Gaussian 09 GINC-KIMIK2029 CBGUSER 000071242 EM64L-G09RevD.01 8-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 260.2053999999998 0 1 AuxInfo=1/0/N:11,8,7,20,5,18,19,14,15,4,9,21,12,16,10,17,13,6,3,2,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,19.2/rA:45ONN2CCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s7;s6;s1;s8;s2s9;s10;s13;s13;s2;s2s3;s14;s15;s18s19;s3s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2411.inp" -scrdir="/scratch/" chk=000071242.chk nprocshared=4 mem=7GB #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 000071242 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 16 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 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 6 10 12 16 17 17 21 5 6 22 23 7 24 25 9 26 8 27 28 11 29 30 12 31 13 32 33 34 35 36 37 14 15 18 38 19 39 21 40 41 20 42 20 43 44 45 1.43 1.418 1.4039 1.3527 1.3532 1.3146 1.3724 1.5321 1.5355 1.0987 1.0985 1.5301 1.0969 1.0966 1.5053 1.0983 1.5293 1.0967 1.0966 1.5204 1.0961 1.0962 1.3429 1.0865 1.5005 1.0978 1.0956 1.0945 1.0948 1.0947 1.0882 1.3905 1.3904 1.3948 1.0864 1.3949 1.0866 1.3751 1.0817 1.0819 1.3947 1.0861 1.3949 1.0861 1.0861 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 12 16 17 5 5 5 6 6 22 4 4 4 7 7 24 1 1 1 4 4 9 5 5 5 8 8 27 7 7 7 11 11 29 6 6 12 1 1 1 13 13 32 8 8 8 34 34 35 2 2 9 10 10 14 13 13 18 13 13 19 2 2 21 2 2 3 14 14 20 15 15 20 18 18 19 3 3 16 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 16 17 17 21 6 22 23 22 23 23 7 24 25 24 25 25 4 9 26 9 26 26 8 27 28 27 28 28 11 29 30 29 30 30 12 31 31 13 32 33 32 33 33 34 35 36 35 36 36 9 37 37 14 15 15 18 38 38 19 39 39 21 40 40 3 41 41 20 42 42 20 43 43 19 44 44 16 45 45 111.2112 125.4381 125.4995 109.0624 104.7533 115.5526 109.3109 109.0225 109.289 108.2021 104.9288 113.3952 109.0976 109.2521 109.1761 108.8916 106.8187 108.471 108.2805 108.1143 113.0223 107.7938 111.0244 111.2016 109.5583 109.4511 109.4951 109.8791 107.1673 111.4797 109.8869 109.8556 109.1846 109.0992 107.2336 123.1063 116.1462 120.7471 109.0561 110.2047 112.6167 109.9077 107.4495 107.5466 110.2607 110.9998 110.9874 108.0768 108.0966 108.3142 127.9314 113.6902 118.3777 119.6727 119.6849 120.6424 119.6779 120.9319 119.39 119.6736 120.9648 119.3614 104.019 123.8662 132.1148 110.9959 124.6985 124.3055 120.0017 120.0073 119.9909 120.0002 120.0047 119.995 120.0042 120.0013 119.9945 111.1694 121.2938 127.5368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 6 16 16 17 17 12 12 17 17 12 12 16 16 21 21 17 17 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 4 4 26 26 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 6 6 31 31 1 1 32 32 33 33 10 10 15 15 10 10 14 14 13 13 38 38 13 13 39 39 2 2 40 40 14 14 42 42 15 15 43 43 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 6 6 6 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 17 17 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 4 9 26 13 32 33 9 37 9 37 21 40 21 40 3 41 3 41 2 41 16 45 7 24 25 7 24 25 7 24 25 1 9 26 1 9 26 1 9 26 8 27 28 8 27 28 8 27 28 12 31 12 31 12 31 11 29 30 11 29 30 11 29 30 34 35 36 34 35 36 34 35 36 2 37 2 37 14 15 14 15 14 15 18 38 18 38 19 39 19 39 20 42 20 42 20 43 20 43 3 45 3 45 19 44 19 44 18 44 18 44 -177.0051 59.9982 -60.3729 179.9998 59.2698 -60.8183 179.7778 0.1143 -0.2003 -179.8638 179.9993 0.025 -0.0196 -179.9939 179.9689 -0.0187 -0.0122 -179.9998 0.0384 -179.974 -0.0517 179.9844 -176.9076 -55.0011 61.4388 59.3469 -178.7466 -62.3067 -54.83 67.0766 -176.4836 177.2387 -62.6775 60.4003 -59.0043 61.0795 -175.8427 54.7239 174.8077 -62.1144 -176.3193 -55.1424 62.0938 61.818 -177.0052 -59.7689 -54.4643 66.7125 -176.0512 -116.0099 63.7576 123.7973 -56.4352 2.5292 -177.7033 -178.7156 60.0944 -57.6546 60.0705 -61.1194 -178.8684 -57.3787 -178.5686 63.6824 -179.9617 60.3038 -60.2104 -58.3634 -178.0979 61.3879 58.537 -61.1976 178.2882 -179.6293 0.0205 0.6136 -179.7366 -89.9798 89.9944 30.9319 -149.0939 147.6719 -32.3539 179.9829 0.1179 0.0089 -179.8561 -179.9828 -0.1467 -0.0089 179.8272 -0.0047 -179.9597 179.8624 -0.0926 0.0046 179.9551 -179.8342 0.1163 0.0443 -179.9946 -179.9845 -0.0233 0.0005 -179.9755 179.9556 -0.0205 -0.0005 179.9755 -179.9509 0.0251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 12551 LenP2D= 38461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 9.84D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 221 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00108 0.00192 0.00298 0.00353 0.00379 0.00419 0.00473 0.00544 0.01108 0.01659 0.01791 0.01975 0.02101 0.02156 0.02158 0.02165 0.02185 0.02190 0.02232 0.02294 0.02326 0.02376 0.02468 0.02547 0.02852 0.03390 0.03486 0.03510 0.03549 0.04346 0.04651 0.04802 0.04817 0.04849 0.04895 0.05439 0.05547 0.05597 0.05627 0.06481 0.06854 0.07956 0.08331 0.08372 0.08446 0.08463 0.11005 0.12078 0.12239 0.12264 0.12317 0.12432 0.14785 0.15233 0.15535 0.15839 0.15982 0.15996 0.16001 0.16002 0.16023 0.16038 0.16062 0.16117 0.16229 0.17015 0.19264 0.20786 0.21039 0.21587 0.21854 0.21942 0.21963 0.22061 0.22183 0.22321 0.22709 0.23079 0.24230 0.25130 0.26316 0.27011 0.28620 0.29319 0.29430 0.29633 0.29792 0.30713 0.31189 0.32013 0.33762 0.33814 0.33909 0.34031 0.34047 0.34053 0.34089 0.34108 0.34113 0.34270 0.34282 0.34317 0.34383 0.34677 0.35045 0.35206 0.35246 0.35265 0.35273 0.35302 0.35704 0.35886 0.36085 0.36633 0.38400 0.39852 0.41887 0.42703 0.43012 0.43344 0.44960 0.46221 0.46417 0.46873 0.47957 0.49224 0.50534 0.59274 RFO step: Lambda=-1.15882894D-08. 