Gaussian 09 GINC-KIMIK2081 CBGUSER 000158127 EM64L-G09RevD.01 2-Sep-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 262.19809999999984 0 1 AuxInfo=1/0/N:12,13,7,8,19,20,17,9,16,21,14,11,18,15,5,6,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,17.3,19.1,20.1/rA:42OO1N1CCCCCC3C3C3CCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s18s19;s3s18;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9856.inp" -scrdir="/scratch/" chk=000158127.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158127 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 10 14 10 21 5 6 7 8 6 9 22 10 23 24 25 26 27 28 29 11 30 12 13 31 32 33 34 35 36 15 37 38 16 17 18 39 19 40 20 21 20 41 42 1.3635 1.4312 1.2235 1.1619 1.4906 1.5006 1.4919 1.4925 1.4911 1.4753 1.0857 1.4742 1.0869 1.0954 1.0957 1.0955 1.0953 1.0955 1.0958 1.3469 1.0892 1.5034 1.5025 1.0948 1.0949 1.0951 1.0949 1.0949 1.0939 1.5005 1.0972 1.0972 1.3903 1.3904 1.3949 1.0878 1.3949 1.0865 1.3949 1.429 1.3948 1.0861 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 24 24 25 4 4 4 27 27 28 5 5 11 1 1 2 9 9 12 11 11 11 31 31 32 11 11 11 34 34 35 1 1 1 15 15 37 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 7 8 7 8 8 9 22 9 22 22 10 23 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 30 2 6 6 12 13 13 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 16 17 17 18 39 39 19 40 40 20 21 21 20 41 41 19 42 42 115.4434 116.7722 120.3735 119.0853 117.3068 113.5047 119.7373 118.097 117.891 117.8137 113.2169 120.4242 117.0746 118.2023 117.7723 113.5269 113.185 110.3802 110.5498 106.9343 107.6892 107.8873 110.6195 113.2082 110.3219 107.874 107.787 106.8074 127.7193 115.0272 117.249 126.4134 109.5275 124.0591 121.1598 123.7893 115.051 110.235 110.2491 112.3654 108.5364 107.6545 107.6723 110.1729 110.1308 112.9134 108.4514 107.531 107.492 109.0499 109.7049 109.733 110.2299 110.2275 107.8828 119.7169 119.6357 120.6474 119.6758 120.0751 120.2489 119.6772 120.9365 119.3861 120.0012 120.0143 119.9845 119.9985 119.9969 120.0045 119.9999 120.8621 119.138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 3 3 21 21 18 18 25 25 -1 -2 180.0017 estimate D2E/DX2|estimate D2E/DX2 180.0027 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 14 14 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 22 22 4 4 6 6 22 22 4 4 5 5 23 23 5 5 30 30 9 9 9 13 13 13 9 9 9 12 12 12 1 1 37 37 38 38 14 14 17 17 14 14 16 16 15 15 39 39 15 15 40 40 16 16 21 21 17 17 41 41 1 1 1 1 1 4 4 4 4 4 4 4 4 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 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 10 10 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 2 6 15 37 38 9 22 9 22 10 23 10 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 23 10 23 11 30 11 30 11 30 1 2 1 2 1 2 12 13 12 13 31 32 33 31 32 33 34 35 36 34 35 36 16 17 16 17 16 17 18 39 18 39 19 40 19 40 20 21 20 21 20 41 20 41 19 42 19 42 18 42 18 42 -0.0122 179.9775 179.9991 59.1856 -59.173 -143.1684 1.8798 1.2677 146.3159 1.1605 146.2539 -142.0459 3.0475 -26.9282 92.8826 -147.83 41.7206 161.5314 -79.1812 -173.7541 -53.9433 65.3441 -79.5039 41.7034 161.3263 -148.7964 -27.5891 92.0338 66.0071 -172.7856 -53.1627 139.1758 -3.4153 -2.4063 -144.9974 86.421 -94.3796 156.5106 -24.29 -60.2185 118.9809 85.693 -94.3171 155.3452 -24.6648 -60.5463 119.4437 179.9993 -0.0002 0.8152 -179.1842 120.1441 -120.046 0.0653 -59.8564 59.9535 -179.9352 120.3017 -120.1081 0.0571 -59.6978 59.8924 -179.9424 -90.0038 90.0123 30.4879 -149.4959 149.4714 -30.5124 -179.9893 0.1663 -0.0056 -179.85 -179.9992 -0.1515 0.0171 179.8648 -0.002 -179.9774 179.8421 -0.1333 -0.021 179.952 -179.8711 0.102 -0.002 -179.9846 179.9735 -0.0091 0.0135 179.9964 -179.9595 0.0234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 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= 14196 NPrTT= 72135 LenC2= 11724 LenP2D= 36705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.39D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 72 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00117 0.00169 0.00222 0.00378 0.00571 0.00634 0.00729 0.01278 0.01652 0.01829 0.01905 0.02051 0.02128 0.02145 0.02158 0.02171 0.02179 0.02210 0.02298 0.02418 0.02573 0.02755 0.02890 0.03347 0.03994 0.04338 0.04674 0.05590 0.05786 0.05969 0.06002 0.06357 0.06574 0.06813 0.07018 0.07127 0.07249 0.07314 0.07599 0.08110 0.09301 0.11292 0.11906 0.13686 0.14346 0.15036 0.15200 0.15496 0.15716 0.15896 0.15955 0.15994 0.16016 0.16026 0.16030 0.16070 0.16090 0.16095 0.16162 0.16195 0.16363 0.16473 0.17960 0.18414 0.20801 0.21445 0.22099 0.22536 0.22797 0.23307 0.23764 0.24623 0.24782 0.25627 0.26097 0.27021 0.28473 0.30023 0.31315 0.32140 0.32580 0.33195 0.33328 0.33645 0.33939 0.34065 0.34156 0.34177 0.34184 0.34206 0.34234 0.34238 0.34249 0.34276 0.34335 0.34528 0.34608 0.34786 0.35052 0.35119 0.35132 0.35183 0.35258 0.35312 0.36257 0.37018 0.38337 0.38702 0.41502 0.42610 0.43156 0.46377 0.46723 0.47180 0.48939 0.55127 0.64316 0.90691 1.26336 RFO step: Lambda=-7.35811796D-09. 1 2 3 0.00543415 0.00000965 0.00000000 0.00000505 0.00000001 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 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 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 2.66286 2.84026 2.38168 2.26038 2.89924 2.95373 2.88659 2.88926 2.97845 2.80618 2.07179 2.79136 2.06582 2.08292 2.09065 2.09123 2.09089 2.08570 2.08936 2.58399 2.07812 2.87169 2.86921 2.09470 2.09466 2.08596 2.09405 2.09438 2.08172 2.86243 2.08101 2.08524 2.67067 2.68300 2.68521 2.07045 2.66935 2.06957 2.68802 2.72227 2.66427 2.06892 2.06840 2.02417 2.05637 2.09059 2.08891 2.01213 1.98154 2.16687 1.97261 2.09683 1.94196 2.02370 2.14462 2.01904 2.05741 2.03814 1.99064 1.95315 1.91300 1.93309 1.89510 1.88562 1.88203 1.92511 1.96998 1.92177 1.88263 1.88401 1.87760 2.20869 2.02742 2.04707 2.13643 1.92436 2.22232 2.10561 2.17707 2.00051 1.93800 1.93629 1.95506 1.85879 1.88599 1.88600 1.92452 1.93116 1.98113 1.85818 1.87895 1.88495 1.94445 1.79765 1.88920 1.95222 1.94307 1.93143 2.09902 2.10264 2.08153 2.10178 2.09724 2.08416 2.10196 2.07601 2.10509 2.09270 2.09641 2.09407 2.10186 2.09243 2.08890 2.08654 2.08757 2.10907 3.14209 3.14272 -0.01840 3.11124 -1.54177 2.64604 0.60018 -2.46840 0.14319 0.06765 2.67924 -0.04414 2.54150 -2.50580 0.07983 -0.61360 1.48988 -2.71882 0.62430 2.72778 -1.48092 3.09706 -1.08265 0.99185 -1.43451 0.67273 2.77118 -2.65400 -0.54677 1.55169 1.12582 -3.05013 -0.95168 2.30494 -0.16614 -0.14303 -2.61411 2.76074 -0.37947 -2.25431 0.88867 0.16300 -2.97720 2.46102 -0.69326 -2.62139 0.50751 -0.13272 2.99618 -3.12803 0.01566 0.01216 -3.12734 2.12264 -2.09701 0.01223 -1.02085 1.04269 -3.13126 2.14874 -2.08337 0.03902 -0.99087 1.06021 -3.10059 -1.56801 1.57628 0.43352 -2.70538 