Gaussian 09 GINC-KIMIK2068 CBGUSER 000238908 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 339.03976099999977 0 1 AuxInfo=1/0/N:13,14,11,12,18,19,16,17,9,10,20,7,8,15,1,5,6,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,14.3,18.1,20.4/rA:40BrP4OO1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s5s7;s6s8;s7;s8;s11;s12;s3;s15;s15;s16;s17;s1s18s19;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17176.inp" -scrdir="/scratch/" chk=000238908.chk nprocshared=4 mem=3GB #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 000238908 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 79 31 16 16 14 14 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 78.9183361 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 2 2 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 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 1 2 2 2 2 3 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 3 4 5 6 15 7 9 8 10 9 11 21 10 12 22 23 24 25 26 13 27 28 14 29 30 31 32 33 34 35 36 16 17 18 37 19 38 20 39 20 40 1.9098 1.6931 1.4824 1.7468 1.735 1.3853 1.5034 1.4948 1.5016 1.494 1.5208 1.5159 1.1074 1.5224 1.516 1.105 1.0937 1.0966 1.0949 1.0959 1.5254 1.1089 1.1112 1.5253 1.1088 1.1113 1.096 1.0995 1.096 1.0957 1.0999 1.0958 1.4031 1.4045 1.3962 1.0953 1.3947 1.0887 1.3982 1.0921 1.3991 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 2 2 5 5 9 9 11 6 6 10 10 12 5 5 7 7 23 6 6 8 8 25 7 7 7 13 13 27 8 8 8 14 14 29 11 11 11 31 31 32 12 12 12 34 34 35 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 2 2 2 2 2 3 5 5 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 6 5 6 6 15 7 9 8 10 11 21 11 21 21 12 22 12 22 22 23 24 23 24 24 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 18 19 19 112.7079 101.4865 101.2423 116.6569 116.7369 105.8861 116.1858 118.7386 120.7924 121.504 122.6708 115.5437 119.7147 121.0326 118.4896 112.855 115.4774 119.9729 121.0691 118.3067 112.8638 122.422 114.2184 120.9162 120.506 110.6087 121.9517 114.4392 120.4421 120.6141 111.0336 111.0946 108.961 110.4142 110.5345 109.6121 106.1048 110.9492 109.0542 110.3872 110.6231 109.6163 106.0991 112.1311 111.294 111.2507 107.2839 107.455 107.1743 112.1667 111.0962 111.2646 107.2396 107.5474 107.2849 121.8812 115.7398 122.2336 118.458 121.0074 120.5338 118.7169 119.6999 121.5826 119.5289 119.6678 120.8032 119.2832 119.9275 120.789 119.1486 119.0733 121.7779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 2 2 11 11 21 21 5 5 5 9 9 9 21 21 21 12 12 22 22 6 6 6 10 10 10 22 22 22 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 3 3 17 17 3 3 16 16 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 15 15 7 7 9 9 8 8 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 15 15 15 7 9 7 9 7 9 8 10 8 10 8 10 16 17 11 21 23 24 12 22 25 26 23 24 23 24 13 27 28 13 27 28 13 27 28 25 26 25 26 14 29 30 14 29 30 14 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 1 19 1 19 1 18 1 18 -60.3165 65.2271 174.2034 -122.1037 166.4207 0.7697 -70.7059 132.5487 61.0731 46.4479 -27.2562 -76.2928 -149.997 151.9733 78.2691 61.1624 -123.1296 136.3318 -3.8796 -1.5289 -139.5098 134.9426 -5.5594 1.6943 -136.7291 -144.852 1.1481 2.5263 148.5265 -94.5359 143.4539 27.2967 -162.5747 75.4151 -40.7421 48.3676 -73.6426 170.2002 -145.3993 0.8519 1.7125 147.9637 -95.8037 142.1069 25.9176 -163.7824 74.1282 -42.0611 47.4717 -74.6177 169.193 -60.458 59.7242 179.1709 60.6322 -179.1856 -59.7389 177.243 -62.5748 56.8719 -63.2399 56.7725 176.2363 57.9304 177.9428 -62.5933 174.5889 -65.3987 54.0651 175.6104 -4.7037 0.1815 179.8674 -175.6164 4.6501 0.075 -179.6585 -0.1267 179.9908 -179.8141 0.3034 -0.3808 179.8517 179.3475 -0.42 179.6725 -0.1842 -0.4464 179.6969 -179.4131 0.4437 0.3524 -179.7908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13366 NPrTT= 65805 LenC2= 12055 LenP2D= 37362. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 7.09D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00279 0.00309 0.00404 0.00438 0.00558 0.01119 0.01631 0.01974 0.02046 0.02087 0.02100 0.02114 0.02124 0.02131 0.02145 0.02160 0.02265 0.02452 0.02620 0.02867 0.03573 0.03692 0.03752 0.03928 0.04115 0.04198 0.04569 0.04922 0.04951 0.05248 0.05551 0.05586 0.05615 0.05671 0.08218 0.08265 0.08406 0.11183 0.11420 0.11557 0.11680 0.11982 0.12116 0.12217 0.12327 0.12642 0.13946 0.14835 0.15718 0.15813 0.15957 0.15990 0.15998 0.16006 0.16030 0.16075 0.16091 0.16144 0.16224 0.17893 0.17974 0.18310 0.18667 0.19269 0.21952 0.22032 0.22262 0.22927 0.24124 0.24999 0.25160 0.25628 0.26976 0.27779 0.28366 0.28867 0.29236 0.29838 0.30759 0.30833 0.31565 0.31941 0.32351 0.32469 0.32723 0.32783 0.32877 0.33036 0.33186 0.33205 0.33716 0.34001 0.34072 0.34132 0.34156 0.34168 0.34235 0.34247 0.34328 0.34539 0.34631 0.34684 0.35000 0.35687 0.38648 0.41832 0.42904 0.45531 0.45790 0.46626 0.47317 0.55000 0.63517 RFO step: Lambda=-4.14487149D-08. 1 2 0.00085311 0.00000032 0.00000015 0.00000005 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 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 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 3.71697 3.36503 3.02158 3.36115 3.29062 2.67238 2.89569 2.88812 2.86457 2.85449 2.86010 2.86995 2.07983 2.87733 2.86902 2.07916 2.07338 2.06815 2.07013 2.06925 2.91816 2.09533 2.09046 2.91937 2.09511 2.09023 2.08981 2.08704 2.08761 2.09004 2.08713 2.08752 2.67643 2.67208 2.67129 2.06788 2.66717 2.06725 2.66316 2.06698 2.66591 2.06670 2.00098 1.76514 1.79303 2.06466 2.01315 1.78788 2.19482 2.05654 2.02809 2.14684 2.15929 2.00769 2.02230 2.14321 2.01282 2.01998 2.02069 2.01507 2.15243 2.00820 2.01735 2.05044 1.97504 2.05414 2.09144 2.02785 2.05413 1.98204 2.05772 2.08924 2.02458 1.95956 1.88907 1.89892 1.92501 1.91824 1.87057 1.95104 1.89256 1.90029 1.92586 1.92000 1.87207 1.94524 1.92309 1.93794 1.88248 1.88329 1.88984 1.94191 1.92746 1.93841 1.88135 1.88223 1.89046 2.15543 2.01845 2.10861 2.08017 2.09710 2.10592 2.09246 2.08255 2.10817 2.08885 2.08981 2.10451 2.07866 2.09733 2.10718 2.08413 2.08148 2.11757 -0.53865 1.70328 -2.73621 -1.48045 -2.65696 0.71978 -0.45673 2.95497 1.77846 0.76802 -0.52484 -1.42165 -2.71451 2.59416 1.30131 0.49258 -2.68918 2.43610 0.00343 0.00553 -2.43409 2.30040 -0.13528 0.07145 -2.37662 -2.62208 0.01517 0.01716 2.65441 -1.38021 2.77404 0.74698 -2.59241 1.56184 -0.46522 1.05342 -1.07551 -3.10258 -2.61592 0.01641 0.02658 2.65891 -1.40558 2.75071 0.71923 -2.61388 1.54241 -0.48908 1.02917 -1.09773 -3.12921 -1.03589 1.05334 -3.13611 1.07245 -3.12151 -1.02777 3.13115 -1.06281 1.03093 -1.06236 1.02618 3.12387 1.04527 3.13380 -1.05169 3.10742 -1.08723 1.01046 3.10669 -0.03474 0.00725 -3.13418 -3.10162 0.03759 0.00098 3.14019 -0.00824 3.14069 3.13319 -0.00108 -0.00811 3.13882 3.13591 -0.00035 -3.13899 0.00109 -0.00479 3.13530 -3.13596 0.00714 0.00027 -3.13982 0.00000 0.00003 0.00000 -0.00004 -0.00003 0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00020 0.00006 -0.00025 -0.00005 0.00001 -0.00011 -0.00011 0.00006 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00008 0.00002 0.00004 0.00001 -0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00011 0.00001 0.00001 -0.00008 -0.00003 -0.00008 0.00033 0.00008 0.00005 0.00017 0.00003 -0.00003 -0.00004 -0.00010 0.00011 0.00011 -0.00015 0.00014 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0.00020 0.00025 0.00023 0.00019 0.00023 -0.00005 0.00007 0.00007 0.00019 0.00008 0.00000 -0.00004 -0.00012 -0.00002 -0.00004 -0.00014 -0.00016 -0.00005 -0.00004 0.00003 0.00004 -0.00009 -0.00007 -0.00007 -0.00005 0.00013 0.00010 0.00011 0.00009 -0.00001 -0.00005 -0.00002 -0.00006 -0.00011 -0.00001 -0.00005 -0.00005 -0.00006 -0.00014 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00007 0.00001 0.00019 0.00029 -0.00001 -0.00004 0.00000 0.00005 -0.00001 0.00004 0.00004 0.00002 -0.00005 0.00000 -0.00010 0.00003 0.00002 0.00008 -0.00003 0.00008 0.00004 0.00005 -0.00001 -0.00009 -0.00002 0.00008 -0.00001 0.00000 0.00000 -0.00004 -0.00007 0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00010 0.00002 -0.00006 -0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00005 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00081 -0.00079 -0.00081 0.00041 0.00035 0.00043 0.00037 0.00043 0.00037 0.00057 0.00028 0.00056 0.00027 0.00057 0.00027 -0.00010 -0.00027 0.00001 0.00009 0.00003 0.00017 -0.00032 -0.00041 0.00013 0.00013 -0.00015 -0.00001 -0.00006 0.00009 -0.00033 -0.00036 -0.00035 -0.00031 -0.00034 -0.00033 -0.00042 -0.00045 -0.00044 0.00009 -0.00004 0.00002 -0.00011 -0.00024 -0.00025 -0.00027 -0.00021 -0.00022 -0.00024 -0.00013 -0.00014 -0.00016 -0.00034 -0.00034 -0.00029 -0.00027 -0.00026 -0.00021 -0.00032 -0.00032 -0.00027 -0.00023 -0.00022 -0.00023 -0.00020 -0.00020 -0.00021 -0.00020 -0.00019 -0.00020 -0.00013 -0.00006 0.00004 0.00011 0.00007 0.00013 -0.00008 -0.00003 0.00000 0.00007 -0.00007 0.00000 0.00008 0.00004 0.00003 -0.00001 0.00008 0.00000 0.00000 -0.00007 -0.00012 -0.00004 -0.00008 0.00000 0.00002 0.00014 0.00004 -0.00032 -0.00016 0.00000 -0.00016 -0.00016 0.00000 -0.00014 0.00006 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00012 0.00001 0.00005 0.00002 -0.00001 0.00001 0.00005 0.00005 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00012 -0.00001 0.00001 -0.00007 -0.00005 -0.00009 0.00040 0.00010 0.00024 0.00047 0.00002 -0.00008 -0.00004 -0.00005 0.00010 0.00015 -0.00011 0.00017 -0.00018 0.00001 -0.00009 0.00003 0.00005 0.00001 0.00001 0.00011 0.00004 0.00000 -0.00005 -0.00005 0.00019 -0.00002 -0.00009 -0.00001 0.00000 -0.00009 -0.00008 0.00008 -0.00001 0.00004 -0.00001 -0.00002 0.00005 0.00017 -0.00003 -0.00008 -0.00006 -0.00006 0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00124 -0.00113 -0.00115 0.00054 0.00028 0.00066 0.00039 0.00054 0.00027 0.00064 0.00025 0.00068 0.00029 0.00075 0.00036 0.00035 0.00006 0.00010 0.00000 0.00039 0.00046 -0.00063 -0.00070 0.00019 0.00008 -0.00013 0.00001 -0.00007 0.00007 -0.00056 -0.00065 -0.00050 -0.00050 -0.00060 -0.00044 -0.00053 -0.00062 -0.00047 0.00023 0.00000 0.00021 -0.00001 -0.00039 -0.00044 -0.00045 -0.00044 -0.00049 -0.00050 -0.00037 -0.00042 -0.00043 0.00015 0.00019 0.00021 0.00025 0.00029 0.00030 0.00013 0.00018 0.00019 -0.00003 -0.00007 -0.00003 0.00005 0.00000 0.00004 0.00004 -0.00001 0.00003 -0.00018 0.00000 0.00011 0.00030 0.00015 0.00013 -0.00012 -0.00014 -0.00002 0.00003 -0.00021 -0.00016 0.00003 0.00001 0.00005 0.00003 -0.00002 -0.00007 -0.00006 -0.00012 0.00001 0.00006 0.00004 0.00009 3.71699 3.36518 3.02162 3.36083 3.29046 2.67237 2.89553 2.88796 2.86457 2.85435 2.86016 2.86994 2.07982 2.87734 2.86899 2.07917 2.07336 2.06815 2.07014 2.06927 2.91804 2.09535 2.09050 2.91939 2.09510 2.09023 2.08986 2.08709 2.08763 2.09005 2.08715 2.08752 2.67642 2.67211 2.67130 2.06789 2.66717 2.06726 2.66318 2.06699 2.66592 2.06670 2.00099 1.76526 1.79301 2.06468 2.01308 1.78783 2.19472 2.05694 2.02819 2.14708 2.15975 2.00771 2.02222 2.14317 2.01277 2.02008 2.02084 2.01496 2.15260 2.00802 2.01736 2.05035 1.97507 2.05419 2.09145 2.02786 2.05424 1.98207 2.05773 2.08918 2.02453 1.95975 1.88905 1.89883 1.92501 1.91823 1.87048 1.95096 1.89263 1.90028 1.92590 1.92000 1.87205 1.94529 1.92325 1.93791 1.88240 1.88323 1.88978 1.94191 1.92745 1.93844 1.88131 1.88222 1.89048 2.15543 2.01844 2.10859 2.08017 2.09713 2.10588 2.09248 2.08255 2.10815 2.08886 2.08977 2.10453 2.07866 2.09732 2.10719 2.08413 2.08150 2.11755 -0.53988 1.70216 -2.73736 -1.47990 -2.65668 0.72044 -0.45634 2.95550 1.77873 0.76866 -0.52459 -1.42097 -2.71422 2.59492 1.30167 0.49292 -2.68911 2.43621 0.00343 0.00592 -2.43363 2.29977 -0.13597 0.07164 -2.37654 -2.62221 0.01518 0.01709 2.65448 -1.38077 2.77339 0.74648 -2.59291 1.56125 -0.46566 1.05289 -1.07614 -3.10304 -2.61569 0.01642 0.02680 2.65890 -1.40596 2.75027 0.71878 -2.61432 1.54192 -0.48958 1.02880 -1.09815 -3.12965 -1.03574 1.05353 -3.13591 1.07269 -3.12122 -1.02747 3.13128 -1.06263 1.03112 -1.06238 1.02611 3.12384 1.04532 3.13380 -1.05165 3.10746 -1.08724 1.01050 3.10650 -0.03473 0.00736 -3.13387 -3.10146 0.03772 0.00086 3.14005 -0.00825 3.14072 3.13298 -0.00123 -0.00807 3.13882 3.13596 -0.00033 -3.13901 0.00103 -0.00486 3.13518 -3.13595 0.00720 0.00031 -3.13973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.003606 0.000853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.192044e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 2 3 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 3 4 5 6 15 7 9 8 10 9 11 21 10 12 22 23 24 25 26 13 27 28 14 29 30 31 32 33 34 35 36 16 17 18 37 19 38 20 39 20 40 1.9669 1.7807 1.599 1.7786 1.7413 1.4142 1.5323 1.5283 1.5159 1.5105 1.5135 1.5187 1.1006 1.5226 1.5182 1.1002 1.0972 1.0944 1.0955 1.095 1.5442 1.1088 1.1062 1.5449 1.1087 1.1061 1.1059 1.1044 1.1047 1.106 1.1045 1.1047 1.4163 1.414 1.4136 1.0943 1.4114 1.0939 1.4093 1.0938 1.4107 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 2 2 5 5 9 9 11 6 6 10 10 12 5 5 7 7 23 6 6 8 8 25 7 7 7 13 13 27 8 8 8 14 14 29 11 11 11 31 31 32 12 12 12 34 34 35 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 2 2 2 2 2 3 5 5 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 5 6 5 6 6 15 7 9 8 10 11 21 11 21 21 12 22 12 22 22 23 24 23 24 24 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 16 17 17 18 37 37 19 38 38 20 39 39 20 40 40 18 19 19 114.6477 101.135 102.7329 118.2966 115.3447 102.4378 125.7537 117.8311 116.201 123.0047 123.718 115.0323 115.869 122.7969 115.3259 115.7362 115.7768 115.4551 123.3251 115.0613 115.5856 117.4815 113.1614 117.6937 119.8307 116.1871 117.6929 113.5624 117.8989 