Gaussian 09 GINC-KIMIK2133 CBGUSER 000088520 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 342.2471219999999 0 1 AuxInfo=1/0/N:18,19,12,13,16,17,10,11,14,15,8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)/CRV:11.1,12.1,15.4,16.4/rA:43SSSP4P4OOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s4;s5;s4;s5;s10;s11;s1s3;s2s3;s6;s7;s16;s17;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18457.inp" -scrdir="/scratch/" chk=000088520.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088520 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 32 32 32 31 31 16 16 16 16 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 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 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 (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 1 2 2 3 3 4 4 4 5 5 5 6 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 14 5 15 14 15 6 8 10 7 9 11 16 17 12 20 21 13 22 23 24 25 26 27 28 29 30 31 32 33 18 34 35 19 36 37 38 39 40 41 42 43 2.1004 1.8101 2.0983 1.8106 1.8114 1.812 1.6223 1.5059 1.7935 1.6226 1.5048 1.7926 1.4159 1.4164 1.514 1.0957 1.0943 1.514 1.0938 1.0961 1.0938 1.0943 1.0941 1.0939 1.0943 1.0941 1.0935 1.0937 1.093 1.0933 1.5138 1.0937 1.0927 1.5137 1.0933 1.0921 1.0951 1.095 1.0936 1.095 1.0951 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 14 1 1 1 6 6 8 2 2 2 7 7 9 4 5 4 4 4 12 12 20 5 5 5 13 13 22 10 10 10 24 24 25 11 11 11 27 27 28 1 1 1 3 3 30 2 2 2 3 3 32 6 6 6 18 18 34 7 7 7 19 19 36 16 16 16 38 38 39 17 17 17 41 41 42 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 15 15 6 8 10 8 10 10 7 9 11 9 11 11 16 17 12 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 30 31 30 31 31 3 32 33 32 33 33 18 34 35 34 35 35 19 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 106.1181 105.9319 98.7668 111.5825 110.8894 108.2211 111.6312 103.6531 110.5892 109.6383 111.25 107.549 113.38 102.8369 111.7381 121.0311 119.5296 112.424 108.2374 110.5111 108.96 109.9143 106.597 112.4174 111.2706 107.8803 110.1076 108.656 106.2595 111.1192 110.7665 110.5399 107.6828 108.2854 108.3371 111.0408 110.7846 110.5651 107.6948 108.2987 108.3483 111.5312 108.3635 110.0937 108.4405 110.5911 107.7008 111.4127 108.0795 108.463 110.1949 109.578 109.057 109.0154 109.655 110.1372 109.7748 109.36 108.887 109.0114 110.0482 110.4483 109.3747 108.904 109.0317 110.5607 110.6383 110.9442 106.9346 108.7753 108.8759 110.5965 110.6215 110.9513 106.9214 108.7968 108.8403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 4 4 4 15 15 15 5 5 5 15 15 15 14 14 14 1 8 10 1 1 1 6 6 6 8 8 8 2 9 11 2 2 2 7 7 7 9 9 9 4 4 4 5 5 5 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 4 4 14 14 14 5 5 5 15 15 15 14 14 14 15 15 15 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 8 10 3 30 31 7 9 11 3 32 33 1 30 31 2 32 33 16 16 16 12 20 21 12 20 21 12 20 21 17 17 17 13 22 23 13 22 23 13 22 23 18 34 35 19 36 37 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 -86.5838 38.5359 159.9967 60.3643 -58.9278 -176.48 -68.8837 57.3328 -179.9999 -178.5555 60.2404 -57.8653 80.0038 -160.7499 -42.8681 179.4868 -60.5513 59.4527 -56.2388 179.055 60.0009 178.3512 -61.2477 55.1354 59.7648 -179.8342 -63.451 -60.0029 60.3981 176.7812 -54.1859 -179.1816 59.9978 177.6363 53.6035 -62.583 61.941 -62.0918 -178.2783 -59.998 175.9693 59.7827 179.9941 59.79 -60.0168 179.9964 60.0459 -60.3873 -61.3412 58.3092 178.4008 178.6757 -61.6739 58.4177 62.2081 -178.1415 -58.0499 -61.9141 57.7119 177.846 62.7612 -177.6127 -57.4787 178.7567 -61.6172 58.5168 -59.0983 59.1767 -179.8714 61.0319 179.3069 -59.7412 -179.5662 -61.2912 59.6607 -59.0982 59.1725 -179.927 61.2677 179.5383 -59.5611 -179.6674 -61.3967 59.5038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 213 258 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 43 43 43 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= 16653 NPrTT= 77494 LenC2= 13384 LenP2D= 37486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.70D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00414 0.00544 0.00564 0.00583 0.00586 0.00613 0.00749 0.00881 0.01078 0.01266 0.01307 0.01613 0.01843 0.03599 0.04064 0.04115 0.04995 0.05096 0.05286 0.05580 0.05632 0.05653 0.05669 0.05718 0.05769 0.05808 0.05824 0.05833 0.05843 0.06011 0.06382 0.07160 0.07567 0.07758 0.07990 0.08490 0.08716 0.08897 0.09627 0.10048 0.11069 0.11217 0.11590 0.12072 0.12184 0.12504 0.12686 0.12955 0.13302 0.13601 0.13664 0.14310 0.15087 0.15629 0.15767 0.15923 0.15985 0.15995 0.16000 0.16011 0.16029 0.16039 0.16066 0.16088 0.16151 0.16973 0.18238 0.20445 0.20822 0.21512 0.21818 0.21932 0.22270 0.22750 0.23075 0.23589 0.23908 0.25196 0.25393 0.25565 0.26096 0.26563 0.26748 0.27489 0.29393 0.30346 0.30661 0.31127 0.31306 0.31372 0.32601 0.33893 0.34086 0.34141 0.34224 0.34236 0.34242 0.34277 0.34314 0.34323 0.34328 0.34343 0.34346 0.34364 0.34378 0.34388 0.34409 0.34440 0.34453 0.34482 0.34501 0.34630 0.34763 0.34879 0.40272 0.42803 0.44057 0.46899 0.48703 0.68200 0.73319 0.82926 RFO step: Lambda=-4.49427571D-08. 1 2 3 0.00166430 0.00000121 0.00000000 0.00000062 0.00000002 0.00000002 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 A74 A75 A76 A77 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 4.41987 3.57311 4.41606 3.54568 3.55161 3.57273 3.26486 3.03143 3.53717 3.27671 3.03086 3.53594 2.82799 2.82106 2.91418 2.08564 2.08470 2.91404 2.08492 2.08570 2.08379 2.08612 2.08759 2.08371 2.08608 2.08734 2.08841 2.07926 2.08508 2.08046 2.88247 2.09202 2.08880 2.88193 2.09035 2.09149 2.08562 2.08461 2.08939 2.08508 2.08472 2.08932 1.66881 1.68239 1.73365 1.86020 1.91169 1.84483 2.05328 1.73033 2.04249 1.84369 1.93429 1.84789 2.03835 1.73249 2.04361 2.09334 2.08561 1.95235 1.84639 1.85785 1.95421 1.95509 1.89186 1.95276 1.85829 1.84541 1.95542 1.95420 1.89161 1.93810 1.94130 1.91135 1.89135 1.89283 1.88754 1.93913 1.94233 1.90975 1.89251 1.89217 1.88650 2.03566 1.88548 1.84562 1.83044 1.92467 1.94327 1.92653 1.90424 1.85953 1.89417 1.92948 1.94989 1.85225 1.89351 1.90656 1.95557 1.94011 1.91390 1.85529 1.90350 1.89520 1.95479 1.95606 1.89732 1.94364 1.92639 1.90725 1.90058 1.90126 1.88357 1.93522 1.93259 1.91379 1.89545 1.89309 1.89272 -2.06531 0.17335 2.38833 1.60072 -0.45404 -2.53624 -2.04480 0.17854 2.41139 1.58363 -0.49632 -2.60398 0.96771 3.05231 -1.13701 3.05237 -1.14476 0.99942 1.16887 -0.98399 3.08011 3.06443 -1.08661 0.92362 1.14088 -3.01015 -0.99993 -1.08552 1.04663 3.05686 1.18195 -0.97709 3.09274 3.04352 0.90178 -1.10792 1.13609 -1.00565 -3.01534 -1.07367 3.06777 1.05807 3.04030 0.93586 -1.14978 3.12210 1.01145 -1.05345 -1.08690 1.02100 3.10637 3.12712 -1.04816 1.03720 0.99751 3.10541 -1.09241 -1.08561 1.02517 3.10885 0.99986 3.11065 -1.08886 3.12938 -1.04302 1.04065 -1.08175 1.03145 