Gaussian 09 GINC-KIMIK2032 CBGUSER 000166355 EM64L-G09RevD.01 10-Sep-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 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,13,10,8,6,9,2,4,12,3,7,5,11,1/CRV:10.3,13.3,14.3,15.1/rA:39O1CCCC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s6;s6;s8;s1s5s7;s5s9;s10;s13;s14;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4922.inp" -scrdir="/scratch/" chk=000166355.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 000166355 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 13 13 13 14 14 14 15 15 15 11 3 4 16 17 5 18 19 7 20 21 11 12 8 9 22 23 11 24 25 10 26 27 12 28 29 13 30 31 32 14 33 34 15 35 36 37 38 39 1.2293 1.5268 1.5255 1.096 1.0972 1.4986 1.0973 1.0937 1.5233 1.0957 1.0972 1.4923 1.339 1.5333 1.5323 1.0975 1.0975 1.5142 1.096 1.0957 1.5302 1.0966 1.0971 1.5003 1.0953 1.0976 1.5303 1.0967 1.0966 1.0877 1.5285 1.0968 1.0969 1.5204 1.0962 1.0962 1.0947 1.0944 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 16 2 2 2 5 5 18 2 2 2 7 7 20 3 3 11 8 8 8 9 9 22 4 4 4 11 11 24 6 6 6 10 10 26 6 6 6 12 12 28 8 8 8 13 13 30 1 1 5 5 5 9 10 10 10 14 14 33 13 13 13 15 15 35 14 14 14 37 37 38 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 16 17 16 17 17 5 18 19 18 19 19 7 20 21 20 21 21 11 12 12 9 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 5 7 7 9 32 32 14 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 110.7488 109.5035 110.0672 109.554 109.814 107.0785 111.8126 109.3655 107.2036 108.5581 112.9449 106.7968 111.557 109.7762 109.2782 109.5471 109.5419 107.0319 117.6771 124.1267 118.1832 115.4382 109.014 108.4286 109.4857 107.8157 106.2611 112.6485 110.6294 109.0941 107.7861 108.5732 107.9815 113.416 109.5116 108.8521 108.8405 109.1916 106.8189 113.0968 109.7273 109.0793 111.8329 107.8826 104.8418 111.1988 109.5692 109.4127 109.7377 109.6468 107.1879 121.6425 121.3707 116.8565 124.0106 120.2035 115.7851 111.3334 109.6457 109.513 109.6498 109.4668 107.1374 111.4866 109.8911 109.8405 109.0624 109.233 107.2256 111.0099 110.2571 110.9892 108.0727 108.3216 108.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 18 18 19 19 2 2 2 20 20 20 21 21 21 3 3 12 12 3 3 11 11 9 9 9 22 22 22 23 23 23 8 8 8 22 22 22 23 23 23 4 4 24 24 25 25 6 6 6 26 26 26 27 27 27 6 6 28 28 29 29 8 8 8 30 30 30 31 31 31 10 10 10 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 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 5 18 19 5 18 19 5 18 19 7 20 21 7 20 21 7 20 21 11 12 11 12 11 12 11 24 25 11 24 25 11 24 25 1 7 1 7 9 32 9 32 10 26 27 10 26 27 10 26 27 12 28 29 12 28 29 12 28 29 1 5 1 5 1 5 13 30 31 13 30 31 13 30 31 5 32 5 32 5 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 37 38 39 37 38 39 37 38 39 53.9535 -66.3141 178.2513 174.8759 54.6083 -60.8264 -67.6674 172.065 56.6304 -59.635 178.7413 61.6434 179.4726 57.8489 -59.2489 62.1346 -59.489 -176.5869 -42.0755 136.5826 78.6631 -102.6789 -163.0983 15.5597 