Gaussian 09 GINC-KIMIK2065 CBGUSER 000084746 EM64L-G09RevD.01 14-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 296.2557999999998 0 1 AuxInfo=1/0/N:20,21,22,12,13,14,17,19,18,16,15,11,10,9,6,8,7,5,2,3,4,1/E:(1,2,3)(4,5,6)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46SOO1O1CC3CC3C3C3C3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s8;s7;s9;s5;s5;s5;s10s11;s6;s11s16;s9;s10s18;s7;s7;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s19;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10254.inp" -scrdir="/scratch/" chk=000084746.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 000084746 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 5 5 5 6 6 7 7 7 7 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 2 3 4 8 46 6 12 13 14 8 16 10 20 21 22 9 11 18 15 19 15 17 23 24 25 26 27 28 29 30 31 32 17 33 34 19 36 35 37 38 39 40 41 42 43 44 45 1.6305 1.4505 1.4497 1.7632 0.9853 1.4949 1.559 1.559 1.5633 1.3952 1.3916 1.4915 1.5603 1.5602 1.5648 1.4044 1.4153 1.4044 1.3951 1.3918 1.4044 1.4044 1.097 1.097 1.0986 1.1039 1.0994 1.0946 1.0982 1.1029 1.0985 1.0866 1.3951 1.0827 1.0884 1.3951 1.083 1.0843 1.097 1.0954 1.0964 1.0963 1.0959 1.0962 1.0964 1.0963 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 6 12 12 13 5 5 8 10 10 10 20 20 21 1 1 6 8 8 11 7 7 15 9 9 15 5 5 5 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 10 10 11 6 6 17 11 11 16 9 9 19 10 10 18 7 7 7 37 37 38 7 7 7 40 40 41 7 7 7 43 43 44 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 8 4 8 8 46 12 13 14 13 14 14 8 16 16 20 21 22 21 22 22 6 9 9 11 18 18 15 19 19 15 17 17 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 11 32 32 17 33 33 16 34 34 19 36 36 18 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 107.4346 108.5643 104.6413 121.3595 107.3492 106.3031 116.3181 111.135 111.1472 115.2961 107.6722 105.5596 105.5492 121.8628 118.0883 120.0489 111.253 111.2647 115.4052 107.5524 105.4233 105.4239 117.7216 121.6016 120.6768 119.2758 121.4499 119.2743 119.9765 119.9768 120.0467 119.2757 119.2708 121.4535 112.7196 112.7046 109.8038 109.3531 106.0901 105.7289 106.2461 115.9593 118.4871 100.7829 98.3844 113.1761 117.137 107.208 115.6209 99.0033 113.0821 101.7944 120.6791 121.0194 118.294 120.0459 125.1527 114.8013 120.6818 120.4699 118.8483 120.6826 123.9001 115.3606 120.0416 122.892 117.0351 110.9164 112.5887 111.4351 105.6334 107.2626 108.7028 110.9558 111.4322 111.0308 107.804 107.3977 108.0524 111.3978 110.8036 112.0708 107.7299 106.5531 108.0685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 2 2 3 3 4 4 12 12 13 13 14 14 6 6 6 13 13 13 14 14 14 6 6 6 12 12 12 14 14 14 6 6 6 12 12 12 13 13 13 5 5 16 16 5 5 8 8 20 20 21 21 22 22 10 10 10 21 21 21 22 22 22 10 10 10 20 20 20 22 22 22 10 10 10 20 20 20 21 21 21 1 1 6 6 8 8 18 18 8 8 11 11 7 7 19 19 7 7 15 15 9 9 17 17 9 9 15 15 6 6 33 33 9 9 36 36 1 1 1 1 1 1 1 1 1 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 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 18 18 18 18 2 2 2 8 8 8 8 8 8 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 16 16 16 16 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 9 9 9 9 11 11 11 11 18 18 18 18 15 15 15 15 19 19 19 19 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 46 46 46 6 9 6 9 6 9 8 16 8 16 8 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 9 1 9 17 33 17 33 15 19 15 19 15 19 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 11 18 11 18 15 17 15 17 19 36 19 36 11 32 11 32 18 35 18 35 10 32 10 32 16 34 16 34 11 34 11 34 10 35 10 35 -64.9605 162.1275 48.9361 -113.9708 66.0422 -0.014 179.999 131.242 -48.745 -179.9838 -0.0037 60.1158 -119.9041 -59.9319 120.0482 62.6678 -61.7092 -179.2897 -175.3873 60.2356 -57.3449 -63.0065 172.6164 55.0359 97.7124 -151.273 -11.613 -24.2249 86.7897 -133.5503 -136.6126 -25.5981 114.062 12.8351 -97.214 150.0902 135.8991 25.8499 -86.8458 -110.2369 139.714 27.0183 -0.005 179.9821 -179.9847 0.0024 -179.9839 -0.075 -0.0034 179.9054 -150.0124 30.0027 90.0808 -89.9042 -29.9707 150.0443 172.2615 -69.6091 52.8327 -65.654 52.4754 174.9172 46.4711 164.6005 -72.9577 58.3408 178.4783 -61.0182 -63.7365 56.4011 176.9046 -175.8611 -55.7236 64.78 -173.8041 -53.8858 66.9162 -50.6211 69.2972 -169.9009 62.9975 -177.0841 -56.2822 179.987 -0.0056 0.0004 -179.9922 -179.9953 -0.0021 -0.0025 179.9907 179.9915 -2.8761 -0.0012 177.1312 -179.9783 -0.9873 0.0067 178.9976 179.9746 2.0699 -0.0104 -177.9151 -0.0002 -179.0182 -179.9933 0.9888 0.0011 -179.9648 179.9941 0.0282 0.0017 179.9682 -179.9162 0.0503 0.0076 178.0324 -177.3585 0.6662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 276 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 14816 LenP2D= 46160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.43D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00158 0.00222 0.00234 0.00261 0.00298 0.00315 0.00575 0.00701 0.01196 0.01738 0.01850 0.01891 0.01994 0.02014 0.02069 0.02089 0.02099 0.02117 0.02126 0.02179 0.02222 0.02373 0.02959 0.04896 0.04964 0.05100 0.05107 0.05242 0.05284 0.05349 0.05363 0.05407 0.05477 0.05513 0.05527 0.05563 0.05582 0.05620 0.05726 0.05793 0.06645 0.07349 0.09189 0.11846 0.13366 0.14434 0.14688 0.14912 0.15199 0.15588 0.15812 0.15856 0.15924 0.15962 0.15996 0.15998 0.16001 0.16005 0.16008 0.16013 0.16018 0.16021 0.16045 0.16088 0.16138 0.16198 0.16252 0.16344 0.16554 0.16695 0.16891 0.17876 0.18427 0.19325 0.22403 0.22502 0.23200 0.23561 0.24377 0.24780 0.25526 0.25966 0.26354 0.26609 0.26747 0.27041 0.27135 0.27708 0.28079 0.31787 0.32532 0.33322 0.33398 0.33503 0.33772 0.33842 0.33915 0.34029 0.34050 0.34058 0.34088 0.34094 0.34109 0.34114 0.34141 0.34161 0.34234 0.34257 0.34594 0.35005 0.35207 0.35229 0.35503 0.35991 0.36297 0.37891 0.41459 0.42448 0.44127 0.45051 0.45185 0.45704 0.45962 0.46536 0.47861 0.50387 0.52288 0.60153 0.72282 0.77638 1.41819 RFO step: Lambda=-7.74246098D-08. 1 2 0.00069121 0.00000023 0.00000018 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 R43 R44 R45 R46 R47 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 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 3.53967 3.06655 3.05512 3.68981 1.89453 2.95406 2.94707 2.95029 2.94942 2.66811 2.72732 2.91606 2.94622 2.94672 2.92828 2.73543 2.74233 2.71779 2.63786 2.71642 2.70862 2.69128 2.08956 2.08881 2.08673 2.08973 2.09056 2.07726 2.07663 2.08922 2.08965 2.06871 2.62233 2.05887 2.07155 2.63051 2.05897 2.07037 2.09018 2.08734 2.08872 2.08715 2.09010 2.08875 2.08846 2.08971 2.08974 1.79648 1.90911 1.66837 2.02577 2.09740 1.91675 1.82152 1.95197 1.92255 1.93396 1.85056 1.84183 1.96044 2.25728 2.04222 1.98356 1.90613 1.90486 1.96048 1.90803 1.89234 1.89144 2.14573 1.94311 2.19427 2.04031 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0.00091 0.00022 0.00018 0.00009 0.00005 -0.00011 -0.00004 0.00000 0.00007 0.00025 0.00017 0.00021 0.00013 0.00021 0.00013 -0.00035 -0.00035 -0.00037 -0.00026 -0.00026 -0.00028 -0.00027 -0.00028 -0.00030 -0.00016 -0.00015 -0.00016 -0.00016 -0.00014 -0.00016 -0.00017 -0.00016 -0.00018 0.00001 0.00000 0.00000 -0.00007 -0.00008 -0.00008 -0.00006 -0.00007 -0.00008 -0.00009 -0.00016 -0.00005 -0.00012 -0.00002 -0.00001 0.00004 0.00005 0.00005 0.00004 -0.00002 -0.00003 -0.00010 -0.00015 -0.00002 -0.00007 0.00012 0.00013 0.00004 0.00005 -0.00002 0.00003 -0.00003 0.00001 0.00006 0.00001 0.00007 0.00002 -0.00006 0.00000 -0.00012 -0.00007 -0.00002 -0.00004 -0.00001 -0.00003 0.00023 0.00016 -0.00003 0.00000 0.00001 -0.00002 0.00006 -0.00007 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 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-0.00048 -0.00041 -0.00043 -0.00040 -0.00042 0.00050 0.00049 0.00050 0.00038 0.00037 0.00038 0.00042 0.00041 0.00042 0.00048 0.00052 0.00055 0.00047 0.00051 0.00055 0.00046 0.00050 0.00054 0.00106 0.00108 0.00107 0.00116 0.00118 0.00117 0.00116 0.00119 0.00118 0.00080 0.00042 0.00082 0.00044 -0.00015 -0.00022 -0.00017 -0.00024 0.00028 0.00006 0.00036 0.00014 0.00023 0.00001 -0.00014 -0.00015 -0.00017 -0.00014 -0.00015 -0.00017 -0.00017 -0.00018 -0.00020 -0.00026 -0.00021 -0.00024 -0.00013 -0.00007 -0.00010 -0.00009 -0.00004 -0.00007 -0.00046 -0.00046 -0.00045 -0.00057 -0.00058 -0.00056 -0.00063 -0.00064 -0.00062 -0.00076 -0.00075 -0.00041 -0.00040 0.00010 0.00009 0.00010 0.00009 -0.00005 -0.00012 -0.00005 -0.00011 -0.00021 -0.00022 0.00000 0.00000 0.00026 0.00027 0.00005 0.00006 -0.00007 -0.00007 -0.00007 -0.00006 0.00014 0.00014 0.00014 0.00013 -0.00011 -0.00010 -0.00004 -0.00004 -0.00003 -0.00004 0.00004 0.00003 3.53988 3.06679 3.05502 3.68983 1.89455 2.95403 2.94712 2.95020 2.94947 2.66811 2.72727 2.91607 2.94625 2.94668 2.92828 2.73548 2.74235 2.71777 2.63788 2.71639 2.70861 2.69128 2.08956 2.08881 2.08673 2.08975 2.09055 2.07728 2.07665 2.08922 2.08962 2.06870 2.62232 2.05886 2.07155 2.63052 2.05896 2.07037 2.09018 2.08735 2.08871 2.08715 2.09010 2.08875 2.08846 2.08971 2.08973 1.79617 1.90931 1.66848 2.02575 2.09780 1.91641 1.82137 1.95204 1.92243 1.93399 1.85055 1.84183 1.96049 2.25716 2.04226 1.98364 1.90600 1.90494 1.96058 1.90798 1.89233 1.89145 2.14577 1.94309 2.19424 2.04027 2.21278 2.03012 2.15810 2.08859 2.03649 2.10691 2.06758 2.10870 1.96539 1.96835 1.88015 1.90428 1.87468 1.86580 1.92429 1.90507 1.96256 1.88522 1.90686 1.87773 1.97794 1.92864 1.90192 1.90697 1.86167 1.88328 2.13208 2.10732 2.04378 2.16063 2.05781 2.06473 2.11892 2.07596 2.08822 2.11563 2.10468 2.06286 2.14508 2.08103 2.05707 1.92038 1.95218 1.93617 1.88086 1.88998 1.88217 1.95242 1.91970 1.93546 1.88199 1.88207 1.89016 1.91235 1.94968 1.94984 1.87787 1.87782 1.89350 0.61185 -1.55172 2.75420 -2.14124 1.01369 -0.24807 2.90686 2.17060 -0.95766 -3.00433 0.11901 1.22563 -1.93422 -0.95452 2.16882 1.03256 -1.13196 3.09649 3.12839 0.96387 -1.09087 -1.07183 3.04684 0.99210 1.02615 3.09433 -1.10651 -1.08887 0.97931 3.06166 -3.09213 -1.02396 1.05839 1.19201 -0.95495 -3.02142 -2.97502 1.16121 -0.90526 -0.96645 -3.11340 1.10331 -0.05040 3.07589 3.10895 -0.04795 -3.11129 0.02537 0.01488 -3.13164 -2.10060 1.03985 2.09766 -1.04507 -0.00056 3.13990 -3.12414 -1.03424 1.06805 -1.04110 1.04880 -3.13210 1.01764 3.10753 -1.07336 1.02713 3.11814 -1.07471 -1.05656 1.03445 3.12479 -3.11585 -1.02484 1.06550 3.13908 -1.06488 1.05980 -1.03618 1.04305 -3.11545 1.03306 3.11229 -1.04621 -3.11006 0.03867 0.04532 -3.08914 3.13551 -0.00754 -0.01246 3.12767 -3.13969 0.00623 0.00901 -3.12826 3.14150 0.00308 0.00101 -3.13741 3.13799 -0.00566 -0.00466 3.13488 0.00774 -3.13692 -3.13235 0.00617 -0.02226 3.13319 3.11787 -0.00987 0.01900 -3.13654 -3.11765 0.01000 -0.00058 -3.14014 3.13679 -0.00277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.003848 0.000691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.161583e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 5 5 5 5 6 6 7 7 7 7 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 18 18 19 20 20 20 21 21 21 22 22 22 2 3 4 8 46 6 12 13 14 8 16 10 20 21 22 9 11 18 15 19 15 17 23 24 25 26 27 28 29 30 31 32 17 33 34 19 36 35 37 38 39 40 41 42 43 44 45 1.8731 1.6228 1.6167 1.9526 1.0025 1.5632 1.5595 1.5612 1.5608 1.4119 1.4432 1.5431 1.5591 1.5593 1.5496 1.4475 1.4512 1.4382 1.3959 1.4375 1.4333 1.4242 1.1057 1.1054 1.1043 1.1058 1.1063 1.0992 1.0989 1.1056 1.1058 1.0947 1.3877 1.0895 1.0962 1.392 1.0896 1.0956 1.1061 1.1046 1.1053 1.1045 1.106 1.1053 1.1052 1.1058 1.1058 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 6 6 6 12 12 13 5 5 8 10 10 10 20 20 21 1 1 6 8 8 11 7 7 15 9 9 15 5 5 5 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 10 10 11 6 6 17 11 11 16 9 9 19 10 10 18 7 7 7 37 37 38 7 7 7 40 40 41 7 7 7 43 43 44 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 8 4 8 8 46 12 13 14 13 14 14 8 16 16 20 21 22 21 22 22 6 9 9 11 18 18 15 19 19 15 17 17 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 11 32 32 17 33 33 16 34 34 19 36 36 18 35 35 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 102.9308 109.3838 95.5907 116.0682 120.172 109.8218 104.3654 111.8395 110.1542 110.8076 106.0294 105.5292 112.325 129.3324 117.0106 113.6498 109.2131 109.1402 112.3274 109.3219 108.4233 108.3716 122.9412 111.3317 125.7224 116.9013 126.7803 116.3172 123.6478 119.67 116.6822 120.7176 118.4605 120.8218 112.6099 112.7736 107.7277 109.1089 107.4091 106.9039 110.2562 109.1421 112.4418 108.0175 109.2598 107.5918 113.3353 110.5011 108.9703 109.2596 106.6623 107.9055 122.1588 120.7415 117.0995 123.7968 117.9043 118.2984 121.4058 118.9454 119.6441 121.2166 120.5886 118.1943 122.9039 119.2344 117.8616 110.0299 111.8549 110.9346 107.7641 108.2859 107.8396 111.8623 109.9912 110.895 107.8288 107.8366 108.2989 109.5682 111.7073 111.7188 107.5954 107.5917 108.4889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 8 2 2 3 3 4 4 12 12 13 13 14 14 6 6 6 13 13 13 14 14 14 6 6 6 12 12 12 14 14 14 6 6 6 12 12 12 13 13 13 5 5 16 16 5 5 8 8 20 20 21 21 22 22 10 10 10 21 21 21 22 22 22 10 10 10 20 20 20 22 22 22 10 10 10 20 20 20 21 21 21 1 1 6 6 8 8 18 18 8 8 11 11 7 7 19 19 7 7 15 15 9 9 17 17 9 9 15 15 6 6 33 33 9 9 36 1 1 1 1 1 1 1 1 1 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 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 18 18 18 2 2 2 8 8 8 8 8 8 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 16 16 16 16 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 9 9 9 9 11 11 11 11 18 18 18 18 15 15 15 15 19 19 19 19 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 46 46 46 6 9 6 9 6 9 8 16 8 16 8 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 9 1 9 17 33 17 33 15 19 15 19 15 19 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 11 18 11 18 15 17 15 17 19 36 19 36 11 32 11 32 18 35 18 35 10 32 10 32 16 34 16 34 11 34 11 34 10 35 10 35.1591 -88.8102 157.8845 -122.6883 58.0566 -14.2075 166.5374 124.3717 -54.8833 -172.109 6.846 70.2471 -110.7979 -54.6667 124.2883 59.1325 -64.8847 177.3872 179.2217 55.2044 -62.5237 -61.4355 174.5472 56.8191 58.767 177.2625 -63.4299 -62.4143 56.0812 175.3888 -177.1926 -58.6971 60.6105 68.2365 -54.7763 -173.176 -170.5225 66.4647 -51.9349 -55.4402 -178.4529 63.1474 -2.9338 176.2115 178.0826 -2.7722 -178.2551 1.4663 0.8626 -179.416 -120.3717 59.5758 120.1663 -59.8862 -0.0455 179.902 -178.992 -59.2492 61.2045 -59.6425 60.1003 -179.446 58.3158 178.0586 -61.4877 58.8652 178.6683 -61.5623 -60.5293 59.2738 179.0431 -178.52 -58.7169 61.0525 179.882 -60.9864 60.7478 -59.3358 59.7958 -178.4699 59.226 178.3575 -59.9082 -178.1501 2.2585 2.62 -176.9714 179.646 -0.4375 -0.7191 179.1974 -179.8878 0.364 0.5188 -179.2295 180.0069 0.1891 0.0579 -179.7598 179.7789 -0.3396 -0.27 179.6115 0.4476 -179.7283 -179.4669 0.3572 -1.2835 179.5103 178.6329 -0.5733 1.0946 -179.7047 -178.6258 0.5749 -0.0314 -179.9145 179.7227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2557999999998 AuxInfo=1/0/N:20,21,22,12,13,14,17,19,18,16,15,11,10,9,6,8,7,5,2,3,4,1/E:(1,2,3)(4,5,6)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46SOO1O1CC3CC3C3C3C3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s8;s7;s9;s5;s5;s5;s10s11;s6;s11s16;s9;s10s18;s7;s7;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s19;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630528 0.000000 1.450460 2.485890 0.000000 1.449708 2.503075 