Gaussian 09 GINC-KIMIK2025 CBGUSER 000285686 EM64L-G09RevD.01 28-Mar-2018 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 363.6958999999997 0 1 AuxInfo=1/0/N:10,11,25,26,23,16,18,22,15,27,20,24,21,12,17,19,14,13,9,1,8,7,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.2,25.2/rA:46ClONN2N2NNN1CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s9;s3;s3s5s6;s4s5s7;s12;s12;s1s15;s16;s2s17s18;s2;s20;s21;s21;s22;s23;s24s25;s8s24;s10;s10;s10;s11;s11;s11;s15;s16;s18;s6;s6;s7;s7;s20;s20;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25747.inp" -scrdir="/scratch/" chk=000285686.chk nprocshared=4 mem=7GB #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 000285686 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 35 16 14 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 15 15 16 16 17 18 18 20 20 20 21 21 22 22 23 23 24 24 25 25 26 17 19 20 9 12 13 9 14 13 14 13 37 38 14 39 40 27 10 11 28 29 30 31 32 33 15 16 17 34 18 35 19 19 36 21 41 42 22 23 24 43 25 44 26 27 26 45 46 1.7114 1.3704 1.4616 1.554 1.4434 1.4054 1.4654 1.3218 1.3403 1.428 1.4107 1.0183 1.0116 1.4038 1.0115 1.0112 1.156 1.5353 1.5354 1.1007 1.0958 1.0934 1.1006 1.0931 1.096 1.4095 1.4044 1.3887 1.093 1.3974 1.0927 1.4159 1.3996 1.0865 1.5051 1.1065 1.1063 1.4001 1.4035 1.4034 1.0973 1.3974 1.0895 1.4046 1.4346 1.3972 1.0906 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 9 9 12 9 13 13 13 37 14 14 39 3 3 3 4 4 10 9 9 9 28 28 29 9 9 9 31 31 32 3 3 15 3 3 5 4 4 5 12 12 17 12 12 18 1 1 15 16 16 19 2 2 17 2 2 2 21 21 41 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 3 3 3 4 5 6 6 6 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 12 13 13 14 14 37 38 38 39 40 40 4 10 11 10 11 11 28 29 30 29 30 30 31 32 33 32 33 33 15 16 16 5 6 6 5 7 7 17 34 34 18 35 35 15 19 19 19 36 36 17 18 18 21 41 42 41 42 42 22 23 23 24 43 43 25 44 44 26 27 27 26 45 45 25 46 46 118.067 118.6966 119.9095 120.3547 121.7831 116.5118 115.0413 117.7907 113.4258 116.4827 116.6385 114.9797 111.9593 107.1633 108.366 108.7915 108.68 111.9141 109.5294 111.8648 112.4552 106.4845 107.6712 108.5778 109.532 112.6119 111.8048 107.8155 106.2328 108.5707 118.828 120.525 120.647 123.5387 118.9207 117.5334 125.8309 120.0538 114.0862 118.9813 120.484 120.5343 120.3429 119.7784 119.878 120.4364 119.1602 120.4033 119.1338 119.4803 121.3858 112.8898 126.6208 120.4879 104.8592 108.5295 108.4235 111.8422 111.9492 110.9475 121.0258 118.7347 120.2394 119.2938 120.0194 120.6868 119.9679 120.3785 119.6536 120.7158 119.6227 119.6615 120.4197 119.8241 119.7562 119.3633 120.2159 120.4207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A79 A80 8 8 27 27 24 24 1 1 -1 -2 180.1252 estimate D2E/DX2|estimate D2E/DX2 180.0167 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 20 20 19 19 19 12 12 12 13 13 13 9 9 13 13 9 9 12 12 14 14 14 9 9 14 14 13 13 37 37 38 38 39 39 40 40 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 10 10 10 3 3 16 16 3 3 15 15 12 12 34 34 12 12 35 35 1 1 15 15 16 16 36 36 2 2 41 41 42 42 20 20 23 23 20 20 22 22 21 21 43 43 21 21 44 44 22 22 27 27 23 23 45 45 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 19 19 20 20 20 9 9 9 9 9 9 12 12 12 12 13 13 13 13 9 9 9 14 14 13 13 14 14 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 17 18 21 41 42 4 10 11 4 10 11 15 16 15 16 5 6 5 6 3 10 11 5 7 3 6 4 7 3 5 3 5 4 5 4 5 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 34 17 34 18 35 18 35 1 19 1 19 19 36 19 36 2 18 2 18 2 17 2 17 22 23 22 23 22 23 24 43 24 43 25 44 25 44 26 27 26 27 26 45 26 45 25 46 25 46 24 46 24 46 -178.4187 2.0236 178.8911 59.2283 -61.374 170.6295 -70.1587 50.7795 2.2433 121.4552 -117.6067 85.6779 -94.3778 -105.9891 73.9552 -5.7102 173.2875 -173.9017 5.096 -1.6987 -119.9467 117.9673 4.4089 -173.5058 7.774 -171.2366 -7.3026 170.7203 170.3287 -10.6134 32.4059 -148.5363 -20.2102 161.6416 -161.2637 20.5881 -171.942 -54.1187 68.3814 -50.7101 67.1132 -170.3867 69.3922 -172.7844 -50.2843 175.6193 -64.4191 58.1426 53.7372 173.6988 -63.7394 -66.4303 53.5312 176.093 -179.3537 0.4212 0.7021 -179.523 179.5263 -0.7903 -0.5304 179.1529 179.7729 -0.3521 -0.0019 179.8731 0.0005 -179.99 -179.6825 0.327 0.1176 179.7057 -179.759 -0.1709 179.8751 0.3479 -0.1346 -179.6618 -1.893 178.1868 115.5303 -64.3899 -119.2444 60.8354 -179.9494 0.0935 -0.0304 -179.9874 179.9073 -0.0826 -0.0136 179.9966 0.0511 -179.945 -179.9921 0.0118 0.0376 -179.9719 -179.9725 0.0181 -0.0275 179.9746 179.9686 -0.0293 -0.0171 179.9808 179.9923 -0.