Gaussian 09 GINC-KIMIK2069 CBGUSER 000149339 EM64L-G09RevD.01 30-Jul-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 418.2066999999997 0 1 AuxInfo=1/0/N:30,31,29,18,22,23,24,15,27,28,26,17,20,21,14,16,19,25,12,11,13,9,10,8,5,6,7,1,3,4,2/E:(1,2)(5,6)(9,10)(13,14)(22,23)(26,27)(29,30)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1,24.1,25.1,26.1,27.1/rA:48OOOOO1O1O1O1O1O1NN2NC3CC3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s6s7;s11s12;s1s14;s11s13;;s11;s2;s3s19;s4s19;s17s20;s17s21;s12s16;s1s5s17;s2s8;s3s9;s4s10;s26;s27;s28;s15;s15;s18;s18;s18;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7222.inp" -scrdir="/scratch/" chk=000149339.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 000149339 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 16 16 16 16 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 7 8 9 10 11 11 11 12 12 13 14 15 15 16 17 17 17 18 18 18 19 19 20 21 22 23 24 26 27 28 29 29 29 30 30 30 31 31 31 15 25 19 26 20 27 21 28 25 13 13 26 27 28 14 16 18 14 24 16 15 32 33 24 22 23 25 34 35 36 20 21 22 23 37 38 39 29 30 31 40 41 42 43 44 45 46 47 48 1.4317 1.3681 1.3635 1.4036 1.3623 1.404 1.3624 1.4041 1.2381 1.2643 1.2645 1.2239 1.2238 1.2237 1.3671 1.3665 1.4459 1.3145 1.3725 1.399 1.497 1.0954 1.0954 1.3751 1.3947 1.395 1.4545 1.093 1.0916 1.0929 1.3949 1.3948 1.3949 1.3948 1.0876 1.0874 1.0808 1.4999 1.5001 1.5 1.0927 1.0937 1.0927 1.0929 1.0936 1.0927 1.0927 1.0936 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 19 20 21 14 14 16 14 6 6 7 11 11 12 1 1 1 14 14 32 11 11 13 22 22 23 11 11 11 34 34 35 2 2 20 3 3 19 4 4 19 17 17 20 17 17 21 12 12 16 1 1 5 2 2 8 3 3 9 4 4 10 26 26 26 40 40 41 27 27 27 43 43 44 28 28 28 46 46 47 1 2 3 4 11 11 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 25 26 27 28 16 18 18 24 7 16 16 12 15 15 14 32 33 32 33 33 13 24 24 23 25 25 34 35 36 35 36 36 20 21 21 19 22 22 19 23 23 20 37 37 21 38 38 16 39 39 5 17 17 8 29 29 9 30 30 10 31 31 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 116.8634 114.024 114.0714 114.0674 107.442 126.0618 126.496 104.7544 120.8664 119.5745 119.5591 111.8047 122.1911 126.0042 107.0282 109.1993 109.1875 110.3268 110.3267 110.6872 123.7482 104.835 131.4167 119.9944 119.9979 120.0076 108.9493 110.6266 108.9564 108.0652 112.1624 108.0839 119.9892 120.0145 119.9962 120.5846 119.4182 119.9972 120.5583 119.4369 120.0048 120.0065 120.5335 119.4595 120.0009 121.2357 118.7603 111.1638 120.9 127.9361 123.995 111.568 124.437 125.8531 109.9358 124.2111 125.8089 109.9819 124.209 125.8044 109.9792 124.2163 109.7091 109.3862 109.7144 108.6798 110.6733 108.6493 109.6979 109.3804 109.733 108.6353 110.6704 108.6949 109.7313 109.3829 109.7043 108.6552 110.667 108.6712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 15 15 26 26 19 19 27 27 20 20 28 28 21 21 16 16 18 18 14 14 18 18 14 14 14 16 16 16 24 24 14 14 6 6 7 7 11 11 11 12 12 12 11 11 13 13 23 23 25 25 22 22 25 25 22 22 23 23 2 2 21 21 2 2 20 20 3 3 19 19 4 4 19 19 2 2 2 8 8 8 3 3 3 9 9 9 4 4 4 10 10 10 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 15 15 15 25 25 19 19 26 26 20 20 27 27 21 21 28 28 14 14 14 14 16 16 16 16 18 18 18 18 18 18 14 14 24 24 16 16 16 16 15 15 15 15 15 15 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 14 32 33 5 17 20 21 8 29 19 22 9 30 19 23 10 31 12 15 12 15 13 24 13 24 34 35 36 34 35 36 11 15 16 39 11 24 11 24 1 32 33 1 32 33 12 39 12 39 20 37 20 37 21 38 21 38 1 5 1 5 3 22 3 22 4 23 4 23 17 37 17 37 17 38 17 38 40 41 42 40 41 42 43 44 45 43 44 45 46 47 48 46 47 48 179.9996 60.5704 -60.5778 0.0045 -179.9373 -89.9991 90.104 -0.1089 179.9993 -90.0134 89.9968 -0.1176 -179.9979 90.0235 -89.9992 -0.109 179.9955 -0.015 -179.9246 179.8819 -0.0277 179.9408 -0.0097 0.0445 -179.906 118.7741 0.1176 -118.5662 -61.3482 179.9952 61.3114 0.0327 179.9382 -0.0391 -179.9917 -179.9365 -0.0003 0.0189 179.9551 179.8969 -61.4028 61.2108 0.0006 118.7009 -118.6855 0.0304 179.9788 -179.9147 0.0337 0.0168 179.7536 -179.8776 -0.1408 -0.018 179.3324 179.8764 -0.7732 149.9509 -29.9906 -29.9435 150.115 0.1107 -179.8995 -179.9923 -0.0025 -0.1245 179.8983 179.9785 0.0014 179.9833 0.2437 -0.0066 -179.7462 -179.9685 0.6651 0.0089 -179.3575 61.1537 -179.7215 -60.6307 -118.7402 0.3846 119.4754 -60.4984 -179.5587 61.2871 119.6189 0.5587 -118.5955 -60.7088 -179.815 61.0756 119.3937 0.2875 -118.8219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 288 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 48 48 48 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= 24310 NPrTT= 126955 LenC2= 17575 LenP2D= 52852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 2.78D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 65 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00128 0.00278 0.00459 0.00582 0.00704 0.00778 0.00901 0.01001 0.01083 0.01400 0.01541 0.01852 0.01875 0.01918 0.01936 0.02035 0.02074 0.02110 0.02144 0.02168 0.02181 0.02305 0.02316 0.02387 0.02654 0.02975 0.03178 0.03697 0.04337 0.04426 0.04642 0.05041 0.06129 0.07114 0.07193 0.07255 0.07309 0.07409 0.07452 0.07511 0.07547 0.07660 0.07836 0.10297 0.11437 0.14432 0.15756 0.15928 0.15981 0.15992 0.15999 0.16003 0.16020 0.16093 0.16120 0.16274 0.16394 0.16460 0.16493 0.16552 0.16629 0.20754 0.22955 0.23221 0.23380 0.23959 0.24306 0.24383 0.24716 0.24755 0.24815 0.24964 0.24991 0.24996 0.25024 0.25143 0.25200 0.25301 0.25662 0.25901 0.26951 0.27146 0.27688 0.28926 0.29571 0.31740 0.32339 0.32433 0.32748 0.33977 0.34137 0.34260 0.34342 0.34389 0.34406 0.34430 0.34468 0.34483 0.34496 0.34508 0.34520 0.34528 0.34668 0.34929 0.35111 0.35170 0.35953 0.36401 0.37880 0.38688 0.39171 0.40069 0.42153 0.43079 0.43235 0.44782 0.45443 0.45985 0.46244 0.46651 0.47204 0.47762 0.48061 0.48902 0.50569 0.51516 0.51959 0.53232 0.57755 0.60714 0.70037 0.76930 0.78241 0.87631 0.93205 0.93412 0.93777 RFO step: Lambda=-8.24053111D-08. 