3.10019 0.98202 3.09522 -1.11922 3.13033 -1.03966 1.02909 -1.06171 1.04356 3.13147 1.01563 3.12090 -1.07438 -3.12968 -1.02441 1.06349 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00002 -0.00005 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00003 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00006 0.00012 -0.00003 -0.00013 -0.00002 -0.00004 0.00000 -0.00010 -0.00005 -0.00013 -0.00005 0.00002 0.00002 0.00006 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00006 -0.00001 0.00007 -0.00013 0.00015 -0.00009 -0.00002 0.00006 -0.00031 0.00021 -0.00004 0.00013 0.00005 -0.00008 -0.00009 0.00007 0.00000 0.00006 0.00001 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-0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00053 0.00058 0.00063 0.00052 0.00057 0.00062 0.00066 0.00072 0.00077 0.00006 0.00006 0.00003 -0.00006 -0.00006 -0.00009 0.00010 0.00010 0.00007 -0.00007 -0.00003 -0.00013 0.00001 0.00004 0.00007 -0.00009 0.00003 0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00005 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00003 0.00001 0.00003 0.00003 -0.00011 0.00004 0.00000 0.00006 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00007 0.00009 -0.00005 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00004 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00001 -0.00002 0.00005 0.00002 0.00003 0.00001 -0.00003 -0.00006 0.00003 -0.00002 0.00002 0.00005 -0.00003 -0.00003 0.00001 -0.00006 0.00004 0.00010 -0.00004 0.00001 -0.00004 -0.00007 -0.00002 0.00002 0.00002 -0.00001 0.00006 -0.00006 0.00000 0.00001 0.00002 0.00001 0.00002 0.00018 0.00008 0.00012 0.00040 0.00042 0.00035 0.00012 0.00015 0.00009 -0.00002 -0.00002 -0.00007 -0.00022 -0.00022 -0.00017 0.00027 0.00030 0.00028 -0.00002 0.00000 0.00003 -0.00015 -0.00018 -0.00015 -0.00018 -0.00022 -0.00019 -0.00008 -0.00011 -0.00008 -0.00051 -0.00053 -0.00048 0.00043 0.00042 0.00045 0.00037 0.00035 0.00039 0.00039 0.00037 0.00040 -0.00012 -0.00008 -0.00014 0.00143 0.00149 0.00146 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 0.00032 0.00028 0.00036 0.00032 0.00028 0.00036 0.00029 0.00026 0.00033 0.00010 0.00009 0.00012 0.00009 0.00008 0.00011 0.00002 0.00000 0.00003 -0.00021 0.00003 -0.00001 -0.00002 -0.00009 0.00005 -0.00013 0.00004 -0.00008 -0.00009 -0.00013 -0.00005 0.00003 -0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00007 -0.00005 -0.00004 0.00008 -0.00010 0.00018 -0.00020 0.00002 0.00006 -0.00026 0.00019 -0.00003 0.00013 0.00005 -0.00012 -0.00002 0.00016 -0.00005 0.00007 0.00005 -0.00005 -0.00002 0.00001 0.00006 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 0.00002 0.00004 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00005 -0.00002 0.00004 0.00008 0.00003 0.00005 0.00013 -0.00006 -0.00006 -0.00008 -0.00008 0.00003 -0.00004 0.00000 -0.00002 0.00010 -0.00007 -0.00009 0.00006 0.00005 0.00003 0.00002 -0.00009 0.00003 0.00009 0.00005 -0.00012 0.00004 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00009 -0.00017 -0.00003 0.00036 0.00042 0.00037 -0.00056 -0.00045 -0.00050 0.00051 0.00053 0.00053 0.00003 -0.00003 0.00008 0.00059 0.00063 0.00045 -0.00024 -0.00003 -0.00001 -0.00019 -0.00024 -0.00017 -0.00034 -0.00038 -0.00032 -0.00014 -0.00018 -0.00012 -0.00051 -0.00064 -0.00060 0.00052 0.00047 0.00052 0.00079 0.00074 0.00079 0.00066 0.00061 0.00066 -0.00032 -0.00029 -0.00040 0.00213 0.00217 0.00216 0.00008 0.00007 0.00007 0.00005 0.00004 0.00004 0.00010 0.00008 0.00008 -0.00005 -0.00007 -0.00005 -0.00003 -0.00005 -0.00003 -0.00006 -0.00008 -0.00006 0.00085 0.00087 0.00099 0.00083 0.00085 0.00098 0.00095 0.00098 0.00110 0.00017 0.00014 0.00015 0.00004 0.00002 0.00002 0.00012 0.00010 0.00010 4.41966 3.57314 4.41605 3.54566 3.55152 3.57279 3.26473 3.03147 3.53710 3.27662 3.03074 3.53589 2.82802 2.82103 2.91422 2.08563 2.08471 2.91403 2.08492 2.08570 2.08378 2.08612 2.08759 2.08372 2.08608 2.08734 2.08841 2.07926 2.08511 2.08044 2.88245 2.09200 2.08882 2.88192 2.09034 2.09151 2.08563 2.08460 2.08941 2.08508 2.08472 2.08932 1.66874 1.68234 1.73361 1.86028 1.91160 1.84501 2.05308 1.73035 2.04255 1.84344 1.93448 1.84786 2.03848 1.73254 2.04349 2.09332 2.08577 1.95231 1.84646 1.85791 1.95416 1.95507 1.89187 1.95281 1.85827 1.84540 1.95544 1.95418 1.89158 1.93807 1.94127 1.91132 1.89137 1.89286 1.88757 1.93915 1.94231 1.90976 1.89251 1.89216 1.88652 2.03564 1.88544 1.84557 1.83042 1.92471 1.94334 1.92657 1.90429 1.85965 1.89411 1.92941 1.94981 1.85217 1.89353 1.90652 1.95557 1.94009 1.91400 1.85521 1.90341 1.89526 1.95484 1.95609 1.89734 1.94355 1.92643 1.90734 1.90063 1.90114 1.88361 1.93522 1.93256 1.91381 1.89544 1.89310 1.89273 -2.06522 0.17318 2.38829 1.60108 -0.45362 -2.53587 -2.04535 0.17809 2.41089 1.58414 -0.49579 -2.60346 0.96774 3.05228 -1.13694 3.05296 -1.14412 0.99987 1.16864 -0.98403 3.08010 3.06423 -1.08684 0.92345 1.14053 -3.01054 -1.00024 -1.08566 1.04645 3.05675 1.18143 -0.97773 3.09214 3.04404 0.90225 -1.10740 1.13688 -1.00491 -3.01456 -1.07302 3.06838 1.05873 3.03998 0.93557 -1.15019 3.12423 1.01362 -1.05129 -1.08682 1.02107 3.10643 3.12717 -1.04812 1.03724 0.99761 3.10549 -1.09233 -1.08566 1.02511 3.10880 0.99983 3.11060 -1.08889 3.12932 -1.04310 1.04060 -1.08090 1.03232 3.10118 0.98286 3.09608 -1.11824 3.13128 -1.03868 1.03018 -1.06154 1.04371 3.13161 1.01567 3.12092 -1.07436 -3.12957 -1.02431 1.06359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.006188 0.001664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.042889e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 14 5 15 14 15 6 8 10 7 9 11 16 17 12 20 21 13 22 23 24 25 26 27 28 29 30 31 32 33 18 34 35 19 36 37 38 39 40 41 42 43 2.3389 1.8908 2.3369 1.8763 1.8794 1.8906 1.7277 1.6042 1.8718 1.734 1.6039 1.8711 1.4965 1.4928 1.5421 1.1037 1.1032 1.542 1.1033 1.1037 1.1027 1.1039 1.1047 1.1027 1.1039 1.1046 1.1051 1.1003 1.1034 1.1009 1.5253 1.1071 1.1053 1.5251 1.1062 1.1068 1.1037 1.1031 1.1057 1.1034 1.1032 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 14 1 1 1 6 6 8 2 2 2 7 7 9 4 5 4 4 4 12 12 20 5 5 5 13 13 22 10 10 10 24 24 25 11 11 11 27 27 28 1 1 1 3 3 30 2 2 2 3 3 32 6 6 6 18 18 34 7 7 7 19 19 36 16 16 16 38 38 39 17 17 17 41 41 42 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 14 15 15 6 8 10 8 10 10 7 9 11 9 11 11 16 17 12 20 21 20 21 21 13 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 30 31 30 31 31 3 32 33 32 33 33 18 34 35 34 35 35 19 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 95.6158 96.3936 99.331 106.5815 109.532 105.7009 117.6444 99.1407 117.0259 105.6357 110.8266 105.8765 116.7889 99.2644 117.0901 119.9395 119.4964 111.8615 105.7901 106.4472 111.9678 112.0186 108.3957 111.8847 106.4725 105.7344 112.0371 111.9673 108.3813 111.0447 111.2285 109.5125 108.3666 