Gaussian 09 GINC-KIMIK2080 CBGUSER 000130631 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.2222999999998 0 1 AuxInfo=1/0/N:23,24,9,10,25,17,19,14,20,13,16,7,15,12,11,6,18,8,21,22,5,4,1,3,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:47O1OOO1CC3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s5;s5;;s11;s6;s7s11;;s15;s7;s4s12s13;s8s17;s12s15;s3s11;s2s15s21;s16;s16;s2;s9;s9;s9;s10;s10;s10;s13;s14;s16;s17;s20;s19;s23;s23;s23;s24;s24;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26992.inp" -scrdir="/scratch/" chk=000130631.chk nprocshared=4 mem=3GB #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 000130631 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 19 20 21 23 23 23 24 24 24 25 25 25 8 22 25 21 44 18 6 8 9 10 7 13 14 17 19 26 27 28 29 30 31 12 14 21 18 20 18 32 33 16 20 22 23 24 34 19 35 37 36 22 38 39 40 41 42 43 45 46 47 1.2313 1.3638 1.4255 1.3689 0.9709 1.2252 1.5446 1.5447 1.5466 1.5436 1.4746 1.3459 1.3488 1.4617 1.4826 1.0966 1.0959 1.097 1.0967 1.0962 1.0959 1.3985 1.4684 1.4057 1.4727 1.4032 1.4802 1.0852 1.0907 1.493 1.3929 1.3907 1.5399 1.5398 1.0961 1.3353 1.0871 1.0836 1.0875 1.3962 1.0954 1.0955 1.0953 1.0952 1.0955 1.0958 1.0942 1.0934 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 22 21 6 6 6 8 8 9 5 5 7 6 6 14 1 1 5 5 5 5 26 26 27 5 5 5 29 29 30 12 12 14 11 11 18 6 6 18 7 7 11 16 16 20 15 15 15 23 23 24 7 7 19 4 4 12 8 8 17 12 12 15 3 3 11 2 2 15 16 16 16 38 38 39 16 16 16 41 41 42 2 2 2 45 45 46 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 44 8 9 10 9 10 10 7 13 13 14 17 17 5 19 19 26 27 28 27 28 28 29 30 31 30 31 31 14 21 21 18 20 20 18 32 32 11 33 33 20 22 22 23 24 34 24 34 34 19 35 35 12 13 13 17 37 37 15 36 36 11 22 22 15 21 21 38 39 40 39 40 40 41 42 43 42 43 43 45 46 47 46 47 47 116.9696 110.0702 109.8977 114.4195 109.5777 107.5388 107.8403 107.3376 114.0103 122.4318 123.4071 124.3607 119.2678 116.3576 122.8325 118.1666 118.8881 111.3397 111.8371 111.4279 108.5846 106.8838 106.5135 111.0076 111.1549 112.3944 107.83 106.5896 107.6249 123.8151 118.2735 117.6716 122.4776 120.6646 116.8578 126.3134 121.3038 112.3708 128.4698 117.7691 113.7277 119.309 120.8927 119.7983 112.4168 112.4229 110.4328 109.885 105.9566 105.2919 123.0219 118.699 118.251 120.938 121.0178 117.6374 119.8557 118.4165 121.7261 120.1923 119.5975 120.2057 120.8905 117.9998 121.107 120.0818 119.9601 119.9573 110.903 110.4835 112.0255 107.8448 107.8179 107.5985 112.0616 110.5126 110.7853 107.6215 107.8498 107.8452 111.3721 108.2151 110.2714 108.558 109.7998 108.55 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 25 25 22 22 22 44 44 8 8 9 9 10 10 6 6 9 9 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 13 13 5 5 7 7 6 6 17 17 6 6 14 14 1 1 5 5 14 14 21 21 12 12 21 21 12 12 14 14 11 11 20 20 11 11 18 18 6 6 32 32 20 20 20 22 22 22 16 16 22 22 16 16 20 20 15 15 15 24 24 24 34 34 34 15 15 15 23 23 23 34 34 34 7 7 35 35 3 3 11 11 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 22 22 25 25 25 21 21 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 12 12 12 12 14 14 14 14 21 21 21 21 18 18 18 18 20 20 20 20 18 18 18 18 16 16 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 19 19 19 19 22 22 22 22 15 21 45 46 47 11 22 7 13 7 13 7 13 1 19 1 19 1 19 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 17 14 17 18 32 18 32 11 33 11 33 19 35 19 35 17 37 17 37 18 20 18 20 7 33 7 33 3 22 3 22 4 13 4 13 15 36 15 36 4 12 4 12 23 24 34 23 24 34 12 36 12 36 2 21 2 21 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 8 37 8 37 2 15 2 15 90.0105 -89.6579 -54.2448 -173.4916 67.9164 27.0244 -152.3818 44.0993 -131.5775 165.1841 -10.4926 -74.2296 110.0936 147.7195 -36.2167 22.5856 -161.3505 -92.884 83.1798 -59.1782 62.5014 -178.4064 63.1994 -175.1211 -56.0288 179.0011 -59.3194 59.7729 178.5061 -61.4742 59.2295 58.9066 178.9263 -60.37 -56.6953 63.3244 -175.9718 146.8774 -31.7139 -37.4938 143.9148 -179.3381 2.0201 5.3935 -173.2482 1.453 179.2022 -179.9184 -2.1692 6.811 -171.2271 -171.8913 10.0707 -170.4399 10.0272 13.3115 -166.2214 -5.861 174.2199 179.9053 -0.0138 36.0508 -141.7738 -149.6833 32.4921 179.8954 -0.7169 5.3039 -175.3085 138.5433 -48.7056 -41.5347 131.2164 0.6082 179.834 -179.3153 -0.0895 -136.1934 51.0615 42.5517 -130.1934 62.3075 -62.3208 -179.5913 -117.6463 117.7254 0.4549 179.57 0.349 -0.4756 -179.6967 0.0379 179.7063 -179.9157 -0.2473 55.0215 174.5488 -65.4987 -178.9641 -59.4368 60.5156 -65.6909 53.8364 173.7889 65.2355 -174.7391 -55.2683 -60.7754 59.25 178.7208 -174.4765 -54.4511 65.0198 3.0639 -177.4191 -178.8898 0.6272 -0.0708 -179.7396 -179.4756 0.8555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 16082 LenP2D= 50271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.07D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00223 0.00240 0.00244 0.00289 0.00339 0.00369 0.00498 0.00621 0.01106 0.01286 0.01411 0.01575 0.01689 0.01720 0.01876 0.01882 0.01937 0.01945 0.02054 0.02105 0.02159 0.02180 0.02213 0.02247 0.02321 0.02557 0.02740 0.03448 0.04048 0.04282 0.04550 0.04686 0.05291 0.05306 0.05428 0.05488 0.05563 0.05591 0.05672 0.05710 0.06019 0.06355 0.08626 0.09951 0.10711 0.12655 0.13977 0.14477 0.15469 0.15562 0.15701 0.15905 0.15954 0.15989 0.15997 0.16004 0.16006 0.16020 0.16043 0.16054 0.16089 0.16160 0.16195 0.16241 0.16267 0.16344 0.16449 0.16871 0.17059 0.19067 0.21457 0.22298 0.22395 0.22895 0.23478 0.23735 0.23799 0.24722 0.24998 0.25116 0.25167 0.25637 0.26825 0.27604 0.28111 0.28396 0.28857 0.29332 0.30289 0.31725 0.32784 0.32924 0.33301 0.33596 0.34037 0.34041 0.34056 0.34081 0.34113 0.34148 0.34154 0.34189 0.34196 0.34216 0.34236 0.34314 0.34329 0.34341 0.34485 0.34754 0.34784 0.34841 0.35128 0.35438 0.35546 0.35704 0.35875 0.36395 0.36989 0.41296 0.41329 0.43988 0.44987 0.47198 0.47790 0.49207 0.49993 0.53043 0.54088 0.55485 0.56456 0.62120 0.87572 0.90822 RFO step: Lambda=-4.66824896D-09. 1 2 0.00049693 0.00000013 0.00000008 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 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.39680 2.64154 2.79729 2.67265 1.87019 2.42313 2.92403 2.94636 2.92143 2.98185 2.78428 2.60426 2.63636 2.76863 2.77681 2.08690 2.08598 2.08261 2.08685 2.08668 2.08676 2.71754 2.73804 2.72322 2.82878 2.67674 2.79163 2.06975 2.08196 2.88608 2.65878 2.70579 2.91903 2.94441 2.09257 2.59251 2.07576 2.06932 2.06568 2.67381 2.08815 2.08866 2.08932 2.08987 2.08915 2.08483 2.08973 2.07983 2.07827 2.09652 1.92386 1.97246 2.00137 1.86175 1.90367 1.82188 1.89184 2.04188 2.07489 2.16634 2.20721 2.05445 2.02103 2.11525 2.11825 2.04598 1.94984 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0.00003 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00005 -0.00047 -0.00049 -0.00009 -0.00012 -0.00007 0.00041 0.00034 -0.00006 -0.00017 -0.00007 -0.00018 -0.00005 -0.00016 -0.00010 -0.00007 -0.00011 -0.00007 -0.00011 -0.00007 -0.00006 -0.00006 -0.00007 -0.00008 -0.00007 -0.00009 -0.00009 -0.00008 -0.00009 0.00004 0.00003 0.00003 