Gaussian 09 GINC-KIMIK2070 CBGUSER 000211393 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.21369999999973 0 1 AuxInfo=1/0/N:22,23,26,25,21,17,13,19,24,15,14,12,18,9,10,20,16,11,8,7,6,4,1,5,3,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:50OOOO1ONN2CC3C3C3C3C3CCC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s2s4s8;s9;s9;s2;s6s14;s3s12;s10;s7s10;s13;s5s16s19;s17;s6;s6;s7s21;s3;s5;s12;s13;s14;s14;s15;s15;s17;s1;s19;s18;s21;s22;s22;s22;s23;s23;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26664.inp" -scrdir="/scratch/" chk=000211393.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000211393 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 21 21 22 22 22 23 23 23 24 25 25 25 26 26 26 8 34 11 14 16 25 11 20 26 15 22 23 18 24 9 10 11 12 13 17 18 16 27 19 28 15 29 30 31 32 20 21 33 36 20 35 24 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4318 0.9908 1.3674 1.4658 1.3762 1.4493 1.2063 1.3836 1.4488 1.4973 1.4924 1.4931 1.3553 1.3597 1.5195 1.5172 1.5526 1.403 1.3964 1.4007 1.4103 1.3983 1.095 1.4008 1.0932 1.5334 1.1022 1.105 1.1123 1.1117 1.4249 1.3969 1.095 1.0997 1.3947 1.0869 1.4043 1.0877 1.1022 1.0997 1.1024 1.102 1.1001 1.1019 1.0963 1.095 1.0959 1.0951 1.0938 1.0939 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 8 11 16 20 15 15 22 18 1 1 1 9 9 10 8 8 12 8 8 17 2 2 4 9 9 16 9 9 19 2 2 2 15 15 29 6 6 6 14 14 31 3 3 12 10 10 21 7 7 10 13 13 20 5 5 16 17 17 24 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 3 3 3 45 45 46 5 5 5 48 48 49 1 2 3 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 34 14 25 26 22 23 23 24 9 10 11 10 11 11 12 13 13 17 18 18 4 8 8 16 27 27 19 28 28 15 29 30 29 30 30 14 31 32 31 32 32 12 20 20 21 33 33 10 36 36 20 35 35 16 19 19 24 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 45 46 47 46 47 47 48 49 50 49 50 50 111.2299 118.4429 118.1117 117.3778 111.0565 110.8862 110.4831 118.1649 105.4847 109.9609 108.9585 111.388 111.7267 109.2391 120.2606 119.4273 120.2923 122.0754 119.3498 118.5342 122.9514 108.2907 128.7083 119.8236 121.4992 118.6726 120.3496 119.8766 119.7726 108.3981 109.0584 101.465 113.1436 113.027 111.0112 106.2498 114.0763 111.2429 110.1038 109.229 105.917 112.5974 127.6419 119.7606 119.2156 120.4983 120.2861 122.6333 116.6666 120.6997 119.983 119.0112 121.0057 115.2498 124.96 119.7901 118.8277 120.5993 120.5726 109.0342 115.0021 108.8452 108.5506 106.9128 108.1985 108.7128 114.9459 109.3922 108.3299 107.1508 108.0338 122.6159 115.9454 121.4385 110.1015 101.7565 110.0878 111.73 111.0887 111.7097 110.3743 110.3947 101.6145 111.9728 111.0195 111.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 34 34 34 14 14 11 11 11 25 25 16 16 16 26 26 20 20 20 22 22 22 23 23 23 15 15 15 23 23 23 15 15 15 22 22 22 24 24 18 18 1 1 10 10 11 11 1 1 9 9 11 11 1 1 9 9 10 10 8 8 13 13 8 8 12 12 8 8 18 18 8 8 17 17 9 9 27 27 9 9 28 28 2 2 2 29 29 29 30 30 30 3 3 12 12 10 10 33 33 13 13 35 35 17 17 37 37 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 8 8 8 11 11 14 14 14 16 16 25 25 25 20 20 26 26 26 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 18 18 24 24 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 24 24 24 24 9 10 11 4 8 15 29 30 12 20 45 46 47 16 19 48 49 50 14 31 32 14 31 32 38 39 40 38 39 40 41 42 43 41 42 43 10 36 21 44 12 13 12 13 12 13 17 18 17 18 17 18 2 4 2 4 2 4 16 27 16 27 19 28 19 28 21 33 21 33 7 36 7 36 3 20 3 20 20 35 20 35 6 31 32 6 31 32 6 31 32 5 19 5 19 24 37 24 37 5 16 5 16 7 44 7 44 164.1152 -75.6713 44.0277 -2.6831 179.6757 -79.3016 44.2811 161.4833 -179.5707 0.5067 61.268 179.8792 -61.539 -179.0748 1.0578 -62.59 61.7365 179.5733 144.1739 -94.3344 25.3994 -92.5791 28.9127 148.6465 -61.247 60.9092 -177.5375 175.2748 -62.569 58.9843 172.9521 -65.4626 56.253 -63.4712 58.1142 179.8297 0.5923 -179.1755 0.0946 179.94 -162.3517 19.2612 78.3774 -100.0097 -44.1033 137.5097 163.176 -19.1772 -80.2534 97.3934 43.6479 -138.7053 -13.2333 169.3033 -129.3863 53.1503 106.9123 -70.5512 -178.1359 2.6453 0.2371 -178.9817 178.288 -2.1119 -0.0986 179.5016 178.59 -1.4515 0.9248 -179.1167 -178.8394 0.9192 -1.1091 178.6495 179.9424 -0.1282 -0.8168 179.1126 -0.1505 179.9191 -179.7511 0.3185 -170.951 65.0498 -50.8607 67.9571 -56.0422 -171.9526 -59.2979 176.7028 60.7924 -0.0755 179.7992 -179.9932 -0.1185 -0.2901 179.9426 179.7513 -0.016 -179.8808 0.2574 0.0482 -179.8136 -0.2397 179.9232 179.5277 -0.3094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 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= 20910 NPrTT= 106648 LenC2= 17188 LenP2D= 52030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.02D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00181 0.00253 0.00281 0.00386 0.00412 0.00472 0.00513 0.00724 0.00998 0.01050 0.01061 0.01534 0.01564 0.01823 0.01901 0.01939 0.01947 0.01991 0.02013 0.02080 0.02089 0.02101 0.02106 0.02118 0.02126 0.02143 0.02163 0.02235 0.02273 0.02350 0.02488 0.04426 0.04867 0.05131 0.05321 0.05606 0.06825 0.06886 0.07212 0.07309 0.07921 0.08332 0.08805 0.09177 0.09959 0.10039 0.10614 0.10732 0.11564 0.12364 0.13388 0.15375 0.15558 0.15874 0.15909 0.15963 0.15989 0.15998 0.16002 0.16005 0.16008 0.16023 0.16035 0.16050 0.16101 0.16117 0.16148 0.16203 0.16349 0.16366 0.16513 0.18170 0.18192 0.18757 0.19590 0.21688 0.22036 0.22502 0.23047 0.23389 0.23729 0.23922 0.24288 0.24526 0.25174 0.25511 0.25829 0.26140 0.27915 0.29136 0.29475 0.29648 0.30514 0.31514 0.32238 0.32525 0.32834 0.33159 0.33232 0.33339 0.33434 0.33458 0.33492 0.33532 0.33615 0.33725 0.33837 0.33934 0.33972 0.34082 0.34099 0.34141 0.34233 0.34312 0.34373 0.34476 0.34545 0.34646 0.35071 0.35252 0.36398 0.37277 0.38579 0.39126 0.39984 0.41241 0.42134 0.42682 0.44101 0.44208 0.44997 0.45317 0.45741 0.46206 0.46456 0.49063 0.49633 0.50397 0.52018 0.53080 0.53537 0.61768 0.93137 RFO step: Lambda=-3.74194922D-08. 1 2 3 0.00120806 0.00000142 0.00000000 0.00000126 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 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.76742 1.87690 2.63586 2.82961 2.65592 2.79187 2.35847 2.65654 2.77060 2.79440 2.78955 2.79423 2.58488 2.58025 2.93509 2.91104 2.94132 2.67418 2.66996 2.67512 2.67882 2.66663 2.06916 2.66491 2.06598 2.91134 2.08418 2.07762 2.10953 2.08754 2.70086 2.66565 2.06623 2.06410 2.67433 2.06757 2.67126 2.06825 2.08668 2.11473 2.08815 2.08726 2.11381 2.08466 2.07173 2.08178 2.08002 2.09321 2.09247 2.09140 2.07847 1.87494 2.04177 2.06362 2.05013 1.98706 1.97730 1.95857 2.04920 1.91925 1.86825 1.91951 1.94837 1.89465 1.91386 2.14588 2.06052 2.07619 2.11981 2.10300 2.06033 2.15984 1.91820 2.20463 2.11661 2.12697 2.03960 2.10144 2.07655 2.10520 1.92265 1.88906 1.82915 1.94990 1.94050 1.92816 1.90819 1.96779 1.90321 1.91157 1.89771 1.87400 2.02695 2.16811 2.08543 2.07749 2.10690 2.09879 2.15646 2.03548 2.09120 2.10801 2.07830 2.09672 2.03870 2.16604 2.07830 2.07476 2.10940 2.09902 1.91875 1.98205 1.90898 1.88844 1.88210 1.88066 1.91254 1.96914 1.92927 1.88888 1.88198 1.87949 2.14811 2.02254 2.11254 1.93958 1.82769 1.92634 1.93319 1.91911 1.91624 1.94486 1.93918 1.83287 1.91474 1.91485 1.91580 1.48634 -2.67731 -0.59922 -0.02598 3.08297 -1.51947 0.61707 2.67491 2.31414 -0.90698 1.11933 -3.07582 -1.01459 -3.06869 0.05453 -1.11214 1.02888 3.09906 2.56645 -1.58601 0.49371 -1.45089 0.67984 2.75956 -0.95791 1.16049 -3.02134 3.05009 -1.11469 0.98667 2.97071 -1.20669 0.89891 -1.03231 1.07348 -3.10411 -0.00592 -3.13838 0.00510 -3.13740 -2.67146 0.50767 1.54081 -1.56324 -0.57080 2.60833 -2.98350 0.16923 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0.00023 0.00014 0.00004 -0.00012 -0.00004 -0.00048 -0.00019 -0.00045 -0.00016 -0.00042 -0.00013 0.00042 0.00035 0.00037 0.00030 0.00042 0.00035 -0.00027 -0.00023 -0.00032 -0.00028 -0.00024 -0.00021 0.00030 0.00031 0.00001 0.00001 -0.00023 -0.00026 0.00005 0.00002 -0.00005 -0.00007 0.00002 -0.00001 -0.00002 0.00008 -0.00009 0.00001 -0.00010 -0.00008 -0.00010 -0.00008 -0.00005 -0.00014 -0.00002 -0.00011 0.00019 0.00013 0.00019 0.00022 0.00015 0.00021 