Gaussian 09 GINC-KIMIK2032 CBGUSER 000221300 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.14679999999987 0 1 AuxInfo=1/0/N:18,19,15,10,16,17,12,9,6,11,7,8,13,14,3,4,5,1,2/CRV:7.3,8.3,10.3,13.3,14.3,15.1,16.1,17.1/rA:39OOO1O1O1CCCC3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s3s8;s9s11;s1s4s7;s2s5s8;s9;s1;s2;s16;s17;s6;s7;s8;s10;s10;s10;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11279.inp" -scrdir="/scratch/" chk=000221300.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 000221300 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 16 14 17 11 13 14 7 8 10 20 9 13 21 11 14 22 12 15 23 24 25 12 26 27 28 29 18 30 31 19 32 33 34 35 36 37 38 39 1.3732 1.4705 1.3766 1.4733 1.2064 1.2077 1.2057 1.5578 1.5447 1.5297 1.1253 1.5163 1.5199 1.1291 1.5419 1.5096 1.1261 1.3419 1.4899 1.0967 1.0979 1.0977 1.4715 1.0925 1.0971 1.108 1.0997 1.5118 1.1046 1.113 1.5127 1.1057 1.1035 1.0969 1.0995 1.0985 1.0965 1.0989 1.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 7 7 7 8 8 10 6 6 6 9 9 13 6 6 6 11 11 14 7 7 12 6 6 6 23 23 24 3 3 8 9 9 11 1 1 4 2 2 5 9 9 9 27 27 28 1 1 1 18 18 30 2 2 2 19 19 32 16 16 16 34 34 35 17 17 17 37 37 38 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 8 10 20 10 20 20 9 13 21 13 21 21 11 14 22 14 22 22 12 15 15 23 24 25 24 25 25 8 12 12 11 26 26 4 7 7 5 8 8 27 28 29 28 29 29 18 30 31 30 31 31 19 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.3553 116.5033 112.0642 110.1601 108.028 110.0174 107.9565 108.5044 114.6362 110.0019 107.0255 110.6883 107.4565 106.6249 109.3082 113.5006 108.774 110.4874 107.9699 106.6162 122.3953 115.239 122.3639 111.5694 111.4843 112.4013 106.6961 107.5377 106.835 120.6927 124.791 114.4888 123.1473 122.3794 114.4709 121.9899 107.9469 130.0374 121.7153 109.2878 128.9665 113.1345 109.8432 112.8426 107.2626 107.083 106.2957 104.3856 109.0214 105.4592 113.7426 113.5684 110.082 103.7576 106.9776 107.8482 113.7192 113.8008 110.1474 111.2845 111.3678 111.6407 107.8758 107.8449 106.6047 111.1727 111.403 111.2472 107.9606 108.1018 106.7639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 17 17 14 14 14 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 8 8 8 20 20 20 6 6 13 13 21 21 6 6 9 9 21 21 6 6 14 14 22 22 6 6 11 11 22 22 7 7 15 15 7 7 7 12 12 12 3 3 8 8 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 1 1 1 1 1 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 16 16 16 14 14 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 7 18 30 31 5 8 19 32 33 9 13 21 9 13 21 9 13 21 11 14 22 11 14 22 11 14 22 23 24 25 23 24 25 23 24 25 12 15 12 15 12 15 1 4 1 4 1 4 3 12 3 12 3 12 2 5 2 5 2 5 11 26 11 26 27 28 29 27 28 29 9 26 9 26 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 5.5176 -176.1569 -157.8411 -35.9645 82.2109 -5.4846 176.3517 177.4655 -62.02 56.4465 -34.1877 91.3012 -153.2382 88.6508 -145.8602 -30.3997 -152.9876 -27.4986 87.9619 55.0273 -68.8038 172.6966 -67.892 168.2769 49.7773 173.8693 50.0382 -68.4614 61.5641 -179.2538 -59.3275 -174.4048 -55.2226 64.7036 -56.5044 62.6777 -177.3961 4.5209 -174.9958 -120.6087 59.8746 123.3293 -56.1874 68.1694 -113.6857 -164.1215 14.0234 -47.5442 130.6007 129.8769 -48.3029 -104.5348 77.2855 11.7037 -166.4761 -39.8765 142.1326 -163.063 18.9461 79.8591 -98.1318 3.0233 -177.5773 -177.4942 1.9051 46.8485 -72.97 168.6247 -132.6684 107.5132 -10.8922 -158.1238 22.4335 19.9702 -159.4725 -174.4063 -53.9979 65.0381 66.8822 -172.7094 -53.6734 -60.0687 60.3397 179.3756 -177.1311 -56.6672 62.3314 67.0241 -172.512 -53.5133 -60.2031 60.2608 179.2594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 11019 LenP2D= 35634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.05D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00223 0.00373 0.00538 0.00586 0.00612 0.00632 0.00748 0.00866 0.00984 0.01271 0.01353 0.01994 0.02105 0.02446 0.03008 0.03557 0.03867 0.04034 0.04515 0.04710 0.05118 0.05317 0.05385 0.05445 0.05491 0.05584 0.05601 0.05638 0.05667 0.05683 0.05821 0.05834 0.05896 0.06447 0.06567 0.07046 0.07224 0.07433 0.11190 0.11268 0.11641 0.13504 0.13596 0.15416 0.15669 0.15932 0.15977 0.15999 0.16000 0.16001 0.16007 0.16009 0.16016 0.16025 0.16036 0.16094 0.16344 0.17731 0.18287 0.19498 0.22016 0.22175 0.23151 0.24205 0.24412 0.24978 0.25006 0.25069 0.25414 0.26043 0.26719 0.27192 0.28000 0.29599 0.30065 0.30449 0.30645 0.30838 0.31043 0.31144 0.31414 0.31947 0.32251 0.32737 0.32922 0.33061 0.33180 0.33314 0.33607 0.33708 0.33747 0.33785 0.33846 0.33907 0.33991 0.34022 0.34040 0.34052 0.34259 0.34529 0.34701 0.35400 0.35498 0.37085 0.49366 0.51818 0.56093 0.97637 1.00537 1.02108 RFO step: Lambda=-1.23797093D-07. 1 2 3 0.00211041 0.00000175 0.00000000 0.00000121 0.00000021 0.00000021 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 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 2.63933 2.82797 2.64289 2.83156 2.38854 2.36495 2.35881 2.97083 2.94074 2.92376 2.08612 2.88631 2.90398 2.09627 2.91025 2.90366 2.09358 2.58671 2.85472 2.08828 2.08853 2.08834 2.78808 2.07180 2.09326 2.09259 2.08278 2.88134 2.08817 2.08855 2.88188 2.08804 2.08711 2.08862 2.08513 2.08493 2.08886 2.08504 2.08691 2.02732 2.01276 1.93889 1.92704 1.88648 1.93139 1.88742 1.89096 1.99246 1.94040 1.85746 1.95058 1.88345 1.82841 1.93381 1.99569 1.89710 1.90363 1.87440 1.85385 2.12667 2.02898 2.12711 1.92888 1.93027 1.95386 1.88178 1.88691 1.87972 2.12461 2.13940 2.01916 2.15432 2.10690 2.02195 2.14943 1.91000 2.22376 2.15024 1.93354 2.19863 1.94404 1.91818 1.95122 1.86808 1.89503 1.88442 1.86462 1.88857 1.88793 1.96704 1.96631 1.88646 1.86661 1.87288 1.89067 1.97296 1.96528 1.89154 1.91553 1.93723 1.93686 1.89117 1.88998 1.89180 1.91442 1.93744 1.94174 1.89051 1.88915 1.88914 0.04045 -3.10023 3.12482 -1.03601 1.00370 -0.05300 3.12889 3.01562 -1.14575 0.89304 -0.68916 1.53709 -2.76482 1.46043 -2.59651 -0.61522 -2.75722 -0.53097 1.45031 0.96479 -1.19493 3.02052 -1.18230 2.94116 0.87343 3.03229 0.87257 -1.19516 1.07904 -3.12164 -1.02539 -3.05019 -0.96769 1.12856 -0.98375 1.09875 -3.08818 0.17119 -2.93954 -2.04982 1.12264 2.23206 -0.87867 1.33625 -1.80438 -2.69814 0.44442 -0.66320 2.47936 2.40826 -0.74013 -1.66328 1.47151 0.33873 -2.80967 -0.75513 2.42813 -2.93095 0.25230 1.33697 -1.76296 0.07924 -3.05558 -3.09495 0.05341 0.93313 -1.13417 3.05674 -2.17758 2.03830 -0.05398 -2.93018 0.20495 0.21828 -2.92978 3.14068 -1.05250 1.05237 1.06871 -3.12447 -1.01959 -1.07175 1.01826 3.12314 3.13017 -1.06441 1.04054 1.07279 -3.12179 -1.01684 -1.07820 1.01041 3.11535 -0.00003 -0.00005 0.00001 -0.00001 -0.00006 -0.00001 -0.00010 0.00001 0.00003 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00007 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00005 -0.00005 0.00003 -0.00003 0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00006 -0.00007 -0.00002 -0.00004 -0.00004 -0.00001 -0.00003 0.00005 0.00022 -0.00001 0.00001 0.00005 0.00002 0.00001 -0.00001 0.00007 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00007 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00012 0.00004 -0.00006 -0.00006 -0.00004 -0.00001 -0.00009 0.00000 -0.00005 0.00024 0.00001 -0.00013 -0.00001 0.00009 -0.00012 -0.00014 0.00022 -0.00003 0.00008 -0.00003 -0.00005 0.00000 0.00002 0.00007 -0.00005 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-0.00007 -0.00009 -0.00005 -0.00010 -0.00009 -0.00006 -0.00011 -0.00012 -0.00009 -0.00014 0.00004 0.00007 -0.00007 0.00011 0.00014 0.00000 0.00006 0.00009 -0.00005 0.00003 -0.00009 0.00000 0.00004 -0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00014 -0.00002 -0.00006 0.00000 0.00001 0.00001 0.00001 -0.00006 0.00001 -0.00004 0.00003 0.00003 0.00003 0.00000 -0.00004 -0.00008 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00005 -0.00002 0.00032 0.00003 -0.00018 -0.00002 0.00010 -0.00013 0.00001 0.00022 -0.00008 0.00007 -0.00007 0.00013 -0.00015 0.00010 -0.00005 0.00007 -0.00003 -0.00001 0.00003 -0.00001 -0.00004 0.00006 -0.00002 -0.00001 0.00007 0.00006 -0.00007 -0.00003 -0.00003 0.00009 -0.00002 -0.00006 0.00005 0.00003 -0.00009 0.00005 -0.00013 0.00008 0.00005 0.00017 -0.00023 0.00016 -0.00018 0.00010 0.00001 0.00001 -0.00011 0.00006 -0.00009 -0.00012 -0.00003 0.00009 0.00009 0.00004 0.00013 -0.00002 0.00008 -0.00027 0.00005 0.00014 -0.00005 0.00003 0.00000 -0.00004 -0.00008 0.00005 -0.00001 0.00003 0.00002 0.00001 -0.00010 -0.00003 -0.00011 -0.00014 -0.00020 -0.00021 0.00008 0.00035 -0.00117 -0.00098 -0.00086 -0.00045 -0.00028 -0.00017 -0.00075 -0.00058 -0.00047 -0.00043 -0.00026 -0.00015 0.00042 0.00042 0.00041 0.00066 0.00065 0.00064 0.00046 0.00045 0.00044 0.00040 0.00036 0.00041 0.00008 0.00004 0.00009 0.00016 0.00011 0.00016 0.00011 -0.00012 -0.00003 -0.00026 -0.00013 -0.00036 -0.00109 -0.00117 -0.00103 -0.00112 -0.00109 -0.00117 -0.00043 -0.00001 -0.00038 0.00004 -0.00038 0.00003 0.00023 0.00051 0.00026 0.00053 0.00023 0.00050 0.00036 0.00007 0.00060 0.00031 -0.00117 -0.00117 -0.00098 -0.00140 -0.00140 -0.00121 0.00001 0.00029 -0.00041 -0.00014 0.00006 0.00013 0.00001 0.00016 0.00022 0.00010 0.00000 0.00006 -0.00005 0.00009 0.00013 0.00002 -0.00014 -0.00010 -0.00021 -0.00007 -0.00002 -0.00013 -0.00002 -0.00016 -0.00002 0.00001 -0.00006 -0.00001 -0.00004 0.00009 0.00022 -0.00002 0.00004 0.00005 0.00001 0.00003 0.00000 0.00021 -0.00005 -0.00008 -0.00002 0.00002 0.00002 -0.00002 -0.00014 0.00001 -0.00005 0.00005 0.00003 -0.00002 -0.00001 -0.00005 -0.00009 0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00007 0.00005 -0.00003 0.00028 0.00004 -0.00006 0.00003 0.00005 -0.00018 -0.00002 0.00020 -0.00017 0.00006 -0.00012 0.00037 -0.00015 -0.00003 -0.00006 0.00016 -0.00015 -0.00015 0.00025 -0.00004 0.00004 0.00003 -0.00007 0.00000 0.00009 0.00013 -0.00011 -0.00005 -0.00006 0.00009 -0.00001 -0.00007 0.00011 0.00005 -0.00016 -0.00002 -0.00023 0.00025 0.00006 0.00026 -0.00032 0.00030 -0.00030 0.00017 0.00004 -0.00001 -0.00021 -0.00006 -0.00002 -0.00008 -0.00004 0.00008 0.00012 0.00002 0.00005 0.00002 0.00014 -0.00029 0.00007 0.00020 -0.00004 0.00004 0.00000 -0.00007 -0.00013 0.00014 -0.00008 0.00008 0.00003 0.00003 -0.00020 -0.00003 -0.00004 -0.00144 -0.00154 -0.00145 0.00024 0.00019 -0.00123 -0.00102 -0.00091 -0.00011 0.00032 0.00025 -0.00037 0.00007 -0.00001 -0.00008 0.00036 0.00028 0.00029 0.00042 0.00047 0.00043 0.00056 0.00061 0.00030 0.00043 0.00048 0.00063 0.00054 0.00061 0.00045 0.00036 0.00043 0.00044 0.00035 0.00042 -0.00036 -0.00036 -0.00063 -0.00063 -0.00071 -0.00071 -0.00162 -0.00163 -0.00149 -0.00149 -0.00149 -0.00150 -0.00034 0.00008 -0.00028 0.00013 -0.00027 0.00014 0.00106 0.00099 0.00114 0.00107 0.00094 0.00087 0.00076 0.00037 0.00076 0.00038 -0.00142 -0.00146 -0.00109 -0.00142 -0.00146 -0.00110 -0.00016 0.00021 -0.00058 -0.00021 -0.00002 0.00007 -0.00009 0.00006 0.00016 0.00000 -0.00012 -0.00003 -0.00019 0.00012 0.00020 -0.00005 -0.00004 0.00004 -0.00021 -0.00001 0.00007 -0.00018 2.63930 2.82781 2.64287 2.83157 2.38848 2.36494 2.35877 2.97092 2.94096 2.92373 2.08615 2.88636 2.90399 2.09630 2.91025 2.90387 2.09353 2.58663 2.85470 2.08829 2.08855 2.08832 2.78795 2.07181 2.09321 2.09264 2.08281 2.88133 2.08816 2.08850 2.88179 2.08807 2.08709 2.08862 2.08513 2.08496 2.08879 2.08509 2.08688 2.02760 2.01281 1.93884 1.92707 1.88653 1.93121 1.88739 1.89116 1.99229 1.94047 1.85734 1.95096 1.88331 1.82838 1.93375 1.99585 1.89695 1.90348 1.87465 1.85381 2.12671 2.02901 2.12704 1.92887 1.93036 1.95399 1.88167 1.88686 1.87966 2.12469 2.13939 2.01909 2.15443 2.10695 2.02178 2.14941 1.90977 2.22401 2.15030 1.93380 2.19831 1.94433 1.91788 1.95139 1.86812 1.89502 1.88421 1.86455 1.88855 1.88785 1.96700 1.96638 1.88658 1.86664 1.87293 1.89068 1.97310 1.96499 1.89161 1.91573 1.93719 1.93690 1.89116 1.88991 1.89167 1.91457 1.93736 1.94182 1.89054 1.88917 1.88894 0.04042 -3.10027 3.12338 -1.03755 1.00225 -0.05276 3.12908 3.01439 -1.14677 0.89214 -0.68927 1.53741 -2.76457 1.46007 -2.59644 -0.61523 -2.75729 -0.53062 1.45059 0.96509 -1.19451 3.02099 -1.18187 2.94172 0.87404 3.03259 0.87300 -1.19468 1.07968 -3.12110 -1.02477 -3.04974 -0.96734 1.12899 -0.98331 1.09910 -3.08776 0.17083 -2.93990 -2.05046 1.12200 2.23135 -0.87938 1.33463 -1.80600 -2.69963 0.44292 -0.66469 2.47786 2.40793 -0.74005 -1.66356 1.47165 0.33846 -2.80952 -0.75407 2.42912 -2.92982 0.25338 1.33791 -1.76208 0.08000 -3.05521 -3.09419 0.05379 0.93172 -1.13562 3.05565 -2.17900 2.03685 -0.05507 -2.93034 0.20516 0.21770 -2.92999 3.14065 -1.05243 1.05228 1.06877 -3.12431 -1.01960 -1.07187 1.01824 3.12295 3.13030 -1.06420 1.04049 1.07276 -3.12175 -1.01705 -1.07821 1.01047 3.11517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000017 0.009430 0.002110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.374285e-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 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 