Gaussian 09 GINC-KIMIK2074 CBGUSER 000292886 EM64L-G09RevD.01 24-Apr-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 248.19469999999984 0 1 AuxInfo=1/0/N:20,4,19,18,5,6,17,15,14,16,7,8,10,12,11,9,13,3,2,1/E:(5,6)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;;s3s9;s9;s11;s1s9;s12;s11;s13s14;s12;s15;s17s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5858.inp" -scrdir="/scratch/" chk=000292886.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 000292886 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 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 20 20 13 20 3 7 8 10 5 6 21 22 7 23 24 8 25 26 27 28 29 30 10 11 13 31 12 15 14 17 16 16 32 18 33 34 19 35 19 36 37 38 39 40 1.3732 1.4465 1.3664 1.5058 1.5079 1.3038 1.5335 1.5334 1.1066 1.106 1.536 1.109 1.1059 1.5351 1.1058 1.1089 1.1116 1.1111 1.111 1.114 1.4775 1.4431 1.3829 1.0978 1.4194 1.4318 1.4351 1.4277 1.4413 1.3631 1.0903 1.374 1.0886 1.0896 1.3739 1.0892 1.4224 1.089 1.0875 1.0972 1.0922 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 7 2 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 2 2 2 5 5 27 2 2 2 6 6 29 10 10 11 3 3 9 9 9 12 11 11 14 1 1 9 12 12 16 11 11 18 13 13 14 12 12 19 15 15 19 17 17 18 1 1 1 38 38 39 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 20 7 8 8 10 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 11 13 13 9 31 31 12 15 15 14 17 17 9 16 16 16 32 32 18 33 33 14 34 34 19 35 35 19 36 36 18 37 37 38 39 40 39 40 40 120.7091 119.6816 109.5177 112.4891 122.9001 110.0648 110.2201 110.0892 110.1798 110.1435 106.0739 111.4162 109.5758 110.4698 109.4519 109.4374 106.3565 111.1698 110.5519 109.7498 109.4007 109.586 106.2588 109.4594 108.7361 111.5717 109.4162 110.3916 107.2073 109.1582 111.6245 108.1505 110.6185 110.33 106.9114 117.4427 124.1048 118.4263 118.7255 127.3146 113.936 119.9247 121.7826 118.2923 119.5078 119.7499 120.7422 129.8857 108.3164 121.7458 120.5918 118.6108 120.7971 120.8479 118.9018 120.2468 119.7903 117.545 122.6646 120.617 118.6534 120.7296 120.6007 120.6607 118.7384 119.8913 121.0506 119.0579 101.4486 110.5007 110.3198 111.125 111.126 111.8668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 13 13 13 7 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 11 11 13 13 10 10 13 13 10 10 11 11 9 9 15 15 9 9 12 12 11 11 17 17 11 11 14 14 1 1 9 9 12 12 32 32 11 11 33 33 12 12 35 35 15 15 36 36 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 13 13 20 20 20 3 3 7 7 7 7 7 7 8 8 8 8 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 9 16 38 39 40 10 10 5 27 28 5 27 28 6 29 30 6 29 30 9 31 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 3 31 3 31 12 15 12 15 1 16 1 16 14 17 14 17 18 33 18 33 16 32 16 32 19 35 19 35 14 34 14 34 13 34 13 34 19 36 19 36 18 37 18 37 17 37 17 37 -13.4023 169.238 -175.6825 66.3931 -57.8341 -28.2768 -160.2783 170.8682 51.3871 -66.6478 -58.4267 -177.9078 64.0573 -165.3613 72.0408 -45.2984 58.9664 -63.6315 179.0293 -172.7656 9.1283 -55.5206 65.7538 -177.3884 66.2089 -172.5168 -55.659 -177.1188 -55.8445 61.0133 56.0968 177.8066 -65.3018 -65.6566 56.0532 172.9447 177.6628 -60.6274 56.2641 56.1063 175.1678 -67.079 -65.2402 53.8213 171.5745 178.5702 -62.3683 55.3849 -57.1769 66.0217 -175.8889 -179.5553 -56.3567 61.7327 64.3175 -172.4839 -54.3946 -95.3055 83.0466 86.5932 -95.0548 -176.8676 2.9017 1.3448 -178.8859 -0.2274 176.8248 -178.3114 -1.2591 -0.6801 179.4596 179.5426 -0.3177 -179.4765 1.1994 0.2964 -179.0277 -0.1029 -179.896 179.7559 -0.0371 0.0819 -179.9619 -179.7767 0.1796 178.1127 -1.9925 0.4949 -179.6103 0.2123 -179.677 -179.9992 0.1116 -0.0356 -179.8743 179.2794 -0.5593 0.1844 -179.9782 -179.771 0.0665 -0.2094 179.9499 179.6323 -0.2084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11325 LenP2D= 36139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.20D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00477 0.00519 0.00586 0.00703 0.00960 0.01610 0.01647 0.01676 0.01716 0.01759 0.01866 0.01927 0.01948 0.01973 0.02014 0.02067 0.02070 0.02107 0.02126 0.02165 0.02230 0.02253 0.02368 0.02648 0.03449 0.03918 0.03990 0.04327 0.04426 0.04871 0.04962 0.05479 0.05755 0.05980 0.06711 0.07819 0.07968 0.08182 0.08291 0.08850 0.09114 0.09335 0.10178 0.10632 0.11963 0.12312 0.14743 0.15480 0.15984 0.15988 0.15997 0.15999 0.16026 0.16080 0.16176 0.16302 0.16658 0.16908 0.20842 0.21854 0.22117 0.22398 0.22521 0.22654 0.24007 0.24188 0.24874 0.25432 0.26430 0.27328 0.27695 0.28202 0.28806 0.29468 0.31056 0.31647 0.32124 0.32466 0.32486 0.32658 0.32725 0.32773 0.32961 0.33033 0.33050 0.33071 0.33979 0.34040 0.34291 0.34399 0.34771 0.34849 0.34882 0.34924 0.35038 0.35063 0.35342 0.36806 0.38478 0.38731 0.39386 0.40155 0.40891 0.41818 0.42901 0.46323 0.48116 0.48376 0.49406 0.51574 0.52274 0.69759 0.81591 RFO step: Lambda=-3.86884582D-08. 1 2 0.00131354 0.00000096 0.00000061 0.00000034 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 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 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 2.64903 2.77498 2.62293 2.80183 2.80329 2.50242 2.91837 2.92034 2.09702 2.08985 2.92012 2.09272 2.09119 2.90912 2.09047 2.09308 2.08907 2.11065 2.10762 2.08296 2.79120 2.76300 2.68230 2.08185 2.73909 2.71668 2.71048 2.70547 2.71199 2.61965 2.07130 2.64432 2.06722 2.06762 2.63924 2.07284 2.69704 2.07124 2.06990 2.08277 2.09096 2.08212 2.12279 2.13418 1.94713 2.03392 2.12241 1.91332 1.91492 1.92409 1.91105 1.93255 1.86740 1.95389 1.90480 1.93628 1.89784 1.89556 1.87337 1.92842 1.93588 1.91141 1.90138 1.90905 1.87683 1.93800 1.89928 1.92501 1.89960 1.92610 1.87434 1.94390 1.91787 1.86272 1.90994 1.95453 1.87309 2.05338 2.17649 2.05285 2.11873 2.13581 2.02796 2.10261 2.13668 2.04353 2.07833 2.09677 2.10789 2.23276 1.93711 2.11319 2.10032 2.08122 2.10151 2.12340 2.09163 2.06791 2.11627 2.03897 2.12729 2.11443 2.06718 2.10156 2.10643 2.08880 2.08791 2.08099 2.10577 2.09633 1.82859 1.93988 1.92641 1.92107 1.93779 1.90927 0.55825 -2.56570 2.64411 0.56982 -1.55186 -0.22213 -2.75048 2.90591 0.81540 -1.23646 -0.87702 -2.96752 1.26380 -2.80529 1.35849 -0.66709 0.91134 -1.20807 3.04954 -3.09970 0.08307 -0.97665 1.12522 -3.09731 1.12256 -3.05876 -0.99810 -3.10837 -1.00650 1.05415 0.99439 3.10479 -1.10961 -1.10717 1.00323 3.07201 3.12106 -1.05173 1.01706 0.89811 2.98842 -1.24207 -1.20780 0.88251 2.93520 3.04204 -1.15083 0.90186 -0.94904 1.17497 -3.03347 -3.07986 -0.95584 1.11890 1.15636 -3.00281 -0.92807 -2.44469 0.65815 0.66326 -2.51708 3.08499 -0.02652 -0.02539 -3.13690 0.12735 -3.03347 -3.04787 0.07449 -0.03217 3.13090 3.08091 -0.03922 -3.13035 0.03548 0.04037 -3.07700 0.04205 -3.11734 -3.12116 0.00264 0.01172 -3.13502 -3.10804 0.02841 3.05817 -0.04518 -0.06718 3.11266 0.00640 3.10780 -3.11719 -0.01580 -0.01346 3.13878 3.10422 -0.02672 0.01646 -3.13970 -3.11988 0.00714 -0.01587 3.14021 3.11508 -0.01203 0.00005 0.00000 -0.00006 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00003 -0.00009 0.00005 0.00002 0.00003 0.00001 -0.00002 -0.00007 0.00004 0.00003 0.00001 0.00014 -0.00011 -0.00003 -0.00012 -0.00005 0.00017 -0.00005 0.00005 -0.00001 0.00004 0.00000 -0.00004 -0.00011 0.00004 0.00008 -0.00001 -0.00002 0.00003 0.00000 0.00005 -0.00005 -0.00004 -0.00001 0.00006 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00006 -0.00002 0.00002 0.00003 -0.00002 0.00004 0.00170 0.00140 -0.00180 -0.00179 -0.00185 0.00007 -0.00040 -0.00045 -0.00050 -0.00047 0.00007 0.00003 0.00005 0.00044 0.00040 0.00044 -0.00007 -0.00011 -0.00007 -0.00061 -0.00040 -0.00004 -0.00004 -0.00004 -0.00008 -0.00008 -0.00008 -0.00002 -0.00002 -0.00002 0.00006 0.00003 0.00005 0.00012 0.00009 0.00011 0.00005 0.00001 0.00004 -0.00001 -0.00001 0.00007 -0.00001 -0.00001 0.00008 -0.00002 -0.00002 0.00006 -0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 0.00004 -0.00091 -0.00111 -0.00122 -0.00142 -0.00052 -0.00043 -0.00024 -0.00014 0.00024 0.00056 -0.00007 0.00026 0.00007 0.00012 -0.00002 0.00003 -0.00007 -0.00012 0.00003 -0.00003 0.00010 0.00008 0.00005 0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00017 0.00021 -0.00010 -0.00007 -0.00009 -0.00012 -0.00006 -0.00010 -0.00008 -0.00005 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 0.00007 0.00010 0.00005 0.00008 2.64915 2.77501 2.62272 2.80190 2.80323 2.50244 2.91839 2.92034 2.09703 2.08984 2.92009 2.09272 2.09119 2.90909 2.09045 2.09309 2.08904 2.11064 2.10763 2.08294 2.79113 2.76301 2.68234 2.08186 2.73913 2.71667 2.71050 2.70548 2.71191 2.61969 2.07130 2.64436 2.06723 2.06764 2.63927 2.07285 2.69704 2.07125 2.06991 2.08278 2.09098 2.08213 2.12260 2.13437 1.94723 2.03392 2.12254 1.91328 1.91488 1.92410 1.91106 1.93255 1.86746 1.95389 1.90479 1.93627 1.89785 1.89557 1.87338 1.92844 1.93587 1.91141 1.90135 1.90905 1.87685 1.93802 1.89925 1.92492 1.89965 1.92613 1.87437 1.94391 1.91784 1.86266 1.90998 1.95456 1.87310 2.05352 2.17638 2.05282 2.11861 2.13576 2.02813 2.10257 2.13673 2.04352 2.07837 2.09677 2.10784 2.23265 1.93715 2.11326 2.10031 2.08120 2.10154 2.12341 2.09167 2.06786 2.11622 2.03896 2.12735 2.11443 2.06716 2.10158 2.10644 2.08877 2.08792 2.08098 2.10579 2.09633 1.82853 1.93985 1.92643 1.92110 1.93777 1.90931 0.55995 -2.56430 2.64231 0.56802 -1.55371 -0.22205 -2.75087 2.90546 0.81491 -1.23693 -0.87695 -2.96750 1.26385 -2.80485 1.35889 -0.66666 0.91127 -1.20818 3.04946 -3.10031 0.08266 -0.97669 1.12518 -3.09735 1.12248 -3.05884 -0.99818 -3.10839 -1.00652 1.05413 0.99445 3.10482 -1.10956 -1.10705 1.00332 3.07213 3.12110 -1.05172 1.01709 0.89810 2.98841 -1.24200 -1.20781 0.88250 2.93528 3.04202 -1.15085 0.90192 -0.94907 1.17494 -3.03344 -3.07987 -0.95585 1.11895 1.15634 -3.00283 -0.92803 -2.44560 0.65704 0.66204 -2.51850 3.08446 -0.02695 -0.02563 -3.13705 0.12759 -3.03291 -3.04794 0.07475 -0.03210 3.13101 3.08088 -0.03919 -3.13041 0.03535 0.04039 -3.07703 0.04214 -3.11726 -3.12111 0.00267 0.01168 -3.13506 -3.10802 0.02842 3.05834 -0.04497 -0.06728 3.11259 0.00631 3.10767 -3.11726 -0.01590 -0.01354 3.13872 3.10420 -0.02672 0.01645 -3.13974 -3.11989 0.00711 -0.01580 3.14030 3.11512 -0.01196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000009 0.005036 0.001314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.766257e-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 1 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 20 20 13 20 3 7 8 10 5 6 21 22 7 23 24 8 25 26 27 28 29 30 10 11 13 31 12 15 14 17 16 16 32 18 33 34 19 35 19 36 37 38 39 40 1.4018 1.4685 1.388 1.4827 1.4834 1.3242 1.5443 1.5454 1.1097 1.1059 1.5453 1.1074 1.1066 1.5394 1.1062 1.1076 1.1055 1.1169 1.1153 1.1023 1.477 1.4621 1.4194 1.1017 1.4495 1.4376 1.4343 1.4317 1.4351 1.3863 1.0961 1.3993 1.0939 1.0941 1.3966 1.0969 1.4272 1.0961 1.0953 1.1022 1.1065 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 3 3 7 2 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 2 2 2 5 5 27 2 2 2 6 6 29 10 10 11 3 3 9 9 9 12 11 11 14 1 1 9 12 12 16 11 11 18 13 13 14 12 12 19 15 15 19 17 17 18 1 1 1 38 38 39 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 20 7 8 8 10 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 11 13 13 9 31 31 12 15 15 14 17 17 9 16 16 16 32 32 18 33 33 14 34 34 19 35 35 19 36 36 18 37 37 38 39 40 39 40 40 121.6267 122.2795 111.5625 116.5348 121.6053 109.6251 109.7167 110.2423 109.4949 110.7269 106.9942 111.9497 109.1369 110.9406 108.7385 108.6075 107.3362 110.4905 110.9175 109.5156 108.941 109.3807 107.5343 111.0395 108.8206 110.295 108.8393 110.3576 107.3916 111.3775 109.8856 106.7262 109.4316 111.9862 107.3201 117.6501 124.7037 117.6196 121.3944 122.3729 116.1936 120.4708 122.4225 117.0855 119.0795 120.1359 120.773 127.9276 110.9881 121.0766 120.3392 119.2451 120.4078 121.6621 119.8413 118.4824 121.2531 116.8245 121.8848 121.1478 118.4409 120.4107 120.6896 119.6795 119.6281 119.2321 120.6517 120.111 104.7705 111.1467 110.3753 110.069 111.0273 109.393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 13 13 13 7 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 11 11 13 13 10 10 13 13 10 10 11 11 9 9 15 15 9 9 12 12 11 11 17 17 11 11 14 14 1 1 9 9 12 12 32 32 11 11 33 33 12 12 35 35 15 15 36 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 13 13 20 20 20 3 3 7 7 7 7 7 7 8 8 8 8 8 8 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 9 16 38 39 40 10 10 5 27 28 5 27 28 6 29 30 6 29 30 9 31 7 23 24 7 23 24 7 23 24 8 25 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:20,4,19,18,5,6,17,15,14,16,7,8,10,12,11,9,13,3,2,1/E:(5,6)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;;s3s9;s9;s11;s1s9;s12;s11;s13s14;s12;s15;s17s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.629383 0.000000 3.645919 1.366433 0.000000 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13227 0.85940 0.94278 0.88611 1.02510 1.18188 1.24931 0.18117 0.37501 0.42681 1.15945 0.83074 0.84027 0.78527 0.90997 1.08422 0.99353 0.08295 0.25524 0.15523 1.15985 0.83019 0.89811 0.75795 0.86329 0.94724 1.08406 -0.10504 0.28316 0.23323 1.17428 0.81428 0.72447 0.60514 0.90724 0.88953 0.86924 0.20348 0.13698 0.08282 1.17427 0.81423 0.72333 0.62431 0.84957 0.92866 0.88912 0.05167 0.19827 0.14043 1.17427 0.81425 0.72382 0.61595 0.86592 0.89340 0.90990 0.07730 0.14407 0.16927 1.17432 0.81422 0.73209 0.64123 0.90478 0.83474 0.89288 0.08759 0.12863 0.16520 1.17436 0.81418 0.73565 0.62083 0.86708 