0.00014 0.00008 0.00013 0.00005 0.00011 0.00002 0.00008 -0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00002 0.00013 0.00007 0.00006 -0.00003 0.00007 -0.00001 -0.00008 -0.00002 -0.00004 0.00005 0.00002 0.00003 0.00002 -0.00004 0.00005 0.00001 0.00010 0.00007 -0.00001 0.00000 -0.00001 -0.00001 0.00012 0.00007 -0.00003 -0.00004 0.00005 -0.00006 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00001 0.00005 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 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-0.00025 0.00006 0.00003 0.00005 0.00068 0.00066 0.00070 0.00031 0.00028 0.00032 0.00011 0.00009 -0.00008 0.00000 -0.00048 -0.00024 -0.00046 -0.00022 -0.00044 -0.00020 0.00079 0.00082 0.00077 0.00081 0.00082 0.00086 -0.00001 -0.00003 -0.00005 -0.00006 -0.00005 -0.00007 0.00026 0.00030 0.00002 0.00006 -0.00021 -0.00021 0.00002 0.00002 0.00006 0.00005 0.00002 0.00001 -0.00012 -0.00010 -0.00009 -0.00006 -0.00020 -0.00004 -0.00024 -0.00008 -0.00004 -0.00011 -0.00004 -0.00010 0.00043 0.00033 0.00039 0.00046 0.00036 0.00042 0.00036 0.00026 0.00032 0.00008 0.00019 -0.00009 0.00002 0.00001 0.00000 0.00002 0.00001 0.00014 0.00002 0.00020 0.00008 0.00002 -0.00006 0.00003 -0.00005 2.76734 1.87688 2.63582 2.82966 2.65593 2.79191 2.35848 2.65649 2.77065 2.79441 2.78965 2.79431 2.58487 2.58025 2.93508 2.91103 2.94144 2.67424 2.66993 2.67509 2.67887 2.66657 2.06916 2.66495 2.06598 2.91133 2.08419 2.07762 2.10958 2.08754 2.70092 2.66566 2.06624 2.06410 2.67430 2.06758 2.67125 2.06825 2.08668 2.11472 2.08814 2.08724 2.11381 2.08465 2.07173 2.08178 2.08000 2.09323 2.09247 2.09140 2.07847 1.87491 2.04169 2.06358 2.05014 1.98687 1.97726 1.95850 2.04920 1.91925 1.86824 1.91951 1.94837 1.89471 1.91381 2.14587 2.06056 2.07615 2.11992 2.10292 2.06029 2.15983 1.91821 2.20463 2.11662 2.12692 2.03965 2.10147 2.07657 2.10514 1.92255 1.88905 1.82912 1.94999 1.94055 1.92816 1.90833 1.96780 1.90314 1.91155 1.89766 1.87398 2.02699 2.16803 2.08545 2.07751 2.10693 2.09874 2.15649 2.03546 2.09121 2.10801 2.07827 2.09676 2.03870 2.16607 2.07828 2.07477 2.10935 2.09906 1.91871 1.98199 1.90895 1.88847 1.88214 1.88071 1.91249 1.96911 1.92931 1.88891 1.88198 1.87951 2.14810 2.02255 2.11254 1.93959 1.82766 1.92624 1.93322 1.91922 1.91620 1.94482 1.93916 1.83288 1.91475 1.91486 1.91582 1.48763 -2.67603 -0.59801 -0.02604 3.08290 -1.52030 0.61628 2.67409 2.31315 -0.90813 1.11705 -3.07807 -1.01695 -3.06824 0.05487 -1.11240 1.02860 3.09879 2.56714 -1.58523 0.49443 -1.45052 0.68029 2.75996 -0.95815 1.16022 -3.02159 3.05016 -1.11465 0.98672 2.97139 -1.20603 0.89960 -1.03201 1.07376 -3.10379 -0.00581 -3.13829 0.00503 -3.13740 -2.67193 0.50744 1.54035 -1.56346 -0.57124 2.60813 -2.98272 0.17005 -0.88166 2.27110 1.21877 -1.91165 0.37674 -2.79855 -1.72379 1.38410 2.42663 -0.74865 -3.09510 0.04390 0.00839 -3.13579 3.09120 -0.04878 -0.01416 3.12905 -3.12743 0.01598 0.00326 -3.13652 3.13253 -0.01845 0.00173 3.13394 3.07938 0.01348 -0.05975 -3.12565 -0.00212 -3.12528 3.13783 0.01467 3.11012 0.94588 -1.09695 1.00988 -1.15436 3.08600 -1.15324 2.96570 0.92287 0.03526 -3.08881 3.09466 -0.02941 -0.00397 3.13843 3.13581 -0.00497 -3.09874 0.02398 0.02423 -3.13624 -0.00023 -3.14094 3.14056 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.007818 0.001208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.420827e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 21 21 22 22 22 23 23 23 24 25 25 25 26 26 26 8 34 11 14 16 25 11 20 26 15 22 23 18 24 9 10 11 12 13 17 18 16 27 19 28 15 29 30 31 32 20 21 33 36 20 35 24 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4645 0.9932 1.3948 1.4974 1.4054 1.4774 1.248 1.4058 1.4661 1.4787 1.4762 1.4786 1.3679 1.3654 1.5532 1.5405 1.5565 1.4151 1.4129 1.4156 1.4176 1.4111 1.0949 1.4102 1.0933 1.5406 1.1029 1.0994 1.1163 1.1047 1.4292 1.4106 1.0934 1.0923 1.4152 1.0941 1.4136 1.0945 1.1042 1.1191 1.105 1.1045 1.1186 1.1032 1.0963 1.1016 1.1007 1.1077 1.1073 1.1067 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 8 11 16 20 15 15 22 18 1 1 1 9 9 10 8 8 12 8 8 17 2 2 4 9 9 16 9 9 19 2 2 2 15 15 29 6 6 6 14 14 31 3 3 12 10 10 21 7 7 10 13 13 20 5 5 16 17 17 24 6 6 6 38 38 39 6 6 6 41 41 42 7 7 21 3 3 3 45 45 46 5 5 5 48 48 49 1 2 3 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 34 14 25 26 22 23 23 24 9 10 11 10 11 11 12 13 13 17 18 18 4 8 8 16 27 27 19 28 28 15 29 30 29 30 30 14 31 32 31 32 32 12 20 20 21 33 33 10 36 36 20 35 35 16 19 19 24 37 37 38 39 40 39 40 40 41 42 43 42 43 43 21 44 44 45 46 47 46 47 47 48 49 50 49 50 50 107.426 116.9846 118.2368 117.4638 113.8501 113.2907 112.2179 117.4107 109.9649 107.0428 109.98 111.6334 108.5553 109.6562 122.9499 118.0589 118.9571 121.4561 120.493 118.048 123.7496 109.9045 126.3162 121.2726 121.8665 116.8607 120.4034 118.9775 120.619 110.16 108.2353 104.8025 111.7212 111.1822 110.4757 109.331 112.7459 109.0461 109.5246 108.7309 107.3723 116.1355 124.2236 119.4864 119.0315 120.7167 120.2517 123.5562 116.6247 119.8171 120.7803 119.0781 120.1331 116.809 124.1051 119.0778 118.8749 120.86 120.2652 109.9361 113.5632 109.3764 108.1996 107.8361 107.7536 109.5802 112.8234 110.5392 108.2251 107.8295 107.6867 123.0776 115.883 121.0394 111.13 104.7189 110.371 110.7635 109.9567 109.7927 111.4323 111.1066 105.0159 109.7062 109.7126 109.7674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 34 34 34 14 14 11 11 11 25 25 16 16 16 26 26 20 20 20 22 22 22 23 23 23 15 15 15 23 23 23 15 15 15 22 22 22 24 24 18 18 1 1 10 10 11 11 1 1 9 9 11 11 1 1 9 9 10 10 8 8 13 13 8 8 12 12 8 8 18 18 8 8 17 17 9 9 27 27 9 9 28 28 2 2 2 29 29 29 30 30 30 3 3 12 12 10 10 33 33 13 13 35 35 17 17 37 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 8 8 8 11 11 14 14 14 16 16 25 25 25 20 20 26 26 26 15 15 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 18 18 24 24 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 24 24 24 9 10 11 4 8 15 29 30 12 20 45 46 47 16 19 48 49 50 14 31 32 14 31 32 38 39 40 38 39 40 41 42 43 41 42 43 10 36 21 44 12 13 12 13 12 13 17 18 17 18 17 18 2 4 2 4 2 4 16 27 16 27 19 28 19 28 21 33 21 33 7 36 7 36 3 20 3 20 20 35 20 35 6 31 32 6 31 32 6 31 32 5 19 5 19 24 37 24 37 5 16 5 16 7 44 7 85.1608 -153.3984 -34.3329 -1.4888 176.6412 -87.0592 35.3558 153.2612 132.5904 -51.9659 64.1327 -176.2315 -58.1317 -175.8228 3.1246 -63.7207 58.9507 177.5632 147.0467 -90.8719 28.2878 -83.1296 38.9517 158.1114 -54.8843 66.4913 -173.1099 174.7576 -63.8669 56.5319 170.2089 -69.1382 51.5036 -59.1472 61.5057 -177.8525 -0.3394 -179.8161 0.2925 -179.7596 -153.0632 29.0875 88.282 -89.5673 -32.7043 149.4464 -170.942 9.6961 -50.5598 130.0783 69.7833 -109.5786 21.5861 -160.3436 -98.7634 79.3069 139.0389 -42.8908 -177.3509 2.4979 0.48 -179.6712 177.1246 -2.7827 -0.8128 179.2799 -179.1918 0.9128 0.1852 -179.7103 179.4876 -1.0516 0.1044 179.5652 176.4468 0.7743 -3.4093 -179.0818 -0.1187 -179.0594 179.7871 0.8465 178.1723 54.1759 -62.8731 57.8357 -66.1607 176.7904 -66.0963 169.9073 52.8584 2.0159 -176.9869 177.3165 -1.6863 -0.2282 179.8186 179.6678 -0.2854 -177.5526 1.3725 1.3768 -179.6981 -0.0141 -179.9594 179.9394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:22,23,26,25,21,17,13,19,24,15,14,12,18,9,10,20,16,11,8,7,6,4,1,5,3,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:50OOOO1ONN2CC3C3C3C3C3CCC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s2s4s8;s9;s9;s2;s6s14;s3s12;s10;s7s10;s13;s5s16s19;s17;s6;s6;s7s21;s3;s5;s12;s13;s14;s14;s15;s15;s17;s1;s19;s18;s21;s22;s22;s22;s23;s23;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.466569 0.000000 5.930563 6.296037 0.000000 3.592967 2.262555 4.639483 0.000000 6.258955 7.455367 2.860117 6.517441 0.000000 5.955295 3.712452 8.102446 4.401593 9.544050 0.000000 4.076912 5.346041 7.248704 5.473360 7.908498 8.979780 0.000000 1.431782 2.369174 4.839397 2.491629 5.702459 5.852137 3.793683 0.000000 2.349555 3.532254 3.616419 3.085216 4.183521 6.541124 4.588970 1.519459 0.000000 2.415603 3.313390 5.369004 3.149438 6.385959 6.885241 2.426371 1.517223 2.508419 0.000000 