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00017 0.00016 0.00028 0.00027 0.00010 -0.00006 -0.00002 -0.00017 0.00015 0.00007 0.00016 0.00007 -0.00015 -0.00010 -0.00015 -0.00011 0.00014 0.00011 0.00010 0.00007 -0.00037 -0.00016 -0.00034 -0.00013 -0.00028 -0.00020 -0.00031 -0.00023 0.00000 0.00008 0.00002 0.00011 0.00086 0.00097 0.00066 0.00077 0.00006 -0.00006 0.00025 0.00013 -0.00064 -0.00075 -0.00049 -0.00060 -0.00008 0.00000 -0.00006 -0.00019 -0.00011 -0.00016 -0.00005 0.00008 0.00006 0.00019 -0.00004 -0.00001 -0.00014 -0.00011 -0.00022 -0.00019 -0.00022 -0.00026 -0.00024 -0.00026 -0.00021 -0.00018 -0.00021 -0.00018 -0.00022 -0.00017 -0.00013 -0.00016 -0.00012 -0.00018 -0.00021 -0.00017 0.00001 0.00004 -0.00003 0.00000 0.00014 0.00012 0.00006 0.00004 2.39682 2.64153 2.79727 2.67266 1.87019 2.42315 2.92407 2.94638 2.92144 2.98181 2.78426 2.60426 2.63635 2.76864 2.77680 2.08690 2.08598 2.08261 2.08685 2.08668 2.08676 2.71755 2.73803 2.72322 2.82879 2.67674 2.79162 2.06975 2.08195 2.88611 2.65878 2.70578 2.91907 2.94441 2.09256 2.59250 2.07575 2.06932 2.06568 2.67381 2.08815 2.08865 2.08932 2.08987 2.08915 2.08482 2.08972 2.07983 2.07828 2.09648 1.92386 1.97244 2.00138 1.86176 1.90367 1.82188 1.89185 2.04189 2.07485 2.16637 2.20722 2.05448 2.02098 2.11525 2.11824 2.04599 1.94983 1.94801 1.89514 1.89879 1.87778 1.89214 1.90938 1.90773 1.95588 1.90118 1.89486 1.89404 2.20168 2.04815 2.02886 2.19185 2.07926 2.01207 2.32409 2.04676 1.90981 2.30798 1.98461 1.98928 2.14128 2.08068 2.06002 1.98518 1.91375 1.86714 1.93323 1.89743 1.86179 2.16559 2.03615 2.08054 2.08154 2.03771 2.15868 2.11570 2.04029 2.12720 2.15386 2.02616 2.10287 2.10825 2.04137 2.13356 2.02535 2.16789 2.08699 1.95205 1.91320 1.95128 1.88727 1.88527 1.87190 1.92958 1.92108 1.93649 1.88761 1.89703 1.89085 1.92642 1.82158 1.93921 1.92116 1.91500 1.93893 2.48496 -0.73990 -0.86136 -2.92499 1.26714 0.49431 -2.64443 0.63857 -2.51551 2.83519 -0.31889 -1.35355 1.77556 2.71249 -0.52024 0.46442 -2.76831 -1.55462 1.49584 -0.92490 1.20542 -2.99302 1.30701 -2.84586 -0.76111 -3.00256 -0.87224 1.21250 3.12207 -1.08077 1.01958 1.02987 3.11020 -1.07263 -0.99742 1.08292 -3.09992 2.76353 -0.41365 -0.36486 2.74114 -3.10417 0.12314 0.02398 -3.03189 0.05164 3.13384 -3.05496 0.02723 0.03874 -3.05668 -3.13464 0.05313 -3.05576 0.08929 0.17714 -2.96100 -0.18154 2.96481 3.06609 -0.07075 0.37690 -2.70517 -2.86969 0.33141 -3.02845 0.11014 0.20858 -2.93602 2.92214 -0.33320 -0.22405 2.80380 0.00678 -3.10880 -3.13053 0.03707 -2.79626 0.45645 0.26456 -2.76592 0.44343 -1.73186 2.53875 -2.75185 1.35605 -0.65653 3.11130 -0.05740 0.02279 3.13728 -0.01352 -3.07594 3.07689 0.01446 0.93659 3.02965 -1.18018 3.10137 -1.08876 0.98460 -1.14154 0.95152 3.02488 1.09805 -3.10081 -1.00806 -1.10705 0.97728 3.07003 3.11404 -1.08482 1.00793 0.08285 -3.06237 -3.10603 0.03194 0.00042 3.05599 -3.13827 -0.08271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.003618 0.000497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.510723e-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 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 19 20 21 23 23 23 24 24 24 25 25 25 8 22 25 21 44 18 6 8 9 10 7 13 14 17 19 26 27 28 29 30 31 12 14 21 18 20 18 32 33 16 20 22 23 24 34 19 35 37 36 22 38 39 40 41 42 43 45 46 47 1.2683 1.3978 1.4803 1.4143 0.9897 1.2823 1.5473 1.5591 1.546 1.5779 1.4734 1.3781 1.3951 1.4651 1.4694 1.1043 1.1039 1.1021 1.1043 1.1042 1.1043 1.4381 1.4489 1.4411 1.4969 1.4165 1.4773 1.0953 1.1017 1.5272 1.407 1.4318 1.5447 1.5581 1.1073 1.3719 1.0984 1.095 1.0931 1.4149 1.105 1.1053 1.1056 1.1059 1.1055 1.1032 1.1058 1.1006 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 22 21 6 6 6 8 8 9 5 5 7 6 6 14 1 1 5 5 5 5 26 26 27 5 5 5 29 29 30 12 12 14 11 11 18 6 6 18 7 7 11 16 16 20 15 15 15 23 23 24 7 7 19 4 4 12 8 8 17 12 12 15 3 3 11 2 2 15 16 16 16 38 38 39 16 16 16 41 41 42 2 2 2 45 45 46 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 44 8 9 10 9 10 10 7 13 13 14 17 17 5 19 19 26 27 28 27 28 28 29 30 31 30 31 31 14 21 21 18 20 20 18 32 32 11 33 33 20 22 22 23 24 34 24 34 34 19 35 35 12 13 13 17 37 37 15 36 36 11 22 22 15 21 21 38 39 40 39 40 40 41 42 43 42 43 43 45 46 47 46 47 47 120.1216 110.2291 113.0136 114.6698 106.6704 109.0724 104.3862 108.3946 116.9911 118.8827 124.1221 126.4638 117.7113 115.7962 121.1946 121.3671 117.2261 111.7174 111.6125 108.5838 108.7925 107.5882 108.4124 109.3989 109.305 112.0629 108.9304 108.5678 108.5213 126.1447 117.3505 116.2474 125.5815 119.1345 115.2835 133.1544 117.2723 109.4281 132.2348 113.7104 113.9801 122.6854 119.2154 118.0308 113.7432 109.6489 106.9809 110.7696 108.7124 106.6696 124.0795 116.6626 119.2061 119.2642 116.7562 123.6776 121.2208 116.8995 121.8793 123.4057 116.0921 120.4851 120.7935 116.9632 122.2431 116.0405 124.2137 119.5762 111.8418 109.6186 111.8056 108.1325 108.0162 107.2506 110.5594 110.0699 110.9513 108.1524 108.6918 108.3366 110.3748 104.3691 111.1079 110.0728 109.7212 111.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 25 25 22 22 22 44 44 8 8 9 9 10 10 6 6 9 9 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 13 13 5 5 7 7 6 6 17 17 6 6 14 14 1 1 5 5 14 14 21 21 12 12 21 21 12 12 14 14 11 11 20 20 11 11 18 18 6 6 32 32 20 20 20 22 22 22 16 16 22 22 16 16 20 20 15 15 15 24 24 24 34 34 34 15 15 15 23 23 23 34 34 34 7 7 35 35 3 3 11 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 22 22 25 25 25 21 21 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 12 12 12 12 14 14 14 14 21 21 21 21 18 18 18 18 20 20 20 20 18 18 18 18 16 16 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 19 19 19 19 22 22 22 15 21 45 46 47 11 22 7 13 7 13 7 13 1 19 1 19 1 19 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 17 14 17 18 32 18 32 11 33 11 33 19 35 19 35 17 37 17 37 18 20 18 20 7 33 7 33 3 22 3 22 4 13 4 13 15 36 15 36 4 12 4 12 23 24 34 23 24 34 12 36 12 36 2 21 2 21 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 8 37 8 37 2 15 2 142.4043 -42.365 -49.3474 -167.5824 72.6055 28.298 -151.5339 36.5909 -144.1182 162.4483 -18.2608 -77.5497 101.7411 155.4203 -29.8035 26.6151 -158.6086 -89.067 85.7092 -52.9893 69.0685 -171.4835 74.8905 -163.0517 -43.6037 -172.0293 -49.9715 69.4765 178.8795 -61.9254 58.4161 59.0036 178.1988 -61.4598 -57.1516 62.0436 -177.615 158.3288 -23.7098 -20.9212 157.0403 -177.8617 7.0586 1.3751 -173.7046 2.95 179.5517 -175.0456 1.5562 2.2279 -175.1286 -179.593 3.0505 -175.0898 5.1098 10.1436 -169.6569 -10.38 169.8805 175.6936 -4.046 21.6112 -154.9835 -164.4034 19.0019 -173.5172 6.3056 11.9493 -168.2279 167.3769 -19.1464 -12.8748 160.602 0.3851 -178.1178 -179.3806 2.1165 -160.1771 26.1953 15.1861 -158.4415 25.4111 -99.2281 145.4627 -157.6585 77.7023 -37.6069 178.267 -3.2932 1.3021 179.7419 -0.7725 -176.2381 176.3008 0.8352 53.6751 173.597 -67.6066 177.7103 -62.3678 56.4287 -65.3936 54.5283 173.3248 62.9241 -177.651 -57.7477 -63.4219 56.003 175.9064 178.4315 -62.1437 57.7597 4.746 -175.4635 -177.9605 1.8299 