16 14 17 11 13 14 7 8 10 20 9 13 21 11 14 22 12 15 23 24 25 12 26 27 28 29 18 30 31 19 32 33 34 35 36 37 38 39 1.3967 1.4965 1.3986 1.4984 1.264 1.2515 1.2482 1.5721 1.5562 1.5472 1.1039 1.5274 1.5367 1.1093 1.54 1.5366 1.1079 1.3688 1.5107 1.1051 1.1052 1.1051 1.4754 1.0963 1.1077 1.1074 1.1022 1.5247 1.105 1.1052 1.525 1.1049 1.1045 1.1053 1.1034 1.1033 1.1054 1.1034 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 14 7 7 7 8 8 10 6 6 6 9 9 13 6 6 6 11 11 14 7 7 12 6 6 6 23 23 24 3 3 8 9 9 11 1 1 4 2 2 5 9 9 9 27 27 28 1 1 1 18 18 30 2 2 2 19 19 32 16 16 16 34 34 35 17 17 17 37 37 38 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 8 10 20 10 20 20 9 13 21 13 21 21 11 14 22 14 22 22 12 15 15 23 24 25 24 25 25 8 12 12 11 26 26 4 7 7 5 8 8 27 28 29 28 29 29 18 30 31 30 31 31 19 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 116.1571 115.3229 111.0904 110.4112 108.0876 110.6607 108.1409 108.344 114.1595 111.1769 106.4246 111.7601 107.9138 104.7604 110.799 114.3447 108.6956 109.0699 107.395 106.2177 121.849 116.2521 121.8744 110.5165 110.5966 111.9481 107.8181 108.1121 107.6999 121.731 122.5784 115.6894 123.4335 120.7165 115.849 123.1534 109.4347 127.4119 123.1995 110.7835 125.972 111.3851 109.9038 111.7968 107.0331 108.5771 107.9694 106.8347 108.2073 108.1705 112.703 112.6611 108.0859 106.9491 107.308 108.3274 113.0422 112.6022 108.3775 109.7517 110.9949 110.9738 108.3559 108.288 108.3923 109.6885 111.007 111.2536 108.3182 108.2401 108.2399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 13 17 17 14 14 14 8 8 8 10 10 10 20 20 20 7 7 7 10 10 10 20 20 20 7 7 7 8 8 8 20 20 20 6 6 13 13 21 21 6 6 9 9 21 21 6 6 14 14 22 22 6 6 11 11 22 22 7 7 15 15 7 7 7 12 12 12 3 3 8 8 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 1 1 1 1 1 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 13 13 16 16 16 14 14 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 7 18 30 31 5 8 19 32 33 9 13 21 9 13 21 9 13 21 11 14 22 11 14 22 11 14 22 23 24 25 23 24 25 23 24 25 12 15 12 15 12 15 1 4 1 4 1 4 3 12 3 12 3 12 2 5 2 5 2 5 11 26 11 26 27 28 29 27 28 29 9 26 9 26 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 2.3177 -177.6299 179.0392 -59.359 57.5076 -3.0364 179.2724 172.7821 -65.6467 51.1675 -39.4858 88.0687 -158.4122 83.6767 -148.7688 -35.2497 -157.977 -30.4225 83.0966 55.2785 -68.4646 173.0632 -67.7406 168.5163 50.0441 173.7375 49.9944 -68.4778 61.8247 -178.857 -58.7504 -174.7631 -55.4448 64.6618 -56.3647 62.9536 -176.9397 9.8084 -168.423 -117.4462 64.3225 127.8875 -50.3439 76.5617 -103.3831 -154.592 25.4632 -37.9986 142.0566 137.9832 -42.4064 -95.2988 84.3115 19.4076 -160.9821 -43.2655 139.1217 -167.9313 14.4559 76.6027 -101.01 4.5403 -175.072 -177.3275 3.0601 53.4646 -64.9829 175.1384 -124.7663 116.7862 -3.0925 -167.887 11.7426 12.5063 -167.8641 179.9474 -60.3039 60.2966 61.2324 -179.0189 -58.4184 -61.4066 58.3421 178.9426 179.3456 -60.9859 59.6185 61.4664 -178.8652 -58.2608 -61.7764 57.892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.14679999999987 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-40.5886 -41.6266 -5.5959 -2.3426 -15.7562 -10.3829 -3421.3740 -1917.6434 -983.1736 176.4246 167.0482 133.1797 70.0696 73.0658 71.8857 -886.1251 -724.3741 -496.1728 1.8052 12.8515 50.7272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.14679999999987 AuxInfo=1/0/N:18,19,15,10,16,17,12,9,6,11,7,8,13,14,3,4,5,1,2/CRV:7.3,8.3,10.3,13.3,14.3,15.1,16.1,17.1/rA:39OOO1O1O1CCCC3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s3s8;s9s11;s1s4s7;s2s5s8;s9;s1;s2;s16;s17;s6;s7;s8;s10;s10;s10;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.700621 0.000000 6.370346 4.582603 0.000000 2.329954 3.222017 5.502017 0.000000 5.085761 2.329335 3.366282 3.581641 0.000000 3.096430 2.858652 3.633041 3.466936 3.697551 0.000000 2.395933 3.521236 4.233986 2.502902 4.007260 1.572098 0.000000 4.217189 2.417027 2.452921 3.789931 2.484405 1.556175 2.579505 0.000000 3.703397 4.315376 3.645197 2.941510 3.925650 2.601894 1.527370 2.920457 0.000000 4.138413 4.252601 3.883823 4.878177 4.990115 1.547186 2.561610 2.552350 3.330119 0.000000 5.129023 3.739200 1.263962 4.311326 2.824973 2.548606 2.990096 1.540038 2.505171 3.099398 0.000000 4.811365 4.405001 2.404710 3.810508 3.451200 2.914206 2.532390 2.553121 1.368826 3.494851 1.475391 0.000000 1.396673 3.172757 5.281686 1.251477 3.978494 2.564853 1.536722 3.352957 2.536660 3.849852 4.026128 3.587135 0.000000 4.210867 1.398557 3.298469 3.240099 1.248230 2.598857 3.193018 1.536553 3.520657 3.938346 2.505791 3.268806 3.271053 0.000000 4.178737 5.552951 4.919608 3.338863 5.084722 3.969965 2.579939 4.419905 1.510652 4.569196 3.897990 2.517859 3.137431 4.847680 0.000000 1.496498 4.204971 7.567887 2.757090 5.718198 4.432094 3.793052 5.353626 4.955931 5.563033 6.341956 6.040964 2.456214 4.984533 5.260099 0.000000 4.387790 1.498397 5.710559 3.564379 2.741233 4.293902 4.683906 3.803923 5.368777 5.732465 4.943653 5.490876 3.934612 2.448224 6.417160 4.403811 0.000000 2.426107 5.229633 8.671006 4.246023 7.022861 5.249066 4.801734 6.363197 6.115324 6.111262 7.460786 7.233725 3.725834 6.157807 6.409960 1.524741 5.469707 0.000000 4.603726 2.429652 6.955006 4.428013 4.224234 5.003941 5.486757 4.830685 6.448924 6.322290 6.160863 6.731065 4.608858 3.720589 7.464727 4.305149 1.525025 5.010057 0.000000 2.691659 2.443836 4.517817 3.511912 3.972384 1.103926 2.183523 2.170274 3.493710 2.165066 3.487448 3.931096 2.581078 2.754936 4.749484 3.856393 3.820897 4.514364 4.233526 0.000000 2.423974 4.435105 5.012531 3.236551 5.111363 2.165234 1.109300 3.477778 2.146089 2.568481 3.833051 3.268966 2.112035 4.246597 2.749480 3.890813 5.603376 4.630306 6.227935 2.632700 0.000000 4.994369 2.771787 2.561404 4.801515 3.035576 2.180441 3.527646 1.107876 3.945055 2.698809 2.149245 3.442008 4.315207 2.130553 5.455326 6.095668 4.148737 6.959702 5.016900 2.545407 4.288345 0.000000 3.933684 4.859077 4.955934 5.147857 5.864487 2.193950 2.822433 3.515805 3.801824 1.105068 4.112172 4.269115 3.977259 4.763995 4.801322 5.350114 6.283085 5.664680 6.689241 2.484928 2.398178 3.709672 0.000000 4.907898 4.393290 3.971968 5.659502 5.226930 2.195071 3.529979 2.767150 4.279233 1.105204 3.456345 4.210997 4.689001 4.150027 5.601511 6.240415 5.882676 6.698139 6.377869 2.529104 3.634307 2.448153 1.786083 0.000000 4.805518 4.941545 3.457905 5.239630 