2.430047 1.367380 5.057053 1.206270 6.449076 4.475000 4.834309 1.552635 2.542845 2.503018 0.000000 3.655738 4.210981 2.308257 2.955924 3.662888 6.720401 5.356666 2.534867 1.402957 3.240608 2.980838 0.000000 2.628936 4.435633 4.171315 4.411587 3.721203 7.391828 5.032776 2.518650 1.396395 3.418118 3.725136 2.427874 0.000000 3.908820 1.465814 7.076813 2.736194 8.487282 2.424506 6.580730 3.761818 4.804701 4.603787 2.434665 5.236205 5.760309 0.000000 4.549148 2.432884 6.857265 3.200547 8.179215 1.497273 7.735709 4.416534 5.057190 5.553817 3.111071 5.315595 5.897512 1.533445 0.000000 4.753175 5.497805 1.376225 4.236149 2.372001 7.713193 6.369516 3.818302 2.423784 4.483167 4.329731 1.398278 2.802737 6.474068 6.341449 0.000000 3.720115 3.966696 5.224263 3.075021 6.759522 7.182614 2.811773 2.553643 3.281322 1.400719 2.954210 3.456096 4.404525 4.988164 5.965311 4.665127 0.000000 2.733554 4.203784 6.441361 4.505724 7.025584 7.898912 1.355308 2.527539 3.404750 1.410299 3.710350 4.355941 3.854770 5.542681 6.586245 5.440675 2.416241 0.000000 4.018595 5.675854 3.747263 5.362457 2.463902 8.308715 6.103894 3.812809 2.426702 4.619261 4.878416 2.811856 1.400804 6.909370 6.840571 2.439263 5.413726 5.052184 0.000000 4.898365 6.128449 2.513846 5.299721 1.383573 8.461189 6.699906 4.322343 2.803356 5.057441 5.128238 2.441997 2.420760 7.225369 7.043343 1.424866 5.527283 5.736117 1.394685 0.000000 4.810492 5.179537 6.200839 4.383509 7.686275 8.379806 2.424668 3.822935 4.511787 2.413146 4.296096 4.665501 5.480860 6.139547 7.237713 5.732639 1.396862 2.756343 6.421813 6.535660 0.000000 6.724600 4.767794 8.788832 5.591437 9.947546 1.492424 10.113254 6.803333 7.322166 7.991782 5.570432 7.536092 7.977636 3.673742 2.464724 8.372696 8.422857 8.951601 8.774739 8.963564 9.675029 0.000000 6.851700 4.517362 8.046557 4.509293 9.847635 1.493145 9.504926 6.459478 7.062964 7.361496 4.954950 6.962817 8.073775 3.216125 2.462801 7.905299 7.384675 8.514073 8.904957 8.838273 8.528475 2.452833 0.000000 4.915617 5.734981 7.129748 5.404789 8.193663 9.178772 1.359695 4.273264 5.018827 2.757668 5.047844 5.465452 5.712094 6.820998 8.003001 6.478927 2.411387 2.329224 6.694570 7.037713 1.404256 10.424193 9.497871 0.000000 7.169714 7.667130 1.449339 6.063239 2.540613 9.290789 8.441461 6.178273 4.842026 6.705782 6.466345 3.652757 5.108483 8.431571 8.086663 2.423690 6.579725 7.680039 4.324406 2.933205 7.463007 9.850695 9.201877 8.332037 0.000000 6.865068 8.344696 4.308633 7.690799 1.448788 10.492793 8.564708 6.564601 5.077783 7.261554 7.464066 4.860554 4.252791 9.442448 9.114336 3.700583 7.805019 7.691282 2.852665 2.420087 8.681393 10.776339 10.930429 9.008437 3.869481 0.000000 4.086674 4.059510 2.472033 2.294929 4.521615 6.335799 5.470550 2.767313 2.184648 3.275976 2.727549 1.095012 3.428713 4.885718 5.032422 2.150237 3.102473 4.575707 3.906625 3.428022 4.322257 7.290709 6.381093 5.348906 3.920975 5.815593 0.000000 2.242082 4.444768 5.263525 4.925438 4.619164 7.542350 4.863479 2.713907 2.160042 3.556259 4.023467 3.417257 1.093183 5.826550 6.068501 3.895898 4.766877 3.656188 2.162891 3.409571 5.761539 8.077973 8.388722 5.766318 6.184907 4.908699 4.333003 0.000000 4.518877 2.102034 7.089021 2.523714 8.818399 2.773290 6.571713 4.076389 5.145533 4.648308 2.621609 5.374330 6.271036 1.102196 2.212437 6.649630 4.720354 5.682733 7.399229 7.570916 5.773718 4.214147 3.056774 6.594174 8.476583 9.884423 4.814765 6.448988 0.000000 4.183041 2.003410 8.080387 3.741045 9.323440 2.700819 6.795379 4.345902 5.522275 5.088654 3.247788 6.132807 6.345863 1.105040 2.213197 7.387203 5.594478 5.804581 7.568396 8.033014 6.635169 3.787789 3.723615 7.145434 9.435367 10.190081 5.861684 6.233678 1.819163 0.000000 4.638860 2.730681 5.910438 2.671703 7.408810 2.199477 7.716400 4.223785 4.603086 5.390328 2.892649 4.599440 5.531579 2.181984 1.112253 5.531752 5.666143 6.567441 6.333160 6.341058 6.988124 3.061230 2.581512 7.881517 7.109182 8.435188 4.245380 5.896693 2.540296 3.123987 0.000000 4.243149 2.602566 6.981802 3.773266 7.914903 2.164228 7.843767 4.405185 4.931519 5.701883 3.397069 5.376101 5.529485 2.170303 1.111698 6.308686 6.341956 6.606082 6.442061 6.795903 7.648588 2.518254 3.377140 8.283717 8.142899 8.705735 5.318134 5.580970 3.110882 2.555716 1.775157 0.000000 4.130079 3.879730 4.658758 2.402125 6.585021 6.680445 3.906745 2.783385 3.322001 2.172055 2.706987 3.112657 4.622041 4.694721 5.520233 4.323425 1.094986 3.417668 5.520074 5.405164 2.166327 7.943607 6.703219 3.410396 6.052429 7.765627 2.447270 5.161483 4.297810 5.463450 5.073636 6.021548 0.000000 0.990787 2.069140 6.727305 3.716137 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6.086211 1.094113 2.180476 6.798372 9.339675 9.570559 7.322004 5.194468 2.550634 5.000142 2.498865 8.184085 8.111407 6.942803 7.082734 5.652610 5.111804 0.000000 2.299232 4.232106 7.549789 4.537706 7.923329 7.958176 2.098389 2.768604 4.005305 2.177702 3.750704 5.223338 4.297226 5.543463 6.702556 6.393667 3.424100 1.092275 5.650042 6.575968 3.858813 9.138336 8.387775 3.312059 8.796310 8.443210 5.497670 3.748625 5.635559 5.796443 6.649582 6.884377 4.345185 3.127092 6.148967 0.000000 5.847400 6.584991 6.440317 4.840969 7.674552 9.221780 3.422261 4.759385 5.122335 3.436665 5.236244 5.204069 5.892629 7.498852 8.182832 6.019943 2.184372 3.860676 6.618379 6.678125 1.094469 10.466279 8.906471 2.180718 7.912883 8.533492 5.003276 6.198419 7.080433 8.321775 7.528915 8.784287 2.522866 6.644688 7.377934 4.952410 0.000000 7.121222 4.882709 7.635391 6.084538 9.035866 2.123666 10.489097 7.001779 7.084422 8.356617 5.876111 6.863812 7.842243 3.842644 2.701286 7.440836 8.955252 9.239150 8.359158 8.196637 10.263867 1.104223 3.405596 10.928206 7.589308 10.056638 6.530305 8.244303 4.510139 3.768893 3.435637 2.308510 8.555111 6.261881 9.114702 9.064725 10.869723 0.000000 7.582104 5.309542 6.694879 5.847654 8.455740 2.179939 10.653579 7.119941 6.980748 8.386747 5.936108 6.407951 7.862882 4.313817 2.851709 6.818866 8.712408 9.466373 8.210508 7.752307 10.010291 1.119068 2.802244 10.874403 6.525736 9.624091 5.920821 8.476918 4.744192 4.664506 3.021100 2.846227 8.117156 6.866709 9.058019 9.495024 10.456912 1.800974 0.000000 8.264066 5.797288 8.281600 6.492161 10.092260 2.117180 11.208547 7.940296 8.110060 9.134966 6.605776 7.707681 9.056686 4.491375 3.416436 8.320429 9.548278 10.060773 9.592609 9.276396 10.771062 1.105003 2.675013 11.508919 8.246563 11.245378 7.146902 9.541008 4.768979 4.526027 3.994009 3.567126 9.076578 7.485241 10.443351 10.005583 11.260431 1.785443 1.796515 0.000000 7.982334 5.422240 7.966316 5.342046 10.231665 2.121563 10.132622 7.378406 7.773455 8.249732 5.859390 7.285513 8.978857 4.032737 3.411060 8.107643 8.425431 9.175887 9.666962 9.296802 9.469734 2.699149 1.104528 10.243861 8.259717 11.527646 6.462177 9.509750 3.712299 4.368224 3.709629 4.215532 7.952481 7.404377 10.652137 9.310876 9.830591 3.681966 3.155702 2.446542 0.000000 7.284434 4.892805 6.255908 4.426364 8.638447 2.172725 9.447724 6.461185 6.574700 7.354539 5.041841 5.858197 7.790365 3.817733 2.854204 6.538114 7.372061 8.471037 8.323126 7.787534 8.486695 2.773188 1.118579 9.431848 6.525429 9.987119 4.999350 8.469528 3.599719 4.530083 2.595852 3.697356 6.732613 6.808334 9.338535 8.734976 8.771608 3.799997 2.658286 3.084923 1.801114 0.000000 6.548617 4.082801 6.942195 3.642659 9.230771 2.132588 8.390474 5.829063 6.361546 6.561468 4.282640 5.953263 7.652624 2.860585 2.677592 6.950677 6.699775 7.483320 8.459184 8.172738 7.706972 3.410456 1.103155 8.466919 7.520004 10.529203 5.081578 8.162257 2.242065 3.490840 2.777511 3.742320 6.283763 6.106462 9.480312 7.695938 8.088114 4.239030 3.814951 3.680798 1.784121 1.793866 0.000000 5.963249 7.238511 8.470048 6.073149 9.246486 10.385671 2.091210 5.414793 6.196751 3.875952 6.123710 6.786450 6.700111 8.280070 9.302730 7.745713 3.435770 3.310886 7.660702 8.140820 2.190485 11.712615 10.250435 1.096313 9.938006 9.861452 6.768858 6.583358 7.899446 8.852448 8.895937 9.823196 4.350812 6.859363 8.224148 