119.7044 115.9998 112.2746 108.2358 108.7999 110.2952 109.9069 107.1756 111.7861 108.4354 108.8787 110.3438 110.0081 107.2618 111.4541 110.1847 111.0358 107.8581 107.9043 108.28 111.263 110.435 111.0629 107.7932 107.8439 108.3153 123.4968 115.6485 120.8142 119.1848 120.1551 120.6601 119.8894 119.3214 120.7891 119.6823 119.7371 120.5793 119.0984 120.1681 120.7328 119.412 119.26 121.3279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 2 2 11 11 21 21 5 5 5 9 9 9 21 21 21 12 12 22 22 6 6 6 10 10 10 22 22 22 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 3 3 17 17 3 3 16 16 15 15 37 37 15 15 38 38 16 16 39 39 17 17 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 15 15 7 7 9 9 8 8 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 15 15 15 7 9 7 9 7 9 8 10 8 10 8 10 16 17 11 21 23 24 12 22 25 26 23 24 23 24 13 27 28 13 27 28 13 27 28 25 26 25 26 14 29 30 14 29 30 14 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 18 37 18 37 19 38 19 38 20 39 20 39 20 40 20 40 1 19 1 19 1 18 1 -30.8622 97.5909 -156.7733 -84.8234 -152.2325 41.2405 -26.1686 169.3073 101.8982 44.004 -30.0713 -81.4546 -155.5299 148.6347 74.5593 28.2227 -154.0784 139.5783 0.1966 0.3166 -139.4631 131.8032 -7.7507 4.094 -136.1704 -150.2341 0.8691 0.9832 152.0864 -79.0803 158.941 42.7988 -148.5342 89.4871 -26.6551 60.3564 -61.6223 -177.7645 -149.8811 0.9403 1.5232 152.3446 -80.5336 157.6041 41.2086 -149.7642 88.3735 -28.022 58.9672 -62.8952 -179.2907 -59.3523 60.3518 -179.686 61.4466 -178.8493 -58.8871 179.4015 -60.8943 59.0678 -60.8685 58.7957 178.9847 59.8895 179.5537 -60.2572 178.042 -62.2937 57.8953 178.0 -1.9904 0.4154 -179.575 -177.7095 2.1537 0.0562 179.9194 -0.4719 179.948 179.5185 -0.0617 -0.4645 179.841 179.6743 -0.0202 -179.851 0.0627 -0.2745 179.6392 -179.6772 0.4089 0.0156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.77244 0.29982 0.76447 0.84382 0.94650 -0.07485 0.18845 -0.12115 1.17434 0.81405 0.75397 0.53234 0.93817 0.78810 0.91257 0.06699 0.22505 0.11884 1.17436 0.81404 0.75508 0.53647 0.91691 0.78630 0.92816 0.05683 0.23051 0.17977 1.17437 0.81406 0.75504 0.51164 0.91438 0.78323 0.93037 -0.08158 0.21171 0.13115 1.17437 0.81408 0.75581 0.50265 0.93512 0.78389 0.91000 0.02629 0.21126 0.03386 1.17445 0.81402 0.74647 0.66289 0.78273 0.84444 0.93635 -0.04093 0.26213 0.07482 0.50721 0.21224 0.51008 0.22702 0.51174 0.23315 0.51373 0.25369 0.50960 0.23006 0.51399 0.25312 0.51100 0.28795 0.50903 0.27446 0.51084 0.28722 0.50886 0.27166 0.51455 0.27560 0.51208 0.24485 0.51419 0.26872 0.51494 0.27285 0.51016 0.24812 0.51450 0.26562 0.50496 0.19723 0.51252 0.22661 0.51315 0.23404 0.51379 0.23430 2.1149 -0.1112 -2.8280 3.5331 -136.7598 -129.8201 -133.6471 6.7802 -1.9120 1.7264 -3.3508 3.5889 -0.2381 6.7802 -1.9120 1.7264 117.3330 43.3577 -88.9917 26.2983 38.8281 -52.7743 2.0694 29.4495 -42.7721 14.7716 -7916.2243 -2103.5328 -1141.9875 -71.8476 371.1606 -164.2010 -243.6551 253.4431 -258.0061 -1680.4525 -1498.9140 -543.7364 -99.6040 110.8599 -44.5810 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.03976099999977 AuxInfo=1/0/N:13,14,11,12,18,19,16,17,9,10,20,7,8,15,1,5,6,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,14.3,18.1,20.4/rA:40BrP4OO1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s5s7;s6s8;s7;s8;s11;s12;s3;s15;s15;s16;s17;s1s18s19;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.434448 0.000000 6.179909 1.780698 0.000000 7.313590 1.598951 2.846463 0.000000 8.030332 1.778643 2.749141 2.901120 0.000000 8.811540 1.741322 2.751353 2.823570 2.744068 0.000000 7.593260 2.838395 3.537724 3.394811 1.532334 4.181858 0.000000 8.961846 2.864558 3.196113 3.705458 4.136030 1.515867 5.540155 0.000000 8.871327 2.810655 4.122873 3.272638 1.528328 3.705913 1.513501 5.203906 0.000000 9.196031 2.869515 3.106914 4.198492 3.494600 1.510530 4.994272 1.522619 4.687521 0.000000 7.791154 4.085961 4.343676 4.848815 2.573697 5.279596 1.518711 6.576747 2.662193 5.772024 0.000000 10.209050 4.052943 4.651268 4.533461 5.310465 2.569914 6.716494 1.518218 6.128611 2.676446 7.847001 0.000000 6.733890 4.421690 4.029254 5.305461 3.285390 5.661437 2.543423 6.720943 3.912912 5.915278 1.544222 8.136572 0.000000 10.126610 4.342806 5.108729 4.254215 5.822916 3.293000 7.048041 2.536251 6.434657 3.924764 8.352472 1.544862 8.710569 0.000000 4.769062 2.848422 1.414161 3.359108 3.687438 4.090159 3.966673 4.418808 4.888406 4.490610 4.631037 5.807917 4.012724 6.049153 0.000000 4.255525 3.308924 2.493294 3.109555 4.321047 4.732578 4.325657 5.082132 5.203943 5.452051 5.186600 6.287781 4.743587 6.178932 1.416306 0.000000 4.248818 4.053523 2.393811 4.752022 4.559817 5.122648 4.733503 5.325071 5.841826 5.178728 4.988036 6.774071 3.957535 7.184507 1.414003 2.461113 0.000000 2.928733 4.705864 3.761950 4.406515 5.563382 6.137957 5.322367 6.409188 6.365892 6.784011 5.975248 7.594670 5.322522 7.416072 2.440632 1.413588 2.830025 0.000000 2.927723 5.258520 3.699993 5.687452 5.755945 6.443643 5.666348 6.601444 6.902487 6.566160 5.813353 7.998665 4.647559 8.268743 2.445512 2.842866 1.411407 2.458388 0.000000 1.966936 5.505703 4.213405 5.529384 6.163879 6.856250 5.904797 7.051680 7.113177 7.245042 6.246057 8.344582 5.270972 8.356262 2.802127 2.440758 2.432873 1.409285 1.410740 0.000000 6.819534 2.902014 3.484405 3.005075 2.242998 4.508967 1.100597 5.756323 2.219709 5.469970 2.229217 6.922890 2.879229 7.049010 3.580332 3.607956 4.454821 4.494741 5.206852 5.206884 0.000000 8.100483 2.978595 2.789565 3.688042 4.456730 2.223075 5.718152 1.100244 5.642413 2.224441 6.731849 2.226721 6.665186 2.857091 3.787005 4.416033 4.639324 5.651026 5.824503 6.241080 5.772933 0.000000 9.027017 2.887848 4.440239 2.814995 2.255485 3.784711 2.244548 5.236431 1.097183 5.017934 3.581440 5.980162 4.780626 6.033818 5.146284 5.203517 6.273004 6.371418 7.275390 7.300819 2.494375 5.673000 0.000000 9.817887 3.678335 4.944288 4.284630 2.202113 4.228372 2.266352 5.737177 1.094417 5.018134 2.899110 6.578607 4.288012 7.020968 5.804581 6.237547 6.649619 7.394623 7.750850 8.064348 3.155088 6.309940 1.860477 0.000000 8.564006 3.025511 2.674795 4.502881 3.474953 2.240483 4.858621 2.253741 4.868671 1.095466 5.421692 3.592230 5.306433 4.784658 3.973773 5.133534 4.409601 6.372522 5.805905 6.640094 5.334517 2.501549 5.362128 5.227604 0.000000 10.251219 3.701251 4.135846 4.998210 4.004068 2.191603 5.528726 2.273708 5.012157 1.095002 6.217643 2.916697 6.497325 4.309812 5.534364 6.503014 6.175255 7.846242 7.576621 8.298406 6.145207 3.159834 5.376758 5.120599 1.857620 0.000000 8.084097 4.940541 5.289968 5.454494 3.476521 6.216321 2.142390 7.558032 3.148896 6.816940 1.108803 8.780548 2.191317 9.183109 5.423312 5.776484 5.777350 6.417537 6.428489 6.710778 2.567478 7.710811 3.914500 3.300909 6.512448 7.243830 0.000000 