Gaussian 09 GINC-KIMIK2032 CBGUSER 000145183 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.1473999999999 0 1 AuxInfo=1/0/N:9,10,13,14,7,8,15,16,11,12,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:44OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1;s2;s11;s12;s3s13;s4s14;s3;s4s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8065.inp" -scrdir="/scratch/" chk=000145183.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145183 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 5 11 6 12 15 17 16 18 6 7 19 8 20 9 21 22 10 23 24 10 25 26 27 28 13 29 30 14 31 32 15 33 34 16 35 36 37 38 39 40 18 41 42 43 44 1.4364 1.4261 1.4311 1.4259 1.4237 1.4285 1.4236 1.426 1.5435 1.5353 1.0971 1.5362 1.0984 1.5291 1.0971 1.0943 1.5273 1.0974 1.0952 1.5259 1.096 1.0968 1.0958 1.0972 1.5298 1.0939 1.0957 1.5306 1.0959 1.0944 1.5272 1.0966 1.0958 1.5279 1.0967 1.0955 1.0963 1.096 1.0962 1.0956 1.5195 1.095 1.0961 1.095 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 5 6 15 16 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 1 1 1 13 13 29 2 2 2 14 14 31 11 11 11 15 15 33 12 12 12 16 16 35 3 3 3 13 13 37 4 4 4 14 14 39 3 3 3 18 18 41 4 4 4 17 17 43 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 17 18 6 7 19 7 19 19 5 8 20 8 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 18 41 42 41 42 42 17 43 44 43 44 44 114.0883 113.9373 111.7904 112.5044 108.1629 111.296 108.5899 109.0511 108.9328 110.7428 107.8674 111.6781 108.7139 110.7484 108.1707 109.5671 111.5294 109.3656 111.1405 109.3682 108.7285 106.5721 111.6147 109.997 110.5661 110.2355 108.6696 105.5779 111.6061 109.5674 109.7766 109.5177 109.4907 106.7606 112.4068 109.6791 109.0362 109.6905 109.0923 106.7716 109.718 109.6714 110.002 108.0361 110.6235 108.7541 110.1514 109.4745 110.2253 109.0167 109.2218 108.7215 113.3654 108.86 108.8902 108.8871 108.4235 108.2994 112.815 108.7111 108.7347 108.9019 109.2551 108.3265 110.0016 109.8461 109.1227 109.929 109.2958 108.6191 108.8513 110.5276 108.6144 110.3764 109.625 108.8194 108.1882 109.2891 109.3477 110.2891 109.9899 109.7087 107.5548 109.6574 109.0928 110.2174 110.398 109.8788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 11 11 11 5 5 5 12 12 12 6 6 6 17 17 17 15 15 15 18 18 18 16 16 16 1 1 1 7 7 7 19 19 19 1 1 1 6 6 6 19 19 19 2 2 2 5 5 5 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 3 3 3 41 41 41 42 42 42 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 5 5 5 11 11 11 6 6 6 12 12 12 15 15 15 17 17 17 16 16 16 18 18 18 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 6 7 19 13 29 30 5 8 20 14 31 32 13 37 38 18 41 42 14 39 40 17 43 44 2 8 20 2 8 20 2 8 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 3 37 38 3 37 38 3 37 38 4 39 40 4 39 40 4 39 40 4 43 44 4 43 44 4 43 44 165.5773 -74.6484 47.5033 179.903 61.3865 -58.183 -164.29 73.7932 -47.2158 175.35 55.4877 -64.0568 179.1457 58.0134 -60.9599 -173.7935 66.0947 -54.0092 171.6652 50.2855 -69.0279 178.7011 58.8401 -61.5404 -59.6766 62.8132 -177.1024 179.1474 -58.3628 61.7216 58.1781 -179.3322 -59.2477 -60.8783 178.0204 60.6298 58.3676 -62.7336 179.8758 178.2245 57.1232 -60.2674 176.2037 53.5132 -62.7036 55.9617 -66.7288 177.0544 -63.2849 174.0247 57.8079 -55.53 -177.0062 66.0553 65.5698 -55.9065 -172.8449 -178.4272 60.0965 -56.8419 -52.5856 -174.897 68.5142 69.9683 -52.343 -168.9318 -174.7754 62.9132 -53.6755 52.1265 174.4315 -68.9412 173.6316 -64.0635 52.5638 -69.6241 52.6808 169.3082 73.4383 -47.9078 -165.7846 -167.0386 71.6154 -46.2615 -48.1036 -169.4496 72.6735 61.2808 -59.6189 -177.3565 -178.5801 60.5202 -57.2173 -59.9137 179.1866 61.449 -64.1724 56.9102 176.0384 57.1584 178.241 -62.6308 174.7873 -64.1301 54.9981 -71.701 49.771 169.6244 49.0899 170.5619 -69.5847 167.2318 -71.2962 48.5573 65.4162 -175.0791 -53.5088 -175.1003 -55.5956 65.9746 -53.9637 65.541 -172.8888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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= 64002 LenC2= 11894 LenP2D= 37719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.71D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00165 0.00232 0.00315 0.00365 0.00455 0.00548 0.00588 0.00650 0.00793 0.01231 0.01414 0.01962 0.02111 0.02218 0.03277 0.03799 0.03860 0.03952 0.04152 0.04400 0.04573 0.04750 0.04847 0.04867 0.04927 0.05013 0.05104 0.05210 0.05468 0.05556 0.05591 0.05731 0.05749 0.05851 0.05873 0.05914 0.06059 0.06175 0.06516 0.06807 0.07045 0.07317 0.07615 0.08058 0.08079 0.08103 0.08152 0.08173 0.08614 0.08783 0.08927 0.09913 0.10192 0.10814 0.11055 0.11192 0.11324 0.11388 0.11772 0.11941 0.12110 0.12470 0.12662 0.13092 0.13416 0.13906 0.14157 0.14626 0.16141 0.16779 0.17934 0.19997 0.20571 0.21356 0.21514 0.22182 0.23236 0.24187 0.24674 0.26900 0.27230 0.27403 0.28495 0.29116 0.29335 0.29437 0.29746 0.30049 0.30871 0.31925 0.32600 0.33692 0.33820 0.33977 0.33996 0.34004 0.34019 0.34049 0.34063 0.34070 0.34097 0.34116 0.34132 0.34139 0.34154 0.34187 0.34201 0.34227 0.34239 0.34260 0.34304 0.34332 0.34361 0.34496 0.34578 0.34939 0.36180 0.38612 0.38882 0.39978 0.40800 0.41379 0.41414 0.42769 0.45220 RFO step: Lambda=-1.11384643D-08. 1 2 3 0.00360255 0.00000636 0.00000000 0.00000394 0.00000039 0.00000039 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.77822 2.79395 2.78740 2.76463 2.78328 2.76499 2.77287 2.77153 2.92891 2.91899 2.10313 2.91570 2.11491 2.92541 2.09606 2.08838 2.93162 2.09006 2.09149 2.92465 2.09227 2.08990 2.09180 2.09958 2.89535 2.10640 2.08421 2.90165 2.10760 2.10296 2.90295 2.08960 2.09294 2.90582 2.08948 2.09522 2.10214 2.09727 2.10557 2.10715 2.88200 2.10129 2.09858 2.10718 2.10071 2.00778 1.99487 2.03524 1.95507 1.97283 1.84604 1.90921 1.90855 1.89088 1.93674 1.87438 1.98516 1.89315 1.93323 1.87377 1.90061 1.93975 1.90315 1.89331 1.92038 1.92874 1.87710 1.91831 1.88841 1.93367 1.91830 1.91788 1.88680 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0.00019 0.00020 0.00019 0.00010 0.00010 0.00010 0.00012 0.00013 0.00012 0.00007 0.00003 -0.00006 0.00008 0.00004 -0.00005 0.00009 0.00005 -0.00004 0.00008 0.00009 0.00007 0.00006 0.00007 0.00006 0.00004 0.00005 0.00004 0.00003 0.00002 0.00005 0.00007 0.00007 0.00009 0.00008 0.00007 0.00010 -0.00012 -0.00011 -0.00012 -0.00012 -0.00011 -0.00012 -0.00012 -0.00011 -0.00012 0.00112 0.00096 0.00100 0.00105 0.00089 0.00093 0.00106 0.00090 0.00094 0.00186 0.00135 0.00138 0.00186 0.00135 0.00139 0.00177 0.00126 0.00130 0.00029 0.00048 0.00036 0.00043 0.00062 0.00050 0.00042 0.00061 0.00049 0.00313 0.00337 0.00309 0.00351 0.00375 0.00347 0.00343 0.00367 0.00338 -0.00001 -0.00005 -0.00004 0.00008 0.00004 0.00005 0.00009 0.00004 0.00006 -0.00001 -0.00008 0.00000 0.00007 0.00006 0.00002 -0.00005 0.00006 -0.00005 0.00006 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 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-0.00175 -0.00022 -0.00016 -0.00016 0.00091 0.00086 0.00086 -0.00017 -0.00013 -0.00014 -0.00008 -0.00004 -0.00006 -0.00008 -0.00004 -0.00005 0.00010 0.00009 0.00009 0.00009 0.00009 0.00008 0.00013 0.00012 0.00012 0.00009 0.00004 0.00009 -0.00002 -0.00007 -0.00002 0.00004 -0.00001 0.00004 -0.00004 -0.00007 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00011 0.00008 0.00009 0.00015 0.00013 0.00014 0.00010 0.00007 0.00008 -0.00009 -0.00009 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 0.00039 0.00042 0.00045 0.00041 0.00044 0.00046 0.00042 0.00045 0.00047 0.00053 0.00059 0.00056 0.00051 0.00057 0.00054 0.00055 