4.182406 2.530479 11.969688 11.898997 12.496099 11.131606 10.354742 9.348118 0.000000 7.560719 7.439685 2.137686 6.933454 2.258256 8.124730 9.656771 6.676179 5.217465 7.456044 6.897464 4.147020 5.266021 8.014711 7.160124 2.815613 7.180966 8.748687 4.299676 2.930130 8.274830 8.200469 8.335587 9.427211 1.101630 3.459795 4.539209 6.300411 8.437328 8.891567 6.217398 7.005232 6.311836 7.593982 4.837970 9.182174 8.376167 8.377144 7.409564 9.154963 9.296918 7.584780 8.552983 10.327320 0.000000 7.998662 7.380549 2.054403 6.499807 3.855143 7.460250 9.867512 6.908015 5.661824 7.619748 6.771022 4.331344 6.131697 7.685629 6.726997 3.341132 7.158420 9.007877 5.484406 4.112701 8.221698 7.561223 7.384710 9.500777 1.100698 5.188996 4.270269 7.217409 7.927912 8.651497 5.686721 6.800296 6.149205 7.991482 6.237740 9.545195 8.193929 7.963307 6.696721 8.401582 8.270069 6.488703 7.618510 10.378015 1.812417 0.000000 6.938886 6.277462 2.132827 5.950090 3.382850 6.426672 9.466892 6.073969 4.806970 7.086512 5.941825 3.673135 5.165623 6.609640 5.574461 2.764798 6.964870 8.424547 4.571080 3.385368 8.210333 6.415527 6.685546 9.351100 1.107677 4.669002 3.820514 6.188974 7.069195 7.463597 4.663168 5.416373 6.085764 6.775689 5.309130 8.775288 8.420380 6.622633 5.602780 7.356260 7.614427 5.946154 7.019807 10.331032 1.809283 1.806704 0.000000 6.899659 7.916586 4.870097 8.210433 2.135900 9.804909 9.256780 6.683253 5.229541 7.467999 7.593566 5.174482 4.238222 8.965625 8.513651 4.147494 7.696111 8.324346 2.879410 2.797417 8.713964 9.942520 10.471186 9.414046 4.740306 1.107289 6.168383 4.756433 9.653019 9.559769 7.898101 8.014400 7.304899 7.035786 2.335497 8.435241 9.127521 9.710639 9.438704 11.023989 11.510552 10.059395 10.583993 10.295122 3.973889 5.727984 4.878533 0.000000 6.947388 8.241484 4.779832 8.136892 2.131435 10.477818 8.500245 6.556355 5.132147 6.978735 7.635535 5.078143 4.171213 9.407767 9.134841 4.078427 6.980422 7.783329 2.850225 2.758366 7.781571 10.824258 10.968559 8.481843 5.027091 1.106722 6.061862 4.699685 9.939005 10.098293 8.414240 8.820557 6.629597 7.323108 2.360546 8.061989 8.073872 10.717375 10.344165 11.908635 12.048101 10.529265 10.922067 9.249573 4.282589 5.897087 5.503006 1.810350 0.000000 8.132794 9.006057 4.736516 8.884121 2.048146 10.654098 10.006645 7.650055 6.122098 8.250661 8.486396 5.734981 5.355888 9.984717 9.437992 4.460878 8.176264 9.212364 3.951558 3.330088 9.074497 10.786956 11.123131 9.926761 4.449227 1.099882 6.599178 6.039285 10.550973 10.706476 8.664567 9.070529 7.637350 8.352613 3.644554 9.505616 9.281215 10.702505 10.151710 11.835038 12.154915 10.556390 11.233103 10.728642 3.454169 5.210259 4.917305 1.804833 1.804975 0.000000 0.1785693 0.1540613 0.0981143 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= 292 292 292 292 293 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 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= 20910 NPrTT= 106648 LenC2= 17341 LenP2D= 52419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.26D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 297 297 297 297 297 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1221.98136041969 -1222.00262683191 -0.021266412225 -1222.26716146654 -0.264534634633 -1222.26897967570 -0.001818209153 -1222.38147396242 -0.112494286726 -1222.39357424102 -0.012100278593 -1222.39436189235 -0.000787651335 -1222.39479034873 -0.000428456376 -1222.39480487301 -0.000014524287 -1222.39495327269 -0.000148399681 -1222.39495757316 -0.000004300463 -1222.39495498337 0.000002589790 -1222.39495879882 -0.000003815448 -1222.39495887881 -0.000000079992 -1222.39495888159 -0.000000002778 -1222.39495888172 -0.000000000131 -1222.39495888180 -0.000000000081 -1222.39495888177 0.000000000032 -1222.39495888 18 1.217745744136e+03 -7.583424785136e+03 2.779210319942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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. 8.68512333e-02 1.54807738e+00 2.72634744e-02 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001803185 -0.003356342 0.024004953 -0.001639620 -0.009385598 0.014874694 -0.000872822 0.000795981 -0.004825912 0.003623630 0.019600573 -0.067117199 0.009313273 0.004421887 0.005278139 0.012469248 0.017391766 -0.002132056 0.002882293 -0.009825339 0.005134424 -0.007440321 0.006861976 0.002034614 -0.003768945 0.001030152 -0.007123407 0.001079369 -0.001412389 0.000408869 0.006698446 -0.019395753 0.051787333 -0.003112042 -0.004315758 0.002321424 -0.000471751 -0.004741434 0.013934820 -0.002772501 -0.002175898 0.006200504 -0.009318845 -0.002628794 0.001863500 -0.011272600 -0.007762048 0.003557139 -0.001325814 0.006809646 -0.009244813 -0.000359113 -0.000258048 0.006216320 -0.001054885 -0.002248959 0.005282472 -0.005594098 0.000045149 -0.012981693 0.001150781 -0.005523487 -0.005985027 -0.010899176 -0.011202290 0.001884270 -0.010322018 -0.011490459 0.004681219 0.000924331 -0.006286993 0.000486043 0.000433178 0.004764751 -0.017298205 0.004402120 0.005378495 -0.011037453 0.002784436 0.001667607 0.001096140 -0.000780465 0.000620652 -0.001768856 -0.001888435 0.001720844 -0.001873633 -0.003140622 0.007136729 -0.005424055 -0.002261820 0.000851305 -0.002102569 -0.005338251 -0.002123115 -0.002422937 -0.000306780 -0.000459058 0.000165896 0.000437814 0.002138282 -0.003897111 0.003096588 0.000918889 0.003462737 -0.000401331 -0.000091034 -0.004328277 0.000187831 -0.001868340 -0.004381905 0.000997357 -0.000113254 0.001559428 0.007569620 0.006232761 -0.003097553 -0.001449266 0.001068369 -0.001099588 -0.001694893 0.000999856 -0.000530352 0.007233961 0.007228861 -0.000282576 0.000838107 -0.001001317 -0.000941643 -0.000119779 0.000162508 -0.000202977 0.005590564 0.001989594 -0.001811443 0.005617680 0.004210760 -0.004083314 0.004219195 0.004345907 -0.001346620 -0.001152938 0.003301470 0.008394819 0.003750315 -0.005415507 0.006081448 0.005262179 0.001386443 0.006629971 0.067117199 0.009239198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1222.41771075266 -1222.41773479689 -0.000024044229 -1222.41773454933 0.000000247561 -1222.41773498601 -0.000000436680 -1222.41773503167 -0.000000045657 -1222.41773504219 -0.000000010520 -1222.41773504322 -0.000000001032 -1222.41773504331 -0.000000000086 -1222.41773504326 0.000000000042 -1222.41773504 9 1.216606610770e+03 -7.561604464781e+03 2.768798260082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825998 -18.803087 -18.780424 -18.778476 -18.768363 -14.001447 -13.988903 -10.044027 -9.995418 -9.971370 -9.964137 -9.963729 -9.960044 -9.937104 -9.934111 -9.927238 -9.923260 -9.922464 -9.920816 -9.919329 -9.916116 -9.914703 -9.913103 -9.908841 -9.906940 -9.905868 -1.027157 -0.980009 -0.952908 -0.950972 -0.941977 -0.853488 -0.845854 -0.784175 -0.742661 -0.711859 -0.702072 -0.689364 -0.686981 -0.660241 -0.643873 -0.636328 -0.619957 -0.607817 -0.566921 -0.557523 -0.554938 -0.539081 -0.529185 -0.511445 -0.493012 -0.487132 -0.465033 -0.457615 -0.448207 -0.437648 -0.435622 -0.430332 -0.426800 -0.422656 -0.416554 -0.411183 -0.407848 -0.401824 -0.399008 -0.393211 -0.388788 -0.384503 -0.380820 -0.372927 -0.359679 -0.352953 -0.350206 -0.346941 -0.343787 -0.339808 -0.337496 -0.332049 -0.329262 -0.324321 -0.316784 -0.310589 -0.307571 -0.301014 -0.285659 -0.281159 -0.274309 -0.255073 -0.246935 -0.244379 -0.232795 -0.225023 -0.213904 -0.191715 -0.186104 -0.170941 -0.067652 -0.050141 -0.045324 -0.037333 -0.030167 0.018867 0.024759 0.054847 0.065010 0.074817 0.082434 0.086541 0.089369 0.093712 0.098849 0.103675 0.106391 0.108128 0.109536 0.121712 0.126627 0.128266 0.136833 0.141699 0.142584 0.149695 0.153326 0.156089 0.158322 0.160425 0.166187 0.170373 0.171916 0.176713 0.178643 0.181800 0.185964 0.186587 0.190811 0.195513 0.197126 0.200517 0.208173 0.211715 0.216154 0.219074 0.230327 0.232324 0.238641 0.242479 0.245726 0.249129 0.250560 0.259012 0.265297 0.271914 0.278364 0.285962 0.292031 0.296041 0.300133 0.303438 0.303969 0.308019 0.316324 0.319003 0.325540 0.330090 0.335714 0.338778 0.340807 0.349664 0.350502 0.357279 