2.60445 -0.53445 3.13949 0.00222 -0.00476 3.14115 -3.14023 -0.01562 0.00403 3.12864 0.00355 3.14000 3.14085 -0.00588 -0.00207 -3.14140 -3.12640 0.01746 -0.00153 3.13780 -3.13799 0.00134 0.00081 -3.13849 3.14014 0.00084 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00001 0.00002 -0.00010 -0.00004 0.00001 0.00002 0.00020 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00008 -0.00001 -0.00001 0.00006 -0.00004 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0.00008 0.00009 0.00018 0.00018 0.00017 0.00017 0.00017 0.00016 0.00048 0.00048 0.00053 0.00049 0.00049 0.00054 0.00149 0.00154 0.00146 0.00151 0.00142 0.00147 0.00003 0.00005 -0.00002 0.00000 -0.00009 -0.00015 -0.00004 -0.00010 0.00008 0.00001 0.00006 -0.00001 0.00005 0.00002 0.00011 0.00008 -0.00007 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00015 0.00006 0.00003 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00005 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00006 0.00004 -0.00005 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00010 0.00006 0.00004 -0.00005 0.00002 0.00008 -0.00006 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00005 -0.00004 -0.00001 -0.00002 0.00008 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-0.00018 0.00001 0.00001 0.00009 0.00009 0.00006 -0.00002 0.00019 0.00011 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00005 0.00006 -0.00010 0.00004 0.00004 -0.00001 -0.00011 -0.00003 -0.00003 0.00002 0.00017 0.00004 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00014 0.00004 -0.00006 0.00005 -0.00003 -0.00003 -0.00002 0.00002 -0.00007 0.00000 0.00005 0.00005 0.00008 -0.00003 -0.00011 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00006 0.00007 -0.00001 0.00001 -0.00005 0.00005 -0.00001 0.00006 -0.00006 -0.00002 0.00006 -0.00003 0.00000 0.00005 -0.00014 0.00003 0.00004 0.00003 0.00015 -0.00015 0.00006 -0.00008 0.00001 0.00000 -0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00006 -0.00051 -0.00047 0.00213 0.00224 0.00229 -0.00001 0.00010 -0.00012 -0.00001 -0.00016 0.00013 -0.00013 0.00017 -0.00045 -0.00044 -0.00044 -0.00030 -0.00029 -0.00029 -0.00033 -0.00033 -0.00033 0.00034 0.00038 0.00037 0.00026 0.00030 0.00028 0.00026 0.00030 0.00029 -0.00003 0.00015 -0.00003 0.00015 0.00209 0.00224 0.00201 0.00216 0.00198 0.00213 0.00109 0.00113 0.00100 0.00105 0.00078 0.00082 0.00007 0.00000 -0.00009 -0.00016 0.00045 0.00045 0.00042 0.00052 0.00052 0.00049 -0.00001 0.00006 0.00003 -0.00008 -0.00001 -0.00004 0.00327 0.00342 0.00313 0.00327 0.00308 0.00323 0.00014 0.00008 0.00000 -0.00007 -0.00024 -0.00042 -0.00010 -0.00028 0.00009 0.00002 0.00015 0.00008 0.00011 0.00000 0.00030 0.00019 -0.00007 -0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00008 0.00009 2.66276 2.84030 2.38172 2.26038 2.89913 2.95370 2.88656 2.88928 2.97862 2.80622 2.07181 2.79133 2.06582 2.08291 2.09065 2.09123 2.09090 2.08569 2.08936 2.58405 2.07811 2.87169 2.86916 2.09469 2.09466 2.08594 2.09403 2.09439 2.08171 2.86244 2.08100 2.08524 2.67069 2.68300 2.68520 2.07045 2.66935 2.06954 2.68801 2.72228 2.66428 2.06891 2.06840 2.02403 2.05641 2.09053 2.08896 2.01210 1.98151 2.16685 1.97263 2.09676 1.94196 2.02375 2.14466 2.01912 2.05738 2.03803 1.99066 1.95314 1.91297 1.93309 1.89513 1.88562 1.88205 1.92511 1.96998 1.92175 1.88265 1.88400 1.87760 2.20868 2.02744 2.04707 2.13637 1.92443 2.22231 2.10561 2.17701 2.00056 1.93799 1.93635 1.95500 1.85877 1.88605 1.88598 1.92452 1.93121 1.98099 1.85821 1.87899 1.88498 1.94460 1.79750 1.88926 1.95214 1.94308 1.93143 2.09897 2.10267 2.08154 2.10180 2.09723 2.08415 2.10192 2.07602 2.10511 2.09266 2.09643 2.09408 2.10188 2.09242 2.08889 2.08656 2.08756 2.10906 3.14207 3.14278 -0.01891 3.11077 -1.53963 2.64829 0.60247 -2.46841 0.14329 0.06753 2.67923 -0.04430 2.54163 -2.50593 0.08000 -0.61405 1.48943 -2.71926 0.62400 2.72748 -1.48121 3.09673 -1.08297 0.99152 -1.43416 0.67311 2.77155 -2.65374 -0.54647 1.55197 1.12608 -3.04983 -0.95139 2.30491 -0.16600 -0.14305 -2.61396 2.76283 -0.37723 -2.25230 0.89083 0.16498 -2.97507 2.46210 -0.69213 -2.62039 0.50856 -0.13194 2.99700 -3.12797 0.01565 0.01207 -3.12750 2.12309 -2.09655 0.01265 -1.02033 1.04321 -3.13078 2.14873 -2.08331 0.03905 -0.99095 1.06020 -3.10063 -1.56474 1.57970 0.43665 -2.70210 2.60753 -0.53122 3.13963 0.00230 -0.00477 3.14108 -3.14047 -0.01604 0.00393 3.12837 0.00364 3.14002 3.14100 -0.00580 -0.00196 -3.14140 -3.12610 0.01764 -0.00160 3.13772 -3.13799 0.00133 0.00078 -3.13852 3.14022 0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.028643 0.005435 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.736713e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 10 14 10 21 5 6 7 8 6 9 22 10 23 24 25 26 27 28 29 11 30 12 13 31 32 33 34 35 36 15 37 38 16 17 18 39 19 40 20 21 20 41 42 1.4091 1.503 1.2603 1.1961 1.5342 1.563 1.5275 1.5289 1.5761 1.485 1.0963 1.4771 1.0932 1.1022 1.1063 1.1066 1.1065 1.1037 1.1056 1.3674 1.0997 1.5196 1.5183 1.1085 1.1084 1.1038 1.1081 1.1083 1.1016 1.5147 1.1012 1.1035 1.4133 1.4198 1.421 1.0956 1.4126 1.0952 1.4224 1.4406 1.4099 1.0948 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 24 24 25 4 4 4 27 27 28 5 5 11 1 1 2 9 9 12 11 11 11 31 31 32 11 11 11 34 34 35 1 1 1 15 15 37 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 7 8 7 8 8 9 22 9 22 22 10 23 10 23 23 24 25 26 25 26 26 27 28 29 28 29 29 11 30 30 2 6 6 12 13 13 31 32 33 32 33 33 34 35 36 35 36 36 15 37 38 37 38 38 16 17 17 18 39 39 19 40 40 20 21 21 20 41 41 19 42 42 115.9762 117.8214 119.7822 119.6857 115.2865 113.5338 124.1526 113.0224 120.1394 111.2663 115.9497 122.8775 115.6824 117.8807 116.7769 114.0554 111.9073 109.6071 110.7578 108.5814 108.0381 107.8323 110.3004 112.8714 110.1095 107.8666 107.946 107.5786 126.5486 116.1627 117.2887 122.4082 110.2579 127.3298 120.6424 124.7367 114.6208 111.039 110.9414 112.0167 106.5011 108.0592 108.0599 110.2667 110.6474 113.5103 106.4657 107.6557 107.9996 111.4089 102.9977 108.2435 111.854 111.3294 110.6627 120.2649 120.4723 119.2627 120.4232 120.163 119.4134 120.4333 118.9466 120.6128 119.9027 120.1153 119.9813 120.4275 119.8873 119.6851 119.5501 119.6089 120.8409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 3 21 18 25 -1 180.0284 -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 14 14 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 22 22 4 4 6 6 22 22 4 4 5 5 23 23 5 5 30 30 9 9 9 13 13 13 9 9 9 12 12 12 1 1 37 37 38 38 14 14 17 17 14 14 16 16 15 15 39 39 15 15 40 40 16 16 21 21 17 17 41 1 1 1 1 1 4 4 4 4 4 4 4 4 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 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 10 10 14 14 14 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 2 6 15 37 38 9 22 9 22 10 23 10 