8.737976 4.407726 4.766672 5.373779 2.694275 5.279348 2.147799 6.600827 2.756253 5.598957 1.106222 7.817705 2.184409 8.477436 5.297312 6.013344 5.613098 6.901638 6.564583 7.137022 3.113129 6.898794 3.813742 2.592911 5.277639 5.861827 1.782581 0.000000 10.608277 4.944846 5.250346 5.502694 6.193886 3.466316 7.626978 2.144474 7.121834 3.157175 8.674402 1.108687 8.836823 2.192415 6.352743 6.910286 7.170390 8.148353 8.365936 8.788872 7.844227 2.575683 7.039642 7.545781 3.921351 3.307251 9.652929 8.615935 0.000000 11.015817 4.336379 5.191753 4.892524 5.301405 2.690152 6.746999 2.148295 5.953437 2.778750 7.844858 1.106100 8.298087 2.186179 6.457821 6.985097 7.433891 8.345216 8.721721 9.109485 7.087381 3.112172 5.818985 6.237374 3.834203 2.625129 8.754894 7.685984 1.783378 0.000000 5.763783 4.541587 4.010850 5.163152 3.733492 5.990573 2.816408 6.976498 4.318497 6.381634 2.203818 8.399685 1.105880 8.816430 3.627115 4.118176 3.551754 4.480483 3.979680 4.409567 2.710625 6.777283 5.004488 4.890970 5.779207 7.092059 2.561628 3.112800 9.108647 8.674530 0.000000 6.676532 3.948699 3.298706 5.070811 3.002650 5.002804 2.804126 5.922936 4.019260 5.054991 2.186613 7.381430 1.104413 8.072620 3.453553 4.457663 3.307157 5.168236 4.227141 5.060226 3.222522 5.839126 4.905560 4.418735 4.341188 5.664563 3.106000 2.531101 7.998084 7.584390 1.786554 0.000000 7.209551 5.480374 5.013281 6.406593 4.248963 6.619177 3.502677 7.653388 4.783008 6.732835 2.197660 9.079299 1.104715 9.732800 4.956145 5.722920 4.670601 6.166091 5.216616 5.930542 3.893460 7.610108 5.707971 4.980835 6.053847 7.233775 2.538464 2.532372 9.736852 9.204471 1.787323 1.790389 0.000000 9.470319 4.523475 4.982022 4.316864 6.172396 3.754892 7.310944 2.816437 6.900755 4.330683 8.608508 2.202066 8.807858 1.106000 5.719345 5.742793 6.812991 6.865998 7.778654 7.788943 7.180208 2.694189 6.506864 7.602080 5.007969 4.907414 9.441410 8.844302 2.550164 3.112351 8.797374 8.150939 9.843138 0.000000 9.886759 3.803543 4.875340 3.464729 5.233663 3.012667 6.345237 2.786859 5.649291 4.029223 7.729007 2.190410 8.222220 1.104464 5.792107 5.791587 7.046566 7.059713 8.118138 8.108933 6.302278 3.177308 5.127149 6.270510 4.903151 4.449086 8.479286 7.899694 3.109167 2.546038 8.301829 7.700251 9.271975 1.785956 0.000000 11.148542 5.379931 6.209105 5.215339 6.783205 4.249407 8.012295 3.497578 7.281988 4.795630 9.332403 2.198533 9.757933 1.104670 7.149767 7.237398 8.280887 8.446860 9.352034 9.412326 8.032705 3.880498 6.818645 7.796290 5.715310 5.003040 10.141389 9.412205 2.548804 2.527445 9.886058 9.129001 10.775104 1.786698 1.790793 0.000000 5.113308 2.963154 2.756587 2.285488 4.168546 4.388127 4.226388 4.815598 4.843126 5.363101 5.344333 5.856677 5.211828 5.545096 2.181845 1.094275 3.450500 2.184785 3.937092 3.437458 3.452117 4.260659 4.628248 5.919511 5.265015 6.375303 5.885905 6.147185 6.583541 6.515921 4.660885 4.993128 6.261284 5.155746 5.029822 6.561365 0.000000 5.111569 4.283168 2.582202 5.283488 4.580562 5.089648 4.925012 5.247283 5.977458 4.847324 4.986584 6.736157 3.872428 7.371823 2.170509 3.444769 1.093941 3.923822 2.183909 3.432406 4.885146 4.651246 6.551614 6.650114 3.925080 5.757108 5.876114 5.423930 7.048292 7.328872 3.739817 3.011726 4.449895 7.085654 7.321679 8.455586 4.343229 0.000000 3.031552 5.354593 4.659710 4.744869 6.261297 6.812712 5.911380 7.092655 6.879955 7.599994 6.649423 8.157865 6.127167 7.785866 3.432948 2.174514 3.923822 1.093801 3.448811 2.179650 4.966408 6.345197 6.739008 7.941485 7.286895 8.656751 6.966682 7.628730 8.746137 8.917548 5.222131 6.092609 6.971484 7.192312 7.364204 8.760129 2.514169 5.017618 0.000000 3.031984 6.196753 4.569726 6.736983 6.559410 7.293998 6.449312 7.397780 7.738953 7.252129 6.386367 8.814751 5.058329 9.181424 3.438142 3.936511 2.177053 3.449492 1.093649 2.182466 6.071200 6.617158 8.198183 8.518381 6.392630 8.219130 6.980463 7.078541 9.102724 9.533440 4.442288 4.629342 5.424063 8.683434 9.092132 10.259952 5.030734 2.520980 4.352616 0.000000 0.3551904 0.1143048 0.0964243 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13366 NPrTT= 65805 LenC2= 12007 LenP2D= 36840. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 7.76D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 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= 242 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1158.24191022021 -1158.10339245559 0.138517764620 -1158.50246533503 -0.399072879441 -1157.62293875098 0.879526584044 -1158.74634541588 -1.123406664895 -1158.79419567510 -0.047850259225 -1158.79580285295 -0.001607177848 -1158.79590395164 -0.000101098691 -1158.79594837957 -0.000044427924 -1158.79595235241 -0.000003972846 -1158.79595247937 -0.000000126956 -1158.79595250742 -0.000000028050 -1158.79595251253 -0.000000005110 -1158.79595251353 -0.000000001007 -1158.79595251365 -0.000000000113 -1158.79595251369 -0.000000000038 -1158.79595251 16 1.145916105294e+03 -6.205269399863e+03 2.153061392593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 207621 IEndB= 207621 NGot= 402653184 MDV= 402524454 LenX= 402524454 LenY= 402462012 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. 8.32058669e-01 -4.37387466e-02 -1.11263511e+00 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 35 15 8 8 7 7 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 -0.020321597 -0.000452158 0.004097859 0.020314009 0.021368093 -0.096755809 0.002844634 0.019359659 -0.004649234 0.005489509 -0.043014949 0.113578774 0.000809436 0.005256254 -0.000693996 -0.003204949 -0.005425807 0.001216723 -0.001654516 -0.013877183 -0.007566658 0.009743345 0.007110672 -0.006583130 0.002860824 -0.011081605 -0.008170356 0.004450513 0.006721599 -0.010884581 0.000299799 -0.001985875 -0.006983619 0.004658822 -0.000778811 -0.005923039 -0.006752214 0.003722878 0.001073533 0.002817392 -0.004122325 0.006116937 -0.012731121 0.011921266 -0.003907927 0.007705371 -0.001128861 0.005963277 0.002369464 -0.000119099 0.000441393 -0.004729877 -0.003134832 0.009535125 -0.008245772 0.002823264 -0.008791249 0.002300761 0.000100197 0.000137194 0.005592992 0.006920619 -0.003663824 -0.004491147 -0.005079450 -0.004377380 0.000922870 0.003883595 0.008498453 -0.004782893 0.000632530 -0.000476160 -0.005398548 -0.001603106 0.007201066 0.004408303 -0.001320259 0.002806714 0.000355718 -0.000609906 0.001559260 0.003358946 -0.000144840 0.002871078 -0.000806484 0.001214907 0.000997176 -0.004528290 0.001763267 -0.000006981 0.001286705 -0.003677161 0.005568364 0.000543975 0.002219870 -0.000280736 -0.005403546 -0.001833959 -0.002270995 -0.002729588 0.005840693 0.002477951 -0.001924146 -0.003323408 0.000342738 0.006046198 0.000170129 0.001490653 0.000143801 0.001002113 -0.002101150 0.001513200 0.000800353 -0.002151748 -0.001220108 -0.000214415 