1 2 0.00098592 0.00000057 0.00000039 0.00000001 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 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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.80559 2.77100 2.68337 2.66739 2.65327 2.53966 2.66495 2.91865 2.91223 2.09373 2.09236 2.91997 2.09901 2.09501 2.85883 2.10908 2.92082 2.09787 2.09774 2.91765 2.09610 2.09646 2.56578 2.07557 2.87236 2.10800 2.09878 2.08906 2.09082 2.09077 2.07212 2.67453 2.67987 2.67254 2.06630 2.66844 2.07483 2.62911 2.05435 2.05249 2.67124 2.07142 2.67386 2.07102 2.07088 2.05427 1.98391 2.17791 2.24948 1.85580 1.84023 1.98279 1.92284 1.91936 1.89605 1.87516 1.86325 1.96542 1.91052 1.91683 1.90431 1.90807 1.85538 1.83246 1.93143 1.90022 1.97478 1.91232 1.91032 1.97551 1.90866 1.90928 1.90571 1.90690 1.85383 1.97142 1.90539 1.90564 1.91165 1.91166 1.85440 2.14377 2.01477 2.12454 1.90991 1.90557 1.92909 1.92205 1.92493 1.87197 1.94587 1.93739 1.93764 1.88140 1.88074 1.87801 2.20289 1.97970 2.10056 2.12165 2.08090 2.08050 2.09823 2.07322 2.11168 2.10429 2.09124 2.08765 1.85153 2.12509 2.30657 1.94996 2.14969 2.18354 2.10161 2.08855 2.09303 2.09558 2.09172 2.09587 2.08614 2.09950 2.09754 1.92727 2.11329 2.24262 -2.97072 1.17609 -0.92419 3.02115 0.91632 -1.13883 3.13030 -0.00196 -0.01216 3.13877 3.14088 -0.00208 -0.00001 3.14022 -3.14057 -0.00095 0.00028 3.13990 -0.00043 -3.14000 0.00042 -3.14099 -3.11344 -0.99190 1.03892 1.03793 -3.12372 -1.09290 -1.01119 1.11034 3.14116 3.02345 -1.15170 0.98520 -1.11314 0.99489 3.13179 0.89645 3.00448 -1.14181 -3.13813 -1.00933 1.01427 1.02000 -3.13439 -1.11079 -1.00236 1.12644 -3.13314 -2.06083 1.06599 2.17143 -0.98494 0.03342 -3.12295 -3.13990 1.01200 -1.00842 1.01283 -1.11845 -3.13888 -1.00778 -3.13907 1.12369 3.13754 1.03967 -1.04844 -1.01788 -3.11575 1.07933 1.00944 -1.08843 3.10665 -3.14126 -0.00959 0.01603 -3.13549 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0.00008 -0.00007 0.00001 -0.00007 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00000 -0.00005 0.00005 -0.00001 0.00005 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00011 0.00001 0.00003 -0.00074 -0.00082 -0.00074 0.00120 0.00121 0.00112 0.00113 -0.00007 -0.00003 0.00000 0.00004 0.00004 0.00025 -0.00003 0.00018 0.00005 -0.00016 -0.00005 -0.00002 0.00031 0.00031 0.00029 0.00028 0.00028 0.00026 0.00029 0.00029 0.00028 0.00036 0.00035 0.00045 0.00032 0.00031 0.00041 0.00037 0.00036 0.00046 0.00049 0.00050 0.00051 0.00050 0.00051 0.00052 0.00049 0.00050 0.00050 0.00006 -0.00008 0.00003 -0.00011 -0.00003 -0.00016 0.00022 0.00021 0.00020 0.00020 0.00019 0.00018 0.00020 0.00018 0.00017 0.00039 0.00039 0.00038 0.00040 0.00040 0.00039 0.00039 0.00039 0.00038 0.00001 0.00000 0.00016 0.00014 -0.00047 -0.00055 -0.00039 -0.00047 -0.00049 -0.00058 -0.00008 -0.00009 0.00001 -0.00001 0.00007 0.00012 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00004 0.00003 -0.00001 -0.00002 0.00004 0.00000 -0.00002 -0.00005 0.00004 0.00007 0.00002 0.00004 -0.00005 -0.00008 -0.00005 -0.00007 2.80580 2.77102 2.68339 2.66736 2.65323 2.53970 2.66492 2.91869 2.91217 2.09373 2.09236 2.91996 2.09901 2.09501 2.85874 2.10908 2.92082 2.09787 2.09774 2.91766 2.09610 2.09646 2.56578 2.07557 2.87231 2.10803 2.09880 2.08907 2.09082 2.09078 2.07211 2.67447 2.67992 2.67258 2.06632 2.66839 2.07483 2.62910 2.05435 2.05248 2.67120 2.07142 2.67389 2.07102 2.07088 2.05427 1.98381 2.17792 2.24944 1.85582 1.84022 1.98278 1.92278 1.91936 1.89612 1.87515 1.86327 1.96539 1.91052 1.91683 1.90433 1.90811 1.85537 1.83246 1.93136 1.90016 1.97489 1.91228 1.91036 1.97554 1.90867 1.90925 1.90569 1.90689 1.85384 1.97140 1.90541 1.90566 1.91166 1.91164 1.85439 2.14375 2.01479 2.12455 1.90992 1.90561 1.92912 1.92209 1.92491 1.87187 1.94587 1.93738 1.93763 1.88140 1.88074 1.87803 2.20286 1.97970 2.10059 2.12173 2.08082 2.08050 2.09822 2.07330 2.11161 2.10429 2.09117 2.08771 1.85152 2.12510 2.30656 1.94994 2.14972 2.18352 2.10161 2.08850 2.09308 2.09556 2.09178 2.09583 2.08615 2.09953 2.09750 1.92727 2.11331 2.24261 -2.97061 1.17610 -0.92416 3.02041 0.91550 -1.13957 3.13150 -0.00075 -0.01104 3.13990 3.14081 -0.00210 -0.00001 3.14026 -3.14053 -0.00070 0.00025 3.14008 -0.00038 -3.14016 0.00037 -3.14101 -3.11313 -0.99160 1.03921 1.03820 -3.12345 -1.09264 -1.01090 1.11064 3.14144 3.02381 -1.15135 0.98565 -1.11282 0.99520 3.13220 0.89682 3.00484 -1.14134 -3.13763 -1.00883 1.01478 1.02050 -3.13388 -1.11027 -1.00187 1.12694 -3.13264 -2.06077 1.06591 2.17146 -0.98505 0.03339 -3.12311 -3.13968 1.01221 -1.00822 1.01303 -1.11826 -3.13870 -1.00759 -3.13888 1.12386 3.13793 1.04006 -1.04806 -1.01748 -3.11535 1.07972 1.00983 -1.08804 3.10703 -3.14125 -0.00959 0.01618 -3.13535 -0.24073 2.91856 1.85411 -1.26979 -2.36647 0.79282 -3.11966 0.03289 0.00424 -3.12640 3.11557 -0.02976 -0.00875 3.12910 0.00273 -3.13725 3.13313 -0.00685 0.00628 3.14126 -3.13158 0.00339 -0.00022 3.14114 -3.14030 0.00106 -0.00525 3.14146 3.13473 -0.00175 0.00076 3.13724 -3.13420 0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000005 0.005896 0.000986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.883414e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 6 10 12 16 17 17 21 5 6 22 23 7 24 25 9 26 8 27 28 11 29 30 12 31 13 32 33 34 35 36 37 14 15 18 38 19 39 21 40 41 20 42 20 43 44 45 1.4847 1.4663 1.42 1.4115 1.4041 1.3439 1.4102 1.5445 1.5411 1.108 1.1072 1.5452 1.1107 1.1086 1.5128 1.1161 1.5456 1.1101 1.1101 1.544 1.1092 1.1094 1.3578 1.0983 1.52 1.1155 1.1106 1.1055 1.1064 1.1064 1.0965 1.4153 1.4181 1.4142 1.0934 1.4121 1.098 1.3913 1.0871 1.0861 1.4136 1.0961 1.4149 1.0959 1.0959 1.0871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 12 12 16 17 5 5 5 6 6 22 4 4 4 7 7 24 1 1 1 4 4 9 5 5 5 8 8 27 7 7 7 11 11 29 6 6 12 1 1 1 13 13 32 8 8 8 34 34 35 2 2 9 10 10 14 13 13 18 13 13 19 2 2 21 2 2 3 14 14 20 15 15 20 18 18 19 3 3 16 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 16 17 17 21 6 22 23 22 23 23 7 24 25 24 25 25 4 9 26 9 26 26 8 27 28 27 28 28 11 29 30 29 30 30 12 31 31 13 32 33 32 33 33 34 35 36 35 36 36 9 37 37 14 15 15 18 38 38 19 39 39 21 40 40 3 41 41 20 42 42 20 43 43 19 44 44 16 45 45 113.6699 124.7849 128.8855 106.3296 105.4373 113.6055 110.1708 109.9715 108.6358 107.4385 106.7565 112.6105 109.465 109.8261 109.1092 109.3246 106.3057 104.9921 110.6628 108.8749 113.1463 109.5678 109.4531 113.1883 109.3582 109.3938 109.189 109.2573 106.2164 112.9539 109.171 109.1852 109.5294 109.5301 106.249 122.8289 115.4381 121.7275 109.4299 109.1811 110.5289 110.1255 110.2905 107.2557 111.4901 111.0041 111.0185 107.7961 107.7584 107.6022 126.2161 113.4285 120.3532 121.5616 119.227 119.2037 120.2196 118.7868 120.9906 120.5668 119.8193 119.6136 106.0846 121.7588 132.1565 111.7242 123.1679 125.1078 120.4133 119.6649 119.9217 120.0676 119.847 120.0843 119.527 120.2924 120.18 110.4242 121.0829 128.4929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 