Gaussian 09 GINC-KIMIK2035 CBGUSER 000210878 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.21429999999975 0 1 AuxInfo=1/0/N:24,25,17,18,22,23,15,16,19,20,11,12,10,21,8,9,7,13,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)(22,23)(24,25)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,22.1,23.1/rA:49OOO1O1NNCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s5s8;s5s9;s1s3s8;s2s4s9;s10;s10;s11;s12;s15;s16;s6s19s20;s1;s2;s22;s23;s7;s5;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s22;s23;s23;s6;s6;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7582.inp" -scrdir="/scratch/" chk=000210878.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 000210878 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 15 15 16 16 17 17 17 18 18 18 19 19 20 20 22 22 22 23 23 23 24 24 24 25 25 25 13 22 14 23 13 14 11 12 27 21 42 43 8 9 10 26 11 13 12 14 15 16 17 18 19 28 20 29 30 31 32 33 34 35 21 36 21 37 24 38 39 25 40 41 44 45 46 47 48 49 1.3791 1.4623 1.3782 1.4631 1.218 1.2179 1.4156 1.4166 1.0173 1.42 1.0099 1.0098 1.5168 1.5166 1.5201 1.1294 1.3617 1.4664 1.3613 1.4673 1.4026 1.4022 1.4894 1.4892 1.3938 1.0918 1.3935 1.0897 1.0979 1.0994 1.1153 1.0979 1.1157 1.0993 1.4105 1.0852 1.4109 1.0854 1.5152 1.1048 1.1045 1.5147 1.1044 1.1047 1.0947 1.1001 1.0994 1.0946 1.1002 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 13 14 11 11 12 21 21 42 8 8 8 9 9 10 7 7 11 7 7 12 7 7 15 5 5 8 5 5 9 1 1 3 2 2 4 10 10 19 10 10 20 11 11 11 30 30 31 12 12 12 33 33 34 15 15 21 16 16 21 6 6 19 1 1 1 24 24 38 2 2 2 25 25 40 22 22 22 44 44 45 23 23 23 47 47 48 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 12 27 27 42 43 43 9 10 26 10 26 26 11 13 13 12 14 14 15 16 16 8 17 17 9 18 18 3 8 8 4 9 9 19 28 28 20 29 29 30 31 32 31 32 32 33 34 35 34 35 35 21 36 36 21 37 37 19 20 20 24 38 39 38 39 39 25 40 41 40 41 41 44 45 46 45 46 46 47 48 49 48 49 49 117.5781 117.5594 121.8523 118.9202 118.8832 115.8756 115.8889 111.6401 112.3188 109.6276 107.9219 109.7906 107.8391 109.2695 121.8789 116.379 121.7134 121.9153 116.3075 121.7415 119.5595 121.1494 119.2911 119.8386 114.0213 126.1272 119.8137 113.981 126.1946 120.3605 110.7777 128.8434 120.4713 110.7707 128.7396 120.8496 119.4687 119.6816 120.8353 119.5474 119.6174 113.0767 112.1208 111.319 108.3605 105.6246 105.8811 113.0733 111.3 112.1588 105.5876 108.3959 105.8628 119.4654 120.0795 120.448 119.4984 120.0813 120.4135 119.9177 119.9123 120.0577 109.2105 100.7953 108.9459 113.3505 112.7845 111.0072 109.0396 108.9723 100.7977 112.8697 113.3733 111.0249 111.733 111.0659 111.168 107.7945 108.1504 106.718 111.8252 111.2107 111.2326 108.0622 107.7714 106.5062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 22 22 13 13 13 23 23 14 14 14 12 12 27 27 11 11 27 27 42 42 43 43 9 9 10 10 26 26 8 8 10 10 26 26 8 8 9 9 26 26 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 7 7 16 16 7 7 15 15 5 5 5 8 8 8 5 5 5 9 9 9 10 10 28 28 10 10 29 29 15 15 36 36 16 16 37 37 1 1 1 38 38 38 39 39 39 2 2 2 40 40 40 41 41 41 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 13 13 22 22 22 14 14 23 23 23 11 11 11 11 12 12 12 12 21 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 3 8 24 38 39 4 9 25 40 41 8 17 8 17 9 18 9 18 19 20 19 20 11 13 11 13 11 13 12 14 12 14 12 14 15 16 15 16 15 16 5 17 5 17 1 3 1 3 5 18 5 18 2 4 2 4 19 28 19 28 20 29 20 29 30 31 32 30 31 32 33 34 35 33 34 35 21 36 21 36 21 37 21 37 6 20 6 20 6 19 6 19 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 6.4786 -174.9453 79.9906 -160.4234 -43.5963 -8.0948 173.3339 -80.4446 43.1551 160.0135 -6.8742 171.9002 179.9408 -1.2849 7.0185 -171.8656 -179.7939 1.3219 159.0073 -24.844 25.2981 -158.5532 15.7922 -166.1218 -106.5504 71.5356 134.5304 -47.3836 -15.6506 166.4886 106.5996 -71.2612 -134.4375 47.7017 -115.716 64.3212 120.4476 -59.5152 2.3681 -177.5947 -5.4505 175.9356 176.5653 -2.0487 19.9821 -161.5953 -161.9285 16.4941 5.17 -176.0933 -177.0849 1.6518 -18.9902 162.5885 163.145 -15.2764 179.8513 -0.0033 -0.1852 179.9602 -179.8859 0.0729 0.1512 -179.89 50.5661 -72.3071 169.2867 -130.7502 106.3766 -12.0296 -51.0213 -169.679 71.9256 130.1783 11.5207 -106.8747 0.3933 179.4265 -179.7524 -0.7192 -0.3263 -179.3778 179.7149 0.6634 175.5765 -0.5666 -3.453 -179.5961 -175.6097 0.5336 3.4385 179.5819 166.7783 -72.8179 45.8495 55.2804 175.6843 -65.6483 -71.9377 48.4661 167.1335 -165.8176 -44.9082 73.6298 72.9287 -166.162 -47.6239 -54.4071 66.5023 -174.9596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 294 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 17410 LenP2D= 54030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.19D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00408 0.00567 0.00644 0.00683 0.00854 0.00876 0.00910 0.00983 0.01134 0.01206 0.01248 0.01404 0.01416 0.01428 0.01495 0.01523 0.01616 0.01800 0.01944 0.01968 0.01975 0.01995 0.02010 0.02044 0.02060 0.02090 0.02098 0.02121 0.02125 0.05090 0.05104 0.05342 0.05586 0.05649 0.05713 0.05753 0.05806 0.05824 0.06107 0.06206 0.06402 0.06535 0.07181 0.07390 0.07417 0.07469 0.11580 0.11709 0.13760 0.13784 0.14479 0.15704 0.15868 0.15951 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16007 0.16012 0.16018 0.16027 0.16056 0.16159 0.20696 0.21989 0.22038 0.22156 0.22961 0.23526 0.23935 0.24490 0.24717 0.24924 0.24985 0.24988 0.24995 0.25000 0.25008 0.25239 0.28486 0.29051 0.30137 0.30419 0.30709 0.30857 0.31100 0.31514 0.31876 0.32042 0.32670 0.33162 0.33185 0.33193 0.33255 0.33517 0.33669 0.33683 0.33714 0.33752 0.33759 0.33833 0.33913 0.33942 0.34274 0.34281 0.34614 0.34876 0.35318 0.35358 0.35632 0.36104 0.36630 0.39274 0.39475 0.40990 0.41023 0.41411 0.42534 0.44433 0.44506 0.44838 0.45115 0.45685 0.45973 0.46007 0.47242 0.48737 0.49209 0.52934 0.57897 0.67060 0.90974 0.96311 RFO step: Lambda=-9.32634284D-08. 