0.000802762 -0.001911793 0.000096052 -0.000538454 0.113578774 0.015361155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1158.82429118443 -1158.82431364266 -0.000022458221 -1158.82431346215 0.000000180502 -1158.82431379784 -0.000000335682 -1158.82431380569 -0.000000007853 -1158.82431381140 -0.000000005711 -1158.82431381211 -0.000000000712 -1158.82431381211 0.000000000006 -1158.82431381211 -0.000000000003 -1158.82431381 9 1.144852192983e+03 -6.117753365850e+03 2.109950335912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 207621 IEndB= 207621 NGot= 402653184 MDV= 402524454 LenX= 402524454 LenY= 402462012 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 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 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 V V V V V V V V V V V V V -76.498809 -18.802964 -18.746015 -14.030395 -14.029619 -9.980316 -9.961805 -9.956948 -9.954807 -9.948010 -9.945265 -9.925745 -9.924062 -9.920424 -9.915309 -9.907143 -9.905842 -9.886221 -9.883599 -6.469118 -4.686454 -4.684863 -4.684189 -0.969145 -0.911151 -0.894182 -0.873695 -0.799576 -0.746919 -0.713607 -0.703282 -0.694025 -0.679635 -0.654662 -0.612591 -0.583929 -0.581883 -0.572567 -0.557184 -0.539524 -0.524202 -0.517392 -0.490984 -0.485692 -0.444702 -0.432471 -0.429052 -0.422602 -0.409417 -0.397567 -0.396506 -0.391675 -0.391082 -0.378464 -0.368782 -0.363425 -0.352837 -0.346220 -0.340203 -0.332763 -0.330058 -0.328831 -0.322110 -0.311668 -0.309753 -0.304117 -0.300038 -0.298589 -0.297531 -0.284703 -0.261558 -0.257348 -0.253207 -0.243889 -0.239260 -0.228045 -0.219972 -0.205764 -0.054950 -0.050458 -0.045453 -0.037620 -0.003503 0.021336 0.034410 0.044790 0.045596 0.050890 0.055036 0.059347 0.078131 0.087303 0.089362 0.091245 0.098218 0.105114 0.114989 0.115660 0.119734 0.124182 0.128760 0.134681 0.143973 0.148269 0.150902 0.152393 0.164073 0.165415 0.168648 0.172501 0.178227 0.179753 0.190366 0.193080 0.196821 0.200664 0.208075 0.212051 0.226325 0.228589 0.233335 0.239401 0.248301 0.255577 0.265913 0.270379 0.273262 0.282239 0.286836 0.294174 0.302244 0.311210 0.313981 0.319797 0.324440 0.326856 0.335000 0.339545 0.343646 0.345865 0.350537 0.358760 0.359694 0.369952 0.372856 0.383408 0.388346 0.397722 0.398812 0.401850 0.405404 0.412939 0.417842 0.421978 0.434573 0.436085 0.448322 0.451614 0.454894 0.464115 0.465530 0.473973 0.482365 0.505171 0.521919 0.530205 0.543623 0.560428 0.572474 0.598195 0.603215 0.609623 0.614662 0.646832 0.650815 0.666416 0.691801 0.719729 0.723934 0.739509 0.763026 0.770160 0.808306 0.818561 0.830726 0.853954 0.864415 0.884598 0.888817 0.899952 0.905431 0.918885 0.948415 0.952829 0.965847 0.982634 0.987009 0.995321 1.004316 1.036030 1.049884 1.057430 1.071904 1.086666 1.089373 1.094363 1.115486 1.129452 1.149233 1.160539 1.172768 1.177732 1.181109 1.195789 1.252326 1.263400 1.289044 1.342909 1.362334 1.383512 1.389565 1.449455 1.461698 1.596806 1.763147 4.713826 4.737612 4.790750 6.291083 7.398395 22.260944 22.425623 22.440251 22.499129 22.556235 22.556941 22.561409 22.608308 22.609383 22.618231 22.655133 22.657092 22.676082 22.760404 31.467653 31.501246 41.507449 41.556124 166.662533 106.132993 29.116628 29.118715 22.046189 22.046612 15.957815 15.957510 15.957926 15.957658 15.956998 15.956734 15.955295 15.955097 15.954650 15.954322 15.957890 15.957888 15.957585 15.957674 15.607586 14.674011 14.671117 14.674893 2.492362 2.061298 1.765999 2.528940 1.397170 0.961916 1.566775 1.417955 1.619061 1.650741 1.755706 1.715229 1.475075 1.443023 1.505814 1.678838 1.395486 1.353830 1.417941 1.344956 1.322011 1.365612 1.281610 1.184832 1.234257 1.438877 1.035698 1.083868 1.254587 1.661935 1.290148 1.248070 1.371032 1.222615 1.199415 1.402386 1.383862 1.352813 1.490405 1.297484 1.355503 1.241487 1.588152 1.235996 1.294884 1.594128 1.583086 1.265578 1.750787 0.776707 1.681468 1.686395 1.811160 1.964841 1.442508 1.894709 1.982955 1.450938 2.246071 2.465787 2.140691 2.158801 0.744336 1.116045 0.556974 0.992101 0.943202 1.298813 1.440054 1.473780 1.485649 1.284972 1.497011 1.242729 1.165232 1.273277 1.302557 1.278220 1.262559 1.199839 1.420560 1.599538 1.456523 1.251317 1.110948 1.102984 1.182709 1.279180 1.161392 1.328984 1.166721 1.211918 1.184548 1.330133 1.137459 1.159196 1.459802 1.456068 1.560316 1.559312 1.487554 1.290308 1.476809 1.395059 1.540904 1.395488 1.373890 1.684825 1.529576 1.587534 1.538846 1.417523 1.633143 1.480301 1.845309 1.750942 1.517393 1.791036 1.785508 1.708273 1.935948 2.123814 1.804390 2.093247 2.014672 2.188152 1.714864 1.631093 1.800385 1.908676 1.908165 2.167405 2.202723 2.343315 1.959048 1.927358 1.465280 1.984812 2.133249 1.564044 2.098702 2.258317 2.011023 2.136464 2.178857 2.248425 2.080134 3.243489 2.238554 2.263659 2.208711 1.969428 2.226698 2.258591 2.201763 2.211213 2.318967 2.489747 2.444648 2.607660 2.614195 2.627025 2.782382 2.593166 2.882414 2.882194 2.845410 2.691088 2.864972 3.022826 3.055501 2.888850 3.054540 3.008205 2.925315 2.927909 2.981738 2.955131 2.749576 2.563112 2.570794 2.650563 2.592728 2.711362 2.771345 2.773757 2.672280 2.702304 2.732812 2.758321 2.903403 2.756156 2.796617 2.885690 3.102952 2.858908 3.247122 3.203114 3.737319 2.985852 4.987191 5.382593 11.499896 11.468656 11.505778 25.468639 3.362651 57.401682 57.415960 57.416142 57.401379 57.400634 57.401987 57.404746 57.389373 57.390559 57.389977 57.376278 57.377271 57.395183 57.382060 80.072608 80.074482 105.846251 105.840949 431.503815 1.144852192983D+03 PT15344.700S 2018-01-11T01:03:02.000+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 40 Br P O O N N 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 0.014806 1.227898 -0.536727 -0.582931 -0.458469 -0.468969 -0.016308 -0.012791 -0.452907 -0.449699 -0.400473 -0.392694 -0.681995 -0.699562 0.392112 -0.324404 -0.378421 -0.144374 -0.147326 -0.257372 0.280551 0.262898 0.255107 0.232583 0.260345 0.232886 0.201044 0.216516 0.201943 0.219485 0.209850 0.243072 0.217086 0.212210 0.241727 0.219883 0.297817 0.260874 0.252814 0.251915 0.00000 -9.98032 -9.96180 -9.95695 -9.95481 -9.94801 -9.94527 -9.92575 -9.92406 -9.92042 -9.91531 -9.90714 -9.90584 -9.88622 -9.88360 -6.46912 -4.68645 -4.68486 -4.68419 -0.96915 -0.91115 -0.89418 -0.87370 -0.79958 -0.74692 -0.71361 -0.70328 -0.69403 -0.67964 -0.65466 -0.61259 -0.58393 -0.58188 -0.57257 -0.55718 -0.53952 -0.52420 -0.51739 -0.49098 -0.48569 -0.44470 -0.43247 -0.42905 -0.42260 -0.40942 -0.39757 -0.39651 -0.39168 -0.39108 -0.37846 -0.36878 -0.36342 -0.35284 -0.34622 -0.34020 -0.33276 -0.33006 -0.32883 -0.32211 -0.31167 -0.30975 -0.30412 -0.30004 -0.29859 -0.29753 -0.28470 -0.26156 -0.25735 -0.25321 -0.24389 -0.23926 -0.22804 -0.21997 -0.20576 -0.05495 -0.05046 -0.04545 -0.03762 -0.00350 0.02134 0.03441 0.04479 0.04560 0.05089 