0.364337 0.366652 0.372447 0.377765 0.383100 0.386903 0.390021 0.396304 0.403258 0.408883 0.410419 0.412153 0.415881 0.422782 0.428626 0.434367 0.442933 0.447121 0.453125 0.471685 0.477713 0.479031 0.490443 0.505260 0.512083 0.525023 0.536557 0.543542 0.550861 0.560958 0.574209 0.589384 0.597947 0.602787 0.614930 0.624002 0.635753 0.644888 0.652786 0.657967 0.668009 0.670142 0.683210 0.694181 0.716030 0.727450 0.739728 0.761104 0.770685 0.773204 0.786916 0.799291 0.806473 0.822050 0.829329 0.848796 0.862843 0.866867 0.868107 0.884564 0.890036 0.899183 0.904109 0.913642 0.918656 0.929526 0.939563 0.949082 0.963019 0.972185 0.987556 1.001072 1.006649 1.013921 1.018692 1.030968 1.035115 1.049518 1.058696 1.068652 1.081500 1.087240 1.091060 1.099571 1.112533 1.120564 1.129394 1.139872 1.145598 1.154298 1.173792 1.185656 1.196850 1.202558 1.213176 1.239774 1.245172 1.269202 1.304360 1.313917 1.346882 1.397110 1.419283 1.430668 1.459603 1.493844 1.509346 1.721197 1.725728 1.759038 1.797383 1.844653 22.277067 22.389257 22.465033 22.479459 22.506636 22.523160 22.534895 22.536528 22.564456 22.584279 22.594207 22.614905 22.616915 22.653998 22.673763 22.694655 22.730321 22.741152 22.797645 31.507625 31.531360 41.494409 41.545198 41.555604 41.561526 41.587940 29.115781 29.116484 29.117258 29.116362 29.116825 22.050441 22.046623 15.955298 15.958120 15.955869 15.955733 15.958313 15.958310 15.958567 15.957979 15.955768 15.954175 15.953842 15.953978 15.958028 15.957773 15.954245 15.954164 15.954838 15.952774 15.954120 2.469299 2.501362 2.708275 2.579738 2.610346 1.829903 1.760337 1.593835 1.736351 1.703999 1.651481 1.681459 1.667764 1.664427 1.420897 1.708714 1.637491 1.678129 1.514235 1.539725 1.637968 1.653921 1.546966 1.659211 1.577924 1.468337 1.334088 1.437400 1.377570 1.481577 1.319351 1.612238 1.560335 1.188407 1.675379 1.362735 1.591155 1.289218 1.212300 1.373874 1.364617 1.396967 1.304316 1.404051 1.373330 1.139402 1.388949 1.388968 1.190850 1.251380 1.485223 1.260205 1.429766 1.673586 1.542121 2.043690 1.613225 2.021290 1.803417 1.729638 2.224948 2.188747 1.495936 2.052326 1.670913 1.811725 1.750522 1.896311 1.868390 1.679109 2.150778 1.794096 1.532082 1.533663 1.721111 2.075930 2.002698 1.969612 1.457871 1.722868 1.273490 1.513392 1.695166 1.577134 1.490682 1.488846 1.287995 1.385361 1.329234 1.611409 1.347349 1.630768 1.372104 1.325893 1.620293 1.284997 1.648040 1.389682 1.300585 1.211099 1.584222 1.260238 1.665202 1.459253 1.299646 1.331204 1.457072 1.194385 1.600148 1.545358 1.252697 1.597706 1.380057 1.462709 1.524936 1.839325 1.564693 1.700116 1.915257 1.559178 1.781880 1.254020 1.365721 1.459737 1.457625 1.580719 1.447983 1.640988 1.805277 1.341710 1.580860 1.507253 1.541012 2.046448 1.566169 1.988771 1.658038 1.318969 1.709219 1.691427 1.827370 1.549435 1.921697 1.636839 1.977224 1.803315 1.819100 2.089138 1.861696 1.799749 1.938273 2.061523 2.312902 2.190126 2.332191 2.115770 2.020450 2.433594 1.942931 2.055656 1.971871 1.894685 2.317940 1.960468 2.088692 2.068847 2.045546 2.197378 1.928635 2.117613 1.963775 2.197654 1.989514 2.523562 2.057960 2.453957 2.606369 3.089332 2.185544 2.484730 2.282149 2.147324 2.236012 2.269757 2.397023 2.282390 2.131392 2.432665 2.363559 2.351967 2.416799 2.442525 2.748056 2.524887 2.609522 2.729934 2.712223 2.798910 2.679265 2.681054 2.699476 2.818092 2.819926 2.763053 2.688111 2.973748 2.904738 2.738954 2.931674 2.820279 2.644408 2.813041 2.838271 2.756482 2.901733 2.858192 2.835285 2.733756 2.889035 2.716898 2.747359 2.870183 2.647715 2.737388 2.644517 2.816971 2.725277 2.641947 2.801063 2.588536 2.760836 2.768907 2.887669 2.741146 2.734738 2.796512 2.765056 2.846633 2.757244 3.018610 2.730902 2.849345 3.056709 2.927170 2.938335 3.568700 3.281910 3.000646 3.748758 3.234013 3.290118 5.047040 5.250657 5.360435 5.379532 5.324266 57.408579 57.404869 57.399719 57.400158 57.390387 57.391589 57.406299 57.391299 57.407393 57.396631 57.403330 57.408843 57.388147 57.397425 57.395582 57.400425 57.396866 57.391492 57.386650 80.072198 80.069155 105.848197 105.841789 105.841271 105.841019 105.841105 1.216606610770D+03 PT29812.200S 2017-11-19T20:57:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.473622 -0.276029 -0.257589 -0.206406 -0.294475 -0.103973 0.011820 -0.125324 0.452368 0.395316 0.191049 -0.506435 -0.413413 -0.293069 -0.364637 0.185340 -0.300229 -0.481598 -0.329027 0.208466 -0.206824 -0.632422 -0.629914 -0.352939 -0.503667 -0.537005 0.284504 0.278267 0.232017 0.238668 0.241114 0.230714 0.270646 0.374508 0.242697 0.277284 0.234140 0.232399 0.203538 0.226260 0.229651 0.206127 0.228822 0.240860 0.230167 0.218326 0.229963 0.226351 0.228251 0.238966 0.00000 -14.00145 -13.98890 -10.04403 -9.99542 -9.97137 -9.96414 -9.96373 -9.96004 -9.93710 -9.93411 -9.92724 -9.92326 -9.92246 -9.92082 -9.91933 -9.91612 -9.91470 -9.91310 -9.90884 -9.90694 -9.90587 -1.02716 -0.98001 -0.95291 -0.95097 -0.94198 -0.85349 -0.84585 -0.78417 -0.74266 -0.71186 -0.70207 -0.68936 -0.68698 -0.66024 -0.64387 -0.63633 -0.61996 -0.60782 -0.56692 -0.55752 -0.55494 -0.53908 -0.52919 -0.51145 -0.49301 -0.48713 -0.46503 -0.45761 -0.44821 -0.43765 -0.43562 -0.43033 -0.42680 -0.42266 -0.41655 -0.41118 -0.40785 -0.40182 -0.39901 -0.39321 -0.38879 -0.38450 -0.38082 -0.37293 -0.35968 -0.35295 -0.35021 -0.34694 -0.34379 -0.33981 -0.33750 -0.33205 -0.32926 -0.32432 -0.31678 -0.31059 -0.30757 -0.30101 -0.28566 -0.28116 -0.27431 -0.25507 -0.24693 -0.24438 -0.23280 -0.22502 -0.21390 -0.19172 -0.18610 -0.17094 -0.06765 -0.05014 -0.04532 -0.03733 -0.03017 0.01887 0.02476 0.05485 0.06501 0.07482 0.08243 0.08654 0.08937 0.09371 0.09885 0.10368 0.10639 0.10813 0.10954 0.12171 0.12663 0.12827 0.13683 0.14170 0.14258 0.14970 0.15333 0.15609 0.15832 0.16042 0.16619 0.17037 0.17192 0.17671 0.17864 0.18180 0.18596 0.18659 0.19081 0.19551 0.19713 0.20052 0.20817 0.21172 0.21615 0.21907 0.23033 0.23232 0.23864 0.24248 0.24573 0.24913 0.25056 0.25901 0.26530 0.27191 0.27836 0.28596 0.29203 0.29604 0.30013 0.30344 0.30397 0.30802 0.31632 0.31900 0.32554 0.33009 0.33571 0.33878 0.34081 0.34966 0.35050 0.35728 0.36434 0.36665 0.37245 0.37777 0.38310 0.38690 0.39002 0.39630 0.40326 0.40888 0.41042 0.41215 0.41588 0.42278 0.42863 0.43437 0.44293 0.44712 0.45313 0.47168 0.47771 0.47903 0.49044 0.50526 0.51208 0.52502 0.53656 0.54354 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13232 0.85942 0.94007 0.93675 1.25250 1.19591 0.99922 0.45259 0.40474 0.29680 1.13237 0.85934 0.94480 0.89993 1.06713 1.17062 1.18485 0.26995 0.39358 0.37416 1.13232 0.85942 0.94174 0.90723 1.33854 0.99631 1.09460 0.46847 0.20678 0.34450 1.13253 0.85912 0.97512 0.86603 1.21232 1.10870 1.05681 0.40646 0.39140 0.21398 1.13232 0.85938 0.94255 0.90536 1.01862 1.22939 1.18392 0.21748 0.42415 0.36930 1.15936 0.83102 0.82891 0.71778 1.09958 0.94780 0.97046 0.29650 0.12479 0.12154 1.15981 0.83029 0.89376 0.74752 0.83664 1.08265 0.98895 0.25137 0.15114 0.05954 1.17442 0.81364 0.72694 0.72438 0.88075 0.90735 0.73864 0.04379 0.10883 0.01975 1.17437 0.81386 0.74924 0.41248 0.85719 0.83406 0.90061 -0.07218 0.00627 -0.11946 1.17438 0.81387 0.75250 0.41104 0.80070 0.88278 0.90727 0.17760 -0.16926 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0.69132 0.93859 0.94507 0.79138 0.22076 0.21520 0.08872 1.17444 0.81419 0.76870 0.50511 0.76392 0.95999 0.85398 0.20967 0.16769 0.12486 1.17437 0.81432 0.74854 0.68812 0.97036 0.68121 0.97554 0.19403 0.06305 0.21095 1.17435 0.81430 0.74850 0.68808 0.81046 0.97438 0.84829 0.13068 0.20975 0.13696 0.50927 0.19899 0.51069 0.21177 0.51104 0.24986 0.51399 0.24335 0.51119 0.26382 0.51509 0.26347 0.51466 0.22223 0.47332 0.15287 0.51535 0.24362 0.51212 0.19580 0.51393 0.25671 0.51392 0.25831 0.50935 0.29753 0.51281 0.26071 0.51301 0.25997 0.50855 0.29374 0.51448 0.25498 0.51660 0.24504 0.50913 0.23138 0.51421 0.25538 0.51290 0.27956 0.51178 0.26674 0.51104 0.25885 0.51304 0.24254 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.470313 -0.296726 -0.289904 -0.222467 -0.282465 -0.097730 -0.001678 -0.138477 0.443564 0.409147 0.207358 -0.536160 -0.423065 -0.283460 -0.352171 0.204150 -0.273253 -0.478389 -0.329731 0.213397 -0.204324 -0.615720 -0.614078 -0.342554 -0.520484 -0.535739 0.291733 0.277531 0.239103 0.242664 0.224986 0.221442 0.263112 0.373812 0.241024 0.292083 0.229357 0.227769 0.193122 0.226473 0.227019 0.197704 0.230537 0.238354 0.259482 0.230405 0.207544 0.221482 0.230112 0.244423 0.00000 5.03828349e-01 2.66821359e+00 3.18844406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2806 6.7819 0.8104 6.9492 -131.4508 -163.0641 -150.1607 -4.3645 7.7508 10.0683 16.7744 -14.8389 -1.9355 -4.3645 7.7508 10.0683 198.2943 331.3252 -3.9131 63.8396 119.1262 37.2135 47.9462 60.8390 -84.8946 20.3600 -6654.7043 -7230.9436 -1404.9752 364.1057 75.1712 42.6871 548.0271 -238.9191 206.4640 -2163.5232 -1341.5410 -1286.5854 52.0948 -112.3708 60.6135 0 -1222.417735 5.916E-9 1.467E-5 12.471328,-11.0323368,-1.4389913,-3.2448638,5.7625467,7.4855484 C01 [X(C19H24N2O5)] 0.5038283 2.6682136 0.3188444 @ 0.000008724 0.000024290 -0.000028181 0.000037338 -0.000007111 0.000015952 -0.000003548 -0.000000989 0.000004440 -0.000014855 -0.000000595 -0.000040787 -0.000023474 -0.000012103 -0.000008577 -0.000010755 -0.000018236 0.000018317 -0.000010808 0.000004675 0.000010265 -0.000007393 -0.000018541 0.000040022 0.000008730 -0.000007643 0.000031740 0.000019239 0.000045115 -0.000046781 -0.000029438 0.000005975 0.000049063 0.000028723 0.000019412 -0.000021400 -0.000026642 -0.000008245 -0.000020884 -0.000009115 0.000013213 -0.000014584 -0.000005726 0.000000281 0.000009108 -0.000031318 -0.000021332 -0.000010926 -0.000008265 -0.000007009 0.000029962 -0.000003314 -0.000023949 0.000001406 0.000024028 0.000012055 -0.000013480 0.000021305 0.000010317 0.000024999 -0.000002559 -0.000013155 0.000002878 -0.000000163 0.000042072 0.000008599 -0.000003308 -0.000004923 -0.000029570 0.000008058 0.000002292 -0.000004369 0.000016853 0.000008757 -0.000011614 0.000023901 -0.000001694 0.000008213 -0.000003701 0.000001416 0.000003076 0.000009187 -0.000001246 0.000003286 -0.000003134 -0.000000452 -0.000000044 0.000001443 -0.000011731 0.000001261 0.000011165 0.000002729 -0.000003568 -0.000000132 0.000001028 -0.000002553 0.000002027 -0.000001404 -0.000008056 -0.000001969 -0.000016766 -0.000009020 -0.000004270 -0.000001590 0.000003290 0.000000413 -0.000001116 0.000000370 -0.000003765 0.000007091 -0.000001838 0.000003240 -0.000004338 0.000001562 0.000002283 -0.000005783 0.000001102 0.000003505 -0.000005654 0.000003143 0.000002696 -0.000000980 0.000006410 0.000001334 0.000000361 0.000005512 -0.000002979 0.000003243 0.000002694 -0.000002314 0.000000967 0.000000021 -0.000006912 -0.000004003 0.000003040 -0.000006597 -0.000005024 -0.000000702 -0.000006399 0.000004807 -0.000002939 -0.000003082 -0.000001812 -0.000004666 0.000000747 -0.000000220 -0.000002150 0.000000997 -0.000002458 -0.000003044 336.21369999999973 AuxInfo=1/0/N:22,23,26,25,21,17,13,19,24,15,14,12,18,9,10,20,16,11,8,7,6,4,1,5,3,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:50OOOO1ONN2CC3C3C3C3C3CCC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s2s4s8;s9;s9;s2;s6s14;s3s12;s10;s7s10;s13;s5s16s19;s17;s6;s6;s7s21;s3;s5;s12;s13;s14;s14;s15;s15;s17;s1;s19;s18;s21;s22;s22;s22;s23;s23;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000211393 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C19H24N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.21369999999973 0 1 AuxInfo=1/0/N:22,23,26,25,21,17,13,19,24,15,14,12,18,9,10,20,16,11,8,7,6,4,1,5,3,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:50OOOO1ONN2CC3C3C3C3C3CCC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s2s4s8;s9;s9;s2;s6s14;s3s12;s10;s7s10;s13;s5s16s19;s17;s6;s6;s7s21;s3;s5;s12;s13;s14;s14;s15;s15;s17;s1;s19;s18;s21;s22;s22;s22;s23;s23;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20442.inp" -scrdir="/scratch/" chk=000211393-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211393 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000054 0.078107 0.024381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.852288e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2353.7818559917 308 720 308 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:22,23,26,25,21,17,13,19,24,15,14,12,18,9,10,20,16,11,8,7,6,4,1,5,3,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:50OOOO1ONN2CC3C3C3C3C3CCC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s2s4s8;s9;s9;s2;s6s14;s3s12;s10;s7s10;s13;s5s16s19;s17;s6;s6;s7s21;s3;s5;s12;s13;s14;s14;s15;s15;s17;s1;s19;s18;s21;s22;s22;s22;s23;s23;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.582086 0.000000 6.124430 5.876002 0.000000 3.651035 2.331840 4.964464 0.000000 6.458626 7.099029 2.855541 6.855815 0.000000 6.317448 3.785039 6.897702 4.410716 8.770884 0.000000 4.063213 5.623436 7.863113 5.038817 8.451448 9.097142 0.000000 1.464455 2.417951 4.995469 2.506229 5.804123 5.910671 3.849867 0.000000 2.471897 3.294740 3.707486 3.226966 4.253033 6.229042 4.880098 1.553182 0.000000 2.416607 3.632930 5.633520 2.982545 6.477828 7.044979 2.454422 1.540454 2.559203 0.000000 2.474867 1.394838 5.098214 1.248048 6.516250 4.518641 4.720618 1.556481 2.524599 2.531536 0.000000 3.766676 3.804898 2.390353 3.150091 3.710487 5.930554 5.795557 2.608803 1.415114 3.422759 2.929275 0.000000 2.799310 4.287510 4.233181 4.611223 3.767885 7.286073 5.308559 2.544222 1.412882 3.367210 3.776412 2.436146 0.000000 4.063668 1.497366 6.483873 2.783659 8.045815 2.463409 6.803134 3.821385 4.575386 4.903790 2.466389 4.755984 5.642189 0.000000 4.927049 2.491120 5.859292 3.386555 7.534995 1.478731 7.920121 4.524677 4.793828 5.764875 3.245659 4.615138 5.818416 1.540613 0.000000 4.899993 5.057691 1.405450 4.490483 2.414806 6.763440 6.898322 3.904939 2.463134 4.647877 4.313844 1.411120 2.831873 5.925786 5.518418 0.000000 3.754124 4.527208 5.226487 3.119123 6.391176 7.477052 2.841413 2.579326 3.075758 1.415614 3.199810 3.415351 3.996281 5.601524 6.291586 4.503643 0.000000 2.703966 4.366127 7.000402 4.096594 7.574951 7.966263 1.367862 2.568790 3.724231 1.417573 3.547893 4.770857 4.200584 5.642397 6.721583 5.944457 2.429126 0.000000 4.190845 5.429197 3.768854 5.614142 2.491991 7.985958 6.483344 3.853728 2.449822 4.597732 4.926851 2.811841 1.410208 6.660813 6.563361 2.451835 4.951700 5.485969 0.000000 5.078049 5.771590 2.505495 5.583483 1.405779 7.776066 7.197961 4.400771 2.849473 5.135339 5.161503 2.453447 2.456437 6.804969 6.455750 1.429236 5.172364 6.248118 1.415196 0.000000 4.838971 5.764272 6.341273 4.280747 7.420973 8.689171 2.443219 3.862974 4.414969 2.435546 4.471756 4.749799 5.161814 6.784261 7.576567 5.712619 1.410603 2.766783 6.052076 6.298903 0.000000 7.303271 4.906683 7.321363 5.693706 9.037337 1.476168 10.380628 6.975687 7.067910 8.231182 5.712808 6.684080 7.978034 3.730338 2.476079 7.284616 8.676153 9.192815 8.495853 8.201718 9.946849 0.000000 6.996373 4.470775 6.940852 4.335856 9.178830 1.478644 9.219551 6.335291 6.678399 7.242465 4.836421 6.183084 7.890797 3.179278 2.470246 7.026514 7.422356 8.226619 8.576150 8.214424 8.521097 2.452788 0.000000 4.919244 6.188391 7.558128 5.083869 8.363185 9.395821 1.365410 4.319711 5.128208 2.780199 5.063831 5.759337 5.686879 7.275844 8.268752 6.776097 2.431821 2.335601 6.705080 7.197097 1.413568 10.696745 9.328201 0.000000 7.159195 6.734867 1.477395 6.098452 2.918315 7.188310 9.264113 6.171617 4.830089 6.981153 6.181648 3.600277 5.164800 7.185233 6.289533 2.474419 6.674117 8.334640 4.459125 3.106972 7.814723 7.316809 7.306402 9.015379 0.000000 7.065747 8.058964 4.318461 8.033983 1.466139 9.952454 9.025194 6.644010 5.138300 7.267639 7.553689 4.905761 4.287490 9.110028 8.669686 3.750167 7.296450 8.191620 2.879146 2.454965 8.234667 10.172411 10.472627 9.026147 4.286022 0.000000 4.182427 3.633595 2.541823 2.446128 4.555062 5.334958 5.918123 2.862834 2.199440 3.550755 2.643055 1.094950 3.443812 4.325702 4.153713 2.141589 3.337593 4.958606 3.906063 3.426489 4.648123 6.190760 5.372618 