0.95423 0.79713 0.08446 0.23313 0.08943 1.17420 0.81383 0.74389 0.36542 0.90269 0.89301 0.85615 -0.09862 -0.01016 0.16151 1.17423 0.81399 0.74909 0.54241 0.88731 0.86522 0.88394 0.02481 0.25838 0.25897 1.17434 0.81370 0.75312 0.48189 0.90942 0.90253 0.80303 -0.14631 -0.02292 0.16194 1.17430 0.81379 0.75378 0.42840 0.91215 0.90375 0.81428 -0.30677 -0.05162 0.14579 1.17441 0.81378 0.77135 0.35461 0.88238 0.86747 0.80184 -0.00514 0.05329 0.15806 1.17435 0.81396 0.75291 0.54403 0.93574 0.89872 0.79649 0.20186 0.10345 0.22779 1.17433 0.81395 0.75229 0.53894 0.94016 0.89503 0.80024 0.17171 0.08312 0.19022 1.17434 0.81400 0.75096 0.54511 0.89557 0.92802 0.81062 0.07135 0.17682 0.21617 1.17435 0.81396 0.75333 0.53713 0.92421 0.91076 0.79430 0.17921 0.14273 0.21541 1.17437 0.81409 0.75380 0.51918 0.90998 0.91770 0.79673 -0.00506 0.17223 0.21033 1.17436 0.81413 0.75237 0.52094 0.91206 0.91286 0.80417 0.06575 0.07288 0.22714 1.17433 0.81424 0.75301 0.68081 0.69230 0.97803 0.97965 0.05728 0.19058 0.20585 0.51406 0.28683 0.51536 0.26468 0.51119 0.28088 0.51361 0.28398 0.51379 0.28522 0.51129 0.28079 0.51464 0.26879 0.51111 0.27859 0.51324 0.28408 0.50914 0.25206 0.51565 0.25069 0.51896 0.24133 0.51945 0.23789 0.51383 0.23010 0.52014 0.23916 0.52011 0.25510 0.52037 0.25093 0.51675 0.25610 0.51979 0.25201 0.51300 0.23626 3.5646 1.7792 0.6296 4.0334 -101.9363 -114.7905 -118.9007 2.5466 4.0970 -1.7284 9.9396 -2.9147 -7.0249 2.5466 4.0970 -1.7284 -29.2473 29.0052 -19.5142 -5.5110 5.5117 -28.2004 9.5507 12.1360 -15.3522 5.5984 -6374.1363 -1782.1165 -858.7149 -145.1495 -118.8521 -262.2978 278.2909 -200.9930 332.9420 -1387.3661 -1279.5841 -435.6745 74.5803 -19.9429 -104.7436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19469999999984 AuxInfo=1/0/N:20,4,19,18,5,6,17,15,14,16,7,8,10,12,11,9,13,3,2,1/E:(5,6)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;;s3s9;s9;s11;s1s9;s12;s11;s13s14;s12;s15;s17s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.327724 0.000000 3.140355 1.387995 0.000000 7.139705 2.923115 4.293020 0.000000 6.612587 2.496233 3.803887 1.544335 0.000000 6.228595 2.497056 3.706935 1.545377 2.525133 0.000000 5.461500 1.482662 2.514536 2.560633 1.545262 2.968501 0.000000 5.016741 1.483437 2.374984 2.534485 2.946911 1.539438 2.522703 0.000000 2.534924 3.731434 2.443971 6.595962 5.832950 6.147573 4.363437 4.787887 0.000000 3.127344 2.367819 1.324222 5.164747 4.358432 4.852419 2.888586 3.599192 1.477039 0.000000 3.808985 4.819033 3.646447 7.520122 6.690071 7.257178 5.160516 5.882951 1.462118 2.514727 0.000000 4.240314 6.146851 4.882202 8.909062 8.118510 8.546938 6.591746 7.120791 2.527471 3.852996 1.449464 0.000000 1.401808 4.418379 3.067756 7.339982 6.696381 6.632513 5.339473 5.278819 1.419410 2.565854 2.465110 2.855366 0.000000 3.642166 6.538494 5.176103 9.420004 8.719567 8.840346 7.238604 7.397452 2.888307 4.362064 2.485783 1.434326 2.458787 0.000000 5.062676 4.974181 4.088631 7.335577 6.432865 7.356232 4.925673 6.080261 2.541350 2.920086 1.437607 2.462765 3.803181 3.776105 0.000000 2.337900 5.814492 4.441273 8.732006 8.105770 7.996531 6.712388 6.598915 2.485412 3.867777 2.840365 2.446980 1.435124 1.386260 4.275673 0.000000 5.669381 7.286507 6.101635 9.915779 9.086618 9.686370 7.553327 8.269304 3.835070 5.010786 2.496858 1.431671 4.286834 2.491637 2.823549 3.755966 0.000000 6.278699 6.314892 5.469609 8.522950 7.612863 8.640455 6.147605 7.377477 3.823585 4.319226 2.477231 2.834276 4.941703 4.267982 1.399315 5.110456 2.436047 0.000000 6.544765 7.370201 6.355871 9.760139 8.880267 9.740553 7.379075 8.393462 4.344413 5.207809 2.882405 2.463480 5.147893 3.772532 2.456341 4.910267 1.396627 1.427210 0.000000 1.468458 3.760311 2.930310 6.363744 5.747391 5.502088 4.818555 4.555071 3.116079 3.102308 4.515298 5.234286 2.506056 4.864580 5.546649 3.658274 6.638202 6.859422 7.340648 0.000000 7.579645 3.303992 4.564349 1.109698 2.184658 2.182710 2.842420 2.801715 6.773003 5.374969 7.545098 8.925894 7.623601 9.532908 7.223704 8.960620 9.833043 8.315205 9.579309 6.979901 0.000000 8.048547 3.939818 5.321605 1.105899 2.188563 2.195656 3.518000 3.501513 7.629683 6.190218 8.575865 9.971777 8.335222 10.467927 8.375829 9.742382 10.982314 9.549754 10.808503 7.164286 1.780957 0.000000 6.480086 2.811614 4.042671 2.175468 1.107420 2.790732 2.171103 3.358147 6.019652 4.594960 7.001686 8.396050 6.734877 8.885449 6.890902 8.164469 9.441623 8.123469 9.334350 5.417081 3.093640 2.500834 0.000000 7.493756 3.436736 4.651414 2.197982 1.106608 3.498407 2.168797 3.948046 6.457274 4.994009 7.140179 8.588026 7.450380 9.324240 6.677402 8.830426 9.432336 7.733135 9.071952 6.647702 2.518909 2.545427 1.783618 0.000000 6.904923 3.440659 4.517970 2.198322 3.497798 1.106227 3.976987 2.167753 6.947258 5.730795 8.044852 9.283199 7.354796 9.523305 8.164508 8.660797 10.417543 9.420533 10.491962 6.280331 2.517737 2.552274 3.807634 4.361188 0.000000 6.058157 2.798009 3.932553 2.181422 2.789078 1.107609 3.356146 2.174469 6.316848 5.063092 7.544623 8.806196 6.651845 8.990064 7.769474 8.035149 10.020486 9.106433 10.164366 5.130925 3.096381 2.518981 2.596748 3.810660 1.785728 0.000000 5.291835 2.116112 2.729031 3.500935 2.170987 3.918036 1.105486 3.442653 4.052077 2.646948 4.772199 6.200129 5.084133 6.896206 4.510150 6.431634 7.128068 5.714296 6.936390 4.584356 3.866240 4.334301 2.428799 2.527122 4.977516 4.094264 0.000000 5.980470 2.143489 2.913196 2.912949 2.199120 3.487584 1.116907 2.904041 4.508187 3.123896 5.046328 6.475774 5.641383 7.274527 4.571884 6.922015 7.290411 5.667422 6.964328 5.567108 2.752263 3.905611 3.096475 2.462573 4.330172 4.131067 1.791005 0.000000 5.560447 2.137760 2.797580 2.835005 3.410210 2.180864 2.872060 1.115306 4.996378 3.882243 5.893356 7.108276 5.611719 7.488893 5.947635 6.836988 8.145205 7.143587 8.175362 5.337662 2.646521 3.838256 4.084975 4.233421 2.466193 3.092592 3.875253 2.813004 0.000000 4.444076 2.087276 2.445252 3.506776 3.921410 2.203492 3.424773 1.102254 4.710211 3.767838 5.926486 7.026002 4.906898 7.091146 6.367163 6.158652 8.263670 7.691948 8.564732 4.081809 3.835749 4.364832 4.139321 4.970044 2.558715 2.497395 4.191738 3.866314 1.786295 0.000000 4.082095 2.654874 2.128250 5.078898 4.030641 5.095401 2.562258 4.038787 2.198142 1.101667 2.758298 4.184334 3.448382 4.945491 2.669594 4.654988 5.138596 3.995363 5.076236 3.874981 5.258425 6.061608 4.311780 4.452698 6.053959 5.332898 2.016723 2.709149 4.282716 4.453046 0.000000 4.494819 7.618167 6.248020 10.499353 9.815054 9.888553 8.331956 8.432520 3.984359 5.457711 3.477554 2.189707 3.454009 1.096083 4.648944 2.158996 2.716140 4.897646 4.108276 5.771524 10.596495 11.550098 