1 2 3 0.00153761 0.00000131 0.00000000 0.00000101 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.66303 2.81510 2.66292 2.81511 2.39291 2.39291 2.65411 2.65413 1.92999 2.64322 1.91869 1.91866 2.90896 2.90883 2.91337 2.07910 2.61471 2.78953 2.61477 2.78963 2.67692 2.68101 2.85884 2.85883 2.66188 2.07111 2.66059 2.07251 2.09359 2.09314 2.07406 2.09361 2.07407 2.09313 2.69251 2.07445 2.69301 2.07438 2.89584 2.08338 2.08689 2.89582 2.08688 2.08337 2.09083 2.08360 2.08582 2.09082 2.08581 2.08361 2.02675 2.02681 2.17393 2.04619 2.04612 2.10876 2.10875 2.06567 1.94572 1.93682 1.88832 1.93699 1.88848 1.86433 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-0.00034 -0.00021 0.00018 -0.00001 0.00027 0.00008 0.00022 0.00003 -0.00133 -0.00124 -0.00149 -0.00140 -0.00142 -0.00133 0.00025 0.00025 0.00013 0.00012 0.00035 0.00024 0.00047 0.00036 0.00003 0.00003 0.00022 0.00022 -0.00042 -0.00025 -0.00060 -0.00043 0.00007 0.00003 -0.00001 -0.00006 -0.00011 -0.00013 -0.00002 -0.00004 0.00125 0.00117 0.00107 0.00125 0.00118 0.00108 -0.00106 -0.00090 -0.00096 -0.00106 -0.00090 -0.00095 0.00001 0.00008 0.00006 0.00012 0.00006 -0.00004 0.00008 -0.00002 0.00005 0.00002 -0.00001 -0.00004 -0.00009 -0.00005 0.00001 0.00004 -0.00017 -0.00016 -0.00020 -0.00010 -0.00008 -0.00012 -0.00013 -0.00011 -0.00016 0.00018 0.00018 0.00017 0.00014 0.00014 0.00012 0.00015 0.00015 0.00014 -0.00007 0.00001 0.00003 0.00000 -0.00003 -0.00004 0.00003 0.00000 -0.00002 -0.00005 -0.00001 -0.00001 -0.00006 0.00006 0.00000 -0.00001 -0.00001 0.00003 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 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-0.00019 -0.00023 0.00128 0.00151 -0.00164 -0.00141 -0.00047 -0.00036 -0.00043 -0.00032 -0.00042 -0.00030 0.00027 0.00012 0.00027 0.00012 0.00023 0.00008 -0.00210 -0.00199 -0.00219 -0.00208 -0.00214 -0.00203 0.00035 0.00029 0.00025 0.00019 0.00055 0.00046 0.00065 0.00056 0.00005 0.00010 0.00020 0.00025 -0.00065 -0.00052 -0.00080 -0.00067 0.00010 0.00003 -0.00001 -0.00007 -0.00015 -0.00019 -0.00004 -0.00008 0.00157 0.00152 0.00135 0.00163 0.00158 0.00141 -0.00133 -0.00114 -0.00124 -0.00138 -0.00119 -0.00128 0.00004 0.00013 0.00010 0.00020 0.00006 -0.00010 0.00011 -0.00006 0.00021 -0.00002 0.00011 -0.00011 -0.00026 -0.00003 -0.00010 0.00013 -0.00033 -0.00028 -0.00035 -0.00027 -0.00022 -0.00029 -0.00033 -0.00028 -0.00035 0.00031 0.00030 0.00028 0.00026 0.00025 0.00022 0.00029 0.00029 0.00026 2.66296 2.81510 2.66294 2.81511 2.39288 2.39288 2.65414 2.65413 1.92996 2.64317 1.91868 1.91865 2.90890 2.90888 2.91337 2.07909 2.61470 2.78956 2.61473 2.78960 2.67691 2.68101 2.85883 2.85882 2.66189 2.07111 2.66059 2.07251 2.09358 2.09314 2.07408 2.09359 2.07409 2.09313 2.69250 2.07444 2.69300 2.07437 2.89580 2.08337 2.08688 2.89580 2.08688 2.08337 2.09081 2.08361 2.08584 2.09080 2.08583 2.08361 2.02685 2.02682 2.17394 2.04619 2.04613 2.10878 2.10876 2.06564 1.94586 1.93679 1.88829 1.93690 1.88847 1.86434 2.10294 2.06440 2.11445 2.10291 2.06438 2.11447 2.10883 2.12130 2.05306 2.06652 1.98259 2.23353 2.06655 1.98262 2.23347 2.10982 1.93368 2.23963 2.10980 1.93366 2.23966 2.12337 2.07118 2.08863 2.12180 2.08876 2.07262 1.92506 1.93091 1.92899 1.87997 1.90966 1.88816 1.92508 1.92890 1.93091 1.90951 1.87995 1.88842 2.10107 2.09570 2.08642 2.10215 2.09533 2.08570 2.10976 2.10851 2.06491 1.93272 1.80852 1.89876 1.95493 1.93993 1.92420 1.93254 1.89879 1.80857 1.93998 1.95497 1.92421 1.91710 1.92953 1.93337 1.89089 1.89433 1.89770 1.91711 1.93335 1.92949 1.89439 1.89089 1.89770 0.04672 -3.10575 1.48228 -2.70183 -0.65461 -0.04759 3.10465 -1.48217 0.65468 2.70195 -0.21071 2.89823 3.13357 -0.04067 0.21075 -2.89841 -3.13352 0.04050 -3.13957 0.00222 -0.00188 3.13991 0.43285 -2.76486 -1.73585 1.34964 2.50741 -0.69029 -0.43280 2.76543 1.73583 -1.34912 -2.50725 0.69098 -2.05310 1.08838 2.05631 -1.08540 0.00147 -3.14024 -0.14096 3.03859 3.05837 -0.04526 0.15808 -2.99541 -3.04001 0.08968 0.14088 -3.03841 -3.05900 0.04490 -0.15762 2.99562 3.04100 -0.08894 3.14149 -0.00012 0.00001 3.14158 -3.14145 0.00020 0.00003 -3.14150 0.88048 -1.19773 2.99451 -2.29755 1.90742 -0.18352 -0.88293 -2.99671 1.19527 2.29485 0.18107 -1.91014 -0.00007 3.14154 3.14155 -0.00003 -0.00001 3.14153 3.14152 -0.00013 -3.14133 0.00008 0.00025 -3.14153 3.14137 -0.00004 -0.00018 -3.14158 3.03978 -1.15758 0.94727 1.03043 3.11625 -1.06208 -1.13070 0.95512 3.05998 -3.03996 -0.94739 1.15742 1.13057 -3.06004 -0.95522 -1.03063 1.06194 -3.11643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000016 0.009119 0.001538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.387708e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 15 15 16 16 17 17 17 18 18 18 19 19 20 20 22 22 22 23 23 23 24 24 24 25 25 25 13 22 14 23 13 14 11 12 27 21 42 43 8 9 10 26 11 13 12 14 15 16 17 18 19 28 20 29 30 31 32 33 34 35 21 36 21 37 24 38 39 25 40 41 44 45 46 47 48 49 1.4092 1.4897 1.4092 1.4897 1.2663 1.2663 1.4045 1.4045 1.0213 1.3987 1.0153 1.0153 1.5394 1.5393 1.5417 1.1002 1.3836 1.4762 1.3837 1.4762 1.4166 1.4187 1.5128 1.5128 1.4086 1.096 1.4079 1.0967 1.1079 1.1076 1.0975 1.1079 1.0975 1.1076 1.4248 1.0978 1.4251 1.0977 1.5324 1.1025 1.1043 1.5324 1.1043 1.1025 1.1064 1.1026 1.1038 1.1064 1.1038 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 13 14 11 11 12 21 21 42 8 8 8 9 9 10 7 7 11 7 7 12 7 7 15 5 5 8 5 5 9 1 1 3 2 2 4 10 10 19 10 10 20 11 11 11 30 30 31 12 12 12 33 33 34 15 15 21 16 16 21 6 6 19 1 1 1 24 24 38 2 2 2 25 25 40 22 22 22 44 44 45 23 23 23 47 47 48 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 12 27 27 42 43 43 9 10 26 10 26 26 11 13 13 12 14 14 15 16 16 8 17 17 9 18 18 3 8 8 4 9 9 19 28 28 20 29 29 30 31 32 31 32 32 33 34 35 34 35 35 21 36 36 21 37 37 19 20 20 24 38 39 38 39 39 25 40 41 40 41 41 44 45 46 45 46 46 47 48 49 48 49 49 116.1243 116.1277 124.5567 117.2383 117.2341 120.8231 120.8226 118.3543 111.4815 110.9716 108.1925 110.9816 108.2018 106.8181 120.4892 118.297 121.1335 120.4909 118.2795 121.1477 120.8259 121.5445 117.6296 118.4014 113.6003 127.967 118.4015 113.5984 127.9693 120.883 110.7997 128.3138 120.8857 110.7899 128.3211 121.6612 118.6691 119.6697 121.5709 119.6769 118.7522 110.2953 110.632 110.5253 107.7139 109.4258 108.1755 110.2979 110.5194 110.6295 109.4153 107.7108 108.1952 120.384 120.0739 119.5421 120.4465 120.0524 119.5011 120.882 120.8102 118.3077 110.7403 103.6208 108.7895 112.0106 111.149 110.2456 110.7205 108.7916 103.6266 111.1555 112.0135 110.2478 109.8367 110.5541 110.7762 108.3403 108.5376 108.7321 109.8389 110.7722 110.5523 108.5426 108.3395 108.7314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 22 22 13 13 13 23 23 14 14 14 12 12 27 27 11 11 27 27 42 42 43 43 9 9 10 10 26 26 8 8 10 10 26 26 8 8 9 9 26 26 7 7 13 13 7 7 11 11 7 7 14 14 7 7 12 12 7 7 16 16 7 7 15 15 5 5 5 8 8 8 5 5 5 9 9 9 10 10 28 28 10 10 29 29 15 15 36 36 16 16 37 37 1 1 1 38 38 38 39 39 39 2 2 2 40 40 40 41 41 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 13 13 22 22 22 14 14 23 23 23 11 11 11 11 12 12 12 12 21 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 