0.05504 0.05935 0.07813 0.08730 0.08936 0.09125 0.09822 0.10511 0.11499 0.11566 0.11973 0.12418 0.12876 0.13468 0.14397 0.14827 0.15090 0.15239 0.16407 0.16541 0.16865 0.17250 0.17823 0.17975 0.19037 0.19308 0.19682 0.20066 0.20807 0.21205 0.22632 0.22859 0.23333 0.23940 0.24830 0.25558 0.26591 0.27038 0.27326 0.28224 0.28684 0.29417 0.30224 0.31121 0.31398 0.31980 0.32444 0.32686 0.33500 0.33955 0.34365 0.34587 0.35054 0.35876 0.35969 0.36995 0.37286 0.38341 0.38835 0.39772 0.39881 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.21380 0.78314 1.02610 1.34561 1.28830 0.25993 0.54671 0.47597 0.01186 0.02310 0.02569 0.74229 1.22724 0.95505 1.02560 1.04132 0.30156 1.82723 1.82950 1.83158 0.16638 0.16576 0.16429 0.52718 0.55462 0.59136 0.34663 0.31853 0.15468 1.13234 0.85941 0.92955 0.95728 1.03155 1.17116 1.22090 0.31283 0.47058 0.46587 1.13271 0.85905 0.96228 1.01679 1.18519 1.17808 0.95097 0.48181 0.48916 0.34915 1.15993 0.83016 0.86626 0.95581 0.94825 0.85515 1.07314 0.23635 0.10437 0.41854 1.15974 0.83040 0.84962 0.93721 1.03394 0.96241 0.93761 0.32963 0.20979 0.20842 1.17440 0.81409 0.75460 0.52207 0.84743 0.79395 0.94102 -0.01681 0.07938 0.09686 1.17441 0.81410 0.75572 0.52379 0.93740 0.76024 0.88126 0.10101 0.03282 0.05611 1.17433 0.81423 0.75088 0.62911 0.89677 0.76459 0.96886 0.10438 0.10449 0.26672 1.17434 0.81424 0.75273 0.62352 0.98108 0.81400 0.83376 0.26257 0.11191 0.07331 1.17429 0.81424 0.72865 0.62731 0.88364 0.89434 0.88740 0.09444 0.14629 0.14430 1.17429 0.81425 0.72894 0.62326 0.85841 0.92685 0.88054 0.11210 0.17785 0.09105 1.17425 0.81440 0.72492 0.69201 0.88989 0.89599 0.92026 0.17661 0.16653 0.21624 1.17425 0.81440 0.72519 0.68699 0.92069 0.93175 0.85332 0.21420 0.24035 0.11874 1.17447 0.81406 0.77414 0.31018 0.77559 0.83567 0.91045 -0.05666 0.16306 -0.07318 1.17435 0.81410 0.75213 0.54405 0.93031 0.80138 0.89638 0.11787 0.24330 0.06097 1.17437 0.81410 0.75282 0.53899 0.88672 0.80216 0.93306 0.06029 0.22402 0.18400 1.17440 0.81408 0.75555 0.53116 0.88587 0.78463 0.94051 -0.06870 0.18490 0.15602 1.17440 0.81412 0.75641 0.51494 0.92005 0.79479 0.89767 0.09204 0.21709 -0.02356 1.17452 0.81404 0.74682 0.66598 0.78292 0.84308 0.90083 0.01990 0.24005 0.04384 0.51299 0.21687 0.51316 0.21531 0.50806 0.21771 0.51294 0.23693 0.50961 0.22488 0.51286 0.24334 0.51041 0.28517 0.51144 0.27852 0.51045 0.28748 0.51130 0.27713 0.51002 0.27488 0.50958 0.25900 0.51085 0.27416 0.51058 0.28044 0.50758 0.24617 0.51079 0.27427 0.50303 0.18202 0.51074 0.23319 0.51184 0.23754 0.51225 0.23556 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 Br P O O N N 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 -0.000185 1.229192 -0.551457 -0.605199 -0.447960 -0.458768 -0.006998 -0.036851 -0.474366 -0.441458 -0.394898 -0.387538 -0.671092 -0.679875 0.372202 -0.334835 -0.370529 -0.158414 -0.157951 -0.231989 0.270137 0.271537 0.274232 0.250136 0.265514 0.243799 0.204426 0.210042 0.202072 0.211575 0.215098 0.231423 0.214992 0.208981 0.246250 0.214932 0.314950 0.256065 0.250619 0.252190 0.00000 6.48752382e-01 -2.04860992e-01 -1.30822080e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6490 -0.5207 -3.3252 3.7479 -139.3052 -126.9631 -138.6927 8.4792 1.0317 -0.3328 -4.3182 8.0239 -3.7057 8.4792 1.0317 -0.3328 86.4811 13.6097 -169.2308 23.6821 37.6947 -96.7449 1.6066 22.7870 -72.8794 14.5975 -7348.0633 -2570.5626 -1923.4448 282.8457 760.6118 168.4817 -488.7532 635.0615 -518.4764 -1642.7780 -1574.7446 -788.3070 -198.0570 257.3769 95.8134 0 -1158.8243138 3.721E-9 1.697E-5 -3.2104751,5.9655747,-2.7550996,6.3040934,0.767014,-0.2474134 C01 [X(C14H20Br1N2O2P1)] 0.6487524 -0.204861 -1.3082208 @ -0.000001222 -0.000005056 0.000010777 0.000053157 -0.000055268 -0.000030011 -0.000008334 0.000030411 -0.000005452 0.000007803 0.000000789 0.000002328 -0.000011580 -0.000007359 0.000068182 -0.000089741 0.000036238 -0.000033642 0.000013452 0.000009803 -0.000023726 0.000039087 -0.000025932 -0.000003435 -0.000002938 0.000016359 -0.000015078 0.000004764 -0.000017217 0.000045178 -0.000016517 0.000020185 0.000003179 -0.000002965 0.000013299 -0.000007376 0.000027084 -0.000025847 -0.000006120 0.000001054 0.000000974 0.000001547 -0.000009217 -0.000026767 0.000015802 0.000000521 0.000000611 0.000001977 -0.000002545 0.000006391 0.000000364 0.000004154 -0.000004550 0.000001749 0.000002914 -0.000000733 0.000005681 -0.000008643 -0.000001863 0.000002037 0.000011200 0.000002082 -0.000000634 -0.000005638 -0.000001007 -0.000005225 0.000004906 0.000004776 -0.000007537 0.000006124 0.000000974 0.000000186 0.000000573 0.000006420 -0.000010166 -0.000001955 0.000011337 -0.000009818 0.000001754 -0.000000665 -0.000005573 0.000002524 -0.000003865 -0.000011190 0.000000058 0.000000669 -0.000001907 0.000000214 0.000005249 -0.000004127 -0.000010667 0.000003474 0.000008725 -0.000005416 0.000015268 -0.000001144 -0.000005189 0.000000838 -0.000000196 0.000000533 0.000001034 0.000001601 -0.000002244 -0.000002137 -0.000002615 0.000000671 0.000001072 -0.000001685 0.000000997 -0.000002786 0.000005502 -0.000002393 0.000000841 0.000001405 0.000006485 -0.000005855 0.000005325 -0.000002828 -0.000002188 0.000005111 339.03976099999977 AuxInfo=1/0/N:13,14,11,12,18,19,16,17,9,10,20,7,8,15,1,5,6,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,14.3,18.1,20.4/rA:40BrP4OO1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s5s7;s6s8;s7;s8;s11;s12;s3;s15;s15;s16;s17;s1s18s19;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000238908 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H20BrN2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.03976099999977 0 1 AuxInfo=1/0/N:13,14,11,12,18,19,16,17,9,10,20,7,8,15,1,5,6,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,14.3,18.1,20.4/rA:40BrP4OO1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s5s7;s6s8;s7;s8;s11;s12;s3;s15;s15;s16;s17;s1s18s19;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18612.inp" -scrdir="/scratch/" chk=000238908-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 000238908 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 79 31 16 16 14 14 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 78.9183361 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 2 2 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 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| 0.000259 0.000052 0.076069 0.027283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.705925e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1704.1265283772 249 567 249 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.03976099999977 AuxInfo=1/0/N:13,14,11,12,18,19,16,17,9,10,20,7,8,15,1,5,6,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,14.3,18.1,20.4/rA:40BrP4OO1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s5s7;s6s8;s7;s8;s11;s12;s3;s15;s15;s16;s17;s1s18s19;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.434448 