108.451 108.1481 111.1042 111.2874 109.4208 108.433 108.4135 108.0883 116.6346 108.0299 105.7461 104.8765 110.2754 111.3409 110.3821 109.1049 106.543 108.5278 110.5509 111.7205 106.1261 108.4899 109.238 112.0458 111.16 109.6584 106.3002 109.0625 108.5868 112.0013 112.0742 108.7084 111.3622 110.3741 109.2776 108.8953 108.9341 107.9207 110.8798 110.7291 109.6524 108.6012 108.466 108.4449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 4 4 4 15 15 15 5 5 5 15 15 15 14 14 14 1 8 10 1 1 1 6 6 6 8 8 8 2 9 11 2 2 2 7 7 7 9 9 9 4 4 4 5 5 5 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 4 4 14 14 14 5 5 5 15 15 15 14 14 14 15 15 15 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 11 11 11 11 11 11 11 11 11 16 16 16 17 17 17 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 8 10 3 30 31 7 9 11 3 32 33 1 30 31 2 32 33 16 16 16 12 20 21 12 20 21 12 20 21 17 17 17 13 22 23 13 22 23 13 22 23 18 34 35 19 36 37 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 -118.3334 9.9319 136.841 91.7146 -26.0143 -145.3159 -117.1581 10.2296 138.1626 90.7355 -28.4371 -149.1973 55.4458 174.8842 -65.146 174.8879 -65.5898 57.2626 66.9715 -56.3786 176.4771 175.5786 -62.2579 52.9198 65.3674 -172.4691 -57.2915 -62.1957 59.9678 175.1454 67.7205 -55.9833 177.2009 174.3807 51.6679 -63.4792 65.0934 -57.6194 -172.7665 -61.517 175.7702 60.623 174.1962 53.6208 -65.8777 178.8829 57.9516 -60.3581 -62.2748 58.4991 177.9817 179.1708 -60.0554 59.4272 57.153 177.9269 -62.5905 -62.201 58.738 178.1239 57.288 178.227 -62.3871 179.3001 -59.7609 59.6251 -61.9798 59.0976 177.628 56.2658 177.3433 -64.1264 179.3545 -59.5681 58.9623 -60.8316 59.7918 179.4197 58.1913 178.8147 -61.5574 -179.3177 -58.6944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.2471219999999 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0.84231 1.79109 1.80968 1.79521 0.21205 0.20895 0.21161 0.60690 0.84663 0.65708 0.32249 0.83411 0.47441 0.74224 1.22731 0.95372 1.02662 1.01011 0.41809 1.83201 1.83318 1.83146 0.16427 0.16387 0.16470 0.59739 0.60994 0.58535 0.34439 0.23543 0.30615 0.74224 1.22730 0.95379 1.02651 1.00651 0.42461 1.83214 1.83261 1.83202 0.16376 0.16438 0.16466 0.60764 0.59475 0.59122 0.38941 0.21620 0.30165 1.13223 0.85954 0.92227 0.95223 1.21837 1.09431 1.17112 0.40276 0.27659 0.42849 1.13223 0.85954 0.92121 0.95152 1.28385 1.01793 1.18266 0.47625 0.20999 0.43465 1.13255 0.85917 0.95285 1.00941 1.12911 1.11539 1.13832 0.44302 0.41357 0.42030 1.13256 0.85915 0.95491 1.00303 1.16579 1.06653 1.14747 0.46238 0.38241 0.42626 1.17412 0.81424 0.71317 0.72882 0.89764 0.92543 0.92667 0.18041 0.17100 0.17327 1.17411 0.81424 0.71219 0.73196 0.88153 0.94704 0.92434 0.10607 0.24304 0.17829 1.17418 0.81437 0.72467 0.67576 0.90033 0.91907 0.91234 0.15976 0.18652 0.16395 1.17418 0.81437 0.72452 0.67608 0.86552 0.93996 0.92622 0.12423 0.20383 0.18242 1.17424 0.81419 0.71319 0.90121 0.93665 0.87430 0.88598 0.25811 0.19869 0.17565 1.17418 0.81423 0.70865 0.91224 0.83730 0.97758 0.89465 0.10276 0.28204 0.14262 1.17432 0.81427 0.74848 0.57361 0.89908 0.81272 0.91252 0.09917 0.05486 0.13593 1.17431 0.81426 0.74751 0.57624 0.95158 0.76747 0.90679 0.14989 0.01653 0.13176 1.17419 0.81433 0.72763 0.67061 0.92444 0.91414 0.89617 0.21306 0.18468 0.15358 1.17419 0.81433 0.72749 0.66871 0.93894 0.89614 0.89936 0.23547 0.15328 0.15880 0.50664 0.19642 0.51123 0.24286 0.51091 0.23693 0.50678 0.19414 0.51351 0.25428 0.50934 0.22745 0.51259 0.25596 0.51338 0.25421 0.50948 0.22855 0.51244 0.25378 0.50226 0.12786 0.50416 0.17267 0.50922 0.18529 0.50757 0.16009 0.52007 0.26417 0.52474 0.26956 0.51945 0.25458 0.52448 0.26601 0.51056 0.24553 0.51158 0.25457 0.51232 0.28607 0.51179 0.25607 0.51161 0.25427 0.51192 0.27943 0.8948 6.9124 1.2911 7.0886 -154.1802 -148.8412 -164.6848 2.1996 -25.9136 -3.4578 1.7218 7.0609 -8.7827 2.1996 -25.9136 -3.4578 71.6382 102.0987 -0.7806 -16.4644 167.8141 -9.9993 14.4440 43.7593 15.7325 21.5445 -10580.1111 -2478.7792 -961.5337 -135.0382 -421.3726 67.4943 -61.7976 139.7698 -13.1459 -2390.3878 -2072.6043 -592.4599 28.3903 11.1254 -21.6297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.2471219999999 AuxInfo=1/0/N:18,12,16,10,8,6,4;19,13,17,11,9,7,5;14,15,1,2,3/E:;;(1,2)(3,4)/CRV:2*5.1;3.1,4.1/rA:43S1S1SPPOOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s4;s5;s10;s11;s1s3;s2s3;s6;s7;s16;s17;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.263572 0.000000 3.208363 3.092864 0.000000 2.338892 6.627191 4.153218 0.000000 5.531060 2.336877 4.056069 6.357574 0.000000 3.280500 6.600650 4.714490 1.727687 5.723784 0.000000 6.510987 3.263714 4.527454 6.856974 1.733961 6.131979 0.000000 3.248474 6.799010 3.931978 1.604165 6.786053 2.851333 6.979224 0.000000 4.464439 3.270861 3.944076 5.175553 1.603864 4.387379 2.843564 5.896629 0.000000 3.368010 8.280757 5.892523 1.871792 7.953733 2.741526 8.573351 2.967445 6.611182 0.000000 7.114898 3.369651 5.801782 8.081493 1.871139 7.320645 2.748171 8.622399 2.967634 9.564825 0.000000 4.798347 9.408444 6.968214 2.833973 8.864327 3.213084 9.267628 3.501812 7.520474 1.542116 10.482197 0.000000 7.928244 4.797923 6.881566 8.586445 2.833734 7.545534 3.215535 9.210463 3.496649 9.974086 1.542044 10.729698 0.000000 1.890806 4.598510 1.879430 3.148189 5.452959 4.282800 6.160113 3.096320 4.871057 4.573673 7.162574 5.822930 8.178323 0.000000 3.458764 1.876293 1.890610 5.079616 3.155630 5.355385 4.264559 5.367383 3.151555 6.631794 4.589769 7.873072 5.845665 2.873830 0.000000 3.782156 5.655520 4.202736 2.793781 4.500489 1.496509 4.713433 3.467203 3.309137 4.190995 6.105905 4.642108 6.276001 4.400914 4.762671 0.000000 6.186663 3.760073 3.970741 6.172167 2.790019 5.581058 1.492839 6.008070 3.441607 7.967368 4.191208 8.541549 4.637252 5.609485 4.358750 4.184654 0.000000 5.119300 6.550555 5.589377 4.061474 4.916743 2.415413 4.979458 4.808707 3.715158 5.082889 6.218243 5.238890 6.007447 5.900395 5.928104 1.525335 4.650604 0.000000 7.608790 5.047070 5.305480 7.339816 4.066479 6.670462 2.415023 7.006330 4.820032 9.111265 5.092541 9.506312 5.272822 6.951766 5.827337 5.256255 1.525054 5.473746 0.000000 3.440902 8.572462 6.035353 2.417848 8.527265 3.689857 9.202312 3.172828 7.260392 1.103673 10.164886 2.206717 10.701002 4.473258 6.821432 5.059642 8.568498 6.085607 9.746730 0.000000 3.354465 8.260664 6.190677 2.426909 7.814690 2.850133 8.601223 3.828886 6.367140 1.103176 9.294689 2.206972 9.651896 4.909563 6.621834 4.277172 8.176695 5.006978 9.390686 1.789847 0.000000 7.773063 3.345539 6.057880 8.775697 2.426758 8.117388 2.859333 9.162038 3.829501 10.349517 1.103291 11.275765 2.207226 7.579790 4.906663 6.857001 4.285595 7.048454 5.002760 10.902030 10.151278 0.000000 6.986238 3.455861 5.991093 8.210684 2.416483 7.537396 3.696608 8.881364 3.177108 9.585104 