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 23 10 23 11 30 11 30 11 30 1 2 1 2 1 2 12 13 12 13 31 32 33 31 32 33 34 35 36 34 35 36 16 17 16 17 16 17 18 39 18 39 19 40 19 40 20 21 20 21 20 41 20 41 19 42 19 42 18 42 18 -1.0545 178.2607 -88.3368 151.6072 34.3879 -141.4287 8.2043 3.8761 153.509 -2.5289 145.617 -143.5718 4.5741 -35.1568 85.3637 -155.7767 35.7696 156.2901 -84.8503 177.4485 -62.031 56.8286 -82.1912 38.5444 158.777 -152.0631 -31.3275 88.9051 64.5046 -174.7598 -54.5272 132.0636 -9.5193 -8.1948 -149.7777 158.1786 -21.7418 -129.1625 50.9171 9.3394 -170.581 141.006 -39.7211 -150.1946 29.0783 -7.6043 171.6686 -179.223 0.8971 0.6967 -179.1833 121.6182 -120.1497 0.7005 -58.4903 59.7418 -179.408 123.1137 -119.3683 2.2355 -56.7727 60.7454 -177.6509 -89.8402 90.3142 24.8389 -155.0067 149.2239 -30.6217 179.8796 0.1272 -0.273 179.9746 -179.922 -0.8948 0.2309 179.2581 0.2033 179.9089 179.9575 -0.3369 -0.1188 -179.989 -179.1297 1.0001 -0.0879 179.7825 -179.7939 0.0765 0.0463 -179.8224 179.9168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:12,13,7,8,19,20,17,9,16,21,14,11,18,15,5,6,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,17.3,19.1,20.1/rA:42OO1N1CCCCCC3C3C3CCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s18s19;s3s18;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310049 0.000000 6.506877 8.309524 0.000000 3.211144 3.379611 8.308224 0.000000 3.659057 2.921683 9.465913 1.490561 0.000000 2.318625 2.385455 8.372159 1.500648 1.491089 0.000000 3.407699 3.563522 7.546482 1.491904 2.539866 2.579604 0.000000 4.160585 4.770087 8.621940 1.492461 2.588221 2.556227 2.495851 0.000000 4.846027 4.117325 10.744469 2.565114 1.475299 2.541249 3.811028 2.977128 0.000000 1.363457 1.223465 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0.91640 0.90517 0.22021 0.19670 0.18889 1.17419 0.81424 0.72670 0.70858 0.92965 0.92257 0.88897 0.21819 0.21666 0.16913 1.17437 0.81395 0.75089 0.49872 0.90589 0.86924 0.84683 0.04634 0.19512 0.25444 1.17452 0.81381 0.80636 0.22610 0.84747 0.77623 0.86355 0.04636 0.15511 0.10787 1.17443 0.81405 0.75548 0.35857 0.91415 0.83504 0.81615 -0.04650 -0.03065 -0.00126 1.17419 0.81428 0.72736 0.71409 0.90927 0.92356 0.91066 0.19915 0.22504 0.19962 1.17417 0.81427 0.72525 0.72283 0.93529 0.90145 0.91216 0.25604 0.18260 0.19560 1.17427 0.81410 0.74156 0.68477 0.78954 0.96335 0.89453 0.03498 0.20501 0.12983 1.17432 0.81390 0.75846 0.35445 0.88076 0.90214 0.83762 -0.07459 -0.16995 0.01371 1.17434 0.81387 0.75346 0.58098 0.87930 0.91148 0.84447 0.15003 0.19852 0.23371 1.17437 0.81399 0.75726 0.53979 0.88694 0.91673 0.82570 0.13054 0.20377 0.14993 1.17426 0.81400 0.75824 0.34863 0.90457 0.87318 0.87944 -0.11219 -0.04338 -0.00247 1.17437 0.81411 0.75746 0.50246 0.88329 0.90392 0.84021 0.05649 0.08202 0.19741 1.17436 0.81399 0.75563 0.55783 0.90472 0.89241 0.82976 0.20068 0.08711 0.16746 1.17454 0.81356 0.78485 0.30840 0.83514 0.92705 0.80512 0.22296 0.17337 0.22774 0.51592 0.18683 0.51489 0.20836 0.51561 0.25695 0.51377 0.26512 0.51353 0.26505 0.51380 0.26647 0.51512 0.25531 0.51413 0.26459 0.52236 0.25919 0.51304 0.26923 0.51263 0.26762 0.51510 0.25294 0.51245 0.26290 0.51264 0.26725 0.51634 0.23217 0.51616 0.25551 0.51587 0.25256 0.51624 0.21579 0.51867 0.22891 0.51868 0.23677 0.51640 0.21750 1.8158 -2.3804 -2.1626 3.6933 -129.5170 -131.3434 -124.8765 28.2010 3.3403 6.5894 -0.9380 -2.7644 3.7024 28.2010 3.3403 6.5894 93.2461 -59.8186 -2.2186 28.5543 -118.5914 -57.2763 -37.3337 -0.2647 -18.6118 6.9121 -12246.8004 -1525.8517 -741.2586 768.0671 371.5620 210.9123 0.7338 27.6882 14.0784 -2613.4529 -2048.1331 -367.2513 18.3963 39.8337 0.8976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:12,13,7,8,19,20,17,9,16,21,14,11,18,15,5,6,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,17.3,19.1,20.1/rA:42OO1N1CCCCCC3C3C3CCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s18s19;s3s18;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340450 0.000000 6.681895 8.112238 0.000000 3.752881 3.201745 9.998747 0.000000 3.766422 3.062019 9.293770 1.534214 0.000000 2.368315 2.455234 8.438852 1.563049 1.576128 0.000000 4.325205 3.128119 10.807136 1.527518 2.621957 2.672321 0.000000 4.695579 4.641553 10.806452 1.528932 2.649847 2.611959 2.556561 0.000000 4.736722 4.402566 9.481334 2.667761 1.484966 2.653235 3.927133 3.130028 0.000000 1.409122 1.260332 7.698119 2.670521 2.616009 1.477126 3.123101 3.913816 3.830891 0.000000 5.635730 5.131585 9.580290 3.923935 2.548184 3.808904 5.008395 4.456274 1.367387 4.744351 0.000000 6.833383 6.593139 10.139429 5.150936 3.925510 5.058145 6.335777 5.342883 2.509418 6.095159 1.519632 0.000000 5.927670 4.982985 9.493555 4.603394 3.117378 4.404084 5.362726 5.484446 2.557543 4.941602 1.518320 2.556768 0.000000 1.502998 2.757980 6.079870 5.052272 5.022559 3.760268 5.331614 6.101181 6.053042 2.469799 6.810723 8.047144 6.853624 0.000000 2.493082 3.373224 4.921063 5.904576 5.489507 4.493661 6.297685 7.040831 6.320798 3.261160 6.802119 7.962898 6.633372 1.514731 0.000000 3.338052 4.683026 3.568358 6.880123 6.399049 5.368661 7.463581 7.861510 7.006308 4.349905 7.414082 8.389086 7.337216 2.539590 1.413255 0.000000 3.349817 3.251299 5.463550 6.117079 5.491921 4.846178 6.357984 7.431473 6.337097 3.581219 6.608228 7.834906 6.128602 2.547826 1.419784 2.444321 0.000000 4.588257 5.629018 2.636709 7.892862 7.193918 6.379475 8.512227 8.920665 7.641104 5.420428 7.813421 8.677066 7.566381 3.848003 2.459716 1.420953 2.826849 0.000000 4.590522 4.500584 4.911449 7.230813 6.394916 5.940380 7.554017 8.537893 7.028483 4.818398 7.050496 8.140792 6.398723 3.846786 2.458220 2.826158 1.412557 2.447283 0.000000 5.104441 5.553533 3.566770 8.048873 7.192314 6.629832 8.551640 9.228034 7.651970 5.616489 7.643113 8.558395 7.125793 4.360496 2.845768 2.461242 2.449544 1.422439 1.409873 0.000000 5.676050 6.971646 1.196144 9.008660 8.303180 7.459513 9.744464 9.908352 8.595148 6.631772 8.724471 9.412834 8.572642 5.018707 3.775082 2.479605 4.267409 1.440565 3.764873 2.479217 0.000000 3.992732 2.659330 9.344513 2.207135 1.096347 2.222532 2.702827 3.547862 2.198158 2.684697 2.786433 4.292928 2.780367 5.007845 5.338367 6.378867 5.072453 7.078631 5.922691 6.876423 8.289383 0.000000 2.437038 3.346711 8.087344 2.262570 2.287296 1.093187 3.562601 2.720660 2.837159 2.166421 4.012617 5.021176 4.852513 3.936310 4.644524 5.262377 5.234847 6.291268 6.263004 6.737264 7.208538 3.130827 0.000000 4.094949 2.382510 10.389639 2.191941 2.768750 2.827694 1.102231 3.517609 4.201414 2.794528 5.106355 6.549653 5.158504 4.870735 5.722952 6.988050 5.602237 7.970125 6.780093 7.878556 9.277230 2.439593 3.869232 0.000000 5.397693 4.064820 11.789539 2.165974 3.088017 3.558882 1.106326 2.824381 4.166882 4.150712 5.134014 6.378339 5.473212 6.411134 