3 8 24 38 39 4 9 25 40 41 8 17 8 17 9 18 9 18 19 20 19 20 11 13 11 13 11 13 12 14 12 14 12 14 15 16 15 16 15 16 5 17 5 17 1 3 1 3 5 18 5 18 2 4 2 4 19 28 19 28 20 29 20 29 30 31 32 30 31 32 33 34 35 33 34 35 21 36 21 36 21 37 21 37 6 20 6 20 6 19 6 19 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 2.6495 -177.9686 84.933 -154.7953 -37.5023 -2.7288 177.8742 -84.9637 37.4683 154.7677 -12.0753 166.0508 179.5419 -2.332 12.0897 -166.0499 -179.527 2.3333 -179.9576 0.0405 -0.0136 179.9846 24.8273 -158.394 -99.4318 77.3468 143.6877 -39.5336 -24.813 158.4407 99.4405 -77.3058 -143.6679 39.5858 -117.5138 62.4731 117.9435 -62.0697 0.2066 -179.8066 -8.0962 174.0821 175.2176 -2.6041 9.0255 -171.6505 -174.2175 5.1064 8.069 -174.0936 -175.2791 2.5583 -8.9937 171.666 174.2824 -5.058 179.9887 -0.009 0.0013 180.0036 -179.9833 0.0226 0.0039 -179.9901 50.3579 -68.7122 171.4953 -131.7331 109.1969 -10.5957 -50.5114 -171.6336 68.5547 131.5644 10.4423 -109.3694 -0.006 179.9894 179.9917 -0.0129 -0.0045 180.0019 179.9895 -0.004 -179.9965 0.0053 0.0081 -179.9901 180.0017 -0.0001 -0.0047 -180.0065 174.1852 -66.3087 54.2943 59.0544 178.5606 -60.8365 -64.7656 54.7406 175.3435 -174.1949 -54.2988 66.2996 64.7623 -175.3416 -54.7432 -59.0676 60.8285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:24,25,17,18,22,23,15,16,19,20,11,12,10,21,8,9,7,13,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)(22,23)(24,25)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,22.1,23.1/rA:49OOO1O1NNCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s5s8;s5s9;s1s3s8;s2s4s9;s10;s10;s11;s12;s15;s16;s6s19s20;s1;s2;s22;s23;s7;s5;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s22;s23;s23;s6;s6;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.519120 0.000000 2.254709 6.174828 0.000000 6.175740 2.255010 7.313617 0.000000 4.718042 4.721458 4.377306 4.375584 0.000000 6.485322 6.392757 7.181921 7.103519 7.498568 0.000000 2.670211 2.665181 3.691500 3.692569 2.870214 5.744858 0.000000 2.342428 4.107830 2.423691 4.929567 2.403426 6.439838 1.516754 0.000000 4.107352 2.342352 4.929499 2.423441 2.403600 6.407516 1.516627 2.519496 0.000000 3.144532 3.125936 4.130321 4.138004 3.798701 4.225096 1.520147 2.482009 2.484393 0.000000 3.602887 4.918282 2.968839 5.186777 1.415623 7.210977 2.517204 1.361701 2.844270 3.445840 0.000000 4.915247 3.605115 5.188065 2.966088 1.416565 7.184671 2.517188 2.844393 1.361299 3.448690 2.475315 0.000000 1.379123 4.959519 1.218042 6.182111 3.764281 6.614071 2.535177 1.466358 3.847532 3.124237 2.470565 4.305048 0.000000 4.960286 1.378161 6.182545 1.217937 3.766002 6.543805 2.534896 3.848582 1.467319 3.123834 4.306509 2.471403 5.023205 0.000000 3.238169 3.285988 4.701433 4.788351 5.151257 3.718892 2.526271 3.528358 3.566327 1.402648 4.686501 4.715471 3.724063 3.791104 0.000000 4.229999 4.155080 4.617046 4.546638 3.780086 3.719088 2.546012 3.095964 3.057926 1.402198 3.621051 3.591307 3.853068 3.786390 2.420345 0.000000 4.337206 6.383418 2.896367 6.617808 2.437020 8.161077 3.929930 2.542484 4.320743 4.727936 1.489445 3.769621 3.011316 5.780618 5.903640 4.742514 0.000000 6.378674 4.341828 6.618767 2.893233 2.437052 8.116446 3.930102 4.320398 2.542679 4.732521 3.768745 1.489216 5.778347 3.013220 5.949297 4.698563 4.843277 0.000000 4.355655 4.386519 5.595082 5.678476 6.199839 2.450275 3.816587 4.699406 4.731503 2.432115 5.763174 5.790187 4.792075 4.848815 1.393819 2.803526 6.884727 6.929757 0.000000 5.143000 5.075872 5.523738 5.473297 5.105540 2.450554 3.829273 4.380562 4.356610 2.431231 4.926766 4.908148 4.893899 4.844276 2.802812 1.393450 5.908894 5.879175 2.444089 0.000000 5.197799 5.170161 5.964354 5.977640 6.181539 1.420018 4.327056 5.048490 5.051633 2.807007 5.864845 5.869390 5.297070 5.296153 2.422046 2.422481 6.889931 6.898318 1.410486 1.410885 0.000000 1.462299 5.731012 2.686215 7.545724 6.093372 6.953000 4.096092 3.706357 5.555120 4.315035 4.875474 6.370729 2.430551 6.328509 4.070951 5.327242 5.341186 7.838112 4.914710 6.006478 5.830028 0.000000 5.730445 1.463133 7.541560 2.689206 6.097325 6.796634 4.087247 5.553534 3.705785 4.280850 6.373227 4.878890 6.325563 2.430219 4.111337 5.220749 7.843246 5.349967 4.933825 5.898172 5.768949 6.793799 0.000000 2.427415 6.299363 3.190911 8.067898 6.689108 6.008076 4.616996 4.325692 6.133042 4.323695 5.482282 6.973400 3.112913 6.881647 3.859856 5.103596 5.924725 8.452864 4.288756 5.445481 5.082600 1.515227 7.280199 0.000000 6.284216 2.425115 8.030052 3.212788 6.666726 5.794857 4.588156 6.103802 4.311044 4.265268 6.945377 5.467795 6.851482 3.113797 3.893703 4.956102 8.423250 5.922166 4.302080 5.290925 4.989066 7.274310 1.514741 7.457346 0.000000 2.297686 2.299262 3.918460 3.917567 3.747421 6.198929 1.129354 2.151791 2.150586 2.172419 3.302809 3.301292 2.701490 2.701337 2.589825 3.462340 4.620230 4.618349 3.982913 4.603429 4.810410 3.647537 3.649871 4.383610 4.371896 0.000000 5.624826 5.628950 5.009119 5.006275 1.017270 8.243173 3.886768 3.312730 3.312623 4.748938 2.105145 2.105612 4.571120 4.572583 6.123370 4.558436 2.557568 2.556886 7.113738 5.806874 6.980067 6.954712 6.960329 7.546571 7.524955 4.752639 0.000000 2.913749 3.032290 4.799430 4.939907 5.558802 4.600538 2.715251 3.745409 3.806048 2.160131 5.025143 5.069901 3.761944 3.878760 1.091792 3.408609 6.245408 6.316448 2.154490 3.894587 3.412518 3.634105 3.764922 3.660544 3.797040 2.298838 6.567868 0.000000 4.656281 4.549961 4.652957 4.515022 3.019819 4.598129 2.748668 2.990165 2.915010 2.158857 3.084530 3.015628 3.987925 3.870593 3.407272 1.089711 4.126271 4.025662 3.893228 2.151751 3.410516 5.850464 5.709014 5.765601 5.579886 3.832427 3.661150 4.306957 0.000000 5.238913 7.029533 3.682161 7.006151 2.695028 8.245805 4.592063 3.330571 4.831014 5.180359 2.169257 4.091834 3.883221 6.284847 6.427813 4.894174 1.097877 4.975109 7.270778 5.943797 7.063524 6.220973 8.467463 6.624223 8.926183 5.428492 2.503030 6.915403 4.115889 0.000000 4.830865 6.786316 3.475616 6.971715 2.838611 9.182359 4.532985 3.194152 4.774678 5.548786 2.158799 4.126750 3.611306 6.179445 6.699689 5.695425 1.099416 5.040164 7.777420 6.922127 7.877935 5.796329 8.235306 6.582152 8.973379 5.070560 2.772836 6.918686 5.073569 1.781701 0.000000 3.949367 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3.705633 6.819541 5.654815 4.890007 1.107638 7.885491 6.893095 7.936991 8.287007 5.981225 9.170962 6.716050 5.196430 2.684793 7.097636 4.960440 5.056628 