6 16 16 17 17 12 12 17 17 12 12 16 16 21 21 17 17 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 1 1 4 4 26 26 5 5 5 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 6 6 31 31 1 1 32 32 33 33 10 10 15 15 10 10 14 14 13 13 38 38 13 13 39 39 2 2 40 40 14 14 42 42 15 15 43 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 6 6 6 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 17 17 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 4 9 26 13 32 33 9 37 9 37 21 40 21 40 3 41 3 41 2 41 16 45 7 24 25 7 24 25 7 24 25 1 9 26 1 9 26 1 9 26 8 27 28 8 27 28 8 27 28 12 31 12 31 12 31 11 29 30 11 29 30 11 29 30 34 35 36 34 35 36 34 35 36 2 37 2 37 14 15 14 15 14 15 18 38 18 38 19 39 19 39 20 42 20 42 20 43 20 43 3 45 3 45 19 44 19 44 18 44 18 -170.2095 67.3853 -52.9523 173.099 52.5011 -65.25 179.3531 -0.1123 -0.6965 179.8381 179.9593 -0.1189 -0.0005 179.9213 -179.9414 -0.0544 0.0162 179.9031 -0.0245 -179.9088 0.024 -179.9654 -178.387 -56.8319 59.5255 59.4689 -178.9761 -62.6187 -57.9371 63.6179 179.9753 173.231 -65.9875 56.4475 -63.7784 57.0031 179.4382 51.3626 172.1441 -65.4209 -179.8014 -57.8301 58.1136 58.4416 -179.5871 -63.6434 -57.431 64.5403 -179.516 -118.0767 61.0765 124.414 -56.4328 1.915 -178.9318 -179.903 57.9835 -57.7784 58.0311 -64.0824 -179.8444 -57.7418 -179.8553 64.3828 179.7677 59.5686 -60.0711 -58.3201 -178.5192 61.8411 57.8368 -62.3623 177.998 -179.9808 -0.5493 0.9183 -179.6502 -13.7658 167.2528 106.2551 -72.7263 -135.5603 45.4583 -178.7389 1.8895 0.2427 -179.1289 178.5051 -1.7123 -0.5005 179.282 0.1576 -179.7514 179.5152 -0.3938 0.3577 179.9788 -179.4253 0.1958 -0.0144 179.974 -179.9248 0.0637 -0.3031 179.9885 179.6056 -0.1027 0.0464 179.7551 -179.5737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 AuxInfo=1/0/N:11,8,7,20,5,18,19,14,15,4,9,21,12,16,10,17,13,6,3,2,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,19.2/rA:45ONN2CCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s7;s6;s1;s8;s2s9;s10;s13;s13;s2;s2s3;s14;s15;s18s19;s3s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.645801 0.000000 6.445639 2.198638 0.000000 2.407066 4.841674 6.615515 0.000000 3.809805 4.906933 6.606122 1.532080 0.000000 1.429980 3.844170 5.790022 1.535509 2.595097 0.000000 4.962613 6.312694 7.832887 2.559310 1.530085 3.953132 0.000000 6.290053 6.780884 8.140235 3.905851 2.524368 5.119429 1.529305 0.000000 2.379345 2.468169 4.297396 2.536098 3.135073 1.505335 4.558307 5.483329 0.000000 1.417962 4.458866 6.225691 3.690009 4.938227 2.350043 6.229076 7.460701 2.781015 0.000000 7.483185 8.252299 9.509380 5.079203 3.877988 6.434823 2.520592 1.520443 6.882611 8.738607 0.000000 3.416194 1.403858 3.547455 3.618397 3.845523 2.505509 5.336864 5.996453 1.342873 3.380688 7.480749 0.000000 2.377242 5.752955 7.301666 4.779100 6.176046 3.667640 7.326207 8.665217 4.142409 1.500458 9.844732 4.804004 0.000000 3.207259 6.902601 8.573346 5.463612 6.859293 4.478168 7.920127 9.288553 5.238327 2.500081 10.401622 5.855961 1.390460 0.000000 3.207501 6.050511 7.240108 5.497463 6.913100 4.478420 8.012053 9.361972 4.632575 2.500183 10.508676 5.337444 1.390400 2.416052 0.000000 5.773456 1.352717 2.266596 5.985467 5.893706 4.951073 7.296821 7.585958 3.708571 5.413889 9.074959 2.450073 6.690792 7.753358 7.038363 0.000000 5.175811 1.353214 1.314560 5.338386 5.447446 4.518311 6.710807 7.175401 3.015453 5.076844 8.560636 2.451189 6.204878 7.482123 6.215467 2.203795 0.000000 4.430452 8.117329 9.643343 6.662001 8.111447 5.777775 9.083446 10.501867 6.493139 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7.030389 7.928982 1.742270 0.000000 4.094042 4.977047 6.845392 2.156441 1.096935 2.804580 2.155701 2.771565 3.444255 5.050318 4.168702 3.858953 6.363796 6.922751 7.263501 5.778233 5.750378 8.235179 8.523665 8.954391 6.849097 3.062752 2.524349 0.000000 4.153371 4.203782 5.709958 2.158169 1.096588 2.855270 2.151787 2.708256 2.824845 5.147949 4.138227 3.378322 6.456572 7.310008 7.057185 5.186663 4.615870 8.573817 8.359380 9.040517 5.993423 2.498618 3.060454 1.761211 0.000000 2.056152 4.037815 6.159486 2.143555 2.826165 1.098315 4.222072 5.248227 2.158389 2.586827 6.604126 2.635153 3.962677 4.539781 4.999640 4.919066 4.974375 5.911388 6.271500 6.656171 6.119069 3.053416 2.462665 2.592022 3.210332 0.000000 5.068419 6.553590 7.881251 2.768045 2.160451 4.233456 1.096742 2.158959 4.723429 6.402302 2.761091 5.660161 7.382477 8.056123 7.901071 7.646739 6.745064 9.133282 8.996873 9.562283 8.369744 2.556197 3.032007 3.062118 2.523784 4.744190 0.000000 5.081160 7.063527 8.723784 2.820200 2.159012 4.237540 1.096650 2.163787 5.136551 6.375528 2.745653 5.958076 7.367478 7.777947 8.154724 8.037080 7.560139 8.895180 9.226476 9.562357 8.978382 3.175841 2.572099 2.480232 3.057826 4.374717 1.765077 0.000000 6.483924 6.300403 7.433585 4.178642 2.767819 5.249071 2.163495 1.096126 5.305228 7.585728 2.146758 5.716942 8.842919 9.604524 9.435511 7.071998 6.563647 10.835258 10.685802 11.330111 7.708125 4.340877 4.714454 3.135567 2.495278 5.472619 2.499315 3.070403 0.000000 6.481492 6.797221 8.291005 4.202836 2.747938 5.234393 2.163163 1.096216 5.652972 7.546630 2.145731 5.981915 8.818142 9.362299 9.637885 7.456533 7.370125 10.627865 10.871464 11.323340 8.330403 4.727306 4.428598 2.541807 3.009220 5.133757 3.066867 2.521372 1.764985 0.000000 2.746180 2.766776 4.103778 2.846854 3.501755 2.210851 4.729073 5.681444 1.086470 3.251345 6.986300 2.115549 4.378008 5.599787 4.560308 4.114362 2.793803 6.731042 5.894661 6.855752 4.726113 2.666630 3.825832 4.079170 3.052623 3.107396 4.645206 5.401159 5.395625 6.039463 0.000000 2.071443 4.602726 6.543560 3.998567 5.074544 2.606091 6.417940 7.560235 3.175527 1.097753 8.877420 3.460289 2.139661 2.636763 3.351407 5.356728 5.463077 4.005909 4.508525 4.767993 6.476265 4.547185 4.120823 4.946336 5.356631 2.355998 6.765535 6.487821 7.747750 7.487222 3.909888 0.000000 2.099001 3.655726 5.258519 4.077931 5.178131 2.653134 6.549818 7.677598 2.440864 1.095598 9.019500 2.824573 2.106562 3.320075 2.599339 4.605872 4.172142 4.471229 3.965623 4.726860 5.463009 4.274003 4.550763 5.341253 5.155036 3.001860 6.677709 6.863609 7.646840 7.790058 2.794331 1.769344 