7.315895 8.490275 7.272352 9.484318 8.404207 9.444929 10.724708 3.100961 4.404370 1.793325 0.000000 4.408767 3.530476 11.063769 2.180862 3.524217 3.149461 1.106631 2.801860 4.809926 3.444983 5.983530 7.267157 6.414167 5.332287 6.498605 7.649079 6.722014 8.812855 8.013539 8.973545 10.019133 3.713221 3.880671 1.787441 1.788415 0.000000 5.712240 5.367076 11.776715 2.176169 3.103118 3.510609 2.855037 1.106453 3.370324 4.799976 4.548303 5.319438 5.575148 7.092441 7.987180 8.850498 8.259783 9.858028 9.325131 10.075508 10.868866 3.880250 3.722350 3.866117 2.675701 3.207300 0.000000 4.727594 5.078643 10.382015 2.206248 2.843800 2.733070 3.525000 1.103704 2.879314 4.158549 4.185937 4.850958 5.414980 6.211302 7.042287 7.688820 7.529893 8.696591 8.550988 9.092777 9.564057 3.898716 2.430031 4.374547 3.855527 3.801884 1.786541 0.000000 4.793439 4.934571 11.089291 2.173127 3.544483 3.107844 2.774343 1.105641 4.181663 4.190424 5.527950 6.416652 6.517039 6.124268 7.244184 8.062711 7.766018 9.232683 8.968098 9.643372 10.204295 4.367746 3.137928 3.785727 3.133900 2.562292 1.789008 1.782610 0.000000 5.051864 5.102427 9.788095 2.876381 2.203295 2.959753 4.293733 2.779175 1.099695 4.330664 2.111374 2.666642 3.527057 6.475995 6.857774 7.428740 7.064203 8.132831 7.797305 8.305256 8.979086 3.141071 2.797084 4.791433 4.514663 5.022404 3.014173 2.203912 3.803607 0.000000 7.764304 7.285825 11.114076 5.764992 4.581643 5.882240 6.802579 5.935226 3.250566 6.912241 2.178861 1.108466 2.825948 8.957051 8.868697 9.359366 8.628004 9.607461 8.894804 9.383758 10.374815 4.813446 5.956645 7.011354 6.677251 7.783550 5.722460 5.552198 7.031417 3.456460 0.000000 7.026262 6.947030 9.541591 5.902241 4.579977 5.549164 7.121218 6.182855 3.241223 6.437626 2.177617 1.108448 2.833892 8.141002 7.867619 8.140984 7.720758 8.267190 7.853185 8.127476 8.889490 4.879326 5.428019 7.238963 7.268596 8.041474 6.281600 5.616102 7.224524 3.435772 1.776323 0.000000 6.927037 6.946892 10.396954 5.107977 4.118742 5.084289 6.411958 4.990394 2.634852 6.285652 2.187559 1.103842 3.515899 8.246624 8.296692 8.663364 8.344404 9.055551 8.748901 9.097936 9.722893 4.725703 4.864735 6.792632 6.458736 7.244316 4.953968 4.339293 6.017258 2.316528 1.790469 1.790461 0.000000 6.156251 5.420897 8.862147 5.435586 3.905145 4.968653 6.262407 6.325472 3.287699 5.354466 2.167678 2.800498 1.108123 6.962232 6.510560 7.053642 5.955596 7.088327 5.995644 6.581519 7.998783 3.592144 5.295516 5.988657 6.476295 7.277067 6.516013 6.140261 7.335835 4.166415 3.147509 2.624180 3.819590 0.000000 6.937528 5.792260 10.519330 5.234665 3.861308 5.289183 5.839153 6.039297 3.272329 5.863564 2.172638 2.836655 1.108300 7.850785 7.648073 8.395312 7.052137 8.587198 7.277121 8.058138 9.601414 3.451103 5.793943 5.650657 5.749318 6.931040 5.938362 6.045231 7.097536 4.164095 2.655125 3.214291 3.842476 1.775521 0.000000 5.309766 4.061069 9.252590 4.156699 2.725068 3.925873 4.698698 5.283942 2.739577 4.221060 2.203008 3.525632 1.101598 6.122811 5.949379 6.809484 5.350976 7.114393 5.730486 6.619323 8.246934 2.055451 4.572725 4.319579 4.888794 5.744772 5.458478 5.389101 6.234904 3.827432 3.853663 3.839778 4.373026 1.783795 1.787845 0.000000 2.053342 3.733599 5.978192 5.662195 5.801028 4.391745 5.978975 6.518811 6.777850 3.279381 7.617105 8.777209 7.792501 1.101222 2.179207 2.687685 3.435607 4.091594 4.611667 4.879996 5.039262 5.922020 4.362407 5.644276 7.081977 5.815006 7.566272 6.565285 6.392718 7.061073 9.734440 8.858392 8.871905 7.890703 8.812760 7.118993 0.000000 2.124864 2.400410 6.954434 5.045037 5.145170 3.993732 5.000886 6.208452 6.354862 2.567344 7.128481 8.473692 7.050509 1.103464 2.174386 3.407460 2.708900 4.595505 4.096561 4.870433 5.854807 4.970454 4.415926 4.401986 6.053011 4.941561 7.129215 6.506421 6.181178 6.863927 9.304347 8.657254 8.729211 7.260101 7.965813 6.196274 1.813256 0.000000 3.413846 5.192995 3.540417 7.059039 6.734426 5.540578 7.721288 7.869224 7.302958 4.651280 7.832896 8.734830 7.948198 2.750981 2.180308 1.095636 3.441208 2.179148 3.921750 3.450236 2.697646 6.873935 5.252723 7.373957 8.780842 7.794172 8.911901 7.621777 7.966528 7.574804 9.758114 8.506723 8.877532 7.708622 9.034611 7.481192 2.476453 3.739039 0.000000 3.405803 2.570154 6.558607 5.646259 5.090546 4.576608 5.669135 7.059613 6.097612 3.254416 6.405344 7.749420 5.837180 2.740128 2.172627 3.431397 1.095169 3.921906 2.184095 3.444275 5.362465 4.520645 5.176103 4.806194 6.529588 6.060044 7.812188 7.307063 7.395514 6.903551 8.459805 7.764980 8.297953 5.822601 6.675796 4.928083 3.758088 2.501131 4.340052 0.000000 5.402827 4.885338 5.732332 7.645891 6.719016 6.485462 7.863430 9.024954 7.335019 5.398775 7.208600 8.305757 6.343637 4.722392 3.448391 3.920973 2.176049 3.439667 1.094824 2.171457 4.647481 6.096969 6.925856 7.007536 8.620182 8.406245 9.723883 9.100019 9.521012 8.200937 8.951820 8.012647 9.023451 5.907731 7.103406 5.646306 5.565635 4.800487 5.016573 2.515865 0.000000 6.164732 6.534338 3.540486 8.981417 8.025848 7.579187 9.507806 10.158967 8.371525 6.628390 8.214534 9.022964 7.602105 5.455008 3.940277 3.450333 3.445677 2.181712 2.183580 1.094552 2.699405 7.675111 7.673368 8.817616 10.360827 9.981790 10.972922 9.987429 10.626817 9.043248 9.801848 8.486900 9.617800 6.933509 8.476010 7.173977 5.952937 5.946130 4.349528 4.355600 2.513219 0.000000 0.4121106 0.1445181 0.1245456 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= 234 234 234 236 236 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 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= 14196 NPrTT= 72135 LenC2= 12079 LenP2D= 37527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.24D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -901.996597264988 -902.148070234956 -0.151472969968 -902.266527323246 -0.118457088290 -901.394602333666 0.871924989580 -902.353634595696 -0.959032262030 -902.427055238789 -0.073420643093 -902.436030819626 -0.008975580837 -902.436542882415 -0.000512062789 -902.436631732207 -0.000088849792 -902.436653652212 -0.000021920006 -902.437005023777 -0.000351371565 -902.437008297047 -0.000003273270 -902.437006972093 0.000001324955 -902.437008977095 -0.000002005002 -902.437009007283 -0.000000030187 -902.437009009273 -0.000000001990 -902.437009009377 -0.000000000105 -902.437009009431 -0.000000000054 -902.437009009468 -0.000000000037 -902.437009009 19 8.994171507053e+02 -5.174559053098e+03 1.835663807664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.14407718e-01 -9.36507947e-01 -8.50838552e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 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 -0.004741426 0.008989380 -0.018532538 -0.005108705 -0.020946492 0.043650132 -0.034271735 0.064609913 0.012739987 -0.008274572 0.025417279 -0.002259629 0.035153352 -0.012918568 0.005302065 -0.013240962 -0.021296766 -0.003519642 -0.009305959 0.009292803 0.009064508 0.001494608 0.006006296 -0.012584541 0.000335217 -0.011458192 -0.006570111 0.023618223 0.013925759 -0.030107233 0.004695183 0.002607379 0.000998068 -0.002117633 -0.002533763 -0.000759206 -0.005034657 0.000243249 0.002184127 -0.025190861 -0.009345066 0.015670870 0.019029560 -0.002857873 0.010021397 0.006139682 0.006581578 0.008009953 -0.003000176 -0.010420524 -0.007865115 -0.006783304 0.014210429 0.002792073 -0.004511854 -0.005955047 -0.006975663 -0.013463151 -0.006663150 -0.013175341 0.028903835 -0.055241539 -0.011015898 -0.005004655 0.000605744 0.008365690 -0.000803985 -0.000420466 -0.006392571 -0.000589632 -0.003935023 0.005312895 0.003396553 0.005989398 0.000737495 -0.007022355 0.004062761 -0.001166488 0.005465148 0.005263491 -0.000325543 0.003550426 -0.003561078 -0.002515716 -0.005885491 0.003955989 -0.001896693 0.000281510 -0.006234379 -0.006119142 0.005812487 0.005674479 -0.004161517 0.008529019 -0.001042619 0.002760227 -0.002321234 -0.004544227 -0.003086932 0.007665709 0.000305572 0.004273475 0.005064589 0.006822139 -0.002795971 -0.005452365 0.000968439 0.002866779 0.002294899 0.001150425 0.006102420 0.002213469 -0.005565353 0.002394478 0.001438489 0.003430194 0.003091769 0.004273922 -0.004943511 0.000282257 -0.002888533 -0.003420263 -0.003789736 -0.004342634 0.003191202 -0.001005441 0.064609913 0.012951340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.469372745781 -902.469394176099 -0.000021430317 -902.469394166259 0.000000009840 -902.469394231226 -0.000000064967 -902.469394268770 -0.000000037544 -902.469394271936 -0.000000003166 -902.469394272037 -0.000000000101 -902.469394272087 -0.000000000050 -902.469394272074 0.000000000013 -902.469394272 9 8.978131882568e+02 -5.170018378096e+03 1.834540426313e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -18.807333 -18.760395 -14.019944 -10.030008 -9.966671 -9.961093 -9.952495 -9.939098 -9.937094 -9.936569 -9.935886 -9.930035 -9.927930 -9.922954 -9.920345 -9.913222 -9.897669 -9.895403 -9.891177 -9.890478 -9.885425 -1.004309 -0.928266 -0.842004 -0.808755 -0.806352 -0.734001 -0.731669 -0.711625 -0.676098 -0.658853 -0.633014 -0.625706 -0.622961 -0.598584 -0.585653 -0.558292 -0.514950 -0.500315 -0.485746 -0.481570 -0.457651 -0.449061 -0.439523 -0.424735 -0.422494 -0.410271 -0.408476 -0.403220 -0.389158 -0.385035 -0.380246 -0.375828 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15.955180 15.956474 15.956082 15.956348 15.956187 2.471283 2.795587 2.163342 1.491853 1.545681 1.534078 1.567099 1.628122 1.517357 1.562011 1.434279 1.357469 1.428167 1.569301 1.612388 1.480201 1.494814 1.376090 1.576749 1.201189 1.349892 1.322377 1.392761 1.256235 1.432973 1.401281 1.598104 1.238083 1.156755 0.902940 1.361627 1.168715 1.057493 1.413768 1.158637 1.245817 1.414845 1.008077 1.235943 1.388461 1.134666 1.251351 1.435841 1.244446 1.905768 1.880337 1.519276 1.345036 1.278196 2.106619 1.474852 1.504558 1.387121 2.334674 1.311812 1.527406 1.514023 2.113163 1.877180 1.631731 1.842489 2.066201 1.401448 1.179646 1.086866 1.311948 1.276963 1.530031 1.213433 1.208058 1.159679 1.142995 1.276002 1.200325 1.006213 1.299671 1.070268 1.273999 1.457581 1.097452 1.281364 1.089831 1.406455 1.064787 1.451113 1.498012 1.107838 1.167411 1.102810 1.323508 1.084891 1.173230 1.432555 1.398886 1.687099 1.478213 1.347488 1.594987 1.351285 1.425167 1.381423 1.419000 1.443838 1.318523 1.572196 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57.414746 57.397348 57.392024 57.403299 57.398590 57.392359 57.388715 57.396515 57.386050 57.379661 57.396024 57.381279 57.396739 80.059584 105.848717 105.838957 8.978131882568D+02 PT33494.500S Sat Sep 2 07:28:32 2017 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 O O 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 -0.221038 -0.210159 0.004347 0.383551 -0.307598 -0.397109 -0.768629 -0.768865 -0.355806 0.182629 0.410540 -0.797220 -0.819646 -0.431940 0.509178 -0.540154 -0.399022 0.405727 -0.211741 -0.383944 -0.272730 0.297252 0.276756 0.227440 0.221102 0.221425 0.219733 0.229574 0.221271 0.218451 0.217728 0.219749 0.231956 0.224645 0.220106 0.251488 0.228327 0.231576 0.267968 0.252426 0.244559 0.266097 0.00000 -9.96109 -9.95249 -9.93910 -9.93709 -9.93657 -9.93589 -9.93004 -9.92793 -9.92295 -9.92035 -9.91322 -9.89767 -9.89540 -9.89118 -9.89048 -9.88542 -1.00431 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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 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 -18.80733 -18.76040 -14.01994 -10.03001 -9.96667 -9.96109 -9.95249 -9.93910 -9.93709 -9.93657 -9.93589 -9.93004 -9.92793 -9.92295 -9.92035 -9.91322 -9.89767 -9.89540 -9.89118 -9.89048 -9.88542 -1.00431 -0.92827 -0.84200 -0.80875 -0.80635 -0.73400 -0.73167 -0.71163 -0.67610 -0.65885 -0.63301 -0.62571 -0.62296 -0.59858 -0.58565 -0.55829 -0.51495 -0.50032 -0.48575 -0.48157 -0.45765 -0.44906 -0.43952 -0.42474 -0.42249 -0.41027 -0.40848 -0.40322 -0.38916 -0.38504 -0.38025 -0.37583 -0.36580 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1.13246 0.85920 0.95423 0.90854 0.96168 1.23767 1.19922 0.15542 0.45334 0.40036 1.13251 0.85918 0.97042 0.86630 1.29876 1.04102 1.04404 0.45808 0.36024 0.25661 1.16045 0.82962 0.95350 0.76597 0.91422 0.81343 0.97326 0.20450 0.21953 0.18574 1.17435 0.81409 0.73751 0.43402 0.83122 0.85758 0.88462 0.06591 -0.04846 -0.06012 1.17427 0.81406 0.73428 0.58370 0.83728 0.87795 0.92712 0.10938 0.09963 0.10534 1.17421 0.81411 0.72992 0.58629 0.82253 0.91530 0.92780 0.03762 0.17198 0.21005 1.17422 0.81429 0.72373 0.71936 0.92786 0.93392 0.85849 0.21534 0.23839 0.14187 1.17424 0.81429 0.72614 0.70989 0.91382 0.89182 0.90816 0.20870 0.18942 0.19911 1.17440 0.81401 0.75192 0.49790 0.81287 0.92317 0.87046 0.22439 0.03756 0.16573 1.17466 0.81388 0.80651 0.24615 0.84861 0.75575 0.83023 0.02298 0.13645 0.07756 1.17447 0.81405 0.75562 0.38841 0.78501 0.90451 0.84976 0.13809 -0.10086 -0.07491 1.17423 0.81430 0.72514 0.72888 0.90779 0.92881 0.88443 0.20601 0.25483 0.16632 1.17421 0.81430 0.72364 0.73096 0.92123 0.89373 0.91249 0.21949 0.19738 0.20817 1.17438 0.81408 0.74114 0.71614 0.75257 0.91296 0.93356 0.09335 0.14602 0.19627 1.17439 0.81400 0.75963 0.36296 0.82332 0.90264 0.86272 0.08805 -0.18939 -0.07940 1.17440 0.81391 0.75357 0.59727 0.81595 0.92508 0.86434 0.20098 0.18226 0.19020 1.17442 0.81400 0.75797 0.57090 0.81402 0.91222 0.87392 0.20746 0.01418 0.21853 1.17431 0.81407 0.75579 0.38486 0.83829 0.93774 0.85118 0.10395 -0.26729 0.01534 1.17441 0.81413 0.75661 0.51899 0.81138 0.93612 0.86141 0.14906 0.08727 0.10187 1.17442 0.81402 0.75595 0.57527 0.81060 0.93349 0.85567 0.17640 0.15010 0.12485 1.17460 