4.717355 5.905369 1.789107 1.786249 0.000000 5.008464 5.013899 6.708267 6.716842 7.155502 2.695199 4.749774 5.699658 5.703473 3.456767 6.781036 6.784341 5.769219 5.775828 2.176918 3.912204 7.937167 7.942656 1.097751 3.444149 2.185760 5.532397 5.538266 5.052661 5.059479 4.672209 8.059137 2.501220 5.008856 8.267950 8.837872 7.824731 8.271611 7.833292 8.843299 0.000000 6.152068 6.144579 6.529786 6.521297 5.333902 2.693315 4.759553 5.179326 5.175935 3.457332 5.376295 5.373373 5.863273 5.856411 3.911034 2.176047 6.206611 6.201725 3.443797 1.097715 2.185522 7.144442 7.133269 6.699754 6.683832 5.577981 5.809995 5.007015 2.485227 5.937008 7.223340 6.407927 5.930533 6.403092 7.218557 4.355104 0.000000 2.051377 5.702365 3.722523 7.720176 6.763223 7.580778 4.552527 4.403846 5.925908 4.892145 5.671886 6.894526 3.289099 6.488074 4.520279 6.059673 6.318289 8.345339 5.429069 6.774622 6.516549 1.102479 6.660007 2.197744 7.479144 3.839770 7.672993 3.846255 6.631820 7.226271 6.775762 5.761917 9.029670 8.642718 8.664799 5.556527 7.752893 0.000000 2.120958 6.557595 2.396886 8.244006 6.286606 8.156642 4.754554 4.005333 6.117731 5.263122 4.996218 6.771908 2.583730 7.015427 5.312090 6.187434 5.230930 8.233430 6.247917 7.012924 7.056590 1.104333 7.739363 2.188371 8.619759 4.353428 7.054214 4.932315 6.513585 6.147967 5.627348 4.480258 8.813498 8.747312 8.445407 6.599828 7.849831 1.810423 0.000000 6.558089 2.120989 8.245184 2.396339 6.287663 8.152787 4.754302 6.118542 4.005620 5.260936 6.773144 4.997021 7.016290 2.583619 5.316240 6.178976 8.235118 5.231998 6.250363 7.004536 7.053052 7.739641 1.104328 8.620816 2.188443 4.353948 7.055419 4.943312 6.501226 8.814025 8.448084 8.749477 6.146698 4.479785 5.632452 6.605947 7.838235 7.431007 8.405506 0.000000 5.702558 2.051457 7.720921 3.722299 6.763756 7.576739 4.552036 5.926239 4.403947 4.889805 6.895164 5.672322 6.488523 3.289046 4.523142 6.052621 8.346289 6.318991 5.430263 6.767389 6.512808 6.660145 1.102472 7.479554 2.197768 3.840049 7.673632 3.856025 6.622280 9.030035 8.666051 8.644165 7.224965 5.761537 6.779762 5.560984 7.743395 6.179638 7.431111 1.810438 0.000000 7.281199 7.277230 8.061612 8.058830 7.623246 1.015327 6.394308 7.008673 7.007920 4.870279 7.515515 7.515094 7.386808 7.384360 4.561902 4.071274 8.381213 8.380503 3.378155 2.672184 2.107770 7.967254 7.960003 7.198263 7.187353 6.921484 8.203816 5.516303 4.771301 8.214381 9.430987 8.397392 8.211948 8.398113 9.430082 3.707392 2.477226 8.405798 8.839046 8.831628 8.399062 0.000000 6.922044 6.922396 8.120676 8.123879 8.199824 1.015309 6.392247 7.169329 7.170943 4.870827 7.958232 7.959888 7.357779 7.359884 4.072930 4.562090 8.947508 8.950382 2.673405 3.377748 2.107751 7.436570 7.435255 6.638378 6.635601 6.648390 8.933493 4.785677 5.508569 8.985836 9.967047 8.865748 8.986901 8.871184 9.969711 2.479964 3.705557 7.678633 8.420569 8.419464 7.676739 1.743821 0.000000 3.440965 7.569047 4.109058 9.504835 7.854076 7.254210 5.931704 5.513029 7.459364 5.767891 6.609251 8.267810 4.202852 8.239388 5.319723 6.530633 6.921637 9.779816 5.716212 6.866127 6.501111 2.173279 8.601061 1.106421 9.125160 5.576084 8.666069 5.024185 7.135846 7.608429 7.587151 6.103124 10.245405 10.193381 10.217253 5.747777 7.667588 2.533997 2.559107 9.483405 8.229356 7.962037 7.285909 0.000000 2.799823 7.038338 2.832571 8.684682 6.458201 6.412767 4.924536 4.269929 6.434185 4.707388 5.193093 7.043306 3.036239 7.436393 4.620762 5.219032 5.404801 8.544676 5.063497 5.618809 5.558261 2.179543 8.263695 1.102591 8.745325 4.885237 7.195316 4.653117 5.675911 5.971928 6.192545 4.585204 8.880534 9.065809 9.017042 5.411224 6.312023 3.108363 2.504378 9.098223 8.118085 6.985932 6.676676 1.790978 0.000000 2.708776 6.201868 3.975712 8.131438 6.851458 5.570502 4.661446 4.580199 6.186521 4.200736 5.778407 7.091699 3.602927 6.883344 3.600561 4.968464 6.401142 8.583360 3.922160 5.215571 4.756783 2.183243 7.224234 1.103770 7.575970 4.382198 7.730929 3.420944 5.715366 7.006925 7.199909 5.787668 9.018907 8.897274 9.160677 4.002544 6.087525 2.558095 3.104517 8.169367 6.965511 6.334671 5.630890 1.794158 1.793232 0.000000 7.567993 3.440774 9.503235 4.109895 7.852800 7.246248 5.929578 7.457622 5.512185 5.763157 8.266238 6.608607 8.237815 4.202803 5.322545 6.518291 9.778278 6.921950 5.717048 6.852934 6.493751 8.600510 2.173297 9.124987 1.106415 5.575255 8.664865 5.035520 7.119581 10.243003 10.216955 10.191616 7.605410 6.103843 7.591133 5.754144 7.650299 8.229186 9.482704 2.559202 2.534145 7.949263 7.281838 9.919576 9.668232 8.401852 0.000000 6.199746 2.708360 8.128103 3.976983 6.848977 5.563544 4.658362 6.183302 4.578778 4.195328 7.088563 5.777010 6.880244 3.602896 3.602935 4.956416 8.579975 6.400933 3.922961 5.203084 4.749730 7.222972 2.183182 7.575403 1.103764 4.380375 7.728496 3.431984 5.700336 9.015270 9.158148 8.893310 7.003695 5.788718 7.202316 4.009209 6.072018 6.964866 8.167788 3.104523 2.558015 6.323728 5.627714 8.401696 8.063129 6.791694 1.794203 0.000000 7.036755 2.799368 8.682031 2.834122 6.456024 6.406264 4.921773 6.431543 4.268526 4.702384 7.040710 5.191804 7.433946 3.036114 4.624461 5.205438 8.541990 5.404741 5.065658 5.605128 5.551817 8.262720 2.179521 8.745446 1.102600 4.883832 7.193190 4.664812 5.657437 8.876973 9.015817 9.062662 5.968333 4.586460 6.195685 5.418890 6.293919 8.117430 9.096726 2.504462 3.108371 6.974347 6.674486 9.668559 9.100217 8.064060 1.790971 1.793227 0.000000 0.2182922 0.1898673 0.1469997 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= 289 289 291 291 291 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 17237 LenP2D= 53160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.83D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 287 289 289 290 291 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1146.81494451564 -1146.99383444100 -0.178889925354 -1147.11052898824 -0.116694547240 -1146.21961721993 0.890911768303 -1147.27493685477 -1.055319634841 -1147.34703596508 -0.072099110305 -1147.35451156880 -0.007475603723 -1147.35562837664 -0.001116807835 -1147.35567657085 -0.000048194215 -1147.35568784673 -0.000011275878 -1147.35585943333 -0.000171586597 -1147.35586404767 -0.000004614338 -1147.35586105086 0.000002996802 -1147.35586467257 -0.000003621703 -1147.35586480308 -0.000000130517 -1147.35586480597 -0.000000002887 -1147.35586480634 -0.000000000372 -1147.35586480641 -0.000000000071 -1147.35586480643 -0.000000000015 -1147.35586481 19 1.142958376918e+03 -7.344780772682e+03 2.721617371027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.31423954e-01 5.27316522e-01 2.92917202e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018836032 -0.000453006 -0.009841270 -0.018579005 0.000122210 -0.009865723 -0.065484874 -0.001081804 0.026299696 0.065357371 -0.002789073 0.026494978 0.000339198 0.007544321 -0.017098206 -0.006554355 -0.009986145 0.000560136 0.000347630 -0.012561194 -0.016573857 0.003777659 0.001037561 -0.007860050 -0.003677423 0.001355457 -0.008310507 0.000114727 -0.008873874 -0.008598128 0.008032829 -0.004165560 0.018325987 -0.008529960 -0.004331713 0.018580918 0.044577872 -0.003419386 -0.009765018 -0.044817749 -0.002582975 -0.009838422 -0.000971260 -0.001473500 -0.006030884 -0.000495413 -0.003738005 0.005502611 -0.026065688 0.000533439 -0.001148024 0.026392485 0.000070972 -0.001180418 0.000322189 0.001689106 0.000158225 0.000254261 0.001342075 -0.000050034 0.004775286 0.020257604 -0.000115406 0.001987341 -0.005985582 -0.007555841 -0.002082671 -0.006180777 -0.007797633 -0.003797507 0.008989730 0.003635740 0.003186737 0.009614697 0.003971846 -0.000012042 0.009311485 0.014828465 -0.000023119 -0.001126685 0.001444874 0.000000136 -0.002525984 -0.001142106 0.000091178 -0.002029639 0.003990231 0.004960617 0.000943642 0.006259946 0.002691287 -0.005637792 0.001833398 0.010086435 -0.002253229 0.001568492 -0.004966496 0.001047901 0.006289902 -0.010345011 -0.002026454 0.001623219 -0.002909007 -0.005620669 0.001863305 0.000036356 0.005191100 -0.006338252 0.000477732 0.005084128 0.005981541 -0.006582961 0.001980139 -0.001984793 -0.001604779 0.001221040 -0.001953046 0.001555540 0.001194431 -0.001903823 0.006518283 0.002079118 -0.001954438 0.001627217 0.004918944 0.011571666 0.000585302 0.004691742 -0.011837360 -0.004709856 0.000771505 -0.005696977 -0.001645193 -0.001267647 0.001960187 0.003389543 -0.000065778 -0.002251835 0.004767809 0.000918957 -0.005670164 -0.003060184 -0.000336376 -0.002430222 0.001825498 -0.001398456 0.002047078 0.065484874 0.011949864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1147.37811609532 -1147.37814336490 -0.000027269586 -1147.37814305795 0.000000306958 -1147.37814348061 -0.000000422668 -1147.37814351068 -0.000000030070 -1147.37814351994 -0.000000009260 -1147.37814352024 -0.000000000299 -1147.37814352031 -0.000000000065 -1147.37814352033 -0.000000000023 -1147.37814352 9 1.141744213320e+03 -7.245852488774e+03 2.673021746634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13240 0.85928 0.94796 0.91132 1.15115 1.24501 1.01770 0.36186 0.46041 0.20222 1.13240 0.85928 0.94797 0.91130 1.15013 1.24477 1.01896 0.36084 0.46013 0.20339 1.13250 0.85920 0.96931 0.86563 1.07012 1.06231 1.25179 0.24512 0.39932 0.43733 1.13250 0.85920 0.96931 0.86562 1.07122 1.06245 1.25054 0.24591 0.39939 0.43650 1.15911 0.83111 0.82116 0.77068 0.97872 1.14676 1.00227 0.05996 0.44840 0.18507 1.15902 0.83143 0.80930 0.75575 1.23189 0.94682 0.97750 0.57884 0.19667 0.21269 1.17423 0.81390 0.71082 0.75181 0.83756 0.86391 0.95355 0.02229 0.03590 0.22626 1.17427 0.81391 0.73690 0.45707 0.87459 0.85528 0.88749 -0.07978 0.18995 -0.03845 1.17427 0.81391 0.73688 0.45725 0.87452 0.85530 0.88753 -0.07898 0.18993 -0.03884 1.17438 0.81385 0.74917 0.39881 0.79492 0.88291 0.90882 0.22883 -0.15447 -0.36408 1.17444 0.81391 0.76217 0.36753 0.83097 0.79876 0.90707 -0.06828 0.16714 0.05470 1.17444 0.81391 0.76216 0.36772 0.83037 0.79878 0.90766 -0.06800 0.16723 0.05425 1.17460 0.81370 0.79463 0.31109 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0.12959 0.23161 0.51034 0.20312 0.49844 0.19778 0.51583 0.26005 0.51830 0.25717 0.50731 0.27611 0.50533 0.25690 0.49822 0.17976 0.50729 0.27596 0.49821 0.17967 0.50534 0.25698 0.51602 0.27223 0.51595 0.27530 0.51669 0.26977 0.51031 0.25801 0.51030 0.25797 0.51669 0.26976 0.49631 0.20264 0.49641 0.20275 0.50782 0.28360 0.50844 0.24020 0.50835 0.25849 0.50782 0.28363 0.50834 0.25838 0.50845 0.24031 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.289295 -0.289163 -0.292630 -0.292642 -0.403256 -0.699906 -0.390216 0.128758 0.128238 0.566850 0.191575 0.191476 0.109911 0.109824 -0.426099 -0.384306 -0.818543 -0.818764 -0.435584 -0.428570 0.498662 -0.253599 -0.253575 -0.670063 -0.670042 0.286534 0.303776 0.224119 0.224532 0.216574 0.237777 0.322028 0.216745 0.322120 0.237680 0.211750 0.208755 0.213546 0.231687 0.231728 0.213551 0.301048 0.300843 0.208582 0.251353 0.233161 0.208548 0.233283 0.251239 0.00000 -1.86988283e-03 9.24969509e-01 4.58694951e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0048 2.3510 1.1659 2.6243 -163.5915 -125.7332 -118.9244 0.0446 -0.1012 -9.0949 -27.5085 10.3498 17.1587 0.0446 -0.1012 -9.0949 0.1383 242.4068 70.0381 -0.2144 67.5668 -34.4684 -0.5026 13.9048 45.3588 0.2217 -5292.6729 -2993.1318 -2359.8575 -2.2009 -7.8490 -2.2563 330.9935 -3.7821 320.8691 -1620.0887 -1089.9645 -901.3423 164.2713 -2.0934 -0.1602 0 -1147.3781435 6.263E-9 1.902E-5 -20.4518746,7.6948195,12.7570551,0.0331558,-0.0752477,-6.7618139 C01 [X(C19H24N2O4)] -0.0018699 0.9249695 0.458695 @ -0.000013182 -0.000029665 0.000038650 0.000013075 -0.000029123 0.000026167 0.000035185 0.000009452 -0.000058940 -0.000049785 0.000011734 -0.000036679 -0.000002011 -0.000029797 0.000042560 0.000007640 -0.000040128 0.000010229 -0.000015998 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0.000014680 -0.000006560 -0.000002304 0.000010893 -0.000002702 -0.000005438 -0.000003078 -0.000002590 0.000008618 -0.000001659 -0.000004587 -0.000002261 0.000006838 0.000011714 0.000005172 -0.000002497 0.000006533 0.000001960 0.000002257 0.000006131 0.000001427 -0.000008886 0.000012879 0.000004981 -0.000004699 -0.000008193 -0.000014750 -0.000001593 -0.000008920 0.000022197 0.000003138 0.000012268 0.000014612 -0.000001430 0.000003243 0.000006200 0.000000604 0.000009736 0.000003367 -0.000005267 0.000012755 0.000012168 -0.000002189 0.000011738 0.000001631 0.000000758 0.000002991 0.000004693 320.21429999999975 AuxInfo=1/0/N:24,25,17,18,22,23,15,16,19,20,11,12,10,21,8,9,7,13,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)(22,23)(24,25)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,22.1,23.1/rA:49OOO1O1NNCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s5s8;s5s9;s1s3s8;s2s4s9;s10;s10;s11;s12;s15;s16;s6s19s20;s1;s2;s22;s23;s7;s5;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s22;s23;s23;s6;s6;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000210878 