5.211664 2.212051 2.819084 2.861817 3.070640 1.105103 2.816603 3.027295 4.303326 4.341916 4.217070 6.278398 6.405488 6.930027 7.166028 3.101437 2.800257 3.087385 1.789336 1.784767 0.000000 5.777316 5.361324 2.643484 4.581495 4.051827 3.998785 3.533756 3.527963 2.146801 4.431999 2.188437 1.096348 4.512930 4.134114 2.748327 6.961127 6.340227 8.195812 7.660309 5.026225 4.164848 4.319342 5.190803 5.110740 3.786152 0.000000 4.205474 6.164615 5.597488 3.945869 5.994475 4.230477 2.822572 4.987762 2.174719 4.556113 4.574796 3.276923 3.475404 5.593163 1.107705 5.343143 7.111514 6.287767 8.016294 4.958877 2.532924 5.957680 4.548397 5.644218 4.191945 3.550199 0.000000 3.891115 5.468582 5.581159 2.745227 5.068127 4.379053 2.885199 4.814884 2.155758 5.235291 4.498687 3.215698 2.857531 4.918288 1.107350 4.709457 6.107195 5.953245 7.115718 4.973857 3.144491 5.906136 5.422971 6.257701 5.062206 3.490127 1.780967 0.000000 5.260625 6.280851 4.935679 4.185420 5.434378 4.762583 3.529002 4.965036 2.175613 5.258919 4.121963 2.647033 4.149274 5.396045 1.102159 6.305627 7.108744 7.493839 8.272195 5.639320 3.751959 5.962203 5.592777 6.237131 4.722420 2.411449 1.794339 1.787186 0.000000 2.119891 4.884771 7.955714 2.696596 6.048153 5.068201 4.132640 5.921628 5.038947 6.222232 6.713314 6.197251 2.715002 5.489956 5.042633 1.105011 4.957251 2.201463 5.022640 4.673472 4.215141 6.778181 6.025299 7.004296 6.803359 7.004561 5.134467 4.310762 6.032707 0.000000 2.119565 3.558498 7.408373 2.699297 5.165460 4.498273 4.098506 5.147622 5.215290 5.789835 6.242413 6.123375 2.701128 4.503781 5.701220 1.105213 3.478344 2.201102 3.285412 3.832058 4.451666 5.825496 5.748079 6.343012 6.553217 7.055727 5.967579 5.130648 6.690706 1.789082 0.000000 4.132913 2.109793 5.929188 2.875331 2.786916 4.518610 4.529721 4.128799 5.073000 6.044471 5.062915 5.324510 3.551558 2.737384 5.913658 4.009329 1.104943 5.259753 2.205834 4.169825 5.457024 4.712386 6.549158 6.377033 6.626572 6.101405 6.654549 5.448012 6.583579 4.338237 3.103276 0.000000 5.420717 2.122678 5.632566 4.378905 2.566557 4.909654 5.414672 4.091111 5.902785 6.284798 5.080572 5.783882 4.830371 2.647205 7.004069 5.494020 1.104451 6.573101 2.200042 4.563860 6.405564 4.285856 6.963696 6.325401 6.875543 6.529994 7.789375 6.745018 7.573720 5.997829 4.566034 1.791706 0.000000 3.398578 5.875426 9.586478 4.889373 7.669817 6.249839 5.793776 7.262717 7.047346 7.178543 8.382337 8.156330 4.587643 6.891415 7.273986 2.164589 5.859151 1.105252 5.227531 5.480122 5.683819 7.851482 6.758039 7.731998 8.007001 9.096212 7.193126 6.704989 8.334282 2.550489 2.551092 5.593142 6.942192 0.000000 2.681373 4.959771 8.501730 4.669789 6.979521 4.988312 4.873307 6.114109 6.312898 5.737871 7.349152 7.322103 4.000824 5.996171 6.827547 2.178968 5.311027 1.103405 4.688515 4.105729 4.714408 6.552519 5.273623 6.171178 6.665670 8.348209 6.711266 6.509464 7.920684 3.115551 2.549852 5.328235 6.390191 1.790865 0.000000 2.680952 5.983189 8.982387 4.668102 7.655921 5.507256 4.901426 6.778372 6.167462 6.173197 7.752780 7.383553 4.009784 6.768264 6.287420 2.178622 6.378633 1.103299 6.034966 4.899947 4.490831 7.412099 5.573588 6.848459 6.910996 8.304573 5.981790 5.884398 7.372694 2.550464 3.115085 6.130629 7.481021 1.790012 1.789691 0.000000 5.396556 3.401400 7.829469 5.037459 4.862788 6.050819 6.416633 5.816159 7.300837 7.405613 7.067021 7.584815 5.405084 4.578896 8.220173 4.853487 2.164121 5.531001 1.105375 5.309290 7.169387 6.025489 7.766914 7.477899 8.226167 8.457882 8.813657 7.764251 8.996552 5.436775 3.763830 2.556279 2.551542 5.543122 5.310133 6.602859 0.000000 5.186552 2.690802 6.998143 5.247430 4.583298 5.139473 5.904883 4.908421 6.922392 6.290090 6.322697 7.091470 5.250716 3.971701 8.071045 5.050603 2.179332 5.574297 1.103355 4.310515 6.612817 4.848455 6.679841 6.155660 7.186537 8.047232 8.587448 7.844523 8.874308 5.884492 4.118463 3.118626 2.546238 5.846652 5.052220 6.572364 1.790498 0.000000 3.822006 2.683528 7.245557 4.085485 4.718203 4.770044 5.110595 4.944408 6.237284 6.051363 6.315107 6.729907 4.110301 4.038318 7.153463 3.376049 2.183180 3.936292 1.104344 3.890917 5.702528 5.231980 6.246590 6.208689 6.951727 7.712258 7.580141 6.770381 8.054821 4.182578 2.395738 2.559590 3.117491 4.150270 3.608569 4.977992 1.790417 1.788778 0.000000 0.4627789 0.3182048 0.2421301 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 225 225 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10947 LenP2D= 35140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.13D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -919.957324760346 -920.105292284306 -0.147967523960 -920.205476084334 -0.100183800029 -919.539183384649 0.666292699686 -920.380707227600 -0.841523842952 -920.430155660634 -0.049448433034 -920.431528105470 -0.001372444835 -920.431601293087 -0.000073187617 -920.431616949716 -0.000015656629 -920.431621094328 -0.000004144612 -920.431513448281 0.000107646047 -920.431514023563 -0.000000575281 -920.431513844972 0.000000178591 -920.431514284875 -0.000000439903 -920.431514299234 -0.000000014359 -920.431514299834 -0.000000000600 -920.431514299968 -0.000000000134 -920.431514300013 -0.000000000045 -920.431514300023 -0.000000000010 -920.431514300 19 9.171667393520e+02 -5.348242428704e+03 1.912164077425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.17573008e+00 -1.22804392e+00 6.30527614e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002796999 -0.003348050 0.016148477 0.011466085 -0.005208013 0.011925000 -0.072856694 0.040924221 0.017171114 -0.000811351 0.012819696 -0.068501305 -0.033465249 0.022852420 -0.056797908 0.015273587 0.004758115 0.009698942 -0.006188095 -0.005486175 0.004315153 -0.006345373 0.002744769 0.010177706 0.013869121 -0.012296667 0.001671064 -0.002524133 -0.000750028 0.006524041 0.067680282 -0.029633883 -0.010846011 -0.019566788 0.015286575 -0.003493661 -0.004720740 -0.012897642 0.051795940 0.019203233 -0.017304374 0.042124275 -0.003572899 -0.007806798 -0.013865439 0.002122276 0.001851154 0.000800641 0.000206294 -0.000000218 0.000137681 0.008018029 -0.002757852 0.004133191 0.008774418 0.001203776 0.000712686 -0.012848648 -0.004576890 -0.001673390 0.001666294 0.009597149 -0.007165122 0.000137713 -0.008045577 -0.007378686 0.003833299 -0.004449072 0.001070754 -0.000046245 0.004967136 0.002091263 -0.004892658 -0.002086840 -0.001498838 -0.002230538 -0.004056551 -0.000771066 