1.103704 10.609814 2.206669 7.168293 4.504874 6.472850 5.058455 6.653999 6.091976 10.130849 9.222418 1.789803 0.000000 5.109617 9.335477 7.105570 3.058937 8.525383 2.808123 8.850703 3.838090 7.148774 2.194386 10.076618 1.102694 10.178588 6.199950 7.936467 4.144561 8.167302 4.462026 9.062178 3.120945 2.548275 10.904609 10.259779 0.000000 5.156607 9.587068 6.943495 3.028532 9.155189 3.630552 9.401673 3.148544 7.930282 2.197637 10.858781 1.103929 11.151983 5.841879 8.082590 4.915705 8.521306 5.615147 9.389113 2.568982 3.123501 11.579205 11.061730 1.789336 0.000000 5.542507 10.358585 7.942454 3.810465 9.826066 4.194695 10.301405 4.508495 8.430492 2.176357 11.395598 1.104705 11.620462 6.673904 8.769089 5.652732 9.619526 6.145687 10.595833 2.539393 2.560057 12.223035 11.465752 1.790916 1.788498 0.000000 8.269831 5.100580 6.981913 8.683372 3.059113 7.585097 2.808591 9.167494 3.828760 10.145308 2.195040 10.784877 1.102651 8.393762 6.209851 6.210093 4.140610 5.858390 4.503595 10.909312 9.917041 2.550253 3.121419 10.187248 11.125596 11.719240 0.000000 7.508824 5.165146 6.901104 8.077967 3.031514 6.923509 3.634995 8.852997 3.145911 9.330645 2.198299 10.050315 1.103908 7.999708 5.881715 5.744135 4.908941 5.335508 5.664006 10.106900 8.931719 3.124279 2.567976 9.456184 10.549096 10.891578 1.790032 0.000000 8.875572 5.542069 7.857524 9.629504 3.809291 8.583537 4.196446 10.290392 4.505249 10.972139 2.175015 11.746515 1.104574 9.149934 6.697752 7.346146 5.648914 7.021111 6.175717 11.692906 10.597734 2.557565 2.539115 11.185483 12.202963 12.610792 1.790352 1.787698 0.000000 2.467794 5.423656 2.412488 2.861121 6.158106 4.212758 6.628501 2.315244 5.564191 4.275139 7.948043 5.350940 8.883808 1.105142 3.832765 4.464595 5.850188 5.987817 7.057565 4.110418 4.846651 8.345965 8.055846 5.803912 5.182906 6.224920 8.992074 8.696362 9.898784 0.000000 2.432072 4.816405 2.485183 4.054822 6.032014 5.276933 6.863240 4.016603 5.562534 5.237189 7.620900 6.572600 8.758156 1.100299 3.085111 5.450318 6.417822 6.929094 7.770107 4.949321 5.514306 7.976745 7.510443 7.051941 6.606100 7.327757 9.055284 8.626647 9.669224 1.821272 0.000000 3.006561 2.468421 2.473378 4.635005 2.908662 4.692865 4.248850 5.232387 2.411829 6.075856 4.326771 7.321323 5.418577 3.067917 1.103377 4.146130 4.472274 5.207673 5.993423 6.377051 5.922635 4.880241 4.162143 7.306622 7.660611 8.183493 5.866796 5.265956 6.290534 4.041940 3.436939 0.000000 3.672523 2.430814 2.499555 5.605128 4.088994 6.102233 5.267807 5.893379 4.105157 7.007203 5.296510 8.353028 6.640954 3.016625 1.100930 5.691457 5.399778 6.899488 6.834797 7.043240 6.971767 5.545014 5.037628 8.531828 8.573363 9.179852 7.097149 6.696580 7.402542 4.052593 2.820260 1.824442 0.000000 4.152648 5.646031 3.916459 2.970259 4.680401 2.125068 4.560336 3.086734 3.803118 4.563530 6.394387 4.894642 6.634836 4.311827 4.853784 1.107051 3.704371 2.195415 4.639521 5.335303 4.888487 7.004527 6.883577 4.474923 4.919908 5.973038 6.426127 6.255648 7.733209 4.184034 5.404649 4.471271 5.811108 0.000000 3.295456 4.688007 3.570857 3.077020 3.591727 2.133398 4.115766 3.850623 2.317915 4.566048 5.215853 5.310295 5.550864 3.920864 3.794262 1.105343 3.832674 2.183036 5.118883 5.321979 4.516174 5.986256 5.493279 4.934360 5.653318 6.283437 5.621818 5.057209 6.610329 4.247115 4.892890 3.097191 4.734026 1.808497 0.000000 5.561471 4.205539 3.826559 5.277215 3.004788 4.552659 2.128570 5.204750 3.098982 7.023156 4.577615 7.521995 4.879863 5.207458 4.365798 3.133516 1.106164 3.597162 2.193936 7.692931 7.233508 4.909133 5.357239 7.100419 7.529423 8.596076 4.446258 4.903145 5.957421 5.374408 6.132247 4.276468 5.451726 2.648164 2.931194 0.000000 5.838457 3.216439 3.198007 6.027757 3.016406 5.749346 2.122914 5.708803 3.744371 7.881612 4.541362 8.566732 5.288040 4.966387 3.768109 4.500841 1.106767 5.267771 2.195304 8.353739 8.158893 4.521533 5.283933 8.331328 8.484830 9.647923 4.928922 5.612712 6.269551 5.208415 5.683140 4.130714 4.727910 3.942973 4.062045 1.798306 0.000000 5.776953 7.518106 6.308912 4.307415 5.926673 2.687861 5.799818 4.901380 4.797048 5.129902 7.233110 4.956177 6.944790 6.519560 6.861298 2.184297 5.293597 1.103660 5.909955 6.171783 5.171035 8.025992 7.719356 4.061011 5.243467 5.833962 6.695432 6.282823 7.944644 6.437936 7.581722 6.194994 7.825935 2.535164 3.106420 4.214266 5.923260 0.000000 5.161710 6.849420 6.094462 4.334461 5.150211 2.648577 5.502405 5.374409 3.764536 5.072394 6.265446 5.305169 5.978504 6.242981 6.161351 2.171442 5.418569 1.103130 6.332296 6.101356 4.761077 7.203659 6.554515 4.501932 5.878231 6.087601 5.991719 5.152772 6.917847 6.448848 7.200723 5.293274 7.062124 3.106040 2.526016 4.428271 6.028026 1.795411 0.000000 5.742918 6.212036 5.682990 4.922454 4.349173 3.387026 4.185291 5.513265 3.398396 6.109823 5.516628 6.308401 5.174572 6.323403 5.912239 2.159328 3.974451 1.105656 4.669308 7.075325 6.042074 6.296978 6.083676 5.543315 6.621865 7.237224 4.901171 4.581021 6.187664 6.478804 7.338775 5.257579 6.950716 2.554328 2.506709 3.010013 4.760864 1.797901 1.786047 0.000000 8.095020 5.721734 6.101277 7.692773 4.326611 6.792802 2.671879 7.497038 4.953271 9.374714 5.131277 9.669853 4.981485 7.656938 6.497110 5.334617 2.177774 5.237137 1.103378 10.105873 9.588477 5.140085 6.178759 9.110318 9.612026 10.736413 4.081844 5.303972 5.846865 7.775140 8.528148 6.503406 7.545470 4.829674 5.284559 2.538030 3.110941 5.611935 6.054723 4.305150 0.000000 8.287924 5.038554 5.730452 8.226307 4.329362 7.645196 2.660808 7.857801 5.375663 10.034078 5.091569 10.503226 5.372696 7.497362 6.111477 6.234542 2.175728 6.494940 1.103185 10.618446 10.303617 4.764386 6.108570 10.098478 10.378576 11.595720 4.592837 5.956949 6.155125 7.664577 8.213771 6.406974 7.040790 5.643715 5.983604 3.108200 2.540171 6.983528 7.301775 5.664001 1.791927 0.000000 7.723956 5.686587 5.394851 7.211730 4.926289 6.658898 3.388821 6.663531 5.510570 8.974551 6.119785 9.258200 6.331784 6.944158 6.249292 5.347003 2.163869 5.655864 1.105623 9.576142 9.375921 6.048056 7.081964 8.850840 9.018803 10.356556 5.572010 6.652835 7.259608 6.877703 7.795218 6.473513 7.234852 4.544486 5.384798 2.541820 2.539208 5.926770 6.624069 4.977007 1.792385 1.791991 0.000000 0.3417694 0.1296444 0.1155931 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= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16653 NPrTT= 77494 LenC2= 13693 LenP2D= 38097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.61D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 268 268 268 268 268 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2570.76304034659 -2569.79362563734 0.969414709250 -2571.15198943681 -1.358363799468 -2571.57514946925 -0.423160032441 -2571.61375823563 -0.038608766381 -2571.63516420547 -0.021405969837 -2571.63567273323 -0.000508527762 -2571.63580927201 -0.000136538784 -2571.63582105473 -0.000011782714 -2571.63582909292 -0.000008038199 -2571.63620181103 -0.000372718103 -2571.63619715324 0.000004657792 -2571.63620326417 -0.000006110930 -2571.63620319199 0.000000072177 -2571.63620330652 -0.000000114533 -2571.63620330878 -0.000000002259 -2571.63620330932 -0.000000000540 -2571.63620330935 -0.000000000031 -2571.63620330936 -0.000000000003 -2571.63620331 19 2.565648694076e+03 -1.087820158819e+04 3.343948097458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115431. IVT= 254380 IEndB= 254380 NGot= 4160749568 MDV= 3408492818 LenX= 3408492818 LenY= 3408415093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.52060590e-01 2.71954168e+00 5.07943066e-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 16 16 16 15 15 8 8 8 8 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 0.025902076 0.007752317 0.077748073 -0.030404492 0.003033576 -0.068647324 -0.004006891 -0.009272520 -0.045731888 -0.020948464 0.008254562 0.019056210 0.018858338 0.002155811 -0.026616920 0.020208375 0.020408220 -0.043972120 -0.008643816 0.027748087 0.048553156 -0.041806584 -0.066295060 -0.058319799 0.027910655 -0.070832693 0.059171701 -0.009494410 0.013144350 0.034222590 0.009577491 0.004100789 -0.037360012 -0.002676909 0.002644858 -0.010772961 0.004993780 0.002436554 0.010414404 -0.006069975 -0.015449070 -0.008767768 0.009329138 -0.000891219 0.036846003 0.018678031 0.021544571 0.002736920 -0.012022473 0.030245176 -0.001619081 0.000165999 -0.001711466 -0.007207326 0.001188447 -0.000724246 0.007765362 -0.000252352 -0.005461753 0.003651725 0.003062942 0.004224562 0.006201500 -0.003471865 0.004302621 -0.004575403 -0.001101234 -0.005316154 -0.003720076 0.001525763 0.005268078 -0.005377417 -0.003383110 -0.003126488 -0.004155903 -0.003675346 0.002966928 0.003983049 0.000955892 0.005666573 0.005078350 0.003046746 -0.003916925 0.003800485 0.003646812 0.001406105 -0.004582784 -0.001826007 -0.002501931 -0.006786543 0.000600023 0.002369384 0.008921548 -0.003569339 0.003165743 0.006434236 0.002706214 -0.004038899 0.004320165 0.006989494 -0.002959608 0.008541947 -0.005822360 0.007199547 0.008182438 -0.007989870 -0.002150520 -0.008111049 0.006254572 0.003254287 -0.009608738 0.004110908 -0.003855140 -0.002145009 -0.004200114 0.003237821 -0.002779201 0.003425058 0.005705738 0.003533414 -0.004808574 -0.001586758 0.003326011 0.005209055 0.002074148 0.001956674 -0.002171625 0.005780044 -0.003588641 0.077748073 0.019666684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2571.75391746021 -2571.75393122054 -0.000013760328 -2571.75392799290 0.000003227638 -2571.75393155320 -0.000003560300 -2571.75393157806 -0.000000024856 -2571.75393158745 -0.000000009390 -2571.75393158830 -0.000000000848 -2571.75393158840 -0.000000000100 -2571.75393158837 0.000000000029 -2571.75393159 9 2.562896550035e+03 -1.083917348973e+04 3.327446295784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115431. IVT= 254380 IEndB= 254380 NGot= 4160749568 MDV= 3408492818 LenX= 3408492818 LenY= 3408415093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 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 V V V V V V V V V V -88.101874 -88.088965 -88.084708 -76.476911 -76.466043 -18.795952 -18.784200 -18.753065 -18.741856 -9.957565 -9.953729 -9.950952 -9.939737 -9.938724 -9.930412 -9.909516 -9.901562 -9.895136 -9.881888 -7.702083 -7.689275 -7.685397 -6.449574 -6.438717 -5.724853 -5.721230 -5.711980 -5.711501 -5.709015 -5.708367 -5.704292 -5.698920 -5.693963 -4.666804 -4.665824 -4.663757 -4.655935 -4.654942 -4.652939 -0.949087 -0.936643 -0.883590 -0.871966 -0.752594 -0.731038 -0.721821 -0.711382 -0.691721 -0.678319 -0.652266 -0.614223 -0.599993 -0.576291 -0.566796 -0.553725 -0.535818 -0.512258 -0.499696 -0.445572 -0.435118 -0.433235 -0.425439 -0.422835 -0.421053 -0.412746 -0.409035 -0.400853 -0.391646 -0.384024 -0.372990 -0.368005 -0.363763 -0.353972 -0.350254 -0.345552 -0.344290 -0.334963 -0.332962 -0.330268 -0.328039 -0.324653 -0.322085 -0.317546 -0.312093 -0.302884 -0.299934 -0.287117 -0.285142 -0.253574 -0.246529 -0.241770 -0.235314 -0.234684 -0.228362 -0.222378 -0.210534 -0.194848 -0.086271 -0.075803 -0.028299 -0.022203 -0.014288 -0.002892 0.019194 0.023252 0.028937 0.036403 0.056100 0.061444 0.078302 0.081080 0.092644 0.100135 0.107636 0.109742 0.113347 0.121537 0.126471 0.128249 0.137623 0.145864 0.152531 0.154539 0.159473 0.160012 0.162439 0.165590 0.168462 0.175485 0.178414 0.180491 0.181883 0.183773 0.185925 0.189592 0.191021 0.195897 0.215270 0.228714 0.242615 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6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74111 1.22724 0.97894 1.00811 1.07556 0.89102 1.80379 1.79644 1.79303 0.21086 0.21214 0.21225 0.75489 0.65678 0.62263 0.85143 0.68769 0.49051 0.74112 1.22724 0.97901 1.00793 1.07817 0.89886 1.79279 1.79618 1.80422 0.21216 0.21203 0.21080 0.62130 0.65563 0.76021 0.47668 0.65895 0.86409 0.74109 1.22729 0.97826 1.00841 1.08141 0.84338 1.78813 1.80508 1.80094 0.21282 0.21011 0.21101 0.56338 0.78134 0.72572 0.31121 0.77990 0.67977 0.74234 1.22717 0.95574 1.02575 1.02689 0.47926 1.83036 1.82702 1.83110 0.16553 0.16670 0.16462 0.56298 0.51295 0.57828 0.40164 0.41252 0.13589 0.74234 1.22716 0.95580 1.02567 1.02705 0.48260 1.83271 1.82680 1.82890 0.16407 0.16676 0.16600 0.60301 0.51052 0.53993 0.20688 0.40765 0.33798 1.13247 0.85936 0.93810 0.96817 1.05842 1.14058 1.18821 0.33802 0.41293 0.48322 1.13247 0.85936 0.93863 0.96629 1.14098 1.13067 1.11497 0.42886 0.41277 0.38699 1.13273 0.85908 0.96294 1.02281 1.18415 1.15911 0.95941 0.50619 0.48566 0.35018 1.13271 0.85911 0.95992 1.03002 1.05269 1.16480 1.08974 0.39908 0.48978 0.44551 1.17427 0.81426 0.71557 0.75630 0.85176 0.91644 0.91439 0.13231 0.15564 0.20174 1.17427 0.81426 0.71591 0.75706 0.85013 0.91944 0.91344 0.14690 0.15305 0.18591 1.17423 0.81441 0.72420 0.68378 0.89718 0.87247 0.93983 0.17638 0.13671 0.21441 1.17423 0.81442 0.72418 0.68446 0.93070 0.86998 0.90940 0.21219 0.13342 0.17940 1.17440 0.81419 0.71125 0.90695 0.86041 0.94462 0.81300 0.20040 0.27975 0.16975 1.17438 0.81421 0.71194 0.90847 0.76866 0.93449 0.91916 0.11179 0.26144 0.22920 1.17445 0.81421 0.74962 0.62020 0.71090 0.92430 0.93425 0.05067 0.12155 0.12689 1.17446 0.81422 0.75069 0.60476 0.81767 0.92666 0.82222 0.09711 0.10885 0.08796 1.17423 0.81435 0.72801 0.67282 0.92128 0.88604 0.90802 0.20113 0.15911 0.19199 1.17423 0.81436 0.72695 0.67803 0.92082 0.88593 0.91108 0.20460 0.15380 0.18944 0.50472 0.22951 0.50446 0.22893 0.50425 0.22795 0.50429 0.22623 0.50735 0.24180 0.50744 0.25052 0.50862 0.26426 0.50736 0.24259 0.50733 0.25031 0.50829 0.26119 0.49366 0.15467 0.50549 0.18460 0.49480 0.15414 0.50547 0.19455 