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:24,25,17,18,22,23,15,16,19,20,11,12,10,21,8,9,7,13,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)(22,23)(24,25)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,22.1,23.1/rA:49OOO1O1NNCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s5s8;s5s9;s1s3s8;s2s4s9;s10;s10;s11;s12;s15;s16;s6s19s20;s1;s2;s22;s23;s7;s5;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s22;s23;s23;s6;s6;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16965.inp" -scrdir="/scratch/" chk=000210878-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 000210878 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000304 0.000056 0.058776 0.024697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.814249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2283.7083291329 298 696 298 92 92 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:24,25,17,18,22,23,15,16,19,20,11,12,10,21,8,9,7,13,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)(22,23)(24,25)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,22.1,23.1/rA:49OOO1O1NNCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s5s8;s5s9;s1s3s8;s2s4s9;s10;s10;s11;s12;s15;s16;s6s19s20;s1;s2;s22;s23;s7;s5;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s22;s23;s23;s6;s6;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.581136 0.000000 2.328348 6.271929 0.000000 6.271960 2.328327 7.403434 0.000000 4.758672 4.758657 4.381923 4.382395 0.000000 6.572936 6.571315 7.586211 7.586772 7.380011 0.000000 2.714713 2.714019 3.799299 3.799143 2.839939 5.813310 0.000000 2.375353 4.159069 2.469854 4.993927 2.394940 6.527087 1.539357 0.000000 4.159255 2.375208 4.993764 2.469982 2.394978 6.527669 1.539285 2.544494 0.000000 3.210768 3.209067 4.391047 4.390747 3.707777 4.271640 1.541692 2.538741 2.538833 0.000000 3.672792 4.988070 2.984269 5.226715 1.404492 7.196627 2.538786 1.383645 2.870841 3.443589 0.000000 4.988087 3.672844 5.226306 2.984727 1.404504 7.197389 2.538772 2.870794 1.383677 3.443808 2.486574 0.000000 1.409215 5.017367 1.266272 6.251252 3.762676 6.834720 2.589016 1.476154 3.880535 3.275836 2.491096 4.334942 0.000000 5.017482 1.409155 6.251241 1.266275 3.762909 6.834804 2.588765 3.880601 1.476208 3.275317 4.335167 2.491345 5.061791 0.000000 3.358821 3.363067 5.038487 5.044723 5.093808 3.739943 2.573261 3.620138 3.623426 1.416565 4.726967 4.729569 3.934642 3.939912 0.000000 4.289011 4.282667 4.906784 4.900153 3.644313 3.739444 2.584212 3.155625 3.152346 1.418727 3.583036 3.580444 4.012034 4.006145 2.425588 0.000000 4.465627 6.479328 2.920386 6.644478 2.441840 8.158313 3.988828 2.603589 4.361139 4.766344 1.512835 3.774991 3.078894 5.816586 5.994491 4.723099 0.000000 6.479214 4.465934 6.643921 2.921133 2.441815 8.159636 3.988815 4.361062 2.603635 4.766662 3.774958 1.512825 5.816261 3.079290 5.998479 4.719304 4.810545 0.000000 4.489601 4.492374 6.006199 6.011707 6.123435 2.456091 3.878579 4.806841 4.809550 2.466891 5.798295 5.800675 5.040426 5.044665 1.408604 2.814474 6.965507 6.969361 0.000000 5.227296 5.221772 5.894410 5.889216 4.971048 2.455447 3.884989 4.463471 4.461423 2.467103 4.901257 4.899686 5.100763 5.096290 2.813337 1.407926 5.896045 5.893532 2.446769 0.000000 5.330331 5.328646 6.403233 6.403605 6.092311 1.398731 4.414581 5.171602 5.172107 2.872909 5.890597 5.891262 5.559913 5.559876 2.458561 2.458970 6.941712 6.942824 1.424816 1.425078 0.000000 1.489684 5.848180 2.727239 7.689062 6.138843 7.227340 4.193658 3.753249 5.643652 4.497182 4.938914 6.461598 2.460439 6.433600 4.348587 5.504325 5.444964 7.951815 5.241454 6.241121 6.142652 0.000000 5.848127 1.489693 7.689211 2.727348 6.139017 7.223358 4.192808 5.643531 3.753165 4.494479 6.461765 4.939165 6.433571 2.460441 4.352397 5.495793 7.952226 5.445651 5.243540 6.232728 6.138846 6.981179 0.000000 2.486820 6.639405 3.299025 8.493317 6.791312 6.498117 4.865171 4.460323 6.399081 4.694550 5.579571 7.190741 3.220567 7.228476 4.358088 5.457039 5.994677 8.702942 4.864147 5.876573 5.620926 1.532410 7.752026 0.000000 6.638122 2.486523 8.491318 3.300119 6.789765 6.491583 4.862832 6.397011 4.459319 4.689886 7.188818 5.578742 7.226560 3.220545 4.361354 5.445029 8.700995 5.994858 4.865647 5.864275 5.614560 7.751289 1.532403 8.270798 0.000000 2.327892 2.327890 3.970769 3.970793 3.759311 6.216898 1.100214 2.153515 2.153574 2.137480 3.347263 3.347274 2.712234 2.712311 2.591067 3.448101 4.710148 4.710171 3.998598 4.604577 4.844647 3.721605 3.721625 4.589228 4.588126 0.000000 5.671544 5.671568 4.994092 4.994607 1.021306 8.062882 3.859228 3.304155 3.304165 4.641985 2.080554 2.080520 4.565895 4.566132 6.047175 4.381815 2.523753 2.523646 7.003272 5.614002 6.838413 6.998064 6.998338 7.619396 7.617923 4.775588 0.000000 3.051083 3.061383 5.100290 5.111311 5.540401 4.623894 2.756286 3.836958 3.842255 2.167372 5.095046 5.099031 3.956079 3.965715 1.095986 3.418131 6.376197 6.382377 2.171111 3.909322 3.449201 3.921937 3.933153 4.149851 4.161559 2.312126 6.542273 0.000000 4.702584 4.693304 4.878149 4.865921 2.865067 4.614008 2.791718 3.035708 3.029128 2.180901 3.018623 3.012398 4.106360 4.096078 3.425230 1.096726 4.057824 4.048865 3.911109 2.161149 3.443736 5.984567 5.972696 6.044734 6.028896 3.833210 3.453607 4.331313 0.000000 5.326432 7.078372 3.771103 7.024999 2.660527 8.126008 4.598866 3.366302 4.837793 5.139453 2.163044 4.059101 3.952800 6.296118 6.427059 4.782434 1.107878 4.904157 7.247241 5.823837 7.003199 6.308069 8.538811 6.671324 9.149657 5.461107 2.425143 6.960727 3.957131 0.000000 5.039058 6.857068 3.485332 6.862541 2.800098 9.187565 4.587786 3.254920 4.754262 5.587931 2.167126 4.053472 3.703014 6.132341 6.815537 5.658230 1.107640 4.891590 7.881735 6.895546 7.936019 5.977163 8.288089 6.712636 9.170105 5.195523 2.686996 7.091302 4.968366 1.789136 0.000000 4.070135 6.880504 2.113489 7.362383 3.373572 8.136703 4.271457 2.756549 4.969078 4.934330 2.158152 4.621845 2.670525 6.413818 6.001925 4.979802 1.097546 5.789627 6.924054 6.050639 6.963019 4.803487 8.365100 5.254677 9.118914 4.860729 3.590271 6.329431 4.489253 1.800226 1.786026 0.000000 7.078682 5.325025 7.025424 3.769919 2.661575 8.125610 4.598437 4.838152 3.365640 5.138754 4.060052 2.163077 6.296465 3.951611 6.429521 4.777600 4.905705 1.107890 7.249422 5.819898 7.002716 8.539142 6.306417 9.152279 6.668368 5.460705 2.426867 6.965228 3.947203 4.746020 5.060606 5.926908 0.000000 6.880086 4.069833 