0.003269140 -0.003877385 0.004461880 0.001281383 -0.000147183 0.001614090 -0.003301792 0.001445652 -0.000032489 0.002053475 0.001642795 -0.000132113 0.004034693 -0.011534106 -0.002431927 0.001570274 0.003060792 -0.001980157 0.002285514 0.000494672 -0.003179383 0.005173229 0.000748473 -0.002141637 -0.000451542 0.003261386 0.001939311 -0.001785902 -0.003235984 -0.002286424 0.003802320 0.001763249 -0.004055516 -0.001572395 0.003167883 0.001871274 -0.001336616 0.006909374 -0.002153412 0.072856694 0.016415399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.455802759936 -920.455828116706 -0.000025356770 -920.455828021919 0.000000094786 -920.455828221860 -0.000000199941 -920.455828277660 -0.000000055799 -920.455828287505 -0.000000009845 -920.455828287830 -0.000000000325 -920.455828287843 -0.000000000013 -920.455828287872 -0.000000000030 -920.455828288 9 9.160727976058e+02 -5.284403467667e+03 1.881044332906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816315 -18.806004 -18.772462 -18.759176 -18.749406 -10.040420 -10.029587 -9.985215 -9.968216 -9.955681 -9.944960 -9.940906 -9.931915 -9.928070 -9.910070 -9.906603 -9.904084 -9.901152 -9.896899 -1.018511 -1.006772 -0.943108 -0.941453 -0.929377 -0.793297 -0.734876 -0.721777 -0.705581 -0.687881 -0.651460 -0.647184 -0.591052 -0.583879 -0.551102 -0.537693 -0.522977 -0.508411 -0.475708 -0.461943 -0.459309 -0.443265 -0.432848 -0.429431 -0.414917 -0.409256 -0.400796 -0.388578 -0.386937 -0.382117 -0.374111 -0.366559 -0.362715 -0.360058 -0.357094 -0.353047 -0.349863 -0.346017 -0.338595 -0.335672 -0.331394 -0.320364 -0.319861 -0.310784 -0.308686 -0.299008 -0.291755 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2.589702 2.656459 2.559448 2.883590 2.890547 2.737303 2.799266 2.999338 2.892292 3.013687 2.815904 2.892154 2.889666 2.746075 2.896453 2.886896 2.891492 2.939851 2.746834 2.767048 2.788627 2.722246 2.799812 2.652706 2.606179 2.739200 2.666758 2.765098 2.676552 2.634236 2.685893 2.831655 2.840071 2.905724 2.942418 2.735201 2.764466 2.728357 2.942819 2.940963 3.095121 3.241425 5.190762 5.157653 5.148769 5.345158 5.452408 57.412733 57.402728 57.402955 57.405249 57.405050 57.400749 57.406734 57.382184 57.381663 57.388113 57.397020 57.389739 57.398609 57.393650 105.847838 105.847823 105.841977 105.841018 105.837238 9.160727976058D+02 PT5610.400S 2017-11-30T12:03:35.000+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 37 38 39 O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.251078 -0.274369 -0.157851 -0.214893 -0.173135 -0.117523 -0.338506 -0.352486 0.543052 -0.769769 0.144405 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81632 -18.80600 -18.77246 -18.75918 -18.74941 -10.04042 -10.02959 -9.98521 -9.96822 -9.95568 -9.94496 -9.94091 -9.93191 -9.92807 -9.91007 -9.90660 -9.90408 -9.90115 -9.89690 -1.01851 -1.00677 -0.94311 -0.94145 -0.92938 -0.79330 -0.73488 -0.72178 -0.70558 -0.68788 -0.65146 -0.64718 -0.59105 -0.58388 -0.55110 -0.53769 -0.52298 -0.50841 -0.47571 -0.46194 -0.45931 -0.44327 -0.43285 -0.42943 -0.41492 -0.40926 -0.40080 -0.38858 -0.38694 -0.38212 -0.37411 -0.36656 -0.36271 -0.36006 -0.35709 -0.35305 -0.34986 -0.34602 -0.33859 -0.33567 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0.01262 -0.15054 -0.04135 -0.01099 -0.00179 -0.02630 0.00598 -0.00251 -0.00663 0.00158 0.00017 -0.00154 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13242 0.85923 0.95206 0.90237 0.97995 1.23912 1.19230 0.15556 0.45341 0.39647 1.13241 0.85926 0.94920 0.91069 1.01382 1.22472 1.17328 0.19053 0.44056 0.38960 1.13256 0.85911 0.97940 0.86521 1.14985 1.16399 1.04396 0.29142 0.34563 0.37167 1.13252 0.85912 0.97440 0.86664 1.30660 1.02221 1.04870 0.43967 0.36313 0.21997 1.13254 0.85912 0.97907 0.85405 1.26479 1.04376 1.06559 0.40764 0.35234 0.24243 1.17434 0.81407 0.72138 0.61194 0.92908 0.82729 0.84905 0.17231 0.01963 0.01828 1.17427 0.81389 0.71789 0.70851 0.85043 0.91134 0.88830 0.03721 0.15562 0.04261 1.17426 0.81391 0.72056 0.68871 0.87359 0.89132 0.89045 0.03755 0.10430 0.13512 1.17451 0.81388 0.76283 0.38800 0.86246 0.88690 0.77704 -0.13137 -0.06614 0.03177 1.17423 0.81428 0.72265 0.72139 0.91571 0.92075 0.87474 0.20299 0.23476 0.15935 1.17462 0.81384 0.79152 0.35371 0.86990 0.85889 0.73309 0.02428 0.08310 0.11966 1.17438 0.81394 0.74926 0.59271 0.91741 0.87963 0.82431 0.16394 0.18667 0.22741 1.17467 0.81380 0.80391 0.27950 0.85483 0.72387 0.84548 0.04318 0.16826 0.06690 1.17464 0.81383 0.80294 0.26804 0.80162 0.76495 0.86325 0.05837 0.16786 0.06666 1.17418 0.81429 0.72260 0.75357 0.94351 0.88296 0.91374 0.26061 0.16952 0.19776 1.17444 0.81418 0.74950 0.60898 0.70281 0.97334 0.89858 0.02513 0.17571 0.10539 1.17444 0.81421 0.74957 0.61040 0.82113 0.93265 0.82214 0.03853 0.16638 0.09561 1.17421 0.81436 0.72597 0.68330 0.89423 0.92942 0.89810 0.16458 0.22064 0.16897 1.17422 0.81434 0.72552 0.68850 0.87363 0.92823 0.91763 0.13575 0.22342 0.20126 0.51297 0.21155 0.50596 0.25869 0.50459 0.21231 0.51085 0.26896 0.51001 0.26386 0.51017 0.25549 0.51028 0.23139 0.50672 0.26923 0.50309 0.23461 0.50977 0.24960 0.51280 0.25536 0.51421 0.26057 0.51112 0.24493 0.51207 0.25107 0.50695 0.27852 0.50849 0.26041 0.50857 0.26026 0.50702 0.27659 0.50868 0.25832 0.51075 0.27019 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.262891 -0.284079 -0.202802 -0.232965 -0.201332 -0.137377 -0.300070 -0.329780 0.500095 -0.740847 0.177384 -0.529659 0.225603 0.217840 -0.832730 -0.228059 -0.225073 -0.673789 -0.682499 0.275476 0.235350 0.283095 0.220197 0.226132 0.234339 0.258338 0.224049 0.262305 0.240630 0.231833 0.225218 0.243954 0.236867 0.214530 0.231100 0.231168 0.216393 0.232995 0.219061 0.00000 2.29411267e+00 -1.49930718e+00 8.13744638e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8311 -3.8109 2.0683 7.2665 -113.3259 -107.8111 -115.4636 14.0988 -1.5624 2.4711 -1.1257 4.3891 -3.2634 14.0988 -1.5624 2.4711 98.6074 -12.8473 -29.6144 28.0681 -49.7625 -38.0229 -7.9512 -2.4482 -17.7347 -10.8890 -3517.4907 -2116.3162 -957.0563 159.3156 129.1904 126.2480 67.2994 66.9778 73.0486 -935.1226 -730.9647 -521.0299 12.1674 5.2010 36.4785 0 -920.4558283 6.239E-9 2.936E-5 -0.8369153,3.2631607,-2.4262454,10.4820969,-1.1616331,1.8372102 C01 [X(C14H20O5)] 2.2941127 -1.4993072 0.8137446 @ 0.000022966 0.000025492 -0.000052644 0.000019277 -0.000001602 -0.000016978 0.000036908 -0.000054465 0.000003030 0.000022604 -0.000003435 