1 2 3 0.00189941 0.00000114 0.00000000 0.00000057 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.81842 2.66114 2.66271 2.71955 2.68308 2.71414 2.67685 2.68864 2.36318 2.44659 2.45744 2.34088 2.34202 2.35261 2.63004 2.65848 2.79867 2.58032 2.61123 2.70979 2.82571 2.08281 2.08730 2.65852 2.67162 2.67515 2.81805 2.07658 2.07728 2.08266 2.67295 2.68435 2.65094 2.65751 2.06615 2.05341 2.05253 2.84810 2.85004 2.85017 2.08705 2.07705 2.08386 2.08571 2.07693 2.08537 2.08746 2.07710 2.08429 2.05850 2.08415 2.06682 2.17379 1.84001 2.20407 2.23851 1.84614 2.16572 2.03970 2.07777 1.95515 2.17581 2.15218 1.89734 1.92284 1.85280 1.90343 1.97027 1.91654 2.18766 1.86938 2.22615 2.11083 2.06711 2.10517 1.91895 1.89002 1.93348 1.93001 1.89427 1.89722 2.06966 2.13007 2.08218 2.09200 2.07736 2.11137 1.99270 2.18988 2.10035 2.07814 2.10127 2.10367 2.08306 2.09555 2.10445 1.91406 2.14423 2.22488 2.15441 1.92845 2.20032 2.14635 1.89478 2.24203 2.14329 1.89892 2.24086 2.17050 1.89528 2.21740 1.91165 1.91695 1.92707 1.91469 1.86861 1.92429 1.91960 1.91610 1.92091 1.91914 1.86949 1.91814 1.90897 1.91382 1.92902 1.91187 1.87611 1.92362 2.18945 0.10463 -1.96946 0.09609 -3.04339 -2.12639 1.06982 0.11940 -3.02930 -1.22743 1.98876 -0.07878 3.07838 -2.89106 0.27519 -0.10689 3.03082 0.00440 3.13665 3.11132 -0.03962 3.13199 -0.00790 0.02599 -3.11390 2.29780 0.18735 -1.89169 -0.88637 -2.99682 1.20734 0.00100 -3.13140 -0.00612 3.14132 -3.14159 -0.00206 0.00259 -3.14106 0.99429 3.09119 -1.05664 -2.15767 -0.06077 2.07459 0.00890 -3.13887 -3.13093 0.00447 0.01746 -3.13942 -3.11108 0.01523 -0.02083 3.13761 3.10742 -0.01732 -3.10958 0.03419 0.04502 -3.09439 0.10200 -3.11567 -3.09267 -0.02716 -0.00812 3.11021 -3.09472 0.02361 3.07294 -0.05334 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-0.00002 -0.00014 0.00012 0.00000 0.00005 0.00002 0.00003 -0.00001 -0.00010 0.00004 -0.00002 -0.00002 0.00005 -0.00005 -0.00006 -0.00002 0.00001 0.00000 0.00001 -0.00005 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00014 -0.00006 -0.00015 0.00016 0.00004 -0.00001 0.00001 -0.00004 0.00000 0.00005 -0.00004 0.00002 -0.00006 0.00005 0.00007 0.00008 0.00015 0.00000 -0.00024 -0.00005 -0.00008 -0.00006 0.00014 -0.00005 0.00007 -0.00002 -0.00004 -0.00004 0.00010 0.00001 -0.00002 -0.00002 0.00006 0.00005 -0.00011 -0.00015 0.00002 0.00014 0.00008 -0.00009 0.00001 -0.00006 0.00012 -0.00007 0.00008 -0.00017 0.00010 0.00004 -0.00001 -0.00003 0.00003 -0.00019 0.00017 -0.00008 -0.00011 0.00019 0.00001 0.00002 -0.00003 0.00010 0.00009 -0.00020 0.00004 0.00002 -0.00007 0.00002 0.00004 -0.00005 0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00004 0.00005 -0.00006 0.00003 0.00005 -0.00002 -0.00004 0.00167 0.00158 0.00151 -0.00026 -0.00017 0.00054 0.00053 0.00003 -0.00009 -0.00052 -0.00057 0.00021 0.00034 -0.00071 -0.00093 -0.00010 -0.00011 -0.00027 -0.00022 0.00091 0.00096 -0.00065 0.00016 -0.00186 -0.00104 -0.00085 -0.00082 -0.00084 0.00059 0.00062 0.00061 0.00026 0.00021 -0.00015 -0.00002 -0.00034 -0.00132 -0.00045 -0.00144 -0.00059 -0.00046 -0.00068 -0.00054 -0.00041 -0.00063 -0.00001 -0.00015 0.00083 0.00069 -0.00012 -0.00006 -0.00008 -0.00002 0.00015 0.00005 0.00011 0.00001 -0.00009 -0.00001 -0.00005 0.00004 0.00005 0.00009 0.00007 0.00011 -0.00027 -0.00006 -0.00029 -0.00008 0.00002 -0.00004 -0.00001 -0.00007 0.00018 0.00028 -0.00005 0.00005 -0.00078 -0.00071 -0.00081 -0.00091 -0.00085 -0.00094 0.00074 0.00067 0.00073 0.00088 0.00081 0.00088 0.00026 0.00021 0.00028 0.00026 0.00021 0.00028 2.81824 2.66133 2.66254 2.71989 2.68324 2.71412 2.67680 2.68846 2.36311 2.44662 2.45749 2.34080 2.34203 2.35269 2.62993 2.65854 2.79870 2.58037 2.61121 2.70965 2.82583 2.08281 2.08735 2.65854 2.67166 2.67514 2.81795 2.07662 2.07726 2.08264 2.67300 2.68431 2.65087 2.65749 2.06615 2.05341 2.05254 2.84805 2.85004 2.85017 2.08703 2.07706 2.08386 2.08570 2.07693 2.08538 2.08746 2.07710 2.08431 2.05864 2.08409 2.06667 2.17396 1.84004 2.20406 2.23853 1.84610 2.16571 2.03974 2.07773 1.95517 2.17575 2.15223 1.89741 1.92291 1.85296 1.90343 1.97003 1.91649 2.18758 1.86931 2.22629 2.11078 2.06718 2.10515 1.91892 1.88998 1.93359 1.93003 1.89425 1.89720 2.06973 2.13012 2.08206 2.09185 2.07737 2.11151 1.99278 2.18979 2.10036 2.07808 2.10140 2.10360 2.08313 2.09538 2.10455 1.91411 2.14422 2.22484 2.15444 1.92825 2.20049 2.14627 1.89467 2.24221 2.14330 1.89893 2.24083 2.17060 1.89537 2.21720 1.91169 1.91697 1.92700 1.91471 1.86865 1.92424 1.91963 1.91611 1.92088 1.91918 1.86948 1.91811 1.90902 1.91377 1.92905 1.91191 1.87609 1.92357 2.19112 0.10621 -1.96795 0.09584 -3.04357 -2.12584 1.07035 0.11943 -3.02939 -1.22795 1.98820 -0.07858 3.07872 -2.89177 0.27426 -0.10699 3.03071 0.00413 3.13643 3.11223 -0.03866 3.13134 -0.00773 0.02413 -3.11494 2.29694 0.18652 -1.89252 -0.88577 -2.99619 1.20795 0.00126 -3.13119 -0.00627 3.14130 3.14126 -0.00338 0.00213 3.14069 0.99370 3.09073 -1.05733 -2.15821 -0.06117 2.07395 0.00889 -3.13902 -3.13011 0.00516 0.01734 -3.13948 -3.11115 0.01521 -0.02068 3.13766 3.10753 -0.01731 -3.10967 0.03418 0.04498 -3.09436 0.10206 -3.11558 -3.09260 -0.02705 -0.00838 3.11015 -3.09501 0.02352 3.07296 -0.05338 0.00679 -3.11955 3.11573 -0.04270 -0.00003 3.12472 1.17659 -3.00262 -0.87698 -1.97275 0.13123 2.25687 -1.05777 3.11141 0.99794 2.10066 -0.01335 -2.12681 -1.16426 3.02203 0.89801 1.97331 -0.12358 -2.24761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000014 0.008477 0.001899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.418345e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 7 8 9 10 11 11 11 12 12 13 14 15 15 16 17 17 17 18 18 18 19 19 20 21 22 23 24 26 27 28 29 29 29 30 30 30 31 31 31 15 25 19 26 20 27 21 28 25 13 13 26 27 28 14 16 18 14 24 16 15 32 33 24 22 23 25 34 35 36 20 21 22 23 37 38 39 29 30 31 40 41 42 43 44 45 46 47 48 1.4914 1.4082 1.409 1.4391 1.4198 1.4363 1.4165 1.4228 1.2505 1.2947 1.3004 1.2387 1.2393 1.2449 1.3918 1.4068 1.481 1.3654 1.3818 1.434 1.4953 1.1022 1.1046 1.4068 1.4138 1.4156 1.4912 1.0989 1.0992 1.1021 1.4145 1.4205 1.4028 1.4063 1.0934 1.0866 1.0862 1.5071 1.5082 1.5082 1.1044 1.0991 1.1027 1.1037 1.0991 1.1035 1.1046 1.0992 1.103 -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 