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106653 LenC2= 16095 LenP2D= 49173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.23D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00277 0.00307 0.00370 0.00591 0.00782 0.00921 0.01230 0.01514 0.01539 0.01593 0.01654 0.01712 0.01826 0.01897 0.01976 0.02024 0.02034 0.02043 0.02049 0.02052 0.02060 0.02065 0.02076 0.02081 0.02087 0.02093 0.02108 0.02111 0.02124 0.02135 0.02167 0.02284 0.04634 0.05338 0.05427 0.05746 0.05789 0.05901 0.06433 0.06543 0.07423 0.07476 0.07682 0.08889 0.11464 0.13912 0.14616 0.15352 0.15633 0.15992 0.15994 0.15999 0.16000 0.16000 0.16002 0.16003 0.16009 0.16016 0.16035 0.16047 0.16074 0.16095 0.16125 0.16715 0.17935 0.19132 0.22021 0.22782 0.23292 0.23491 0.23766 0.24180 0.24296 0.24835 0.24892 0.24962 0.25012 0.25108 0.25244 0.25480 0.25773 0.26607 0.27194 0.28784 0.28963 0.29301 0.30313 0.32969 0.32989 0.33619 0.33649 0.33862 0.34134 0.34239 0.34460 0.34493 0.34514 0.34564 0.34751 0.34761 0.34887 0.35144 0.35241 0.36138 0.37354 0.39249 0.39953 0.40404 0.41086 0.41412 0.41624 0.42042 0.43947 0.44305 0.44653 0.44789 0.45038 0.45089 0.45286 0.45477 0.45597 0.45740 0.45798 0.46041 0.46616 0.48048 0.50187 0.52755 0.55484 0.59490 1.26335 RFO step: Lambda=-1.67960764D-07. 1 2 3 0.00169497 0.00000160 0.00000000 0.00000233 0.00000221 0.00000221 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.43109 2.63287 2.76874 2.93185 2.71635 2.63025 2.77577 2.50888 2.52855 2.67012 2.60914 1.92148 1.92012 2.61527 1.91918 1.91852 2.25986 2.93836 2.91070 2.08574 2.08775 2.08947 2.08296 2.08610 2.08455 2.68923 2.67486 2.65038 2.06701 2.66507 2.06755 2.68401 2.68025 2.06664 2.87109 2.09827 2.09860 2.66536 2.67952 2.68698 2.06483 2.66756 2.07365 2.68536 2.72337 2.66434 2.06864 2.06789 2.06388 2.11823 2.03536 2.11747 2.04259 2.00813 2.03611 2.13400 2.11121 2.08059 2.07498 2.12646 1.92775 1.88886 1.90733 1.91695 1.88929 1.93389 1.90058 1.92558 1.94751 1.88689 1.89223 1.90973 1.87776 1.96003 1.92684 1.90156 1.88256 1.91302 2.10406 2.10364 2.07549 2.15968 2.06433 2.05878 2.22230 2.08932 1.97126 2.09397 2.09491 2.09431 2.10892 2.07419 2.10007 2.08435 2.07928 2.11955 2.10219 2.08115 2.09984 2.03569 2.18129 2.06620 1.89003 1.91405 1.91433 1.92879 1.92661 1.89011 2.12210 2.07324 2.08784 2.09155 2.08804 2.10359 2.10328 2.09437 2.08553 2.10093 2.09319 2.08907 2.09912 2.09288 2.09118 2.08365 2.09095 2.10859 3.14697 3.14257 -3.13046 0.01541 -3.13779 1.03937 -1.03424 2.71253 -1.47162 0.63591 -0.59366 1.50537 -2.67028 1.46028 -1.68182 -1.50898 1.63211 0.28166 -2.89087 -3.02446 0.08620 0.52879 -1.55331 2.61634 -0.16212 3.00806 0.12021 -2.99054 -0.20082 2.91382 -3.06555 0.04692 0.14120 -3.02952 -0.04256 3.12371 3.04836 -0.06856 -3.07709 -1.00884 1.11803 -0.97132 1.09693 -3.05939 1.11516 -3.09978 -0.97291 3.09639 -1.09441 1.04625 0.99605 3.08843 -1.05409 -1.10695 0.98543 3.12610 -3.13334 0.00889 0.00876 -3.13220 3.13107 -0.00706 -0.01103 3.13403 -3.14059 -0.00071 0.00037 3.14025 0.00521 -3.13590 -3.13990 0.00218 -0.00289 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0.00141 0.00157 0.00146 0.00148 0.00137 -0.00021 -0.00023 -0.00010 -0.00012 0.00023 0.00024 0.00012 0.00013 0.00003 0.00003 0.00004 0.00005 -0.00006 -0.00003 -0.00007 -0.00004 0.00004 0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00005 -0.00003 -0.00012 0.00030 0.00002 -0.00001 -0.00008 -0.00008 0.00004 0.00005 0.00004 0.00002 -0.00005 -0.00002 -0.00005 -0.00007 -0.00004 -0.00002 0.00012 0.00010 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00007 0.00000 -0.00010 -0.00001 0.00004 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00011 0.00018 -0.00023 0.00017 -0.00040 -0.00006 -0.00027 0.00010 0.00011 0.00002 -0.00008 0.00009 -0.00008 0.00007 0.00027 -0.00007 -0.00011 -0.00008 0.00009 -0.00021 -0.00010 0.00016 0.00007 0.00000 -0.00016 -0.00002 0.00006 0.00010 0.00002 -0.00001 -0.00001 0.00008 -0.00007 -0.00007 0.00012 -0.00004 -0.00001 0.00005 -0.00003 0.00014 -0.00011 -0.00003 -0.00004 0.00017 -0.00013 0.00005 0.00009 -0.00014 0.00005 -0.00006 0.00002 -0.00005 -0.00001 0.00006 -0.00018 0.00005 0.00017 0.00001 0.00000 -0.00004 -0.00007 0.00005 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00011 -0.00030 -0.00078 -0.00064 -0.00057 -0.00050 -0.00058 -0.00199 -0.00209 -0.00198 -0.00119 -0.00128 -0.00118 -0.00041 -0.00033 -0.00122 -0.00113 -0.00012 0.00054 0.00068 0.00135 0.00145 0.00145 0.00167 -0.00058 -0.00078 0.00102 0.00036 -0.00070 -0.00052 -0.00058 0.00004 0.00049 0.00111 -0.00025 -0.00042 0.00029 0.00012 0.00044 0.00056 0.00035 0.00034 0.00047 0.00025 0.00011 0.00024 0.00002 0.00006 0.00007 0.00009 0.00007 0.00007 0.00010 0.00027 0.00028 0.00030 0.00016 0.00027 0.00008 0.00019 -0.00021 -0.00011 -0.00013 -0.00003 0.00015 -0.00003 0.00004 -0.00014 0.00011 0.00012 0.00002 0.00002 -0.00003 -0.00016 0.00014 0.00001 -0.00020 -0.00005 -0.00020 -0.00006 0.00164 0.00156 0.00160 0.00151 0.00155 0.00147 -0.00021 -0.00023 -0.00013 -0.00014 0.00021 0.00023 0.00013 0.00014 0.00005 0.00005 0.00007 0.00006 -0.00005 -0.00003 -0.00007 -0.00004 0.00003 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00005 -0.00003 3.43096 2.63318 2.76876 2.93184 2.71626 2.63016 2.77581 2.50893 2.52859 2.67013 2.60909 1.92146 1.92008 2.61520 1.91913 1.91850 2.25997 2.93846 2.91068 2.08573 2.08774 2.08949 2.08295 2.08605 2.08452 2.68925 2.67488 2.65038 2.06702 2.66509 2.06754 2.68401 2.68018 2.06664 2.87099 2.09826 2.09865 2.66533 2.67953 2.68700 2.06485 2.66755 2.07366 2.68539 2.72335 2.66435 2.06864 2.06789 2.06377 2.11840 2.03513 2.11765 2.04219 2.00807 2.03584 2.13410 2.11131 2.08061 2.07490 2.12654 1.92767 1.88893 1.90761 1.91688 1.88918 1.93381 1.90067 1.92537 1.94741 1.88705 1.89230 1.90973 1.87760 1.96001 1.92690 1.90166 1.88258 1.91302 2.10405 2.10371 2.07542 2.15961 2.06446 2.05874 2.22229 2.08936 1.97123 2.09411 2.09480 2.09428 2.10887 2.07436 2.09995 2.08440 2.07937 2.11941 2.10223 2.08109 2.09986 2.03563 2.18128 2.06627 1.88985 1.91410 1.91450 1.92881 1.92661 1.89006 2.12203 2.07329 2.08787 2.09156 2.08804 2.10359 2.10326 2.09437 2.08555 2.10090 2.09321 2.08908 2.09912 2.09288 2.09118 2.08366 2.09090 2.10862 3.14708 3.14227 -3.13124 0.01477 -3.13836 1.03886 -1.03483 2.71054 -1.47371 0.63393 -0.59485 1.50409 -2.67146 1.45987 -1.68215 -1.51019 1.63097 0.28154 -2.89033 -3.02377 0.08755 0.53024 -1.55186 2.61801 -0.16270 3.00728 0.12123 -2.99018 -0.20152 2.91330 -3.06613 0.04696 0.14169 -3.02841 -0.04281 3.12329 3.04865 -0.06844 -3.07665 -1.00828 1.11838 -0.97098 1.09739 -3.05914 1.11527 -3.09954 -0.97289 3.09645 -1.09434 1.04635 0.99612 3.08850 -1.05399 -1.10668 0.98571 3.12640 -3.13317 0.00917 0.00884 -3.13201 3.13086 -0.00717 -0.01116 3.13400 -3.14044 -0.00073 0.00041 3.14011 0.00532 -3.13578 -3.13988 0.00220 -0.00293 3.13456 3.14055 -0.00515 3.13998 0.00286 -0.00212 -3.13923 0.02888 -3.11647 2.12568 -1.01967 -2.06709 1.07075 3.13688 -0.00554 -0.00092 3.13985 -3.13712 0.00492 0.00079 -3.14035 0.00044 -3.14048 -3.14032 0.00194 -0.00017 -3.14104 3.14098 0.00011 0.00019 3.14121 3.14111 -0.00106 -0.00032 -3.14134 3.14055 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000019 0.006599 0.001695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.961240e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 15 15 16 16 17 18 18 20 20 20 21 21 22 22 23 23 24 24 25 25 26 17 19 20 9 12 13 9 14 13 14 13 37 38 14 39 40 27 10 11 28 29 30 31 32 33 15 16 17 34 18 35 19 19 36 21 41 42 22 23 24 43 25 44 26 27 26 45 46 1.8157 1.3933 1.4652 1.5515 1.4374 1.3919 1.4689 1.3276 1.3381 1.413 1.3807 1.0168 1.0161 1.3839 1.0156 1.0152 1.1959 1.5549 1.5403 1.1037 1.1048 1.1057 1.1023 1.1039 1.1031 1.4231 1.4155 1.4025 1.0938 1.4103 1.0941 1.4203 1.4183 1.0936 1.5193 1.1104 1.1105 1.4104 1.4179 1.4219 1.0927 1.4116 1.0973 1.421 1.4411 1.4099 1.0947 1.0943 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 9 9 12 9 13 13 13 37 14 14 39 3 3 3 4 4 10 9 9 9 28 28 29 9 9 9 31 31 32 3 3 15 3 3 5 4 4 5 12 12 17 12 12 18 1 1 15 16 16 19 2 2 17 2 2 2 21 21 41 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 2 3 3 3 4 5 6 6 6 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 20 12 13 13 14 14 37 38 38 39 40 40 4 10 11 10 11 11 28 29 30 29 30 30 31 32 33 32 33 33 15 16 16 5 6 6 5 7 7 17 34 34 18 35 35 15 19 19 19 36 36 17 18 18 21 41 42 41 42 42 22 23 23 24 43 43 25 44 44 26 27 27 26 45 45 25 46 46 118.2518 121.3654 116.6177 121.3223 117.0319 115.0572 116.6604 122.2692 120.9633 119.209 118.8878 121.837 110.4519 108.2238 109.2822 109.8331 108.2482 110.8039 108.8954 110.3275 111.5839 108.1108 108.4168 109.4196 107.5877 112.3017 110.3996 108.9516 107.8628 109.6081 120.5537 120.5295 118.9168 123.7404 118.2775 117.9593 127.3285 119.709 112.945 119.9755 120.0295 119.9949 120.8319 118.8423 120.3254 119.4246 119.1339 121.4414 120.4464 119.2414 120.3122 116.6362 124.9786 118.3848 108.291 109.667 109.6831 110.5117 110.3867 108.2951 121.5873 118.7877 119.6247 119.8371 119.6361 120.5268 120.5089 119.9987 119.4923 120.3743 119.9311 119.6946 120.2707 119.9134 119.8159 119.3843 119.8024 120.8133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 8 27 24 1 -1 180.3083 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 20 20 19 19 19 12 12 12 13 13 13 9 9 13 13 9 9 12 12 14 14 14 9 9 14 14 13 13 37 37 38 38 39 39 40 40 3 3 3 4 4 4 11 11 11 3 3 3 4 4 4 10 10 10 3 3 16 16 3 3 15 15 12 12 34 34 12 12 35 35 1 1 15 15 16 16 36 36 2 2 41 41 42 42 20 20 23 23 20 20 22 22 21 21 43 43 21 21 44 44 22 22 27 27 23 23 45 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 19 19 20 20 20 9 9 9 9 9 9 12 12 12 12 13 13 13 13 9 9 9 14 14 13 13 14 14 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 