2.528645 0.000000 3.018609 4.046126 2.378748 4.146273 0.000000 2.710016 3.684332 2.848680 3.697962 1.494915 0.000000 6.807953 6.838997 8.122642 6.594755 7.997715 6.517618 0.000000 1.763240 2.687201 2.595788 2.577945 2.526508 1.395167 5.704341 0.000000 2.770660 3.295860 3.905676 3.101186 3.814829 2.432725 4.300022 1.404399 0.000000 5.361512 5.488962 6.647909 5.249017 6.529600 5.060487 1.491514 4.212837 2.808509 0.000000 4.075567 4.586545 5.025159 4.450485 4.302888 2.808504 3.796170 2.432948 1.415265 2.432681 0.000000 4.573350 5.526288 3.862629 5.658899 1.558961 2.519075 8.846531 3.842942 4.942859 7.443145 5.050929 0.000000 3.021254 3.486348 2.135212 4.395689 1.559006 2.519297 8.593722 3.099501 4.404439 7.125740 5.091229 2.517235 0.000000 3.084316 4.449235 2.153434 3.828783 1.563336 2.583800 8.692926 3.182796 4.496222 7.223436 5.180319 2.486338 2.486204 0.000000 5.202535 5.528735 6.297380 5.354133 5.707286 4.212831 2.500038 3.712165 2.432947 1.395085 1.404399 6.408130 6.449933 6.542925 0.000000 4.015990 4.855691 4.236184 4.867605 2.475904 1.391555 6.202316 2.413966 2.808491 4.865385 2.432761 2.721648 3.571982 3.631038 3.723885 0.000000 4.551052 5.221847 5.141788 5.169459 3.766879 2.413902 4.949934 2.788703 2.432891 3.723818 1.404404 4.110422 4.738852 4.813853 2.450112 1.395134 0.000000 3.076108 3.243417 4.467211 2.930577 4.976528 3.723799 3.779988 2.450023 1.404351 2.414041 2.432889 6.239832 5.361979 5.455764 2.788750 4.212771 3.712073 0.000000 4.467727 4.486020 5.861996 4.187083 6.224139 4.865386 2.497214 3.723816 2.432718 1.391783 2.808526 7.371486 6.660602 6.757830 2.414067 5.060525 4.212858 1.395127 0.000000 7.252028 7.280623 8.645783 6.743976 8.862384 7.432605 1.560278 6.439806 5.078327 2.519171 4.898738 9.855331 9.441873 9.349932 3.768871 7.313150 6.159620 4.211294 2.847429 0.000000 7.502909 7.222093 8.803920 7.472869 8.679544 7.222138 1.560162 6.436255 5.078172 2.519249 4.573251 9.498488 9.067378 9.553742 3.341553 6.882459 5.641235 4.557266 3.337542 2.517304 0.000000 7.831409 8.065367 9.051267 7.634813 8.596071 7.107951 1.564779 6.527409 5.168555 2.583738 4.322313 9.234443 9.384872 9.293863 2.945801 6.528873 5.175091 4.950120 3.817550 2.486286 2.486205 0.000000 5.072707 6.206477 4.490156 5.962184 2.225931 2.833947 8.801808 4.168136 5.120126 7.450032 5.051395 1.096995 3.501189 2.770965 6.344081 2.709881 3.999370 6.451695 7.496048 9.802331 9.576555 9.025557 0.000000 5.071873 5.774879 4.493067 6.267178 2.225733 2.826340 8.789963 4.162085 5.111428 7.438895 5.039443 1.096979 2.787164 3.476117 6.331549 2.696204 3.985276 6.444224 7.487089 9.923538 9.288747 9.151390 1.790066 0.000000 5.107386 6.032749 4.123487 6.201856 2.190372 3.463607 9.899568 4.687886 5.892827 8.477265 6.110054 1.098582 2.720155 2.660316 7.481343 3.815740 5.207017 7.129675 8.324693 10.869960 10.543600 10.319008 1.754504 1.750322 0.000000 4.031352 4.292296 3.236170 5.435853 2.147565 3.042715 9.028586 3.841370 5.018780 7.601955 5.482353 2.437021 1.103901 3.307812 6.810082 3.747607 4.934349 6.065034 7.280348 10.006675 9.381480 9.751945 3.523667 2.305637 2.547056 0.000000 3.445384 3.906817 2.200338 4.709873 2.267081 3.462971 9.548274 3.944848 5.304675 8.069611 6.096543 3.055598 1.099388 2.570696 7.458847 4.568264 5.775024 6.151756 7.499397 10.309984 10.050210 10.375920 4.016945 3.479064 2.867237 1.697456 0.000000 2.639486 2.634546 2.174693 4.087263 2.292722 2.666125 8.034105 2.824307 3.982938 6.593392 4.786811 3.409685 1.094619 3.259828 6.057194 3.746990 4.676274 4.774729 6.044907 8.858296 8.387241 8.956613 4.350669 3.493435 3.762984 1.664085 1.831412 0.000000 2.683924 4.246337 2.136308 3.041956 2.283934 2.740885 8.173695 2.923415 4.104799 6.729784 4.914355 3.388398 3.223001 1.098229 6.192101 3.832916 4.788828 4.894291 6.173289 8.684412 9.146165 8.800354 3.488202 4.340129 3.712623 4.167881 3.367808 3.742947 0.000000 4.085481 5.506748 3.251035 4.679037 2.163452 3.112391 9.138013 3.922135 5.113724 7.708390 5.581594 2.417335 3.332341 1.102880 6.914436 3.821864 5.024179 6.160233 7.382292 9.826375 10.079696 9.573494 2.299878 3.508064 2.495740 3.944317 3.406309 4.209986 1.673780 0.000000 3.513440 4.703181 2.236539 4.276992 2.266287 3.506543 9.636711 4.013116 5.382161 8.155527 6.167520 3.017862 2.572855 1.098540 7.535864 4.605880 5.829022 6.238202 7.588983 10.249481 10.446724 10.311469 3.466562 3.970271 2.797090 3.368635 2.174670 3.412526 1.832723 1.708339 0.000000 6.167668 6.516771 7.169076 6.377466 6.296005 4.830544 2.724324 4.574813 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AuxInfo=1/0/N:20,21,22,12,13,14,17,19,18,16,15,11,10,9,6,8,7,5,2,3,4,1/E:(1,2,3)(4,5,6)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46SOO1O1CC3CC3C3C3C3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s8;s7;s9;s5;s5;s5;s10s11;s6;s11s16;s9;s10s18;s7;s7;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s19;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.873111 0.000000 1.622750 2.739019 0.000000 1.616699 2.851733 2.748233 0.000000 3.491735 4.700744 3.355687 4.658672 0.000000 2.967187 3.961249 3.556954 4.054060 1.563223 0.000000 6.944612 6.531477 8.525521 6.805787 8.330615 6.770920 0.000000 1.952565 2.834373 3.103355 2.926958 2.689790 1.411904 5.904933 0.000000 2.822082 3.117319 4.280261 3.307070 4.028310 2.544672 4.460273 1.447528 0.000000 5.474453 5.195844 7.040348 5.461692 6.809215 5.254062 1.543110 4.362037 2.918358 0.000000 4.196280 4.413469 5.538762 4.692688 4.488845 2.932733 3.914488 2.470248 1.451178 2.476468 0.000000 5.028274 6.177015 4.873279 6.112101 1.559520 2.586425 9.084243 3.956146 5.101937 7.628428 5.175723 0.000000 3.671780 4.442102 3.067393 5.126679 1.561227 2.561809 9.011539 3.351872 4.699184 7.494248 5.292904 2.492821 0.000000 3.452098 5.084150 3.113037 4.209318 1.560766 2.571587 8.925114 3.248654 4.594781 7.404986 5.278063 2.484235 2.593190 0.000000 5.320350 5.273031 6.775104 5.580534 5.920206 4.365876 2.591668 3.797617 2.507062 1.395897 1.433338 6.540709 6.694194 6.669220 0.000000 4.252248 4.988117 4.985364 5.194745 2.564338 1.443235 6.332899 2.389820 2.840443 4.927952 2.452252 2.808231 3.569100 3.685879 3.759891 0.000000 4.730189 5.174350 5.788327 5.458580 3.877644 2.497322 5.076156 2.785097 2.470619 3.771963 1.424163 4.178587 4.790391 4.874293 2.484855 1.387675 0.000000 3.092232 2.962070 4.694826 3.074613 5.267726 3.885042 3.878705 2.580062 1.438195 2.485554 2.454566 6.461291 5.804266 5.627112 2.821565 4.276093 3.757153 0.000000 4.477052 4.124618 6.077256 4.297931 6.483812 5.009276 2.577501 3.831515 2.466017 1.437468 2.805195 7.547989 7.061781 6.905244 2.411824 5.090677 4.229323 1.392008 0.000000 7.413684 7.199817 9.034997 6.931082 9.047534 7.527881 1.559072 6.578643 5.168555 2.528897 4.824539 9.849389 9.856770 9.404864 3.640673 7.205661 6.021990 4.387109 3.086330 0.000000 7.382575 6.577488 8.911547 7.332965 9.077257 7.538112 1.559335 6.570415 5.162256 2.527969 4.822200 9.937665 9.528819 9.754086 3.638336 7.216872 6.023879 4.385049 3.087761 2.543820 0.000000 7.991461 7.665142 9.524272 7.990846 8.826196 7.278419 1.549578 6.667705 5.286765 2.568888 4.349059 9.341849 9.574984 9.546359 2.917888 6.545131 5.177278 5.053928 3.908952 2.521689 2.521083 0.000000 5.431692 6.713842 5.485166 6.290283 2.231753 2.865800 8.912053 4.195208 5.177044 7.509118 5.089059 1.105750 3.491761 2.758150 6.376503 2.782634 4.023678 6.542852 7.536252 9.577145 9.910955 9.082301 0.000000 5.550232 6.418931 5.457984 6.768206 2.233484 2.913452 9.061039 4.301169 5.309221 7.655422 5.186590 1.105350 2.719195 3.483783 6.486162 2.767529 4.050617 6.711998 7.708912 9.971898 9.843601 9.199574 1.801311 0.000000 