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 15 19 20 21 14 14 16 14 6 6 7 11 11 12 1 1 1 14 14 32 11 11 13 22 22 23 11 11 11 34 34 35 2 2 20 3 3 19 4 4 19 17 17 20 17 17 21 12 12 16 1 1 5 2 2 8 3 3 9 4 4 10 26 26 26 40 40 41 27 27 27 43 43 44 28 28 28 46 46 47 1 2 3 4 11 11 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 25 26 27 28 16 18 18 24 7 16 16 12 15 15 14 32 33 32 33 33 13 24 24 23 25 25 34 35 36 35 36 36 20 21 21 19 22 22 19 23 23 20 37 37 21 38 38 16 39 39 5 17 17 8 29 29 9 30 30 10 31 31 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 117.9434 119.4132 118.42 124.5492 105.4246 126.2839 128.2574 105.7761 124.0865 116.8659 119.0473 112.0219 124.6649 123.3109 108.7097 110.1705 106.1579 109.0586 112.8883 109.8096 125.3435 107.1074 127.5491 120.9418 118.4365 120.6174 109.9478 108.29 110.7803 110.5817 108.5335 108.7025 118.583 122.0442 119.2999 119.8626 119.0238 120.9725 114.1733 125.4707 120.341 119.0688 120.3941 120.5313 119.3504 120.0662 120.5762 109.6676 122.8552 127.4762 123.4387 110.492 126.0692 122.977 108.5629 128.4586 122.8014 108.7999 128.3917 124.3603 108.5916 127.0477 109.5294 109.8329 110.4128 109.7036 107.0637 110.2539 109.9852 109.7847 110.0599 109.9589 107.1137 109.9015 109.3761 109.6541 110.5247 109.5421 107.4931 110.215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 15 15 26 26 19 19 27 27 20 20 28 28 21 21 16 16 18 18 14 14 18 18 14 14 14 16 16 16 24 24 14 14 6 6 7 7 11 11 11 12 12 12 11 11 13 13 23 23 25 25 22 22 25 25 22 22 23 23 2 2 21 21 2 2 20 20 3 3 19 19 4 4 19 19 2 2 2 8 8 8 3 3 3 9 9 9 4 4 4 10 10 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 15 15 15 25 25 19 19 26 26 20 20 27 27 21 21 28 28 14 14 14 14 16 16 16 16 18 18 18 18 18 18 14 14 24 24 16 16 16 16 15 15 15 15 15 15 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 14 32 33 5 17 20 21 8 29 19 22 9 30 19 23 10 31 12 15 12 15 13 24 13 24 34 35 36 34 35 36 11 15 16 39 11 24 11 24 1 32 33 1 32 33 12 39 12 39 20 37 20 37 21 38 21 38 1 5 1 5 3 22 3 22 4 23 4 23 17 37 17 37 17 38 17 38 40 41 42 40 41 42 43 44 45 43 44 45 46 47 48 46 47 125.4465 5.995 -112.8418 5.5057 -174.3735 -121.833 61.296 6.8412 -173.5659 -70.3266 113.9478 -4.514 176.378 -165.6457 15.7671 -6.1244 173.653 0.2519 179.7167 178.2653 -2.2699 179.4498 -0.4525 1.4892 -178.4131 131.6541 10.7342 -108.3857 -50.785 -171.7049 69.1753 0.0573 -179.416 -0.3507 179.9841 180.0001 -0.1178 0.1482 180.0303 56.9685 177.1119 -60.5413 -123.6252 -3.4817 118.8651 0.5102 -179.8442 -179.3892 0.2564 1.0004 -179.8756 -178.2516 0.8725 -1.1936 179.7717 178.0421 -0.9926 -178.1658 1.9589 2.5797 -177.2956 5.8444 -178.5149 -177.1969 -1.5562 -0.465 178.2018 -177.3143 1.3525 176.0666 -3.0562 0.39 -178.7328 178.5076 -2.4627 0.0011 179.0308 67.4581 -171.9966 -50.201 -112.9781 7.5673 129.3629 -60.6485 178.232 57.1359 120.3081 -0.8114 -121.9075 -66.722 173.1375 51.4356 113.0478 -7.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.2066999999997 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4.256440 0.000000 5.107855 4.141719 6.164329 1.422766 6.677911 7.888248 6.196440 3.798993 6.480549 1.244947 5.825874 7.479904 6.827813 6.437795 6.374915 6.647873 4.462454 4.867329 3.723395 4.940843 2.513312 5.250175 3.056137 7.590827 5.452487 4.095170 6.780885 0.000000 8.513750 2.392392 4.735817 4.045340 8.806751 12.233818 10.975060 2.475540 4.844125 6.234942 10.210949 11.185463 11.351872 10.368294 9.982315 10.982834 6.497859 9.589775 3.721547 4.724566 4.450988 6.042358 5.831019 11.544503 7.976339 1.507149 4.756560 5.107288 0.000000 8.350838 4.159906 2.394488 6.701138 7.247327 13.892574 12.983663 5.873626 2.476321 8.772101 11.073984 11.224881 12.973972 10.557780 9.624744 12.051985 6.014443 10.834007 4.462709 3.729059 5.848639 4.687008 6.510516 12.121910 7.143018 5.073142 1.508175 8.111073 5.316919 0.000000 6.600362 4.706578 7.129462 2.380621 8.174481 8.711483 6.939300 4.109412 7.247702 2.467230 7.061133 8.821741 7.721390 7.806747 7.830514 7.763645 5.910390 6.025792 4.705636 6.053799 3.748022 6.570938 4.519665 8.797376 6.954542 4.339439 7.597173 1.508244 4.974425 8.841372 0.000000 2.138419 8.208429 7.371821 7.153361 2.347706 6.585461 6.307026 8.582845 8.424950 6.325030 3.432663 2.607814 5.742389 2.127685 1.102178 4.332212 4.004268 4.187144 6.800937 6.302707 6.117250 4.974496 4.729547 3.935997 2.542798 8.955700 8.376526 7.197865 10.399943 9.528036 8.682637 0.000000 2.088377 8.332349 7.957701 6.850796 3.437258 6.433094 5.640535 8.823511 8.596485 5.729587 2.929077 3.257785 5.384359 2.177322 1.104552 4.143137 4.341272 3.168202 6.966574 6.735045 6.043143 5.539635 4.660709 4.264695 3.121394 9.113709 8.795477 6.690933 10.488195 10.104597 8.104339 1.805542 0.000000 4.126052 8.797826 9.554609 6.387814 6.415649 4.316197 2.472137 8.604324 10.121042 4.246098 2.123988 4.340905 3.053591 3.323530 3.962963 2.877651 5.998807 1.098881 7.700493 8.145922 6.346642 7.411453 5.351266 4.124948 5.511451 9.118048 10.416107 5.463276 10.381631 11.833777 6.447693 5.018935 3.804374 0.000000 2.497785 7.535011 8.009135 5.406565 4.798800 5.463011 3.933918 7.702193 8.518510 3.719257 2.103211 3.986502 4.196454 2.658462 2.640942 3.444645 4.386862 1.099248 6.332369 6.615997 5.070525 5.791026 3.912277 4.331581 3.859560 8.073158 8.826251 4.830934 9.376663 10.249239 6.085989 3.741805 2.463810 1.806979 0.000000 3.347725 7.196426 8.083915 4.807229 5.628174 4.555289 2.819733 6.845212 8.807269 2.678395 2.136846 4.273768 3.305109 3.211849 3.756113 2.999542 4.720856 1.102094 6.138003 6.681300 4.778463 6.093638 3.892473 4.165523 4.556128 7.418946 9.008732 3.919847 8.715570 10.391554 5.032677 4.785792 3.985450 1.786631 1.788823 0.000000 4.074966 4.599232 2.664651 5.336131 2.611424 9.970247 9.293017 5.743365 4.061428 6.311011 6.917879 6.750200 9.057006 6.143985 5.136249 7.913488 2.181349 6.992595 3.443403 2.172941 3.925305 1.093359 3.451924 7.804841 2.702309 5.647891 3.658800 6.328167 6.876174 4.647049 7.662088 4.907655 5.716796 8.050385 6.387736 6.847119 0.000000 2.333230 4.641282 5.328164 2.789927 3.990836 6.954547 5.581068 4.908787 5.986983 