0.0158 175.0882 -179.8134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:23,24,9,10,25,17,19,14,20,13,16,7,15,12,11,6,18,8,21,22,5,4,1,3,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:47O1OOO1CC3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s5;s5;;s11;s6;s7s11;;s15;s7;s4s12s13;s8s17;s12s15;s3s11;s2s15s21;s16;s16;s2;s9;s9;s9;s10;s10;s10;s13;s14;s16;s17;s20;s19;s23;s23;s23;s24;s24;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.015639 0.000000 7.922034 2.720115 0.000000 6.608844 6.314831 5.900509 0.000000 2.442262 7.882077 6.117398 4.834196 0.000000 3.635541 6.637228 5.010067 3.518885 1.544595 0.000000 4.089369 6.080390 4.035149 4.065182 2.532532 1.474585 0.000000 1.231277 8.794072 6.702024 5.716097 1.544719 2.529035 2.871373 0.000000 2.757035 8.896230 7.424008 5.030732 1.546550 2.598598 3.900699 2.493556 0.000000 3.254652 7.676683 5.903132 5.848531 1.543607 2.523162 3.154384 2.495975 2.489449 0.000000 6.519118 3.680825 2.413605 3.535111 4.497220 3.095431 2.537655 5.305006 5.577982 4.750953 0.000000 6.752731 4.153499 3.669889 2.350582 4.613827 3.140648 3.162751 5.616260 5.350286 5.091437 1.398451 0.000000 4.613140 6.472666 5.361352 2.358273 2.535138 1.345884 2.484192 3.658701 2.927629 3.505619 3.088515 2.526297 0.000000 5.427878 4.847239 2.795545 4.051899 3.750517 2.497747 1.348795 4.205905 5.064770 4.105063 1.468403 2.529321 3.062466 0.000000 9.030271 2.386493 3.646408 4.223281 6.778065 5.411974 5.277864 7.862711 7.498337 6.901448 2.816952 2.423845 4.824393 4.280724 0.000000 10.417695 2.842616 4.878862 5.190480 8.117005 6.787422 6.752878 9.273341 8.705019 8.201598 4.309801 3.785401 6.070675 5.773333 1.492973 0.000000 3.527583 7.160036 4.792352 5.274831 2.914636 2.533463 1.461689 2.439759 4.347181 3.509794 3.811031 4.570057 3.713462 2.388804 6.617786 8.106829 0.000000 5.936995 5.624296 4.929047 1.225244 3.942030 2.522314 3.036743 4.926939 4.393350 4.795025 2.517162 1.472660 1.480228 3.009129 3.742494 4.938227 4.374630 0.000000 2.331893 8.384844 6.037584 5.950001 2.607153 2.918548 2.459043 1.482644 3.863181 3.296270 4.975749 5.572788 4.158689 3.628699 7.735208 9.208779 1.335308 5.123861 0.000000 8.067875 3.655146 4.148450 2.861891 5.843154 4.439813 4.548950 6.953837 6.417574 6.202044 2.434387 1.403202 3.640351 3.803652 1.392902 2.491007 5.956918 2.450478 6.968008 0.000000 7.697174 2.389858 1.368893 4.697950 5.675039 4.388702 3.701062 6.468794 6.807783 5.651588 1.405655 2.407031 4.427810 2.459510 2.413025 3.788426 4.794909 3.781957 6.021683 2.780104 0.000000 8.866319 1.363825 2.370219 4.977785 6.705169 5.390187 4.934684 7.652156 7.667439 6.659221 2.439935 2.789699 5.142362 3.756234 1.390682 2.508982 6.127172 4.260580 7.326625 2.408202 1.396237 0.000000 11.124559 3.926365 5.855242 5.242769 8.928853 7.508049 7.466442 10.005553 9.443635 9.232345 5.095267 4.391992 6.657232 6.498409 2.520615 1.539855 8.787491 5.328243 9.902829 3.086005 4.741896 3.582540 0.000000 10.644386 3.927947 5.860957 5.554924 8.251083 7.082230 7.329090 9.566995 8.624069 8.234332 5.092663 4.386967 6.259595 6.540469 2.520686 1.539833 8.752150 5.317067 9.725654 3.086225 4.745713 3.583186 2.520958 0.000000 10.897746 1.425459 3.335376 6.945340 8.889978 7.562714 6.846961 9.667477 9.957340 8.805210 4.480124 4.966907 7.396575 5.529533 3.223732 3.441472 7.809333 6.402040 9.101530 4.455736 3.223335 2.378087 4.043975 4.772347 0.000000 2.891292 9.296706 7.868358 4.690677 2.197409 2.868286 4.149876 2.769379 1.096587 3.465665 5.842918 5.468555 2.943383 5.325296 7.731466 8.920390 4.554146 4.291651 4.054566 6.535720 7.167809 8.005995 9.493034 8.896430 10.268272 0.000000 3.828186 8.603235 7.428024 4.870212 2.203106 2.900688 4.319695 3.470591 1.095896 2.739452 5.535417 5.143964 2.867382 5.300921 7.099650 8.192325 5.038026 4.245110 4.752728 6.030191 6.696370 7.390916 8.976010 7.943397 9.742093 1.780307 0.000000 2.537656 9.800575 8.229669 6.120173 2.198813 3.546650 4.710351 2.711644 1.096981 2.737526 6.536932 6.399510 4.014624 5.928251 8.504483 9.707835 4.917591 5.485890 4.185582 7.466991 7.716987 8.614233 10.497017 9.574288 10.891920 1.761990 1.757206 0.000000 3.091818 8.696605 6.886043 6.802570 2.190725 3.488379 4.120501 2.731964 2.704897 1.096713 5.842070 6.175465 4.444372 5.136331 7.968632 9.241587 4.214926 5.805083 3.693977 7.268829 6.712257 7.718968 10.293310 9.200787 9.842294 3.724704 3.035689 2.491766 0.000000 4.221872 7.242662 5.807422 5.680966 2.192199 2.788882 3.592319 3.468917 2.762228 1.096210 4.615639 4.807014 3.424958 4.309813 6.390334 7.585409 4.280599 4.616447 4.273898 5.736148 5.422649 6.249985 8.689935 7.459451 8.468897 3.777701 2.558053 3.122990 1.772198 0.000000 3.662844 7.206668 5.200450 6.174332 2.207452 2.789232 2.876269 2.764400 3.472287 1.095950 4.442280 5.075848 3.937005 3.655357 6.749939 8.102858 3.061543 5.036873 3.055654 6.219871 5.177911 6.292977 9.181372 8.282834 8.282173 4.351540 3.778305 3.741774 1.757905 1.769268 0.000000 4.729607 7.252917 6.343400 2.632640 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-906.8051 2.6435 -41.3744 5.8004 43.0505 30.5648 -4.8306 -1926.6761 -1833.7216 -563.9523 91.1361 12.2972 3.5976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:23,24,9,10,25,17,19,14,20,13,16,7,15,12,11,6,18,8,21,22,5,4,1,3,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:47O1OOO1CC3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s5;s5;;s11;s6;s7s11;;s15;s7;s4s12s13;s8s17;s12s15;s3s11;s2s15s21;s16;s16;s2;s9;s9;s9;s10;s10;s10;s13;s14;s16;s17;s20;s19;s23;s23;s23;s24;s24;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.491562 0.000000 8.239566 2.844096 0.000000 6.954714 6.372413 6.156202 0.000000 2.467408 8.465292 6.518424 4.827253 0.000000 3.738148 7.024324 5.251568 3.670181 1.547329 0.000000 4.219773 6.285302 4.144745 4.433914 2.575744 1.473378 0.000000 1.268333 9.225586 6.984230 6.028313 1.559146 2.590658 2.956593 0.000000 2.807588 9.483328 7.813483 4.809984 1.545953 2.604049 3.924458 2.529060 0.000000 3.203367 8.554580 6.521035 5.667909 1.577926 2.506967 3.205428 2.478569 2.533647 0.000000 6.751613 3.802483 2.482685 3.733235 4.727065 3.247122 2.600587 5.498277 5.773315 5.089193 0.000000 7.003846 4.255909 3.765163 2.400335 4.800395 3.298032 3.263347 5.824394 5.494950 5.322489 1.438059 0.000000 4.784464 6.761270 5.533295 2.352041 2.520593 1.378113 2.519538 3.779981 2.894749 3.404264 3.178535 2.622134 0.000000 5.605659 4.932747 2.819325 4.416678 3.881210 2.561325 1.395099 4.342695 5.155380 4.299960 1.448910 2.573966 3.102946 0.000000 9.426143 2.400307 3.728461 4.148114 7.221902 5.730878 5.434767 8.211865 7.940852 7.537589 2.892393 2.486042 5.072571 4.326954 0.000000 10.888913 2.792062 4.959775 5.086358 8.643072 7.171748 6.953057 9.690992 9.253471 8.934016 4.419262 3.893399 6.390417 5.852504 1.527248 0.000000 3.626390 7.275978 4.813379 5.778274 2.910433 2.514946 1.465095 2.476112 4.347321 3.496504 3.840569 4.669540 3.778970 2.423169 6.717147 8.242725 0.000000 6.185226 5.742178 5.081389 1.282268 3.968515 