5.582435 6.797086 5.122098 6.658046 2.167997 3.521083 10.148953 4.810840 6.058657 8.676123 6.241319 1.104251 2.704772 2.643718 7.622187 3.905500 5.280508 7.367466 8.518010 10.882515 10.983155 10.438625 1.781207 1.775100 0.000000 4.267618 4.667832 3.880594 5.803069 2.203582 2.795494 8.856444 3.638768 4.798033 7.390642 5.180070 2.742639 1.105839 3.548105 6.514849 3.444728 4.571296 5.955164 7.102540 9.848520 9.297331 9.309256 3.767503 2.505153 3.100728 0.000000 4.502919 5.358076 3.586545 5.872919 2.189516 3.517682 10.098697 4.375006 5.759033 8.577194 6.342449 2.671118 1.106276 2.818402 7.755137 4.456541 5.752977 6.851499 8.132167 10.915900 10.633863 10.642721 3.712981 2.963043 2.411148 1.789836 0.000000 2.961130 3.595326 2.156808 4.476887 2.226212 2.863510 8.849742 3.176912 4.510596 7.333392 5.360903 3.482816 1.099237 2.881162 6.719159 4.085681 5.146052 5.401106 6.713074 9.649490 9.250583 9.572953 4.391929 3.772904 3.700219 1.798090 1.779673 0.000000 2.717520 4.438491 2.217233 3.381032 2.236592 2.927366 8.841219 3.131993 4.473619 7.320282 5.423011 3.477377 2.855523 1.098904 6.773841 4.249641 5.296690 5.277796 6.620140 9.250153 9.573416 9.626681 3.819830 4.388159 3.628303 3.887044 3.149479 2.708384 0.000000 3.879690 5.607268 3.893790 4.305347 2.206109 2.780013 8.649112 3.420264 4.563943 7.178341 5.107619 2.771826 3.550324 1.105566 6.422681 3.630961 4.691225 5.591588 6.770280 9.008235 9.623692 9.210379 2.587245 3.815972 3.068748 4.386946 3.835753 3.885074 1.797593 0.000000 4.367711 5.947391 3.689846 5.126826 2.186521 3.520189 10.016917 4.308249 5.679761 8.496563 6.320211 2.622763 2.851584 1.105796 7.722315 4.526874 5.800740 6.716418 8.005257 10.503641 10.840718 10.602819 2.972903 3.645345 2.301441 3.838239 2.628708 3.255329 1.768396 1.787957 0.000000 6.295056 6.271811 7.686718 6.609725 6.454978 4.952103 2.831433 4.633941 3.476235 2.170060 2.163889 6.846020 7.271956 7.294975 1.094714 4.057698 2.673300 3.915549 3.422987 3.940932 3.939966 2.535196 6.597470 6.678169 7.948062 6.993917 8.301678 7.426882 7.529943 6.994086 8.302712 0.000000 5.136069 5.926867 5.644082 6.125916 2.697700 2.177548 7.207343 3.382008 3.929710 5.872454 3.425208 2.303856 3.691485 3.888196 4.615898 1.089506 2.132163 5.364553 6.142894 8.102131 8.121089 7.251101 2.182761 2.039212 3.383552 3.470965 4.389841 4.448363 4.664170 3.823669 4.520629 4.718045 0.000000 5.825952 6.198480 6.862309 6.518299 4.714901 3.478355 5.166199 3.881067 3.463843 4.095946 2.177404 4.716797 5.624189 5.753544 2.702810 2.152238 1.096216 4.629528 4.856683 6.170766 6.171847 4.934611 4.443052 4.431095 5.811968 5.288289 6.527927 6.085496 6.277768 5.499912 6.609443 2.425019 2.446398 0.000000 5.009678 4.493255 6.589481 4.601516 7.396076 5.974938 2.763306 4.711624 3.442811 2.192013 3.900629 8.537464 7.905721 7.712633 3.407503 6.156992 5.324711 2.136224 1.095591 2.919578 2.928430 4.277330 8.544148 8.734581 9.474584 7.987659 8.961580 7.451398 7.314160 7.590968 8.805496 4.339090 7.218955 5.937985 0.000000 2.622992 2.426627 4.188761 2.347043 5.460076 4.274587 4.712271 2.867914 2.202349 3.452546 3.458340 6.808179 5.860301 5.621425 3.909948 4.957648 4.661437 1.089559 2.134941 5.039262 5.041089 6.006365 6.971704 7.156966 7.610756 6.141664 6.849709 5.280317 5.070793 5.678354 6.671648 5.004324 6.038317 5.606148 2.418811 0.000000 8.489379 8.189933 10.110138 7.989078 10.125896 8.596680 2.198952 7.664044 6.242711 3.494679 5.833234 10.894221 10.920829 10.505309 4.564841 8.214582 6.982512 5.445039 4.105750 1.106074 2.778667 2.744048 10.605676 10.979705 11.938867 10.874647 11.987025 10.714995 10.356175 10.097375 11.602934 4.702618 9.078652 7.032025 3.815710 6.063480 0.000000 6.982687 6.731120 8.598214 6.346500 9.002463 7.526399 2.221019 6.431336 5.070951 2.790611 5.042726 9.948405 9.752137 9.244391 4.063970 7.415680 6.354614 4.044324 2.792595 1.104574 2.809545 3.503786 9.735318 10.150960 10.938373 9.827879 10.800955 9.432968 8.964636 8.892116 10.345690 4.603584 8.385434 6.676871 2.290279 4.484526 1.785773 0.000000 7.412277 7.472539 9.020251 6.861978 8.788174 7.307645 2.209939 6.468212 5.128537 2.792913 4.694401 9.494593 9.747272 9.056595 3.598711 6.924390 5.767303 4.536810 3.423032 1.105301 3.517059 2.783866 9.110361 9.676459 10.517852 9.798037 10.770172 9.622330 8.973369 8.545472 10.136375 3.812801 7.764328 5.869932 3.470363 5.235737 1.792278 1.786007 0.000000 6.943334 6.032593 8.458722 6.792475 9.027416 7.531211 2.221270 6.417067 5.059024 2.786403 5.035352 10.032753 9.403466 9.605191 4.057664 7.421345 6.351261 4.037317 2.790409 2.813176 1.104474 3.503420 10.068763 10.014863 11.035785 9.250768 10.500302 9.004901 9.303016 9.529363 10.693010 4.599187 8.398758 6.673090 2.299769 4.482314 3.150230 2.627466 3.835082 0.000000 8.460706 7.645206 9.998331 8.338975 10.152968 8.606107 2.198657 7.656645 6.237076 3.493632 5.832057 10.975431 10.625194 10.819866 4.564042 8.225722 6.985699 5.441752 4.104833 2.775076 1.106034 2.745969 10.910174 10.864493 12.031938 10.377321 11.730340 10.355915 10.646089 10.651622 11.909805 4.703997 9.097332 7.035272 3.819051 6.062648 2.550368 3.139771 3.792673 1.786396 0.000000 7.364696 6.415199 8.812365 7.553343 8.845215 7.330017 2.209680 6.458768 5.122347 2.794097 4.693336 9.655298 9.173182 9.676717 3.596375 6.947485 5.772961 4.538962 3.430267 3.516674 1.105317 2.778862 9.708992 9.450616 10.700304 8.826230 10.277500 8.927455 9.544847 9.636450 10.735036 3.810811 7.800862 5.872845 3.488467 5.244969 3.793570 3.833749 4.381858 1.785904 1.792405 0.000000 8.988722 8.589028 10.540430 8.912421 9.928999 8.379277 2.183973 7.736491 6.336052 3.517748 5.447967 10.442217 10.665424 10.630946 4.015054 7.646824 6.275266 5.984609 4.742713 2.742461 2.740674 1.105165 10.167663 10.289435 11.539802 10.388283 11.737463 10.641302 10.689556 10.278410 11.692139 3.618586 8.335918 5.988627 4.915280 6.874579 2.499619 3.757910 3.117700 3.758473 2.500332 3.109461 0.000000 8.034119 7.961965 9.553221 7.982590 8.586844 7.076398 2.211701 6.592837 5.281521 2.854218 4.223533 8.985142 9.488218 9.238235 2.875964 6.248091 4.886484 5.226523 4.219784 2.779086 3.505410 1.105826 8.605507 8.889438 10.077816 9.275178 10.519385 9.576632 9.401369 8.793234 10.272872 2.312705 6.879006 4.545042 4.713813 6.219258 3.096617 3.812550 2.583548 4.386834 3.766303 3.809588 1.784129 0.000000 8.012179 7.570984 9.469270 8.230531 8.606941 7.082099 2.211855 6.585187 5.275425 2.852529 4.219775 9.051437 9.246814 9.488356 2.872163 6.255210 4.886151 5.223892 4.219460 3.505911 2.779330 1.105840 8.866204 8.785936 10.152523 8.862707 10.311522 9.292806 9.625116 9.239962 10.515076 2.309783 6.892763 4.544169 4.717010 6.218983 3.765699 4.386939 3.813284 3.810832 3.101885 2.578812 1.784098 1.794805 0.000000 2.333549 1.002540 2.666117 3.205419 5.198294 4.701865 7.422606 3.682675 4.101611 6.136930 5.410724 6.705476 4.723777 5.458756 6.269015 5.830064 6.122529 3.881281 5.001616 8.042167 7.366943 8.601396 7.324702 6.978042 7.200810 5.015044 5.506638 3.736025 4.694954 6.089794 6.204787 7.268796 6.712257 7.152441 5.240225 3.193096 9.008349 7.497969 8.348947 6.738658 8.407201 7.202842 9.496675 8.930754 8.508320 0.000000 0.4824182 0.1488021 0.1240910 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= 266 266 267 267 267 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 14633 LenP2D= 45113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.56D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 266 266 266 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1321.60032152449 -1321.52972931480 0.070592209688 -1322.08724095329 -0.557511638495 -1319.46906032537 2.618180627920 -1322.20516387909 -2.736103553720 -1322.39088714774 -0.185723268642 -1322.41934528322 -0.028458135485 -1322.42473186385 -0.005386580628 -1322.42547722243 -0.000745358577 -1322.42553113805 -0.000053915628 -1322.42553682444 -0.000005686383 -1322.42590075410 -0.000363929660 -1322.42590980721 -0.000009053115 -1322.42590747416 0.000002333048 -1322.42591019546 -0.000002721296 -1322.42591027025 -0.000000074787 -1322.42591027467 -0.000000004421 -1322.42591027526 -0.000000000588 -1322.42591027527 -0.000000000012 -1322.42591027527 -0.000000000005 -1322.42591028 20 1.319530617357e+03 -7.314790436093e+03 2.564644761652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 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. -1.16423391e+00 -1.75677981e+00 1.03224727e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.052067458 -0.066678504 0.029698016 -0.031322979 0.050174286 0.074822111 0.136996562 0.039404519 -0.005430568 -0.068064660 0.106211146 -0.119602198 0.044877644 -0.002115244 0.000613370 0.020659069 0.014035167 -0.004970348 -0.048795497 -0.000472227 -0.002748352 -0.002104561 -0.045976998 0.010273527 0.003898737 0.021089771 -0.002194598 -0.013125875 -0.028828478 -0.003522271 -0.006878897 -0.008868914 -0.000611224 0.005765920 0.003795085 0.003370349 0.019241859 -0.047196949 0.047392544 0.004512564 -0.039540348 -0.044878460 -0.008614556 0.004166158 0.001908589 -0.038008719 -0.022945070 0.000004173 0.014613440 -0.009621917 0.000657243 -0.025867854 0.016879932 0.005232323 0.027352208 0.017192175 0.003612513 -0.000340162 -0.000830015 0.001609090 0.007501050 0.003427441 0.000881172 0.011439543 0.001752353 -0.000424257 -0.002851959 -0.001933039 -0.004016041 -0.003090801 -0.002955891 0.004361244 0.004374384 0.003831461 -0.000397321 0.002461056 -0.013650652 0.006100849 -0.006804345 0.007084560 -0.005239634 -0.001690257 0.007771471 -0.001478120 0.002045055 0.006415543 0.002660328 0.003081990 -0.013603337 -0.003772473 -0.005934185 0.006933004 0.005253505 -0.003244589 -0.003971076 -0.001020774 0.009919876 0.001197687 -0.000281686 -0.004542463 -0.003639757 0.000072541 -0.006129366 0.002429011 -0.001375065 0.008797942 0.002453410 -0.002460119 -0.004998132 -0.003318322 0.000587227 0.002785408 0.005491120 0.002571391 0.003211238 0.001015962 -0.004969211 0.001913363 0.005506579 0.003487288 -0.005867218 -0.000261307 -0.002139906 0.002443020 -0.005272110 0.002814111 -0.004630934 0.003464781 0.001432773 0.002244770 -0.001265838 -0.006197759 0.002572092 -0.005885734 0.003281756 0.002266679 -0.002890894 0.005032356 0.136996562 0.025723040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1322.58617674812 -1322.58619012954 -0.000013381423 -1322.58618962360 0.000000505947 -1322.58619016998 -0.000000546382 -1322.58619023075 -0.000000060775 -1322.58619024078 -0.000000010030 -1322.58619024400 -0.000000003213 -1322.58619024415 -0.000000000150 -1322.58619024422 -0.000000000076 -1322.58619024424 -0.000000000012 -1322.58619024 10 1.316788102863e+03 -7.130486904990e+03 2.474641853508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.315696 -18.797258 -18.781784 -18.779714 -9.976431 -9.952289 -9.946090 -9.936106 -9.934724 -9.928466 -9.925795 -9.923081 -9.922808 -9.912966 -9.912697 -9.912289 -9.892242 -9.890153 -9.888789 -9.888726 -9.879991 -9.877703 -7.905813 -5.925465 -5.924633 -5.922785 -1.000199 -0.913435 -0.895261 -0.819938 -0.782078 -0.753073 -0.731724 -0.725274 -0.682055 -0.671571 -0.640376 -0.624843 -0.620763 -0.619250 -0.616149 -0.583220 -0.571168 -0.543761 -0.520031 -0.497109 -0.483237 -0.473969 -0.463154 -0.438846 -0.435865 -0.424818 -0.415351 -0.410531 -0.398314 -0.396521 -0.393095 -0.390573 -0.378737 -0.373695 -0.371119 -0.367878 -0.360534 -0.351674 -0.350023 -0.340685 -0.337407 -0.332768 -0.324574 -0.321820 -0.321680 -0.306944 -0.304398 -0.297480 -0.293198 -0.287315 -0.284994 -0.284660 -0.277442 -0.275755 -0.267213 -0.253910 -0.248801 -0.241674 -0.230651 -0.210273 -0.118332 -0.095087 -0.074960 -0.057837 -0.028788 0.000858 0.011777 0.033403 0.054214 0.067465 0.082436 0.089090 0.096767 0.106565 0.108292 0.109576 0.115078 0.117697 0.118888 0.127629 0.132743 0.134334 0.143157 0.152053 0.154207 0.157104 0.158783 0.160890 0.165438 0.170679 0.172096 0.174945 0.176618 0.183183 0.201712 0.204012 0.206243 0.212954 0.216366 0.226438 0.227486 0.228833 0.231077 0.234429 0.242990 0.250257 0.263047 0.265950 0.271429 0.277447 0.281231 0.284079 0.293231 0.294717 0.302660 0.303658 0.310133 0.319424 0.328558 0.333402 0.336463 0.342567 0.349575 0.352437 0.359794 0.368419 0.372855 0.381559 0.385234 0.387015 0.390592 0.394120 0.401274 0.402432 0.405058 0.408873 0.423880 0.427820 0.431203 0.440179 0.443172 0.452785 0.457079 0.474789 0.484340 0.494212 0.506105 0.507969 0.510765 0.530099 0.540368 0.551394 0.559741 0.565893 0.575616 0.577319 0.588669 0.602268 0.607786 0.620153 0.632508 0.638426 0.652675 0.664294 0.667196 0.686902 0.715525 0.740821 0.750861 0.776713 0.785384 0.798392 0.802297 0.808201 0.830370 0.842797 0.865475 0.878122 0.880083 0.905109 0.914858 0.931408 0.947653 0.948974 0.965302 0.967215 0.972707 0.982004 1.008066 1.029972 1.044739 1.053378 1.059220 1.073241 1.083973 1.089050 1.090153 1.120891 1.137037 1.139489 1.148786 1.152526 1.159927 1.167457 1.174667 1.183501 1.201703 1.213795 1.226024 1.230722 1.241982 1.255685 1.258678 1.270258 1.289816 1.311598 1.334842 1.349784 1.395401 1.467052 1.483534 1.498970 1.522482 1.643858 5.061740 5.082028 5.159787 7.401213 22.297966 22.479047 22.557783 22.560252 22.584056 22.603199 22.622480 22.625930 22.643165 22.644013 22.648118 22.690903 22.700481 22.702039 22.756186 22.762917 22.789739 22.806626 41.359273 41.415098 41.473145 191.642490 121.098251 29.119222 29.117863 29.118221 15.953406 15.955607 15.953465 15.960983 15.952501 15.960256 15.952765 15.954469 15.953099 15.952166 15.953309 15.953099 15.955824 15.956145 15.956497 15.956631 15.955967 15.955967 18.408636 17.471029 17.476393 17.478268 2.578075 2.773714 2.870881 1.493359 1.450098 1.387121 1.582947 1.573175 1.660512 1.764611 2.335542 1.332048 1.336662 1.366105 1.332748 1.572263 1.539454 1.690522 1.417380 1.447471 1.644325 1.464494 1.898494 1.450940 1.523169 1.503899 1.230393 2.122396 0.980234 0.969138 1.141048 1.325548 1.083297 2.043019 1.212111 0.985659 1.405416 1.059502 1.268767 1.045734 1.112893 1.139727 1.053860 1.255028 1.286086 1.118049 1.342243 1.206618 1.461453 1.352403 1.366489 1.346659 1.740798 1.739705 2.169976 2.138580 2.297842 2.375079 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 44 H 1S 2S 45 H 1S 2S 46 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74110 1.22727 0.97918 1.00386 1.14628 0.64124 1.79578 1.79809 1.79503 0.20883 0.20929 0.20982 0.68586 0.70885 0.66510 0.35876 0.50938 0.42071 1.13265 0.85920 0.96434 0.96271 1.16443 1.17270 1.00001 0.48410 0.44028 0.37800 1.13286 0.85887 0.98040 1.01737 0.84927 1.22194 1.19297 0.28749 0.49817 0.48878 1.13288 0.85887 0.98235 1.01877 1.17161 1.10798 0.97778 0.45024 0.42677 0.36056 1.17441 0.81394 0.72336 0.53213 0.81202 0.86730 0.87000 0.06520 0.02214 0.01320 1.17447 0.81377 0.75694 0.46552 0.92200 0.88686 0.74300 -0.15167 -0.30887 0.19302 1.17438 0.81395 0.72472 0.52068 0.84472 0.86458 0.85541 0.06620 0.00959 0.00959 1.17450 0.81352 0.73503 0.79443 0.89581 0.74924 0.88014 0.06422 0.03893 0.26257 1.17433 0.81375 0.75079 0.47446 0.88938 0.92841 0.79081 -0.26436 -0.15972 0.20325 1.17444 0.81383 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0.91826 0.24363 0.14594 0.22484 0.51141 0.26516 0.51298 0.27345 0.51158 0.25754 0.51089 0.28061 0.51045 0.27904 0.50759 0.22188 0.51032 0.23083 0.51016 0.27361 0.51059 0.27741 0.51757 