2.214345 3.953324 5.222557 5.809479 4.097879 3.703892 5.078909 2.173951 3.327362 3.440314 3.909870 2.170953 3.443096 1.086618 5.726019 2.741123 5.198097 6.184556 2.802228 6.545885 7.590355 4.305049 4.452864 4.097902 4.283062 2.927703 2.835556 4.345183 0.000000 5.482338 10.674593 10.520549 9.027265 6.553169 2.785227 4.228532 9.961617 12.004412 7.359940 3.320649 2.172002 2.954415 3.231615 4.622177 2.240157 7.283747 4.736235 9.448933 9.390690 8.492845 8.381448 7.352173 1.086154 6.335510 10.820205 11.785384 8.469922 12.292782 12.872587 9.625881 4.775000 5.265612 5.063150 5.405886 5.128100 8.583267 6.710775 0.000000 8.646763 2.702902 5.281239 3.899597 9.119524 12.405026 10.971089 3.133385 4.952619 6.081603 10.302589 11.461751 11.460119 10.544146 10.126591 11.139126 6.739075 9.536129 3.996294 5.127983 4.534283 6.406306 5.939624 11.806972 8.215617 2.145720 5.135634 4.880151 1.104422 5.833814 4.562890 10.626855 10.529978 10.253419 9.283868 8.665710 7.299626 6.565761 12.609592 0.000000 9.196355 3.345294 5.571170 4.674642 9.552004 12.407709 11.226369 2.654557 5.892431 6.668886 10.674141 11.645082 11.604517 10.896540 10.636102 11.334056 7.261062 10.091413 4.575128 5.576619 5.194187 6.854919 6.547741 11.902482 8.710585 2.145611 5.700743 5.548529 1.099129 6.126054 5.232883 11.064956 11.196369 10.859269 9.984024 9.155682 7.683127 7.194845 12.589243 1.801771 0.000000 8.928068 2.578044 4.394578 4.792675 8.955160 13.035755 11.825704 3.219921 4.360093 7.074071 10.860815 11.699613 12.144419 10.899334 10.400348 11.679403 6.758735 10.288837 3.961790 4.698987 4.956309 6.086940 6.290257 12.158640 8.240232 2.155654 4.187481 5.984244 1.102729 4.511999 5.972246 10.729366 10.904433 11.125022 9.996802 9.474283 6.797714 7.116657 12.909963 1.774963 1.806451 0.000000 8.741347 4.012136 2.656357 6.685367 7.748637 13.914873 13.057419 5.389913 3.175811 8.809432 11.306983 11.474206 13.049624 10.857069 10.047436 12.200786 6.369495 11.085761 4.530233 3.987248 5.949977 5.083672 6.743342 12.282908 7.573460 4.635481 2.151882 8.080161 4.763407 1.103708 8.703655 9.981576 10.605423 12.091843 10.594253 10.554492 5.147541 7.818443 12.988355 5.428960 5.436418 3.904271 0.000000 9.125981 4.758927 3.349466 7.307296 8.052950 14.808150 13.802568 6.628750 2.650649 9.448755 11.900255 12.129093 13.848952 11.402694 10.406263 12.932909 6.818781 11.578079 5.194394 4.574741 6.551862 5.532680 7.261884 13.046595 7.945061 5.698665 2.145849 8.728344 5.714572 1.099063 9.371862 10.330876 10.805821 12.545729 10.939681 11.147712 5.498036 8.322113 13.830144 6.095628 6.551920 4.814516 1.803953 0.000000 8.347896 4.933382 2.629425 7.334909 6.966276 13.952858 13.189240 6.501952 3.184140 9.257869 11.123905 11.053135 13.075246 10.482272 9.518640 12.072763 6.089964 11.016808 4.994368 4.001706 6.332115 4.691242 6.799188 12.016512 7.049146 5.846054 2.152695 8.712975 6.243465 1.103530 9.563318 9.296678 10.033529 12.048117 10.423367 10.649150 4.401042 7.880094 12.724511 6.823297 7.008526 5.485577 1.775605 1.803174 0.000000 7.132093 4.557582 7.066659 2.686050 8.546516 8.990912 7.405763 3.487808 7.380917 3.126253 7.592274 9.202168 8.103884 8.296613 8.386499 8.177397 6.244932 6.705388 4.748744 6.116116 4.002362 6.763470 4.922071 9.135337 7.367310 3.866214 7.586283 2.144882 4.422188 8.709050 1.104639 9.171836 8.777003 7.188719 6.843476 5.658651 7.842117 4.848267 9.889957 4.147001 4.483310 5.487874 8.435762 9.277691 9.443781 0.000000 6.925317 5.788724 8.138276 3.331335 8.714087 8.287334 6.411970 5.080771 8.269246 2.631309 6.938869 8.856313 7.322710 7.849518 8.020991 7.545070 6.584000 5.832835 5.696633 7.001424 4.617049 7.391200 5.171474 8.689651 7.472179 5.408173 8.642579 2.144318 6.025934 9.911925 1.099153 8.948097 8.236392 6.082366 6.023128 4.838220 8.471433 4.746024 9.493913 5.593202 6.207307 7.043306 9.787784 10.448301 10.611475 1.800177 0.000000 7.090583 4.580471 7.133270 2.581571 8.562622 9.688965 7.833503 4.422570 6.902876 3.215038 7.820449 9.596157 8.648696 8.507618 8.374676 8.632173 6.235783 6.700629 4.767853 6.142985 3.974519 6.778159 4.884243 9.664949 7.360018 4.344479 7.392478 2.158200 4.729470 8.633080 1.102960 9.216655 8.559673 7.099953 6.615448 5.786084 7.866841 4.783526 10.538508 4.099623 5.093317 5.667205 8.540122 9.045178 9.435427 1.780227 1.806233 0.000000 0.2324864 0.0713200 0.0588592 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= 317 317 317 318 318 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 24310 NPrTT= 126955 LenC2= 18375 LenP2D= 54949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.14D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 323 323 323 323 323 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1609.74634275858 -1608.72020676850 1.026135990078 -1607.71745992219 1.002746846310 -1608.26149466156 -0.544034739367 -1610.38787326452 -2.126378602956 -1610.37642716387 0.011446100644 -1610.53838700514 -0.161959841263 -1610.54592735661 -0.007540351473 -1610.54744099080 -0.001513634195 -1610.54862963621 -0.001188645402 -1610.54882419884 -0.000194562633 -1610.54883733511 -0.000013136269 -1610.54898091643 -0.000143581322 -1610.54898284286 -0.000001926432 -1610.54897676954 0.000006073324 -1610.54898779668 -0.000011027148 -1610.54898816666 -0.000000369981 -1610.54898819010 -0.000000023437 -1610.54898819788 -0.000000007779 -1610.54898819809 -0.000000000209 -1610.54898819815 -0.000000000060 -1610.54898819811 0.000000000044 -1610.54898820 22 1.605918508728e+03 -9.772348142049e+03 3.555208022500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377782 IEndB= 377782 NGot= 402653184 MDV= 402410723 LenX= 402410723 LenY= 402291946 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. 