9.976420 10.415802 10.539963 10.033392 7.984879 8.345815 8.497339 8.077922 6.024074 0.000000 5.269647 4.269500 3.638306 6.401799 5.469243 6.571947 3.999874 5.404713 2.780814 2.563185 2.197379 3.462572 4.183716 4.672118 1.093926 4.943618 3.916429 2.148197 3.436399 5.510722 6.263521 7.420372 5.996316 5.643213 7.405996 7.031040 3.611701 3.567575 5.259405 5.851720 2.029089 5.618774 0.000000 2.454108 6.455364 5.110822 9.347042 8.795460 8.476311 7.477410 7.121645 3.447911 4.722529 3.933414 3.453034 2.161915 2.172833 5.369386 1.094139 4.660080 6.184846 5.897066 3.816980 9.637927 10.322536 8.773134 9.589032 9.082792 8.425892 7.232840 7.771540 7.427736 6.539092 5.575445 2.519078 6.016137 0.000000 6.229694 8.262862 7.026187 10.943998 10.137889 10.646962 8.602959 9.203170 4.704154 5.980452 3.480186 2.179148 4.906641 2.701419 3.920302 4.082089 1.096901 3.437769 2.169031 7.306148 10.869197 12.015115 10.465928 10.509931 11.351431 10.957451 8.179270 8.361210 9.082387 9.118535 6.176780 2.462518 5.013083 4.806118 0.000000 7.213104 6.706200 6.045903 8.620044 7.693624 8.917960 6.317473 7.753036 4.702469 4.943544 3.465016 3.930228 5.917902 5.363691 2.162927 6.181203 3.426806 1.096053 2.187451 7.680824 8.325291 9.606535 8.281913 7.663514 9.693185 9.449052 5.895295 5.710190 7.445696 8.197051 4.437872 5.975900 2.463855 7.262221 4.342503 0.000000 7.615179 8.392740 7.418008 10.687166 9.800507 10.733384 8.323702 9.401380 5.439710 6.272892 3.977679 3.458984 6.216931 4.659637 3.444885 5.884490 2.170294 2.192086 1.095345 8.424596 10.452203 11.725794 10.287768 9.919917 11.472429 11.190527 7.873693 7.843330 9.130075 9.603489 6.079857 4.810446 4.331753 6.823087 2.510311 2.518605 0.000000 2.048505 4.652562 3.949500 7.047705 6.504093 6.082276 5.736793 5.288890 4.138722 4.203895 5.495011 6.064915 3.311977 5.503321 6.590342 4.211280 7.469328 7.872153 8.266627 1.102156 7.749111 7.753820 6.043447 7.434362 6.790199 5.556635 5.514874 6.555345 6.143502 4.694840 4.950078 6.294861 6.595777 4.094980 8.044530 8.721609 9.338216 0.000000 2.133783 3.857610 3.106840 6.431265 5.566561 5.811221 4.612153 4.934556 2.973678 2.902761 4.240106 5.034193 2.681325 4.854200 5.148644 3.836963 6.361659 6.427400 6.960746 1.106490 7.063886 7.216683 5.187372 6.343281 6.712667 5.439713 4.134625 5.381569 5.713594 4.687248 3.407990 5.789769 5.087397 4.166140 7.077235 7.201372 8.022940 1.809982 0.000000 2.120613 2.858447 2.262765 5.351961 4.881027 4.416568 4.052304 3.510746 3.320404 2.868216 4.778210 5.692485 3.022953 5.480215 5.640719 4.323756 7.083858 7.016471 7.657341 1.101810 5.980065 6.150022 4.594214 5.854277 5.179474 4.064457 4.023713 4.840452 4.361461 3.037342 3.658913 6.448794 5.422341 4.573795 7.838785 7.749789 8.751534 1.816643 1.802201 0.000000 0.6026716 0.1812043 0.1468625 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= 232 232 233 233 233 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11240 LenP2D= 35785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.22D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -843.040249450914 -843.136184542514 -0.095935091600 -843.299779641307 -0.163595098793 -842.955257329106 0.344522312201 -843.300482316362 -0.345224987257 -843.342527559106 -0.042045242743 -843.342797962012 -0.000270402906 -843.342863508496 -0.000065546484 -843.342877243103 -0.000013734608 -843.342885210762 -0.000007967658 -843.342889287199 -0.000004076437 -843.342887252928 0.000002034270 -843.342890563292 -0.000003310363 -843.342890762455 -0.000000199163 -843.342890768183 -0.000000005728 -843.342890768369 -0.000000000186 -843.342890768410 -0.000000000041 -843.342890768441 -0.000000000030 -843.342890768 18 8.397840962718e+02 -4.945115900726e+03 1.770582555777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40242575e+00 6.99988465e-01 2.47708399e-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 8 7 7 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 0.003829716 -0.008082097 0.005519464 0.016338584 0.022398130 -0.013484564 -0.007027842 -0.013062556 -0.002104520 0.007509512 0.001493365 0.000294205 0.002163272 0.002031227 0.006346410 0.003369110 -0.002988342 -0.006033434 -0.000237135 -0.009896479 0.009074785 0.002736631 -0.013347918 0.004113750 0.000344206 0.010262482 -0.006965309 -0.006667937 0.002759417 0.003197325 0.008993781 0.002683353 0.003089871 -0.016468124 -0.004719292 -0.002666471 -0.023535521 -0.013565143 0.000645324 -0.012056762 0.010036134 -0.007536297 0.011408341 -0.008957157 0.007332828 0.008693643 -0.001750685 0.002815916 -0.003560160 -0.013965453 0.004684061 -0.009290575 0.011229646 -0.007122620 0.001266859 0.015131279 -0.006056199 0.000268085 -0.012656561 0.002999766 -0.001925703 0.001218586 -0.001021749 0.000507815 -0.000002901 0.000419289 -0.001465223 -0.000077981 -0.001417128 -0.000841620 0.001321480 0.000349202 -0.000318245 0.000706441 -0.001294535 -0.001827803 0.000715845 0.000694791 0.002194967 -0.000240724 -0.003862866 -0.002025697 0.000080132 -0.003729111 -0.001576951 0.002685520 0.002260644 -0.001262440 0.005408207 0.006175854 0.007121533 0.003940384 0.003141991 -0.003937641 -0.001303431 -0.000571764 0.003913578 0.000883045 0.000459940 0.000245137 -0.002260717 0.001055107 -0.004821565 -0.001806683 -0.000706677 0.002052789 0.004327278 -0.001273889 -0.004305785 0.002778078 -0.002449035 0.007932947 -0.000849760 0.002255920 0.006872879 0.005088212 0.003329919 0.005389345 0.002355638 -0.001960192 0.023535521 0.006646789 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.355825419241 -843.355845474037 -0.000020054797 -843.355844765881 0.000000708157 -843.355845721322 -0.000000955441 -843.355845740629 -0.000000019307 -843.355845752040 -0.000000011411 -843.355845752860 -0.000000000820 -843.355845752831 0.000000000030 -843.355845752907 -0.000000000076 -843.355845753 9 8.390649350534e+02 -4.910739577810e+03 1.753826777339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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 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 -18.775103 -14.039349 -14.022062 -9.957008 -9.935891 -9.929662 -9.925970 -9.920848 -9.912812 -9.910914 -9.906719 -9.906212 -9.902096 -9.900411 -9.899516 -9.898642 -9.898239 -9.897191 -9.897141 -9.895593 -0.949332 -0.919875 -0.791473 -0.779044 -0.737177 -0.719618 -0.696486 -0.692122 -0.671163 -0.648100 -0.624242 -0.601997 -0.575782 -0.555963 -0.549346 -0.536448 -0.514482 -0.491946 -0.475071 -0.461062 -0.455344 -0.439120 -0.421918 -0.417772 -0.403492 -0.399609 -0.395752 -0.389849 -0.387241 -0.386013 -0.374652 -0.372037 -0.364698 -0.354268 -0.347656 -0.341144 -0.326123 -0.315610 -0.314477 -0.303581 -0.297891 -0.291344 -0.290334 -0.289319 -0.285019 -0.264470 -0.249811 -0.238428 -0.212356 -0.199531 -0.191689 -0.161104 -0.065836 -0.034252 -0.030007 0.014313 0.051826 0.065456 0.074681 0.080542 0.089982 0.097739 0.098258 0.114203 0.117669 0.122071 0.126068 0.132450 0.136296 0.138798 0.142018 0.146181 0.151729 0.160581 0.163563 0.167740 0.170004 0.175024 0.181804 0.187573 0.191676 0.195231 0.199766 0.200552 0.211506 0.216439 0.219409 0.221462 0.225397 0.236256 0.244274 0.249370 0.254177 0.254618 0.270585 0.276932 0.279941 0.289855 0.290581 0.294686 0.305538 0.307535 0.314497 0.327662 0.332220 0.336406 0.341040 0.346717 0.347314 0.351352 0.360047 0.364768 0.368887 0.372228 0.378736 0.382740 0.386486 0.402290 0.406544 0.410849 0.414794 0.420927 0.424514 0.432327 0.434585 0.440646 0.450660 0.453303 0.459184 0.463375 0.472997 0.475036 0.484130 0.493970 0.506290 0.516734 0.546211 0.548785 0.571255 0.579577 0.597002 0.599191 0.608592 0.627256 0.640872 0.651628 0.662601 0.685028 0.709101 0.730013 0.738314 0.750257 0.768902 0.771846 0.818997 0.823015 0.833890 0.848317 0.871245 0.882530 0.913773 0.930203 0.935919 0.944558 0.956044 0.962635 0.984584 0.989495 0.992172 1.006244 1.007855 1.015833 1.035882 1.049766 1.085571 1.089842 1.100476 1.102879 1.120657 1.127410 1.139363 1.144367 1.163420 1.168608 1.188635 1.198485 1.208599 1.220271 1.237994 1.249485 1.276582 1.284803 1.327663 1.372045 1.412312 1.428642 1.449120 1.471122 1.585997 1.780531 22.289477 22.478098 22.481757 22.530471 22.564084 22.580091 22.584607 22.592653 22.622356 22.651596 22.657298 22.659764 22.690090 22.707405 22.755388 22.773824 22.806255 31.453195 31.567228 41.571354 29.116664 22.048024 22.046775 15.956503 15.958096 15.958324 15.957994 15.953339 15.954047 15.953929 15.957736 15.953352 15.958417 15.957675 15.955604 15.954004 15.954176 15.955805 15.954351 15.953792 2.534236 1.965636 1.604441 1.596912 1.552562 1.546125 1.456051 1.647673 1.669574 1.660290 1.657623 1.584276 1.461202 1.564020 1.425134 1.588678 1.413411 1.261808 1.324980 1.630122 1.178627 1.245830 1.230185 1.124468 1.186478 1.230413 1.212815 1.399134 1.195863 1.246628 1.337782 1.264670 1.330625 1.348014 1.204959 1.044885 1.387663 1.121333 1.280980 1.447444 1.347385 1.269692 1.414179 1.331173 1.445489 1.676648 1.339337 1.614435 1.872309 1.316189 1.606837 1.676635 1.592112 1.607067 1.517483 1.558891 1.851633 1.738985 1.495116 1.277377 1.297046 1.053272 1.040565 1.348221 1.191051 1.205434 1.415344 1.566266 1.260818 1.188410 1.332659 1.171262 1.670693 1.577024 1.378223 1.541385 1.363099 1.437533 1.240041 1.431282 1.402960 1.329610 1.385484 1.211946 1.187926 1.324625 1.262478 1.764935 1.113676 1.187587 1.269997 1.236355 1.492350 1.412949 1.499528 1.505443 1.328139 1.491995 1.512393 1.493227 1.679730 1.629213 1.448765 1.577217 1.871017 1.827545 1.595808 1.531643 1.642738 2.108382 1.936883 1.820856 1.427413 1.514108 1.546668 1.480482 1.774931 1.931567 1.754633 1.887921 2.248862 2.092311 2.093794 2.279655 2.139047 2.007441 2.378501 1.582028 1.893070 2.281832 2.244058 1.986879 2.183787 2.206582 1.939785 2.128306 2.191327 2.243444 2.101431 2.287997 2.337016 2.330372 1.800247 1.980581 2.622222 3.062398 2.421478 2.436009 2.415270 2.558487 2.417812 2.070467 1.927344 2.284461 2.581726 2.423338 2.493014 2.602030 2.724706 2.575827 2.946800 2.886494 3.006918 2.890978 2.924130 2.770529 3.012617 3.042785 2.881852 2.986949 2.925123 2.883794 2.750436 2.753396 2.684895 2.668252 2.609389 2.655442 2.644007 2.687947 2.784722 2.757319 2.735061 2.615104 2.702463 2.802026 2.938371 2.740710 2.949625 2.972352 2.836246 2.833145 2.863910 2.965051 3.340405 2.979681 2.938526 2.897244 3.993856 5.389306 57.411154 57.414168 57.407162 57.392489 57.411344 57.400056 57.403011 57.398704 57.413724 57.396837 57.374845 57.390683 57.401002 57.405585 57.395154 57.389733 57.376610 80.095318 80.045697 105.841925 8.390649350534D+02 PT7976.200S 2018-04-24T14:39:20.000+02:00 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 O N N 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 -0.259832 -0.096869 0.047940 -0.407466 -0.393872 -0.388154 -0.375679 -0.370488 0.198075 -0.458348 0.169274 0.412161 0.127955 -0.449283 -0.359995 -0.382974 -0.445391 -0.263355 -0.256657 -0.526086 0.199117 0.219958 0.207931 0.202413 0.200989 0.207917 0.216567 0.210300 0.202683 0.238799 0.233666 0.239708 0.242659 0.256078 0.240696 0.224790 0.228701 0.227144 0.228191 0.250739 0.00000 -9.92966 -9.92597 -9.92085 -9.91281 -9.91091 -9.90672 -9.90621 -9.90210 -9.90041 -9.89952 -9.89864 -9.89824 -9.89719 -9.89714 -9.89559 -0.94933 -0.91988 -0.79147 -0.77904 -0.73718 -0.71962 -0.69649 -0.69212 -0.67116 -0.64810 -0.62424 -0.60200 -0.57578 -0.55596 -0.54935 -0.53645 -0.51448 -0.49195 -0.47507 -0.46106 -0.45534 -0.43912 -0.42192 -0.41777 -0.40349 -0.39961 -0.39575 -0.38985 -0.38724 -0.38601 -0.37465 -0.37204 -0.36470 -0.35427 -0.34766 -0.34114 -0.32612 -0.31561 -0.31448 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13230 0.85943 0.94088 0.89890 1.11451 1.15417 1.16768 0.26851 0.37561 0.36330 1.15932 0.83095 0.82963 0.74770 0.90413 0.99708 1.11616 0.09075 0.13558 0.29761 1.15990 0.83014 0.89655 0.78879 0.85826 1.08959 0.92079 -0.08725 0.26560 0.28083 1.17430 0.81429 0.72386 0.61599 0.89954 0.86747 0.88958 0.18568 0.08997 0.14093 1.17429 0.81423 0.72305 0.63086 0.84368 0.92298 0.89365 0.04928 0.18380 0.15866 1.17428 0.81425 0.72377 0.61971 0.86918 0.87438 0.91974 0.08982 0.10855 0.18835 1.17430 0.81426 0.73174 0.63966 0.91250 0.79677 0.92950 0.10206 0.08124 0.19499 1.17434 0.81421 0.73599 0.61449 0.84298 0.93746 0.84949 0.06460 0.20829 0.12506 1.17428 0.81385 0.74295 0.43936 0.89668 0.89647 0.82421 -0.11010 -0.08251 0.22352 1.17426 0.81404 0.74939 0.54298 0.87314 0.90857 0.84193 0.01158 0.20951 0.25310 1.17436 0.81375 0.74864 0.51473 0.90160 0.91322 0.77999 -0.15286 -0.08304 0.19601 1.17433 0.81382 0.75355 0.44694 0.90637 0.92001 0.78653 -0.30880 -0.10785 0.18723 1.17446 0.81386 0.77076 0.35903 0.84733 0.86222 0.81070 -0.00384 -0.00411 0.18547 1.17437 0.81401 0.75221 0.54980 0.93311 0.91458 0.76971 0.20863 0.08687 0.25040 1.17436 0.81398 0.75041 0.54713 0.93561 0.90844 0.77405 0.16140 0.05969 0.25210 1.17436 0.81402 0.75088 0.55572 0.89487 0.94709 0.78045 0.05983 0.17340 0.23160 1.17438 0.81400 0.75273 0.55380 0.92135 0.92614 0.76444 0.15941 0.12852 0.24654 1.17441 0.81412 0.75378 0.52926 0.90776 0.93431 0.76271 -0.01189 0.15601 0.23968 1.17440 0.81416 0.75236 0.53233 0.91588 0.92435 0.77075 0.08234 0.04127 0.24783 1.17437 0.81431 0.74898 0.69094 0.83218 0.96795 0.82938 0.13090 0.19662 0.13549 0.51265 0.29068 0.51496 0.26444 0.51225 0.28059 0.51305 0.28461 0.51306 0.28494 0.51206 0.28313 0.51623 0.26486 0.50943 0.27933 0.51234 