17 18 21 41 42 4 10 11 4 10 11 15 16 15 16 5 6 5 6 3 10 11 5 7 3 6 4 7 3 5 3 5 4 5 4 5 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 34 17 34 18 35 18 35 1 19 1 19 19 36 19 36 2 18 2 18 2 17 2 17 22 23 22 23 22 23 24 43 24 43 25 44 25 44 26 27 26 27 26 45 26 45 25 46 25 46 24 46 24 -179.3619 0.8827 -179.782 59.5513 -59.2578 155.4166 -84.3176 36.4351 -34.0142 86.2516 -152.9958 83.668 -96.3613 -86.458 93.5128 16.1379 -165.6347 -173.2885 4.9389 30.2976 -88.9983 149.9054 -9.2885 172.3489 6.8873 -171.3453 -11.5061 166.9495 -175.643 2.6882 8.09 -173.5788 -2.4385 178.9754 174.6582 -3.928 -176.3043 -57.8025 64.0582 -55.6526 62.8492 -175.2901 63.894 -177.6043 -55.7436 177.41 -62.7053 59.9458 57.0694 176.9541 -60.3947 -63.4238 56.4609 179.1121 -179.5269 0.5095 0.5019 -179.4617 179.3968 -0.4047 -0.632 179.5666 -179.9425 -0.0406 0.0211 179.923 0.2984 -179.6736 -179.9031 0.1249 -0.1657 179.6065 179.9321 -0.2957 179.9186 0.1671 -0.1097 -179.8611 1.5609 -178.6497 121.7011 -58.5095 -118.5243 61.2652 179.7424 -0.3041 -0.0453 179.9082 -179.7558 0.2691 0.0378 -179.9372 0.022 -179.939 -179.931 0.1079 -0.0064 -179.9664 179.9687 0.0087 0.0093 179.9778 179.9704 -0.061 -0.017 -179.9853 179.943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 363.6958999999997 AuxInfo=1/0/N:10,11,25,26,23,16,18,22,15,27,20,24,21,12,17,19,14,13,9,1,8,7,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.2,25.2/rA:46ClONN2N2NNN1CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s9;s3;s3s5s6;s4s5s7;s12;s12;s1s15;s16;s2s17s18;s2;s20;s21;s21;s22;s23;s24s25;s8s24;s10;s10;s10;s11;s11;s11;s15;s16;s18;s6;s6;s7;s7;s20;s20;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.792516 0.000000 5.149447 5.593368 0.000000 7.250030 7.872006 2.503072 0.000000 7.269429 7.761244 2.419361 2.448751 0.000000 5.957553 6.120333 2.425443 4.213538 2.352575 0.000000 9.152333 9.724471 4.158405 2.361474 2.376158 4.711954 0.000000 5.653874 5.700910 10.649262 12.786489 12.799318 11.156014 14.752797 0.000000 5.903164 6.474881 1.553960 1.465422 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1.100643 4.030194 4.460749 3.811047 4.853105 4.361710 5.775320 5.385163 6.007371 7.854021 9.161999 9.559687 10.164962 10.878837 11.408094 11.741702 11.496934 2.717986 3.859231 3.130967 0.000000 5.552336 5.431379 2.808495 3.407485 4.771712 4.992003 5.597635 10.443771 2.200665 2.780740 1.093125 2.725591 4.067030 4.407680 3.479067 2.885439 4.174671 3.713458 4.274279 6.093532 7.394892 7.802514 8.422148 9.133637 9.662442 9.989471 9.795153 3.207641 3.772745 2.541974 1.772722 0.000000 6.856184 6.518699 2.746192 2.744012 3.877959 4.490310 4.441801 11.875616 2.192901 3.504855 1.096027 3.223920 3.499229 3.445245 4.423366 3.169627 5.301146 4.328888 5.263243 7.022530 8.450238 9.026259 9.378188 10.401324 10.702905 11.174550 11.166485 3.866174 4.353468 3.769395 1.757022 1.777448 0.000000 2.861214 4.481950 2.679487 4.568390 4.631881 3.931213 6.374324 8.514009 3.391510 2.897496 4.264455 2.178181 3.579823 5.019557 1.092980 3.435781 2.159902 3.921773 3.428601 5.811515 6.809339 6.648034 8.157353 7.895264 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11.398811 6.051861 4.563168 5.443310 6.624856 6.079482 5.782372 4.353915 4.560719 6.177071 0.000000 4.842579 5.308082 2.612474 4.806463 3.264688 1.016085 5.563207 10.283337 4.116244 4.616644 5.053705 2.471658 2.106363 4.422771 2.777219 3.143306 3.612802 3.912512 4.127760 6.223424 7.488042 7.773018 8.621603 9.113239 9.840382 10.068356 9.678660 5.697181 4.353934 4.637503 6.054209 5.076746 5.139462 3.011093 3.585961 4.741747 1.769014 0.000000 9.829893 10.310024 4.711047 2.551856 3.269875 5.563111 1.015585 15.762568 4.002241 4.657085 4.866507 6.109594 4.372607 2.078096 7.118618 6.729195 8.448310 8.133857 8.921279 11.026379 12.501667 13.028387 13.480116 14.443994 14.844376 15.299900 15.118887 4.572863 4.533309 5.741888 4.776223 5.915697 4.882956 7.006020 6.266108 8.729287 5.664220 6.451296 0.000000 9.640773 10.170459 4.607460 3.251757 2.461135 4.646133 1.015236 15.557939 4.459188 5.107588 5.620208 5.988843 3.769769 2.074496 6.959463 6.640679 8.288010 8.033546 8.787251 10.911990 12.374245 12.870891 13.373091 14.280555 14.726524 15.155507 14.931577 5.350340 4.686042 6.126454 5.837713 6.564365 5.595989 6.825480 6.217297 8.650237 4.462021 5.636018 1.774793 0.000000 4.929660 2.115327 6.520649 8.456956 8.721964 7.345989 10.319360 6.794277 7.275440 7.941031 6.558530 5.169364 7.482349 9.048171 5.106157 4.200598 4.070666 2.856462 2.746015 1.110355 2.173347 3.293290 2.826669 4.499995 4.166947 4.854392 5.715649 8.678416 8.587463 7.318206 7.409408 5.769494 6.309237 6.104729 4.735037 2.363476 8.212604 6.592381 10.784062 10.830970 0.000000 4.939995 2.115666 