0.000000 8.401215 8.731125 9.881455 5.998455 4.677658 7.270963 3.471379 2.159186 7.606678 9.605379 1.094457 8.068476 10.774243 11.353446 11.447835 9.440598 9.036137 12.529929 12.615574 13.119586 10.107444 6.167205 6.168426 4.846127 4.794758 7.378250 3.760916 3.752179 2.473227 2.473080 7.730624 9.697922 9.830263 0.000000 7.597314 8.857161 10.272007 5.250128 4.192795 6.643409 2.782662 2.168703 7.305444 8.875631 1.094764 7.955923 9.911188 10.329045 10.656070 9.691966 9.261400 11.433646 11.729952 12.090409 10.510845 5.459181 5.126276 4.362643 4.695950 6.727370 3.129977 2.555337 3.065571 2.501394 7.488063 8.955994 9.280437 1.771979 0.000000 7.598660 8.480535 9.590379 5.229841 4.205577 6.654660 2.781694 2.168474 7.038330 8.908614 1.094667 7.758056 9.932606 10.549415 10.471535 9.398793 8.630536 11.626665 11.556106 12.095654 10.023277 5.125128 5.375296 4.735281 4.382741 6.990666 2.570913 3.099390 2.503631 3.064707 6.976094 9.175826 9.159644 1.772122 1.774809 0.000000 3.653942 2.093446 4.282008 3.870667 3.996976 2.699387 5.517424 6.112138 2.091999 3.494141 7.619745 1.088171 4.961004 5.815983 5.719471 2.627537 3.361954 7.163432 7.085365 7.713773 3.925610 4.535577 4.594491 3.708436 3.712720 2.363299 6.024559 6.014125 5.950975 5.907591 3.067766 3.224636 3.136034 8.172256 8.002960 8.035835 0.000000 3.304515 7.015159 8.861760 5.324403 6.617483 4.377559 7.667060 8.986191 5.325761 2.717259 10.095508 5.861892 2.160263 1.086439 3.404671 7.791580 7.758503 2.147854 3.876089 3.396238 8.872276 5.741918 4.968053 6.528842 7.168325 4.197433 7.936032 7.430517 9.385253 8.951133 5.862533 2.452120 3.671473 11.022670 9.949499 10.343114 5.638406 0.000000 3.305346 5.434409 6.397851 5.386494 6.716952 4.378490 7.835803 9.121349 4.207521 2.718074 10.291560 4.900599 2.160654 3.405011 1.086561 6.469433 5.408643 3.876283 2.147726 3.396334 6.971323 5.119928 5.736811 7.159186 6.701562 5.044649 7.653084 8.119325 9.074600 9.458798 3.941451 3.694700 2.423611 11.195675 10.546901 10.201108 5.460171 4.309701 0.000000 5.992325 2.151868 3.327932 6.216370 6.066387 5.133214 7.495977 7.737739 4.122291 5.558855 9.245976 2.780336 6.869130 7.787569 7.389379 1.081653 3.238464 9.041308 8.700772 9.448443 2.248504 6.752608 7.036787 5.754712 5.480508 4.864922 7.983219 8.146445 7.318306 7.458136 4.745308 5.284612 4.874709 9.581163 9.789305 9.683807 2.506100 7.692364 6.957253 0.000000 4.847125 2.160672 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9.628324 9.412650 9.116655 3.149790 2.578643 2.531556 3.095655 4.421663 1.775668 0.000000 6.562837 6.381247 7.653639 4.243499 2.806967 5.288665 2.178377 1.109208 5.387200 7.758022 2.181540 5.765788 8.992743 9.079841 10.262591 7.149347 6.763816 10.401629 11.447975 11.514992 7.861005 4.447977 4.784485 3.135618 2.574665 5.462964 2.532054 3.093860 0.000000 6.509597 6.988872 8.617859 4.244828 2.805656 5.275589 2.178701 1.109397 5.770849 7.646177 2.181689 6.115179 8.834389 8.869488 10.116716 7.679933 7.661869 10.164323 11.267715 11.293318 8.620658 4.794365 4.447808 2.578094 3.122040 5.150541 3.093588 2.535396 1.774754 0.000000 2.805940 2.782409 4.220339 2.854398 3.545002 2.218659 4.752114 5.804783 1.098344 3.482424 7.094160 2.149025 4.680302 5.248994 5.641819 4.189146 2.878223 6.556949 6.877027 7.277032 4.843284 2.621654 3.822428 4.164928 3.115198 3.119399 4.630192 5.394151 5.547011 6.197246 0.000000 2.114090 4.864491 6.892736 4.006068 5.073262 2.667261 6.414036 7.589311 3.350104 1.115507 8.920764 3.683041 2.172908 3.201931 2.932459 5.673094 5.785552 4.424521 4.233166 4.844051 6.824818 4.583266 4.040866 4.921594 5.390687 2.380401 6.801018 6.438425 7.802539 7.487254 4.077881 0.000000 2.127412 4.022489 5.701328 4.191746 5.344394 2.785346 6.705690 7.919330 2.737235 1.110629 9.257623 3.164030 2.171333 3.366637 2.748733 5.001760 4.599048 4.552539 4.118532 4.858846 5.897929 4.391635 4.558841 5.500902 5.379920 3.087529 6.847382 6.945855 7.939004 8.022624 3.085560 1.792447 0.000000 8.480626 8.894174 10.164900 6.087016 4.777779 7.356413 3.538780 2.203732 7.734363 9.763408 1.105485 8.197992 10.856639 10.712537 12.200984 9.626016 9.288129 11.930957 13.282516 13.162983 10.353747 6.274579 6.260711 4.934963 4.932674 7.452514 3.819632 3.817181 2.530342 2.527401 7.892588 9.760800 10.115574 0.000000 7.618738 8.989273 10.498880 5.302560 4.280899 6.706562 2.841082 2.198302 7.392756 8.954878 1.106414 8.068627 9.879798 9.557570 11.266201 9.874942 9.454689 10.684685 12.235863 11.975313 10.733147 5.506854 5.192341 4.467418 4.809399 6.822451 3.163347 2.613709 3.108185 2.549652 7.572869 8.973701 9.469284 1.787148 0.000000 7.669405 8.523403 9.718471 5.306146 4.284746 6.720673 2.845213 2.198466 7.098382 9.055496 1.106390 7.807109 10.027656 9.760284 11.403088 9.465514 8.739398 10.918452 12.408496 12.191950 10.129014 5.211788 5.490573 4.814513 4.473177 7.065653 2.619598 3.166778 2.546340 3.108366 7.050804 9.243701 9.402034 1.786700 1.785670 0.000000 3.795461 2.111123 4.366996 3.929818 4.011095 2.751289 5.542499 6.175827 2.133190 3.766339 7.707059 1.096516 5.271844 6.245255 5.963321 2.665631 3.449512 7.601010 7.370501 8.095172 3.989807 4.561183 4.666808 3.767143 3.655011 2.379128 6.021917 6.087495 5.950617 6.013583 3.119824 3.461162 3.440869 8.281828 8.134856 8.089215 0.000000 2.371632 7.050621 8.791961 4.043058 5.550244 3.742483 6.283213 7.785404 4.796521 2.758321 8.708678 5.876166 2.165438 1.093438 3.429239 8.233651 7.508668 2.188189 3.920186 3.449842 9.183421 4.045316 3.566688 5.857318 6.167134 4.198851 6.287414 5.993122 8.230940 8.009058 4.901454 3.391304 3.650734 9.749396 8.542552 8.758475 6.097469 0.000000 4.133182 6.242475 7.665923 6.477307 7.723965 5.150750 9.029200 10.297292 5.324447 2.732180 11.595493 5.560097 2.182911 3.440092 1.097951 6.918189 6.786711 3.916996 2.175248 3.441329 7.730674 6.698435 6.548048 7.750767 7.894445 5.203218 9.204137 9.085223 10.421560 10.315539 5.638935 2.945482 2.596390 12.483785 11.676335 11.774984 5.592461 4.335854 0.000000 6.137073 2.188506 3.369566 6.272848 6.093500 5.181894 7.521489 7.821970 4.160251 5.863508 9.342105 2.804266 7.267674 8.417881 7.630260 1.087115 3.289084 9.697120 9.021378 9.971067 2.268840 6.760140 7.110141 5.846055 5.433685 4.883866 7.950929 8.232929 