2.620383 3.218273 5.132630 4.322591 4.731330 2.610346 1.496926 1.477267 3.171381 3.795023 5.027940 4.616767 0.000000 2.389158 8.616633 6.162327 6.417527 2.585819 2.924191 2.506219 1.469424 3.858242 3.259924 5.073532 5.718418 4.252473 3.714059 7.925930 9.445310 1.371895 5.368170 0.000000 8.388824 3.682261 4.202755 2.746678 6.144898 4.675632 4.663840 7.226098 6.707685 6.599255 2.461269 1.416470 3.828131 3.826758 1.406965 2.575429 6.048304 2.461376 7.128886 0.000000 8.010589 2.485994 1.414303 4.854326 6.051608 4.628176 3.801784 6.743803 7.165210 6.227580 1.441067 2.459449 4.590609 2.454143 2.460101 3.851494 4.825150 3.880191 6.148215 2.791497 0.000000 9.247915 1.397844 2.411834 5.033841 7.173987 5.702396 5.068747 7.990460 8.136336 7.368276 2.500866 2.861005 5.378878 3.769987 1.431842 2.552913 6.178848 4.351424 7.483772 2.433759 1.414919 0.000000 11.273863 4.272121 6.252188 4.826807 9.041933 7.597734 7.597402 10.144023 9.425528 9.502327 5.254178 4.373001 6.609682 6.658480 2.572601 1.544686 8.935050 5.152725 10.042935 2.973048 5.012826 3.865385 0.000000 11.499317 3.189616 5.421378 5.867121 9.148498 7.776919 7.626657 10.303672 9.753357 9.190117 5.135716 4.682804 7.012226 6.557532 2.522009 1.558115 8.943730 5.772258 10.126337 3.466172 4.478334 3.239840 2.553572 0.000000 10.879528 1.480261 2.822585 7.434844 9.073920 7.662340 6.686418 9.618751 10.223643 9.187398 4.464898 5.215072 7.605677 5.291945 3.684230 4.102775 7.433206 6.702913 8.804181 4.866556 3.068598 2.494376 5.483879 4.595211 0.000000 3.143451 9.587919 8.053845 4.467291 2.207490 2.838160 4.132709 2.916747 1.104342 3.514543 5.870265 5.456373 2.882926 5.312982 7.913024 9.189439 4.578018 4.162740 4.128592 6.620550 7.304969 8.208197 9.219660 9.835277 10.317737 0.000000 3.826894 9.384275 7.940453 4.524969 2.205806 2.958177 4.384017 3.489864 1.103855 2.706155 5.839159 5.390281 2.865197 5.455349 7.730722 8.952948 5.055262 4.172046 4.747076 6.473148 7.195060 8.045627 9.080077 9.321761 10.257813 1.795403 0.000000 2.387331 10.475684 8.665735 5.897818 2.165750 3.527108 4.702064 2.612514 1.102072 2.823636 6.750603 6.562774 3.982178 6.011027 9.008660 10.335212 4.848802 5.421374 4.074800 7.795289 8.118849 9.147480 10.525345 10.803516 11.168756 1.780355 1.789288 0.000000 2.963971 9.636291 7.542022 6.589335 2.206102 3.474900 4.178248 2.680347 2.737997 1.104312 6.186002 6.408334 4.349861 5.338211 8.634826 10.019451 4.211154 5.735220 3.650098 7.678311 7.312316 8.465430 10.562501 10.240425 10.245172 3.795294 2.956211 2.580152 0.000000 4.175207 8.270096 6.519177 5.261961 2.204815 2.743416 3.620492 3.455969 2.777323 1.104224 4.985773 5.028292 3.226843 4.497699 7.129582 8.437687 4.257667 4.418906 4.239442 6.173709 6.088797 7.087834 8.972866 8.562814 9.054115 3.757221 2.495313 3.233698 1.797223 0.000000 3.616579 8.071784 5.829798 6.091720 2.240148 2.755449 2.916754 2.741566 3.514609 1.104265 4.774295 5.295145 3.834330 3.858353 7.352898 8.786443 3.031637 5.004445 3.009420 6.583759 5.751178 6.980287 9.516585 9.018826 8.581299 4.397877 3.758337 3.813691 1.793187 1.792592 0.000000 4.805622 7.678377 6.591998 2.438440 2.658665 2.117091 3.481533 4.021622 2.406822 3.559391 4.225101 3.485643 1.095265 4.189144 5.829712 7.027789 4.595275 2.111467 4.810121 4.501436 5.610605 6.296493 7.071445 7.583899 8.602930 2.311984 2.134250 3.494953 4.328644 3.262284 4.253851 0.000000 6.037763 4.896320 2.414656 5.431768 4.644786 3.489505 2.096714 4.807852 6.017883 4.985793 2.147247 3.466243 4.173460 1.101725 4.792136 6.275894 2.495262 4.218985 3.866859 4.560586 2.577704 3.951192 7.205954 7.003538 4.942383 6.180405 6.412273 6.785975 5.953584 5.309967 4.363633 5.252399 0.000000 11.492585 2.438042 4.958738 5.950363 9.337558 7.830301 7.434649 10.272042 10.045212 9.651775 4.859536 4.573896 7.160783 6.226095 2.132255 1.107338 8.622650 5.816357 9.886071 3.377049 4.050179 2.662033 2.170198 2.154940 3.497409 9.959925 9.825016 11.120718 10.749977 9.234103 9.415840 7.878267 6.473491 0.000000 4.519404 7.051064 4.442113 6.470425 4.003213 3.493266 2.190298 3.468860 5.445014 4.455733 4.010775 5.066937 4.662488 2.580431 6.827904 8.337322 1.098443 5.284089 2.135255 6.359831 4.719469 6.097179 9.138066 9.073801 6.993430 5.641130 6.142646 5.926899 5.148220 5.192600 3.819757 5.562699 2.160754 8.582315 0.000000 8.738746 4.571677 5.295305 2.307699 6.476693 5.089401 5.341411 7.650227 6.796107 7.011396 3.428246 2.136179 4.007871 4.696565 2.175984 2.808064 6.755560 2.564031 7.723407 1.093110 3.884016 3.435981 2.631399 3.656033 5.809191 6.617120 6.461399 7.895497 8.047322 6.504753 7.151970 4.443142 5.513626 3.738196 7.173126 0.000000 2.628796 9.396975 6.830777 7.458981 3.565410 4.016221 3.502326 2.194151 4.710991 4.118935 5.994294 6.725623 5.331633 4.583110 8.860485 10.383233 2.160558 6.423790 1.095040 8.124778 6.968916 8.331236 11.010466 11.090347 9.449904 4.947633 5.660905 4.738616 4.306152 5.162819 3.799043 5.860234 4.531998 10.761693 2.486561 8.747740 0.000000 10.999216 4.572448 6.319035 4.586144 8.890418 7.421886 7.392616 9.893603 9.254107 9.521568 5.176631 4.277592 6.444840 6.491537 2.813580 2.208429 8.671113 4.969334 9.757141 3.009130 5.059055 4.042715 1.105003 3.528780 5.610738 8.934510 9.010005 10.354980 10.581585 9.091295 9.558962 6.921435 7.011468 2.568487 8.854306 2.648175 10.689312 0.000000 12.378241 4.817047 7.089443 5.863736 10.138191 8.699535 8.685204 11.248625 10.500609 10.569793 6.297845 5.468406 7.702000 7.711116 3.512197 2.180403 10.012467 6.246664 11.136527 4.062624 5.932804 4.680063 1.105272 2.809271 5.958910 10.288962 10.124404 11.599320 11.626791 10.010454 10.574830 8.132877 8.209877 2.464599 10.181601 3.706186 12.096835 1.789651 0.000000 10.951411 4.926001 6.633186 4.279591 8.658304 7.297756 7.502939 9.868774 8.899673 9.089954 5.328434 4.243253 6.191770 6.714376 2.919100 2.208445 8.905760 4.770921 9.924810 2.888532 5.316123 4.325467 1.105620 2.794962 6.246807 8.710159 8.454233 9.990503 10.112890 8.475891 9.210307 6.510943 7.402488 3.103444 9.236199 2.225640 10.939489 1.788616 1.780113 0.000000 11.082109 3.933514 5.733501 5.383527 8.668061 7.383872 7.422284 9.928287 9.160205 8.649029 5.101626 4.473043 6.535029 6.500767 2.799449 2.204772 8.801314 5.361762 9.898475 3.325424 4.699261 3.675258 2.835708 1.105912 5.399101 9.284587 8.631488 10.194991 9.663197 7.928984 8.571311 6.991186 7.089653 3.085423 9.057068 3.343795 10.907785 3.838624 3.223691 2.628077 0.000000 12.572557 3.940622 6.403302 6.715148 10.213867 8.842850 8.713151 11.384186 10.765972 10.264554 6.207905 5.711250 8.027048 7.635905 3.484136 2.198217 10.030079 6.745436 11.216027 4.424293 5.512708 4.208430 2.768322 1.105531 5.220352 10.817510 10.301836 11.821927 11.306956 9.609517 10.111579 8.548904 8.057052 2.501963 10.144396 4.463649 12.178807 3.805139 2.569488 3.074973 1.790822 0.000000 11.478824 2.618184 4.850292 6.410295 9.166292 7.818215 7.515967 10.256365 9.915428 9.076548 5.027872 4.876066 7.224519 6.373373 2.762346 2.207760 8.752975 6.104549 9.976877 3.866177 4.146973 2.967187 