6.522737 8.705154 8.463452 6.744397 10.285033 6.765428 7.597829 8.313676 7.198909 5.168553 7.194648 9.043141 5.110291 4.189077 4.075919 2.841341 2.744286 1.110534 2.171895 3.273760 2.843773 4.483276 4.176025 4.849420 5.691147 9.199425 8.765640 7.767662 8.185271 6.544932 6.904399 6.111158 4.717942 2.334494 7.476260 5.907942 10.886123 10.640434 1.800092 0.000000 3.448578 2.323016 7.741839 10.002803 9.853492 8.074177 11.822809 3.560350 8.621603 8.721683 8.319625 6.332431 8.521674 10.457150 5.459975 6.047087 4.058944 4.815605 3.603186 2.768095 2.169660 1.092661 3.434213 2.189521 3.924457 3.458628 2.713476 9.546454 9.119201 7.832623 9.172902 7.378122 8.478227 6.048644 6.981245 5.007863 8.866468 7.115057 12.426521 12.252210 3.548813 3.520182 0.000000 6.980319 4.140212 9.048440 11.042421 11.091224 9.496215 12.752012 6.553083 9.929013 10.642417 9.238559 7.697961 9.849452 11.529632 7.611542 6.635129 6.462548 5.277603 5.152635 2.725035 2.184163 3.439840 1.097329 3.916109 2.173005 3.436609 5.357249 11.411901 11.229751 10.021696 10.091180 8.496846 8.879998 8.591259 7.022388 4.541243 10.237918 8.681151 13.256221 13.174352 2.748108 2.783514 4.341496 0.000000 8.299241 5.858739 11.263133 13.336401 13.344072 11.619724 15.098889 5.726201 12.138883 12.688731 11.460998 9.860770 12.059766 13.836741 9.541983 8.934450 8.249658 7.535630 7.114681 4.703328 3.446626 3.926458 2.175358 3.437654 1.094677 2.172776 4.644422 13.450497 13.253318 11.952861 12.278800 10.624338 11.204015 10.416537 9.426383 6.929571 12.342211 10.729801 15.622368 15.518079 4.912409 4.928482 5.019107 2.497749 0.000000 7.793730 6.102021 11.783672 13.981179 13.899642 12.058593 15.809041 3.531515 12.654030 12.914143 12.115412 10.346305 12.568214 14.475522 9.689689 9.715095 8.296673 8.320967 7.492068 5.455277 3.936411 3.455338 3.443008 2.182311 2.183092 1.094278 2.695818 13.683483 13.396176 12.041061 12.919703 11.170273 12.078398 10.372841 10.429356 8.015796 12.785816 11.092986 16.379528 16.230017 5.927936 5.922467 4.360165 4.345071 2.514753 0.000000 0.4902973 0.0620691 0.0591460 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= 291 292 294 294 294 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 106653 LenC2= 15907 LenP2D= 48556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.45D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 295 295 296 296 296 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1597.12617849484 -1597.14232514955 -0.016146654706 -1597.43382189384 -0.291496744291 -1594.46330283861 2.970519055230 -1597.16530710636 -2.702004267752 -1597.56276605523 -0.397458948865 -1597.59381008792 -0.031044032693 -1597.60325144841 -0.009441360493 -1597.60414453449 -0.000893086080 -1597.60425919709 -0.000114662591 -1597.60426986931 -0.000010672223 -1597.60436065477 -0.000090785466 -1597.60436995488 -0.000009300106 -1597.60436500616 0.000004948723 -1597.60437110254 -0.000006096382 -1597.60437133719 -0.000000234652 -1597.60437134337 -0.000000006182 -1597.60437134381 -0.000000000433 -1597.60437134393 -0.000000000128 -1597.60437134390 0.000000000034 -1597.60437134 20 1.591612266799e+03 -8.602447074721e+03 2.982895647453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 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. -2.32062441e-01 -2.11128752e+00 7.69704035e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 8 7 7 7 7 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 -0.028282558 0.032522960 -0.023750362 -0.008637763 -0.006074480 0.004620832 0.001888133 -0.016353271 -0.007386102 0.007207282 -0.000598317 0.002628648 0.004202790 -0.003933369 0.004467778 0.006153552 0.015402696 0.002948913 -0.011618402 0.006226391 -0.007252831 -0.027135265 0.069417555 -0.048482104 0.006208522 -0.003880443 -0.010727327 0.002898277 0.009426626 0.003965632 0.002412699 0.002575750 0.008403518 0.016455205 0.001690079 -0.002380819 0.005088401 0.003337397 0.003334516 -0.010936152 -0.003578004 -0.001849154 0.004751753 0.002144105 -0.001494820 0.005948654 -0.005088466 0.002843161 0.021843634 -0.023389896 0.017160614 -0.001625310 -0.004299538 0.002766220 0.001030496 0.008740956 -0.006481048 0.003168882 0.008247432 -0.006394339 0.004787437 -0.005290955 0.003721199 0.009646368 0.006031622 -0.004026118 0.000782788 -0.003515100 0.002477001 -0.004367888 0.008034952 -0.005584903 -0.008488813 -0.006632310 0.004607208 -0.010432654 -0.000729411 0.000389200 0.024780995 -0.064186322 0.044824262 0.001612350 -0.000335214 0.003139039 0.002137016 -0.002277782 -0.005518956 -0.007172945 -0.000081247 0.001786984 0.001873183 0.003168792 -0.001062002 -0.007343795 0.001484839 -0.000417801 0.001953664 -0.005584263 -0.001877404 0.000579290 -0.000740753 -0.000088577 0.001445691 0.000285380 -0.000190663 -0.002756911 -0.003351301 0.002276985 0.007539595 -0.001732578 0.003261094 -0.012155965 0.000972971 0.002168797 0.001451904 0.004828793 0.009208281 -0.000008132 -0.008298235 -0.006280234 -0.000498119 -0.003809614 0.002218324 -0.000933371 -0.003461016 0.003185733 -0.002815119 -0.002763549 0.001774204 0.001864253 -0.003815691 0.002626499 -0.002165620 -0.001683672 0.001131781 -0.002338036 0.000945502 -0.000690857 0.069417555 0.012638716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1597.62580190166 -1597.62609933727 -0.000297435608 -1597.62609907262 0.000000264643 -1597.62625906315 -0.000159990526 -1597.62626252934 -0.000003466190 -1597.62626254911 -0.000000019772 -1597.62626861249 -0.000006063378 -1597.62626878746 -0.000000174972 -1597.62626879225 -0.000000004784 -1597.62626879256 -0.000000000311 -1597.62626879261 -0.000000000052 -1597.62626879267 -0.000000000055 -1597.62626879 12 1.590750022816e+03 -8.542092498805e+03 2.953211831337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 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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 -0.018855 -0.274046 -0.315269 -0.094486 -0.172683 -0.633883 -0.613952 -0.016749 0.187193 -0.685028 -0.703940 0.353235 0.230926 -0.024159 -0.315997 -0.378368 -0.349421 -0.325841 0.510311 -0.393812 0.395717 -0.528141 -0.370230 0.400921 -0.207682 -0.376099 -0.263672 0.237624 0.232169 0.211797 0.243050 0.205203 0.225684 0.285786 0.262184 0.257183 0.335528 0.340636 0.316461 0.320752 0.233065 0.230272 0.309582 0.235186 0.239434 0.262417 0.00000 -7.41029015e-02 -2.51991744e+00 9.88385742e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1884 -6.4050 2.5122 6.8826 -184.2461 -162.3973 -164.8822 24.2007 -27.0763 1.5953 -13.7376 8.1112 5.6264 24.2007 -27.0763 1.5953 151.6465 -77.9523 4.7947 32.0811 -247.4562 139.9780 35.4350 -48.5567 29.9179 -3.6339 -19542.6782 -1733.1138 -1338.1078 600.1134 -1217.6191 -251.2672 221.5755 -333.0928 280.2896 -3906.6944 -3935.0735 -489.7139 272.1408 -242.6506 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AuxInfo=1/0/N:10,11,25,26,23,16,18,22,15,27,20,24,21,12,17,19,14,13,9,1,8,7,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.2,25.2/rA:46ClONN2N2NNN1CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s9;s3;s3s5s6;s4s5s7;s12;s12;s1s15;s16;s2s17s18;s2;s20;s21;s21;s22;s23;s24s25;s8s24;s10;s10;s10;s11;s11;s11;s15;s16;s18;s6;s6;s7;s7;s20;s20;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000285686 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H19ClN6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.6958999999997 0 1 AuxInfo=1/0/N:10,11,25,26,23,16,18,22,15,27,20,24,21,12,17,19,14,13,9,1,8,7,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.2,25.2/rA:46ClONN2N2NNN1CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s9;s3;s3s5s6;s4s5s7;s12;s12;s1s15;s16;s2s17s18;s2;s20;s21;s21;s22;s23;s24s25;s8s24;s10;s10;s10;s11;s11;s11;s15;s16;s18;s6;s6;s7;s7;s20;s20;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-969.inp" -scrdir="/scratch/" chk=000285686-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 000285686 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 35 16 14 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000050 0.081672 0.025252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.247918e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2400.5043756631 316 736 316 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.6958999999997 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3.458628 2.713476 9.546454 9.119201 7.832623 9.172902 7.378123 8.478227 6.048644 6.981245 5.007863 8.866469 7.115057 12.426521 12.252210 3.548813 3.520182 0.000000 6.980318 4.140211 9.048439 11.042420 11.091224 9.496214 12.752012 6.553083 9.929012 10.642417 9.238559 7.697960 9.849452 11.529632 7.611541 6.635128 6.462548 5.277603 5.152634 2.725034 2.184163 3.439839 1.097329 3.916108 2.173005 3.436609 5.357249 11.411900 11.229751 10.021695 10.091180 8.496845 8.879997 8.591258 7.022387 4.541243 10.237918 8.681151 13.256220 13.174351 2.748108 2.783514 4.341496 0.000000 8.299241 5.858739 11.263133 13.336402 13.344072 11.619723 15.098889 5.726201 12.138884 12.688732 11.460999 9.860770 12.059766 13.836742 9.541984 8.934451 8.249658 7.535630 7.114681 4.703328 3.446627 3.926458 2.175358 3.437654 1.094678 2.172776 4.644423 13.450497 13.253318 11.952861 12.278801 10.624339 11.204015 10.416537 9.426382 6.929571 12.342212 10.729801 15.622368 15.518079 4.912409 4.928482 5.019107 2.497749 0.000000 7.793730 6.102021 11.783672 13.981180 13.899642 12.058593 15.809041 3.531515 12.654031 12.914143 12.115413 10.346305 12.568214 14.475522 9.689690 9.715095 8.296672 8.320968 7.492068 5.455276 3.936411 