7.320727 7.621869 4.795306 5.568126 5.217784 9.713184 9.944923 9.714151 2.507941 8.414807 6.973718 0.000000 5.012051 2.195371 2.159815 5.086324 5.368109 4.423337 6.490192 7.196157 2.954626 5.278382 8.469078 2.896328 6.416023 7.198085 7.028272 3.295637 1.086129 8.397990 8.254959 8.877629 3.247636 4.799840 6.122712 5.924459 4.559815 5.085081 6.286244 7.335513 6.609801 7.612080 2.356637 5.810527 4.483048 9.088035 9.161114 8.343712 3.947702 7.036986 6.742108 4.286303 0.000000 4.802004 9.269462 10.845136 6.531302 8.031773 6.233094 8.630027 10.148769 7.176308 4.736365 10.930973 8.194442 3.443348 2.176266 3.915217 10.407333 9.626889 1.096147 3.438147 2.178415 11.283219 6.426391 5.967745 8.328163 8.668904 6.624611 8.553112 8.217845 10.653929 10.387860 7.180013 5.303301 5.487002 12.000186 10.649297 10.917459 8.405884 2.519823 5.013112 10.592205 9.107064 0.000000 5.867512 8.654875 9.939085 8.254800 9.653203 7.157349 10.787459 12.174144 7.527414 4.710330 13.338482 7.955799 3.448383 3.922782 2.176104 9.383286 9.061018 3.438826 1.095938 2.181238 10.118756 8.349200 8.103896 9.742346 9.961441 7.290300 10.872743 10.678459 12.414868 12.244651 7.692387 5.016304 4.836991 14.302934 13.289513 13.452718 8.030536 5.016065 2.500066 9.468767 8.869439 4.346641 0.000000 6.126948 9.931025 11.335025 8.286114 9.788503 7.586321 10.632590 12.121775 8.272044 5.457561 13.064376 9.034807 3.938049 3.447548 3.442808 10.887599 10.278898 2.182156 2.182202 1.095863 11.681172 8.251318 7.885794 9.988350 10.289429 7.856532 10.613063 10.330057 12.523818 12.285464 8.320842 5.916934 5.933674 14.104223 12.859717 13.095344 9.186959 4.358248 4.346341 11.032222 9.881089 2.513106 2.515223 0.000000 7.991413 3.304199 2.180232 8.114320 7.934862 7.151858 9.211254 9.423296 5.779711 7.752398 10.832876 4.643097 9.027288 10.181311 9.251373 2.236075 3.222138 11.385693 10.562944 11.565022 1.087073 8.285778 9.104050 7.968473 7.036278 7.185219 9.383292 10.095851 8.679679 9.441343 5.929220 7.752526 6.861033 11.131885 11.613513 10.998562 4.901680 10.223631 8.529354 2.797863 4.237237 12.286734 10.899445 12.578326 0.000000 0.2399777 0.1460182 0.0942523 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= 241 242 243 243 243 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 12377 LenP2D= 37785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.08D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 238 239 240 240 241 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -883.381596147877 -883.477329252624 -0.095733104747 -883.704438194514 -0.227108941890 -883.192152427732 0.512285766782 -883.723304056097 -0.531151628365 -883.778317941348 -0.055013885251 -883.778668987431 -0.000351046082 -883.778693747428 -0.000024759997 -883.778699739639 -0.000005992211 -883.778644482615 0.000055257024 -883.778644681204 -0.000000198589 -883.778644675803 0.000000005401 -883.778644812284 -0.000000136481 -883.778644818039 -0.000000005755 -883.778644818295 -0.000000000256 -883.778644818352 -0.000000000057 -883.778644818 16 8.808195676758e+02 -5.123711312915e+03 1.824729537742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.91970721e-02 -8.28164333e-01 -1.16556167e+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 8 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 1 1 1 1 1 1 1 -0.006231880 -0.026137893 0.019378743 -0.018604053 -0.056648439 -0.004273935 0.007839181 0.027246701 0.023913426 -0.004023879 -0.004682435 0.004833817 -0.006378188 0.003654082 0.000495400 0.023836993 0.001331517 0.003091885 -0.001023108 0.007699282 -0.003820835 -0.002316563 -0.004392355 0.001845938 0.009824962 -0.002583126 0.002983694 -0.026773729 0.014162464 -0.005700110 0.006273691 -0.001280269 -0.000267293 0.000570434 -0.004585515 -0.015866447 0.019980727 0.002044374 -0.008290763 -0.005737523 -0.007007414 -0.008309153 -0.002299894 0.005857938 0.010660270 0.007855111 0.021637868 -0.028405042 -0.005624321 -0.013370468 0.038027504 -0.006821861 -0.007688636 -0.007701846 -0.003823729 0.004636519 0.010969463 -0.012330517 -0.002509239 0.003520910 0.012018020 0.034795465 -0.016256160 -0.001527582 0.002203762 0.006630144 -0.004218211 -0.004378743 -0.003900964 0.002229232 0.001141953 -0.008379792 0.003639431 0.006814610 0.001720320 0.004249731 0.004316486 -0.012436089 -0.001225457 -0.001742195 0.007792664 -0.002297799 -0.007381793 -0.002460987 0.001636786 0.007463154 0.002306576 0.000316652 0.002717430 -0.007688163 -0.001316491 -0.001960157 0.008394866 0.002440781 0.000716487 -0.011006136 0.006626248 0.007228461 0.002312919 0.007916529 -0.001771751 -0.000229565 -0.001840067 -0.006599012 -0.002439739 -0.000423179 -0.002002073 0.007026906 0.000592033 0.000615597 -0.006448824 0.004327732 -0.001678052 -0.005160310 0.005403729 0.003610149 0.002432419 -0.000205580 -0.000920623 -0.002373859 -0.000872654 -0.002993540 0.000780350 -0.004146740 -0.003783378 -0.003832449 -0.002703887 0.002565894 0.005631936 -0.006453642 -0.001157400 0.001723185 0.001642533 0.004794311 -0.001224873 0.056648439 0.010748136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.802001384714 -883.802027710513 -0.000026325799 -883.802027846976 -0.000000136463 -883.802027892320 -0.000000045344 -883.802027918698 -0.000000026378 -883.802027918989 -0.000000000291 -883.802027919095 -0.000000000106 -883.802027919100 -0.000000000005 -883.802027919 8 8.792525878760e+02 -5.057576198075e+03 1.792715883057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 -18.768924 -14.078777 -13.995472 -9.966597 -9.965232 -9.958218 -9.949727 -9.942195 -9.923697 -9.922631 -9.914271 -9.904334 -9.903822 -9.902347 -9.902037 -9.898343 -9.897351 -9.895513 -9.891077 -9.890885 -9.881277 -0.949529 -0.938002 -0.830361 -0.774657 -0.746255 -0.722173 -0.702315 -0.686987 -0.678903 -0.669908 -0.644314 -0.607297 -0.601712 -0.563331 -0.550577 -0.541670 -0.526674 -0.520821 -0.516090 -0.514133 -0.493372 -0.458998 -0.443184 -0.440791 -0.421101 -0.411401 -0.408754 -0.405675 -0.404181 -0.397273 -0.390254 -0.385189 -0.375541 -0.374198 -0.372459 -0.368017 -0.354191 -0.353092 -0.345371 -0.322717 -0.313388 -0.311989 -0.302038 -0.298718 -0.297212 -0.290432 -0.286603 -0.279783 -0.277772 -0.269778 -0.230221 -0.224456 -0.220378 -0.219228 -0.212203 -0.208896 -0.070547 -0.035814 -0.032020 -0.000303 0.011019 0.061668 0.062734 0.081594 0.082806 0.089505 0.093101 0.097729 0.099742 0.102564 0.105131 0.108156 0.126765 0.128021 0.130553 0.131413 0.136634 0.140319 0.146403 0.147233 0.155377 0.158829 0.164493 0.171863 0.174794 0.176161 0.178113 0.180736 0.183092 0.190124 0.194417 0.197392 0.210243 0.214825 0.217834 0.228620 0.230127 0.237034 0.237611 0.243350 0.248165 0.255477 0.261917 0.263256 0.272043 0.275399 0.281542 0.288834 0.292196 0.298160 0.303316 0.305617 0.310975 0.316251 0.322096 0.329729 0.335900 0.337609 0.338323 0.340418 0.346797 0.349827 0.361042 0.363460 0.367691 0.367970 0.375244 0.383475 0.389660 0.394144 0.397499 0.406946 0.408839 0.414440 0.419841 0.424915 0.428075 0.438642 0.442311 0.456001 0.467110 0.473861 0.477774 0.479736 0.491689 0.496855 0.502799 0.505725 0.520819 0.526542 0.539094 0.557849 0.560695 0.575855 0.607671 0.609084 0.613112 0.619212 0.630975 0.637123 0.651938 0.660322 0.668478 0.683645 0.719543 0.739881 0.768377 0.788784 0.814595 0.823735 0.844816 0.861345 0.864385 0.895715 0.903200 0.907742 0.912951 0.920285 0.928355 0.937963 0.960097 0.968717 0.976754 0.994712 0.999874 1.020916 1.027891 1.034843 1.052471 1.063771 1.076580 1.081990 1.083643 1.100015 1.139288 1.142699 1.147732 1.155142 1.164342 1.171475 1.194093 1.202074 1.221217 1.238049 1.256843 1.258639 1.299159 1.315644 1.335821 1.348230 1.382899 1.449200 1.486870 1.490073 1.501797 1.814598 22.315950 22.377604 22.406475 22.463778 22.501419 22.528343 22.557996 22.566261 22.596481 22.612150 22.626370 22.645176 22.656598 22.673958 22.679282 22.684569 22.698260 22.779873 31.439404 31.516317 41.559274 29.117321 22.045060 22.047726 15.956618 15.959326 15.955689 15.957930 15.956140 15.955733 15.954347 15.955185 15.955921 15.955274 15.955970 15.956336 15.956758 15.954731 15.958083 15.959140 15.958008 15.957708 1.830131 2.443794 1.981009 1.493578 1.547942 1.476860 1.590556 1.612080 1.620778 1.606631 1.588062 1.676462 1.556534 1.517851 1.532800 1.457250 1.405828 1.470754 1.223322 1.341839 1.326949 1.015705 1.344302 1.316369 0.933348 1.309721 1.242685 1.292246 1.436157 1.164630 1.244727 1.341896 1.170697 1.401994 1.205140 1.193710 1.223091 1.199458 1.266850 1.096990 1.035582 1.202989 1.435575 1.349762 1.373156 1.099349 1.225807 1.593472 1.024529 1.902002 1.539099 1.432928 1.327329 1.921407 1.330950 1.702626 1.560984 1.378841 1.398617 1.699311 1.807329 1.806816 1.148090 1.303861 1.063290 1.309420 1.432349 1.445587 1.364663 1.359566 1.275536 1.263655 1.422479 1.097360 1.315883 1.280138 1.191954 1.255731 1.193140 1.258969 1.364714 1.035645 1.214666 1.362844 1.407109 0.991389 1.355664 1.318629 1.321311 1.272658 1.383512 1.468289 1.279030 1.464732 1.337141 1.223727 1.397261 1.510196 1.345004 1.294781 1.494458 1.370429 1.289686 1.454452 1.503144 1.255210 1.396200 1.498533 1.254438 1.311170 1.576097 1.322323 1.450663 1.620841 1.435565 1.615106 1.579156 1.674903 1.418586 1.740747 1.839109 1.586785 1.555277 1.967718 1.740125 1.604414 1.972984 1.541661 1.796807 1.647433 1.586260 1.644449 1.790769 2.241367 1.641166 2.358611 2.435045 2.155832 2.229707 2.061326 1.911047 2.463318 2.482968 1.909562 2.228296 2.039219 1.814012 2.026161 2.242344 2.482046 1.631403 1.847267 2.559124 2.198911 2.209162 2.112337 2.109248 2.215791 2.804080 2.576683 2.055253 1.915388 1.928765 2.192187 2.791923 2.420238 2.405950 2.841279 2.727359 2.511871 2.769446 2.812323 2.911447 2.752681 2.837568 2.841496 2.941844 2.758268 2.834243 2.934975 2.984189 2.891606 2.934085 3.039621 2.777220 2.633981 3.005509 2.839952 3.051143 2.864773 2.847771 2.613173 2.598968 2.669661 2.605537 2.599941 2.621446 2.651285 2.661749 2.619288 2.640481 2.895394 2.816658 2.896919 2.753106 2.909557 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13241 0.85932 0.94339 0.93459 0.95006 1.18081 1.27296 0.19953 0.38455 0.42951 1.15924 0.83102 0.84055 0.67689 1.08748 1.00518 0.99557 0.36708 0.12243 0.05850 1.15989 0.83026 0.89546 0.77451 0.86574 0.96155 1.05892 0.26846 0.08480 0.19118 1.17429 0.81416 0.72363 0.64896 0.87347 0.87342 0.91578 0.09028 0.14700 0.19751 1.17430 0.81423 0.72319 0.62027 0.86163 0.89067 0.90346 0.08090 0.13473 0.16674 1.17446 0.81394 0.74234 0.58922 0.72763 0.89684 0.91727 0.00240 0.07655 0.12667 1.17431 0.81424 0.72481 0.61298 0.86792 0.87770 0.90507 0.05770 0.12634 0.18209 1.17431 0.81428 0.72418 0.60903 0.86201 0.88158 0.90594 0.08934 0.11711 0.18086 1.17437 0.81406 0.74821 0.50699 0.79185 0.89054 0.92609 0.21375 0.03271 0.09105 1.17437 0.81411 0.74152 0.66178 0.82409 0.86311 0.91617 0.04536 0.14272 0.16323 1.17426 0.81436 0.72497 0.68478 0.90661 0.88079 0.91203 0.20914 0.16492 0.22306 1.17439 0.81427 0.76470 0.41777 0.81404 0.83641 0.94483 0.21324 0.04001 0.11175 1.17440 0.81398 0.75672 0.41153 0.89299 0.90587 0.78411 -0.14400 -0.16414 0.17430 1.17439 0.81402 0.75151 0.56692 0.93711 0.90295 0.77148 0.11199 0.15500 0.22133 1.17438 0.81409 0.74989 0.54824 0.91411 0.91404 0.78735 0.03854 0.19861 0.24968 1.17436 0.81432 0.76252 0.42195 0.85070 0.82343 0.93039 0.23176 0.01747 0.13302 1.17437 0.81436 0.77679 0.41326 0.85146 0.88776 0.84540 0.20931 0.11851 0.10231 1.17442 0.81414 0.75562 0.51828 0.91198 0.91657 0.77285 -0.03597 0.14799 0.24114 1.17442 0.81416 0.75560 0.51576 0.92381 0.90635 0.77251 0.08230 0.06420 0.21768 1.17442 0.81418 0.75536 0.52677 0.93239 0.89453 0.77567 0.13107 0.01269 0.22496 1.17438 0.81427 0.76206 0.50383 0.83366 0.94161 0.82452 0.23760 0.16837 0.07184 0.51195 0.27431 0.51103 0.26854 0.51320 0.30388 0.51332 0.27826 0.51484 0.30633 0.51327 0.29564 0.51338 0.29690 0.51396 0.28886 0.51413 0.29169 0.51184 0.23875 0.51164 0.29343 0.51263 0.26973 0.51125 0.27198 0.51088 0.27909 0.51083 0.27817 0.51418 0.25273 0.51243 0.21601 0.51616 0.25756 0.51074 0.22958 0.51258 0.22999 0.51624 0.25978 0.51638 0.25891 0.51608 0.25716 0.51308 0.23183 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 O 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 H H H H H H H -0.287129 -0.143953 -0.090767 -0.458494 -0.370110 -0.067341 -0.343162 -0.358642 -0.189623 -0.346440 -0.694934 -0.131401 0.394223 -0.406709 -0.388944 -0.159912 -0.193529 -0.217017 -0.226789 -0.242035 -0.332140 0.213738 0.220432 0.182927 