0.000011665 0.000010967 -0.000035948 0.000094260 0.000013580 -0.000031987 0.000052822 0.000050795 -0.000032379 -0.000010861 -0.000091972 -0.000037671 0.000052642 -0.000036390 0.000038272 -0.000012804 -0.000021751 0.000003806 -0.000047765 -0.000032226 0.000024211 -0.000084450 0.000050343 -0.000028011 0.000039001 -0.000007439 0.000007544 -0.000000204 0.000005909 0.000084241 -0.000115815 -0.000009793 0.000003282 0.000067328 -0.000006162 0.000006982 0.000016203 -0.000005295 -0.000025305 0.000018784 -0.000008989 0.000025426 -0.000033454 -0.000021158 0.000022463 -0.000059742 0.000013987 0.000004589 -0.000004950 -0.000003977 -0.000005483 0.000005095 0.000010076 -0.000005097 -0.000005409 -0.000002383 -0.000005096 0.000007294 -0.000005817 -0.000012351 0.000010698 0.000003175 -0.000010996 0.000009772 -0.000010725 0.000007305 0.000005926 0.000008751 -0.000002308 -0.000029257 0.000003156 0.000018410 -0.000026132 0.000006954 -0.000019851 -0.000022241 0.000005233 -0.000003060 0.000007138 -0.000017085 0.000003352 0.000015442 -0.000002642 0.000005342 -0.000007623 0.000012959 0.000011248 0.000023626 0.000005449 0.000001110 0.000011132 -0.000001531 -0.000001061 0.000004324 0.000007374 0.000002735 0.000008046 -0.000012363 -0.000002699 0.000023268 -0.000005083 0.000002250 0.000023091 -0.000007682 0.000020750 0.000019739 248.14679999999987 AuxInfo=1/0/N:18,19,15,10,16,17,12,9,6,11,7,8,13,14,3,4,5,1,2/CRV:7.3,8.3,10.3,13.3,14.3,15.1,16.1,17.1/rA:39OOO1O1O1CCCC3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s3s8;s9s11;s1s4s7;s2s5s8;s9;s1;s2;s16;s17;s6;s7;s8;s10;s10;s10;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000221300 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.14679999999987 0 1 AuxInfo=1/0/N:18,19,15,10,16,17,12,9,6,11,7,8,13,14,3,4,5,1,2/CRV:7.3,8.3,10.3,13.3,14.3,15.1,16.1,17.1/rA:39OOO1O1O1CCCC3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s3s8;s9s11;s1s4s7;s2s5s8;s9;s1;s2;s16;s17;s6;s7;s8;s10;s10;s10;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27480.inp" -scrdir="/scratch/" chk=000221300-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 000221300 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000569 0.000092 0.109331 0.027648 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.768075e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1566.8305256914 230 536 230 72 72 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.14679999999987 AuxInfo=1/0/N:18,19,15,10,16,17,12,9,6,11,7,8,13,14,3,4,5,1,2/CRV:7.3,8.3,10.3,13.3,14.3,15.1,16.1,17.1/rA:39OOO1O1O1CCCC3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s3s8;s9s11;s1s4s7;s2s5s8;s9;s1;s2;s16;s17;s6;s7;s8;s10;s10;s10;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.700621 0.000000 6.370346 4.582604 0.000000 2.329954 3.222018 5.502017 0.000000 5.085761 2.329335 3.366281 3.581641 0.000000 3.096430 2.858652 3.633041 3.466936 3.697550 0.000000 2.395933 3.521236 4.233986 2.502903 4.007260 1.572097 0.000000 4.217189 2.417027 2.452921 3.789931 2.484404 1.556175 2.579505 0.000000 3.703397 4.315376 3.645197 2.941510 3.925649 2.601893 1.527370 2.920458 0.000000 4.138412 4.252600 3.883823 4.878177 4.990115 1.547186 2.561610 2.552350 3.330119 0.000000 5.129024 3.739201 1.263961 4.311326 2.824972 2.548607 2.990096 1.540039 2.505172 3.099398 0.000000 4.811364 4.405001 2.404711 3.810507 3.451200 2.914205 2.532390 2.553121 1.368825 3.494850 1.475391 0.000000 1.396673 3.172756 5.281686 1.251477 3.978493 2.564852 1.536722 3.352956 2.536659 3.849851 4.026128 3.587134 0.000000 4.210868 1.398558 3.298469 3.240099 1.248229 2.598857 3.193018 1.536553 3.520657 3.938346 2.505791 3.268806 3.271053 0.000000 4.178737 5.552951 4.919608 3.338863 5.084721 3.969964 2.579939 4.419905 1.510651 4.569196 3.897991 2.517858 3.137430 4.847680 0.000000 1.496498 4.204970 7.567887 2.757090 5.718197 4.432094 3.793051 5.353625 4.955931 5.563032 6.341956 6.040963 2.456214 4.984533 5.260098 0.000000 4.387790 1.498396 5.710560 3.564379 2.741233 4.293902 4.683906 3.803923 5.368777 5.732464 4.943653 5.490875 3.934612 2.448224 6.417159 4.403811 0.000000 2.426108 5.229633 8.671007 4.246023 7.022861 5.249067 4.801734 6.363197 6.115324 6.111262 7.460787 7.233724 3.725835 6.157807 6.409960 1.524742 5.469706 0.000000 4.603727 2.429651 6.955006 4.428013 4.224234 5.003941 5.486757 4.830684 6.448923 6.322289 6.160863 6.731064 4.608858 3.720589 7.464726 4.305149 1.525025 5.010057 0.000000 2.691659 2.443836 4.517818 3.511912 3.972384 1.103926 2.183522 2.170274 3.493709 2.165065 3.487449 3.931095 2.581078 2.754937 4.749484 3.856392 3.820897 4.514364 4.233527 0.000000 2.423974 4.435105 5.012531 3.236551 5.111363 2.165234 1.109299 3.477779 2.146088 2.568481 3.833051 3.268965 2.112035 4.246597 2.749479 3.890813 5.603376 4.630307 6.227935 2.632700 0.000000 4.994369 2.771787 2.561405 4.801515 3.035576 2.180441 3.527646 1.107876 3.945055 2.698808 2.149245 3.442007 4.315206 2.130553 5.455326 6.095668 4.148737 6.959702 5.016900 2.545408 4.288345 0.000000 3.933684 4.859077 4.955934 5.147857 5.864487 2.193950 2.822432 3.515806 3.801824 1.105069 4.112173 4.269114 3.977259 4.763996 4.801321 5.350114 6.283085 5.664681 6.689241 2.484928 2.398178 3.709672 0.000000 4.907898 4.393290 3.971968 5.659502 5.226930 2.195071 3.529979 2.767150 4.279233 1.105204 3.456345 4.210996 4.689001 4.150027 5.601511 6.240415 5.882676 6.698139 6.377868 2.529104 3.634307 2.448153 1.786083 0.000000 4.805518 4.941545 3.457906 5.239630 5.211664 2.212051 2.819084 2.861817 3.070640 1.105103 2.816603 3.027294 4.303325 4.341916 4.217070 6.278397 6.405487 6.930027 7.166027 3.101436 2.800257 3.087385 1.789336 1.784767 0.000000 5.777317 5.361325 2.643484 4.581495 4.051826 3.998784 3.533757 3.527963 2.146802 4.431998 2.188437 1.096348 4.512929 4.134114 2.748327 6.961127 6.340227 8.195813 7.660309 5.026225 4.164847 4.319342 5.190803 5.110740 3.786152 0.000000 4.205474 6.164615 5.597488 3.945869 5.994474 4.230477 2.822572 4.987763 2.174719 4.556114 4.574797 3.276923 3.475404 5.593163 1.107705 5.343143 7.111514 6.287767 8.016294 4.958876 2.532924 5.957680 4.548397 5.644219 4.191945 3.550199 0.000000 3.891115 5.468583 5.581159 2.745227 5.068128 4.379053 2.885200 4.814884 2.155758 5.235292 4.498688 3.215698 2.857531 4.918288 1.107350 4.709457 6.107196 5.953246 7.115718 4.973857 3.144491 5.906137 5.422971 6.257701 5.062206 3.490127 1.780967 0.000000 5.260625 6.280852 4.935679 