5.764007 3.770646 5.851755 0.000000 2.412856 4.447212 5.325836 5.086984 4.666158 7.747629 4.994843 2.705593 2.165211 3.409383 4.096377 3.423555 1.093269 5.891069 6.269554 3.925079 4.308904 3.881118 2.180463 3.448792 5.348351 8.475352 8.446285 5.601023 6.237098 4.942379 4.348600 0.000000 4.535498 2.119443 6.731221 2.449104 8.554590 2.723945 6.610931 4.081710 4.974148 4.872234 2.577993 5.051191 6.181023 1.102902 2.201716 6.292444 5.388114 5.596159 7.234262 7.303704 6.444905 4.167678 2.914206 6.957761 7.541207 9.692207 4.432235 6.464990 0.000000 4.368569 2.071725 7.463465 3.769948 8.830004 2.780442 7.244110 4.467077 5.322250 5.548401 3.293697 5.674258 6.239835 1.099430 2.192325 6.825359 6.404549 6.078339 7.304358 7.583625 7.537324 3.879600 3.718429 7.869794 8.106274 9.803785 5.347785 6.332494 1.809275 0.000000 4.892568 2.693561 4.823942 2.901407 6.715979 2.170090 7.668090 4.198117 4.225314 5.382879 2.970731 3.775903 5.338792 2.183850 1.116313 4.613393 5.708509 6.508776 5.966598 5.679019 7.017030 3.034991 2.637186 7.861626 5.297098 7.941189 3.209628 5.954230 2.583880 3.101969 0.000000 4.881794 2.746660 5.967315 4.127789 7.276561 2.114970 8.303022 4.712194 4.814716 6.110873 3.702549 4.752498 5.614346 2.164910 1.104680 5.509548 6.775156 7.023835 6.272705 6.249171 8.115878 2.522873 3.382601 8.757926 6.243447 8.299005 4.526353 6.009916 3.096922 2.471110 1.789656 0.000000 4.186550 4.539671 4.283741 2.839341 5.777752 7.072141 3.934781 2.803123 2.876352 2.186492 3.157637 2.749526 3.950059 5.482476 5.924454 3.754570 1.093404 3.431327 4.701063 4.628794 2.177019 8.199756 6.929017 3.428358 5.743141 6.831900 2.506868 4.521794 5.272046 6.406550 5.186638 6.439523 0.000000 0.993212 2.024882 6.253997 3.698010 6.661815 5.619887 4.958663 2.000569 2.837252 3.234513 2.451456 3.975181 3.207332 3.428979 4.247674 5.081387 4.504280 3.600416 4.497733 5.307329 5.666842 6.528981 6.451481 5.810093 7.146290 7.304765 4.324052 2.915618 4.085681 3.607616 4.377063 4.082284 4.797594 0.000000 4.799680 6.286350 4.675431 6.643089 2.761403 8.899792 7.026666 4.708017 3.433512 5.380447 5.880519 3.905835 2.164601 7.553338 7.472265 3.448204 5.803157 6.086211 1.094113 2.180475 6.798373 9.339676 9.570559 7.322005 5.194467 2.550633 5.000142 2.498866 8.184086 8.111407 6.942803 7.082734 5.652609 5.111804 0.000000 2.299233 4.232107 7.549789 4.537706 7.923329 7.958176 2.098388 2.768605 4.005305 2.177701 3.750704 5.223338 4.297226 5.543463 6.702557 6.393667 3.424100 1.092274 5.650043 6.575968 3.858813 9.138337 8.387775 3.312058 8.796309 8.443209 5.497671 3.748625 5.635560 5.796443 6.649582 6.884377 4.345185 3.127093 6.148968 0.000000 5.847400 6.584991 6.440317 4.840969 7.674551 9.221780 3.422261 4.759385 5.122335 3.436665 5.236243 5.204069 5.892628 7.498852 8.182832 6.019942 2.184371 3.860676 6.618379 6.678125 1.094469 10.466280 8.906471 2.180718 7.912882 8.533491 5.003275 6.198418 7.080433 8.321774 7.528915 8.784287 2.522866 6.644687 7.377933 4.952409 0.000000 7.121222 4.882709 7.635391 6.084538 9.035866 2.123666 10.489098 7.001779 7.084423 8.356618 5.876111 6.863813 7.842243 3.842644 2.701286 7.440836 8.955252 9.239150 8.359158 8.196637 10.263867 1.104223 3.405596 10.928206 7.589308 10.056638 6.530305 8.244303 4.510139 3.768893 3.435637 2.308510 8.555112 6.261881 9.114702 9.064725 10.869722 0.000000 7.582104 5.309542 6.694879 5.847654 8.455739 2.179939 10.653580 7.119941 6.980748 8.386747 5.936109 6.407951 7.862882 4.313817 2.851709 6.818866 8.712408 9.466373 8.210508 7.752307 10.010292 1.119068 2.802244 10.874403 6.525735 9.624091 5.920821 8.476918 4.744191 4.664506 3.021100 2.846227 8.117156 6.866709 9.058019 9.495024 10.456911 1.800974 0.000000 8.264066 5.797288 8.281600 6.492162 10.092260 2.117181 11.208547 7.940296 8.110061 9.134966 6.605776 7.707682 9.056686 4.491376 3.416436 8.320429 9.548279 10.060774 9.592609 9.276396 10.771063 1.105003 2.675013 11.508919 8.246563 11.245378 7.146902 9.541008 4.768979 4.526027 3.994009 3.567127 9.076579 7.485241 10.443351 10.005583 11.260431 1.785443 1.796515 0.000000 7.982334 5.422240 7.966316 5.342046 10.231665 2.121562 10.132622 7.378406 7.773456 8.249732 5.859390 7.285513 8.978857 4.032737 3.411060 8.107643 8.425430 9.175887 9.666962 9.296802 9.469734 2.699150 1.104528 10.243861 8.259717 11.527646 6.462177 9.509751 3.712298 4.368223 3.709628 4.215533 7.952481 7.404376 10.652137 9.310876 9.830591 3.681966 3.155702 2.446543 0.000000 7.284433 4.892804 6.255908 4.426363 8.638446 2.172725 9.447724 6.461185 6.574700 7.354539 5.041841 5.858196 7.790365 3.817734 2.854203 6.538114 7.372061 8.471037 8.323125 7.787534 8.486695 2.773189 1.118579 9.431847 6.525429 9.987118 4.999350 8.469528 3.599718 4.530083 2.595852 3.697356 6.732613 6.808334 9.338534 8.734976 8.771608 3.799997 2.658286 3.084923 1.801114 0.000000 6.548617 4.082801 6.942195 3.642660 9.230772 2.132587 8.390475 5.829063 6.361547 6.561469 4.282641 5.953264 7.652624 2.860586 2.677592 6.950677 6.699775 7.483321 8.459184 8.172738 7.706973 3.410456 1.103155 8.466920 7.520004 10.529203 5.081578 8.162258 2.242065 3.490841 2.777511 3.742320 6.283765 6.106462 9.480312 7.695939 8.088114 4.239030 3.814951 3.680797 1.784120 1.793866 0.000000 5.963250 7.238511 8.470049 6.073149 9.246486 10.385671 2.091210 5.414793 6.196751 3.875952 6.123710 6.786449 6.700110 8.280071 9.302730 7.745713 3.435770 3.310886 7.660702 8.140820 2.190484 11.712616 10.250436 1.096313 9.938005 9.861451 6.768858 6.583358 7.899447 8.852449 8.895937 9.823196 4.350812 6.859363 8.224148 4.182406 2.530479 11.969688 11.898997 12.496100 11.131606 10.354741 9.348119 0.000000 7.560719 7.439685 2.137686 6.933453 2.258256 8.124730 9.656772 6.676179 5.217466 7.456044 6.897464 4.147020 5.266021 8.014711 7.160125 2.815613 7.180966 8.748688 4.299676 2.930130 8.274830 8.200469 8.335587 9.427211 1.101631 3.459795 4.539209 6.300412 8.437328 8.891567 6.217398 7.005232 6.311837 7.593981 4.837970 9.182175 8.376167 8.377144 7.409563 9.154964 9.296918 7.584780 8.552984 10.327320 0.000000 7.998663 7.380549 2.054403 6.499807 3.855144 7.460251 9.867513 6.908014 5.661825 7.619748 6.771022 4.331345 6.131697 7.685629 6.726997 3.341133 7.158420 9.007877 5.484406 4.112701 8.221699 7.561223 7.384711 9.500778 1.100698 5.188996 4.270269 7.217410 7.927912 8.651497 5.686722 6.800297 6.149205 7.991482 6.237740 9.545195 8.193928 7.963308 6.696721 8.401583 8.270070 6.488703 7.618511 10.378015 1.812418 0.000000 6.938886 6.277462 2.132827 5.950090 3.382850 6.426672 9.466892 6.073969 4.806971 7.086513 5.941825 3.673136 5.165623 6.609640 5.574461 2.764799 6.964870 8.424547 4.571080 3.385369 8.210334 6.415528 6.685546 9.351101 1.107676 4.669002 3.820514 6.188975 7.069195 7.463597 4.663168 5.416373 6.085765 6.775689 5.309130 8.775289 8.420380 6.622633 5.602780 7.356260 7.614427 5.946154 7.019807 10.331032 1.809283 1.806705 0.000000 6.899658 7.916586 4.870098 8.210432 2.135900 9.804909 9.256780 6.683253 5.229541 7.467999 7.593566 5.174483 4.238222 8.965625 8.513651 4.147495 7.696111 8.324346 2.879410 2.797417 8.713964 9.942521 10.471186 9.414046 4.740306 1.107290 6.168383 4.756433 9.653020 9.559769 7.898101 8.014400 7.304899 7.035785 2.335496 8.435242 9.127520 9.710640 9.438705 11.023989 11.510553 10.059395 10.583994 10.295122 3.973889 5.727985 4.878534 0.000000 6.947388 8.241483 4.779832 8.136891 2.131435 10.477818 8.500245 6.556355 5.132146 6.978735 7.635535 5.078143 4.171213 9.407767 9.134841 4.078427 6.980421 7.783328 2.850225 2.758366 7.781571 10.824258 10.968559 8.481843 5.027091 1.106722 6.061862 4.699685 9.939005 10.098293 8.414240 8.820556 6.629596 7.323107 2.360546 8.061989 8.073871 10.717375 10.344165 11.908636 12.048101 10.529264 10.922068 9.249572 4.282590 5.897087 5.503006 1.810350 0.000000 8.132794 9.006057 4.736516 8.884120 2.048146 10.654098 10.006644 7.650054 6.122097 8.250660 8.486396 5.734981 5.355889 9.984717 9.437992 4.460878 8.176264 9.212364 3.951558 3.330088 9.074497 10.786956 11.123132 9.926761 4.449227 1.099882 6.599177 6.039285 10.550973 10.706476 8.664568 