3.516808 1.103246 3.966107 10.088480 9.524731 10.932704 10.121883 8.486848 8.782204 7.889058 6.697568 2.484904 8.795733 4.309670 10.899125 4.384027 3.796875 3.831967 1.795054 1.790744 0.000000 7.547511 3.751316 0.989664 6.263155 5.910181 4.789362 3.629195 6.310970 7.284779 5.781043 2.567431 3.948352 5.272938 2.475085 4.397571 5.714373 4.169929 5.085692 5.472017 4.641261 1.986867 3.203502 6.965602 6.082406 3.770885 7.624884 7.448463 8.064295 6.757695 5.849697 5.003628 6.322657 2.020268 5.828153 3.813562 5.709867 6.118133 7.044452 7.852672 7.231795 6.254478 7.106887 5.502716 0.000000 10.687248 2.133979 3.050986 7.281299 9.000755 7.555924 6.534912 9.445286 10.131878 9.292412 4.420434 5.150916 7.507762 5.158359 3.806192 4.303671 7.212885 6.583573 8.577337 4.865196 3.184713 2.737090 5.497053 5.121043 1.105837 10.121791 10.253606 11.081612 10.354369 9.245954 8.722589 8.519681 4.749381 3.635994 6.726117 5.781358 9.181390 5.403875 6.009422 6.323380 5.926423 5.739764 4.683878 4.011570 0.000000 11.971979 2.052099 3.858445 8.299753 10.137435 8.723273 7.776013 10.709708 11.266975 10.210089 5.506042 6.156712 8.613300 6.382313 4.342304 4.403187 8.527259 7.648278 9.897893 5.642985 4.104259 3.338101 5.762789 4.723482 1.100600 11.362996 11.259927 12.221829 11.265927 10.031731 9.598798 9.584292 6.035818 3.624864 8.071175 6.502672 10.534274 5.972026 6.044884 6.602456 5.648889 5.139966 4.044611 4.771659 1.808214 0.000000 10.490411 2.138503 2.280727 7.749821 8.781685 7.463540 6.379491 9.238954 10.034996 8.771692 4.419284 5.408207 7.588107 5.015036 4.270238 4.910541 6.989705 6.871405 8.348753 5.308598 3.017295 2.901363 6.344053 5.257542 1.099771 10.220157 10.111277 10.919035 9.789782 8.700779 8.063799 8.620723 4.525443 4.451873 6.474268 6.330847 8.934453 6.494684 6.893417 7.007340 5.939544 5.969022 4.503145 3.100502 1.803648 1.814419 0.000000 0.4532359 0.1167348 0.0985505 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= 282 282 282 282 282 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 15866 LenP2D= 49318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.74D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 282 282 282 282 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1112.33199379699 -1112.43803882100 -0.106045024009 -1112.27487700194 0.163161819062 -1112.37630707365 -0.101430071709 -1112.78048602548 -0.404178951836 -1112.80615594280 -0.025669917321 -1112.81633180690 -0.010175864100 -1112.81757395495 -0.001242148048 -1112.81799651532 -0.000422560372 -1112.81807733740 -0.000080822073 -1112.81808344223 -0.000006104838 -1112.81814733183 -0.000063889600 -1112.81816175186 -0.000014420030 -1112.81815829645 0.000003455419 -1112.81816223956 -0.000003943119 -1112.81816234434 -0.000000104777 -1112.81816234717 -0.000000002826 -1112.81816234749 -0.000000000325 -1112.81816234745 0.000000000038 -1112.81816234752 -0.000000000068 -1112.81816235 20 1.109006047315e+03 -6.959474412417e+03 2.555106204737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21942076e+00 1.18477958e+00 -5.57027527e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.047341124 -0.019780786 -0.006100625 -0.011154153 0.008717908 -0.033181708 -0.014402653 0.022339332 -0.000898930 -0.011016163 -0.049514489 0.039487417 0.002546571 -0.016897063 0.004377302 0.026039339 0.017087304 -0.006486637 0.018805377 -0.003446703 -0.001701453 -0.025824255 0.025249435 0.007838025 -0.002661038 -0.001837620 0.001994643 -0.001648727 0.010524963 -0.005141244 0.020397575 0.013587151 0.003153978 -0.004300328 -0.014695100 -0.002755506 -0.011563793 -0.009714685 -0.000583859 -0.041851625 0.002816020 0.001206532 -0.007433627 -0.016490588 0.001188167 -0.020539512 -0.008575659 -0.004521749 -0.021900451 0.002988390 0.003891102 0.014136669 0.032475636 -0.026780519 0.017677256 -0.012862590 -0.010922788 0.006695435 -0.002065169 0.001463730 0.000695020 -0.006391028 -0.000858473 0.007106550 0.002557655 0.010092407 0.000644599 0.000419690 0.003085701 0.002842894 0.000182668 -0.003014917 -0.008405513 0.011457942 0.011278623 0.000376878 -0.003037208 0.004345726 -0.005819011 -0.001932505 -0.002691917 0.003337419 0.004208865 0.000027015 0.005568764 -0.001873008 -0.000993665 -0.004003350 -0.004036452 -0.001077500 -0.003133581 0.005972598 0.001270765 0.005201626 -0.005701811 -0.001605190 0.002051182 0.007267099 0.002202587 0.000450453 0.008258426 -0.001989618 -0.007235100 0.005412175 0.002703187 0.001100239 -0.003834529 0.002296735 0.008069281 0.001398939 0.001673513 -0.000228311 0.003652038 0.005958233 -0.005863889 -0.002134015 -0.001787073 0.004066530 -0.004772042 0.002222362 0.004120530 -0.005305549 0.001981091 -0.006043152 -0.001927038 -0.000596906 0.002243052 0.001949329 -0.005418293 0.016029919 0.007123950 -0.003574713 -0.003311145 -0.006145330 0.007267310 -0.002798619 0.001810511 -0.004779796 0.003593712 0.005512945 0.006456926 0.049514489 0.012142456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1112.85071305488 -1112.85072285172 -0.000009796836 -1112.85072281186 0.000000039856 -1112.85072288713 -0.000000075272 -1112.85072290050 -0.000000013371 -1112.85072290502 -0.000000004516 -1112.85072290533 -0.000000000312 -1112.85072290531 0.000000000020 -1112.85072290534 -0.000000000033 -1112.85072291 9 1.107356819371e+03 -6.869387613456e+03 2.511213771941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V -18.818957 -18.801890 -18.757170 -18.739900 -9.991126 -9.989984 -9.985148 -9.982753 -9.951997 -9.951545 -9.950227 -9.947487 -9.946476 -9.943836 -9.941077 -9.933620 -9.932254 -9.924844 -9.918297 -9.912897 -9.910911 -9.903834 -9.886290 -9.884367 -9.883334 -0.999841 -0.972032 -0.950390 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13255 0.85912 0.97806 0.86595 1.05858 1.27774 1.02330 0.21988 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0.50907 0.24611 0.50960 0.25517 0.51138 0.25805 0.51156 0.21630 0.51592 0.24435 0.51282 0.25812 0.51588 0.25058 0.50836 0.18835 0.50956 0.23215 0.51034 0.26283 0.51078 0.26953 0.51120 0.27453 0.50993 0.27647 0.51130 0.27519 0.51036 0.23957 0.47772 0.14704 0.51229 0.26932 0.51378 0.25402 0.50982 0.22906 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.212294 -0.276811 -0.439026 -0.241294 -0.038690 0.431983 0.453055 0.182335 -0.777647 -0.708656 0.344084 0.273940 -0.549402 -0.662132 0.428907 -0.181036 -0.335965 -0.055229 -0.390382 -0.614317 -0.067811 -0.031707 -0.718439 -0.701658 -0.502766 0.235054 0.218535 0.265789 0.244821 0.235237 0.230564 0.272141 0.239726 0.229058 0.233548 0.303294 0.258285 0.226832 0.219683 0.214264 0.213597 0.213511 0.250068 0.375233 0.218390 0.232203 0.261125 0.00000 -1.47360532e+00 2.06018714e+00 -5.89886474e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7455 5.2365 -1.4993 6.6104 -162.6940 -143.2849 -147.9478 -1.0709 -8.5059 6.0960 -11.3851 8.0240 3.3611 -1.0709 -8.5059 6.0960 -238.6648 108.9538 25.6279 11.8051 11.6103 6.1428 24.5235 14.0461 -1.6065 0.2980 -12310.3690 -2670.9898 -627.6685 -185.3143 -187.3418 -122.7844 43.7455 