0.81364 0.78747 0.33791 0.84982 0.78731 0.89152 0.18429 0.26417 0.16769 0.51406 0.22747 0.51132 0.22123 0.50686 0.23183 0.50898 0.27769 0.50929 0.28166 0.50812 0.26972 0.51323 0.27283 0.50945 0.26728 0.51668 0.28193 0.50732 0.27513 0.50722 0.27256 0.51174 0.25993 0.50691 0.27037 0.50701 0.27158 0.51364 0.25063 0.51435 0.25785 0.50814 0.25213 0.51292 0.22431 0.51012 0.20955 0.51444 0.24719 0.51308 0.22680 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 O O 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 -0.262118 -0.287169 -0.020212 0.309281 -0.262996 -0.389811 -0.747483 -0.735589 -0.272404 0.287201 0.365853 -0.790744 -0.795589 -0.480471 0.481088 -0.517971 -0.357629 0.391778 -0.211235 -0.370791 -0.258402 0.258474 0.267444 0.261309 0.213323 0.209051 0.222160 0.213940 0.223270 0.201395 0.217542 0.220212 0.228326 0.222712 0.221406 0.235728 0.227792 0.239736 0.262767 0.280335 0.238373 0.260121 0.00000 1.51031025e+00 3.05104998e-01 8.77709858e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8388 0.7755 2.2309 4.5072 -137.7196 -113.3732 -137.4482 -6.6544 -21.3710 -6.8582 -8.2060 16.1405 -7.9345 -6.6544 -21.3710 -6.8582 80.1252 -9.1530 96.0641 -17.8980 60.8605 112.7259 43.5660 28.8243 38.2978 40.2865 -8910.3112 -2529.1788 -1852.0699 -1381.9010 -747.9115 -906.5490 -456.8501 -410.7061 -549.7797 -1744.4964 -1983.0023 -755.6794 -343.4581 -127.5546 -480.4723 0 -902.4693943 3.222E-9 6.177E-6 -6.1009261,12.000066,-5.8991398,-4.9473768,-15.8888325,-5.0989338 C01 [X(C18H21N1O2)] 1.5103103 0.305105 0.8777099 @ 0.000010153 0.000001089 0.000006205 0.000002209 -0.000007135 0.000012812 0.000005777 -0.000002018 0.000003382 -0.000004244 0.000001294 0.000004326 0.000010897 -0.000006048 0.000002261 -0.000003493 -0.000001669 0.000007108 0.000000395 -0.000000807 -0.000002016 -0.000001903 0.000002710 0.000001399 -0.000016544 0.000029646 0.000006654 -0.000015951 0.000008817 -0.000029595 0.000000959 -0.000014728 -0.000000990 0.000010335 0.000002137 0.000001059 0.000006667 -0.000002936 -0.000003540 -0.000003359 -0.000012708 -0.000003074 0.000000182 0.000009533 -0.000006459 0.000001754 -0.000004413 0.000007542 0.000004738 -0.000010437 0.000010126 0.000003657 -0.000008401 -0.000011622 0.000004056 0.000005511 0.000000233 -0.000004604 0.000004366 -0.000005628 -0.000001930 -0.000001789 -0.000004750 -0.000001223 0.000003154 0.000002970 -0.000001041 -0.000000549 0.000000007 -0.000002273 -0.000000839 0.000001120 -0.000002255 -0.000001328 -0.000000236 -0.000002001 0.000000515 0.000001293 0.000000556 0.000001431 0.000004192 -0.000003190 0.000000890 0.000003379 -0.000001644 0.000000073 0.000003658 0.000000125 -0.000000453 0.000002102 -0.000001138 0.000001812 -0.000000423 0.000002486 0.000004870 -0.000003268 -0.000002268 0.000002180 0.000001361 0.000000650 0.000005952 -0.000002005 0.000000273 -0.000000216 -0.000001247 0.000002471 0.000005169 -0.000001588 -0.000001254 -0.000002738 -0.000000438 -0.000001182 -0.000001355 0.000002785 -0.000000309 -0.000002168 -0.000001018 0.000000505 -0.000003428 -0.000003175 0.000001463 -0.000002833 -0.000002992 0.000001500 -0.000002153 -0.000001911 262.19809999999984 AuxInfo=1/0/N:12,13,7,8,19,20,17,9,16,21,14,11,18,15,5,6,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,17.3,19.1,20.1/rA:42OO1N1CCCCCC3C3C3CCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s18s19;s3s18;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000158127 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:12,13,7,8,19,20,17,9,16,21,14,11,18,15,5,6,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,17.3,19.1,20.1/rA:42OO1N1CCCCCC3C3C3CCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s18s19;s3s18;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12810.inp" -scrdir="/scratch/" chk=000158127-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000158127 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000046 0.116568 0.026583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.248319e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1535.1953778186 252 588 252 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 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 0 262.19809999999984 AuxInfo=1/0/N:12,13,7,8,19,20,17,9,16,21,14,11,18,15,5,6,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,17.3,19.1,20.1/rA:42OO1N1CCCCCC3C3C3CCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s18s19;s3s18;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340450 0.000000 6.681895 8.112238 0.000000 3.752880 3.201744 9.998747 0.000000 3.766422 3.062019 9.293770 1.534213 0.000000 2.368316 2.455234 8.438852 1.563048 1.576128 0.000000 4.325206 3.128119 10.807137 1.527518 2.621957 2.672321 0.000000 4.695579 4.641552 10.806453 1.528933 2.649847 2.611959 2.556561 0.000000 4.736722 4.402565 9.481334 2.667761 1.484965 2.653235 3.927133 3.130028 0.000000 1.409122 1.260332 7.698119 2.670520 2.616010 1.477126 3.123102 3.913816 3.830891 0.000000 5.635730 5.131585 9.580290 3.923935 2.548184 3.808904 5.008395 4.456274 1.367387 4.744351 0.000000 6.833383 6.593138 10.139429 5.150936 3.925510 5.058145 6.335776 5.342883 2.509417 6.095158 1.519632 0.000000 5.927671 4.982985 9.493555 4.603394 3.117378 4.404084 5.362727 5.484446 2.557543 4.941603 1.518320 2.556767 0.000000 1.502999 2.757980 6.079870 5.052272 5.022560 3.760268 5.331614 6.101182 6.053043 2.469799 6.810724 8.047143 6.853624 0.000000 2.493082 3.373224 4.921063 5.904576 5.489507 4.493661 6.297685 7.040831 6.320798 3.261160 6.802119 7.962898 6.633372 1.514731 0.000000 3.338052 4.683026 3.568359 6.880122 6.399049 5.368661 7.463581 7.861510 7.006308 4.349905 7.414082 8.389086 7.337216 2.539590 1.413255 0.000000 3.349817 3.251300 5.463549 6.117079 5.491922 4.846179 6.357985 7.431473 6.337098 3.581220 6.608228 7.834906 6.128602 2.547826 1.419784 2.444321 0.000000 4.588257 5.629019 2.636708 7.892861 7.193919 6.379475 8.512228 8.920666 7.641105 5.420428 7.813422 8.677067 7.566382 3.848004 2.459716 1.420954 2.826849 0.000000 4.590522 4.500584 4.911449 7.230813 6.394916 5.940380 7.554017 8.537893 7.028483 4.818398 7.050496 8.140792 6.398723 3.846785 2.458220 2.826158 1.412556 2.447283 0.000000 5.104441 5.553533 3.566770 8.048873 7.192313 6.629832 8.551640 9.228034 7.651970 5.616489 7.643113 8.558395 7.125793 4.360496 2.845768 2.461242 2.449543 1.422439 1.409873 0.000000 5.676050 6.971646 1.196144 9.008659 8.303181 7.459513 9.744464 9.908353 8.595148 6.631772 8.724472 9.412834 8.572643 5.018707 3.775082 2.479605 4.267408 1.440565 3.764874 2.479218 0.000000 3.992732 2.659330 9.344513 2.207135 1.096346 2.222532 2.702827 3.547862 2.198158 2.684698 2.786433 4.292927 2.780367 5.007845 5.338367 6.378867 5.072454 7.078631 5.922691 6.876423 8.289384 0.000000 2.437038 3.346710 8.087344 2.262570 2.287297 