0.00061 0.00059 0.00026 0.00022 0.00032 0.00016 0.00012 0.00022 0.00019 0.00015 0.00025 0.00001 -0.00009 -0.00009 -0.00004 -0.00014 -0.00014 -0.00005 -0.00016 -0.00015 0.00000 -0.00001 0.00008 0.00010 0.00009 0.00018 0.00017 0.00016 0.00025 -0.00001 -0.00014 -0.00008 0.00007 0.00007 0.00004 -0.00020 0.00003 -0.00007 0.00001 -0.00001 -0.00003 0.00004 0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00003 -0.00001 -0.00002 0.00007 0.00004 -0.00005 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00007 -0.00013 0.00017 -0.00005 -0.00002 0.00004 -0.00006 0.00007 0.00001 -0.00002 0.00025 -0.00011 -0.00006 0.00001 -0.00008 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00004 0.00001 0.00003 -0.00013 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00005 -0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00007 0.00002 0.00009 -0.00006 -0.00004 0.00006 0.00018 -0.00012 -0.00001 0.00004 -0.00007 -0.00002 0.00016 -0.00008 -0.00008 0.00007 -0.00010 0.00003 0.00016 0.00002 -0.00002 0.00024 -0.00042 0.00000 0.00015 0.00004 -0.00017 0.00003 -0.00005 -0.00001 0.00009 0.00010 0.00013 -0.00008 -0.00012 -0.00013 -0.00015 0.00015 -0.00009 0.00016 -0.00011 0.00004 -0.00016 0.00001 -0.00001 0.00005 0.00011 0.00001 0.00070 0.00059 0.00061 0.00204 0.00214 0.00200 -0.00257 -0.00264 -0.00263 -0.00320 -0.00329 -0.00318 -0.00185 -0.00200 -0.00191 -0.00282 -0.00301 -0.00310 -0.00031 -0.00034 -0.00032 -0.00040 -0.00037 -0.00038 -0.00056 -0.00030 -0.00043 -0.00047 -0.00021 -0.00033 -0.00049 -0.00023 -0.00036 0.00029 0.00029 0.00028 0.00019 0.00019 0.00018 0.00025 0.00025 0.00024 0.00016 0.00007 0.00003 0.00006 -0.00003 -0.00007 0.00013 0.00004 0.00000 0.00004 0.00002 0.00003 0.00005 0.00004 0.00005 0.00004 0.00003 0.00004 0.00013 0.00010 0.00014 0.00023 0.00019 0.00023 0.00018 0.00015 0.00018 -0.00021 -0.00021 -0.00021 -0.00021 -0.00020 -0.00021 -0.00020 -0.00020 -0.00020 0.00151 0.00138 0.00145 0.00146 0.00133 0.00139 0.00148 0.00135 0.00141 0.00239 0.00193 0.00194 0.00237 0.00192 0.00193 0.00233 0.00188 0.00188 0.00054 0.00070 0.00068 0.00058 0.00074 0.00072 0.00060 0.00076 0.00074 0.00314 0.00328 0.00300 0.00348 0.00361 0.00333 0.00338 0.00351 0.00323 0.00000 -0.00006 0.00005 0.00018 0.00012 0.00023 0.00026 0.00020 0.00031 2.77821 2.79381 2.78732 2.76470 2.78335 2.76503 2.77267 2.77157 2.92885 2.91901 2.10311 2.91567 2.11495 2.92545 2.09606 2.08838 2.93165 2.09007 2.09148 2.92465 2.09228 2.08990 2.09180 2.09958 2.89541 2.10644 2.08424 2.90163 2.10762 2.10297 2.90296 2.08959 2.09295 2.90577 2.08947 2.09526 2.10212 2.09725 2.10563 2.10719 2.88195 2.10131 2.09859 2.10718 2.10069 2.00776 1.99480 2.03511 1.95524 1.97278 1.84602 1.90925 1.90849 1.89095 1.93675 1.87436 1.98541 1.89304 1.93317 1.87378 1.90053 1.93974 1.90316 1.89332 1.92038 1.92873 1.87710 1.91834 1.88845 1.93368 1.91833 1.91775 1.88680 1.94372 1.91831 1.89212 1.92330 1.90818 1.87667 1.94266 1.91553 1.90802 1.92397 1.90957 1.86229 1.86770 1.90373 1.92846 1.93410 1.93755 1.89229 1.90769 1.90803 1.93555 1.91583 1.91610 1.88046 1.93761 1.90151 1.93236 1.89607 1.91978 1.87498 2.02207 1.91210 1.86934 1.89495 1.88709 1.87273 1.87850 1.92207 1.90837 1.92952 1.93606 1.88947 1.91251 1.92100 1.90219 1.93097 1.91693 1.87979 1.88640 1.92298 1.93990 1.91728 1.90085 1.89635 1.88647 1.92215 1.93257 1.92250 1.90544 1.89479 1.38106 -2.81448 -0.72746 3.04996 0.95670 -1.12181 -2.90594 1.23157 -0.88597 3.07449 0.97713 -1.09380 2.43166 0.32707 -1.74697 -2.51876 1.66935 -0.43375 3.13423 1.00701 -1.05088 -3.04139 1.14080 -0.95504 -1.16930 1.00826 3.08121 3.06254 -1.04309 1.02986 0.94958 3.12714 -1.08310 -1.12547 3.03780 0.99834 1.00397 -1.11595 3.12778 3.08889 0.96897 -1.07048 -3.14129 1.04701 -1.01849 1.02877 -1.06612 -3.13162 -1.02793 -3.12281 1.09488 -0.96590 -3.10240 1.13411 1.14392 -0.99258 -3.03926 -3.06892 1.07776 -0.96891 -0.97510 -3.10981 1.13641 1.10154 -1.03317 -3.07014 -3.10739 1.04108 -0.99588 0.94756 3.07739 -1.16304 3.08119 -1.07217 0.97059 -1.14296 0.98688 3.02963 2.96189 0.87457 -1.18370 -1.24761 2.94825 0.88998 0.85625 -1.23107 2.99384 1.25070 -0.89977 -2.92559 -2.93992 1.19280 -0.83303 -0.87596 -3.02642 1.23094 -1.20775 0.89213 2.98841 0.88281 2.98270 -1.20421 2.93057 -1.25273 0.84354 -1.52244 0.59880 2.67168 0.63699 2.75823 -1.45207 2.66344 -1.49851 0.57438 1.36101 -2.82140 -0.74238 -2.82352 -0.72275 1.35628 -0.74850 1.35228 -2.85189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.018232 0.003602 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.052939e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 5 11 6 12 15 17 16 18 6 7 19 8 20 9 21 22 10 23 24 10 25 26 27 28 13 29 30 14 31 32 15 33 34 16 35 36 37 38 39 40 18 41 42 43 44 1.4702 1.4785 1.475 1.463 1.4728 1.4632 1.4673 1.4666 1.5499 1.5447 1.1129 1.5429 1.1192 1.5481 1.1092 1.1051 1.5513 1.106 1.1068 1.5477 1.1072 1.1059 1.1069 1.111 1.5322 1.1147 1.1029 1.5355 1.1153 1.1128 1.5362 1.1058 1.1075 1.5377 1.1057 1.1087 1.1124 1.1098 1.1142 1.1151 1.5251 1.112 1.1105 1.1151 1.1116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 5 6 15 16 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 1 1 1 13 13 29 2 2 2 14 14 31 11 11 11 15 15 33 12 12 12 16 16 35 3 3 3 13 13 37 4 4 4 14 14 39 3 3 3 18 18 41 4 4 4 17 17 43 1 2 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 11 12 17 18 6 7 19 7 19 19 5 8 20 8 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 18 41 42 41 42 42 17 43 44 43 44 44 115.0373 114.2978 116.6104 112.0172 113.0346 105.7705 109.3894 109.352 108.3393 110.967 107.3939 113.7413 108.4697 110.766 107.3591 108.8967 111.1396 109.0423 108.4789 110.0298 110.5088 107.5499 109.9108 108.1979 110.7912 109.9105 109.8862 108.1055 111.3675 109.9117 108.4106 110.1957 109.3307 107.5258 111.3032 109.7536 109.3229 110.2346 109.4108 106.7015 107.0158 109.0749 110.4873 110.8188 111.0159 108.4168 109.2923 109.3288 110.8999 109.7666 109.7884 107.7434 111.0074 108.9532 110.7203 108.6329 110.001 107.4267 115.8465 109.5544 107.1069 108.5592 108.1462 107.2995 107.6217 110.1239 109.3512 110.5517 110.9307 108.2589 109.5735 110.0596 108.98 110.641 109.8389 107.7113 108.0909 110.1699 111.1533 109.843 108.9169 108.6504 108.0961 110.1306 110.729 110.1484 109.1675 108.5628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 11 11 11 5 5 5 12 12 12 6 6 6 17 17 17 15 15 15 18 18 18 16 16 16 1 1 1 7 7 7 19 19 19 1 1 1 6 6 6 19 19 19 2 2 2 5 5 5 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 3 3 3 41 41 41 42 42 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 5 5 5 11 11 11 6 6 6 12 12 12 15 15 15 17 17 17 16 16 16 18 18 18 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 6 7 19 13 29 30 5 8 20 14 31 32 13 37 38 18 41 42 14 39 40 17 43 44 2 8 20 2 8 20 2 8 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 3 37 38 3 37 38 3 37 38 4 39 40 4 39 40 4 39 40 4 43 44 4 43 44 4 43 79.089 -161.2912 -41.7152 174.6327 54.6922 -64.3891 -166.3506 70.7153 -50.6119 176.3391 56.174 -62.4882 139.4298 18.8543 -99.9847 -144.1528 95.819 -24.6741 179.5958 57.7168 -60.1927 -174.2356 65.3842 -54.6983 -66.9638 57.7862 176.5647 175.4974 -59.7525 59.026 54.4351 179.1851 -62.0364 -64.5016 174.0361 57.1846 57.5125 -63.9498 179.1987 176.966 55.5038 -61.3477 -179.9921 59.985 -58.3571 58.9407 -61.0822 -179.4243 -58.9032 -178.9261 62.7318 -55.3443 -177.7559 64.9776 65.5389 -56.8728 -174.1393 -175.8387 61.7497 -55.5169 -55.8766 -178.1849 65.1034 63.1008 -59.2075 -175.9192 -178.0504 59.6413 -57.0704 54.3034 176.3334 -66.6251 176.5512 -61.4188 55.6227 -65.4748 56.5552 173.5968 169.617 50.0299 -67.9042 -71.5668 168.8462 50.9121 48.9747 -70.6124 171.4535 71.5229 -51.6639 -167.7353 -168.581 68.2323 -47.8391 -50.3221 -173.5089 70.4197 -69.2304 51.0752 171.184 50.5479 170.8535 -69.0377 167.8747 -71.8197 48.2891 -87.4092 34.1208 152.9046 36.2979 157.8279 -83.3882 152.4104 -86.0596 32.7242 77.9803 -161.6506 -42.5376 -161.7864 -41.4173 77.6956 -42.9008 77.4682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:9,10,13,14,7,8,15,16,11,12,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:44OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1;s2;s11;s12;s3s13;s4s14;s3;s4s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.783418 0.000000 2.839493 3.821475 0.000000 4.081342 2.759550 2.809516 0.000000 1.436384 2.405405 4.069439 4.553890 0.000000 2.414082 1.431120 4.431150 4.074849 1.543501 0.000000 2.454027 3.752764 5.291342 6.040513 1.535312 2.507311 0.000000 2.926355 2.456083 4.758690 4.640935 2.534255 1.536231 2.947032 0.000000 2.969183 4.269872 5.586597 6.459191 2.533448 2.955745 1.529091 2.537272 0.000000 3.508317 3.802231 5.794122 6.094263 2.967260 2.534036 2.526802 1.527327 1.525884 0.000000 1.426106 3.992577 2.999036 4.843001 2.401892 3.713786 3.064499 4.318358 3.775943 4.682273 0.000000 4.183572 1.425947 4.887477 3.045570 3.702627 2.395287 4.883355 3.056090 5.260494 4.445667 5.416844 0.000000 2.417873 4.861016 2.418052 4.964027 3.736753 4.808831 4.400911 5.133565 4.759405 5.582161 1.529776 6.222437 0.000000 5.023629 2.424815 4.931418 2.401424 4.794174 3.733996 6.146940 4.435290 6.618964 5.892984 6.079012 1.530570 6.682624 0.000000 3.088950 4.788190 1.423730 4.060137 4.394573 5.175038 5.422222 5.605458 5.846339 6.393533 2.554577 6.007897 1.527248 6.118008 0.000000 5.006270 2.966148 4.121001 1.423620 5.207660 4.322076 6.625929 4.746777 6.935760 6.271274 5.981898 2.547692 6.232389 1.527907 5.435336 0.000000 4.125332 4.383738 1.428529 2.376824 5.191933 5.321570 6.539864 5.712123 6.881849 6.921396 4.305057 5.155662 3.709250 4.766676 2.361711 3.679569 0.000000 4.516397 3.883960 2.388430 1.425975 5.337767 5.019771 6.743664 5.294494 6.974979 6.680984 5.113768 4.271863 4.798198 3.696306 3.679311 2.369413 1.519484 0.000000 2.066756 2.628758 4.315349 4.607920 1.097071 2.164438 2.180333 3.477595 3.488317 3.966906 2.560356 3.873840 3.998012 4.769556 4.505867 5.318557 5.297735 5.527316 0.000000 3.353089 2.064735 5.459927 4.823492 2.155490 1.098353 2.731058 2.167162 3.318391 2.801888 4.522384 2.553109 5.756268 3.969795 6.158515 4.877748 6.283070 5.911768 2.466760 0.000000 3.389900 4.051992 6.185273 6.580041 2.162866 2.755058 1.097134 3.336049 2.157439 2.809879 4.008948 4.978448 5.421977 6.307117 6.371294 7.014080 7.350987 7.441460 2.490877 2.520422 0.000000 2.739279 4.575798 5.492000 6.619614 2.183278 3.474497 1.094348 3.949093 2.147159 3.462842 2.807874 5.806571 4.136169 6.966403 5.334151 7.367249 6.800833 7.228356 2.536014 3.736039 1.756759 0.000000 2.648607 2.674941 4.004223 4.234064 2.830884 2.171904 3.408037 1.097353 2.871899 2.167098 4.009782 3.408870 4.519616 4.549255 4.909729 4.496649 4.979194 4.618414 3.815658 3.074516 4.056832 4.245244 0.000000 3.928553 2.751356 5.415055 4.804263 3.490144 2.177527 3.926126 1.095226 3.468619 2.145505 5.344692 2.805132 6.100798 4.191090 6.419842 4.582190 6.181322 5.503915 4.315507 2.496096 4.127845 4.971340 1.746199 0.000000 3.976771 5.298035 6.612779 7.552410 3.478689 3.929928 2.159110 3.475891 1.095958 2.155661 4.592163 6.221989 5.562150 7.626878 6.768048 8.003511 7.936971 8.063897 4.315334 4.099527 2.459065 2.474822 3.870041 4.278780 0.000000 2.693624 4.516174 5.031614 6.312985 2.824503 3.408868 2.162375 2.857774 1.096759 2.155913 3.357157 5.615484 4.045428 6.850419 5.203268 6.928853 6.386413 6.612610 3.822834 4.036254 3.063033 2.457386 2.760369 3.845874 1.759902 0.000000 4.222132 4.602376 6.233697 6.642813 3.939215 3.478896 3.471009 2.158891 2.157768 1.095831 5.363282 5.136638 6.047114 6.537196 6.868175 6.763018 7.349600 7.063064 4.984810 3.812824 3.817174 4.282879 2.450800 2.492998 2.512491 2.439753 0.000000 4.285277 4.155032 6.675391 6.680378 3.424119 2.835194 2.833497 2.151707 2.151162 1.097231 5.432691 4.584095 6.485101 6.103125 7.285001 6.713359 7.747386 7.423574 4.255720 2.660910 2.675188 3.809907 3.059619 2.424094 2.430372 3.052319 1.760305 0.000000 2.068965 4.713901 4.023019 5.880352 2.674693 4.132297 2.745843 4.624367 3.434178 4.628823 1.093881 6.128427 2.138460 6.947501 3.465713 6.954567 5.365257 6.166896 2.891688 4.812112 3.690134 2.148380 4.427729 5.706693 4.040524 3.022943 5.284516 5.327452 0.000000 2.074467 4.037848 3.250936 4.761291 2.656038 3.963604 3.504480 4.886228 4.522411 5.369303 1.095734 5.426253 2.172940 5.929175 2.730311 5.939541 4.330292 5.185262 2.338309 4.638358 4.254940 3.221782 4.704625 5.851669 5.323726 4.287571 6.166945 5.989388 1.779867 0.000000 4.723885 2.067943 5.795708 4.005392 3.926572 2.621698 4.934217 3.451873 5.438512 4.616004 5.912127 1.095933 6.904179 2.153335 6.805794 3.482191 6.116123 5.303903 3.954644 2.296516 4.785687 5.881092 4.073173 3.152559 6.294668 5.981344 5.398321 4.498804 6.512711 5.833830 0.000000 4.528109 2.076040 5.189592 3.474132 4.151490 2.697803 5.163697 2.763352 5.222339 4.162274 5.873676 1.094368 6.565464 2.154808 6.404635 2.785509 5.485415 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1S|2S|44 H 1S|2S 1.13229 0.85940 0.93721 0.92852 1.28196 0.97055 1.19450 0.40919 0.14609 0.38756 1.13231 0.85936 0.93885 0.93514 1.02501 1.07166 1.34799 0.22084 0.23312 0.46112 1.13232 0.85938 0.94330 0.90919 1.02873 1.10370 1.30927 0.22065 0.27400 0.43437 1.13231 0.85939 0.94281 0.90691 1.29971 0.96231 1.18300 0.41212 0.13647 0.37834 1.17439 0.81397 0.74103 0.57939 0.86029 0.81069 0.89839 0.05679 -0.04399 0.11413 1.17439 0.81396 0.74325 0.54900 0.73710 0.92126 0.91202 -0.02873 0.06895 0.09483 1.17424 0.81418 0.72446 0.62205 0.87616 0.92463 0.88524 0.10126 0.25108 0.11543 1.17422 0.81419 0.72462 0.61654 0.88190 0.93211 0.87645 0.10520 0.20867 0.13163 1.17424 0.81425 0.72411 0.61186 0.91675 0.89311 0.86972 0.16187 0.13554 0.08811 1.17425 0.81423 0.72394 0.60944 0.87468 0.88555 0.91796 0.10385 0.13115 0.17890 1.17435 0.81417 0.74821 0.58276 0.95157 0.76498 0.90021 0.13044 0.01200 0.14057 1.17434 0.81415 0.74677 0.58710 0.90038 0.76054 0.95676 0.08420 0.06008 0.16206 1.17424 0.81415 0.72678 0.62116 0.86432 0.89981 0.92132 0.08742 0.14712 0.18812 1.17424 0.81415 0.72674 0.62168 0.86123 0.90965 0.91363 0.07680 0.15365 0.18704 1.17436 0.81418 0.74869 0.57417 0.90992 0.77874 0.92574 0.08643 0.06343 0.17162 1.17436 0.81419 0.74904 0.57722 0.93950 0.74309 0.93185 0.16248 0.00356 0.14240 1.17434 0.81412 0.74937 0.58214 0.74054 0.91856 0.96227 0.03923 0.10546 0.16728 1.17434 0.81413 0.74943 0.58249 0.91859 0.84039 0.86353 0.14256 0.04058 0.12971 0.52354 0.27579 0.52382 0.31310 0.51709 0.27706 0.52114 0.26765 0.51187 0.23251 0.52198 0.28682 0.52010 0.28507 0.51631 0.26458 0.51975 0.27656 0.51992 0.28763 0.52665 0.29615 0.52180 0.30313 0.52451 0.29883 0.52424 0.30529 0.51201 0.26263 0.51583 0.30244 0.51232 0.26281 0.51585 0.30202 0.52228 0.30089 0.52458 0.29354 0.52201 0.30842 0.52445 0.28938 0.52194 0.30806 0.51885 0.28966 0.52208 0.31243 0.51856 0.28124 0.1614 0.1025 0.1224 0.2270 -99.3085 -95.0185 -108.4347 -0.1672 -4.4786 -2.3025 1.6121 5.9020 -7.5141 -0.1672 -4.4786 -2.3025 37.4959 -9.5825 3.5887 15.9698 -2.0112 -5.0963 2.1630 -0.9850 8.1136 -1.1483 -3531.8962 -2512.8643 -518.5376 -9.3004 -36.1205 16.2564 16.4047 6.9898 12.4850 -1004.7566 -694.3365 -524.9894 11.4051 -5.2875 -2.7284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:9,10,13,14,7,8,15,16,11,12,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:44OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1;s2;s11;s12;s3s13;s4s14;s3;s4s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.984343 0.000000 4.206892 4.649966 0.000000 4.774061 3.180706 2.999925 0.000000 1.470173 2.438195 5.291186 5.066210 0.000000 2.519295 1.475029 5.452857 4.553925 1.549914 0.000000 2.404537 3.802496 6.573250 6.575405 1.544665 2.524854 0.000000 2.995256 2.527619 5.681611 5.120913 2.545306 1.542920 2.982110 0.000000 2.930932 4.344199 6.816538 7.022891 2.550929 2.966718 1.548061 2.558607 0.000000 3.546420 3.871976 6.886236 6.622533 2.985808 2.533299 2.556873 1.551347 1.547657 0.000000 1.478493 2.970951 2.999975 3.734067 2.487399 3.226176 3.755669 3.901056 4.389412 4.810117 0.000000 4.407751 1.462981 5.469794 3.306242 3.775145 2.468181 4.968666 3.131942 5.348410 4.512957 4.346981 0.000000 2.420584 4.353238 2.428787 4.391243 3.782103 4.566876 4.771381 4.900223 5.137693 5.692375 1.532152 5.641806 0.000000 5.259134 2.445893 5.221059 2.455482 4.854595 3.799809 6.218892 4.519214 6.709732 5.973348 4.766109 1.535487 5.934388 0.000000 3.790990 4.990516 1.472848 3.956701 5.006191 5.580492 6.171610 5.981739 6.586889 6.981561 2.528802 6.083422 1.536175 5.988376 0.000000 5.428740 3.137263 4.254956 1.467341 5.432917 4.514072 6.861378 4.936660 7.183472 6.482270 4.697581 2.604019 5.529962 1.537691 5.302145 0.000000 5.238706 4.976998 1.463169 2.422072 6.090955 6.073795 7.510514 6.475494 7.890611 7.824275 3.904454 5.524581 3.672841 4.870759 2.498142 3.752106 0.000000 5.477652 4.427241 2.419218 1.466633 6.074052 5.670206 7.532757 5.984428 7.820811 7.460972 4.336426 4.596683 4.499987 3.781561 3.697586 2.432621 1.525090 0.000000 2.118113 2.616866 5.493183 5.050460 1.112927 2.174011 2.203381 3.497656 3.523872 3.994156 2.622031 3.921249 4.030927 4.792048 5.085461 5.507204 6.112855 6.167367 0.000000 3.450193 2.115226 6.496403 5.291564 2.165600 1.119161 2.720649 2.179816 3.291285 2.752494 4.192945 2.649700 5.597168 4.059226 6.601394 5.069114 7.012342 6.525478 2.487870 0.000000 3.371959 4.090628 7.444671 7.086076 2.175840 2.783564 1.109186 3.398834 2.191580 2.851093 4.598180 5.060847 5.752379 6.367533 7.087027 7.225188 8.264225 8.176758 2.501438 2.509306 0.000000 2.599580 4.595418 6.763931 7.112672 2.165504 3.478980 1.105124 3.977203 2.194666 3.517118 3.873793 5.872032 4.685466 7.008091 6.128259 7.580185 7.766297 7.993841 2.528378 3.730087 1.786290 0.000000 2.632644 2.769287 4.846377 4.758542 2.770330 2.160958 3.362322 1.106014 2.829342 2.190569 3.403943 3.535899 4.135978 4.694501 5.191404 4.771414 5.774891 5.396382 3.770680 3.084766 4.051204 4.172133 0.000000 4.011015 2.797655 6.128916 5.173983 3.513757 2.194963 3.989898 1.106771 3.516036 2.190822 4.725956 2.848293 5.724590 4.243962 6.646349 4.682014 6.768420 6.038557 4.344808 2.543571 4.231020 5.028879 1.791377 0.000000 3.926539 5.385215 7.859218 8.127128 3.509691 3.960382 2.188565 3.519178 1.107183 2.191853 5.403045 6.326682 6.070706 7.731845 7.559616 8.260758 8.968863 8.924262 4.365350 4.088405 2.509411 2.545947 3.848550 4.357213 0.000000 2.598972 4.569155 6.209526 6.855684 2.814602 3.391584 2.168174 2.839568 1.105927 2.179785 4.013195 5.678471 4.459880 6.920794 5.936202 7.166131 7.408356 7.470854 3.836146 3.999152 3.090057 2.482267 2.662337 3.844428 1.785046 0.000000 4.288091 4.700953 7.284185 7.196250 3.981679 3.495418 3.516863 2.189233 2.192163 1.106931 5.520791 5.215051 6.202016 6.642518 7.472025 6.997698 8.286786 7.887973 5.035303 3.773805 3.865628 4.359215 2.521362 2.524171 2.544525 2.499478 0.000000 4.314468 4.179451 7.751680 7.152431 3.420090 2.810414 2.851800 2.186727 2.184629 1.111050 5.550460 4.611267 6.586507 6.137258 7.851908 6.867705 8.582629 8.125911 4.250380 2.565138 2.698078 3.864826 3.102532 2.503042 2.496839 3.093972 1.779499 0.000000 2.122630 3.293309 3.592909 4.024304 2.708878 3.628728 3.969553 4.621173 4.927944 5.461314 1.114658 4.654709 2.191784 4.942432 2.888376 5.055472 4.229469 4.762648 2.368538 4.403394 4.662351 3.940422 4.316001 5.442844 5.875323 4.697666 6.291944 6.060490 0.000000 2.131626 2.294795 2.615697 2.698696 2.799224 2.977167 4.237514 3.624497 4.756788 4.824177 1.102919 3.505049 2.185398 3.779165 2.705677 3.603050 3.294132 3.413560 2.966910 3.970929 4.972181 4.595766 3.133447 4.238690 5.838950 4.469757 5.502017 5.522945 1.798800 0.000000 4.953030 2.112893 6.495844 4.283246 4.018005 2.699778 5.021628 3.510489 5.507848 4.643987 5.060018 1.115295 6.461029 2.181723 6.994616 3.540660 6.534952 5.636327 4.038568 2.394636 4.866005 5.962547 4.179168 3.186018 6.378509 6.032973 5.422170 4.475469 5.220383 4.352898 0.000000 4.730067 2.130798 5.662580 3.701168 4.223731 2.771748 5.261973 2.842292 5.318093 4.243305 4.810073 1.112839 5.951028 2.180165 6.429527 2.798400 5.814502 4.764384 4.618452 3.029240 5.412214 6.236698 3.202003 2.225844 6.270311 5.600860 4.740021 4.390156 5.324663 3.942957 1.799662 0.000000 2.567814 4.545764 2.579337 4.687040 4.000275 4.610946 4.832281 4.583204 4.853826 5.313480 2.161191 5.753983 1.105766 6.174272 2.160556 5.666750 3.999834 4.656488 4.516862 5.699109 5.877303 4.842785 3.659335 5.370307 5.767879 4.032670 5.643669 6.308375 3.090277 2.582341 6.627038 5.856585 0.000000 2.742977 5.133843 3.388802 5.405876 4.087192 5.155826 4.826102 5.540320 5.276633 6.099334 2.185152 6.505071 1.107537 6.866273 2.179527 6.568250 4.579688 5.536995 4.250256 6.111638 5.822133 4.485442 4.841946 6.467906 6.082087 4.562201 6.626085 6.976160 2.486119 3.102046 7.231267 6.867652 1.784069 0.000000 5.239746 2.629530 5.244016 2.518799 4.800675 4.018511 6.222641 5.034025 6.948785 6.419036 4.599936 2.171821 5.827569 1.105703 5.812296 2.160877 4.793364 3.943694 4.490629 4.225901 6.336268 6.897513 5.219268 4.951997 7.964271 7.174230 7.205942 6.561877 4.527616 3.720955 2.566530 3.091785 6.259775 6.669841 0.000000 6.288436 3.374651 6.223684 3.352937 5.768649 4.585954 7.044127 5.212223 7.489974 6.610231 5.865816 2.142104 7.036850 1.108743 7.060067 2.157722 5.764536 4.544348 5.697968 4.650874 7.075207 7.892541 5.499424 4.746886 8.465588 7.784419 7.232655 6.641891 6.021986 4.882606 2.396612 2.546767 7.243351 7.973600 1.783536 0.000000 4.127657 5.058718 2.129344 3.896615 5.147280 5.776698 6.393998 6.435310 7.042442 7.469356 2.718259 6.134404 2.190219 5.886630 1.112402 5.325233 2.553638 3.814371 4.982753 6.700115 7.210040 6.308023 5.784862 7.097535 8.017061 6.514567 8.082584 8.241818 2.639501 2.896759 6.965412 6.652381 3.088075 2.609018 5.512541 6.943945 0.000000 4.607250 6.064239 2.117613 4.920185 5.922593 6.574897 6.960212 6.861800 7.283155 7.767778 3.494350 7.154840 2.193094 7.049751 1.109829 6.266645 3.084277 4.425678 6.041290 7.615003 7.929790 6.811639 5.995135 7.545950 8.194467 6.521240 8.172740 8.695337 3.835709 3.774667 8.082768 7.442035 2.573097 2.462704 6.892013 8.107292 1.800770 0.000000 5.395782 3.277162 4.292502 2.125120 5.480796 4.442078 6.799804 4.505338 6.878512 6.044238 4.848723 2.714866 5.565021 2.194063 5.461144 1.114218 4.044144 2.679702 5.772882 5.071000 7.221667 7.579258 4.250233 4.125033 7.938684 6.807043 6.405079 6.495134 5.422196 3.759543 3.731968 2.458804 5.481235 6.643534 3.069125 2.688020 5.703296 6.364684 0.000000 6.512072 4.197417 