0.28590 0.51290 0.24452 0.51704 0.29077 0.51580 0.24644 0.51856 0.26334 0.51172 0.23772 0.51659 0.24520 0.51675 0.26141 0.51639 0.25742 0.51459 0.26040 0.51224 0.27363 0.50916 0.23046 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 O N N 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 -0.275282 -0.108913 -0.003197 -0.401609 -0.394476 -0.382039 -0.377047 -0.366908 0.181275 -0.378509 0.193598 0.427860 0.184116 -0.453696 -0.377185 -0.382222 -0.441311 -0.260149 -0.255649 -0.521121 0.196667 0.220605 0.207162 0.202344 0.202005 0.204813 0.218909 0.211241 0.201755 0.242585 0.192193 0.237765 0.218100 0.250560 0.238220 0.221835 0.226186 0.225005 0.214131 0.260382 0.00000 1.26927896e+00 8.87655357e-01 4.54049800e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2262 2.2562 1.1541 4.1025 -99.0606 -114.8745 -119.7920 3.0057 2.8107 -2.7220 12.1817 -3.6321 -8.5496 3.0057 2.8107 -2.7220 -23.8208 43.2629 -0.2432 -16.1018 6.0244 -25.2720 9.9923 -1.0550 0.3503 2.6420 -6836.1168 -1986.3539 -495.7929 -37.0201 -108.1957 -103.3495 121.8556 -208.4575 156.3569 -1478.3953 -1355.7138 -416.4444 49.3351 -23.7404 -28.6563 0 -843.3558458 6.096E-9 1.649E-5 9.0568173,-2.7003855,-6.3564318,2.2346933,2.0896642,-2.0237503 C01[X(C17H20N2O1)] 1.269279 0.8876554 0.4540498 @ 0.000032986 -0.000045810 0.000006588 -0.000078841 -0.000047256 -0.000043219 0.000068494 0.000003902 0.000017018 0.000018240 0.000007381 -0.000011006 -0.000016407 -0.000000186 -0.000000094 -0.000004196 0.000002404 0.000003088 0.000026663 0.000043734 0.000022831 0.000010649 0.000007154 0.000008474 0.000007175 0.000021064 -0.000018717 -0.000025312 0.000009548 0.000006348 0.000007897 0.000006056 0.000008239 -0.000013790 -0.000009247 -0.000000995 -0.000050076 0.000025345 0.000000657 -0.000001622 0.000001578 -0.000000580 0.000013203 -0.000023335 0.000000788 0.000029445 -0.000014209 -0.000000093 0.000002260 -0.000019726 0.000001810 -0.000026990 0.000002095 -0.000003668 0.000006043 0.000010530 0.000001133 0.000008580 0.000002152 -0.000001987 -0.000009944 0.000005525 0.000000707 -0.000004509 0.000002338 0.000001730 -0.000002419 0.000002163 -0.000001590 0.000001130 0.000007582 -0.000000732 -0.000004692 0.000009072 0.000000532 0.000000304 0.000004126 0.000004556 -0.000000027 -0.000004843 -0.000009347 -0.000000436 -0.000006321 -0.000003665 -0.000003797 0.000006102 -0.000001323 -0.000002644 0.000009544 0.000005231 0.000013196 0.000004500 0.000007122 0.000001115 -0.000004810 -0.000002658 -0.000000324 0.000000060 -0.000000550 0.000006385 -0.000007790 0.000005466 -0.000003169 -0.000008831 -0.000000451 -0.000000051 0.000000590 0.000001704 -0.000004819 -0.000004599 -0.000004125 -0.000006466 -0.000002181 -0.000005631 -0.000000923 0.000007586 0.000002050 0.000007688 -0.000002988 0.000004362 248.19469999999984 AuxInfo=1/0/N:20,4,19,18,5,6,17,15,14,16,7,8,10,12,11,9,13,3,2,1/E:(5,6)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;;s3s9;s9;s11;s1s9;s12;s11;s13s14;s12;s15;s17s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000292886 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 0 1 AuxInfo=1/0/N:20,4,19,18,5,6,17,15,14,16,7,8,10,12,11,9,13,3,2,1/E:(5,6)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;;s3s9;s9;s11;s1s9;s12;s11;s13s14;s12;s15;s17s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6808.inp" -scrdir="/scratch/" chk=000292886-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292886 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 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000235 0.000057 0.076133 0.027175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.369289e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1474.4920159611 240 560 240 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 248.19469999999984 AuxInfo=1/0/N:20,4,19,18,5,6,17,15,14,16,7,8,10,12,11,9,13,3,2,1/E:(5,6)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;;s3s9;s9;s11;s1s9;s12;s11;s13s14;s12;s15;s17s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.327724 0.000000 3.140356 1.387995 0.000000 7.139706 2.923114 4.293020 0.000000 6.612587 2.496233 3.803887 1.544335 0.000000 6.228595 2.497056 3.706934 1.545377 2.525133 0.000000 5.461501 1.482662 2.514535 2.560633 1.545262 2.968501 0.000000 5.016742 1.483437 2.374984 2.534484 2.946910 1.539437 2.522702 0.000000 2.534925 3.731434 2.443971 6.595962 5.832950 6.147572 4.363436 4.787887 0.000000 3.127344 2.367819 1.324222 5.164747 4.358432 4.852418 2.888586 3.599193 1.477038 0.000000 3.808985 4.819034 3.646448 7.520122 6.690071 7.257178 5.160516 5.882951 1.462118 2.514727 0.000000 4.240315 6.146852 4.882202 8.909062 8.118510 8.546937 6.591746 7.120791 2.527472 3.852996 1.449463 0.000000 1.401808 4.418380 3.067756 7.339982 6.696382 6.632513 5.339473 5.278820 1.419411 2.565855 2.465111 2.855366 0.000000 3.642166 6.538495 5.176103 9.420004 8.719567 8.840346 7.238604 7.397453 2.888307 4.362064 2.485783 1.434326 2.458787 0.000000 5.062676 4.974181 4.088630 7.335577 6.432865 7.356232 4.925672 6.080261 2.541350 2.920086 1.437607 2.462765 3.803181 3.776105 0.000000 2.337900 5.814493 4.441274 8.732006 8.105770 7.996531 6.712389 6.598916 2.485413 3.867777 2.840365 2.446980 1.435124 1.386260 4.275673 0.000000 5.669381 7.286507 6.101635 9.915779 9.086618 9.686370 7.553327 8.269305 3.835070 5.010786 2.496858 1.431671 4.286834 2.491637 2.823549 3.755967 0.000000 6.278700 6.314892 5.469609 8.522949 7.612863 8.640454 6.147604 7.377477 3.823585 4.319226 2.477231 2.834276 4.941703 4.267982 1.399315 5.110457 2.436047 0.000000 6.544765 7.370200 6.355870 9.760138 8.880267 9.740552 7.379074 8.393462 4.344413 5.207809 2.882404 2.463479 5.147892 3.772532 2.456341 4.910267 1.396627 1.427211 0.000000 1.468458 3.760312 2.930310 6.363744 5.747391 5.502089 4.818556 4.555072 3.116078 3.102308 4.515298 5.234286 2.506056 4.864580 5.546648 3.658274 6.638202 6.859421 7.340647 0.000000 7.579646 3.303992 4.564349 1.109697 2.184658 2.182710 2.842420 2.801715 6.773003 5.374969 7.545099 8.925894 7.623601 9.532908 7.223704 8.960621 9.833043 8.315205 9.579309 6.979902 0.000000 8.048547 3.939818 5.321604 1.105899 2.188562 2.195656 3.518000 3.501513 7.629682 6.190218 8.575865 9.971777 8.335222 10.467927 8.375828 9.742383 10.982314 9.549753 10.808503 7.164286 1.780957 0.000000 6.480086 2.811613 4.042670 2.175469 1.107421 2.790732 2.171104 3.358147 6.019651 4.594960 7.001686 8.396050 6.734877 8.885449 6.890901 8.164470 9.441623 8.123468 9.334350 5.417081 3.093640 2.500834 0.000000 7.493755 3.436735 4.651413 2.197982 1.106607 3.498407 2.168797 3.948045 6.457273 4.994009 7.140179 8.588026 7.450380 9.324240 6.677402 8.830426 9.432336 7.733135 9.071951 6.647702 