51.092 -69.6215 171.7333 172.8483 52.1347 -66.5104 -70.033 169.2534 50.6083 -149.1842 34.9136 32.0761 -143.8261 1.3487 -178.3282 -179.9996 0.3235 -176.4991 61.7104 -54.7363 59.817 -61.9735 -178.4201 -55.4609 -177.2514 66.302 -62.5364 171.8409 57.5124 60.8991 -64.7236 -179.0521 176.0942 50.4715 -63.857 145.5585 -38.5274 -92.1126 83.8015 24.619 -159.4669 179.065 -59.4481 57.797 -58.7707 62.7162 179.9613 57.4919 178.9788 -63.7761 -94.4655 85.2244 30.0183 -150.2918 144.8038 -35.5064 -178.4187 60.065 -57.2219 60.1929 -61.3234 -178.6104 -57.2878 -178.8041 63.909 178.6511 57.6079 -60.1248 -59.8349 179.1218 61.3891 57.4274 -63.6158 178.6514 -60.3453 179.9212 60.1862 61.1803 -58.5533 -178.2883 178.0775 58.344 -61.391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 231 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8369 LenP2D= 26776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.45D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00127 0.00198 0.00350 0.00361 0.00372 0.00388 0.00411 0.00503 0.00737 0.01344 0.01667 0.02150 0.02930 0.02990 0.03434 0.03465 0.03476 0.03522 0.03554 0.03775 0.04180 0.04229 0.04488 0.04797 0.04819 0.04826 0.04866 0.04891 0.04999 0.05285 0.05540 0.05597 0.05635 0.05805 0.06046 0.07471 0.07990 0.08014 0.08339 0.08447 0.08458 0.08471 0.08655 0.09333 0.09495 0.09665 0.09872 0.11755 0.12197 0.12224 0.12276 0.12293 0.12307 0.12434 0.12980 0.15446 0.16000 0.16001 0.16122 0.18049 0.18387 0.21421 0.21879 0.21919 0.21994 0.22347 0.23427 0.23568 0.24279 0.24889 0.27499 0.28493 0.29086 0.29173 0.29393 0.29446 0.29573 0.29759 0.30073 0.30734 0.31582 0.32162 0.33230 0.33499 0.33883 0.33956 0.33981 0.34003 0.34006 0.34030 0.34040 0.34049 0.34056 0.34060 0.34091 0.34106 0.34117 0.34136 0.34158 0.34204 0.34245 0.34257 0.34281 0.34291 0.34375 0.34903 0.35060 0.37149 0.59236 0.87464 RFO step: Lambda=-6.56546661D-09. 1 2 3 0.00251789 0.00000265 0.00000000 0.00000117 0.00000019 0.00000019 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.39942 2.92307 2.91422 2.09104 2.09544 2.88877 2.09988 2.08925 2.91738 2.09072 2.09501 2.85215 2.59071 2.92154 2.94903 2.09485 2.09659 2.89733 2.10017 2.08766 2.92091 2.09376 2.09832 2.84900 2.08894 2.09970 2.92058 2.09841 2.09845 2.07885 2.92131 2.09773 2.09808 2.91792 2.09637 2.09640 2.09101 2.08940 2.09089 1.92707 1.90865 1.91998 1.93048 1.90847 1.86833 1.98369 1.88510 1.91781 1.89588 1.92343 1.85277 1.92325 1.93301 1.90867 1.91311 1.92002 1.86498 2.08497 2.16202 2.03605 1.99895 1.90943 1.90159 1.90341 1.88430 1.86114 2.00522 1.90136 1.96350 1.85020 1.88151 1.85277 1.96661 1.91894 1.90786 1.90219 1.90786 1.85713 1.98008 1.90554 1.87963 1.94272 1.88931 1.86168 1.97746 1.90650 1.90830 1.90573 1.90759 1.85421 2.12739 2.08103 2.07395 2.22809 2.01835 2.03675 1.97712 1.90777 1.90920 1.90587 1.90623 1.85358 1.97201 1.90545 1.90439 1.91232 1.91153 1.85442 1.93737 1.94703 1.93648 1.88129 1.87742 1.88146 0.90252 -1.20237 3.06697 3.03052 