4.891970 2.112043 6.517423 5.589283 7.955493 6.006381 8.291558 7.549774 5.693924 3.503628 6.439696 2.184408 6.016180 1.115055 4.102553 2.683049 6.525597 6.070164 8.283986 8.668307 5.849852 5.667096 9.364328 8.276329 8.035458 7.895374 5.980351 4.609588 4.295782 3.660869 6.601553 7.478898 2.662651 2.337704 5.964894 6.916643 1.800212 0.000000 6.215750 6.067750 2.121151 3.371673 7.150693 7.150392 8.536391 7.465057 8.855477 8.798462 4.890326 6.552953 4.417586 5.820370 3.063286 4.579646 1.111952 2.171087 7.190067 8.104870 9.326160 8.751131 6.700998 7.728492 9.920281 8.301474 9.192285 9.596032 5.213751 4.358066 7.578077 6.776228 4.663267 5.235557 5.768044 6.636672 3.159902 3.288956 4.807684 4.741829 0.000000 5.260906 4.959478 2.132333 2.525906 5.997737 6.106936 7.457152 6.757685 8.048099 8.082902 3.821330 5.570226 3.773782 4.832114 2.587824 3.959690 1.110521 2.158079 5.818786 6.962450 8.142299 7.644859 6.175503 7.116496 9.117605 7.647221 8.670406 8.766778 3.844062 3.314723 6.476421 6.059736 4.374471 4.548392 4.503470 5.738383 2.153358 3.264499 4.506626 4.285207 1.805404 0.000000 6.552904 5.265798 3.373491 2.126046 7.072775 6.592558 8.556383 6.940104 8.875569 8.448621 5.382717 5.216042 5.547543 4.142556 4.607881 2.742711 2.177342 1.115069 7.093844 7.368845 9.145900 9.035484 6.410840 6.892149 9.981144 8.561472 8.870805 9.059356 5.706189 4.457583 6.194208 5.387804 5.738894 6.551845 4.270401 4.699048 4.596446 5.241985 3.112943 2.515687 2.403394 2.621362 0.000000 5.494295 4.557253 2.526096 2.130941 6.160697 5.649178 7.522292 5.670104 7.587289 7.122857 4.547903 4.675421 4.593886 4.093741 3.965892 2.665671 2.162160 1.111647 6.447002 6.558989 8.215989 8.041336 4.981758 5.645710 8.672873 7.175478 7.405159 7.849422 5.194415 3.622959 5.772491 4.585699 4.481060 5.676914 4.510279 4.810512 4.364402 4.604306 2.427910 3.004007 2.621087 3.063264 1.807858 0.000000 0.5297682 0.2814251 0.2044024 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= 227 227 227 227 228 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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= 64002 LenC2= 11752 LenP2D= 37179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.88D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -848.430455072652 -848.496604563175 -0.066149490523 -848.771114605584 -0.274510042409 -848.790677293284 -0.019562687700 -848.798201893656 -0.007524600372 -848.798309402309 -0.000107508653 -848.798327443853 -0.000018041544 -848.798307919657 0.000019524196 -848.798308460124 -0.000000540467 -848.798308692736 -0.000000232611 -848.798308793768 -0.000000101032 -848.798308802859 -0.000000009091 -848.798308803128 -0.000000000270 -848.798308803154 -0.000000000025 -848.798308803132 0.000000000021 -848.798308803 15 8.458559340730e+02 -5.047997426534e+03 1.821705566306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.34814372e-02 4.03103740e-02 4.81507786e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006583143 0.005665938 -0.021174596 0.012397286 -0.015456418 0.010744239 -0.012817671 0.013268773 -0.012047691 -0.006533065 -0.007808893 0.019732269 -0.003894830 0.010885112 0.001116053 -0.003247301 -0.013002012 -0.009741365 -0.003817323 -0.000271596 -0.000046632 0.000881680 0.001471897 -0.003914245 -0.002462707 -0.001776314 -0.002117071 -0.002641019 0.001706773 -0.002651226 0.001549342 -0.010872212 -0.004369783 0.010327905 0.007065613 0.000632583 0.004941136 0.008979735 0.001312655 -0.004848400 -0.007947992 -0.002496907 -0.010380205 -0.007540715 -0.000393952 -0.002565155 0.010464556 0.007600119 0.002593985 0.009818230 -0.002470832 -0.003726630 -0.010134974 0.002277304 0.001794095 0.002267884 0.011075757 -0.010197157 0.007241594 0.006290154 -0.003057928 0.005467099 0.005115460 -0.000921954 -0.006614945 0.005764306 0.003780520 -0.006861461 0.002064096 0.002043913 0.008319630 -0.000875299 -0.007704114 -0.001302911 -0.000521305 0.003928449 -0.004985203 -0.002462391 -0.001930452 0.001253274 -0.007193260 -0.005249028 0.006431790 0.003285444 -0.012182924 -0.006131634 0.004179074 0.004115913 -0.001016684 0.012023011 -0.006897123 0.010726817 0.006436743 -0.001513784 0.007056708 -0.011098445 -0.002657838 0.000271262 -0.005438407 -0.001593596 -0.006963577 0.002366569 0.002313480 -0.001849052 0.005320724 0.001871661 0.007435979 -0.000491751 0.003777115 -0.002980556 0.012439553 0.006262481 -0.012770082 -0.004097483 -0.002331726 0.004179969 -0.011981088 0.013370599 0.006592549 -0.001174052 0.010754169 -0.007627619 -0.006274011 0.007360281 -0.000218854 0.009409643 0.014294051 -0.000890175 -0.004278349 -0.001769270 -0.001547304 -0.011875614 0.021174596 0.007204567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -848.827950834721 -848.827988013004 -0.000037178283 -848.828008850725 -0.000020837721 -848.828009069011 -0.000000218286 -848.828009219269 -0.000000150258 -848.828009269529 -0.000000050260 -848.828009279719 -0.000000010190 -848.828009279755 -0.000000000036 -848.828009279775 -0.000000000020 -848.828009280 9 8.446005346622e+02 -4.966181280021e+03 1.781332298924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.750605 -18.746180 -18.744805 -18.734328 -9.937878 -9.937092 -9.936535 -9.935858 -9.934183 -9.931809 -9.931139 -9.903666 -9.895961 -9.884104 -9.881776 -9.878936 -9.876871 -9.875340 -0.926423 -0.920522 -0.910488 -0.898498 -0.738734 -0.710802 -0.695641 -0.668252 -0.655818 -0.638184 -0.602225 -0.574248 -0.542005 -0.535357 -0.525766 -0.514479 -0.507415 -0.477744 -0.448598 -0.440280 -0.436633 -0.424711 -0.417412 -0.411184 -0.396035 -0.391886 -0.387680 -0.385399 -0.367952 -0.361757 -0.352711 -0.351001 -0.337183 -0.335795 -0.333324 -0.323942 -0.321478 -0.307490 -0.299892 -0.295011 -0.291164 -0.288052 -0.275386 -0.271183 -0.259787 -0.258396 -0.250090 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227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|20 H 1S|2S|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13237 0.85939 0.93809 0.93795 1.05679 1.11517 1.24065 0.27414 0.33131 0.42692 1.13238 0.85933 0.93962 0.94560 1.00306 1.07871 1.33100 0.23970 0.28966 0.47301 1.13236 0.85944 0.94105 0.91135 1.04593 1.19332 1.17758 0.24678 0.36837 0.40447 1.13241 0.85935 0.94584 0.92158 1.24385 0.97071 1.19094 0.40337 0.19139 0.40879 1.17445 0.81398 0.73892 0.59122 0.88100 0.77233 0.88660 0.02947 0.02405 0.12382 1.17448 0.81399 0.74355 0.54388 0.71129 0.91994 0.90482 -0.01950 0.07661 0.08579 1.17429 0.81417 0.72339 0.64210 0.85730 0.92541 0.87873 0.09886 0.22218 0.12063 1.17427 0.81422 0.72383 0.62856 0.87018 0.93011 0.86797 0.09998 0.21078 0.11512 1.17429 0.81428 0.72313 0.62768 0.90853 0.88787 0.86133 0.16649 0.13120 0.10094 1.17431 0.81425 0.72262 0.62939 0.85499 0.88199 0.91312 0.08886 0.13628 0.18385 1.17441 0.81413 0.74443 0.62942 0.75144 0.91973 0.91430 0.05965 0.09484 0.14196 1.17443 0.81416 0.74564 0.60638 0.87566 0.75912 0.94530 0.06870 0.08367 0.16646 1.17427 0.81417 0.72763 0.61547 0.86164 0.88720 0.92342 0.08623 0.12433 0.20341 1.17427 0.81417 0.72555 0.63292 0.85637 0.91071 0.90583 0.06994 0.14570 0.18285 1.17445 0.81419 0.74649 0.61052 0.85178 0.84484 0.87471 0.05956 0.13278 0.14998 1.17444 0.81420 0.74696 0.60375 0.93724 0.71981 0.91870 0.13996 0.01991 0.14927 1.17442 0.81416 0.74760 0.60804 0.77938 0.88683 0.92108 0.07374 0.09297 0.16708 1.17442 0.81415 0.74824 0.59650 0.86847 0.84657 0.87278 0.12863 0.03835 0.14392 0.51589 0.28621 0.51445 0.32654 0.51311 0.29673 0.51305 0.26939 0.50862 0.25724 0.51633 0.29400 0.51535 0.29221 