3.455337 3.443008 2.182311 2.183093 1.094278 2.695818 13.683483 13.396176 12.041061 12.919703 11.170273 12.078398 10.372840 10.429356 8.015796 12.785816 11.092986 16.379527 16.230017 5.927937 5.922467 4.360164 4.345071 2.514753 0.000000 C19H19ClN6O 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 0 363.6958999999997 AuxInfo=1/0/N:10,11,25,26,23,16,18,22,15,27,20,24,21,12,17,19,14,13,9,1,8,7,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,24.2,25.2/rA:46ClONN2N2NNN1CCCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s9;s9;s3;s3s5s6;s4s5s7;s12;s12;s1s15;s16;s2s17s18;s2;s20;s21;s21;s22;s23;s24s25;s8s24;s10;s10;s10;s11;s11;s11;s15;s16;s18;s6;s6;s7;s7;s20;s20;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4902973 0.0620691 0.0591460 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= 106653 LenC2= 15907 LenP2D= 48556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.45D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 294 294 296 296 296 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1597.17639137457 -1596.60310966263 0.573281711942 -1597.16453553086 -0.561425868236 -1597.15566998314 0.008865547719 -1597.58688702689 -0.431217043741 -1597.60522080582 -0.018333778932 -1597.62115757071 -0.015936764893 -1597.62523027783 -0.004072707116 -1597.62600819417 -0.000777916342 -1597.62606717137 -0.000058977197 -1597.62608558673 -0.000018415363 -1597.62625665163 -0.000171064901 -1597.62626537320 -0.000008721575 -1597.62626012523 0.000005247970 -1597.62626687686 -0.000006751626 -1597.62626710992 -0.000000233061 -1597.62626711629 -0.000000006366 -1597.62626711687 -0.000000000583 -1597.62626711692 -0.000000000050 -1597.62626711701 -0.000000000094 -1597.62626712 20 1.590749974979e+03 -8.542092403362e+03 2.953211785602e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 939524096 MDV= 939318387 LenX= 939318387 LenY= 939218090 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523316 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= 640000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 7.52D+02 1.20D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 1.86D+02 4.29D+00. 138 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 1.61D+00 1.17D-01. 138 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 1.18D-03 5.82D-03. 111 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 3.55D-07 5.52D-05. 18 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 2.75D-11 4.16D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 5.29D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 684 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.998 24.839 252.337 -3.607 1.681 165.014 657.366 68.953 539.222 -9.521 9.104 287.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6914.800S 2018-03-28T19:00:25.000+02:00 -100.71648 -18.82596 -14.03063 -14.02120 -14.01973 -13.98985 -13.96565 -13.94700 -10.01070 -10.00216 -9.99259 -9.98491 -9.97580 -9.97160 -9.96729 -9.96437 -9.95355 -9.95109 -9.93995 -9.93992 -9.93984 -9.93885 -9.93743 -9.93603 -9.93461 -9.87760 -9.87666 -9.19525 -7.02133 -7.00726 -7.00666 -1.00754 -0.92702 -0.86197 -0.84340 -0.84121 -0.82283 -0.81230 -0.78860 -0.77505 -0.76759 -0.74500 -0.71837 -0.70149 -0.69105 -0.68017 -0.65538 -0.61658 -0.60718 -0.59498 -0.58676 -0.56649 -0.55781 -0.55312 -0.51717 -0.51458 -0.50807 -0.49171 -0.48210 -0.46572 -0.46388 -0.45904 -0.45667 -0.43630 -0.43447 -0.42733 -0.41328 -0.40620 -0.40555 -0.40458 -0.39453 -0.39112 -0.38541 -0.38399 -0.36636 -0.35821 -0.34994 -0.34784 -0.34010 -0.33689 -0.32868 -0.32277 -0.31740 -0.31499 -0.30966 -0.30746 -0.30474 -0.30405 -0.30133 -0.29989 -0.27871 -0.25394 -0.24901 -0.24674 -0.24260 -0.22424 -0.21912 -0.19446 -0.17602 -0.16463 -0.09270 -0.07023 -0.06381 -0.06160 -0.03458 -0.01922 -0.01839 0.01449 0.02750 0.05729 0.05950 0.06273 0.06734 0.07087 0.07906 0.08798 0.08831 0.09678 0.10290 0.10531 0.11325 0.11481 0.11964 0.12255 0.12787 0.12969 0.13463 0.13819 0.14399 0.15306 0.15590 0.16229 0.16741 0.17222 0.17973 0.18018 0.19152 0.19495 0.20025 0.20939 0.21133 0.21334 0.21985 0.22249 0.22308 0.23320 0.24697 0.24775 0.25075 0.25633 0.25905 0.26248 0.26900 0.27216 0.27432 0.28029 0.28606 0.29290 0.30039 0.30387 0.30878 0.31721 0.31901 0.32150 0.32519 0.33112 0.33464 0.34369 0.34823 0.34909 0.35070 0.36064 0.36360 0.36858 0.36974 0.37470 0.37634 0.38214 0.38536 0.38705 0.39098 0.39650 0.40099 0.40374 0.40775 0.41674 0.42088 0.42797 0.43010 0.43645 0.44460 0.44665 0.45091 0.45808 0.46616 0.48748 0.49147 0.49243 0.49943 0.50627 0.51228 0.51577 0.52671 0.53294 0.54581 0.56065 0.56364 0.57119 0.58565 0.59110 0.59218 0.59487 0.60891 0.61254 0.61663 0.62483 0.62930 0.63902 0.65265 0.66633 0.68373 0.68689 0.69462 0.70350 0.71528 0.73118 