0.21733 0.51784 0.21751 0.51558 0.24014 0.51691 0.24873 0.51147 0.22177 0.51069 0.27791 0.51297 0.26728 0.51040 0.26532 0.51305 0.26667 0.51073 0.27788 0.51042 0.26540 0.51113 0.26609 0.51148 0.27164 0.51149 0.27156 0.47438 0.14908 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 S O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.895573 -0.558429 -0.528123 -0.487798 0.106300 0.504947 0.116179 -0.408387 0.398896 0.558722 0.407352 -0.745964 -0.704450 -0.709936 -0.670328 -0.384396 -0.541977 -0.302519 -0.465627 -0.697825 -0.698143 -0.748154 0.223434 0.213566 0.230887 0.208504 0.210508 0.270526 0.258853 0.216233 0.211999 0.265097 0.264653 0.244283 0.234356 0.266760 0.211398 0.219752 0.224279 0.220278 0.211392 0.224178 0.222783 0.216874 0.216953 0.376542 0.00000 -1.01671377e+00 -1.63883369e+00 2.80159155e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5842 -4.1655 0.7121 4.9535 -129.3871 -138.5903 -144.7833 -10.0049 1.1249 7.5868 8.1998 -1.0034 -7.1964 -10.0049 1.1249 7.5868 -92.7243 -69.1257 -29.5850 -28.5587 -53.6437 -17.8275 -2.1854 -7.6275 18.5627 11.4014 -8675.4711 -2290.9687 -691.7931 -214.6693 -96.1288 -81.5622 0.4370 -30.6514 -86.3621 -1942.7924 -1645.0155 -481.3942 -31.2666 33.7750 20.3868 0 -1322.5861902 4.341E-9 1.751E-5 6.0963183,-0.746,-5.3503184,-7.4383929,0.8363587,5.6405952 C01 [X(C18H24O3S1)] -1.0167138 -1.6388337 0.2801592 @ -0.000044826 -0.000068102 -0.000080521 -0.000019670 0.000003418 0.000067908 0.000062013 0.000047804 0.000017752 0.000003400 -0.000012795 -0.000022004 -0.000026050 0.000040802 0.000005345 -0.000008525 -0.000043758 0.000021649 0.000015125 -0.000012156 0.000024852 -0.000002963 0.000059710 -0.000007124 -0.000017017 0.000008028 0.000005596 -0.000001355 0.000009801 -0.000002368 0.000005013 -0.000011276 -0.000007910 0.000016909 -0.000013746 -0.000004032 -0.000001809 -0.000016552 -0.000044205 0.000007102 0.000005649 -0.000009074 0.000015683 -0.000005379 0.000001265 0.000006173 0.000014839 0.000001075 -0.000000340 -0.000004454 0.000001514 0.000005890 -0.000010417 0.000002144 -0.000003557 -0.000004767 -0.000004307 -0.000008118 0.000002327 -0.000018083 -0.000012759 0.000004783 -0.000017254 -0.000005821 0.000002652 -0.000006251 0.000001745 -0.000000864 0.000000847 0.000004889 -0.000005316 -0.000003266 -0.000001368 0.000003964 0.000004897 0.000000266 0.000001319 0.000001238 0.000002860 0.000009645 0.000017373 0.000002716 0.000001245 0.000017647 -0.000005078 0.000014019 0.000018303 0.000009201 0.000002452 0.000008311 -0.000006495 0.000004164 0.000001334 -0.000000519 0.000002459 -0.000001822 -0.000006451 0.000007285 -0.000005480 -0.000001038 0.000003070 -0.000001307 -0.000001554 -0.000002242 0.000003964 -0.000004606 0.000000115 -0.000001090 0.000002534 -0.000004029 0.000000929 0.000001029 -0.000004140 0.000004922 0.000001229 -0.000001803 0.000001353 -0.000000295 -0.000007197 0.000002953 0.000002240 -0.000005866 0.000000252 0.000001830 -0.000005337 0.000000174 0.000000515 -0.000007499 -0.000000745 -0.000001497 -0.000001234 -0.000001780 0.000001392 0.000000497 -0.000002702 0.000011956 -0.000001119 0.000007727 296.2557999999998 AuxInfo=1/0/N:20,21,22,12,13,14,17,19,18,16,15,11,10,9,6,8,7,5,2,3,4,1/E:(1,2,3)(4,5,6)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46SOO1O1CC3CC3C3C3C3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s8;s7;s9;s5;s5;s5;s10s11;s6;s11s16;s9;s10s18;s7;s7;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s19;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000084746 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H24O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2557999999998 0 1 AuxInfo=1/0/N:20,21,22,12,13,14,17,19,18,16,15,11,10,9,6,8,7,5,2,3,4,1/E:(1,2,3)(4,5,6)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46SOO1O1CC3CC3C3C3C3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s8;s7;s9;s5;s5;s5;s10s11;s6;s11s16;s9;s10s18;s7;s7;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s19;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29397.inp" -scrdir="/scratch/" chk=000084746-Freq.chk nprocshared=4 mem=7GB #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 000084746 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000244 0.000063 0.085556 0.025370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.952182e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2016.4707587545 276 636 276 86 86 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 46 46 46 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 0 296.2557999999998 AuxInfo=1/0/N:20,21,22,12,13,14,17,19,18,16,15,11,10,9,6,8,7,5,2,3,4,1/E:(1,2,3)(4,5,6)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46SOO1O1CC3CC3C3C3C3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s8;s7;s9;s5;s5;s5;s10s11;s6;s11s16;s9;s10s18;s7;s7;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s19;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.873112 0.000000 1.622749 2.739019 0.000000 1.616699 2.851733 2.748232 0.000000 3.491735 4.700744 3.355687 4.658672 0.000000 2.967187 3.961249 3.556954 4.054061 1.563223 0.000000 6.944613 6.531478 8.525521 6.805788 8.330615 6.770921 0.000000 1.952566 2.834374 3.103355 2.926958 2.689790 1.411904 5.904933 0.000000 2.822082 3.117320 4.280261 3.307071 4.028310 2.544673 4.460273 1.447528 0.000000 5.474454 5.195844 7.040348 5.461692 6.809216 5.254063 1.543110 4.362037 2.918358 0.000000 4.196280 4.413469 5.538762 4.692688 4.488845 2.932734 3.914488 2.470248 1.451177 2.476468 0.000000 5.028275 6.177015 4.873280 6.112102 1.559521 2.586425 9.084243 3.956145 5.101938 7.628429 5.175723 0.000000 3.671780 4.442102 3.067393 5.126679 1.561225 2.561809 9.011539 3.351871 4.699184 7.494248 5.292904 2.492820 0.000000 3.452098 5.084150 3.113037 4.209318 1.560766 2.571588 8.925115 3.248654 4.594781 7.404986 5.278063 2.484236 2.593190 0.000000 5.320350 5.273031 6.775104 5.580534 5.920206 4.365876 2.591669 3.797617 2.507061 1.395897 1.433337 6.540710 6.694193 6.669220 0.000000 4.252249 4.988117 4.985365 5.194746 2.564338 1.443235 6.332900 2.389820 2.840444 4.927953 2.452253 2.808231 3.569099 3.685879 3.759892 0.000000 4.730189 5.174350 5.788327 5.458580 3.877644 2.497322 5.076156 2.785096 2.470618 3.771963 1.424163 4.178587 4.790391 4.874293 2.484855 1.387676 0.000000 3.092233 2.962071 4.694826 3.074614 5.267727 3.885042 3.878705 2.580063 1.438195 2.485554 2.454565 6.461292 5.804265 5.627112 2.821564 4.276093 3.757153 0.000000 4.477052 4.124618 6.077256 4.297931 6.483812 5.009276 2.577501 3.831515 2.466016 1.437468 2.805195 7.547989 7.061781 6.905244 2.411823 5.090678 4.229322 1.392007 0.000000 7.413685 7.199817 9.034997 6.931082 9.047535 7.527881 1.559071 6.578643 5.168555 2.528897 4.824539 9.849390 9.856769 9.404864 3.640672 7.205662 6.021990 4.387108 3.086330 0.000000 7.382575 6.577488 8.911547 7.332965 9.077257 7.538111 1.559334 6.570415 5.162255 2.527968 4.822199 9.937665 9.528819 9.754086 3.638336 7.216872 6.023878 4.385049 3.087761 2.543819 0.000000 7.991461 7.665142 9.524272 7.990846 8.826196 7.278419 1.549578 6.667705 5.286765 2.568888 4.349058 9.341849 9.574983 9.546359 2.917888 6.545131 5.177278 5.053928 3.908953 2.521689 2.521082 0.000000 5.431692 6.713842 5.485166 6.290284 2.231754 2.865800 8.912053 4.195208 5.177045 7.509119 5.089059 1.105750 3.491761 2.758150 6.376503 2.782634 4.023678 6.542852 7.536252 9.577145 9.910955 9.082301 0.000000 5.550233 6.418931 5.457984 6.768206 2.233484 2.913452 9.061040 4.301168 5.309222 7.655422 5.186590 1.105350 2.719195 3.483784 6.486162 2.767529 4.050617 6.711999 7.708912 9.971898 9.843601 9.199574 1.801311 0.000000 5.582436 6.797086 