1.093187 3.562601 2.720661 2.837159 2.166421 4.012617 5.021175 4.852513 3.936310 4.644524 5.262376 5.234847 6.291268 6.263003 6.737264 7.208538 3.130827 0.000000 4.094949 2.382510 10.389639 2.191941 2.768749 2.827694 1.102232 3.517609 4.201414 2.794528 5.106354 6.549652 5.158503 4.870735 5.722952 6.988050 5.602238 7.970126 6.780093 7.878556 9.277230 2.439592 3.869233 0.000000 5.397694 4.064820 11.789540 2.165975 3.088017 3.558882 1.106326 2.824381 4.166882 4.150712 5.134014 6.378339 5.473213 6.411135 7.315896 8.490275 7.272353 9.484319 8.404207 9.444929 10.724708 3.100961 4.404371 1.793325 0.000000 4.408768 3.530476 11.063770 2.180862 3.524217 3.149461 1.106631 2.801860 4.809926 3.444983 5.983530 7.267156 6.414168 5.332288 6.498605 7.649079 6.722016 8.812856 8.013539 8.973545 10.019134 3.713221 3.880672 1.787442 1.788414 0.000000 5.712241 5.367076 11.776716 2.176169 3.103118 3.510609 2.855036 1.106452 3.370324 4.799976 4.548303 5.319438 5.575149 7.092441 7.987180 8.850498 8.259784 9.858029 9.325131 10.075508 10.868866 3.880250 3.722351 3.866117 2.675701 3.207299 0.000000 4.727594 5.078642 10.382016 2.206248 2.843800 2.733070 3.524999 1.103703 2.879314 4.158549 4.185936 4.850957 5.414980 6.211303 7.042287 7.688820 7.529893 8.696592 8.550988 9.092777 9.564057 3.898716 2.430032 4.374547 3.855527 3.801884 1.786542 0.000000 4.793440 4.934571 11.089292 2.173128 3.544484 3.107844 2.774343 1.105641 4.181663 4.190424 5.527950 6.416651 6.517039 6.124269 7.244184 8.062711 7.766019 9.232684 8.968098 9.643373 10.204295 4.367747 3.137929 3.785727 3.133901 2.562292 1.789008 1.782610 0.000000 5.051863 5.102426 9.788095 2.876381 2.203295 2.959753 4.293733 2.779175 1.099695 4.330664 2.111374 2.666642 3.527058 6.475995 6.857773 7.428740 7.064203 8.132830 7.797304 8.305256 8.979085 3.141071 2.797084 4.791433 4.514664 5.022404 3.014174 2.203911 3.803607 0.000000 7.764304 7.285825 11.114076 5.764992 4.581643 5.882240 6.802579 5.935225 3.250566 6.912241 2.178861 1.108466 2.825948 8.957051 8.868697 9.359366 8.628004 9.607462 8.894804 9.383758 10.374816 4.813446 5.956645 7.011354 6.677251 7.783550 5.722460 5.552198 7.031417 3.456460 0.000000 7.026261 6.947030 9.541591 5.902241 4.579978 5.549164 7.121218 6.182855 3.241224 6.437626 2.177617 1.108448 2.833892 8.141002 7.867619 8.140984 7.720758 8.267190 7.853185 8.127475 8.889491 4.879326 5.428018 7.238962 7.268597 8.041474 6.281601 5.616101 7.224524 3.435771 1.776323 0.000000 6.927038 6.946892 10.396955 5.107978 4.118742 5.084290 6.411958 4.990394 2.634852 6.285652 2.187559 1.103841 3.515899 8.246625 8.296693 8.663365 8.344404 9.055552 8.748901 9.097936 9.722893 4.725703 4.864735 6.792632 6.458737 7.244316 4.953969 4.339293 6.017259 2.316529 1.790468 1.790461 0.000000 6.156251 5.420897 8.862147 5.435586 3.905145 4.968653 6.262407 6.325472 3.287699 5.354466 2.167678 2.800498 1.108123 6.962232 6.510560 7.053642 5.955596 7.088328 5.995644 6.581518 7.998784 3.592144 5.295516 5.988656 6.476295 7.277067 6.516013 6.140260 7.335835 4.166415 3.147509 2.624180 3.819589 0.000000 6.937527 5.792259 10.519329 5.234664 3.861308 5.289183 5.839153 6.039296 3.272329 5.863563 2.172638 2.836655 1.108299 7.850784 7.648072 8.395311 7.052136 8.587198 7.277121 8.058137 9.601414 3.451102 5.793943 5.650655 5.749318 6.931039 5.938362 6.045230 7.097536 4.164095 2.655126 3.214292 3.842476 1.775521 0.000000 5.309766 4.061069 9.252590 4.156699 2.725068 3.925874 4.698698 5.283942 2.739577 4.221060 2.203007 3.525631 1.101598 6.122812 5.949378 6.809484 5.350976 7.114394 5.730486 6.619323 8.246935 2.055451 4.572725 4.319579 4.888794 5.744773 5.458478 5.389100 6.234905 3.827432 3.853663 3.839778 4.373026 1.783795 1.787844 0.000000 2.053342 3.733599 5.978193 5.662194 5.801028 4.391745 5.978974 6.518811 6.777849 3.279380 7.617105 8.777208 7.792502 1.101222 2.179207 2.687685 3.435608 4.091595 4.611667 4.879996 5.039262 5.922020 4.362407 5.644276 7.081977 5.815006 7.566272 6.565285 6.392717 7.061072 9.734439 8.858392 8.871906 7.890703 8.812759 7.118993 0.000000 2.124864 2.400410 6.954435 5.045036 5.145169 3.993732 5.000886 6.208452 6.354862 2.567343 7.128481 8.473691 7.050509 1.103464 2.174386 3.407460 2.708901 4.595506 4.096561 4.870433 5.854807 4.970453 4.415926 4.401986 6.053011 4.941561 7.129214 6.506420 6.181178 6.863926 9.304347 8.657254 8.729211 7.260101 7.965812 6.196274 1.813256 0.000000 3.413845 5.192995 3.540417 7.059038 6.734426 5.540578 7.721288 7.869224 7.302958 4.651280 7.832896 8.734829 7.948198 2.750981 2.180309 1.095636 3.441207 2.179148 3.921750 3.450236 2.697645 6.873935 5.252723 7.373957 8.780843 7.794173 8.911902 7.621778 7.966528 7.574803 9.758114 8.506723 8.877532 7.708622 9.034611 7.481192 2.476453 3.739039 0.000000 3.405803 2.570154 6.558607 5.646259 5.090545 4.576608 5.669136 7.059613 6.097612 3.254416 6.405344 7.749419 5.837179 2.740128 2.172627 3.431397 1.095169 3.921906 2.184095 3.444275 5.362465 4.520645 5.176103 4.806194 6.529589 6.060045 7.812188 7.307062 7.395514 6.903550 8.459805 7.764980 8.297953 5.822600 6.675795 4.928082 3.758088 2.501131 4.340051 0.000000 5.402827 4.885338 5.732332 7.645891 6.719016 6.485463 7.863430 9.024954 7.335019 5.398776 7.208600 8.305757 6.343637 4.722391 3.448391 3.920973 2.176048 3.439667 1.094824 2.171456 4.647481 6.096969 6.925855 7.007536 8.620182 8.406245 9.723883 9.100019 9.521012 8.200937 8.951821 8.012648 9.023451 5.907731 7.103406 5.646306 5.565635 4.800487 5.016572 2.515864 0.000000 6.164732 6.534338 3.540486 8.981416 8.025848 7.579188 9.507806 10.158967 8.371525 6.628390 8.214534 9.022963 7.602105 5.455008 3.940277 3.450334 3.445676 2.181711 2.183580 1.094552 2.699406 7.675111 7.673367 8.817616 10.360827 9.981791 10.972923 9.987429 10.626818 9.043247 9.801848 8.486900 9.617800 6.933509 8.476010 7.173977 5.952937 5.946131 4.349528 4.355600 2.513219 0.000000 C18H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:12,13,7,8,19,20,17,9,16,21,14,11,18,15,5,6,10,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,17.3,19.1,20.1/rA:42OO1N1CCCCCC3C3C3CCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s16;s17;s18s19;s3s18;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4121107 0.1445181 0.1245456 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= 14196 NPrTT= 72135 LenC2= 12079 LenP2D= 37527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.24D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 237 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -902.070924651426 -902.201727306655 -0.130802655229 -902.259173711963 -0.057446405307 -901.684484153043 0.574689558920 -902.423995058281 -0.739510905237 -902.467123862048 -0.043128803768 -902.469284534635 -0.002160672587 -902.469354007210 -0.000069472575 -902.469372994505 -0.000018987295 -902.469385877386 -0.000012882881 -902.469387983740 -0.000002106354 -902.469390453283 -0.000002469543 -902.469388565647 0.000001887636 -902.469391048462 -0.000002482815 -902.469391147456 -0.000000098994 -902.469391148686 -0.000000001231 -902.469391149045 -0.000000000359 -902.469391149119 -0.000000000074 -902.469391149136 -0.000000000017 -902.469391149 19 8.978131721289e+02 -5.170018653602e+03 1.834540712505e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212590 IEndB= 212590 NGot= 402653184 MDV= 402520991 LenX= 402520991 LenY= 402457046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.48D+02 9.98D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.38D+02 3.79D+00. 