26.6770 -13.0756 -2041.1472 -1942.5891 -544.0246 64.4265 22.8519 -36.7209 0 -1112.8507229 5.92E-9 5.607E-6 -8.4645318,5.9656618,2.49887,-0.7962046,-6.3238992,4.532255 C01 [X(C21H22O4)] -1.4736053 2.0601871 -0.5898865 @ 0.000009265 0.000000687 0.000005063 -0.000000038 0.000010661 -0.000007703 -0.000001220 -0.000003342 -0.000006359 0.000005410 0.000009495 -0.000003117 0.000002508 -0.000001954 -0.000016953 -0.000004483 0.000003467 0.000006200 -0.000001954 -0.000002821 -0.000001177 -0.000011185 0.000010739 -0.000001782 0.000001745 -0.000003477 0.000005401 0.000001983 -0.000004269 0.000017489 -0.000003063 0.000000289 -0.000005274 0.000001192 0.000001182 0.000008718 0.000005254 0.000003619 0.000007531 0.000002103 0.000000309 -0.000001034 0.000010317 -0.000001069 0.000011324 -0.000011635 0.000014161 -0.000016982 -0.000000048 0.000005371 -0.000000765 -0.000008492 -0.000012338 -0.000001261 0.000000138 -0.000000756 0.000000438 -0.000000570 0.000005554 0.000004286 0.000006586 0.000003747 -0.000005930 -0.000008811 -0.000005226 0.000002169 -0.000002833 -0.000019942 0.000014711 -0.000002224 -0.000002182 0.000004959 -0.000001570 -0.000013407 -0.000000731 0.000001570 0.000003357 0.000002534 0.000001297 -0.000000365 0.000004489 0.000000556 0.000000037 0.000002767 0.000000479 -0.000002562 -0.000000208 0.000000448 -0.000002502 0.000000706 0.000000382 -0.000001896 -0.000001667 -0.000002548 0.000000944 0.000003020 -0.000000523 0.000000844 -0.000004254 0.000006811 0.000000902 -0.000000178 -0.000000840 0.000001725 -0.000004148 0.000001152 0.000000446 0.000001700 -0.000001312 0.000002436 -0.000002250 -0.000001898 0.000000923 0.000000152 0.000001994 0.000003018 0.000003001 0.000001148 0.000006386 -0.000002757 0.000003073 -0.000003295 0.000002414 0.000001899 -0.000004821 0.000000515 -0.000000141 -0.000005707 -0.000002180 -0.000000238 -0.000002265 -0.000002076 0.000001328 0.000003096 -0.000007427 -0.000000163 -0.000001254 -0.000008136 -0.000002847 0.000002058 -0.000005237 316.2222999999998 AuxInfo=1/0/N:23,24,9,10,25,17,19,14,20,13,16,7,15,12,11,6,18,8,21,22,5,4,1,3,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:47O1OOO1CC3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s5;s5;;s11;s6;s7s11;;s15;s7;s4s12s13;s8s17;s12s15;s3s11;s2s15s21;s16;s16;s2;s9;s9;s9;s10;s10;s10;s13;s14;s16;s17;s20;s19;s23;s23;s23;s24;s24;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000130631 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:23,24,9,10,25,17,19,14,20,13,16,7,15,12,11,6,18,8,21,22,5,4,1,3,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:47O1OOO1CC3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s5;s5;;s11;s6;s7s11;;s15;s7;s4s12s13;s8s17;s12s15;s3s11;s2s15s21;s16;s16;s2;s9;s9;s9;s10;s10;s10;s13;s14;s16;s17;s20;s19;s23;s23;s23;s24;s24;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29026.inp" -scrdir="/scratch/" chk=000130631-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 000130631 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000029 0.000009 0.015596 0.005531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.912001e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2137.9663013244 294 688 294 90 90 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:23,24,9,10,25,17,19,14,20,13,16,7,15,12,11,6,18,8,21,22,5,4,1,3,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:47O1OOO1CC3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s5;s5;;s11;s6;s7s11;;s15;s7;s4s12s13;s8s17;s12s15;s3s11;s2s15s21;s16;s16;s2;s9;s9;s9;s10;s10;s10;s13;s14;s16;s17;s20;s19;s23;s23;s23;s24;s24;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.491562 0.000000 8.239566 2.844096 0.000000 6.954715 6.372413 6.156202 0.000000 2.467408 8.465292 6.518424 4.827253 0.000000 3.738148 7.024323 5.251568 3.670181 1.547330 0.000000 4.219773 6.285302 4.144745 4.433915 2.575744 1.473379 0.000000 1.268333 9.225585 6.984229 6.028313 1.559146 2.590658 2.956592 0.000000 2.807588 9.483328 7.813483 4.809985 1.545953 2.604048 3.924458 2.529060 0.000000 3.203367 8.554580 6.521035 5.667910 1.577926 2.506967 3.205427 2.478569 2.533647 0.000000 6.751613 3.802482 2.482684 3.733235 4.727066 3.247122 2.600588 5.498277 5.773315 5.089193 0.000000 7.003846 4.255909 3.765163 2.400335 4.800395 3.298032 3.263347 5.824394 5.494950 5.322489 1.438059 0.000000 4.784464 6.761270 5.533295 2.352041 2.520593 1.378113 2.519538 3.779981 2.894750 3.404264 3.178536 2.622133 0.000000 5.605659 4.932747 2.819325 4.416678 3.881211 2.561325 1.395099 4.342695 5.155380 4.299959 1.448910 2.573965 3.102946 0.000000 9.426143 2.400306 3.728461 4.148114 7.221903 5.730878 5.434767 8.211865 7.940852 7.537589 2.892393 2.486043 5.072572 4.326954 0.000000 10.888913 2.792062 4.959774 5.086358 8.643072 7.171748 6.953056 9.690991 9.253471 8.934015 4.419261 3.893400 6.390417 5.852504 1.527248 0.000000 3.626390 7.275978 4.813379 5.778275 2.910434 2.514946 1.465095 2.476112 4.347320 3.496504 3.840569 4.669540 3.778969 2.423169 6.717147 8.242725 0.000000 6.185225 5.742178 5.081389 1.282268 3.968515 2.620382 3.218273 5.132629 4.322591 4.731330 2.610347 1.496926 1.477267 3.171380 3.795023 5.027940 4.616767 0.000000 2.389158 8.616632 6.162327 6.417528 2.585819 2.924191 2.506218 1.469423 3.858241 3.259924 5.073533 5.718418 4.252472 3.714059 7.925930 9.445310 1.371895 5.368169 0.000000 8.388824 3.682261 4.202754 2.746679 6.144898 4.675632 4.663840 7.226098 6.707685 6.599254 2.461269 1.416471 3.828132 3.826758 1.406965 2.575429 6.048304 2.461377 7.128886 0.000000 8.010588 2.485994 1.414302 4.854326 6.051608 4.628176 3.801784 6.743802 7.165210 6.227579 1.441067 2.459449 4.590609 2.454143 2.460102 3.851494 4.825150 3.880191 6.148214 2.791498 0.000000 9.247915 1.397843 2.411834 5.033841 7.173988 5.702396 5.068748 7.990460 8.136337 7.368276 2.500866 2.861006 5.378878 3.769988 1.431842 2.552913 6.178848 4.351424 7.483772 2.433759 1.414920 0.000000 11.273863 4.272121 6.252188 4.826807 9.041933 7.597734 7.597403 10.144023 9.425529 9.502327 5.254179 4.373002 6.609682 6.658480 2.572602 1.544686 8.935050 5.152726 10.042935 2.973049 5.012826 3.865386 0.000000 11.499317 3.189616 5.421377 5.867121 9.148499 7.776919 7.626657 10.303672 9.753357 9.190116 5.135715 4.682804 7.012227 6.557532 2.522009 1.558115 8.943730 5.772258 10.126337 3.466171 4.478335 3.239839 2.553572 0.000000 10.879528 1.480262 2.822584 7.434845 9.073921 7.662340 6.686418 9.618750 10.223644 9.187398 4.464898 5.215072 7.605677 5.291945 3.684230 4.102775 7.433206 6.702913 8.804181 4.866556 3.068598 2.494376 5.483879 4.595212 0.000000 3.143450 9.587919 8.053845 4.467291 2.207490 2.838159 4.132709 2.916747 1.104342 3.514542 5.870265 5.456372 2.882926 5.312982 7.913024 9.189439 4.578018 4.162740 4.128591 6.620550 7.304969 8.208197 9.219661 9.835277 10.317737 0.000000 3.826895 9.384274 7.940453 4.524970 2.205805 2.958176 4.384017 3.489865 1.103856 2.706155 5.839160 5.390280 2.865198 5.455349 7.730722 8.952948 5.055262 4.172045 4.747075 6.473149 7.195060 8.045627 9.080077 9.321761 