0.51480 0.27575 0.50624 0.20308 0.51550 0.25648 0.51145 0.25400 0.50965 0.27163 0.50859 0.25904 0.50665 0.28386 0.50884 0.26425 0.50855 0.26044 0.50623 0.27821 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 S S S P P O O O O 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 -0.014412 0.002643 0.250765 0.953261 0.948186 -0.519463 -0.511994 -0.622275 -0.623373 -0.632681 -0.630354 -0.633582 -0.632372 -0.874729 -0.833730 -0.227033 -0.204596 -0.656974 -0.659234 0.265766 0.266604 0.267798 0.269477 0.250849 0.242038 0.227113 0.250050 0.242358 0.230517 0.351665 0.309907 0.351058 0.299981 0.209457 0.290678 0.228022 0.234544 0.218724 0.232371 0.209483 0.226901 0.231017 0.215566 0.00000 7.48961142e-01 2.37895977e-01 8.12088413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9037 0.6047 2.0641 2.8723 -132.1005 -147.3989 -159.8349 5.7157 -3.6301 -1.3082 14.3443 -0.9541 -13.3901 5.7157 -3.6301 -1.3082 -28.9280 33.1423 94.4175 -11.4562 14.8153 113.0011 9.9456 26.0070 12.2187 -16.2774 -7987.1216 -2542.0321 -1777.2838 -161.4690 217.5149 -198.5888 -188.0077 239.3783 -259.1405 -1975.8473 -1762.2644 -724.5255 -66.6523 117.3981 -19.4049 0 -2571.7539316 9.005E-9 1.248E-5 10.6646286,-0.709382,-9.9552466,4.2495032,-2.6989009,-0.9726267 C01 [X(C10H24O4P2S3)] 0.7489611 0.237896 0.8120884 @ 0.000002182 0.000011652 0.000001275 0.000012310 0.000026938 0.000013080 -0.000010450 0.000005176 -0.000012058 0.000011074 0.000006764 0.000057260 -0.000016293 -0.000044262 -0.000032232 -0.000017293 -0.000037070 -0.000012146 -0.000037303 0.000012511 0.000009041 0.000010232 0.000015925 -0.000026937 0.000024815 0.000005190 -0.000005498 -0.000002476 -0.000007229 0.000001304 -0.000001284 0.000015868 0.000009616 -0.000002279 0.000013409 0.000001028 0.000003067 -0.000012286 -0.000001525 -0.000026411 -0.000008149 0.000001160 0.000021093 -0.000009505 0.000028201 -0.000006414 0.000006667 -0.000036510 0.000022252 -0.000009102 0.000002049 -0.000003331 -0.000013846 0.000014358 0.000003898 -0.000002367 -0.000002248 -0.000000378 0.000006840 0.000002723 0.000001196 0.000002121 0.000003061 -0.000001021 -0.000001352 -0.000004102 -0.000001423 -0.000004954 -0.000005049 0.000001478 -0.000000037 -0.000000546 0.000001799 0.000000179 0.000001312 0.000001250 0.000000994 0.000001406 0.000000788 0.000000049 -0.000001257 0.000000329 -0.000000047 -0.000002230 0.000000595 -0.000001336 -0.000002303 0.000004723 0.000007659 0.000002563 0.000004846 0.000003350 0.000005121 -0.000007008 -0.000000434 -0.000008540 -0.000006832 0.000006908 -0.000004118 0.000002727 0.000003066 -0.000002125 0.000001242 -0.000000007 0.000019406 0.000005399 0.000002130 0.000001632 -0.000009166 -0.000007183 0.000002542 0.000001799 0.000002527 -0.000004671 0.000004596 0.000000728 -0.000005891 0.000001248 0.000011470 -0.000006089 0.000001304 -0.000003941 0.000000530 0.000000796 -0.000003139 -0.000001521 0.000002324 -0.000001873 -0.000001072 342.2471219999999 AuxInfo=1/0/N:18,12,16,10,8,6,4;19,13,17,11,9,7,5;14,15,1,2,3/E:;;(1,2)(3,4)/CRV:2*5.1;3.1,4.1/rA:43S1S1SPPOOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s4;s5;s10;s11;s1s3;s2s3;s6;s7;s16;s17;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000088520 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C10H24O4P2S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.2471219999999 0 1 AuxInfo=1/0/N:18,12,16,10,8,6,4;19,13,17,11,9,7,5;14,15,1,2,3/E:;;(1,2)(3,4)/CRV:2*5.1;3.1,4.1/rA:43S1S1SPPOOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s4;s5;s10;s11;s1s3;s2s3;s6;s7;s16;s17;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7762.inp" -scrdir="/scratch/" chk=000088520-Freq.chk nprocshared=8 mem=31GB #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 000088520 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 32 32 32 31 31 16 16 16 16 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 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 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 (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| 0.000188 0.000060 0.078416 0.026399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.125768e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2377.0767117963 278 612 278 97 97 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 43 43 43 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 0 342.2471219999999 AuxInfo=1/0/N:18,12,16,10,8,6,4;19,13,17,11,9,7,5;14,15,1,2,3/E:;;(1,2)(3,4)/CRV:2*5.1;3.1,4.1/rA:43S1S1SPPOOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s4;s5;s10;s11;s1s3;s2s3;s6;s7;s16;s17;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.263572 0.000000 3.208362 3.092864 0.000000 2.338892 6.627191 4.153218 0.000000 5.531060 2.336877 4.056069 6.357574 0.000000 3.280500 6.600650 4.714489 1.727687 5.723784 0.000000 6.510988 3.263715 4.527454 6.856974 1.733961 6.131979 0.000000 3.248474 6.799010 3.931978 1.604164 6.786053 2.851332 6.979224 0.000000 4.464439 3.270862 3.944075 5.175553 1.603865 4.387379 2.843564 5.896628 0.000000 3.368010 8.280758 5.892522 1.871792 7.953734 2.741526 8.573351 2.967445 6.611182 0.000000 7.114899 3.369652 5.801782 8.081493 1.871139 7.320645 2.748171 8.622398 2.967634 9.564825 0.000000 4.798347 9.408444 6.968213 2.833973 8.864327 3.213084 9.267628 3.501813 7.520474 1.542116 10.482197 0.000000 7.928244 4.797924 6.881565 8.586446 2.833735 7.545535 3.215535 9.210463 3.496650 9.974087 1.542044 10.729698 0.000000 1.890806 4.598509 1.879430 3.148189 5.452958 4.282800 6.160113 3.096320 4.871056 4.573674 7.162573 5.822931 8.178322 0.000000 3.458765 1.876292 1.890610 5.079617 3.155630 5.355386 4.264559 5.367384 3.151554 6.631795 4.589769 7.873073 5.845665 2.873830 0.000000 3.782156 5.655520 4.202735 2.793782 4.500489 1.496509 4.713434 3.467202 3.309137 4.190995 6.105906 4.642108 6.276001 4.400914 4.762672 0.000000 6.186664 3.760073 3.970741 6.172168 2.790019 5.581058 1.492839 6.008070 3.441607 7.967369 4.191208 8.541549 4.637252 5.609485 4.358751 4.184654 0.000000 5.119300 6.550555 5.589376 4.061474 4.916743 2.415413 4.979458 4.808706 3.715159 5.082889 6.218243 5.238889 6.007448 5.900394 5.928105 1.525335 4.650605 0.000000 7.608790 5.047070 5.305479 7.339816 4.066479 6.670462 2.415023 7.006329 4.820033 9.111265 5.092541 9.506311 5.272822 6.951766 5.827337 5.256255 1.525054 5.473745 0.000000 3.440901 8.572461 6.035352 2.417848 8.527264 3.689857 9.202311 3.172828 7.260391 1.103673 10.164885 2.206717 10.701002 4.473257 6.821432 5.059642 8.568498 6.085607 9.746729 0.000000 3.354466 8.260664 6.190676 2.426909 7.814690 2.850133 8.601223 3.828885 6.367139 1.103176 9.294689 2.206971 9.651896 4.909563 6.621834 4.277172 8.176696 5.006978 9.390686 1.789848 0.000000 7.773063 3.345540 6.057881 8.775697 2.426759 8.117389 2.859333 9.162038 3.829502 10.349517 