0.51110 0.26237 0.51482 0.28350 0.51383 0.29927 0.51616 0.32826 0.50752 0.20103 0.51539 0.30302 0.51565 0.30743 0.50859 0.26549 0.51153 0.29338 0.50610 0.25900 0.51059 0.31051 0.51444 0.31580 0.51661 0.28014 0.51376 0.30139 0.51583 0.30418 0.51407 0.30053 0.51070 0.29467 0.51265 0.31533 0.51047 0.28304 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 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.312776 -0.292066 -0.280663 -0.268234 -0.035842 0.045138 -0.457073 -0.434999 -0.395744 -0.399663 -0.244319 -0.239527 -0.417777 -0.418309 -0.259299 -0.224239 -0.265284 -0.232033 0.197899 0.159012 0.190156 0.217558 0.234139 0.189667 0.192434 0.226532 0.201675 0.186903 0.155585 0.291450 0.181588 0.176925 0.225914 0.195094 0.234898 0.178895 0.169767 0.203242 0.184848 0.179994 0.185403 0.194628 0.172013 0.206490 0.00000 6.17855439e-01 8.39316100e-01 2.46356318e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5704 2.1333 0.6262 2.7220 -99.6943 -99.8916 -110.7399 -2.4436 -1.8221 -3.5784 3.7476 3.5503 -7.2980 -2.4436 -1.8221 -3.5784 59.9594 17.1663 9.2938 24.1618 11.7806 -0.1465 -0.2612 9.0343 14.4781 -7.5863 -4201.0951 -2317.0018 -521.7198 220.4147 -64.6479 260.4382 -45.9188 -14.2304 -55.1725 -1112.7858 -830.3332 -501.7742 -21.0925 7.8712 96.7316 0 -848.8280093 7.608E-9 8.579E-6 2.786282,2.6395763,-5.4258584,-1.816729,-1.3547118,-2.6604535 C01 [X(C14H26O4)] 0.6178554 0.8393161 0.2463563 @ -0.000004135 -0.000008187 0.000002418 -0.000004787 -0.000000244 -0.000005163 -0.000004366 0.000021366 -0.000012908 -0.000008189 0.000015104 0.000007223 0.000022535 0.000008098 -0.000009322 -0.000002975 -0.000012530 0.000000292 -0.000014510 0.000001756 -0.000011579 0.000005957 -0.000000216 0.000013730 0.000005156 0.000006208 -0.000010114 0.000001609 0.000006419 -0.000009519 -0.000022723 0.000021037 -0.000004629 0.000011612 0.000002665 0.000018536 0.000008147 -0.000007225 -0.000012424 -0.000018855 -0.000007761 0.000018371 -0.000009124 -0.000024355 0.000011940 -0.000000835 -0.000013226 0.000011738 0.000014189 -0.000001442 0.000003338 0.000010270 -0.000016493 -0.000005783 -0.000005100 -0.000005986 -0.000003298 -0.000005525 -0.000002191 0.000003130 -0.000003904 -0.000001456 -0.000007139 -0.000001537 -0.000001881 -0.000010716 0.000004744 0.000005805 -0.000002335 0.000004327 0.000003991 0.000001207 0.000000426 0.000002896 -0.000009501 0.000002048 0.000005341 -0.000009089 0.000006037 0.000008481 -0.000003628 0.000001154 0.000004615 -0.000002858 -0.000004351 -0.000007791 -0.000004414 0.000003185 -0.000002464 -0.000002313 -0.000005673 -0.000003286 0.000007507 0.000008488 -0.000002368 0.000006215 -0.000000717 0.000007277 -0.000008126 -0.000000723 0.000000220 -0.000012799 0.000002089 -0.000003685 0.000011459 -0.000003696 -0.000002539 0.000013238 -0.000001682 -0.000003880 -0.000009683 -0.000001078 0.000002738 -0.000010898 0.000011288 0.000005134 0.000007550 0.000002714 -0.000000431 0.000011345 -0.000000074 -0.000006040 0.000007678 -0.000005075 0.000001528 0.000003751 0.000001388 0.000002052 0.000007960 0.000002269 0.000002944 0.000009614 232.1473999999999 AuxInfo=1/0/N:9,10,13,14,7,8,15,16,11,12,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:44OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1;s2;s11;s12;s3s13;s4s14;s3;s4s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000145183 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:9,10,13,14,7,8,15,16,11,12,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:44OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1;s2;s11;s12;s3s13;s4s14;s3;s4s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13218.inp" -scrdir="/scratch/" chk=000145183-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 000145183 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000581 0.000119 0.077520 0.026031 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.897676e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1491.4204430356 232 536 232 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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 0 232.1473999999999 AuxInfo=1/0/N:9,10,13,14,7,8,15,16,11,12,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:44OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1;s2;s11;s12;s3s13;s4s14;s3;s4s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.984343 0.000000 4.206892 4.649966 0.000000 4.774060 3.180706 2.999925 0.000000 1.470173 2.438195 5.291186 5.066210 0.000000 2.519295 1.475029 5.452857 4.553925 1.549914 0.000000 2.404538 3.802497 6.573250 6.575405 1.544665 2.524855 0.000000 2.995256 2.527619 5.681611 5.120912 2.545306 1.542920 2.982111 0.000000 2.930932 4.344199 6.816537 7.022890 2.550928 2.966718 1.548061 2.558607 0.000000 3.546421 3.871976 6.886236 6.622532 2.985808 2.533298 2.556873 1.551348 1.547657 0.000000 1.478493 2.970951 2.999974 3.734067 2.487399 3.226177 3.755670 3.901056 4.389412 4.810118 0.000000 4.407751 1.462982 5.469795 3.306242 3.775145 2.468182 4.968666 3.131942 5.348410 4.512957 4.346981 0.000000 2.420584 4.353238 2.428787 4.391243 3.782103 4.566876 4.771381 4.900222 5.137692 5.692375 1.532151 5.641806 0.000000 5.259134 2.445893 5.221060 2.455483 4.854595 3.799809 6.218893 4.519214 6.709732 5.973349 4.766110 1.535487 5.934388 0.000000 3.790990 4.990516 1.472848 3.956700 5.006191 5.580493 6.171611 5.981739 6.586888 6.981561 2.528801 6.083422 1.536176 5.988376 0.000000 5.428739 3.137263 4.254956 1.467341 5.432917 4.514073 6.861378 4.936660 7.183471 6.482270 4.697581 2.604019 5.529961 1.537692 5.302145 0.000000 5.238705 4.976998 1.463170 2.422072 6.090955 6.073795 7.510514 6.475493 7.890611 7.824275 3.904454 5.524581 3.672841 4.870759 2.498142 3.752106 0.000000 5.477652 4.427241 2.419219 1.466633 6.074052 5.670206 7.532757 5.984427 7.820811 7.460972 4.336426 4.596683 4.499987 3.781562 3.697586 2.432621 1.525090 0.000000 2.118113 2.616865 5.493183 5.050459 1.112927 2.174011 2.203381 3.497656 3.523872 3.994157 2.622031 3.921249 4.030926 4.792048 5.085461 5.507203 6.112854 6.167367 0.000000 3.450193 2.115227 6.496404 5.291564 2.165600 1.119161 2.720649 2.179817 3.291284 2.752494 4.192945 2.649701 5.597168 4.059226 6.601394 5.069115 7.012342 6.525478 2.487871 0.000000 3.371958 4.090627 7.444671 7.086075 2.175840 2.783563 1.109185 3.398834 2.191579 2.851093 4.598180 5.060847 5.752378 6.367533 7.087027 7.225188 8.264225 8.176758 2.501438 2.509306 0.000000 2.599580 4.595418 6.763930 7.112671 2.165503 3.478980 1.105124 3.977203 2.194665 3.517118 3.873793 5.872032 4.685466 7.008090 6.128258 7.580184 7.766296 7.993840 2.528378 3.730086 1.786290 0.000000 2.632644 2.769287 4.846377 4.758542 2.770330 2.160958 3.362322 1.106013 2.829342 2.190568 3.403944 3.535899 4.135978 4.694501 5.191404 4.771414 5.774891 5.396382 3.770679 3.084765 4.051203 4.172132 0.000000 4.011014 2.797655 6.128916 5.173982 3.513757 2.194962 3.989898 1.106771 3.516035 2.190821 4.725956 2.848293 5.724589 4.243962 6.646348 4.682014 6.768420 6.038557 4.344808 2.543570 4.231019 5.028878 1.791377 0.000000 3.926539 5.385214 7.859217 8.127127 3.509690 3.960382 2.188565 3.519178 1.107183 2.191853 5.403045 6.326682 6.070705 7.731845 7.559616 8.260758 8.968862 8.924262 4.365350 4.088405 2.509411 2.545947 3.848549 4.357213 0.000000 2.598973 4.569155 6.209526 6.855683 2.814602 3.391584 2.168174 2.839568 1.105927 2.179786 4.013195 5.678471 4.459879 6.920794 5.936202 7.166131 7.408356 7.470854 3.836146 3.999153 3.090056 2.482267 2.662337 3.844428 1.785045 0.000000 