10.257813 1.795403 0.000000 2.387331 10.475684 8.665735 5.897819 2.165750 3.527108 4.702064 2.612515 1.102072 2.823636 6.750604 6.562774 3.982178 6.011027 9.008660 10.335213 4.848803 5.421374 4.074800 7.795290 8.118849 9.147481 10.525346 10.803517 11.168757 1.780355 1.789288 0.000000 2.963971 9.636290 7.542022 6.589336 2.206102 3.474899 4.178247 2.680347 2.737997 1.104312 6.186002 6.408334 4.349861 5.338211 8.634827 10.019451 4.211154 5.735220 3.650098 7.678312 7.312316 8.465430 10.562501 10.240425 10.245172 3.795293 2.956212 2.580152 0.000000 4.175207 8.270096 6.519177 5.261962 2.204815 2.743416 3.620492 3.455968 2.777323 1.104223 4.985773 5.028291 3.226843 4.497699 7.129582 8.437687 4.257666 4.418906 4.239442 6.173709 6.088797 7.087834 8.972867 8.562814 9.054116 3.757220 2.495313 3.233698 1.797223 0.000000 3.616579 8.071784 5.829798 6.091721 2.240148 2.755448 2.916754 2.741565 3.514608 1.104265 4.774296 5.295145 3.834330 3.858353 7.352899 8.786443 3.031637 5.004445 3.009420 6.583759 5.751179 6.980287 9.516585 9.018826 8.581300 4.397877 3.758337 3.813691 1.793186 1.792592 0.000000 4.805622 7.678376 6.591998 2.438440 2.658665 2.117090 3.481533 4.021621 2.406822 3.559390 4.225102 3.485643 1.095265 4.189143 5.829712 7.027789 4.595275 2.111467 4.810120 4.501437 5.610605 6.296493 7.071446 7.583899 8.602930 2.311984 2.134250 3.494953 4.328644 3.262284 4.253851 0.000000 6.037763 4.896320 2.414656 5.431768 4.644786 3.489504 2.096714 4.807851 6.017883 4.985793 2.147247 3.466243 4.173460 1.101725 4.792135 6.275894 2.495261 4.218985 3.866859 4.560586 2.577704 3.951192 7.205954 7.003538 4.942383 6.180404 6.412272 6.785975 5.953583 5.309967 4.363633 5.252398 0.000000 11.492585 2.438042 4.958738 5.950363 9.337558 7.830301 7.434649 10.272042 10.045213 9.651774 4.859536 4.573896 7.160783 6.226094 2.132255 1.107338 8.622651 5.816357 9.886071 3.377049 4.050180 2.662033 2.170198 2.154940 3.497409 9.959925 9.825016 11.120718 10.749978 9.234103 9.415841 7.878267 6.473491 0.000000 4.519404 7.051064 4.442114 6.470426 4.003213 3.493267 2.190299 3.468859 5.445013 4.455733 4.010776 5.066937 4.662488 2.580432 6.827904 8.337322 1.098443 5.284089 2.135255 6.359832 4.719469 6.097180 9.138067 9.073801 6.993430 5.641130 6.142646 5.926899 5.148219 5.192600 3.819757 5.562699 2.160754 8.582316 0.000000 8.738745 4.571676 5.295305 2.307699 6.476692 5.089400 5.341411 7.650227 6.796106 7.011395 3.428246 2.136179 4.007871 4.696564 2.175985 2.808064 6.755559 2.564031 7.723407 1.093110 3.884016 3.435981 2.631400 3.656033 5.809192 6.617120 6.461399 7.895497 8.047322 6.504753 7.151970 4.443142 5.513625 3.738196 7.173126 0.000000 2.628796 9.396975 6.830777 7.458982 3.565410 4.016221 3.502326 2.194151 4.710990 4.118935 5.994294 6.725622 5.331633 4.583110 8.860485 10.383233 2.160558 6.423790 1.095040 8.124778 6.968915 8.331236 11.010466 11.090347 9.449904 4.947633 5.660905 4.738616 4.306151 5.162818 3.799043 5.860234 4.531998 10.761693 2.486560 8.747739 0.000000 10.999216 4.572448 6.319034 4.586143 8.890417 7.421886 7.392615 9.893603 9.254107 9.521567 5.176631 4.277591 6.444840 6.491537 2.813580 2.208429 8.671113 4.969334 9.757140 3.009129 5.059055 4.042715 1.105003 3.528781 5.610738 8.934509 9.010005 10.354980 10.581584 9.091295 9.558962 6.921435 7.011467 2.568487 8.854306 2.648175 10.689312 0.000000 12.378241 4.817047 7.089443 5.863736 10.138192 8.699535 8.685204 11.248625 10.500610 10.569793 6.297845 5.468407 7.702000 7.711116 3.512197 2.180403 10.012467 6.246665 11.136527 4.062624 5.932804 4.680063 1.105272 2.809271 5.958910 10.288963 10.124405 11.599321 11.626791 10.010455 10.574831 8.132878 8.209877 2.464599 10.181601 3.706187 12.096836 1.789652 0.000000 10.951411 4.926000 6.633186 4.279591 8.658304 7.297756 7.502939 9.868774 8.899673 9.089953 5.328434 4.243253 6.191770 6.714375 2.919100 2.208445 8.905760 4.770921 9.924809 2.888532 5.316123 4.325467 1.105620 2.794962 6.246807 8.710159 8.454233 9.990503 10.112890 8.475891 9.210308 6.510944 7.402488 3.103443 9.236199 2.225640 10.939489 1.788616 1.780113 0.000000 11.082109 3.933514 5.733501 5.383527 8.668062 7.383872 7.422285 9.928287 9.160206 8.649028 5.101626 4.473044 6.535030 6.500767 2.799449 2.204773 8.801314 5.361763 9.898475 3.325424 4.699262 3.675258 2.835708 1.105911 5.399102 9.284587 8.631488 10.194992 9.663197 7.928984 8.571312 6.991187 7.089653 3.085423 9.057069 3.343796 10.907785 3.838625 3.223692 2.628077 0.000000 12.572557 3.940622 6.403302 6.715149 10.213867 8.842851 8.713152 11.384186 10.765973 10.264554 6.207905 5.711251 8.027048 7.635906 3.484137 2.198218 10.030079 6.745437 11.216027 4.424293 5.512708 4.208430 2.768323 1.105531 5.220352 10.817511 10.301836 11.821928 11.306956 9.609517 10.111580 8.548905 8.057052 2.501963 10.144397 4.463650 12.178807 3.805140 2.569488 3.074973 1.790822 0.000000 11.478823 2.618183 4.850291 6.410295 9.166292 7.818215 7.515967 10.256364 9.915428 9.076547 5.027871 4.876066 7.224519 6.373372 2.762346 2.207760 8.752974 6.104548 9.976877 3.866176 4.146973 2.967186 3.516808 1.103246 3.966108 10.088479 9.524731 10.932704 10.121883 8.486848 8.782204 7.889059 6.697568 2.484904 8.795733 4.309670 10.899125 4.384027 3.796875 3.831966 1.795054 1.790744 0.000000 7.547511 3.751316 0.989665 6.263155 5.910182 4.789362 3.629195 6.310969 7.284778 5.781042 2.567430 3.948351 5.272937 2.475085 4.397571 5.714372 4.169928 5.085691 5.472017 4.641260 1.986866 3.203502 6.965602 6.082406 3.770885 7.624883 7.448463 8.064295 6.757694 5.849696 5.003628 6.322656 2.020268 5.828153 3.813562 5.709867 6.118132 7.044451 7.852672 7.231795 6.254478 7.106887 5.502716 0.000000 10.687248 2.133979 3.050985 7.281299 9.000755 7.555924 6.534911 9.445285 10.131878 9.292411 4.420433 5.150916 7.507761 5.158359 3.806191 4.303671 7.212884 6.583573 8.577336 4.865195 3.184713 2.737090 5.497053 5.121043 1.105836 10.121791 10.253606 11.081612 10.354368 9.245953 8.722589 8.519681 4.749381 3.635994 6.726117 5.781357 9.181390 5.403874 6.009422 6.323380 5.926423 5.739764 4.683877 4.011570 0.000000 11.971979 2.052099 3.858444 8.299752 10.137435 8.723273 7.776013 10.709707 11.266975 10.210088 5.506041 6.156712 8.613299 6.382313 4.342303 4.403186 8.527258 7.648278 9.897892 5.642984 4.104259 3.338100 5.762789 4.723482 1.100600 11.362996 11.259926 12.221829 11.265926 10.031731 9.598798 9.584292 6.035818 3.624864 8.071175 6.502672 10.534273 5.972026 6.044883 6.602456 5.648889 5.139966 4.044611 4.771659 1.808214 0.000000 10.490411 2.138504 2.280727 7.749821 8.781686 7.463540 6.379491 9.238954 10.034996 8.771692 4.419284 5.408208 7.588107 5.015036 4.270238 4.910541 6.989705 6.871405 8.348753 5.308598 3.017295 2.901363 6.344053 5.257543 1.099771 10.220157 10.111277 10.919036 9.789782 8.700780 8.063799 8.620723 4.525443 4.451874 6.474269 6.330847 8.934452 6.494683 6.893417 7.007340 5.939545 5.969022 4.503146 3.100502 1.803648 1.814419 0.000000 