0.92563 -1.08821 -1.20544 2.97285 0.95901 -1.09402 3.06936 1.01855 3.07409 0.95428 -1.09653 1.02080 -1.09901 3.13337 -0.47972 2.68111 1.61909 -1.50326 -2.64112 0.51971 0.85462 -1.21757 3.01620 2.98622 0.91404 -1.13538 -1.25115 2.95985 0.91043 -2.94080 0.24466 0.18292 -2.91481 -0.01531 3.12356 -3.13817 0.00071 -3.04761 1.10996 -0.92264 1.09285 -1.03277 -3.06537 -0.93563 -3.06125 1.18934 -1.06917 3.03637 1.02141 1.07681 -1.10084 -3.11580 3.09253 0.91488 -1.10008 2.75065 -0.43362 -1.43193 1.66698 0.54621 -2.63806 -3.11418 -0.98560 1.03670 -0.97911 1.14948 -3.11141 1.04403 -3.11057 -1.08827 -2.01690 1.12744 0.14056 -2.99829 2.18123 -0.95762 -3.13806 1.01566 -1.00709 1.01611 -1.11336 -3.13611 -1.00536 -3.13483 1.12561 -3.13126 1.01935 -1.00044 -1.00074 -3.13332 1.13008 1.01931 -1.11328 -3.13307 -1.04585 3.13883 1.04073 1.08287 -1.01563 -3.11373 3.11053 1.01203 -1.08608 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00002 0.00003 -0.00019 -0.00022 -0.00018 -0.00018 -0.00020 -0.00017 -0.00018 -0.00021 -0.00017 0.00053 0.00061 0.00057 0.00065 0.00051 0.00059 -0.00023 -0.00020 -0.00021 -0.00021 -0.00018 -0.00019 -0.00022 -0.00019 -0.00020 -0.00102 -0.00087 -0.00097 -0.00083 -0.00100 -0.00085 -0.00005 -0.00007 -0.00007 -0.00009 -0.00010 -0.00010 -0.00008 -0.00010 -0.00009 -0.00011 -0.00011 -0.00010 -0.00009 -0.00008 -0.00007 -0.00010 -0.00010 -0.00009 -0.00014 -0.00015 -0.00015 -0.00015 -0.00015 -0.00015 -0.00015 -0.00016 -0.00016 -0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00006 0.00000 0.00003 -0.00012 0.00001 0.00001 0.00009 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00007 0.00001 -0.00003 0.00000 0.00006 0.00002 -0.00007 0.00001 0.00005 0.00006 -0.00003 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00005 0.00000 0.00004 -0.00004 -0.00002 0.00003 -0.00004 0.00004 0.00001 -0.00002 0.00013 0.00005 0.00002 -0.00009 -0.00008 -0.00006 0.00000 0.00005 -0.00001 -0.00002 -0.00002 -0.00001 0.00010 0.00009 -0.00002 -0.00006 -0.00009 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00008 0.00008 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00041 0.00037 0.00035 0.00038 0.00033 0.00032 0.00039 0.00035 0.00034 -0.00019 -0.00019 -0.00014 -0.00016 -0.00016 -0.00011 -0.00022 -0.00023 -0.00017 0.00017 0.00019 0.00018 0.00020 0.00019 0.00021 -0.00060 -0.00061 -0.00058 -0.00058 -0.00059 -0.00056 -0.00064 -0.00064 -0.00062 -0.00083 -0.00096 -0.00085 -0.00098 0.00024 -0.00006 0.00026 -0.00004 0.00002 0.00000 -0.00001 -0.00005 -0.00006 -0.00008 -0.00002 -0.00003 -0.00004 -0.00046 -0.00052 -0.00052 -0.00041 -0.00047 -0.00047 -0.00040 -0.00046 -0.00046 0.00104 0.00116 0.00112 0.00124 0.00098 0.00110 -0.00054 -0.00051 -0.00053 -0.00049 -0.00046 -0.00047 -0.00052 -0.00048 -0.00050 -0.00224 -0.00194 -0.00209 -0.00179 -0.00222 -0.00192 0.00000 -0.00002 -0.00001 -0.00003 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00017 -0.00017 -0.00016 -0.00014 -0.00015 -0.00013 -0.00016 -0.00016 -0.00014 -0.00014 -0.00015 -0.00016 -0.00015 -0.00016 -0.00016 -0.00015 -0.00016 -0.00017 2.39940 2.92306 2.91418 2.09104 2.09544 2.88877 2.09988 2.08925 2.91736 2.09073 2.09502 2.85221 2.59071 2.92158 2.94891 2.09486 2.09660 2.89742 2.10018 2.08767 2.92092 2.09376 2.09833 2.84903 2.08895 2.09974 2.92058 2.09841 2.09846 2.07885 2.92132 2.09774 2.09809 2.91792 2.09638 2.09640 2.09101 2.08940 2.09090 1.92701 1.90867 1.91996 1.93049 1.90853 1.86835 1.98362 1.88510 1.91786 1.89595 1.92341 1.85276 1.92326 1.93302 1.90867 1.91310 1.92005 1.86492 2.08497 2.16206 2.03601 1.99893 1.90945 1.90155 1.90345 1.88431 1.86112 2.00536 1.90141 1.96352 1.85011 1.88143 1.85272 1.96661 1.91900 1.90785 1.90218 1.90784 1.85712 1.98018 1.90563 1.87961 1.94266 1.88922 1.86165 1.97747 1.90650 1.90828 1.90574 1.90759 1.85420 2.12739 2.08095 2.07403 2.22810 2.01832 2.03676 1.97712 1.90779 1.90919 1.90587 1.90623 1.85356 1.97202 1.90543 1.90439 1.91232 1.91154 1.85441 1.93736 1.94703 1.93647 1.88130 1.87742 1.88146 0.90293 -1.20201 3.06732 3.03090 0.92597 -1.08789 -1.20505 2.97321 0.95935 -1.09421 3.06917 1.01841 3.07393 0.95412 -1.09664 1.02057 -1.09924 3.13319 -0.47955 2.68130 1.61927 -1.50306 -2.64093 0.51992 0.85402 -1.21818 3.01561 2.98564 0.91345 -1.13594 -1.25179 2.95921 0.90981 -2.94163 0.24370 0.18207 -2.91578 -0.01507 3.12350 -3.13790 0.00067 -3.04760 1.10996 -0.92266 1.09280 -1.03283 -3.06544 -0.93565 -3.06128 1.18929 -1.06963 3.03585 1.02089 1.07640 -1.10131 -3.11627 3.09213 0.91442 -1.10054 2.75169 -0.43246 -1.43081 1.66822 0.54718 -2.63696 -3.11473 -0.98610 1.03617 -0.97960 1.14902 -3.11189 1.04351 -3.11105 -1.08877 -2.01914 1.12550 0.13847 -3.00007 2.17901 -0.95953 -3.13806 1.01564 -1.00710 1.01607 -1.11341 -3.13615 -1.00539 -3.13487 1.12557 -3.13143 1.01917 -1.00060 -1.00088 -3.13346 1.12995 1.01915 -1.11344 -3.13321 -1.04600 3.13868 1.04057 1.08272 -1.01578 -3.11389 3.11038 1.01187 -1.08624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.008637 0.002517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.448005e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 13 13 13 14 14 14 15 15 15 11 3 4 16 17 5 18 19 7 20 21 11 12 8 9 22 23 11 24 25 10 26 27 12 28 29 13 30 31 32 14 33 34 15 35 36 37 38 39 1.2697 1.5468 1.5421 1.1065 1.1089 1.5287 1.1112 1.1056 1.5438 1.1064 1.1086 1.5093 1.3709 1.546 1.5606 1.1085 1.1095 1.5332 1.1114 1.1047 1.5457 1.108 1.1104 1.5076 1.1054 1.1111 1.5455 1.1104 1.1105 1.1001 1.5459 1.1101 1.1103 1.5441 1.1094 1.1094 1.1065 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 16 2 2 2 5 5 18 2 2 2 7 7 20 3 3 11 8 8 8 9 9 22 4 4 4 11 11 24 6 6 6 10 10 26 6 6 6 12 12 28 8 8 8 13 13 30 1 1 5 5 5 9 10 10 10 14 14 33 13 13 13 15 15 35 14 14 14 37 37 38 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 16 17 16 17 17 5 18 19 18 19 19 7 20 21 20 21 21 11 12 12 9 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 5 7 7 9 32 32 14 33 34 33 34 34 15 