0.000000 6.179909 1.780698 0.000000 7.313590 1.598951 2.846463 0.000000 8.030332 1.778644 2.749142 2.901120 0.000000 8.811540 1.741322 2.751353 2.823571 2.744069 0.000000 7.593260 2.838395 3.537724 3.394811 1.532335 4.181858 0.000000 8.961846 2.864558 3.196114 3.705458 4.136030 1.515867 5.540155 0.000000 8.871327 2.810655 4.122873 3.272638 1.528328 3.705913 1.513501 5.203906 0.000000 9.196031 2.869515 3.106914 4.198492 3.494600 1.510530 4.994272 1.522618 4.687522 0.000000 7.791154 4.085961 4.343675 4.848815 2.573697 5.279596 1.518711 6.576747 2.662192 5.772024 0.000000 10.209049 4.052942 4.651268 4.533460 5.310465 2.569913 6.716494 1.518217 6.128611 2.676446 7.847000 0.000000 6.733890 4.421690 4.029254 5.305461 3.285391 5.661438 2.543424 6.720944 3.912912 5.915279 1.544223 8.136572 0.000000 10.126610 4.342806 5.108730 4.254215 5.822916 3.293000 7.048041 2.536251 6.434657 3.924764 8.352471 1.544862 8.710569 0.000000 4.769062 2.848422 1.414160 3.359109 3.687439 4.090158 3.966674 4.418808 4.888406 4.490610 4.631037 5.807916 4.012725 6.049153 0.000000 4.255525 3.308924 2.493293 3.109555 4.321047 4.732577 4.325656 5.082131 5.203943 5.452050 5.186600 6.287780 4.743587 6.178932 1.416305 0.000000 4.248817 4.053523 2.393810 4.752022 4.559818 5.122648 4.733503 5.325071 5.841826 5.178728 4.988037 6.774070 3.957536 7.184507 1.414003 2.461112 0.000000 2.928733 4.705864 3.761950 4.406515 5.563383 6.137957 5.322367 6.409188 6.365892 6.784012 5.975248 7.594670 5.322522 7.416072 2.440632 1.413588 2.830025 0.000000 2.927722 5.258520 3.699992 5.687452 5.755945 6.443643 5.666348 6.601444 6.902487 6.566160 5.813353 7.998665 4.647559 8.268743 2.445512 2.842866 1.411407 2.458388 0.000000 1.966935 5.505704 4.213405 5.529385 6.163879 6.856250 5.904798 7.051681 7.113177 7.245043 6.246057 8.344582 5.270972 8.356262 2.802128 2.440758 2.432874 1.409285 1.410741 0.000000 6.819534 2.902015 3.484405 3.005075 2.242998 4.508968 1.100597 5.756323 2.219708 5.469971 2.229217 6.922890 2.879229 7.049010 3.580332 3.607957 4.454821 4.494741 5.206852 5.206885 0.000000 8.100483 2.978595 2.789565 3.688043 4.456731 2.223074 5.718152 1.100244 5.642414 2.224440 6.731849 2.226720 6.665186 2.857091 3.787005 4.416033 4.639324 5.651027 5.824503 6.241081 5.772934 0.000000 9.027016 2.887848 4.440239 2.814994 2.255484 3.784711 2.244547 5.236431 1.097183 5.017934 3.581439 5.980162 4.780625 6.033818 5.146284 5.203517 6.273003 6.371417 7.275390 7.300819 2.494375 5.673000 0.000000 9.817887 3.678335 4.944287 4.284630 2.202112 4.228373 2.266352 5.737177 1.094418 5.018134 2.899109 6.578607 4.288012 7.020968 5.804581 6.237547 6.649619 7.394623 7.750850 8.064348 3.155088 6.309940 1.860477 0.000000 8.564006 3.025512 2.674796 4.502881 3.474953 2.240483 4.858621 2.253741 4.868671 1.095467 5.421692 3.592229 5.306433 4.784658 3.973774 5.133534 4.409601 6.372523 5.805905 6.640095 5.334518 2.501550 5.362128 5.227604 0.000000 10.251218 3.701251 4.135846 4.998209 4.004067 2.191603 5.528726 2.273707 5.012157 1.095001 6.217643 2.916697 6.497325 4.309811 5.534364 6.503012 6.175255 7.846241 7.576620 8.298406 6.145207 3.159834 5.376758 5.120599 1.857619 0.000000 8.084097 4.940542 5.289969 5.454494 3.476521 6.216321 2.142391 7.558032 3.148896 6.816941 1.108803 8.780548 2.191317 9.183109 5.423313 5.776484 5.777350 6.417538 6.428489 6.710778 2.567478 7.710812 3.914500 3.300909 6.512448 7.243830 0.000000 8.737976 4.407726 4.766672 5.373779 2.694275 5.279348 2.147799 6.600826 2.756253 5.598957 1.106222 7.817704 2.184410 8.477436 5.297312 6.013343 5.613098 6.901639 6.564583 7.137022 3.113129 6.898794 3.813741 2.592910 5.277639 5.861827 1.782581 0.000000 10.608276 4.944846 5.250347 5.502694 6.193886 3.466316 7.626978 2.144474 7.121834 3.157175 8.674402 1.108688 8.836824 2.192415 6.352743 6.910286 7.170390 8.148353 8.365936 8.788873 7.844228 2.575683 7.039643 7.545781 3.921351 3.307251 9.652929 8.615935 0.000000 11.015816 4.336379 5.191753 4.892524 5.301405 2.690152 6.746999 2.148295 5.953437 2.778750 7.844858 1.106100 8.298087 2.186179 6.457821 6.985097 7.433891 8.345216 8.721721 9.109486 7.087381 3.112172 5.818985 6.237374 3.834202 2.625129 8.754894 7.685983 1.783379 0.000000 5.763783 4.541588 4.010850 5.163152 3.733493 5.990574 2.816409 6.976499 4.318497 6.381635 2.203818 8.399685 1.105880 8.816430 3.627117 4.118176 3.551755 4.480483 3.979680 4.409567 2.710625 6.777284 5.004488 4.890970 5.779208 7.092059 2.561628 3.112800 9.108647 8.674530 0.000000 6.676533 3.948699 3.298705 5.070811 3.002650 5.002804 2.804126 5.922936 4.019260 5.054991 2.186614 7.381429 1.104413 8.072620 3.453554 4.457663 3.307158 5.168237 4.227141 5.060227 3.222522 5.839126 4.905560 4.418734 4.341188 5.664562 3.106001 2.531101 7.998084 7.584390 1.786555 0.000000 7.209551 5.480374 5.013281 6.406594 4.248963 6.619177 3.502677 7.653389 4.783008 6.732835 2.197660 9.079299 1.104715 9.732800 4.956145 5.722920 4.670601 6.166091 5.216616 5.930543 3.893460 7.610109 5.707970 4.980834 6.053847 7.233775 2.538464 2.532373 9.736852 9.204471 1.787324 1.790389 0.000000 9.470318 4.523475 4.982022 4.316864 6.172396 3.754892 7.310943 2.816437 6.900755 4.330682 8.608507 2.202066 8.807858 1.106000 5.719344 5.742793 6.812990 6.865998 7.778654 7.788943 7.180209 2.694189 6.506864 7.602080 5.007970 4.907414 9.441410 8.844301 2.550164 3.112352 8.797374 8.150939 9.843138 0.000000 9.886758 3.803543 4.875340 3.464729 5.233663 3.012667 6.345237 2.786859 5.649291 4.029223 7.729007 2.190410 8.222220 1.104464 5.792107 5.791586 7.046565 7.059713 8.118137 8.108933 6.302278 3.177308 5.127148 6.270510 4.903151 4.449086 8.479286 7.899693 3.109167 2.546038 8.301829 7.700251 9.271975 1.785956 0.000000 11.148542 5.379931 6.209105 5.215339 6.783205 4.249406 8.012294 3.497578 7.281988 4.795629 9.332402 2.198532 9.757933 1.104670 7.149767 7.237398 8.280887 8.446861 9.352034 9.412326 8.032705 3.880497 6.818645 7.796290 5.715310 5.003040 10.141389 9.412205 2.548804 2.527444 9.886058 9.129001 10.775104 1.786698 1.790793 0.000000 5.113309 2.963154 2.756586 2.285488 4.168546 4.388127 4.226388 4.815598 4.843125 5.363100 5.344332 5.856676 5.211827 5.545096 2.181845 1.094275 3.450500 2.184786 3.937092 3.437458 3.452117 4.260659 4.628247 5.919510 5.265015 6.375302 5.885905 6.147185 6.583541 6.515921 4.660885 4.993128 6.261284 5.155746 5.029821 6.561364 0.000000 5.111569 4.283168 2.582201 5.283488 4.580562 5.089647 4.925012 5.247283 5.977458 4.847325 4.986583 6.736156 3.872428 7.371823 2.170508 3.444769 1.093941 3.923821 2.183908 3.432406 4.885145 4.651246 6.551613 6.650113 3.925080 5.757107 5.876114 5.423930 7.048292 7.328871 3.739817 3.011726 4.449895 7.085654 7.321678 