4.185420 5.434377 4.762583 3.529002 4.965037 2.175613 5.258919 4.121963 2.647033 4.149274 5.396045 1.102159 6.305627 7.108744 7.493839 8.272194 5.639320 3.751959 5.962203 5.592777 6.237131 4.722420 2.411449 1.794339 1.787185 0.000000 2.119891 4.884771 7.955715 2.696596 6.048153 5.068201 4.132640 5.921628 5.038946 6.222232 6.713315 6.197250 2.715002 5.489956 5.042632 1.105011 4.957251 2.201463 5.022640 4.673471 4.215142 6.778181 6.025299 7.004296 6.803359 7.004561 5.134467 4.310762 6.032707 0.000000 2.119566 3.558498 7.408374 2.699298 5.165460 4.498273 4.098506 5.147621 5.215290 5.789835 6.242413 6.123375 2.701129 4.503782 5.701220 1.105213 3.478344 2.201102 3.285412 3.832058 4.451666 5.825497 5.748079 6.343011 6.553217 7.055728 5.967579 5.130649 6.690706 1.789082 0.000000 4.132914 2.109793 5.929188 2.875331 2.786916 4.518610 4.529721 4.128798 5.073000 6.044470 5.062915 5.324510 3.551557 2.737384 5.913657 4.009329 1.104943 5.259754 2.205834 4.169826 5.457024 4.712386 6.549158 6.377032 6.626572 6.101405 6.654549 5.448013 6.583579 4.338237 3.103277 0.000000 5.420718 2.122678 5.632567 4.378905 2.566558 4.909654 5.414672 4.091111 5.902785 6.284798 5.080572 5.783882 4.830371 2.647205 7.004068 5.494020 1.104452 6.573101 2.200042 4.563860 6.405564 4.285857 6.963697 6.325401 6.875543 6.529995 7.789375 6.745018 7.573720 5.997829 4.566034 1.791706 0.000000 3.398578 5.875426 9.586478 4.889373 7.669818 6.249840 5.793776 7.262717 7.047346 7.178543 8.382337 8.156329 4.587643 6.891416 7.273985 2.164589 5.859151 1.105252 5.227531 5.480122 5.683819 7.851482 6.758039 7.731998 8.007000 9.096212 7.193126 6.704990 8.334282 2.550489 2.551091 5.593143 6.942192 0.000000 2.681373 4.959770 8.501730 4.669788 6.979520 4.988312 4.873307 6.114109 6.312898 5.737870 7.349152 7.322103 4.000824 5.996171 6.827547 2.178968 5.311026 1.103405 4.688515 4.105729 4.714409 6.552519 5.273623 6.171178 6.665670 8.348209 6.711266 6.509465 7.920685 3.115551 2.549851 5.328235 6.390191 1.790865 0.000000 2.680953 5.983189 8.982388 4.668103 7.655922 5.507256 4.901426 6.778373 6.167462 6.173198 7.752782 7.383553 4.009785 6.768265 6.287420 2.178623 6.378634 1.103300 6.034966 4.899947 4.490832 7.412100 5.573589 6.848460 6.910996 8.304573 5.981790 5.884398 7.372694 2.550464 3.115086 6.130630 7.481021 1.790012 1.789692 0.000000 5.396557 3.401400 7.829470 5.037459 4.862788 6.050819 6.416633 5.816159 7.300837 7.405612 7.067021 7.584815 5.405084 4.578897 8.220173 4.853487 2.164121 5.531001 1.105375 5.309290 7.169388 6.025490 7.766914 7.477899 8.226167 8.457883 8.813657 7.764252 8.996553 5.436775 3.763830 2.556280 2.551542 5.543122 5.310132 6.602860 0.000000 5.186553 2.690802 6.998144 5.247430 4.583298 5.139473 5.904883 4.908421 6.922392 6.290089 6.322698 7.091470 5.250716 3.971701 8.071045 5.050603 2.179332 5.574297 1.103355 4.310515 6.612817 4.848455 6.679842 6.155660 7.186537 8.047233 8.587448 7.844524 8.874308 5.884492 4.118463 3.118626 2.546238 5.846653 5.052219 6.572364 1.790498 0.000000 3.822007 2.683528 7.245558 4.085485 4.718203 4.770045 5.110595 4.944408 6.237284 6.051363 6.315108 6.729907 4.110301 4.038318 7.153463 3.376049 2.183180 3.936292 1.104344 3.890918 5.702529 5.231981 6.246591 6.208690 6.951728 7.712259 7.580140 6.770381 8.054821 4.182578 2.395737 2.559591 3.117491 4.150270 3.608568 4.977993 1.790417 1.788778 0.000000 C14H20O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.14679999999987 AuxInfo=1/0/N:18,19,15,10,16,17,12,9,6,11,7,8,13,14,3,4,5,1,2/CRV:7.3,8.3,10.3,13.3,14.3,15.1,16.1,17.1/rA:39OOO1O1O1CCCC3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s3s8;s9s11;s1s4s7;s2s5s8;s9;s1;s2;s16;s17;s6;s7;s8;s10;s10;s10;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4627789 0.3182048 0.2421301 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= 11935 NPrTT= 60490 LenC2= 10947 LenP2D= 35140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.13D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 224 224 224 225 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -919.970339455053 -920.101037957375 -0.130698502322 -920.161599231047 -0.060561273672 -919.560598341315 0.601000889731 -920.423177676052 -0.862579334736 -920.453369439817 -0.030191763765 -920.455527293250 -0.002157853433 -920.455729552333 -0.000202259084 -920.455769734067 -0.000040181734 -920.455776128465 -0.000006394398 -920.455819483068 -0.000043354602 -920.455819737733 -0.000000254665 -920.455819975790 -0.000000238057 -920.455820611783 -0.000000635993 -920.455820655398 -0.000000043615 -920.455820656343 -0.000000000945 -920.455820656751 -0.000000000408 -920.455820656775 -0.000000000024 -920.455820656747 0.000000000028 -920.455820657 19 9.160729164026e+02 -5.284404008957e+03 1.881044746206e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037394. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.79D+02 8.31D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.42D+02 3.33D+00. 117 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 2.66D-01 4.76D-02. 117 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 1.28D-04 1.03D-03. 71 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.15D-08 7.76D-06. 6 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.22D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 4.78D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 547 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.734 -9.730 158.961 0.876 2.525 139.773 330.338 -62.669 273.860 5.835 -3.165 262.