1.49929983e+00 -3.16586836e-01 2.49929258e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 8 8 8 8 7 7 7 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 0.000530211 0.020812872 0.005774183 0.023911451 0.011112710 -0.002611256 0.023064225 -0.011167923 0.013960049 0.003171948 0.028504331 0.001707829 -0.007755426 -0.026678434 -0.004999507 -0.002055036 0.039512569 0.012726928 -0.021784711 -0.040692823 -0.012914154 -0.024918648 -0.009296332 0.012374346 -0.015110899 0.009654763 -0.023068820 0.002692521 -0.026384393 -0.013645324 0.001563038 -0.032464287 -0.010377116 0.013227743 0.036076966 0.011079427 -0.002879320 0.009877675 0.003190060 0.007946273 -0.032156132 -0.010427454 -0.011237964 0.001920426 -0.000328820 0.001708042 0.006662756 0.002173545 0.003402179 0.009147997 0.003169492 -0.001608114 -0.012605662 -0.003831405 -0.020123806 -0.011916130 -0.007707614 -0.040055102 0.010109983 -0.005667161 -0.014718775 -0.038115359 0.007394467 0.004919890 -0.009811131 0.001158771 -0.001799028 0.012645822 -0.001421197 0.008511179 0.040172141 0.012685110 0.007270109 -0.003641211 -0.001480108 0.031608877 0.018589812 0.008252509 0.031051574 -0.018710785 0.008002156 0.003473826 0.036786111 -0.006228454 -0.000177736 0.000677717 0.003677979 0.001604739 -0.000760793 -0.003042107 0.000505953 0.000347132 -0.003662713 -0.001234463 -0.009670867 0.000239126 -0.001740867 -0.007956305 -0.005889202 -0.007761868 -0.003834303 -0.001866853 0.006981737 -0.002861218 -0.001002762 -0.007840290 -0.004222302 -0.000724284 -0.000526600 -0.004649233 -0.000488045 -0.004474868 0.001247151 0.000529437 -0.002153098 0.004027752 0.001389176 0.004058661 0.003404721 -0.006640407 -0.000489243 0.000907638 0.003910050 0.006447778 -0.001340153 -0.005425556 0.003069666 0.001038112 0.007834258 0.001449444 -0.000988444 -0.003721302 0.000184899 -0.003580042 0.007748487 -0.004139919 0.005164265 0.005471040 0.001060492 0.000043793 -0.003990007 0.001169325 0.005059047 0.006713201 0.040692823 0.013512373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1610.60110623795 -1610.60125701469 -0.000150776737 -1610.60125339371 0.000003620975 -1610.60148915185 -0.000235758140 -1610.60149229560 -0.000003143748 -1610.60148626251 0.000006033087 -1610.60149413340 -0.000007870884 -1610.60149677019 -0.000002636796 -1610.60149679217 -0.000000021977 -1610.60149679290 -0.000000000725 -1610.60149679331 -0.000000000417 -1610.60149679335 -0.000000000033 -1610.60149679332 0.000000000025 -1610.60149679 13 1.603691157793e+03 -9.836987133201e+03 3.589179494299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377782 IEndB= 377782 NGot= 402653184 MDV= 402410723 LenX= 402410723 LenY= 402291946 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V -18.845675 -18.839236 -18.831447 -18.827790 -18.800868 -18.800211 -18.796277 -18.792614 -18.785812 -18.781105 -14.220151 -14.103387 -14.021832 -10.067681 -10.061766 -10.054853 -10.051666 -10.008875 -10.007301 -10.005879 -10.001298 -9.998708 -9.989497 -9.957622 -9.955580 -9.952047 -9.941867 -9.939157 -9.930683 -9.929470 -9.926032 -1.111898 -1.049582 -1.039512 -1.030803 -1.026924 -0.980037 -0.978156 -0.971277 -0.962368 -0.954250 -0.952139 -0.850320 -0.821922 -0.774446 -0.748521 -0.740130 -0.720077 -0.713834 -0.696704 -0.691626 -0.680170 -0.644343 -0.625884 -0.620779 -0.591714 -0.572969 -0.564312 -0.534650 -0.523679 -0.521115 -0.498316 -0.494466 -0.483320 -0.475883 -0.470093 -0.465881 -0.465357 -0.456452 -0.449764 -0.447628 -0.442574 -0.440856 -0.436371 -0.431563 -0.428873 -0.427530 -0.423599 -0.419840 -0.418135 -0.411698 -0.397170 -0.393865 -0.387056 -0.386618 -0.384936 -0.382262 -0.381153 -0.376876 -0.371671 -0.368213 -0.361299 -0.355209 -0.350500 -0.341358 -0.337710 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-0.283548 -0.234322 -0.203808 -0.218602 -0.192725 -0.193721 -0.221743 -0.177032 -0.073807 0.042955 0.241054 -0.406786 0.334514 0.315112 -0.631812 0.079684 0.319519 0.362204 -0.536755 -0.431758 -0.357450 0.188698 0.272862 0.261800 0.282712 -0.742857 -0.742938 -0.752249 0.296316 0.247281 0.261368 0.245627 0.296948 0.294839 0.328727 0.292709 0.259355 0.249958 0.255475 0.252726 0.250304 0.258478 0.266835 0.252865 0.253572 0.00000 2.85793640e+00 2.89628484e-01 -1.11730128e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2641 0.7362 -2.8399 7.8342 -173.1914 -179.6687 -179.5398 22.9241 22.0440 -6.3962 4.2752 -2.2020 -2.0732 22.9241 22.0440 -6.3962 446.1356 117.9249 -62.1286 150.3904 -88.1743 12.0414 -9.5672 28.8605 -55.4403 -58.5494 -16446.1120 -4557.3828 -1102.5151 1045.1798 806.3064 406.5264 279.1670 -32.3528 310.3351 -3624.2044 -2957.5643 -959.8128 -67.0796 123.7735 119.3358 0 -1610.6014968 4.249E-9 2.628E-5 3.1785277,-1.6371482,-1.5413795,17.0435046,16.3891656,-4.7553867 C01 [X(C18H17N3O10)] 2.8579364 0.2896285 -1.1173013 @ -0.000042021 -0.000016947 -0.000002355 -0.000015560 -0.000104791 -0.000054218 0.000032548 0.000002094 0.000025463 -0.000040661 0.000007488 -0.000015428 0.000001726 0.000034767 -0.000008542 -0.000018761 0.000005109 0.000003221 0.000021746 0.000013664 -0.000017272 0.000027107 -0.000025404 -0.000032842 -0.000001528 -0.000010847 0.000003729 -0.000042387 0.000004431 -0.000012419 0.000031931 -0.000015680 0.000020645 0.000010613 0.000006940 0.000013962 0.000032953 -0.000044115 0.000010832 -0.000052181 0.000014597 0.000000679 0.000076962 0.000012128 -0.000000698 -0.000067666 0.000031566 0.000001495 -0.000037035 -0.000000751 -0.000010154 0.000007650 -0.000009873 -0.000017248 0.000018930 0.000052506 -0.000008628 -0.000063441 -0.000018916 -0.000011350 0.000039608 -0.000025345 0.000013029 0.000001973 0.000002290 0.000006518 0.000027933 0.000034134 0.000000408 0.000012817 0.000000334 -0.000011634 0.000040665 -0.000051992 0.000030739 -0.000026093 0.000128877 0.000082044 -0.000000224 0.000013801 0.000002194 0.000070060 -0.000019511 0.000012833 -0.000003122 -0.000020785 -0.000011935 0.000001353 0.000003781 -0.000000109 -0.000019839 0.000001594 0.000005946 0.000000664 0.000005718 0.000008466 -0.000017638 0.000008690 -0.000004262 -0.000007741 -0.000000913 -0.000007607 0.000001060 0.000000308 0.000008904 -0.000004715 -0.000002563 -0.000009918 0.000014743 0.000001713 0.000008323 -0.000009730 -0.000018799 0.000003078 -0.000003839 0.000000381 -0.000002052 -0.000002232 0.000003114 -0.000001619 0.000001671 0.000005183 -0.000005411 -0.000003306 0.000001975 -0.000002108 -0.000004234 0.000001095 0.000006663 0.000000146 0.000001197 