8.455585 4.343228 0.000000 3.031551 5.354593 4.659710 4.744869 6.261298 6.812712 5.911379 7.092656 6.879954 7.599994 6.649422 8.157865 6.127166 7.785867 3.432948 2.174514 3.923821 1.093801 3.448810 2.179650 4.966408 6.345198 6.739007 7.941485 7.286896 8.656750 6.966682 7.628730 8.746137 8.917548 5.222130 6.092609 6.971484 7.192312 7.364204 8.760130 2.514170 5.017618 0.000000 3.031984 6.196753 4.569725 6.736984 6.559410 7.293998 6.449312 7.397781 7.738953 7.252129 6.386367 8.814750 5.058329 9.181424 3.438142 3.936512 2.177053 3.449493 1.093649 2.182467 6.071200 6.617159 8.198183 8.518381 6.392630 8.219129 6.980463 7.078541 9.102723 9.533440 4.442288 4.629342 5.424063 8.683434 9.092131 10.259952 5.030734 2.520980 4.352615 0.000000 C14H20BrN2O2P 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 0 339.03976099999977 AuxInfo=1/0/N:13,14,11,12,18,19,16,17,9,10,20,7,8,15,1,5,6,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(16,17)/CRV:5.3,6.3,7.3,8.3,11.3,14.3,18.1,20.4/rA:40BrP4OO1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s5;s6;s5s7;s6s8;s7;s8;s11;s12;s3;s15;s15;s16;s17;s1s18s19;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3551904 0.1143048 0.0964243 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= 13366 NPrTT= 65805 LenC2= 12007 LenP2D= 36840. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 249 RedAO= T EigKep= 7.76D-04 NBF= 249 NBsUse= 249 1.00D-06 EigRej= -1.00D+00 NBFU= 249 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1158.27539827722 -1157.91348332152 0.361914955697 -1158.36266365416 -0.449180332642 -1157.74948391163 0.613179742537 -1158.81158691624 -1.062103004610 -1158.81974619618 -0.008159279939 -1158.82404619975 -0.004300003576 -1158.82421564723 -0.000169447482 -1158.82429110385 -0.000075456619 -1158.82430584632 -0.000014742468 -1158.82431038952 -0.000004543194 -1158.82431160650 -0.000001216981 -1158.82431172756 -0.000000121061 -1158.82431173486 -0.000000007301 -1158.82431173544 -0.000000000577 -1158.82431173550 -0.000000000059 -1158.82431173550 -0.000000000005 -1158.82431174 17 1.144852212820e+03 -6.117753466334e+03 2.109950413401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 208033 IEndB= 208033 NGot= 402653184 MDV= 402524042 LenX= 402524042 LenY= 402461600 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. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652531 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= 810000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 121 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 4.06D+02 7.66D+00. AX will form 121 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 8.28D+01 1.56D+00. 120 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 8.57D-01 1.68D-01. 120 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.15D-03 6.45D-03. 78 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.58D-07 4.54D-05. 9 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.28D-11 3.30D-07. 1 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.54D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 569 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.663 -2.605 179.508 3.423 6.637 174.242 447.492 8.539 264.979 14.198 27.387 367.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5371.800S 2018-01-11T01:25:40.000+01:00 -76.49880 -18.80294 -18.74599 -14.03040 -14.02963 -9.98031 -9.96180 -9.95695 -9.95482 -9.94801 -9.94527 -9.92575 -9.92406 -9.92043 -9.91531 -9.90716 -9.90584 -9.88623 -9.88360 -6.46911 -4.68644 -4.68485 -4.68418 -0.96914 -0.91115 -0.89419 -0.87369 -0.79958 -0.74692 -0.71361 -0.70329 -0.69402 -0.67963 -0.65466 -0.61259 -0.58393 -0.58188 -0.57257 -0.55718 -0.53953 -0.52420 -0.51739 -0.49099 -0.48569 -0.44470 -0.43247 -0.42906 -0.42261 -0.40942 -0.39757 -0.39651 -0.39167 -0.39108 -0.37846 -0.36878 -0.36342 -0.35284 -0.34622 -0.34020 -0.33277 -0.33006 -0.32883 -0.32211 -0.31167 -0.30976 -0.30411 -0.30003 -0.29859 -0.29753 -0.28470 -0.26156 -0.25734 -0.25321 -0.24388 -0.23925 -0.22804 -0.21997 -0.20576 -0.05494 -0.05045 -0.04546 -0.03761 -0.00353 0.02134 0.03443 0.04480 0.04560 0.05093 0.05502 0.05933 0.07812 0.08731 0.08937 0.09125 0.09822 0.10513 0.11499 0.11566 0.11973 0.12419 0.12876 0.13468 0.14398 0.14827 0.15090 0.15239 0.16407 0.16542 0.16864 0.17250 0.17823 0.17976 0.19037 0.19308 0.19684 0.20065 0.20808 0.21204 0.22633 0.22859 0.23334 0.23941 0.24831 0.25557 0.26590 0.27038 0.27326 0.28223 0.28682 0.29418 0.30223 0.31119 0.31400 0.31980 0.32443 0.32688 0.33502 0.33955 0.34367 0.34586 0.35056 0.35877 0.35972 0.36994 0.37285 0.38338 0.38836 0.39775 0.39882 0.40185 0.40544 0.41295 0.41782 0.42199 0.43453 0.43608 0.44833 0.45161 0.45492 0.46413 0.46553 0.47398 0.48233 0.50518 0.52190 0.53023 0.54364 0.56045 0.57247 0.59817 0.60323 0.60963 0.61467 0.64684 0.65085 0.66638 0.69180 0.71979 0.72396 0.73951 0.76304 0.77016 0.80832 0.81858 0.83074 0.85396 0.86441 0.88461 0.88881 0.89993 0.90544 0.91889 0.94841 0.95283 0.96585 0.98262 0.98700 0.99531 1.00433 1.03602 1.04989 1.05742 1.07190 1.08667 1.08936 1.09436 1.11549 1.12945 1.14924 1.16053 1.17276 1.17773 1.18110 1.19579 1.25230 1.26341 1.28904 1.34293 1.36236 1.38353 1.38957 1.44945 1.46172 1.59679 1.76320 4.71384 4.73763 4.79076 6.29110 7.39836 22.26095 22.42562 22.44024 22.49913 22.55623 22.55693 22.56141 22.60831 22.60938 22.61822 22.65512 22.65708 22.67608 22.76040 31.46764 31.50124 41.50747 41.55615 166.66254 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 Br P O O N N 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 -0.000204 1.229346 -0.551633 -0.605195 -0.448004 -0.458705 -0.007136 -0.036945 -0.474322 -0.441315 -0.394956 -0.387532 -0.671035 -0.679751 0.372443 -0.334924 -0.370451 -0.158454 -0.157969 -0.231984 0.270167 0.271511 0.274235 0.250123 0.265434 0.243810 0.204462 0.210053 0.202084 0.211580 0.215100 0.231420 0.214996 0.208946 0.246221 0.214904 0.314879 0.255997 0.250610 0.252192 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 Br P O O N N C C C C C C C C C C C C C C -0.000204 1.229346 -0.551633 -0.605195 -0.448004 -0.458705 0.263031 0.234566 0.050036 0.067928 0.019559 0.026132 -0.009519 -0.009680 0.372443 -0.020045 -0.114454 0.092156 0.094223 -0.231984 0.00000 1.02083029e+00 5.76510804e-01 8.94405290e-01 2.84662931e+02 -2.60516764e+00 1.79508318e+02 3.42287287e+00 6.63712985e+00 1.74241811e+02 -9.6998 -6.3800 0.0005 0.0007 0.0010 3.8612 7.6678 19.7527 23.5137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.5389 19.2756 23.1699 33.8261 50.7911 60.0638 74.9418 84.1240 92.5809 101.2684 114.8271 143.8241 170.6113 188.6470 195.3163 221.6187 226.5751 253.6490 264.4350 278.7948 303.8933 325.1868 337.5016 345.1485 386.4556 403.3449 412.0722 416.7769 460.2069 475.8840 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