C21H22O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:23,24,9,10,25,17,19,14,20,13,16,7,15,12,11,6,18,8,21,22,5,4,1,3,2/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:47O1OOO1CC3C3C3CCC3C3C3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s5;s5;s5;;s11;s6;s7s11;;s15;s7;s4s12s13;s8s17;s12s15;s3s11;s2s15s21;s16;s16;s2;s9;s9;s9;s10;s10;s10;s13;s14;s16;s17;s20;s19;s23;s23;s23;s24;s24;s24;s3;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4532359 0.1167348 0.0985505 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= 18915 NPrTT= 96732 LenC2= 15866 LenP2D= 49318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.74D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 282 282 282 282 282 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1112.37410433801 -1112.40519099848 -0.031086660477 -1112.05961000729 0.345580991197 -1110.84249172728 1.217118280010 -1110.84237336616 0.000118361120 -1110.21517276169 0.627200604462 -1110.20535930054 0.009813461149 -1101.19362593025 9.011733370294 -1111.53397127443 -10.340345344183 -1109.76953050323 1.764440771207 -1112.67632835427 -2.906797851042 -1112.75653881371 -0.080210459439 -1112.83209400801 -0.075555194303 -1112.84639617583 -0.014302167820 -1112.85006988257 -0.003673706738 -1112.85067222759 -0.000602345023 -1112.85071129762 -0.000039070035 -1112.85072189298 -0.000010595351 -1112.85072248825 -0.000000595269 -1112.85072272532 -0.000000237071 -1112.85072277690 -0.000000051579 -1112.85072278364 -0.000000006743 -1112.85072278774 -0.000000004105 -1112.85072278817 -0.000000000427 -1112.85072278802 0.000000000149 -1112.85072278800 0.000000000024 -1112.85072279 26 1.107356814780e+03 -6.869387620576e+03 2.511213781684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 402653184 MDV= 402474587 LenX= 402474587 LenY= 402387710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652416 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= 710000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 2.35D+03 2.95D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 6.38D+02 3.97D+00. 144 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 2.04D+00 7.33D-02. 144 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.20D-03 1.99D-03. 98 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.26D-07 2.08D-05. 13 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 1.02D-11 1.68D-07. 2 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 5.63D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 689 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 482.707 -7.271 257.398 5.895 1.586 143.230 1074.985 -9.537 594.251 30.602 29.727 237.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10491.400S 2017-07-17T09:50:16.000+02:00 -18.81896 -18.80189 -18.75717 -18.73990 -9.99113 -9.98998 -9.98515 -9.98275 -9.95200 -9.95155 -9.95023 -9.94749 -9.94648 -9.94384 -9.94108 -9.93362 -9.93225 -9.92484 -9.91830 -9.91290 -9.91091 -9.90383 -9.88629 -9.88437 -9.88334 -0.99984 -0.97203 -0.95039 -0.93408 -0.81305 -0.79766 -0.75480 -0.74230 -0.72181 -0.70485 -0.69774 -0.67343 -0.64901 -0.62869 -0.62023 -0.61471 -0.60999 -0.57991 -0.56886 -0.54379 -0.54113 -0.52148 -0.49624 -0.48762 -0.47561 -0.46430 -0.45261 -0.44211 -0.43862 -0.42236 -0.41294 -0.40537 -0.40259 -0.39663 -0.39476 -0.39063 -0.38773 -0.37821 -0.37515 -0.36833 -0.36397 -0.35673 -0.35299 -0.34782 -0.34052 -0.34034 -0.33602 -0.33129 -0.32834 -0.32483 -0.31453 -0.31132 -0.30664 -0.30521 -0.30274 -0.29425 -0.29324 -0.28973 -0.26626 -0.25635 -0.24489 -0.20849 -0.20644 -0.20527 -0.19629 -0.12747 -0.10552 -0.07663 -0.03966 -0.00988 0.00597 0.01975 0.03438 0.05111 0.07618 0.08629 0.09153 0.09407 0.09888 0.10269 0.11318 0.11467 0.11931 0.12235 0.12556 0.12912 0.13442 0.13787 0.14911 0.15106 0.15216 0.15775 0.16378 0.16557 0.16709 0.16991 0.17402 0.17478 0.17861 0.18291 0.18732 0.19100 0.19396 0.19612 0.20190 0.20887 0.21918 0.22094 0.22416 0.22813 0.23147 0.23479 0.23689 0.24889 0.25429 0.25761 0.26443 0.26804 0.27129 0.27497 0.28199 0.28412 0.29527 0.30231 0.30590 0.30886 0.31249 0.31301 0.31771 0.32174 0.32512 0.33067 0.33789 0.34520 0.35173 0.35662 0.36099 0.36516 0.37518 0.37693 0.38169 0.38501 0.39596 0.39875 0.40291 0.40771 0.41825 0.41901 0.42062 0.43153 0.43522 0.44117 0.44766 0.45968 0.46584 0.46829 0.47521 0.48113 0.48200 0.49323 0.49924 0.50660 0.52354 0.53238 0.54402 0.55192 0.55710 0.56146 0.57279 0.58187 0.58593 0.58992 0.60246 0.62163 0.62453 0.64279 0.65383 0.67290 0.68030 0.70167 0.70311 0.72094 0.73731 0.75731 0.76581 0.78236 0.78662 0.79931 0.80560 0.83010 0.84025 0.84574 0.85220 0.87111 0.88171 0.90400 0.90828 0.91333 0.92560 0.93629 0.94095 0.95811 0.95926 0.97410 0.98292 0.99100 1.02125 1.02607 1.03099 1.04604 1.05728 1.07174 1.07493 1.08316 1.08679 1.09252 1.10177 1.10797 1.11967 1.12700 1.12916 1.14386 1.15148 1.15708 1.16719 1.17855 1.18539 1.19911 1.20394 1.21533 1.22166 1.23769 1.26570 1.31792 1.34486 1.35883 1.38910 1.43333 1.45404 1.46579 1.69544 1.70912 1.71856 1.76149 22.27400 22.42661 22.48840 22.51202 22.54135 22.55345 22.55880 22.58605 22.60506 22.61243 22.62678 22.63844 22.65444 22.67974 22.69123 22.71691 22.72058 22.72912 22.75333 22.77005 22.80575 41.49313 41.55107 41.55448 41.56757 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.212292 -0.276810 -0.439027 -0.241299 -0.038696 0.432029 0.453046 0.182318 -0.777641 -0.708650 0.344058 0.273961 -0.549439 -0.662171 0.428898 -0.181088 -0.335953 -0.055204 -0.390383 -0.614301 -0.067808 -0.031690 -0.718421 -0.701661 -0.502775 0.235050 0.218536 0.265786 0.244821 0.235236 0.230568 0.272140 0.239736 0.229070 0.233547 0.303298 0.258286 0.226831 0.219682 0.214263 0.213603 0.213516 0.250074 0.375234 0.218392 0.232204 0.261127 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C C C C C C C C C C C C C C C -0.212292 -0.276810 -0.063793 -0.241299 -0.038696 0.432029 0.453046 0.182318 -0.058270 0.001975 0.344058 0.273961 -0.277299 -0.422435 0.428898 0.047981 -0.102405 -0.055204 -0.132097 -0.311003 -0.067808 -0.031690 -0.057644 -0.024467 0.208948 -0.00426 1.45296062e+00 2.07078215e+00 6.03907705e-01 4.82706951e+02 -7.27058125e+00 2.57397872e+02 5.89538522e+00 1.58555062e+00 1.43230129e+02 -48.5673 -4.5437 -3.7109 -3.2613 3.4951 5.1824 24.1862 28.2524 34.2073 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0080 27.9539 32.1350 40.7647 56.9637 77.8238 95.7219 111.6566 120.8547 149.3957 157.5124 184.1254 198.3238 217.6434 225.1355 229.9548 238.0323 249.1649 256.4774 274.3104 291.4208 296.3160 302.5578 309.5065 326.0619 334.8217 340.1965 354.7035 370.9585 397.7844 410.3537 431.1179 446.7569 464.7577 474.4408 484.9551 505.5437 532.9972 569.9969 580.0931 615.6161 631.4548 648.3210 668.0321 695.8133 727.4981 744.6720 758.6169 776.0006 786.7779 795.7324 829.6661 838.8770 874.1766 895.7095 911.3329 919.7991 923.7038 935.9684 949.1905 951.2501 956.5170 965.3582 987.5964 1005.4565 1029.5690 1044.7965 1076.9477 1101.9146 1107.8456 1116.8074 1120.3570 1149.5753 1151.0482 1159.3408 1182.6564 1203.7148 1218.2011 1229.3258 1241.0396 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