0.000006108 0.000001262 0.000000167 0.000005571 0.000004505 -0.000004837 -0.000009765 0.000000341 -0.000007010 -0.000012348 0.000002988 -0.000000562 -0.000010927 418.2066999999997 AuxInfo=1/0/N:30,31,29,18,22,23,24,15,27,28,26,17,20,21,14,16,19,25,12,11,13,9,10,8,5,6,7,1,3,4,2/E:(1,2)(5,6)(9,10)(13,14)(22,23)(26,27)(29,30)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1,24.1,25.1,26.1,27.1/rA:48OOOOO1O1O1O1O1O1NN2NC3CC3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s6s7;s11s12;s1s14;s11s13;;s11;s2;s3s19;s4s19;s17s20;s17s21;s12s16;s1s5s17;s2s8;s3s9;s4s10;s26;s27;s28;s15;s15;s18;s18;s18;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000149339 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H17N3O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 418.2066999999997 0 1 AuxInfo=1/0/N:30,31,29,18,22,23,24,15,27,28,26,17,20,21,14,16,19,25,12,11,13,9,10,8,5,6,7,1,3,4,2/E:(1,2)(5,6)(9,10)(13,14)(22,23)(26,27)(29,30)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1,24.1,25.1,26.1,27.1/rA:48OOOOO1O1O1O1O1O1NN2NC3CC3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s6s7;s11s12;s1s14;s11s13;;s11;s2;s3s19;s4s19;s17s20;s17s21;s12s16;s1s5s17;s2s8;s3s9;s4s10;s26;s27;s28;s15;s15;s18;s18;s18;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16848.inp" -scrdir="/scratch/" chk=000149339-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149339 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 16 16 16 16 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000049 0.080464 0.024832 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.165909e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3033.5150091916 344 812 344 113 113 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.2066999999997 AuxInfo=1/0/N:30,31,29,18,22,23,24,15,27,28,26,17,20,21,14,16,19,25,12,11,13,9,10,8,5,6,7,1,3,4,2/E:(1,2)(5,6)(9,10)(13,14)(22,23)(26,27)(29,30)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1,24.1,25.1,26.1,27.1/rA:48OOOOO1O1O1O1O1O1NN2NC3CC3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s6s7;s11s12;s1s14;s11s13;;s11;s2;s3s19;s4s19;s17s20;s17s21;s12s16;s1s5s17;s2s8;s3s9;s4s10;s26;s27;s28;s15;s15;s18;s18;s18;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.375001 0.000000 6.087078 2.798392 0.000000 5.059858 2.749929 4.833613 0.000000 2.342588 6.510825 5.196610 6.177398 0.000000 6.519400 10.960764 11.500494 8.826396 8.234902 0.000000 5.630301 9.722431 10.627379 7.294531 7.753005 2.292255 0.000000 6.783945 2.355041 4.334232 2.931431 7.241504 9.955270 8.920292 0.000000 6.959576 3.096171 2.351042 5.103437 6.338028 12.774654 11.554477 5.372879 0.000000 4.308909 5.029959 6.650460 2.360836 6.166992 6.745413 5.013328 4.650489 7.132112 0.000000 3.031494 8.461878 8.714663 6.456800 5.024375 3.650524 2.879183 8.168764 9.702949 4.632482 0.000000 3.535661 9.301176 8.907300 7.819034 4.514167 4.217019 4.615206 9.019747 10.237506 6.408191 2.286166 0.000000 5.444149 9.986441 10.585067 7.769816 7.341400 1.294677 1.300419 9.158762 11.715889 5.639411 2.523744 3.671992 0.000000 2.427157 8.431704 8.232760 6.795127 3.963586 4.526946 4.213202 8.335353 9.332242 5.349284 1.391756 1.365445 3.619432 0.000000 1.491444 7.854714 7.396281 6.481608 2.811856 5.999266 5.421274 8.166769 8.312827 5.426192 2.557396 2.518523 5.017043 1.495304 0.000000 4.264203 9.387176 9.664859 7.377729 6.023541 2.326020 2.357568 8.790954 10.838535 5.454944 1.406807 2.279711 1.433961 2.226565 3.678730 0.000000 2.382687 4.225938 3.721520 3.773385 2.446138 8.238753 7.289785 5.008939 4.747159 4.239539 5.099107 5.504881 7.214768 4.624982 3.776625 6.189273 0.000000 3.106541 7.910384 8.528804 5.640265 5.408473 4.437783 2.847406 7.749563 9.211972 3.649040 1.480993 3.711853 3.153498 2.563179 3.119260 2.598577 4.950989 0.000000 4.994306 1.409044 2.452864 2.381667 5.133443 9.908882 8.732586 2.814899 3.189897 4.315162 7.221094 7.972961 8.909551 7.095901 6.467267 8.195414 2.817731 6.755459 0.000000 4.809372 2.427586 1.419823 3.691522 4.310139 10.241266 9.268042 3.851558 2.792519 5.313573 7.384532 7.763092 9.274962 6.989779 6.190571 8.378009 2.427709 7.130147 1.414462 0.000000 4.113852 2.475309 3.745770 1.416530 4.876856 8.729408 7.407586 3.133889 4.328337 2.934372 6.038440 7.074396 7.674918 6.094318 5.593310 7.037438 2.435820 5.442446 1.420498 2.446443 0.000000 3.691291 3.721849 2.432380 4.243147 2.910273 9.484354 8.635516 4.841979 3.738332 5.296998 6.453508 6.617548 8.519425 5.877186 4.968999 7.480546 1.413762 6.362151 2.451708 1.402815 2.831976 0.000000 2.707692 3.752716 4.241821 2.509210 3.695910 7.814276 6.581639 4.291136 4.995404 2.879071 4.839320 5.784651 6.727200 4.764540 4.189368 5.926464 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8.797375 6.954541 4.339439 7.597173 1.508243 4.974425 8.841372 0.000000 2.138419 8.208429 7.371821 7.153361 2.347706 6.585462 6.307027 8.582845 8.424950 6.325030 3.432664 2.607815 5.742389 2.127686 1.102178 4.332212 4.004268 4.187144 6.800937 6.302706 6.117249 4.974495 4.729547 3.935997 2.542798 8.955699 8.376526 7.197865 10.399943 9.528036 8.682636 0.000000 2.088378 8.332349 7.957701 6.850796 3.437258 6.433094 5.640535 8.823511 8.596485 5.729588 2.929077 3.257784 5.384359 2.177322 1.104551 4.143137 4.341272 3.168203 6.966574 6.735045 6.043142 5.539634 4.660708 4.264694 3.121394 9.113709 8.795478 6.690934 10.488195 10.104597 8.104338 1.805542 0.000000 4.126053 8.797827 9.554609 6.387813 6.415649 4.316197 2.472137 8.604324 10.121042 4.246097 2.123989 4.340905 3.053592 3.323530 3.962964 2.877651 5.998807 1.098881 7.700493 8.145922 6.346642 7.411453 5.351265 4.124948 5.511451 9.118048 10.416107 5.463276 10.381631 11.833777 6.447693 5.018935 3.804375 0.000000 2.497786 7.535011 8.009136 5.406564 4.798799 5.463011 3.933919 7.702193 8.518510 3.719257 2.103211 3.986502 4.196455 2.658462 2.640942 3.444644 4.386862 1.099249 6.332369 6.615997 5.070524 5.791026 3.912276 4.331580 3.859560 8.073158 8.826252 4.830934 9.376663 10.249239 6.085988 3.741805 2.463810 1.806979 0.000000 3.347725 7.196426 8.083916 4.807229 5.628173 4.555288 2.819734 