0.74088 0.74233 0.75235 0.76842 0.77500 0.80896 0.82183 0.83952 0.84607 0.86216 0.86847 0.87838 0.88636 0.90124 0.91041 0.91588 0.92135 0.93164 0.94182 0.95281 0.95728 0.96039 0.96742 0.98643 0.98687 0.99689 1.01928 1.03220 1.03753 1.05294 1.05989 1.07410 1.08205 1.09412 1.10347 1.10708 1.12123 1.15345 1.15347 1.16235 1.17238 1.20158 1.21027 1.22110 1.26310 1.27587 1.29882 1.32565 1.33311 1.34891 1.36267 1.37458 1.40826 1.44458 1.46986 1.51089 1.51809 1.56676 1.80976 5.86691 5.90201 5.90957 8.83653 22.26669 22.29982 22.42481 22.47224 22.49101 22.51440 22.51660 22.54804 22.57010 22.58824 22.60195 22.62089 22.65105 22.65262 22.66002 22.68024 22.69280 22.75349 22.76694 31.46844 31.47779 31.48532 31.56694 31.58931 31.59171 41.54287 217.74193 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 Cl O N N N N 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 -0.018863 -0.274074 -0.315349 -0.094447 -0.172664 -0.633916 -0.613954 -0.016765 0.187015 -0.685047 -0.703785 0.353163 0.231119 -0.024209 -0.316028 -0.378392 -0.349235 -0.325985 0.510528 -0.393875 0.395668 -0.527929 -0.370318 0.400894 -0.207641 -0.376115 -0.263630 0.237627 0.232184 0.211807 0.243024 0.205175 0.225658 0.285780 0.262158 0.257164 0.335525 0.340637 0.316464 0.320749 0.233065 0.230272 0.309501 0.235212 0.239414 0.262419 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O N N N N N N C C C C C C C C C C C C C C C C C C C -0.018863 -0.274074 -0.315349 -0.094447 -0.172664 0.042245 0.023259 -0.016765 0.187015 -0.003429 -0.029928 0.353163 0.231119 -0.024209 -0.030248 -0.116234 -0.349235 -0.068820 0.510528 0.069462 0.395668 -0.218428 -0.135107 0.400894 0.031774 -0.113696 -0.263630 0.00000 1.65682619e-01 -2.62226641e+00 6.54479170e-01 4.12998427e+02 2.48394299e+01 2.52336699e+02 -3.60707045e+00 1.68081725e+00 1.65013555e+02 -4.0114 -1.3703 -0.0010 -0.0003 0.0008 6.8882 11.7448 14.5773 22.4943 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4416 14.1703 22.2624 32.1327 42.2016 59.4254 80.2591 97.7318 111.2283 120.5393 139.4440 145.1796 153.2303 180.3390 194.2965 206.5343 211.6858 223.9027 224.9616 271.5036 293.7183 304.2726 315.6061 333.3560 360.1491 371.6272 379.9236 381.3410 384.4455 388.6745 427.9074 447.0035 453.0184 456.0594 487.4169 504.0478 515.4231 518.3865 524.2916 532.1727 544.5953 563.4711 580.8497 594.9099 607.0062 621.2889 663.0527 670.4729 701.5982 706.5033 717.7596 724.9669 733.6638 801.4593 805.9459 814.3938 823.6468 860.1278 887.8541 910.1149 914.6939 929.3382 944.4599 947.3771 948.2164 960.3232 986.9849 989.9324 992.6787 993.2894 1022.5367 1033.5676 1050.0454 1096.8256 1105.4006 1119.9524 1130.0405 1141.5575 1155.5125 1187.3660 1190.8478 1213.0296 1215.9497 1241.5744 1250.3799 1259.1699 1288.4188 1300.3238 1337.4648 1358.0307 1366.3529 1381.5755 1386.0003 1399.1945 1403.9647 1432.2568 1446.2597 1449.8946 1459.6382 1463.2061 1470.1685 1472.8634 1476.8420 1485.3467 1532.7665 1551.6075 1569.7753 1590.5281 1603.6663 1610.7586 1616.2994 1617.8598 2181.2973 2943.1159 2980.0957 2996.9723 2997.1732 3079.9868 3093.3595 3099.7595 3109.6426 3121.6780 3151.2063 3152.8694 3167.7661 3172.1666 3173.0792 3182.7511 3554.0531 3567.7714 3708.5391 3729.9570 10.8075 4.6777 5.1470 6.7005 6.2312 5.0561 5.7548 4.1406 9.1927 4.2745 4.9983 5.4679 7.1372 5.0604 5.1502 2.4889 2.6994 4.4437 1.7194 1.0295 3.9822 2.7192 2.8796 3.4512 5.9282 1.4168 1.3758 4.4579 2.3385 5.0335 4.6585 3.1763 3.1991 7.7627 3.1475 2.0209 2.0293 3.9312 1.5621 2.4821 2.9898 6.4189 4.5243 4.8277 4.7882 4.6060 6.4396 8.1746 2.0718 6.2533 4.4598 11.0256 5.9609 1.6730 1.8301 2.2849 5.8711 2.8177 1.5016 1.5848 1.3209 3.8121 1.5283 1.8561 1.4193 3.2930 6.1759 1.3724 1.3815 6.4961 1.7433 2.8075 3.4845 1.7560 1.9338 2.2296 2.0432 1.3220 1.7755 1.0895 3.4281 1.0636 1.9893 2.4640 3.5882 2.3419 3.6754 1.3711 3.9834 1.9651 1.2316 4.9789 1.2790 4.5517 4.4427 2.7947 4.3449 1.0554 1.0838 1.2697 1.0701 2.4711 1.0683 2.1820 2.5438 7.3990 1.7239 5.8056 3.5859 3.3623 5.4162 2.2825 12.6335 1.0551 1.0348 1.1019 1.0388 1.1004 1.0997 1.1006 1.0991 1.0894 1.0907 1.0878 1.0929 1.0988 1.0967 1.0935 1.0444 1.0437 1.1052 1.1058 0.0008 0.0006 0.0015 0.0041 0.0065 0.0105 0.0218 0.0233 0.0670 0.0366 0.0573 0.0679 0.0987 0.0970 0.1146 0.0626 0.0713 0.1313 0.0513 0.0447 0.2024 0.1483 0.1690 0.2260 0.4530 0.1153 0.1170 0.3820 0.2036 0.4480 0.5026 0.3739 0.3868 0.9513 0.4406 0.3025 0.3176 0.6224 0.2530 0.4142 0.5224 1.2008 0.8994 1.0067 1.0395 1.0475 1.6680 2.1651 0.6008 1.8390 1.3537 3.4142 1.8904 0.6332 0.7004 0.8929 2.3467 1.2282 0.6974 0.7734 0.6511 1.9398 0.8032 0.9815 0.7519 1.7893 3.5446 0.7924 0.8021 3.7762 1.0740 1.7671 2.2636 1.2446 1.3922 1.6477 1.5373 1.0150 1.3967 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