126 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 7.42D-01 7.93D-02. 126 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 4.61D-04 2.87D-03. 77 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 6.91D-08 4.90D-05. 5 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 4.04D-12 3.00D-07. 1 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.30D-15 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 587 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.849 21.908 215.223 -18.517 6.817 185.657 368.737 58.477 376.528 -64.331 18.988 388.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4942.600S Sat Sep 2 07:49:23 2017 -18.80732 -18.76038 -14.01995 -10.02999 -9.96667 -9.96109 -9.95250 -9.93912 -9.93710 -9.93657 -9.93588 -9.93003 -9.92794 -9.92295 -9.92034 -9.91322 -9.89766 -9.89540 -9.89117 -9.89048 -9.88543 -1.00430 -0.92825 -0.84201 -0.80875 -0.80636 -0.73400 -0.73167 -0.71163 -0.67610 -0.65885 -0.63301 -0.62570 -0.62296 -0.59859 -0.58565 -0.55829 -0.51495 -0.50032 -0.48574 -0.48157 -0.45765 -0.44906 -0.43952 -0.42473 -0.42249 -0.41027 -0.40847 -0.40322 -0.38916 -0.38503 -0.38024 -0.37582 -0.36580 -0.35847 -0.35610 -0.34717 -0.34228 -0.34059 -0.33927 -0.33388 -0.32834 -0.32290 -0.31773 -0.31283 -0.30536 -0.30288 -0.29912 -0.29077 -0.28330 -0.26125 -0.25005 -0.24947 -0.24347 -0.23018 -0.19639 -0.08807 -0.06842 -0.05510 -0.01750 -0.00910 0.01244 0.06548 0.07101 0.07819 0.08223 0.08816 0.09169 0.09460 0.10142 0.10590 0.10830 0.11394 0.12205 0.12390 0.12618 0.12989 0.13875 0.14002 0.14285 0.14426 0.15619 0.15833 0.16588 0.17285 0.17417 0.18339 0.18592 0.18906 0.19416 0.20301 0.20545 0.20938 0.21263 0.22329 0.22559 0.22881 0.23624 0.23963 0.24324 0.24679 0.25089 0.26051 0.26176 0.27188 0.27556 0.28105 0.28489 0.28746 0.29410 0.29626 0.31205 0.32346 0.32806 0.33104 0.33416 0.33768 0.34637 0.35431 0.35902 0.36394 0.36540 0.36827 0.37084 0.37502 0.38813 0.39006 0.39226 0.39533 0.40544 0.40893 0.42022 0.42597 0.43518 0.43809 0.44403 0.44784 0.45346 0.46183 0.46562 0.48046 0.49399 0.50461 0.51107 0.52100 0.52445 0.52981 0.54483 0.55570 0.57384 0.59028 0.59744 0.61065 0.62331 0.62487 0.63569 0.63933 0.65236 0.67940 0.69275 0.70103 0.73230 0.75349 0.76232 0.78320 0.79698 0.83324 0.84200 0.85578 0.85854 0.86091 0.87048 0.89611 0.93025 0.93732 0.94351 0.96224 0.97449 0.98199 0.99159 1.00002 1.02327 1.03795 1.04180 1.04667 1.05411 1.07387 1.08409 1.09273 1.09997 1.11290 1.12297 1.13788 1.14339 1.15098 1.17253 1.17880 1.19337 1.22454 1.26120 1.27754 1.28431 1.29796 1.32012 1.33921 1.35800 1.41407 1.42882 1.45573 1.70455 1.78361 22.27235 22.34800 22.43691 22.49554 22.52229 22.52718 22.59152 22.60065 22.60392 22.63208 22.64027 22.65074 22.65323 22.66267 22.67265 22.68883 22.75779 22.76911 31.47883 41.51344 41.57316 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 O O 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 -0.262111 -0.287212 -0.020223 0.309353 -0.263149 -0.389903 -0.747359 -0.735734 -0.272212 0.287260 0.365809 -0.790774 -0.795546 -0.480255 0.480488 -0.517979 -0.357314 0.391746 -0.211161 -0.370684 -0.258349 0.258501 0.267491 0.261286 0.213312 0.209026 0.222185 0.213946 0.223299 0.201325 0.217558 0.220218 0.228332 0.222705 0.221410 0.235721 0.227764 0.239722 0.262766 0.280304 0.238357 0.260082 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 O N C C C C C C C C C C C C C C C C C C -0.262111 -0.287212 -0.020223 0.309353 -0.004648 -0.122413 -0.063735 -0.076305 -0.070887 0.287260 0.365809 -0.124665 -0.115709 -0.012769 0.480488 -0.255213 -0.077010 0.391746 0.027196 -0.110603 -0.258349 0.00000 -1.59001055e+00 -2.94236410e-01 7.27815127e-01 2.42848979e+02 2.19080114e+01 2.15223095e+02 -1.85167021e+01 6.81681195e+00 1.85657007e+02 -5.7568 -3.9752 -0.0005 -0.0001 0.0002 6.8491 10.0656 14.5200 22.1949 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8634 14.3851 22.0316 33.7711 60.3613 87.4872 98.4743 116.2937 121.3295 133.3506 140.3010 165.5261 172.8580 176.1476 185.3047 223.2184 236.8298 246.4899 266.9204 283.1607 328.7546 338.1133 358.5248 373.3058 382.8811 413.6139 420.2169 452.9992 456.3209 483.5751 505.3773 509.1832 552.5073 560.0826 617.8650 647.1863 678.2761 698.5874 720.8541 731.8826 806.1823 818.0744 821.0500 844.6057 854.8443 875.8622 907.4019 927.8533 945.8087 946.4704 950.5409 961.5918 976.5260 987.8216 989.6007 996.7519 1002.1020 1013.0489 1035.9684 1052.4594 1074.4737 1081.7889 1099.9761 1114.7083 1125.6148 1160.7687 1165.7159 1188.0983 1194.6479 1235.2294 1242.7987 1253.6283 1288.3400 1314.4614 1323.5835 1346.1779 1368.1592 1377.0912 1387.4485 1389.1904 1399.7956 1402.1467 1418.5155 1432.5428 1454.2599 1460.5272 1463.0420 1465.9446 1471.9418 1473.1152 1474.2668 1476.3241 1483.2163 1492.4959 1586.8953 1610.8318 1613.1752 1683.4283 2179.1602 2957.4307 2965.5113 2975.7442 2978.8057 3028.7991 3033.3797 3037.5096 3059.8651 3067.4797 3077.4713 3081.2124 3095.2062 3095.8872 3098.9243 3111.9699 3120.0108 3142.4793 3147.2562 3155.3823 3157.6244 3172.2822 3.7401 4.5889 4.3057 4.5441 4.6145 4.5071 3.0396 1.4572 2.6259 5.9508 2.8051 3.9720 1.3433 1.9792 1.2883 1.6504 2.7338 3.3886 2.9520 3.5226 3.3470 3.0612 2.5481 2.4532 4.4292 2.5933 2.9444 7.4070 2.6202 3.6777 3.3536 3.0101 6.0874 6.0226 4.3516 6.3458 4.9232 2.4114 4.4083 4.9071 3.3353 2.1178 2.6301 2.7656 2.0073 2.9555 3.2889 1.7021 1.5073 1.7542 1.4751 1.6362 1.5040 5.5039 1.2570 1.7672 1.3967 1.6656 1.7740 1.6584 1.3700 1.5990 1.7090 2.2125 1.8429 1.7850 2.5997 1.0949 2.0484 1.1688 2.3909 3.5774 1.7790 1.2760 1.6858 1.3306 1.6627 7.2646 1.2425 1.2757 1.2460 1.2788 2.1719 2.9455 1.0502 1.1482 1.0542 1.0502 1.0560 1.0489 2.3428 1.0803 1.1309 1.0713 5.8677 7.6078 6.8868 6.3571 12.6329 1.0372 1.0389 1.0367 1.0365 1.0970 1.0963 1.0586 1.0990 1.0988 1.0985 1.0985 1.0890 1.0956 1.0984 1.1075 1.0875 1.0872 1.0929 1.0893 1.0932 1.0999 0.0001 0.0006 0.0012 0.0031 0.0099 0.0203 0.0174 0.0116 0.0228 0.0623 0.0325 0.0641 0.0236 0.0362 0.0261 0.0485 0.0903 0.1213 0.1239 0.1664 0.2131 0.2062 0.1930 0.2014 0.3826 0.2614 0.3063 0.8955 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