1.103291 11.275765 2.207226 7.579790 4.906663 6.857001 4.285595 7.048455 5.002760 10.902030 10.151279 0.000000 6.986238 3.455862 5.991093 8.210685 2.416483 7.537396 3.696608 8.881363 3.177108 9.585104 1.103704 10.609814 2.206669 7.168293 4.504874 6.472850 5.058455 6.653999 6.091976 10.130849 9.222418 1.789803 0.000000 5.109618 9.335477 7.105570 3.058937 8.525383 2.808123 8.850703 3.838089 7.148774 2.194386 10.076619 1.102694 10.178589 6.199950 7.936468 4.144561 8.167302 4.462026 9.062178 3.120946 2.548275 10.904609 10.259779 0.000000 5.156606 9.587068 6.943495 3.028532 9.155189 3.630552 9.401673 3.148544 7.930281 2.197637 10.858781 1.103929 11.151983 5.841879 8.082590 4.915705 8.521306 5.615146 9.389113 2.568982 3.123500 11.579205 11.061730 1.789336 0.000000 5.542507 10.358585 7.942453 3.810465 9.826066 4.194695 10.301404 4.508495 8.430492 2.176356 11.395598 1.104705 11.620462 6.673903 8.769090 5.652731 9.619527 6.145687 10.595832 2.539394 2.560056 12.223035 11.465752 1.790916 1.788498 0.000000 8.269832 5.100582 6.981914 8.683372 3.059114 7.585097 2.808592 9.167494 3.828761 10.145309 2.195041 10.784876 1.102651 8.393762 6.209852 6.210093 4.140611 5.858390 4.503596 10.909312 9.917041 2.550253 3.121419 10.187249 11.125596 11.719240 0.000000 7.508825 5.165147 6.901103 8.077968 3.031514 6.923510 3.634995 8.852997 3.145912 9.330646 2.198299 10.050315 1.103907 7.999708 5.881715 5.744135 4.908941 5.335508 5.664006 10.106900 8.931719 3.124278 2.567976 9.456184 10.549096 10.891578 1.790031 0.000000 8.875572 5.542070 7.857523 9.629504 3.809291 8.583537 4.196446 10.290391 4.505250 10.972139 2.175014 11.746514 1.104573 9.149933 6.697752 7.346146 5.648914 7.021111 6.175717 11.692905 10.597733 2.557565 2.539115 11.185483 12.202962 12.610791 1.790352 1.787697 0.000000 2.467793 5.423656 2.412488 2.861121 6.158105 4.212757 6.628501 2.315244 5.564190 4.275139 7.948043 5.350940 8.883808 1.105142 3.832765 4.464594 5.850188 5.987816 7.057564 4.110418 4.846651 8.345965 8.055846 5.803912 5.182906 6.224919 8.992074 8.696362 9.898784 0.000000 2.432072 4.816405 2.485183 4.054822 6.032014 5.276934 6.863240 4.016604 5.562533 5.237190 7.620899 6.572601 8.758155 1.100300 3.085111 5.450318 6.417822 6.929094 7.770106 4.949321 5.514307 7.976745 7.510443 7.051942 6.606100 7.327757 9.055284 8.626647 9.669223 1.821272 0.000000 3.006562 2.468421 2.473378 4.635005 2.908662 4.692866 4.248850 5.232387 2.411828 6.075856 4.326771 7.321323 5.418577 3.067917 1.103378 4.146130 4.472274 5.207673 5.993423 6.377050 5.922635 4.880241 4.162143 7.306622 7.660611 8.183493 5.866796 5.265956 6.290534 4.041940 3.436939 0.000000 3.672523 2.430814 2.499556 5.605128 4.088994 6.102233 5.267807 5.893379 4.105156 7.007203 5.296511 8.353028 6.640954 3.016625 1.100929 5.691457 5.399778 6.899488 6.834797 7.043240 6.971767 5.545014 5.037628 8.531828 8.573363 9.179851 7.097150 6.696580 7.402542 4.052593 2.820259 1.824442 0.000000 4.152648 5.646032 3.916459 2.970260 4.680401 2.125067 4.560336 3.086733 3.803119 4.563531 6.394387 4.894641 6.634837 4.311827 4.853785 1.107051 3.704372 2.195415 4.639520 5.335302 4.888487 7.004527 6.883578 4.474923 4.919908 5.973038 6.426128 6.255649 7.733209 4.184033 5.404650 4.471272 5.811108 0.000000 3.295457 4.688008 3.570857 3.077020 3.591728 2.133398 4.115766 3.850623 2.317915 4.566048 5.215853 5.310294 5.550864 3.920864 3.794262 1.105343 3.832675 2.183035 5.118883 5.321979 4.516174 5.986257 5.493279 4.934359 5.653318 6.283436 5.621819 5.057209 6.610328 4.247115 4.892891 3.097191 4.734026 1.808497 0.000000 5.561471 4.205539 3.826558 5.277214 3.004788 4.552659 2.128570 5.204749 3.098982 7.023156 4.577615 7.521994 4.879863 5.207457 4.365798 3.133516 1.106165 3.597161 2.193936 7.692930 7.233507 4.909133 5.357239 7.100419 7.529422 8.596075 4.446259 4.903145 5.957421 5.374407 6.132247 4.276467 5.451726 2.648164 2.931194 0.000000 5.838458 3.216440 3.198007 6.027757 3.016406 5.749346 2.122915 5.708802 3.744371 7.881613 4.541362 8.566732 5.288040 4.966386 3.768109 4.500841 1.106767 5.267770 2.195303 8.353738 8.158893 4.521534 5.283933 8.331328 8.484830 9.647923 4.928923 5.612712 6.269551 5.208415 5.683140 4.130715 4.727911 3.942973 4.062046 1.798306 0.000000 5.776953 7.518106 6.308912 4.307416 5.926673 2.687861 5.799818 4.901379 4.797048 5.129902 7.233110 4.956176 6.944790 6.519560 6.861299 2.184297 5.293598 1.103660 5.909955 6.171783 5.171035 8.025992 7.719356 4.061011 5.243467 5.833962 6.695432 6.282823 7.944643 6.437935 7.581722 6.194994 7.825935 2.535164 3.106420 4.214265 5.923259 0.000000 5.161710 6.849420 6.094461 4.334462 5.150211 2.648578 5.502404 5.374409 3.764536 5.072394 6.265445 5.305169 5.978504 6.242981 6.161352 2.171442 5.418569 1.103131 6.332296 6.101356 4.761077 7.203659 6.554514 4.501932 5.878230 6.087601 5.991719 5.152772 6.917847 6.448848 7.200723 5.293274 7.062124 3.106040 2.526016 4.428271 6.028026 1.795411 0.000000 5.742918 6.212037 5.682990 4.922455 4.349174 3.387026 4.185292 5.513265 3.398397 6.109823 5.516629 6.308400 5.174572 6.323403 5.912239 2.159328 3.974452 1.105656 4.669308 7.075325 6.042074 6.296979 6.083677 5.543315 6.621864 7.237223 4.901171 4.581021 6.187664 6.478804 7.338775 5.257579 6.950716 2.554328 2.506709 3.010013 4.760865 1.797901 1.786047 0.000000 8.095020 5.721735 6.101277 7.692774 4.326611 6.792802 2.671879 7.497038 4.953272 9.374714 5.131277 9.669853 4.981485 7.656938 6.497110 5.334617 2.177774 5.237137 1.103379 10.105873 9.588477 5.140086 6.178759 9.110318 9.612026 10.736413 4.081845 5.303971 5.846865 7.775140 8.528149 6.503406 7.545470 4.829674 5.284559 2.538031 3.110941 5.611935 6.054723 4.305150 0.000000 8.287924 5.038555 5.730453 8.226308 4.329362 7.645196 2.660809 7.857801 5.375663 10.034078 5.091569 10.503226 5.372696 7.497362 6.111478 6.234543 2.175728 6.494940 1.103186 10.618446 10.303617 4.764387 6.108571 10.098478 10.378576 11.595720 4.592838 5.956949 6.155125 7.664577 8.213771 6.406974 7.040791 5.643715 5.983605 3.108201 2.540171 6.983529 7.301775 5.664001 1.791927 0.000000 7.723957 5.686587 5.394851 7.211731 4.926289 6.658899 3.388821 6.663531 5.510570 8.974552 6.119785 9.258200 6.331784 6.944157 6.249292 5.347003 2.163869 5.655865 1.105622 9.576142 9.375921 6.048056 7.081964 8.850840 9.018803 10.356556 5.572010 6.652835 7.259608 6.877703 7.795218 6.473513 7.234852 4.544486 5.384799 2.541821 2.539207 5.926770 6.624069 4.977008 1.792385 1.791991 0.000000 C10H24O4P2S3 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 0 342.2471219999999 AuxInfo=1/0/N:18,12,16,10,8,6,4;19,13,17,11,9,7,5;14,15,1,2,3/E:;;(1,2)(3,4)/CRV:2*5.1;3.1,4.1/rA:43S1S1SPPOOO1O1CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s4;s5;s10;s11;s1s3;s2s3;s6;s7;s16;s17;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3417694 0.1296444 