5.122099 6.658046 2.167997 3.521083 10.148953 4.810840 6.058657 8.676124 6.241320 1.104252 2.704772 2.643718 7.622188 3.905500 5.280509 7.367466 8.518011 10.882516 10.983155 10.438626 1.781207 1.775101 0.000000 4.267619 4.667832 3.880595 5.803069 2.203582 2.795494 8.856445 3.638768 4.798033 7.390642 5.180070 2.742638 1.105839 3.548105 6.514849 3.444728 4.571296 5.955164 7.102540 9.848520 9.297331 9.309256 3.767503 2.505152 3.100728 0.000000 4.502918 5.358075 3.586545 5.872918 2.189515 3.517682 10.098696 4.375005 5.759033 8.577193 6.342449 2.671118 1.106276 2.818402 7.755137 4.456540 5.752977 6.851498 8.132166 10.915899 10.633862 10.642721 3.712981 2.963043 2.411148 1.789836 0.000000 2.961130 3.595325 2.156808 4.476887 2.226212 2.863510 8.849742 3.176912 4.510596 7.333393 5.360903 3.482816 1.099237 2.881162 6.719159 4.085681 5.146052 5.401106 6.713074 9.649490 9.250582 9.572953 4.391929 3.772904 3.700219 1.798090 1.779672 0.000000 2.717520 4.438491 2.217233 3.381032 2.236592 2.927366 8.841219 3.131992 4.473619 7.320282 5.423011 3.477377 2.855522 1.098903 6.773841 4.249641 5.296690 5.277796 6.620140 9.250154 9.573415 9.626681 3.819830 4.388159 3.628303 3.887044 3.149478 2.708384 0.000000 3.879690 5.607268 3.893790 4.305347 2.206110 2.780013 8.649113 3.420264 4.563943 7.178341 5.107619 2.771827 3.550324 1.105566 6.422681 3.630961 4.691225 5.591588 6.770280 9.008236 9.623691 9.210379 2.587246 3.815973 3.068749 4.386946 3.835752 3.885074 1.797593 0.000000 4.367710 5.947391 3.689846 5.126826 2.186521 3.520188 10.016917 4.308248 5.679761 8.496563 6.320211 2.622762 2.851583 1.105795 7.722315 4.526873 5.800739 6.716417 8.005256 10.503641 10.840717 10.602819 2.972903 3.645345 2.301441 3.838239 2.628708 3.255329 1.768395 1.787957 0.000000 6.295056 6.271811 7.686718 6.609725 6.454979 4.952104 2.831433 4.633941 3.476235 2.170060 2.163889 6.846020 7.271956 7.294975 1.094715 4.057698 2.673300 3.915549 3.422988 3.940932 3.939965 2.535196 6.597471 6.678169 7.948062 6.993917 8.301678 7.426882 7.529943 6.994086 8.302712 0.000000 5.136069 5.926867 5.644081 6.125916 2.697700 2.177547 7.207343 3.382007 3.929710 5.872454 3.425209 2.303856 3.691484 3.888196 4.615898 1.089505 2.132164 5.364553 6.142894 8.102131 8.121088 7.251101 2.182761 2.039212 3.383552 3.470965 4.389841 4.448362 4.664169 3.823668 4.520629 4.718045 0.000000 5.825953 6.198480 6.862309 6.518299 4.714902 3.478355 5.166200 3.881067 3.463843 4.095946 2.177405 4.716798 5.624188 5.753544 2.702810 2.152238 1.096216 4.629529 4.856684 6.170766 6.171846 4.934611 4.443053 4.431095 5.811968 5.288289 6.527927 6.085496 6.277768 5.499913 6.609443 2.425020 2.446398 0.000000 5.009678 4.493255 6.589480 4.601516 7.396076 5.974938 2.763307 4.711625 3.442811 2.192013 3.900628 8.537464 7.905720 7.712632 3.407503 6.156993 5.324711 2.136223 1.095591 2.919578 2.928430 4.277330 8.544148 8.734580 9.474584 7.987659 8.961579 7.451398 7.314160 7.590968 8.805495 4.339090 7.218954 5.937986 0.000000 2.622993 2.426628 4.188761 2.347043 5.460076 4.274587 4.712271 2.867914 2.202349 3.452546 3.458340 6.808180 5.860301 5.621425 3.909947 4.957649 4.661437 1.089559 2.134940 5.039262 5.041088 6.006365 6.971704 7.156966 7.610757 6.141664 6.849709 5.280317 5.070793 5.678354 6.671648 5.004324 6.038316 5.606148 2.418810 0.000000 8.489380 8.189934 10.110138 7.989079 10.125897 8.596681 2.198952 7.664045 6.242711 3.494679 5.833234 10.894222 10.920829 10.505310 4.564842 8.214583 6.982513 5.445039 4.105751 1.106075 2.778667 2.744048 10.605676 10.979706 11.938868 10.874648 11.987025 10.714995 10.356176 10.097375 11.602934 4.702618 9.078652 7.032026 3.815710 6.063480 0.000000 6.982687 6.731120 8.598214 6.346501 9.002463 7.526399 2.221018 6.431337 5.070951 2.790611 5.042725 9.948406 9.752137 9.244391 4.063970 7.415681 6.354613 4.044324 2.792596 1.104574 2.809545 3.503786 9.735319 10.150960 10.938374 9.827879 10.800954 9.432968 8.964636 8.892116 10.345690 4.603584 8.385434 6.676871 2.290280 4.484526 1.785773 0.000000 7.412277 7.472538 9.020250 6.861978 8.788174 7.307644 2.209938 6.468212 5.128536 2.792912 4.694400 9.494593 9.747271 9.056595 3.598710 6.924390 5.767302 4.536809 3.423032 1.105301 3.517059 2.783866 9.110361 9.676459 10.517851 9.798037 10.770171 9.622329 8.973368 8.545471 10.136374 3.812801 7.764327 5.869932 3.470363 5.235736 1.792279 1.786006 0.000000 6.943334 6.032593 8.458722 6.792476 9.027417 7.531211 2.221270 6.417067 5.059023 2.786403 5.035352 10.032754 9.403466 9.605191 4.057664 7.421345 6.351260 4.037317 2.790409 2.813176 1.104474 3.503420 10.068763 10.014863 11.035785 9.250768 10.500301 9.004901 9.303016 9.529363 10.693009 4.599187 8.398758 6.673090 2.299770 4.482314 3.150230 2.627466 3.835081 0.000000 8.460706 7.645206 9.998330 8.338975 10.152968 8.606107 2.198656 7.656645 6.237076 3.493631 5.832056 10.975431 10.625194 10.819866 4.564041 8.225722 6.985699 5.441751 4.104833 2.775076 1.106034 2.745969 10.910174 10.864493 12.031938 10.377321 11.730339 10.355915 10.646088 10.651622 11.909804 4.703997 9.097332 7.035272 3.819052 6.062648 2.550368 3.139771 3.792673 1.786396 0.000000 7.364697 6.415199 8.812365 7.553343 8.845215 7.330017 2.209681 6.458768 5.122347 2.794097 4.693336 9.655298 9.173182 9.676718 3.596375 6.947486 5.772961 4.538962 3.430267 3.516674 1.105317 2.778862 9.708992 9.450615 10.700304 8.826230 10.277499 8.927455 9.544847 9.636450 10.735035 3.810811 7.800862 5.872845 3.488468 5.244969 3.793571 3.833750 4.381858 1.785904 1.792405 0.000000 8.988722 8.589028 10.540430 8.912422 9.928999 8.379277 2.183972 7.736492 6.336052 3.517748 5.447966 10.442217 10.665423 10.630947 4.015054 7.646824 6.275266 5.984608 4.742713 2.742461 2.740673 1.105165 10.167663 10.289435 11.539802 10.388283 11.737462 10.641301 10.689556 10.278410 11.692139 3.618586 8.335918 5.988627 4.915280 6.874578 2.499620 3.757910 3.117700 3.758474 2.500332 3.109461 0.000000 8.034120 7.961965 9.553221 7.982590 8.586844 7.076398 2.211701 6.592838 5.281521 2.854218 4.223533 8.985143 9.488218 9.238235 2.875964 6.248091 4.886484 5.226523 4.219785 2.779086 3.505409 1.105826 8.605508 8.889438 10.077817 9.275178 10.519385 9.576632 9.401369 8.793234 10.272872 2.312705 6.879006 4.545043 4.713813 6.219258 3.096617 3.812550 2.583548 4.386834 3.766303 3.809588 1.784129 0.000000 8.012180 7.570984 9.469270 8.230532 8.606942 7.082100 2.211856 6.585187 5.275425 2.852529 4.219775 9.051437 9.246814 9.488357 2.872164 6.255210 4.886151 5.223892 4.219461 3.505911 2.779329 1.105841 8.866204 8.785936 10.152523 8.862708 10.311521 9.292806 9.625116 9.239962 10.515076 2.309783 6.892763 4.544170 4.717011 6.218983 3.765700 4.386939 3.813284 3.810832 3.101885 2.578812 1.784098 1.794805 0.000000 2.333550 1.002541 2.666117 3.205419 5.198294 4.701865 7.422607 3.682676 4.101611 6.136931 5.410724 6.705476 4.723777 5.458756 6.269015 5.830065 6.122529 3.881282 5.001616 8.042167 7.366943 8.601396 7.324703 6.978042 7.200811 5.015045 5.506638 3.736025 4.694954 6.089794 6.204787 7.268796 6.712257 7.152441 5.240225 3.193097 9.008350 7.497969 8.348946 6.738658 8.407201 7.202842 9.496675 8.930754 8.508320 0.000000 C18H24O3S 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 0 296.2557999999998 AuxInfo=1/0/N:20,21,22,12,13,14,17,19,18,16,15,11,10,9,6,8,7,5,2,3,4,1/E:(1,2,3)(4,5,6)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:46SOO1O1CC3CC3C3C3C3CCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s8;s7;s9;s5;s5;s5;s10s11;s6;s11s16;s9;s10s18;s7;s7;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s19;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4824182 0.1488021 0.1240910 