9.070529 7.637349 8.352612 3.644553 9.505616 9.281215 10.702505 10.151710 11.835039 12.154915 10.556390 11.233104 10.728641 3.454169 5.210259 4.917305 1.804833 1.804975 0.000000 C19H24N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:22,23,26,25,21,17,13,19,24,15,14,12,18,9,10,20,16,11,8,7,6,4,1,5,3,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:50OOOO1ONN2CC3C3C3C3C3CCC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s8;s8;s2s4s8;s9;s9;s2;s6s14;s3s12;s10;s7s10;s13;s5s16s19;s17;s6;s6;s7s21;s3;s5;s12;s13;s14;s14;s15;s15;s17;s1;s19;s18;s21;s22;s22;s22;s23;s23;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1785693 0.1540613 0.0981143 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= 20910 NPrTT= 106648 LenC2= 17341 LenP2D= 52419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.26D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 296 297 297 297 297 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1222.01570079196 -1221.97006691481 0.045633877147 -1222.24982014272 -0.279753227912 -1222.23656614746 0.013253995263 -1222.39557587377 -0.159009726304 -1222.41628315714 -0.020707283380 -1222.41730869944 -0.001025542298 -1222.41793075476 -0.000622055317 -1222.41795200465 -0.000021249892 -1222.41773219773 0.000219806920 -1222.41773630345 -0.000004105716 -1222.41773343115 0.000002872299 -1222.41773884129 -0.000005410140 -1222.41773907783 -0.000000236546 -1222.41773908926 -0.000000011424 -1222.41773909008 -0.000000000819 -1222.41773909004 0.000000000040 -1222.41773909012 -0.000000000082 -1222.41773909 18 1.216606611694e+03 -7.561604207013e+03 2.768798000237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523284 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= 700000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 4.34D+02 6.86D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.70D+02 3.68D+00. 150 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 6.90D-01 5.46D-02. 150 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 5.56D-04 1.91D-03. 103 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 8.55D-08 2.90D-05. 8 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 6.81D-12 1.69D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 2.62D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 714 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.141 4.290 276.004 -3.826 -6.907 209.441 351.465 0.801 454.837 -12.962 -45.793 449.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8358.200S 2017-11-19T21:32:19.000+01:00 -18.82599 -18.80310 -18.78044 -18.77848 -18.76836 -14.00144 -13.98890 -10.04402 -9.99542 -9.97138 -9.96415 -9.96373 -9.96005 -9.93711 -9.93410 -9.92723 -9.92325 -9.92246 -9.92083 -9.91933 -9.91611 -9.91471 -9.91311 -9.90884 -9.90695 -9.90587 -1.02716 -0.98002 -0.95291 -0.95098 -0.94197 -0.85349 -0.84585 -0.78418 -0.74266 -0.71186 -0.70207 -0.68937 -0.68699 -0.66024 -0.64387 -0.63633 -0.61996 -0.60782 -0.56692 -0.55753 -0.55494 -0.53908 -0.52919 -0.51144 -0.49301 -0.48713 -0.46503 -0.45762 -0.44821 -0.43765 -0.43562 -0.43033 -0.42680 -0.42266 -0.41655 -0.41118 -0.40785 -0.40183 -0.39901 -0.39321 -0.38879 -0.38451 -0.38082 -0.37293 -0.35968 -0.35295 -0.35021 -0.34694 -0.34379 -0.33981 -0.33749 -0.33205 -0.32926 -0.32432 -0.31678 -0.31059 -0.30757 -0.30102 -0.28567 -0.28117 -0.27431 -0.25507 -0.24694 -0.24439 -0.23279 -0.22502 -0.21391 -0.19172 -0.18611 -0.17094 -0.06764 -0.05015 -0.04532 -0.03734 -0.03017 0.01887 0.02475 0.05484 0.06501 0.07482 0.08243 0.08654 0.08937 0.09373 0.09885 0.10368 0.10640 0.10814 0.10953 0.12172 0.12662 0.12827 0.13685 0.14170 0.14261 0.14969 0.15332 0.15611 0.15832 0.16042 0.16618 0.17038 0.17190 0.17670 0.17864 0.18181 0.18597 0.18662 0.19080 0.19550 0.19715 0.20052 0.20820 0.21173 0.21615 0.21909 0.23029 0.23232 0.23868 0.24254 0.24572 0.24915 0.25054 0.25898 0.26529 0.27194 0.27836 0.28600 0.29203 0.29604 0.30012 0.30341 0.30401 0.30801 0.31632 0.31901 0.32555 0.33010 0.33572 0.33878 0.34084 0.34965 0.35053 0.35726 0.36436 0.36664 0.37245 0.37776 0.38311 0.38689 0.39001 0.39633 0.40328 0.40888 0.41041 0.41216 0.41590 0.42276 0.42862 0.43441 0.44289 0.44717 0.45310 0.47175 0.47764 0.47906 0.49044 0.50534 0.51216 0.52499 0.53659 0.54358 0.55086 0.56098 0.57422 0.58939 0.59794 0.60279 0.61496 0.62402 0.63574 0.64487 0.65278 0.65798 0.66802 0.67017 0.68319 0.69419 0.71605 0.72747 0.73973 0.76110 0.77068 0.77320 0.78697 0.79929 0.80646 0.82205 0.82934 0.84880 0.86281 0.86687 0.86811 0.88458 0.89005 0.89918 0.90410 0.91366 0.91865 0.92954 0.93959 0.94907 0.96301 0.97218 0.98756 1.00107 1.00665 1.01392 1.01869 1.03097 1.03513 1.04952 1.05871 1.06864 1.08151 1.08726 1.09107 1.09959 1.11250 1.12056 1.12937 1.13987 1.14551 1.15427 1.17378 1.18565 1.19687 1.20255 1.21317 1.23972 1.24517 1.26920 1.30436 1.31393 1.34688 1.39714 1.41931 1.43063 1.45961 1.49383 1.50933 1.72121 1.72573 1.75903 1.79740 1.84466 22.27706 22.38926 22.46504 22.47946 22.50664 22.52316 22.53490 22.53653 22.56445 22.58429 22.59421 22.61490 22.61692 22.65399 22.67376 22.69466 22.73032 22.74115 22.79764 31.50763 31.53136 41.49441 41.54519 41.55560 41.56151 41.58794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.470438 -0.296781 -0.289820 -0.222472 -0.282481 -0.097654 -0.001652 -0.137906 0.443623 0.408805 0.207300 -0.535702 -0.423392 -0.283627 -0.351896 0.203767 -0.273193 -0.478239 -0.329650 0.213350 -0.204235 -0.615839 -0.614101 -0.342562 -0.520442 -0.535741 0.291602 0.277659 0.239138 0.242710 0.224920 0.221371 0.263083 0.373806 0.240994 0.291930 0.229307 0.227787 0.193144 0.226493 0.227026 0.197685 0.230517 0.238367 0.259468 0.230397 0.207551 0.221483 0.230114 0.244429 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N C C C C C C C C C C C C C C C C C C C -0.096633 -0.296781 -0.289820 -0.222472 -0.282481 -0.097654 -0.001652 -0.137906 0.443623 0.408805 0.207300 -0.244101 -0.145733 0.198221 0.094395 0.203767 -0.010110 -0.186309 -0.088656 0.213350 0.025073 0.031585 0.041127 -0.104195 0.176974 0.160285 0.00000 -5.69217832e-01 -2.63186604e+00 -4.73924290e-01 2.35140706e+02 4.29042805e+00 2.76004196e+02 -3.82570378e+00 -6.90670038e+00 2.09441240e+02 -11.9214 -3.8454 -0.0006 0.0002 0.0007 2.6123 11.9008 17.4772 21.2713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5710 17.3996 21.2567 28.1236 30.6676 43.7786 58.4756 63.9987 79.0278 92.8155 105.2945 113.4175 122.6052 151.0929 176.0724 184.9667 199.3540 211.5996 215.3291 222.1341 237.3132 242.5849 252.7403 264.0409 291.1521 300.7987 326.0293 336.8842 345.6254 355.3992 375.9151 385.7853 393.6522 413.6695 416.9495 457.4569 468.2323 483.7515 507.5534 523.4783 581.2279 592.8720 613.0507 635.4600 655.9465 699.4242 713.2004 719.2111 731.4399 739.1188 786.5506 803.7601 809.5253 821.0579 823.6175 852.6027 907.5576 921.4604 931.3295 944.1140 950.6231 962.7003 981.6282 984.2722 991.9101 1006.6331 1025.0500 1031.6167 1032.5981 1037.8387 1063.1153 1070.8623 1091.3583 1104.7954 1110.6001 1112.4515 1120.2356 1136.6302 1139.8190 1144.1680 1155.4956 1161.1095 1175.4454 1185.7728 1198.5556 1202.9801 1250.0351 1258.4653 1268.0747 1272.8549 1298.4941 1306.1698 1319.3563 1325.5911 1336.1591 1369.4853 1377.1920 1392.9619 1410.4560 1423.2828 1430.7065 1440.2069 1442.5370 1451.4553 1452.8535 1455.7502 1462.7531 1466.0614 1470.7366 1472.0105 1477.3168 1480.8527 1481.5038 1488.1728 1491.0112 1556.5443 1576.0139 1582.8842 1607.3039 1640.3433 2863.3885 2874.3910 2898.7136 2963.4033 2972.9228 3022.4055 3031.4831 3043.5314 3049.7099 3053.5273 3080.6633 3082.8452 3090.2442 3125.9987 3126.9987 3127.9000 3136.6317 3150.3611 3151.6620 3153.7342 3174.1751 3176.7864 3181.0322 3529.6913 4.9176 4.3793 4.9028 4.3082 2.6439 4.5870 4.0345 2.1021 3.6979 3.7653 3.2118 5.4793 2.4311 2.0784 2.8335 3.5552 2.7027 1.6569 2.8332 1.6444 1.3654 2.9650 2.6801 2.3732 4.3316 4.9036 4.8607 2.4529 2.8719 3.3721 2.7847 3.5000 3.2440 2.1641 2.4476 4.3736 3.7790 4.1275 4.4364 7.7233 5.3575 6.5767 7.4916 5.7332 6.8004 5.8297 5.3695 2.2110 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