0.208421 0.178828 0.191085 0.189712 0.197183 0.194187 0.249412 0.194929 0.217633 0.216772 0.210028 0.210997 0.233095 0.271564 0.226272 0.259681 0.257425 0.223974 0.224708 0.226756 0.255090 0.00000 2.35509409e-02 -6.78487716e-01 -1.28862384e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0599 -1.7245 -3.2754 3.7021 -127.9269 -137.5832 -127.1012 -9.4018 -6.3334 -15.1276 2.9435 -6.7127 3.7692 -9.4018 -6.3334 -15.1276 -140.6699 -40.5356 -28.6473 -62.9074 -11.0390 -14.8782 -6.0330 1.8895 -71.2609 -21.5423 -8907.8637 -5825.9335 -437.2373 -68.9358 -82.5817 -45.1110 -439.0500 26.3699 -142.0863 -2518.9557 -1740.6916 -1096.7256 -191.1853 -202.5835 -57.7474 0 -883.8020279 5.389E-9 9.649E-6 2.1884354,-4.9907539,2.8023185,-6.9899983,-4.7087042,-11.2470355 C01 [X(C18H24N2O1)] 0.0235509 -0.6784877 -1.2886238 @ -0.000044531 -0.000010292 0.000025398 0.000016369 0.000021497 0.000002996 0.000009398 0.000009067 -0.000003141 -0.000016809 0.000005962 -0.000004128 0.000007158 -0.000002185 0.000001931 0.000056741 0.000021895 -0.000004186 -0.000002067 -0.000000768 0.000002010 -0.000002563 0.000000949 0.000004399 -0.000006543 -0.000020089 -0.000000194 -0.000012083 -0.000003010 0.000003532 -0.000003265 -0.000007177 -0.000001124 -0.000003805 -0.000005511 -0.000004308 0.000012527 -0.000021001 -0.000004641 0.000007492 0.000023762 -0.000005986 -0.000015845 0.000006782 0.000005716 -0.000004582 -0.000005748 0.000015018 -0.000011587 -0.000019360 -0.000005945 -0.000016126 0.000005370 -0.000003988 0.000010752 0.000013340 -0.000007029 0.000009242 -0.000007679 -0.000001063 -0.000000587 -0.000008316 0.000008346 0.000002635 -0.000003067 -0.000001002 -0.000001209 -0.000000155 -0.000003250 -0.000002765 0.000000917 -0.000000581 0.000000597 0.000000036 -0.000001358 0.000000257 -0.000003660 -0.000001404 -0.000001742 -0.000002793 0.000000874 -0.000001318 -0.000000080 -0.000003846 0.000000623 -0.000002530 -0.000000988 -0.000000958 -0.000001895 -0.000001081 0.000001061 0.000001907 0.000000441 0.000002782 0.000011340 -0.000005482 -0.000000539 0.000005747 -0.000003353 -0.000000355 -0.000001761 0.000001933 -0.000001448 -0.000001262 -0.000003201 -0.000003648 -0.000003432 0.000000727 0.000004570 0.000000796 0.000001220 -0.000002463 -0.000007551 -0.000001774 0.000006650 0.000000707 -0.000003856 0.000003802 0.000000732 0.000004368 0.000003017 0.000000288 0.000002844 0.000001496 0.000001826 -0.000004175 -0.000001825 0.000000907 -0.000001953 -0.000002038 0.000006294 -0.000002211 0.000003531 -0.000000798 0.000003496 260.2053999999998 AuxInfo=1/0/N:11,8,7,20,5,18,19,14,15,4,9,21,12,16,10,17,13,6,3,2,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,19.2/rA:45ONN2CCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s7;s6;s1;s8;s2s9;s10;s13;s13;s2;s2s3;s14;s15;s18s19;s3s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000071242 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:11,8,7,20,5,18,19,14,15,4,9,21,12,16,10,17,13,6,3,2,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,19.2/rA:45ONN2CCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s7;s6;s1;s8;s2s9;s10;s13;s13;s2;s2s3;s14;s15;s18s19;s3s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10717.inp" -scrdir="/scratch/" chk=000071242-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 000071242 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 16 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 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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| 0.000061 0.000016 0.127385 0.025783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.343485e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1501.8056677324 258 600 258 77 77 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 45 45 45 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 0 260.2053999999998 AuxInfo=1/0/N:11,8,7,20,5,18,19,14,15,4,9,21,12,16,10,17,13,6,3,2,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,19.2/rA:45ONN2CCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s7;s6;s1;s8;s2s9;s10;s13;s13;s2;s2s3;s14;s15;s18s19;s3s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.752993 0.000000 6.638799 2.274726 0.000000 2.400599 4.870372 6.740949 0.000000 3.815828 4.939519 6.751425 1.544482 0.000000 1.484654 3.865575 5.906013 1.541084 2.581973 0.000000 4.963902 6.333168 7.954491 2.570613 1.545180 3.955933 0.000000 6.335610 6.895993 8.377660 3.956256 2.580184 5.161904 1.545634 0.000000 2.465350 2.477507 4.405817 2.548814 3.149826 1.512829 4.568722 5.569080 0.000000 1.466348 4.757703 6.613015 3.751082 5.019742 2.470298 6.298081 7.585354 3.023678 0.000000 7.536911 8.360820 9.722670 5.146261 3.959014 6.498701 2.575676 1.543952 6.970163 8.864714 0.000000 3.523021 1.419976 3.652486 3.645034 3.857628 2.521758 5.349153 6.079642 1.357750 3.655426 7.571085 0.000000 2.437908 6.147569 7.828678 4.809667 6.222363 3.790556 7.340295 8.729515 4.425460 1.519988 9.895629 5.135018 0.000000 2.771585 7.150550 8.830377 4.840783 6.342129 4.234131 7.214302 8.691211 5.118402 2.562306 9.690613 6.056578 1.415299 0.000000 3.751449 6.704232 8.208735 6.146049 7.508051 4.989786 8.696355 10.049759 5.395042 2.535037 11.260571 5.876211 1.418126 2.443916 0.000000 5.941785 1.411523 2.300808 6.070134 5.964917 5.027784 7.358104 7.725375 3.774785 5.759541 9.213692 2.509116 7.141925 8.256050 7.535735 0.000000 5.342534 1.404052 1.343931 5.439010 5.571170 4.614618 6.807907 7.385769 3.103625 5.439796 8.746455 2.547719 6.686266 7.611783 7.210356 2.253487 0.000000 4.180826 8.450577 10.026627 6.183933 7.693373 5.646936 8.471325 9.970387 6.494894 3.857163 10.886321 7.414076 2.453166 1.414249 2.819088 9.531346 8.846455 0.000000 4.886745 8.077059 9.485208 7.251358 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AuxInfo=1/0/N:11,8,7,20,5,18,19,14,15,4,9,21,12,16,10,17,13,6,3,2,1/E:(6,7)(8,9)/CRV:4.