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3381.700S 2017-11-30T12:17:49.000+01:00 -18.81632 -18.80599 -18.77245 -18.75919 -18.74939 -10.04041 -10.02959 -9.98521 -9.96821 -9.95568 -9.94494 -9.94090 -9.93191 -9.92807 -9.91005 -9.90660 -9.90409 -9.90115 -9.89689 -1.01851 -1.00677 -0.94310 -0.94145 -0.92938 -0.79330 -0.73487 -0.72178 -0.70558 -0.68788 -0.65146 -0.64718 -0.59105 -0.58388 -0.55110 -0.53769 -0.52298 -0.50841 -0.47571 -0.46194 -0.45931 -0.44326 -0.43285 -0.42943 -0.41491 -0.40925 -0.40080 -0.38858 -0.38694 -0.38212 -0.37411 -0.36656 -0.36272 -0.36006 -0.35709 -0.35304 -0.34986 -0.34601 -0.33859 -0.33567 -0.33139 -0.32037 -0.31985 -0.31078 -0.30868 -0.29901 -0.29175 -0.26820 -0.25672 -0.24288 -0.23279 -0.22520 -0.19566 -0.09359 -0.06123 -0.04605 0.00759 0.04159 0.05025 0.05514 0.07884 0.08602 0.08802 0.10069 0.10502 0.10932 0.11913 0.12285 0.12889 0.13009 0.13478 0.13941 0.14385 0.15062 0.15422 0.15523 0.15998 0.16123 0.16524 0.16979 0.17352 0.17824 0.18171 0.18605 0.18822 0.19403 0.20276 0.20648 0.21824 0.22564 0.22825 0.24000 0.24360 0.24778 0.25121 0.26201 0.26362 0.27060 0.27410 0.28358 0.28683 0.29065 0.29799 0.29946 0.31372 0.32587 0.33603 0.34746 0.35333 0.35842 0.37026 0.37979 0.39046 0.39187 0.40117 0.41425 0.42366 0.43341 0.44186 0.44612 0.45130 0.46220 0.47445 0.48467 0.49063 0.50077 0.51273 0.51697 0.52820 0.53761 0.54045 0.54669 0.55914 0.58689 0.60493 0.62305 0.63187 0.65016 0.70841 0.72302 0.73885 0.75794 0.77189 0.78400 0.80537 0.80950 0.83014 0.84100 0.85653 0.86660 0.87876 0.89009 0.89901 0.90361 0.92672 0.94092 0.95145 0.97177 0.97265 0.99334 1.00879 1.01400 1.02619 1.03703 1.04853 1.05658 1.06145 1.06946 1.08180 1.09195 1.09647 1.11024 1.11334 1.12167 1.12512 1.14434 1.18809 1.19703 1.22732 1.25306 1.25625 1.29542 1.30413 1.33467 1.34593 1.43768 1.46953 1.69531 1.70660 1.72273 1.77532 1.81910 22.33856 22.45687 22.47462 22.49008 22.49947 22.54781 22.57949 22.60903 22.61788 22.62433 22.65698 22.67826 22.69042 22.72861 41.50985 41.52376 41.54752 41.56930 41.58777 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.262946 -0.284139 -0.202855 -0.233108 -0.201314 -0.137098 -0.300030 -0.330456 0.500227 -0.740841 0.177696 -0.529905 0.225851 0.217937 -0.832719 -0.227952 -0.224809 -0.673886 -0.682575 0.275424 0.235304 0.283228 0.220165 0.226137 0.234337 0.258375 0.224055 0.262290 0.240632 0.231777 0.225174 0.243889 0.236833 0.214549 0.231107 0.231184 0.216393 0.233000 0.219070 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O C C C C C C C C C C C C C C -0.262946 -0.284139 -0.202855 -0.233108 -0.201314 0.138326 -0.064727 -0.047228 0.500227 -0.060202 0.177696 -0.271530 0.225851 0.217937 -0.105742 0.228998 0.255913 0.002955 -0.014112 0.00000 2.39328862e+00 -1.34355608e+00 8.00086759e-01 1.93733597e+02 -9.73003396e+00 1.58961396e+02 8.75765149e-01 2.52482163e+00 1.39773257e+02 -13.2620 -0.0005 0.0005 0.0009 7.2487 8.9496 21.6520 30.5610 51.7727 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2908 30.2150 51.7484 58.8787 66.8481 83.3392 90.1667 103.9958 118.7639 123.8828 138.6859 154.1433 163.3482 196.2482 204.5718 210.1793 217.4222 252.7288 259.0952 262.8921 294.9975 316.9613 339.5092 375.5515 384.2960 421.3841 453.2519 469.1511 479.5660 543.2346 574.3310 608.9504 658.9406 665.6136 736.9056 759.7916 797.5850 801.1506 807.1090 816.9352 840.6417 878.0289 891.6017 912.0646 934.6239 950.4461 989.2467 1015.6020 1024.6249 1026.6039 1028.9328 1046.8244 1087.6409 1104.9741 1110.4021 1115.2097 1128.7380 1134.1505 1134.7341 1138.3848 1160.7872 1192.7202 1248.2198 1250.6901 1254.6952 1260.4695 1269.8271 1285.4931 1326.5892 1333.5961 1353.8632 1358.3910 1361.8984 1390.1621 1394.1946 1399.0744 1400.9612 1458.3783 1461.7714 1464.2231 1466.2145 1473.4694 1474.4156 1475.1141 1481.1126 1484.6401 1487.7883 1597.1348 1627.6464 1638.8760 1653.8988 2968.8985 2981.2763 2984.2051 2992.8632 2996.4422 3009.2364 3010.0561 3014.8866 3043.9845 3044.2282 3067.3029 3071.9430 3078.4056 3082.3350 3089.3390 3093.2649 3095.8767 3103.6888 3107.7336 3140.1573 3.2664 4.2973 4.8405 2.8282 7.0173 3.6558 2.8219 3.4567 3.0076 2.3100 1.8842 2.1551 3.5411 2.3938 2.2311 1.3845 2.8626 1.4185 2.1349 1.6808 3.8840 5.9810 3.8610 3.6836 4.0269 4.5221 4.3002 4.3893 4.5979 4.9217 4.5025 4.6020 5.4345 4.5357 6.4396 5.2219 1.1035 1.1330 3.1004 3.3284 2.9474 4.8167 1.9166 2.0458 3.5530 3.0388 2.0139 1.7178 2.3974 2.0938 1.7024 1.7775 2.9272 3.0958 2.2763 2.3737 2.0850 2.0878 1.5129 1.8760 1.4609 2.9873 1.1549 1.1565 1.5549 1.8162 1.4525 1.4722 1.7562 1.7035 1.3811 1.3517 1.7471 1.2413 1.1972 1.2690 1.2602 1.0574 1.0423 1.0404 1.0679 1.0608 1.0456 1.0617 1.0527 1.0682 1.0686 10.2731 10.3324 10.4285 7.1516 1.0384 1.0363 1.0803 1.0359 1.0359 1.0820 1.0581 1.0585 1.0946 1.0876 1.1063 1.1051 1.0997 1.0988 1.0991 1.0986 1.0984 1.1028 1.1024 1.0923 0.0009 0.0023 0.0076 0.0058 0.0185 0.0150 0.0135 0.0220 0.0250 0.0209 0.0214 0.0302 0.0557 0.0543 0.0550 0.0360 0.0797 0.0534 0.0844 0.0684 0.1991 0.3540 0.2622 0.3061 0.3504 0.4731 0.5205 0.5692 0.6230 0.8557 0.8750 1.0054 1.3903 1.1840 2.0603 1.7761 0.4136 0.4285 1.1900 1.3088 1.2272 2.1879 0.8977 1.0027 1.8286 1.6174 1.1611 1.0439 1.4830 1.3002 1.0619 1.1476 2.0402 2.2270 1.6536 1.7394 1.5651 1.5823 1.1477 1.4324 1.1598 2.5038 1.0602 1.0658 1.4422 1.7001 1.3799 1.4334 1.8210 1.7850 1.4915 1.4696 1.9092 1.4133 1.3710 1.4635 1.4573 1.3251 1.3122 1.3142 1.3526 1.3570 1.3392 1.3611 1.3606 1.3872 1.3936 15.4396 16.1276 16.5031 11.5258 5.3928 5.4265 5.6685 5.4669 5.4799 5.7730 5.6484 5.6686 5.9755 5.9382 6.1326 6.1445 6.1399 6.1509 6.1802 6.1933 6.2025 6.2592 6.2732 6.3461 0.1226 1.3923 1.6584 0.0644 0.3695 1.6556 1.1626 0.4962 2.0192 3.0870 0.1150 1.1302 0.5639 4.6563 3.9804 1.2934 2.3107 1.2015 0.8769 2.4128 10.8557 8.6053 9.2635 1.5028 6.7360 1.5390 3.2931 7.7191 5.4608 4.2979 10.2824 1.7942 9.7689 0.7846 3.1161 11.3348 1.6584 5.4716 0.2280 4.1945 4.7039 6.6568 24.7355 7.1427 4.0274 25.0914 5.4202 11.2923 32.6895 68.7158 14.6801 54.8423 112.1922 157.8374 34.6957 61.9131 25.1306 129.2271 21.9611 121.3608 12.8538 52.9967 2.3718 3.9348 59.8815 11.4597 90.2490 20.3456 23.1489 14.3786 1.7164 0.7363 8.6405 38.9094 13.1943 20.3088 24.4950 17.7718 14.3133 8.7331 16.8007 0.3010 6.9712 6.7433 3.6862 25.4863 1.2563 123.9309 36.6580 262.1396 146.6115 14.2384 24.4657 14.9151 20.6724 20.8525 3.9756 18.4358 12.3178 9.9418 3.0573 10.1642 0.6109 23.5497 28.1863 36.2474 27.0973 19.3123 48.8706 37.6121 7.5137 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.04 -0.02 0.05 -0.07 0.01 0.03 0.04 0.00 -0.05 -0.10 -0.07 0.05 0.01 0.03 0.00 -0.04 -0.01 -0.02 -0.03 -0.02 0.02 -0.02 0.01 -0.04 -0.01 0.00 -0.01 -0.04 -0.01 0.01 0.01 0.00 -0.02 0.01 0.00 -0.03 -0.04 -0.04 0.04 -0.02 0.01 -0.08 -0.02 0.00 -0.03 0.05 -0.04 0.06 -0.06 0.03 -0.01 0.34 0.07 0.06 -0.08 0.04 0.01 -0.06 -0.01 -0.02 -0.04 -0.03 0.04 -0.02 0.01 -0.03 -0.05 -0.02 0.01 -0.04 0.00 -0.02 -0.01 -0.01 -0.03 0.03 0.01 -0.09 -0.02 0.00 -0.08 -0.04 -0.01 -0.09 0.00 0.01 0.04 -0.13 0.07 -0.12 0.01 -0.25 0.06 -0.04 0.02 0.07 -0.05 0.05 -0.02 0.35 0.06 -0.08 0.51 -0.04 0.08 0.37 0.28 0.07 -0.08 0.05 0.06 -0.10 0.05 0.05 -0.09 0.03 -0.01 -0.01 0.05 0.00 -0.02 -0.06 -0.03 -0.05 0.19 0.09 -0.02 -0.01 -0.08 -0.01 0.02 0.02 -0.02 -0.01 0.00 0.02 -0.05 0.01 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