0.1155931 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= 16653 NPrTT= 77494 LenC2= 13693 LenP2D= 38097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.61D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 268 268 268 268 268 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2570.91214161504 -2569.83700192346 1.075139691574 -2570.88979452363 -1.052792600167 -2571.61996691967 -0.730172396043 -2571.70002722943 -0.080060309760 -2571.74979627419 -0.049769044759 -2571.75288496917 -0.003088694977 -2571.75375976228 -0.000874793113 -2571.75380196733 -0.000042205052 -2571.75382549447 -0.000023527139 -2571.75383404552 -0.000008551049 -2571.75379770753 0.000036337993 -2571.75378777670 0.000009930828 -2571.75379901625 -0.000011239546 -2571.75379894723 0.000000069020 -2571.75379918907 -0.000000241847 -2571.75379919739 -0.000000008316 -2571.75379919778 -0.000000000396 -2571.75379919803 -0.000000000249 -2571.75379919804 -0.000000000002 -2571.75379920 20 2.562897197033e+03 -1.083917506541e+04 3.327447357381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115891. IVT= 254840 IEndB= 254840 NGot= 4160749568 MDV= 3408492358 LenX= 3408492358 LenY= 3408414633 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 4160748856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873807. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 4.29D+02 9.16D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 2.71D+02 4.77D+00. 129 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.53D+00 1.27D-01. 129 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 5.61D-04 2.27D-03. 75 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 5.76D-08 2.13D-05. 11 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 5.75D-12 2.24D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 9.44D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 605 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.178 0.993 232.318 -3.537 -0.058 192.844 438.860 28.101 451.110 3.309 5.569 411.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2885.700S 2017-06-16T03:42:41.000+02:00 -88.10186 -88.08894 -88.08468 -76.47689 -76.46605 -18.79595 -18.78419 -18.75304 -18.74186 -9.95756 -9.95373 -9.95094 -9.93973 -9.93872 -9.93042 -9.90951 -9.90156 -9.89514 -9.88189 -7.70207 -7.68926 -7.68537 -6.44956 -6.43872 -5.72484 -5.72122 -5.71196 -5.71149 -5.70899 -5.70835 -5.70427 -5.69890 -5.69394 -4.66679 -4.66581 -4.66374 -4.65594 -4.65494 -4.65294 -0.94909 -0.93664 -0.88358 -0.87197 -0.75259 -0.73103 -0.72182 -0.71138 -0.69172 -0.67832 -0.65226 -0.61422 -0.59999 -0.57629 -0.56680 -0.55372 -0.53581 -0.51226 -0.49970 -0.44557 -0.43512 -0.43323 -0.42544 -0.42283 -0.42105 -0.41275 -0.40904 -0.40085 -0.39164 -0.38402 -0.37298 -0.36801 -0.36376 -0.35397 -0.35025 -0.34555 -0.34429 -0.33497 -0.33296 -0.33027 -0.32803 -0.32465 -0.32209 -0.31755 -0.31209 -0.30288 -0.29993 -0.28711 -0.28514 -0.25357 -0.24652 -0.24176 -0.23531 -0.23468 -0.22836 -0.22237 -0.21051 -0.19483 -0.08626 -0.07581 -0.02830 -0.02220 -0.01428 -0.00289 0.01919 0.02325 0.02894 0.03638 0.05611 0.06143 0.07830 0.08108 0.09265 0.10013 0.10764 0.10975 0.11336 0.12154 0.12648 0.12825 0.13762 0.14587 0.15253 0.15454 0.15947 0.16002 0.16245 0.16559 0.16847 0.17549 0.17842 0.18049 0.18188 0.18377 0.18593 0.18960 0.19102 0.19590 0.21527 0.22872 0.24263 0.24486 0.25202 0.25803 0.26080 0.26461 0.26844 0.27002 0.27549 0.27878 0.27948 0.28499 0.28755 0.28913 0.29323 0.30102 0.30474 0.31111 0.31612 0.31934 0.32100 0.33676 0.34397 0.34479 0.37863 0.40236 0.40467 0.41424 0.43181 0.45832 0.48493 0.48870 0.50563 0.51230 0.52460 0.54612 0.55138 0.56450 0.56870 0.58128 0.59883 0.60462 0.62017 0.63451 0.65171 0.65794 0.67999 0.70119 0.71581 0.73586 0.74900 0.75244 0.76847 0.78458 0.79752 0.82100 0.82465 0.83769 0.84231 0.85480 0.86266 0.87528 0.89006 0.89175 0.89724 0.90469 0.91381 0.91721 0.95541 0.99023 1.00434 1.01374 1.01966 1.02629 1.02886 1.05512 1.06091 1.06812 1.06985 1.07266 1.08108 1.08313 1.09221 1.10313 1.11435 1.12906 1.15039 1.15795 1.17349 1.19575 1.21882 1.23922 1.25628 1.26074 1.29347 1.31786 1.46064 1.49967 1.62132 1.64299 4.70030 4.71099 4.71398 4.72720 4.78797 4.80817 5.11775 5.12830 5.13504 5.15019 5.16144 5.17205 5.18708 5.21924 5.23640 6.24882 6.26017 7.26852 7.37611 7.42522 22.48567 22.49709 22.50667 22.51252 22.52385 22.55415 22.60998 22.61873 22.62049 22.63717 41.44150 41.45918 41.49072 41.50392 166.61567 166.62737 191.48440 191.60937 191.66294 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 S S S P P O O O O 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 -0.014066 0.002598 0.250644 0.952625 0.948476 -0.519411 -0.512050 -0.622143 -0.623477 -0.632701 -0.630412 -0.633441 -0.632397 -0.874655 -0.833630 -0.226781 -0.204617 -0.656969 -0.659216 0.265767 0.266610 0.267805 0.269482 0.250803 0.242004 0.227098 0.250049 0.242361 0.230523 0.351661 0.309874 0.351001 0.299978 0.209409 0.290595 0.228011 0.234573 0.218726 0.232373 0.209459 0.226888 0.231010 0.215561 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 S S S P P O O O O C C C C C C C C C C -0.014066 0.002598 0.250644 0.952625 0.948476 -0.519411 -0.512050 -0.622143 -0.623477 -0.100324 -0.093125 0.086464 0.090536 -0.213120 -0.182651 0.273223 0.257968 0.003589 0.014243 0.00000 7.06653208e-01 -5.02701681e-01 -7.24177763e-01 2.83177697e+02 9.92903833e-01 2.32317835e+02 -3.53700920e+00 -5.75871482e-02 1.92844187e+02 -15.9757 -5.6001 -4.2893 0.0019 0.0021 0.0026 13.8374 16.0585 26.5565 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6677 14.9669 26.2849 27.7192 37.2820 40.2080 48.1658 55.9250 56.2051 61.3715 71.0182 79.7568 98.4719 100.4649 104.8540 110.1588 118.6286 164.9924 182.3171 194.4311 196.1026 198.2784 218.8492 226.1795 235.0947 247.1728 250.3961 261.4755 262.5635 267.4398 286.2671 291.0886 318.6992 338.9489 343.2724 406.0385 407.1145 465.9485 476.3474 591.5859 623.9777 630.0394 644.8721 651.6048 679.0436 681.6766 687.2541 770.9337 771.1561 807.1879 816.5504 826.6128 841.5217 882.2623 885.2708 975.2031 976.0813 1002.5645 1003.1351 1020.3047 1021.7176 1052.1947 1053.9844 1062.8591 1063.5762 1105.6531 1107.6388 1131.2985 1135.0088 1140.0204 1179.1040 1243.9738 1247.2623 1251.8879 1253.0161 1257.9020 1267.4767 1280.6225 1280.9710 1357.2594 1363.7013 1382.7218 1390.2437 1394.0273 1396.2771 1397.0170 1402.5424 1425.0270 1425.5328 1456.0311 1459.2639 1470.8727 1470.9512 1474.6483 1476.4491 1485.5149 1485.7152 1486.6856 1497.3034 2987.6696 2990.7457 2993.1033 2995.4062 2995.8065 2996.7845 3009.2971 3015.5875 3032.5088 3032.8216 3053.9435 3059.7712 3089.2151 3089.8384 3090.1995 3092.2768 3095.6797 3095.9795 3106.6401 3107.4338 3114.2856 3115.9263 3116.0949 3117.4282 3.0036 3.6323 5.2428 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