4.288092 4.700953 7.284185 7.196249 3.981679 3.495418 3.516864 2.189233 2.192163 1.106931 5.520791 5.215051 6.202016 6.642518 7.472025 6.997698 8.286786 7.887973 5.035303 3.773804 3.865627 4.359214 2.521362 2.524171 2.544524 2.499478 0.000000 4.314468 4.179450 7.751680 7.152430 3.420090 2.810413 2.851800 2.186727 2.184630 1.111050 5.550460 4.611267 6.586506 6.137258 7.851907 6.867705 8.582628 8.125911 4.250380 2.565138 2.698078 3.864826 3.102531 2.503042 2.496839 3.093972 1.779499 0.000000 2.122629 3.293308 3.592909 4.024303 2.708878 3.628728 3.969553 4.621172 4.927943 5.461314 1.114658 4.654709 2.191784 4.942432 2.888376 5.055472 4.229469 4.762648 2.368537 4.403394 4.662350 3.940421 4.316001 5.442843 5.875322 4.697665 6.291944 6.060490 0.000000 2.131625 2.294795 2.615697 2.698696 2.799224 2.977168 4.237514 3.624497 4.756788 4.824177 1.102918 3.505049 2.185398 3.779166 2.705677 3.603051 3.294132 3.413560 2.966909 3.970930 4.972180 4.595765 3.133447 4.238690 5.838949 4.469757 5.502017 5.522945 1.798799 0.000000 4.953030 2.112893 6.495844 4.283246 4.018005 2.699778 5.021628 3.510489 5.507848 4.643987 5.060018 1.115295 6.461029 2.181723 6.994615 3.540661 6.534952 5.636327 4.038568 2.394636 4.866004 5.962546 4.179168 3.186017 6.378509 6.032973 5.422170 4.475469 5.220383 4.352898 0.000000 4.730067 2.130799 5.662580 3.701168 4.223732 2.771748 5.261974 2.842292 5.318093 4.243306 4.810074 1.112839 5.951028 2.180165 6.429527 2.798400 5.814502 4.764384 4.618452 3.029240 5.412214 6.236697 3.202004 2.225845 6.270311 5.600860 4.740021 4.390156 5.324663 3.942957 1.799662 0.000000 2.567814 4.545764 2.579337 4.687039 4.000275 4.610946 4.832282 4.583203 4.853826 5.313481 2.161192 5.753983 1.105766 6.174273 2.160556 5.666750 3.999834 4.656488 4.516862 5.699110 5.877303 4.842785 3.659336 5.370306 5.767879 4.032670 5.643669 6.308375 3.090277 2.582341 6.627038 5.856586 0.000000 2.742976 5.133842 3.388802 5.405876 4.087192 5.155826 4.826102 5.540320 5.276632 6.099333 2.185151 6.505071 1.107537 6.866273 2.179527 6.568250 4.579688 5.536994 4.250255 6.111638 5.822132 4.485441 4.841946 6.467906 6.082086 4.562201 6.626084 6.976159 2.486119 3.102046 7.231266 6.867652 1.784069 0.000000 5.239745 2.629530 5.244016 2.518798 4.800674 4.018511 6.222640 5.034024 6.948784 6.419036 4.599935 2.171821 5.827568 1.105703 5.812295 2.160877 4.793363 3.943694 4.490628 4.225901 6.336268 6.897512 5.219268 4.951997 7.964270 7.174229 7.205941 6.561877 4.527616 3.720955 2.566531 3.091785 6.259775 6.669840 0.000000 6.288436 3.374651 6.223684 3.352937 5.768649 4.585954 7.044127 5.212223 7.489973 6.610231 5.865816 2.142103 7.036849 1.108743 7.060067 2.157722 5.764535 4.544348 5.697968 4.650874 7.075206 7.892540 5.499424 4.746885 8.465588 7.784419 7.232655 6.641890 6.021986 4.882606 2.396612 2.546766 7.243351 7.973600 1.783536 0.000000 4.127657 5.058718 2.129344 3.896615 5.147280 5.776699 6.393999 6.435310 7.042442 7.469356 2.718259 6.134405 2.190220 5.886630 1.112402 5.325233 2.553638 3.814371 4.982753 6.700116 7.210040 6.308022 5.784863 7.097535 8.017061 6.514567 8.082585 8.241818 2.639502 2.896759 6.965412 6.652382 3.088075 2.609018 5.512540 6.943945 0.000000 4.607250 6.064240 2.117612 4.920185 5.922593 6.574898 6.960212 6.861800 7.283155 7.767779 3.494350 7.154840 2.193095 7.049752 1.109829 6.266646 3.084278 4.425678 6.041291 7.615004 7.929790 6.811639 5.995136 7.545950 8.194467 6.521240 8.172740 8.695337 3.835710 3.774667 8.082769 7.442036 2.573097 2.462704 6.892013 8.107292 1.800770 0.000000 5.395782 3.277161 4.292502 2.125119 5.480796 4.442078 6.799805 4.505337 6.878511 6.044237 4.848723 2.714866 5.565020 2.194063 5.461143 1.114218 4.044143 2.679702 5.772881 5.071000 7.221666 7.579257 4.250233 4.125032 7.938683 6.807043 6.405079 6.495133 5.422195 3.759543 3.731968 2.458804 5.481234 6.643534 3.069125 2.688020 5.703295 6.364684 0.000000 6.512071 4.197417 4.891970 2.112044 6.517423 5.589283 7.955493 6.006380 8.291557 7.549773 5.693924 3.503627 6.439696 2.184408 6.016180 1.115054 4.102552 2.683049 6.525596 6.070164 8.283985 8.668307 5.849852 5.667096 9.364327 8.276329 8.035458 7.895373 5.980350 4.609588 4.295782 3.660868 6.601553 7.478897 2.662651 2.337703 5.964894 6.916643 1.800212 0.000000 6.215750 6.067750 2.121152 3.371673 7.150694 7.150393 8.536392 7.465057 8.855478 8.798462 4.890326 6.552954 4.417587 5.820370 3.063286 4.579646 1.111953 2.171087 7.190068 8.104871 9.326160 8.751131 6.700999 7.728492 9.920280 8.301475 9.192286 9.596033 5.213751 4.358067 7.578078 6.776229 4.663268 5.235558 5.768045 6.636672 3.159902 3.288957 4.807684 4.741829 0.000000 5.260906 4.959478 2.132334 2.525906 5.997738 6.106937 7.457153 6.757685 8.048099 8.082903 3.821331 5.570226 3.773782 4.832114 2.587825 3.959690 1.110521 2.158078 5.818786 6.962451 8.142299 7.644859 6.175504 7.116496 9.117605 7.647221 8.670407 8.766778 3.844062 3.314724 6.476421 6.059736 4.374471 4.548393 4.503470 5.738382 2.153359 3.264500 4.506626 4.285207 1.805405 0.000000 6.552903 5.265798 3.373491 2.126046 7.072774 6.592558 8.556383 6.940103 8.875568 8.448621 5.382716 5.216042 5.547543 4.142555 4.607881 2.742710 2.177342 1.115069 7.093843 7.368845 9.145899 9.035483 6.410840 6.892148 9.981143 8.561471 8.870805 9.059355 5.706189 4.457583 6.194207 5.387804 5.738894 6.551844 4.270401 4.699047 4.596446 5.241986 3.112942 2.515686 2.403395 2.621362 0.000000 5.494295 4.557253 2.526097 2.130941 6.160697 5.649178 7.522292 5.670103 7.587289 7.122857 4.547902 4.675422 4.593885 4.093742 3.965892 2.665671 2.162160 1.111647 6.447002 6.558990 8.215988 8.041335 4.981758 5.645710 8.672872 7.175478 7.405159 7.849421 5.194415 3.622959 5.772491 4.585699 4.481059 5.676914 4.510279 4.810513 4.364403 4.604306 2.427911 3.004007 2.621087 3.063265 1.807858 0.000000 C14H26O4 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 0 232.1473999999999 AuxInfo=1/0/N:9,10,13,14,7,8,15,16,11,12,17,18,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:44OOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s7;s8s9;s1;s2;s11;s12;s3s13;s4s14;s3;s4s17;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5297682 0.2814251 0.2044024 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= 64002 LenC2= 11752 LenP2D= 37179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.88D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -848.505146068217 -848.579137697095 -0.073991628878 -848.807705207409 -0.228567510314 -848.820718427243 -0.013013219833 -848.827838011736 -0.007119584493 -848.827922836227 -0.000084824492 -848.827939400750 -0.000016564522 -848.828059136448 -0.000119735698 -848.828059756512 -0.000000620064 -848.828060055665 -0.000000299153 -848.828060221779 -0.000000166114 -848.828060237513 -0.000000015734 -848.828060237977 -0.000000000464 -848.828060237959 0.000000000017 -848.828060237975 -0.000000000015 -848.828060238 15 8.446003592129e+02 -4.966180918669e+03 1.781332056183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 939524096 MDV= 574070905 LenX= 574070905 LenY= 574016640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 1.42D+02 1.64D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.25D+01 4.00D-01. 132 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 3.26D-02 1.27D-02. 132 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 7.33D-06 1.57D-04. 58 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 4.33D-10 1.40D-06. 