6.845213 8.807269 2.678396 2.136846 4.273767 3.305108 3.211848 3.756112 2.999541 4.720856 1.102093 6.138003 6.681300 4.778463 6.093638 3.892473 4.165522 4.556128 7.418946 9.008733 3.919847 8.715570 10.391554 5.032677 4.785792 3.985449 1.786630 1.788823 0.000000 4.074966 4.599232 2.664651 5.336130 2.611424 9.970247 9.293017 5.743365 4.061428 6.311012 6.917879 6.750200 9.057006 6.143985 5.136249 7.913488 2.181349 6.992595 3.443403 2.172940 3.925304 1.093358 3.451924 7.804840 2.702309 5.647890 3.658800 6.328168 6.876174 4.647048 7.662087 4.907655 5.716796 8.050385 6.387736 6.847119 0.000000 2.333229 4.641282 5.328164 2.789927 3.990836 6.954547 5.581069 4.908787 5.986983 2.214345 3.953324 5.222557 5.809480 4.097880 3.703892 5.078909 2.173950 3.327362 3.440314 3.909870 2.170952 3.443096 1.086617 5.726018 2.741122 5.198097 6.184556 2.802229 6.545885 7.590354 4.305049 4.452864 4.097902 4.283062 2.927703 2.835556 4.345182 0.000000 5.482338 10.674593 10.520549 9.027265 6.553170 2.785227 4.228532 9.961617 12.004412 7.359940 3.320649 2.172002 2.954414 3.231615 4.622177 2.240157 7.283747 4.736234 9.448933 9.390690 8.492844 8.381448 7.352173 1.086154 6.335510 10.820205 11.785384 8.469922 12.292783 12.872587 9.625880 4.775001 5.265611 5.063150 5.405886 5.128099 8.583267 6.710775 0.000000 8.646763 2.702902 5.281239 3.899597 9.119525 12.405025 10.971089 3.133385 4.952619 6.081603 10.302588 11.461751 11.460118 10.544146 10.126591 11.139125 6.739075 9.536129 3.996294 5.127983 4.534284 6.406307 5.939624 11.806972 8.215617 2.145720 5.135635 4.880151 1.104421 5.833814 4.562890 10.626855 10.529978 10.253419 9.283868 8.665711 7.299626 6.565761 12.609592 0.000000 9.196356 3.345295 5.571170 4.674643 9.552005 12.407709 11.226370 2.654557 5.892432 6.668886 10.674142 11.645082 11.604518 10.896541 10.636103 11.334056 7.261063 10.091413 4.575129 5.576619 5.194188 6.854920 6.547742 11.902482 8.710584 2.145612 5.700744 5.548529 1.099129 6.126054 5.232883 11.064956 11.196370 10.859269 9.984024 9.155683 7.683127 7.194846 12.589243 1.801771 0.000000 8.928067 2.578044 4.394578 4.792675 8.955160 13.035755 11.825705 3.219921 4.360093 7.074071 10.860816 11.699613 12.144419 10.899335 10.400348 11.679403 6.758736 10.288837 3.961790 4.698987 4.956310 6.086941 6.290258 12.158640 8.240232 2.155654 4.187481 5.984244 1.102729 4.511999 5.972247 10.729366 10.904434 11.125023 9.996803 9.474284 6.797714 7.116658 12.909963 1.774964 1.806451 0.000000 8.741346 4.012136 2.656357 6.685367 7.748637 13.914873 13.057419 5.389914 3.175810 8.809432 11.306983 11.474207 13.049624 10.857070 10.047436 12.200786 6.369495 11.085761 4.530233 3.987248 5.949977 5.083672 6.743342 12.282908 7.573460 4.635480 2.151882 8.080161 4.763408 1.103708 8.703655 9.981576 10.605423 12.091843 10.594253 10.554492 5.147540 7.818443 12.988355 5.428960 5.436419 3.904272 0.000000 9.125981 4.758927 3.349466 7.307296 8.052951 14.808150 13.802569 6.628750 2.650649 9.448756 11.900255 12.129093 13.848953 11.402695 10.406263 12.932909 6.818782 11.578079 5.194395 4.574742 6.551863 5.532680 7.261885 13.046595 7.945061 5.698665 2.145849 8.728344 5.714572 1.099063 9.371862 10.330876 10.805821 12.545729 10.939681 11.147712 5.498036 8.322114 13.830145 6.095629 6.551921 4.814516 1.803952 0.000000 8.347895 4.933381 2.629424 7.334909 6.966276 13.952858 13.189240 6.501952 3.184139 9.257869 11.123905 11.053135 13.075246 10.482272 9.518640 12.072763 6.089964 11.016807 4.994368 4.001706 6.332115 4.691242 6.799188 12.016512 7.049145 5.846054 2.152695 8.712975 6.243465 1.103530 9.563317 9.296677 10.033529 12.048117 10.423367 10.649150 4.401042 7.880093 12.724511 6.823297 7.008526 5.485577 1.775605 1.803174 0.000000 7.132093 4.557582 7.066658 2.686050 8.546515 8.990911 7.405763 3.487808 7.380917 3.126253 7.592274 9.202167 8.103884 8.296612 8.386499 8.177396 6.244931 6.705387 4.748743 6.116116 4.002362 6.763470 4.922071 9.135336 7.367309 3.866214 7.586282 2.144881 4.422188 8.709050 1.104639 9.171835 8.777002 7.188719 6.843476 5.658651 7.842116 4.848267 9.889956 4.147001 4.483310 5.487874 8.435762 9.277691 9.443780 0.000000 6.925317 5.788724 8.138277 3.331336 8.714088 8.287334 6.411970 5.080771 8.269246 2.631309 6.938870 8.856314 7.322711 7.849518 8.020992 7.545070 6.584001 5.832835 5.696633 7.001424 4.617050 7.391201 5.171474 8.689651 7.472179 5.408173 8.642579 2.144318 6.025933 9.911925 1.099153 8.948098 8.236393 6.082367 6.023129 4.838221 8.471433 4.746025 9.493913 5.593201 6.207307 7.043307 9.787785 10.448301 10.611474 1.800177 0.000000 7.090583 4.580472 7.133271 2.581571 8.562622 9.688964 7.833503 4.422571 6.902877 3.215037 7.820449 9.596157 8.648696 8.507618 8.374676 8.632172 6.235784 6.700629 4.767853 6.142986 3.974519 6.778159 4.884243 9.664948 7.360017 4.344479 7.392478 2.158200 4.729470 8.633080 1.102960 9.216656 8.559674 7.099953 6.615448 5.786085 7.866841 4.783526 10.538507 4.099623 5.093318 5.667206 8.540123 9.045179 9.435427 1.780227 1.806232 0.000000 C18H17N3O10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.2066999999997 AuxInfo=1/0/N:30,31,29,18,22,23,24,15,27,28,26,17,20,21,14,16,19,25,12,11,13,9,10,8,5,6,7,1,3,4,2/E:(1,2)(5,6)(9,10)(13,14)(22,23)(26,27)(29,30)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,22.1,23.1,24.1,25.1,26.1,27.1/rA:48OOOOO1O1O1O1O1O1NN2NC3CC3C3CC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s6s7;s11s12;s1s14;s11s13;;s11;s2;s3s19;s4s19;s17s20;s17s21;s12s16;s1s5s17;s2s8;s3s9;s4s10;s26;s27;s28;s15;s15;s18;s18;s18;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2324864 0.0713200 0.0588592 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= 24310 NPrTT= 126955 LenC2= 18375 LenP2D= 54949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.14D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 323 323 323 323 323 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1609.80917345361 -1608.68845449023 1.120718963377 -1607.79036389339 0.898090596844 -1609.82866041477 -2.038296521379 -1610.54793732703 -0.719276912263 -1610.33781513490 0.210122192133 -1610.50592023728 -0.168105102384 -1610.57922324830 -0.073303011020 -1610.59870810774 -0.019484859442 -1610.60113019114 -0.002422083397 -1610.60145108870 -0.000320897556 -1610.60146335680 -0.000012268100 -1610.60150655562 -0.000043198818 -1610.60149919389 0.000007361725 -1610.60150122883 -0.000002034938 -1610.60150533144 -0.000004102616 -1610.60151548312 -0.000010151674 -1610.60151590133 -0.000000418207 -1610.60151590780 -0.000000006469 -1610.60151590827 -0.000000000474 -1610.60151590829 -0.000000000019 -1610.60151590838 -0.000000000095 -1610.60151591 22 1.603691020497e+03 -9.836987377001e+03 3.589179831405e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378346 IEndB= 378346 NGot= 402653184 MDV= 402410159 LenX= 402410159 LenY= 402291382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 7.35D+02 1.36D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 4.76D+02 6.33D+00. 