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,19.2/rA:45ONN2CCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s7;s6;s1;s8;s2s9;s10;s13;s13;s2;s2s3;s14;s15;s18s19;s3s16;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2399777 0.1460182 0.0942523 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= 15225 NPrTT= 76758 LenC2= 12377 LenP2D= 37785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.08D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 238 239 240 240 240 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -883.432271291763 -883.500518741966 -0.068247450202 -883.711626265301 -0.211107523336 -882.991903123988 0.719723141313 -883.722272987545 -0.730369863557 -883.801406260932 -0.079133273387 -883.801987287236 -0.000581026303 -883.802031372980 -0.000044085744 -883.802046729927 -0.000015356947 -883.802013784681 0.000032945245 -883.802013919171 -0.000000134490 -883.802014082231 -0.000000163060 -883.802014221802 -0.000000139571 -883.802014234762 -0.000000012960 -883.802014235336 -0.000000000574 -883.802014235466 -0.000000000130 -883.802014235454 0.000000000012 -883.802014235 17 8.792526576074e+02 -5.057576237633e+03 1.792715898058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 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= 33411 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864247. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 4.02D+02 7.88D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.22D+02 1.89D+00. 135 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 5.44D-01 8.76D-02. 135 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.64D-04 1.13D-03. 72 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 2.80D-08 1.92D-05. 5 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 2.10D-12 1.86D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 6.81D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 620 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.917 23.500 250.750 -6.361 -17.291 151.444 347.417 56.855 441.849 -16.180 -47.239 291.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3741.400S Thu Jun 8 23:27:30 2017 -18.76893 -14.07878 -13.99547 -9.96660 -9.96523 -9.95822 -9.94973 -9.94220 -9.92370 -9.92263 -9.91427 -9.90433 -9.90382 -9.90235 -9.90204 -9.89834 -9.89735 -9.89551 -9.89107 -9.89088 -9.88128 -0.94953 -0.93800 -0.83036 -0.77466 -0.74625 -0.72217 -0.70232 -0.68699 -0.67890 -0.66991 -0.64431 -0.60730 -0.60171 -0.56333 -0.55058 -0.54167 -0.52667 -0.52082 -0.51609 -0.51413 -0.49337 -0.45900 -0.44318 -0.44079 -0.42110 -0.41140 -0.40875 -0.40567 -0.40418 -0.39727 -0.39025 -0.38519 -0.37554 -0.37420 -0.37246 -0.36802 -0.35419 -0.35309 -0.34537 -0.32272 -0.31339 -0.31199 -0.30204 -0.29872 -0.29721 -0.29043 -0.28660 -0.27978 -0.27777 -0.26978 -0.23022 -0.22446 -0.22038 -0.21923 -0.21220 -0.20890 -0.07055 -0.03581 -0.03202 -0.00031 0.01102 0.06167 0.06273 0.08159 0.08281 0.08951 0.09310 0.09773 0.09974 0.10256 0.10513 0.10816 0.12677 0.12802 0.13055 0.13141 0.13663 0.14032 0.14640 0.14723 0.15538 0.15883 0.16449 0.17186 0.17480 0.17616 0.17811 0.18074 0.18309 0.19013 0.19442 0.19739 0.21024 0.21482 0.21783 0.22862 0.23013 0.23703 0.23761 0.24335 0.24817 0.25548 0.26193 0.26326 0.27205 0.27540 0.28154 0.28883 0.29220 0.29816 0.30332 0.30562 0.31098 0.31626 0.32210 0.32973 0.33590 0.33761 0.33832 0.34042 0.34680 0.34983 0.36105 0.36346 0.36769 0.36797 0.37524 0.38349 0.38966 0.39415 0.39751 0.40695 0.40884 0.41444 0.41985 0.42492 0.42808 0.43865 0.44231 0.45601 0.46711 0.47386 0.47778 0.47974 0.49169 0.49686 0.50280 0.50573 0.52082 0.52655 0.53909 0.55786 0.56070 0.57586 0.60767 0.60909 0.61311 0.61921 0.63098 0.63712 0.65194 0.66031 0.66845 0.68364 0.71955 0.73989 0.76837 0.78878 0.81460 0.82373 0.84482 0.86134 0.86438 0.89572 0.90320 0.90774 0.91295 0.92029 0.92836 0.93796 0.96010 0.96872 0.97675 0.99471 0.99987 1.02091 1.02789 1.03484 1.05247 1.06379 1.07658 1.08199 1.08364 1.10002 1.13930 1.14270 1.14773 1.15514 1.16434 1.17148 1.19409 1.20207 1.22122 1.23805 1.25685 1.25864 1.29916 1.31564 1.33582 1.34823 1.38290 1.44920 1.48687 1.49007 1.50181 1.81460 22.31595 22.37760 22.40647 22.46378 22.50142 22.52834 22.55800 22.56626 22.59648 22.61215 22.62637 22.64518 22.65660 22.67396 22.67928 22.68457 22.69826 22.77987 31.43940 31.51632 41.55927 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 O 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 H H H H H H H -0.287135 -0.143984 -0.090767 -0.458436 -0.370098 -0.067303 -0.343157 -0.358576 -0.189705 -0.346406 -0.694971 -0.131346 0.394272 -0.406734 -0.388962 -0.159900 -0.193555 -0.217022 -0.226769 -0.242048 -0.332139 0.213719 0.220413 0.182920 0.208417 0.178811 0.191080 0.189708 0.197165 0.194167 0.249443 0.194908 0.217624 0.216774 0.210033 0.211002 0.233086 0.271562 0.226266 0.259672 0.257454 0.223969 0.224699 0.226760 0.255089 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 O N N C C C C C C C C C C C C C C C C C C -0.287135 -0.143984 -0.090767 -0.024304 0.021238 0.111508 0.037630 0.032756 0.059738 0.066126 -0.057162 0.101740 0.394272 -0.135172 -0.162696 0.099772 0.063898 0.006947 -0.002069 -0.015288 -0.077050 0.00000 3.86931984e-02 -7.20266515e-01 -1.26529183e+00 2.37916665e+02 2.35004031e+01 2.50750149e+02 -6.36051387e+00 -1.72912930e+01 1.51444139e+02 -6.3303 -1.9540 -0.0003 0.0001 0.0004 3.9748 6.1579 20.0923 21.4221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6028 20.0516 21.4143 22.0151 35.4882 38.8143 55.0970 87.5154 93.4613 106.2707 114.6010 123.2513 138.3183 164.3376 202.5502 211.0818 228.1486 246.9098 300.9468 317.0771 324.7814 358.1895 401.7954 418.9317 462.4544 496.7529 511.2614 548.0788 602.6697 616.1539 625.6413 648.9161 702.1120 721.2037 725.0785 738.7119 747.7069 755.3646 774.6021 808.3035 829.9514 842.6261 849.4757 856.6934 875.3278 889.7750 909.2711 911.4303 936.3017 950.4980 979.3873 989.6349 993.9108 997.2123 1004.2117 1012.8989 1014.9738 1020.2750 1028.7854 1057.4068 1059.4791 1076.1512 1082.5116 1099.3239 1102.5489 1129.0869 1142.1206 1171.0713 1183.6404 1188.5300 1200.2536 1207.2661 1214.7866 1231.3897 1235.7347 1253.1301 1268.2973 1279.0254 1283.3799 1285.4086 1290.6126 1306.6385 1314.7408 1319.2011 1347.1777 1356.9996 1359.0299 1362.5904 1374.1892 1389.3628 1390.9936 1438.4297 1442.4347 1463.9379 1463.9799 1471.6786 1472.2626 1477.2937 1480.9569 1485.5281 1486.2664 1488.0233 1594.7139 1617.9464 1677.2252 2900.7761 2911.1281 2952.8415 2957.3953 2967.7980 2969.3711 2972.7119 2986.1897 2991.6177 3008.7455 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