7.361628 2.113416 3.373650 8.140055 4.271345 4.968824 2.756301 4.935357 4.621742 2.158073 6.413257 2.670253 6.008002 4.975977 5.789557 1.097549 6.930353 6.048716 6.965885 8.364415 4.803437 9.121151 5.255527 4.860278 3.590391 6.338246 4.479273 5.925845 5.906327 6.717485 1.800122 0.000000 6.856711 5.041833 6.861055 3.488806 2.798808 9.188667 4.588220 4.753847 3.255918 5.588441 4.052426 2.167084 6.131471 3.705633 6.819540 5.654814 4.890007 1.107638 7.885490 6.893095 7.936991 8.287007 5.981225 9.170962 6.716051 5.196430 2.684793 7.097635 4.960440 5.056628 4.717355 5.905368 1.789107 1.786249 0.000000 5.008464 5.013899 6.708267 6.716842 7.155502 2.695199 4.749775 5.699659 5.703473 3.456767 6.781036 6.784342 5.769219 5.775829 2.176919 3.912205 7.937168 7.942656 1.097751 3.444149 2.185760 5.532398 5.538266 5.052661 5.059479 4.672209 8.059137 2.501220 5.008857 8.267951 8.837872 7.824731 8.271611 7.833293 8.843299 0.000000 6.152068 6.144579 6.529786 6.521297 5.333902 2.693315 4.759554 5.179326 5.175934 3.457332 5.376296 5.373374 5.863273 5.856412 3.911034 2.176047 6.206612 6.201725 3.443797 1.097715 2.185522 7.144442 7.133269 6.699754 6.683833 5.577981 5.809995 5.007015 2.485227 5.937008 7.223340 6.407927 5.930533 6.403092 7.218557 4.355104 0.000000 2.051376 5.702364 3.722523 7.720175 6.763223 7.580777 4.552527 4.403846 5.925907 4.892145 5.671886 6.894526 3.289098 6.488074 4.520279 6.059673 6.318289 8.345338 5.429068 6.774621 6.516548 1.102478 6.660006 2.197743 7.479143 3.839770 7.672992 3.846254 6.631819 7.226271 6.775762 5.761917 9.029670 8.642717 8.664798 5.556527 7.752892 0.000000 2.120957 6.557594 2.396886 8.244005 6.286606 8.156641 4.754554 4.005332 6.117731 5.263122 4.996218 6.771909 2.583730 7.015427 5.312090 6.187434 5.230930 8.233429 6.247917 7.012924 7.056590 1.104332 7.739363 2.188371 8.619759 4.353428 7.054214 4.932315 6.513585 6.147967 5.627348 4.480258 8.813498 8.747312 8.445407 6.599828 7.849831 1.810423 0.000000 6.558089 2.120989 8.245184 2.396339 6.287663 8.152788 4.754303 6.118543 4.005621 5.260937 6.773144 4.997022 7.016290 2.583619 5.316240 6.178976 8.235118 5.231998 6.250363 7.004537 7.053053 7.739641 1.104329 8.620817 2.188444 4.353948 7.055419 4.943312 6.501227 8.814026 8.448084 8.749477 6.146699 4.479786 5.632452 6.605947 7.838236 7.431007 8.405506 0.000000 5.702558 2.051456 7.720921 3.722298 6.763755 7.576739 4.552036 5.926239 4.403947 4.889805 6.895163 5.672322 6.488523 3.289046 4.523142 6.052620 8.346289 6.318990 5.430263 6.767389 6.512808 6.660145 1.102471 7.479555 2.197769 3.840048 7.673631 3.856025 6.622280 9.030035 8.666050 8.644164 7.224965 5.761537 6.779761 5.560984 7.743395 6.179638 7.431111 1.810437 0.000000 7.281199 7.277230 8.061612 8.058830 7.623246 1.015328 6.394309 7.008673 7.007921 4.870279 7.515516 7.515095 7.386808 7.384360 4.561902 4.071274 8.381213 8.380503 3.378156 2.672184 2.107771 7.967254 7.960004 7.198263 7.187354 6.921484 8.203816 5.516303 4.771301 8.214381 9.430987 8.397391 8.211948 8.398113 9.430082 3.707392 2.477226 8.405797 8.839046 8.831630 8.399063 0.000000 6.922044 6.922395 8.120677 8.123879 8.199825 1.015310 6.392247 7.169329 7.170943 4.870827 7.958233 7.959889 7.357779 7.359884 4.072931 4.562091 8.947508 8.950382 2.673405 3.377748 2.107751 7.436570 7.435255 6.638378 6.635601 6.648390 8.933493 4.785677 5.508570 8.985836 9.967047 8.865748 8.986901 8.871185 9.969711 2.479964 3.705558 7.678632 8.420569 8.419465 7.676740 1.743822 0.000000 3.440964 7.569046 4.109057 9.504834 7.854076 7.254210 5.931703 5.513029 7.459364 5.767891 6.609251 8.267810 4.202852 8.239388 5.319723 6.530633 6.921637 9.779815 5.716212 6.866126 6.501110 2.173279 8.601061 1.106420 9.125159 5.576084 8.666068 5.024185 7.135846 7.608429 7.587150 6.103124 10.245404 10.193381 10.217252 5.747777 7.667588 2.533997 2.559107 9.483405 8.229356 7.962037 7.285909 0.000000 2.799822 7.038337 2.832570 8.684682 6.458201 6.412767 4.924536 4.269928 6.434184 4.707388 5.193093 7.043306 3.036239 7.436394 4.620762 5.219032 5.404801 8.544675 5.063498 5.618809 5.558261 2.179544 8.263696 1.102591 8.745325 4.885237 7.195316 4.653117 5.675910 5.971927 6.192544 4.585204 8.880534 9.065809 9.017041 5.411225 6.312023 3.108363 2.504377 9.098223 8.118085 6.985933 6.676676 1.790978 0.000000 2.708775 6.201868 3.975711 8.131438 6.851458 5.570502 4.661446 4.580199 6.186521 4.200736 5.778407 7.091699 3.602927 6.883344 3.600561 4.968464 6.401143 8.583359 3.922160 5.215570 4.756783 2.183243 7.224234 1.103770 7.575970 4.382198 7.730929 3.420944 5.715366 7.006925 7.199909 5.787667 9.018906 8.897275 9.160677 4.002544 6.087525 2.558094 3.104517 8.169368 6.965511 6.334671 5.630890 1.794157 1.793233 0.000000 7.567993 3.440774 9.503235 4.109894 7.852799 7.246247 5.929578 7.457622 5.512185 5.763157 8.266238 6.608607 8.237814 4.202803 5.322544 6.518290 9.778278 6.921950 5.717047 6.852933 6.493750 8.600510 2.173297 9.124987 1.106414 5.575254 8.664865 5.035519 7.119580 10.243003 10.216955 10.191615 7.605410 6.103843 7.591133 5.754143 7.650299 8.229185 9.482703 2.559203 2.534145 7.949263 7.281837 9.919575 9.668232 8.401852 0.000000 6.199746 2.708360 8.128103 3.976982 6.848977 5.563545 4.658362 6.183302 4.578778 4.195328 7.088562 5.777010 6.880244 3.602896 3.602935 4.956416 8.579975 6.400933 3.922961 5.203085 4.749730 7.222973 2.183181 7.575403 1.103763 4.380375 7.728496 3.431983 5.700336 9.015270 9.158148 8.893309 7.003695 5.788718 7.202315 4.009209 6.072018 6.964866 8.167788 3.104523 2.558015 6.323729 5.627714 8.401695 8.063130 6.791694 1.794203 0.000000 7.036756 2.799368 8.682032 2.834121 6.456024 6.406265 4.921774 6.431544 4.268526 4.702384 7.040710 5.191804 7.433946 3.036114 4.624461 5.205438 8.541990 5.404741 5.065658 5.605129 5.551818 8.262721 2.179522 8.745446 1.102600 4.883833 7.193190 4.664812 5.657437 8.876973 9.015817 9.062662 5.968333 4.586460 6.195685 5.418891 6.293920 8.117430 9.096726 2.504462 3.108371 6.974348 6.674486 9.668559 9.100217 8.064060 1.790971 1.793228 0.000000 C19H24N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:24,25,17,18,22,23,15,16,19,20,11,12,10,21,8,9,7,13,14,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)(22,23)(24,25)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,22.1,23.1/rA:49OOO1O1NNCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s5s8;s5s9;s1s3s8;s2s4s9;s10;s10;s11;s12;s15;s16;s6s19s20;s1;s2;s22;s23;s7;s5;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s22;s22;s23;s23;s6;s6;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2182922 