144 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 2.32D+00 8.78D-02. 144 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 1.87D-03 2.27D-03. 122 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 4.03D-07 6.84D-05. 28 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 4.85D-11 9.57D-07. 3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 9.03D-15 8.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 729 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.272 -13.181 294.225 -8.308 -10.473 172.953 553.266 -31.392 607.257 -54.110 -58.058 372.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10359.300S 2017-07-30T22:49:34.000+02:00 -18.84566 -18.83923 -18.83145 -18.82778 -18.80086 -18.80021 -18.79627 -18.79262 -18.78581 -18.78110 -14.22015 -14.10340 -14.02183 -10.06768 -10.06176 -10.05485 -10.05166 -10.00888 -10.00730 -10.00589 -10.00130 -9.99871 -9.98949 -9.95762 -9.95558 -9.95204 -9.94186 -9.93917 -9.93068 -9.92947 -9.92603 -1.11190 -1.04958 -1.03951 -1.03080 -1.02692 -0.98004 -0.97815 -0.97127 -0.96237 -0.95425 -0.95213 -0.85032 -0.82192 -0.77444 -0.74852 -0.74013 -0.72008 -0.71383 -0.69670 -0.69163 -0.68017 -0.64434 -0.62588 -0.62078 -0.59171 -0.57297 -0.56431 -0.53465 -0.52368 -0.52111 -0.49831 -0.49447 -0.48332 -0.47588 -0.47009 -0.46588 -0.46535 -0.45645 -0.44976 -0.44763 -0.44257 -0.44085 -0.43637 -0.43156 -0.42887 -0.42753 -0.42360 -0.41984 -0.41813 -0.41170 -0.39717 -0.39386 -0.38705 -0.38662 -0.38494 -0.38226 -0.38115 -0.37688 -0.37167 -0.36821 -0.36130 -0.35521 -0.35050 -0.34136 -0.33770 -0.32431 -0.31568 -0.30029 -0.29200 -0.28113 -0.27514 -0.26811 -0.26334 -0.26289 -0.25877 -0.25645 -0.25374 -0.24694 -0.24428 -0.24220 -0.24149 -0.23750 -0.13893 -0.10989 -0.08761 -0.07464 -0.06848 -0.05339 -0.05186 -0.01583 -0.00391 0.00353 0.04222 0.05453 0.05850 0.06111 0.07031 0.07041 0.07878 0.08108 0.09018 0.09750 0.10134 0.10698 0.11137 0.11533 0.11845 0.12156 0.12499 0.12674 0.13096 0.13397 0.13550 0.13662 0.14581 0.15007 0.15185 0.15453 0.15701 0.15909 0.16218 0.16700 0.17227 0.17360 0.18366 0.18625 0.19309 0.19955 0.20551 0.20946 0.21350 0.21863 0.22885 0.23421 0.23616 0.24219 0.24643 0.24810 0.25023 0.25307 0.25651 0.26192 0.26447 0.26891 0.27173 0.27430 0.28474 0.28602 0.29100 0.29295 0.29818 0.30422 0.31398 0.32354 0.32790 0.32920 0.33389 0.34111 0.34385 0.34727 0.35106 0.35903 0.36029 0.36363 0.36712 0.37163 0.37798 0.37971 0.39106 0.39739 0.40372 0.41000 0.41366 0.42685 0.43013 0.43481 0.45321 0.45710 0.45906 0.46287 0.47940 0.48512 0.48873 0.49481 0.51007 0.51176 0.51840 0.52979 0.53584 0.54059 0.54300 0.55076 0.55418 0.56769 0.57714 0.58626 0.59176 0.60432 0.60616 0.61491 0.62560 0.62852 0.63661 0.64595 0.66079 0.66283 0.67644 0.68311 0.69346 0.70419 0.71312 0.71938 0.72960 0.74080 0.74698 0.75508 0.76639 0.77953 0.78964 0.80589 0.81244 0.81754 0.82358 0.83741 0.84533 0.84976 0.85767 0.87128 0.87757 0.88434 0.89075 0.90645 0.90860 0.92076 0.92694 0.93018 0.93716 0.94041 0.96837 0.97906 0.99041 0.99267 1.01641 1.01925 1.02629 1.03221 1.04265 1.04906 1.06055 1.07584 1.07740 1.08003 1.10080 1.10589 1.11365 1.12289 1.14253 1.14435 1.17562 1.20124 1.21020 1.23098 1.24437 1.26633 1.27791 1.29973 1.30022 1.33176 1.34210 1.40269 1.44642 1.48231 1.55787 1.62598 1.63812 1.65601 1.65966 1.69635 1.73341 1.73588 1.74880 1.76248 22.24822 22.33435 22.34737 22.35261 22.37623 22.41326 22.46836 22.53796 22.55217 22.57390 22.58438 22.58966 22.59166 22.59511 22.59902 22.64849 22.69509 22.76871 31.32612 31.44015 31.51477 41.45011 41.47974 41.48420 41.49606 41.50706 41.50813 41.51888 41.52850 41.53944 41.54777 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O O O O O N N N 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 -0.303783 -0.268803 -0.290144 -0.283568 -0.234374 -0.203794 -0.218589 -0.192830 -0.193743 -0.221712 -0.177060 -0.073852 0.043021 0.241195 -0.406881 0.334276 0.315184 -0.631700 0.079831 0.319473 0.362035 -0.536818 -0.431760 -0.357400 0.188760 0.273055 0.261965 0.282764 -0.742855 -0.743038 -0.752244 0.296315 0.247315 0.261355 0.245619 0.296937 0.294823 0.328733 0.292684 0.259366 0.249970 0.255471 0.252741 0.250315 0.258488 0.266830 0.252853 0.253575 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O O O O O O N N N C C C C C C C C C C C C C C C C C C -0.303783 -0.268803 -0.290144 -0.283568 -0.234374 -0.203794 -0.218589 -0.192830 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4625 18.4152 26.8396 33.6167 35.0816 43.8060 47.8826 49.4954 56.0561 58.4294 62.0302 68.1657 73.2547 80.2117 83.4895 91.9142 96.3723 105.8241 134.3155 149.0291 162.4323 186.3736 205.1911 216.3545 240.5580 244.4627 253.5685 255.2647 257.3177 268.2614 292.6513 304.4094 321.0252 356.6843 365.1479 376.1906 412.1633 424.5188 458.1314 509.1785 520.8139 530.3154 536.8524 542.3195 543.9136 549.6059 564.5509 573.4852 597.6700 610.7000 643.1508 649.9007 669.2477 693.1108 700.2578 714.4129 718.1734 732.0707 747.4829 766.5647 787.8536 796.9431 820.0795 846.0386 871.7494 878.6428 925.7580 927.4057 934.9457 948.1805 978.2954 978.7923 981.5178 991.9782 1021.6831 1038.4666 1039.6164 1042.6171 1066.5021 1110.4692 1115.3324 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