4311 41.8552 3.9514 6.8722 16.5948 4.6025 7.5522 4.1024 19.6324 0.3356 2.6678 5.3932 11.0466 5.8320 3.2053 3.9457 3.5336 3.8616 4.5575 12.6370 3.7121 1.1202 15.5548 1.2436 2.9657 3.6638 7.7782 12.2348 17.6094 63.4638 12.8853 121.1359 6.6288 0.8100 7.8125 20.9219 83.5746 1.5983 5.8206 0.7395 3.6634 0.7341 2.4850 1.7379 1.8357 2.9655 38.9568 16.9819 64.2804 0.4524 12.6855 7.1050 4.8943 18.8094 45.0268 24.4657 643.2334 169.1714 43.1920 27.2448 34.5534 17.7675 36.6291 17.0986 26.7646 63.6940 15.4678 48.1646 25.5279 19.5570 105.5232 116.7584 25.8256 6.8413 63.3372 24.2129 17.3262 18.0992 17.4188 17 8 7 7 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 -0.07 0.00 0.21 0.05 0.04 -0.07 0.02 0.00 -0.14 0.00 -0.02 -0.20 0.05 0.04 -0.04 -0.01 -0.03 0.06 0.08 0.08 -0.08 0.01 0.01 0.17 0.04 0.02 -0.13 -0.02 -0.03 0.17 -0.02 -0.04 -0.05 0.01 0.00 0.07 0.02 0.01 -0.13 0.01 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