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= 17020 NPrTT= 84788 LenC2= 14633 LenP2D= 45113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.56D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 266 266 266 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1321.73002523062 -1321.28108026038 0.448944970232 -1321.45166979481 -0.170589534427 -1320.98411653285 0.467553261964 -1322.38844364649 -1.404327113646 -1322.27808256740 0.110361079091 -1322.57200272968 -0.293920162273 -1322.58051537192 -0.008512642241 -1322.58501396514 -0.004498593223 -1322.58583240754 -0.000818442400 -1322.58594008874 -0.000107681195 -1322.58595724940 -0.000017160660 -1322.58596162942 -0.000004380021 -1322.58615101972 -0.000189390301 -1322.58615084960 0.000000170114 -1322.58615128927 -0.000000439667 -1322.58615146870 -0.000000179428 -1322.58615160795 -0.000000139246 -1322.58615161391 -0.000000005964 -1322.58615161449 -0.000000000580 -1322.58615161460 -0.000000000111 -1322.58615161468 -0.000000000081 -1322.58615161463 0.000000000057 -1322.58615161 23 1.316788212464e+03 -7.130487023158e+03 2.474641900325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 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= 38226 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272964. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 7.47D+02 1.38D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 3.89D+02 3.19D+00. 138 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.02D+00 1.32D-01. 138 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 4.24D-04 2.17D-03. 80 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 6.51D-08 2.09D-05. 10 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 8.60D-12 4.39D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 4.36D-15 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 645 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.542 11.491 235.874 -1.826 -2.421 155.153 633.220 34.651 499.339 -10.930 -25.417 312.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5098.800S 2017-06-14T17:09:01.000+02:00 -88.31569 -18.79726 -18.78178 -18.77971 -9.97644 -9.95229 -9.94610 -9.93610 -9.93473 -9.92847 -9.92580 -9.92308 -9.92282 -9.91297 -9.91270 -9.91229 -9.89223 -9.89015 -9.88879 -9.88873 -9.87999 -9.87769 -7.90581 -5.92546 -5.92463 -5.92278 -1.00020 -0.91344 -0.89526 -0.81994 -0.78208 -0.75307 -0.73173 -0.72527 -0.68206 -0.67157 -0.64038 -0.62484 -0.62076 -0.61925 -0.61614 -0.58322 -0.57117 -0.54376 -0.52003 -0.49711 -0.48324 -0.47397 -0.46315 -0.43884 -0.43587 -0.42482 -0.41535 -0.41053 -0.39831 -0.39652 -0.39310 -0.39057 -0.37873 -0.37369 -0.37112 -0.36788 -0.36054 -0.35167 -0.35002 -0.34068 -0.33741 -0.33277 -0.32457 -0.32182 -0.32168 -0.30694 -0.30440 -0.29748 -0.29320 -0.28732 -0.28499 -0.28466 -0.27744 -0.27575 -0.26721 -0.25391 -0.24880 -0.24167 -0.23065 -0.21027 -0.11833 -0.09509 -0.07495 -0.05784 -0.02879 0.00086 0.01178 0.03340 0.05421 0.06746 0.08243 0.08909 0.09676 0.10656 0.10829 0.10957 0.11508 0.11770 0.11889 0.12763 0.13275 0.13433 0.14316 0.15205 0.15421 0.15710 0.15878 0.16089 0.16545 0.17067 0.17209 0.17494 0.17662 0.18319 0.20172 0.20400 0.20624 0.21296 0.21637 0.22644 0.22749 0.22882 0.23108 0.23443 0.24299 0.25021 0.26304 0.26594 0.27142 0.27744 0.28121 0.28408 0.29324 0.29471 0.30265 0.30366 0.31013 0.31942 0.32855 0.33340 0.33645 0.34256 0.34958 0.35242 0.35979 0.36840 0.37286 0.38155 0.38523 0.38701 0.39060 0.39412 0.40127 0.40243 0.40506 0.40887 0.42386 0.42781 0.43121 0.44018 0.44314 0.45277 0.45708 0.47478 0.48434 0.49418 0.50610 0.50797 0.51076 0.53007 0.54033 0.55139 0.55971 0.56588 0.57554 0.57734 0.58868 0.60228 0.60778 0.62016 0.63251 0.63841 0.65267 0.66429 0.66720 0.68689 0.71553 0.74083 0.75086 0.77670 0.78536 0.79840 0.80229 0.80820 0.83038 0.84277 0.86548 0.87812 0.88005 0.90512 0.91486 0.93141 0.94765 0.94897 0.96530 0.96721 0.97271 0.98201 1.00807 1.02997 1.04474 1.05338 1.05922 1.07326 1.08398 1.08905 1.09016 1.12086 1.13703 1.13950 1.14879 1.15253 1.15994 1.16746 1.17467 1.18350 1.20168 1.21378 1.22598 1.23071 1.24195 1.25568 1.25868 1.27024 1.28981 1.31159 1.33483 1.34978 1.39539 1.46704 1.48352 1.49898 1.52249 1.64386 5.06177 5.08204 5.15979 7.40121 22.29796 22.47904 22.55778 22.56025 22.58406 22.60320 22.62248 22.62593 22.64316 22.64402 22.64812 22.69091 22.70048 22.70204 22.75618 22.76291 22.78974 22.80662 41.35928 41.41511 41.47315 191.64249 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 S O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.895958 -0.558458 -0.528165 -0.487840 0.106341 0.504956 0.116154 -0.408718 0.398933 0.558634 0.407362 -0.746093 -0.704298 -0.709868 -0.670270 -0.384439 -0.541988 -0.302464 -0.465639 -0.697878 -0.698109 -0.748137 0.223456 0.213559 0.230914 0.208489 0.210453 0.270488 0.258857 0.216211 0.211998 0.265082 0.264694 0.244287 0.234366 0.266738 0.211416 0.219748 0.224315 0.220288 0.211381 0.224151 0.222781 0.216877 0.216942 0.376533 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 S O O O C C C C C C C C C C C C C C C C C C 0.895958 -0.181924 -0.528165 -0.487840 0.106341 0.504956 0.116154 -0.408718 0.398933 0.558634 0.407362 -0.078165 -0.014869 -0.022802 -0.405188 -0.119745 -0.297701 -0.035726 -0.231273 -0.042398 -0.042289 -0.091537 0.00000 -1.04656802e+00 1.55665187e+00 -5.29111866e-01 3.46541976e+02 1.14913788e+01 2.35873909e+02 -1.82552200e+00 -2.42087489e+00 1.55152960e+02 -12.3028 -6.6536 -0.0021 -0.0010 0.0011 4.2076 14.2707 39.0749 41.6772 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3886 39.0522 41.6751 58.6998 104.6060 109.5458 135.1117 149.8550 160.4703 167.7671 175.8070 185.1544 191.7165 193.8421 199.8848 218.7260 227.1839 245.6057 255.2537 260.8144 294.1294 303.5346 307.4252 320.1891 326.4064 338.6663 361.6824 370.8298 380.5253 397.4648 403.2857 417.2649 422.6991 455.2810 458.0017 497.8738 506.9758 527.4793 534.1631 552.2736 554.3232 619.3565 661.6927 690.2113 694.7569 787.0834 789.8013 800.8599 825.4128 832.7972 836.5787 846.2227 900.1574 908.1084 920.7008 926.4907 929.4263 931.6757 940.2056 944.7566 946.5739 952.0641 967.9708 984.9105 1020.2526 1022.6949 1025.5156 1033.9783 1062.7347 1100.7790 1126.1845 1154.1005 1194.9692 1201.7000 1204.4782 1214.9724 1216.3539 1234.6623 1241.6215 1280.2822 1288.7870 1315.7928 1358.0050 1375.8111 1378.2556 1379.0232 1380.9527 1384.6374 1404.6439 1409.9314 1411.6916 1454.5829 1460.1416 1462.7759 1465.5911 1467.4864 1475.4371 1477.9808 1480.5468 1486.9642 1490.2734 1497.9164 1499.1424 1500.6809 1512.9287 1548.4136 1605.0732 1634.0688 2973.2292 2975.5122 2976.1205 2980.0087 2981.0584 2988.6238 3066.2622 3069.5235 3070.0866 3070.8593 3071.1116 3074.5455 3078.4559 3080.2552 3081.1851 3083.3600 3122.4211 3129.5967 3130.4698 3137.9528 3145.4375 3203.2329 3204.8357 3464.9639 4.3021 4.3280 3.8959 4.3464 3.4042 4.4575 3.0660 2.2870 1.8195 3.4885 3.8744 3.7104 1.3500 1.6984 1.8153 1.6125 2.3364 1.4425 1.7467 3.1319 4.3617 3.9075 1.0651 3.1516 3.2367 3.7137 1.7386 2.1659 1.8548 2.9866 2.6460 6.4590 2.8797 3.0116 3.2951 2.7761 5.3638 5.3722 5.5418 2.9747 5.0873 3.2508 6.8584 5.5247 3.3282 5.2377 2.3777 3.3276 4.2397 1.4557 2.4472 3.5314 3.7405 1.7325 1.6671 2.0090 1.7376 1.7359 3.3353 2.0244 1.9473 1.2128 1.4081 1.4255 1.4208 1.4086 1.3878 1.3698 1.2152 2.4458 2.3848 2.4339 1.7290 2.9308 2.9602 2.1144 2.2483 2.1341 1.9279 2.6847 2.0624 1.7581 2.3466 2.5125 1.2040 1.2155 1.6230 1.1713 1.4187 3.4794 1.1997 1.0499 1.0506 1.2556 1.0481 1.0821 1.3630 1.0513 1.2159 1.0620 1.2108 1.3957 1.2528 1.1311 1.0705 6.9985 6.6463 6.3747 1.0350 1.0348 1.0358 1.0358 1.0378 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