2.518909 2.545426 1.783618 0.000000 6.904924 3.440659 4.517970 2.198322 3.497798 1.106227 3.976987 2.167752 6.947257 5.730795 8.044852 9.283200 7.354797 9.523305 8.164508 8.660797 10.417543 9.420533 10.491962 6.280331 2.517737 2.552273 3.807634 4.361188 0.000000 6.058157 2.798009 3.932553 2.181422 2.789078 1.107609 3.356146 2.174468 6.316848 5.063092 7.544623 8.806196 6.651845 8.990064 7.769473 8.035149 10.020486 9.106433 10.164366 5.130925 3.096381 2.518982 2.596748 3.810660 1.785729 0.000000 5.291836 2.116112 2.729031 3.500935 2.170987 3.918036 1.105486 3.442652 4.052076 2.646948 4.772200 6.200129 5.084134 6.896206 4.510150 6.431635 7.128068 5.714296 6.936390 4.584356 3.866240 4.334301 2.428799 2.527121 4.977515 4.094264 0.000000 5.980470 2.143489 2.913196 2.912948 2.199120 3.487583 1.116906 2.904041 4.508187 3.123897 5.046329 6.475774 5.641384 7.274528 4.571884 6.922016 7.290411 5.667422 6.964328 5.567108 2.752263 3.905610 3.096474 2.462572 4.330172 4.131066 1.791005 0.000000 5.560447 2.137760 2.797580 2.835004 3.410210 2.180864 2.872060 1.115307 4.996378 3.882244 5.893356 7.108276 5.611719 7.488893 5.947635 6.836988 8.145205 7.143586 8.175361 5.337662 2.646521 3.838255 4.084975 4.233421 2.466193 3.092592 3.875253 2.813004 0.000000 4.444076 2.087277 2.445252 3.506777 3.921411 2.203492 3.424773 1.102255 4.710211 3.767839 5.926487 7.026002 4.906898 7.091146 6.367163 6.158652 8.263671 7.691949 8.564732 4.081809 3.835750 4.364833 4.139322 4.970044 2.558715 2.497395 4.191739 3.866314 1.786296 0.000000 4.082095 2.654875 2.128251 5.078898 4.030641 5.095401 2.562258 4.038788 2.198142 1.101667 2.758298 4.184334 3.448382 4.945492 2.669593 4.654988 5.138596 3.995363 5.076235 3.874981 5.258425 6.061608 4.311780 4.452698 6.053959 5.332898 2.016723 2.709149 4.282717 4.453047 0.000000 4.494818 7.618167 6.248020 10.499353 9.815053 9.888552 8.331955 8.432520 3.984359 5.457711 3.477554 2.189707 3.454008 1.096082 4.648944 2.158995 2.716141 4.897647 4.108276 5.771523 10.596495 11.550097 9.976419 10.415802 10.539963 10.033391 7.984879 8.345815 8.497339 8.077922 6.024074 0.000000 5.269647 4.269500 3.638305 6.401799 5.469243 6.571947 3.999873 5.404713 2.780813 2.563184 2.197379 3.462572 4.183716 4.672118 1.093926 4.943618 3.916429 2.148197 3.436399 5.510722 6.263521 7.420372 5.996316 5.643212 7.405996 7.031040 3.611701 3.567575 5.259405 5.851720 2.029088 5.618774 0.000000 2.454109 6.455365 5.110823 9.347042 8.795460 8.476311 7.477410 7.121646 3.447912 4.722529 3.933414 3.453034 2.161915 2.172833 5.369385 1.094138 4.660079 6.184845 5.897065 3.816980 9.637927 10.322536 8.773133 9.589032 9.082793 8.425892 7.232840 7.771540 7.427736 6.539092 5.575446 2.519077 6.016136 0.000000 6.229694 8.262862 7.026187 10.943998 10.137889 10.646962 8.602958 9.203170 4.704154 5.980452 3.480185 2.179147 4.906640 2.701419 3.920302 4.082088 1.096900 3.437769 2.169032 7.306147 10.869197 12.015115 10.465928 10.509930 11.351431 10.957450 8.179270 8.361211 9.082386 9.118535 6.176779 2.462518 5.013083 4.806117 0.000000 7.213104 6.706200 6.045903 8.620044 7.693624 8.917960 6.317473 7.753037 4.702469 4.943544 3.465016 3.930228 5.917903 5.363691 2.162927 6.181204 3.426806 1.096052 2.187451 7.680824 8.325291 9.606534 8.281913 7.663514 9.693185 9.449052 5.895296 5.710191 7.445696 8.197052 4.437871 5.975900 2.463855 7.262221 4.342504 0.000000 7.615179 8.392740 7.418008 10.687165 9.800507 10.733383 8.323702 9.401380 5.439710 6.272892 3.977679 3.458984 6.216931 4.659637 3.444885 5.884490 2.170294 2.192086 1.095346 8.424595 10.452203 11.725793 10.287768 9.919917 11.472429 11.190526 7.873693 7.843330 9.130074 9.603489 6.079856 4.810447 4.331753 6.823087 2.510311 2.518604 0.000000 2.048505 4.652562 3.949501 7.047704 6.504093 6.082275 5.736793 5.288890 4.138722 4.203895 5.495011 6.064915 3.311977 5.503322 6.590342 4.211280 7.469328 7.872153 8.266627 1.102156 7.749111 7.753819 6.043446 7.434361 6.790198 5.556634 5.514874 6.555345 6.143502 4.694840 4.950079 6.294861 6.595777 4.094981 8.044530 8.721609 9.338216 0.000000 2.133783 3.857610 3.106840 6.431265 5.566561 5.811220 4.612153 4.934556 2.973678 2.902761 4.240107 5.034194 2.681326 4.854200 5.148644 3.836963 6.361659 6.427400 6.960745 1.106490 7.063886 7.216683 5.187371 6.343281 6.712667 5.439712 4.134626 5.381569 5.713594 4.687248 3.407990 5.789769 5.087396 4.166140 7.077235 7.201373 8.022940 1.809981 0.000000 2.120613 2.858447 2.262766 5.351961 4.881027 4.416568 4.052304 3.510746 3.320404 2.868216 4.778211 5.692486 3.022953 5.480216 5.640719 4.323757 7.083858 7.016471 7.657340 1.101810 5.980065 6.150022 4.594213 5.854276 5.179474 4.064457 4.023713 4.840452 4.361461 3.037342 3.658914 6.448794 5.422340 4.573796 7.838785 7.749789 8.751534 1.816642 1.802200 0.000000 C17H20N2O 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 0 248.19469999999984 AuxInfo=1/0/N:20,4,19,18,5,6,17,15,14,16,7,8,10,12,11,9,13,3,2,1/E:(5,6)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:40ONN2CCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s2s6;;s3s9;s9;s11;s1s9;s12;s11;s13s14;s12;s15;s17s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6026716 0.1812043 0.1468625 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= 12880 NPrTT= 65460 LenC2= 11240 LenP2D= 35785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.22D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -843.066889622069 -843.151849170764 -0.084959548694 -843.302799614716 -0.150950443952 -842.912763792230 0.390035822485 -843.308152607502 -0.395388815272 -843.355294932230 -0.047142324728 -843.355669658660 -0.000374726430 -843.355788732338 -0.000119073678 -843.355815904994 -0.000027172656 -843.355867927747 -0.000052022754 -843.355869506387 -0.000001578640 -843.355868496061 0.000001010327 -843.355871818185 -0.000003322124 -843.355872018867 -0.000000200682 -843.355872028007 -0.000000009140 -843.355872028425 -0.000000000418 -843.355872028447 -0.000000000022 -843.355872028466 -0.000000000019 -843.355872028 18 8.390647695102e+02 -4.910739356170e+03 1.753826698670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 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= 770000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 8.56D+02 2.01D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.58D+02 2.21D+00. 120 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 8.59D-01 7.32D-02. 120 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 3.12D-04 1.02D-03. 69 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 5.57D-08 1.71D-05. 