3 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 3.57D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 589 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.819 -2.679 170.140 -0.062 1.266 132.797 256.876 -1.310 254.423 -0.737 -0.130 229.779 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3841.500S 2017-07-21T21:13:20.000+02:00 -18.75060 -18.74617 -18.74482 -18.73434 -9.93787 -9.93709 -9.93654 -9.93586 -9.93418 -9.93182 -9.93114 -9.90368 -9.89596 -9.88410 -9.88178 -9.87893 -9.87688 -9.87535 -0.92642 -0.92052 -0.91049 -0.89850 -0.73874 -0.71080 -0.69565 -0.66825 -0.65582 -0.63818 -0.60223 -0.57425 -0.54200 -0.53536 -0.52576 -0.51448 -0.50742 -0.47774 -0.44860 -0.44028 -0.43664 -0.42471 -0.41742 -0.41119 -0.39604 -0.39189 -0.38768 -0.38540 -0.36795 -0.36176 -0.35271 -0.35100 -0.33718 -0.33580 -0.33332 -0.32394 -0.32148 -0.30749 -0.29989 -0.29501 -0.29117 -0.28805 -0.27539 -0.27118 -0.25978 -0.25839 -0.25009 -0.24357 -0.23137 -0.19747 -0.19202 -0.18660 -0.17511 0.06060 0.06253 0.07252 0.07717 0.09014 0.09718 0.10108 0.10725 0.10791 0.11136 0.11818 0.11941 0.12139 0.13267 0.13851 0.14161 0.14267 0.15301 0.15800 0.16213 0.16425 0.17089 0.17406 0.17968 0.18057 0.18509 0.19219 0.19425 0.19666 0.20015 0.20160 0.20570 0.21025 0.21544 0.21806 0.22184 0.22396 0.22978 0.23290 0.23447 0.24328 0.24808 0.26065 0.26267 0.26594 0.27007 0.29561 0.29877 0.31099 0.31737 0.32306 0.32447 0.33049 0.33662 0.34000 0.34783 0.35047 0.35665 0.36123 0.36479 0.37670 0.38169 0.38898 0.39509 0.40048 0.41156 0.42063 0.42615 0.43796 0.44143 0.45609 0.45876 0.47344 0.47851 0.49034 0.49660 0.50601 0.51806 0.52256 0.54270 0.55422 0.56816 0.59170 0.62313 0.63698 0.68049 0.73509 0.74806 0.78101 0.79655 0.82774 0.86073 0.86654 0.87591 0.88876 0.89224 0.90980 0.91126 0.93431 0.93739 0.96037 0.96788 0.96955 0.97483 0.97876 0.98933 1.00745 1.01408 1.02863 1.03473 1.05001 1.05989 1.06622 1.07480 1.08341 1.08852 1.10502 1.11813 1.12752 1.13400 1.14676 1.15240 1.16557 1.16927 1.18006 1.18311 1.19651 1.22111 1.25638 1.25995 1.30868 1.32633 1.35989 1.36359 1.37694 1.43212 1.43933 1.46610 1.48965 1.73233 1.77525 1.83942 1.85691 22.45391 22.48409 22.50736 22.52792 22.57176 22.58656 22.60192 22.61140 22.63439 22.65859 22.66652 22.67894 22.68813 22.70237 41.53210 41.55124 41.59128 41.60010 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 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.312764 -0.292055 -0.280623 -0.268251 -0.035658 0.045071 -0.457234 -0.435005 -0.395667 -0.399565 -0.244280 -0.239729 -0.417766 -0.418198 -0.259403 -0.224080 -0.265171 -0.232087 0.197800 0.159033 0.190246 0.217584 0.234150 0.189664 0.192429 0.226521 0.201637 0.186869 0.155574 0.291320 0.181653 0.176941 0.225924 0.195114 0.234858 0.178874 0.169774 0.203277 0.184771 0.179979 0.185389 0.194570 0.172016 0.206499 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 O O O O C C C C C C C C C C C C C C -0.312764 -0.292055 -0.280623 -0.268251 0.162142 0.204104 -0.049404 -0.011191 0.023283 -0.011059 0.202613 0.118865 0.003272 -0.004467 0.113648 0.140670 0.114788 0.146428 0.00000 -3.97040905e-01 9.76927693e-01 -1.86340176e-01 1.86818798e+02 -2.67894226e+00 1.70140301e+02 -6.22338302e-02 1.26575532e+00 1.32796581e+02 -10.0209 0.0004 0.0005 0.0006 2.5452 10.4595 20.8077 42.3144 66.9755 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8970 42.0392 66.8781 71.5083 93.7043 99.6671 112.3934 128.7334 153.0012 159.7055 173.0882 196.1665 239.5625 244.3722 260.0416 283.8584 313.5495 327.8111 337.9319 360.9739 367.8302 383.8400 428.4969 470.8247 476.2087 511.4745 532.0845 571.1242 657.5095 746.6461 757.5036 778.8072 808.8445 817.5381 834.7196 846.3640 879.5702 884.1476 902.9198 907.7504 921.6009 929.3738 943.6048 957.4014 979.7640 1019.9039 1022.7977 1025.3911 1038.1367 1043.5524 1059.8894 1065.0309 1072.0164 1094.6583 1097.6632 1106.6234 1107.8238 1111.7297 1120.5350 1130.3609 1141.3735 1184.3748 1189.6279 1198.9202 1205.8918 1218.6066 1236.7190 1240.7671 1244.6695 1249.8701 1262.2286 1270.4717 1288.9616 1300.8727 1310.8509 1321.5372 1328.9295 1333.5949 1334.8434 1343.2311 1344.9011 1350.3112 1356.5744 1359.4437 1385.6611 1386.1448 1401.8406 1407.2838 1431.5178 1453.0609 1454.0449 1455.1690 1455.6026 1456.2796 1466.6849 1472.6820 1478.6179 1484.6033 1486.9663 1504.6833 2879.6975 2900.1927 2903.0643 2913.7452 2918.5605 2934.0650 2943.1615 2944.3386 2947.1649 2955.1272 2958.2361 2979.5917 2981.4705 2989.0228 2992.0587 2992.5935 2996.8555 3001.6299 3004.9451 3029.3063 3048.4648 3055.9543 3057.4524 3061.1990 3062.5833 3077.4945 3.2195 3.4093 2.4554 4.7903 3.9447 4.0508 3.3652 2.4956 3.3351 2.9615 3.5327 2.8003 2.6545 2.9133 3.6986 2.2164 2.3127 2.7561 3.0313 2.4528 2.9682 2.5318 2.7484 2.1185 2.8199 2.9807 2.8759 2.8665 2.7225 1.9365 2.1059 2.3565 1.9077 1.7136 2.7858 2.5076 2.1422 1.9034 2.1270 1.6207 1.7143 2.2104 2.2210 2.4541 2.8365 2.7328 3.0006 2.0833 2.5246 2.8924 2.0580 2.5165 3.8124 1.3912 2.5086 2.2452 2.3965 2.2000 2.5453 2.0280 1.9337 1.1318 1.1843 1.5232 1.1694 1.1889 1.3316 1.2800 1.1482 1.1366 1.1397 1.1371 1.3014 1.2546 1.2740 1.4484 1.3933 1.3637 1.2376 1.2675 1.4089 1.3891 1.4969 1.4259 1.3406 1.4208 1.4036 1.4642 1.0841 1.0891 1.0878 1.0927 1.0882 1.0837 1.0842 1.0921 1.0854 1.0846 1.0808 1.0791 1.0810 1.0562 1.0573 1.0588 1.0688 1.0570 1.0598 1.0810 1.1039 1.0966 1.0671 1.1009 1.0649 1.0870 1.0611 1.0638 1.0664 1.1031 1.0796 1.0953 1.0985 1.1020 1.0955 1.0980 1.1020 1.0982 0.0005 0.0036 0.0065 0.0144 0.0204 0.0237 0.0250 0.0244 0.0460 0.0445 0.0624 0.0635 0.0898 0.1025 0.1474 0.1052 0.1340 0.1745 0.2040 0.1883 0.2366 0.2198 0.2973 0.2767 0.3768 0.4594 0.4797 0.5509 0.6935 0.6361 0.7120 0.8421 0.7354 0.6748 1.1436 1.0584 0.9765 0.8766 1.0217 0.7868 0.8579 1.1249 1.1651 1.3254 1.6043 1.6749 1.8494 1.2906 1.6031 1.8558 1.3621 1.6818 2.5814 0.9822 1.7808 1.6199 1.7328 1.6020 1.8830 1.5267 1.4842 0.9354 0.9875 1.2900 1.0019 1.0402 1.2000 1.1610 1.0480 1.0462 1.0698 1.0814 1.2739 1.2509 1.2898 1.4904 1.4498 1.4290 1.2993 1.3474 1.5014 1.4923 1.6230 1.5526 1.5165 1.6084 1.6251 1.7085 1.3089 1.3548 1.3551 1.3632 1.3585 1.3541 1.3741 1.3955 1.3982 1.4085 1.4080 1.4395 5.2818 5.2344 5.2499 5.2961 5.3641 5.3610 5.4089 5.5214 5.6491 5.6420 5.5021 5.7587 5.5772 5.7219 5.5968 5.6131 5.6427 5.8559 5.7439 5.9222 6.0145 6.0633 6.0337 6.0625 6.0900 6.1279 0.2779 1.8017 1.7205 1.6021 3.8632 0.6705 2.8245 4.2568 9.8618 0.7658 5.8483 3.2017 0.2626 6.7876 1.8018 3.2083 0.7357 3.0351 6.4928 2.5487 2.1829 0.4817 4.6478 0.1185 4.2971 5.2113 1.8396 4.7670 1.2960 2.9280 4.9768 6.7224 10.7592 1.1554 14.0876 3.5626 5.5039 1.0792 3.3093 2.5903 21.0756 9.0006 19.1064 9.4754 8.8316 14.0259 61.5821 46.6036 16.9704 69.3526 75.0915 9.1939 205.4970 0.5540 34.0749 14.0006 31.2123 22.1023 8.9394 7.7638 16.6427 4.6548 1.4989 12.2325 6.3567 7.6897 0.6181 0.3963 1.8131 5.7124 0.4809 6.8393 1.5601 0.1291 1.7638 3.8476 3.0078 3.8481 28.0103 28.6857 2.3455 7.4579 2.3426 30.3554 1.8271 2.6521 0.1244 2.3466 17.0598 11.8977 1.4605 13.8058 8.4551 4.8575 8.6835 15.7401 6.5926 8.5782 3.9101 6.7273 57.2436 40.7288 93.7968 81.4979 40.0050 62.9013 131.5078 71.2872 43.2380 72.0111 40.7051 52.6200 63.1609 18.2065 51.4581 46.7672 74.2427 59.4605 93.0318 59.3988 41.3020 1.6832 19.3994 23.0260 83.6331 20.5153 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.01 -0.05 0.00 0.00 -0.06 0.07 -0.01 0.01 -0.02 0.00 0.04 0.03 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 0.07 -0.10 -0.02 0.02 -0.05 0.00 0.09 -0.10 -0.01 0.10 0.01 0.01 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