0.1898673 0.1469997 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= 19701 NPrTT= 100278 LenC2= 17237 LenP2D= 53160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.83D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 287 289 289 291 291 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1146.83964205644 -1147.00384253515 -0.164200478708 -1147.06124199405 -0.057399458896 -1146.40441201666 0.656829977383 -1147.33129857919 -0.926886562530 -1147.36151376281 -0.030215183617 -1147.37623471247 -0.014720949661 -1147.37797847127 -0.001743758800 -1147.37801107986 -0.000032608585 -1147.37802695340 -0.000015873539 -1147.37805181330 -0.000024859908 -1147.37805625427 -0.000004440967 -1147.37805368316 0.000002571107 -1147.37805668483 -0.000003001667 -1147.37805681560 -0.000000130770 -1147.37805681927 -0.000000003666 -1147.37805681978 -0.000000000518 -1147.37805681977 0.000000000013 -1147.37805681987 -0.000000000100 -1147.37805682 19 1.141744853637e+03 -7.245854360571e+03 2.673023120981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 402653184 MDV= 402469795 LenX= 402469795 LenY= 402380550 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652392 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 6.51D+02 1.64D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 2.27D+02 3.80D+00. 147 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 7.18D-01 7.89D-02. 147 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 2.21D-04 1.91D-03. 93 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 2.68D-08 1.44D-05. 9 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 3.74D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 3.25D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 693 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.087 -0.038 287.532 0.100 -23.811 220.322 417.183 -0.211 532.796 0.309 -87.171 443.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10827.800S 2017-11-20T13:59:02.000+01:00 -18.78319 -18.78317 -18.73582 -18.73582 -14.04626 -13.99986 -10.00983 -10.00983 -9.96158 -9.96156 -9.94108 -9.94105 -9.93934 -9.90915 -9.90913 -9.90431 -9.89458 -9.89456 -9.88831 -9.88712 -9.88655 -9.88597 -9.88549 -9.87966 -9.87963 -0.98241 -0.98216 -0.90394 -0.90355 -0.89509 -0.83056 -0.75923 -0.74248 -0.73097 -0.68991 -0.68148 -0.66561 -0.65905 -0.64533 -0.64422 -0.59318 -0.58342 -0.58261 -0.55355 -0.54292 -0.53350 -0.51715 -0.48718 -0.47393 -0.46484 -0.46324 -0.43917 -0.43203 -0.42091 -0.41711 -0.41442 -0.40234 -0.39943 -0.39265 -0.38317 -0.38310 -0.37917 -0.37682 -0.37500 -0.37123 -0.36793 -0.35734 -0.35132 -0.34253 -0.34161 -0.33955 -0.33544 -0.33168 -0.32533 -0.32102 -0.31722 -0.31601 -0.30904 -0.30642 -0.29977 -0.28376 -0.27949 -0.26936 -0.25378 -0.23571 -0.23514 -0.22645 -0.21081 -0.20745 -0.20388 -0.17433 -0.15878 -0.07874 -0.03892 -0.01968 -0.00284 0.04260 0.04719 0.04807 0.06373 0.07289 0.07393 0.09583 0.10066 0.10103 0.10591 0.10664 0.10994 0.11496 0.11886 0.12165 0.12936 0.14387 0.15103 0.15218 0.15669 0.15907 0.16191 0.16367 0.16756 0.16983 0.17348 0.17421 0.17664 0.17693 0.18168 0.18412 0.18886 0.20097 0.20302 0.20648 0.21115 0.21352 0.21840 0.22275 0.22903 0.23384 0.23991 0.24643 0.25469 0.25746 0.26123 0.26314 0.26603 0.27257 0.27472 0.27971 0.28585 0.28915 0.28992 0.30274 0.31071 0.31080 0.31238 0.32285 0.32312 0.32986 0.33307 0.33493 0.34316 0.34324 0.34941 0.36082 0.36903 0.37172 0.37727 0.39072 0.39295 0.39618 0.40193 0.41201 0.42189 0.42213 0.42879 0.42919 0.43593 0.44282 0.44637 0.45625 0.46120 0.46844 0.46953 0.47239 0.48536 0.49747 0.50529 0.50539 0.50760 0.51319 0.51422 0.52562 0.53073 0.55989 0.57225 0.57496 0.57803 0.58210 0.58359 0.61431 0.63235 0.64787 0.67831 0.68261 0.68796 0.70067 0.71009 0.72912 0.73198 0.75654 0.76697 0.77304 0.78636 0.80977 0.82057 0.82156 0.84096 0.84354 0.85069 0.88168 0.88687 0.90203 0.90849 0.91140 0.91185 0.92185 0.92422 0.92870 0.94159 0.94922 0.95680 0.97447 0.99181 0.99300 1.00303 1.03116 1.04021 1.05926 1.05933 1.06828 1.07914 1.08031 1.08996 1.09416 1.10400 1.10947 1.11370 1.12156 1.13756 1.14639 1.15567 1.16058 1.16398 1.18292 1.19707 1.21066 1.24622 1.25077 1.26388 1.31320 1.31733 1.31919 1.32282 1.33134 1.37387 1.42784 1.44765 1.48091 1.51618 1.60760 1.70862 1.71327 1.78211 1.81192 22.30723 22.43004 22.44594 22.50888 22.51034 22.57408 22.59607 22.59995 22.60380 22.62805 22.63281 22.63371 22.64169 22.69387 22.74075 22.74644 22.75582 22.75927 22.81623 31.50135 31.51400 41.54375 41.54587 41.58479 41.58562 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.289340 -0.289211 -0.292744 -0.292755 -0.403113 -0.699754 -0.391029 0.129077 0.128577 0.567155 0.191365 0.191265 0.110100 0.110014 -0.426004 -0.384331 -0.818452 -0.818670 -0.435633 -0.428603 0.498532 -0.253453 -0.253422 -0.670211 -0.670193 0.286544 0.303773 0.224072 0.224507 0.216572 0.237765 0.322017 0.216743 0.322107 0.237668 0.211714 0.208777 0.213502 0.231662 0.231700 0.213506 0.301049 0.300834 0.208602 0.251394 0.233177 0.208567 0.233301 0.251280 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 20 21 22 23 24 25 O O O O N N C C C C C C C C C C C C C C C C C C C -0.289340 -0.289211 -0.292744 -0.292755 -0.099340 -0.097871 -0.104485 0.129077 0.128577 0.567155 0.191365 0.191265 0.110100 0.110014 -0.201932 -0.159824 -0.042098 -0.042153 -0.223919 -0.219826 0.498532 0.191711 0.191783 0.022963 0.022956 0.00000 1.03065797e-03 6.07800054e-01 8.33955046e-01 2.43086530e+02 -3.81597555e-02 2.87531849e+02 9.98685655e-02 -2.38108952e+01 2.20322459e+02 -14.2646 -6.0325 -5.7330 -0.0007 -0.0006 -0.0005 9.3329 21.5474 26.6479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.6478 21.5428 26.6402 29.6833 32.5727 41.0272 43.3224 60.6760 65.7233 77.5910 87.1855 100.4457 101.1925 114.0264 138.1792 166.7337 186.4091 197.1137 207.2104 221.7495 272.1069 287.5151 306.3372 325.1930 327.8264 337.3200 341.6071 343.7271 366.0197 372.0145 383.5830 384.0594 390.7160 406.0714 422.9922 457.1327 522.9120 533.9693 538.9314 565.5552 566.9097 586.5911 622.5784 634.7452 663.3079 702.9123 722.0947 722.4965 737.5213 758.3314 781.3194 803.9097 811.4588 813.6049 814.6422 829.0835 836.4025 838.7977 844.6491 938.4056 950.7369 953.6145 968.9885 999.2385 1001.5564 1015.7656 1026.1475 1036.2390 1046.5196 1049.4355 1050.6220 1091.1363 1094.7434 1100.3869 1119.5503 1131.6228 1150.4251 1153.4356 1186.0041 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