5 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 3.95D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.72D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 556 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.662 -14.051 236.341 -6.524 -5.378 117.150 579.961 -32.246 505.361 -12.231 -21.158 194.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4557.400S 2018-04-24T14:58:30.000+02:00 -18.77512 -14.03934 -14.02204 -9.95702 -9.93589 -9.92967 -9.92597 -9.92083 -9.91282 -9.91092 -9.90672 -9.90622 -9.90210 -9.90041 -9.89952 -9.89865 -9.89824 -9.89720 -9.89715 -9.89560 -0.94934 -0.91987 -0.79147 -0.77905 -0.73718 -0.71962 -0.69648 -0.69212 -0.67117 -0.64810 -0.62424 -0.60200 -0.57578 -0.55596 -0.54935 -0.53645 -0.51448 -0.49194 -0.47507 -0.46107 -0.45535 -0.43912 -0.42191 -0.41777 -0.40349 -0.39961 -0.39576 -0.38986 -0.38724 -0.38602 -0.37465 -0.37204 -0.36470 -0.35427 -0.34765 -0.34115 -0.32612 -0.31561 -0.31447 -0.30358 -0.29790 -0.29134 -0.29033 -0.28932 -0.28502 -0.26448 -0.24981 -0.23844 -0.21234 -0.19953 -0.19169 -0.16110 -0.06583 -0.03425 -0.03001 0.01431 0.05182 0.06545 0.07468 0.08054 0.08999 0.09775 0.09827 0.11420 0.11766 0.12207 0.12607 0.13245 0.13630 0.13880 0.14202 0.14618 0.15174 0.16058 0.16357 0.16775 0.17002 0.17502 0.18181 0.18758 0.19168 0.19523 0.19976 0.20056 0.21151 0.21644 0.21942 0.22147 0.22541 0.23623 0.24427 0.24935 0.25417 0.25462 0.27060 0.27691 0.27994 0.28987 0.29058 0.29469 0.30554 0.30755 0.31449 0.32764 0.33219 0.33642 0.34104 0.34673 0.34732 0.35137 0.36003 0.36476 0.36889 0.37221 0.37875 0.38273 0.38651 0.40227 0.40654 0.41084 0.41478 0.42091 0.42449 0.43232 0.43456 0.44064 0.45067 0.45327 0.45917 0.46338 0.47299 0.47503 0.48413 0.49399 0.50626 0.51673 0.54619 0.54876 0.57127 0.57962 0.59701 0.59919 0.60861 0.62725 0.64088 0.65163 0.66265 0.68502 0.70911 0.73003 0.73833 0.75029 0.76894 0.77186 0.81901 0.82303 0.83389 0.84832 0.87125 0.88252 0.91377 0.93020 0.93592 0.94455 0.95605 0.96264 0.98458 0.98950 0.99217 1.00625 1.00787 1.01583 1.03588 1.04977 1.08557 1.08983 1.10048 1.10289 1.12067 1.12742 1.13937 1.14437 1.16342 1.16858 1.18862 1.19847 1.20862 1.22027 1.23801 1.24949 1.27661 1.28480 1.32766 1.37205 1.41231 1.42864 1.44913 1.47112 1.58602 1.78054 22.28947 22.47810 22.48175 22.53046 22.56408 22.58009 22.58460 22.59265 22.62235 22.65160 22.65729 22.65976 22.69009 22.70740 22.75538 22.77382 22.80625 31.45321 31.56724 41.57134 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 O N N 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 -0.275260 -0.108969 -0.003268 -0.401364 -0.394654 -0.382308 -0.376848 -0.366819 0.181424 -0.378360 0.193611 0.427781 0.183943 -0.453631 -0.377163 -0.382302 -0.441298 -0.260195 -0.255631 -0.520986 0.196643 0.220583 0.207186 0.202352 0.202031 0.204889 0.218827 0.211219 0.201737 0.242563 0.192151 0.237748 0.218086 0.250579 0.238218 0.221865 0.226185 0.224990 0.214116 0.260329 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 O N N C C C C C C C C C C C C C C C C C -0.275260 -0.108969 -0.003268 0.015861 0.014884 0.024612 0.053199 0.077481 0.181424 -0.186209 0.193611 0.427781 0.183943 -0.215883 -0.159077 -0.131723 -0.203080 -0.038330 -0.029446 0.178449 0.00000 -1.31577363e+00 -7.53311939e-01 5.53021930e-01 3.23661569e+02 -1.40505693e+01 2.36341167e+02 -6.52396345e+00 -5.37783246e+00 1.17150115e+02 -7.4164 -4.2451 -0.0007 -0.0007 -0.0003 6.0933 32.2281 33.6925 41.6711 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3964 33.2445 41.5276 84.4898 93.1122 116.6980 138.5320 160.0165 184.5875 194.9590 215.8988 229.8699 246.2867 284.3853 326.9474 337.4375 347.9320 383.7493 403.3719 423.4413 440.9249 444.0459 455.6485 512.3812 530.3987 546.7583 547.5890 579.4511 639.2816 667.4299 683.8975 724.3174 754.2146 775.7714 794.9653 806.5353 825.4983 843.5828 850.3290 862.3267 869.7990 878.9647 895.6355 922.8533 949.0647 952.8011 969.4317 976.7068 984.7629 998.2707 1038.4822 1046.1220 1070.1978 1081.3879 1092.7019 1102.4216 1125.9169 1145.4574 1149.6463 1153.2089 1159.1671 1173.8693 1206.4081 1223.4228 1233.8177 1249.8129 1258.0342 1268.0699 1271.5377 1289.9542 1312.4345 1331.1361 1342.6871 1347.1954 1353.2770 1362.8892 1384.2708 1401.9724 1408.8949 1424.1514 1431.3711 1446.9733 1456.6034 1459.3322 1461.8511 1464.8420 1468.9066 1474.3716 1480.7439 1511.9762 1553.1955 1569.7090 1604.5781 1624.6275 2890.7266 2908.5290 2973.1364 2975.0571 2987.4011 2988.8374 3026.8241 3041.3225 3042.0657 3049.0847 3057.5241 3075.5296 3082.0120 3107.3286 3118.2276 3128.4864 3130.6677 3150.3012 3163.9559 3167.9527 3.3916 3.6164 4.0442 3.3936 4.4583 2.7610 3.8390 3.2181 1.6370 2.5471 4.0722 1.9918 2.3245 3.0701 4.7383 4.1663 1.6629 5.2823 4.0871 4.0853 3.2718 3.3489 3.9302 3.8410 3.9449 3.6136 3.0117 3.3008 5.1282 4.4690 4.2566 4.3240 1.3193 3.3689 2.0486 2.1751 1.4970 1.7543 2.1733 1.7678 2.5575 2.0613 4.7769 2.2922 1.3539 1.3092 1.3694 3.9035 1.3505 4.2937 2.2259 2.0510 2.3514 1.9457 1.4882 1.2492 2.2640 1.5807 1.4952 1.2678 1.7191 1.1374 1.7849 2.4786 2.3687 1.9208 1.2989 1.3952 1.6668 1.3894 2.5315 1.2993 1.4072 1.5212 1.5116 1.5413 1.7757 2.4853 2.1992 3.2322 1.9286 1.0957 1.0908 1.9110 1.1253 1.0827 1.0871 1.0648 1.0859 3.6538 6.0274 7.3310 6.2864 6.5334 1.0695 1.0712 1.0635 1.0307 1.0620 1.0611 1.0891 1.0956 1.0846 1.1025 1.1030 1.0912 1.1010 1.1046 1.0860 1.0888 1.0886 1.0938 1.0990 1.0960 0.0020 0.0024 0.0041 0.0143 0.0228 0.0222 0.0434 0.0485 0.0329 0.0570 0.1118 0.0620 0.0831 0.1463 0.2984 0.2795 0.1186 0.4583 0.3918 0.4316 0.3748 0.3891 0.4808 0.5941 0.6539 0.6365 0.5321 0.6530 1.2348 1.1729 1.1730 1.3366 0.4422 1.1946 0.7628 0.8336 0.6010 0.7355 0.9259 0.7745 1.1400 0.9383 2.2577 1.1502 0.7185 0.7003 0.7583 2.1940 0.7716 2.5210 1.4144 1.3225 1.5867 1.3406 1.0469 0.8945 1.6910 1.2220 1.1643 0.9934 1.3610 0.9234 1.5306 2.1858 2.1246 1.7678 1.2112 1.3219 1.5878 1.3621 2.5691 1.3565 1.4947 1.6267 1.6310 1.6867 2.0047 2.8781 2.5720 3.8624 2.3280 1.3516 1.3635 2.3978 1.4169 1.3688 1.3819 1.3638 1.4028 4.9214 8.5671 10.6427 9.5361 10.1601 5.2656 5.3392 5.5389 5.3750 5.5842 5.5850 5.8788 5.9705 5.9137 6.0391 6.0755 6.0812 6.1620 6.2837 6.2218 6.2789 6.2861 6.3959 6.4817 6.4809 0.0163 0.7251 0.0930 2.9219 0.1475 2.0851 1.1295 0.4992 2.0260 7.3365 7.8135 0.3639 10.1484 3.6541 8.2490 0.5661 8.9617 7.9855 11.8299 8.2670 2.0648 3.3090 6.5651 0.9277 1.4025 1.8482 9.6635 8.4347 11.3776 4.1476 17.5938 2.3903 46.3040 7.7505 2.8019 3.5225 64.0041 9.0274 19.2178 18.5970 5.6586 15.8287 14.1608 7.3283 1.9405 3.1921 0.9645 102.8781 0.6261 37.1558 2.8878 4.2835 67.1013 47.1561 35.1780 2.5478 6.9397 3.1809 12.3366 4.2749 7.6071 11.0160 56.8151 99.3551 22.0788 4.6704 14.2626 8.9383 18.2708 3.6273 16.8067 1.4497 0.1964 5.1728 47.7750 40.2649 1.1152 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