35 36 35 36 36 37 38 39 38 39 39 110.4131 109.3577 110.0069 110.6085 109.3474 107.0474 113.657 108.008 109.8826 108.6261 110.2046 106.156 110.194 110.7531 109.3587 109.6132 110.009 106.8554 119.4597 123.8747 116.657 114.5312 109.4022 108.9533 109.0572 107.9623 106.6356 114.8908 108.9397 112.5001 106.0089 107.8027 106.156 112.6785 109.9474 109.3125 108.9877 109.3123 106.4057 113.4503 109.1792 107.6946 111.3096 108.2493 106.6664 113.3001 109.2342 109.3378 109.1901 109.2971 106.2383 121.8902 119.2345 118.8283 127.6599 115.6428 116.6971 113.2804 109.307 109.3892 109.1985 109.2191 106.202 112.988 109.174 109.1135 109.5678 109.5227 106.2503 111.0031 111.5564 110.9519 107.7898 107.5681 107.7995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 16 16 16 17 17 17 3 3 3 16 16 16 17 17 17 2 2 18 18 19 19 2 2 2 20 20 20 21 21 21 3 3 12 12 3 3 11 11 9 9 9 22 22 22 23 23 23 8 8 8 22 22 22 23 23 23 4 4 24 24 25 25 6 6 6 26 26 26 27 27 27 6 6 28 28 29 29 8 8 8 30 30 30 31 31 31 10 10 10 33 33 33 34 34 34 13 13 13 35 35 35 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 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 5 18 19 5 18 19 5 18 19 7 20 21 7 20 21 7 20 21 11 12 11 12 11 12 11 24 25 11 24 25 11 24 25 1 7 1 7 9 32 9 32 10 26 27 10 26 27 10 26 27 12 28 29 12 28 29 12 28 29 1 5 1 5 1 5 13 30 31 13 30 31 13 30 31 5 32 5 32 5 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 37 38 39 37 38 39 37 38 51.7106 -68.8908 175.7244 173.6362 53.0348 -62.3501 -69.0666 170.332 54.9472 -62.6827 175.8613 58.3585 176.1323 54.6763 -62.8265 58.4874 -62.9685 179.5287 -27.4858 153.6163 92.7672 -86.1307 -151.3249 29.7772 48.9661 -69.7616 172.8153 171.098 52.3704 -65.0527 -71.6856 169.5868 52.1637 -168.4953 14.0178 10.4808 -167.006 -0.8774 178.9667 -179.8036 0.0405 -174.6152 63.5958 -52.8635 62.6156 -59.1733 -175.6327 -53.6076 -175.3966 68.1441 -61.2589 173.971 58.5223 61.6966 -63.0736 -178.5223 177.1891 52.4189 -63.0298 157.6005 -24.8447 -82.0436 95.5111 31.2955 -151.1498 -178.4295 -56.4705 59.3985 -56.0989 65.8601 -178.2708 59.8187 -178.2223 -62.3533 -115.56 64.5973 8.0535 -171.7891 124.9752 -54.8674 -179.7977 58.1931 -57.7021 58.2186 -63.7906 -179.6858 -57.6031 -179.6124 64.4925 -179.4077 58.4044 -57.321 -57.3379 -179.5258 64.7488 58.4019 -63.786 -179.5114 -59.9228 179.842 59.6293 62.0441 -58.1911 -178.4037 178.2203 57.9851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,10,8,6,9,2,4,12,3,7,5,11,1/CRV:10.3,13.3,14.3,15.1/rA:39O1CCCC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s6;s6;s8;s1s5s7;s5s9;s10;s13;s14;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.152725 0.000000 3.642795 1.526803 0.000000 3.608768 1.525493 2.511682 0.000000 2.379717 2.505464 1.498615 2.919038 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0.51940 0.26058 0.51756 0.27465 0.51580 0.25883 0.52048 0.25308 0.51921 0.26055 0.51790 0.27048 0.51877 0.27496 0.51951 0.27550 0.51231 0.24846 0.51385 0.24099 0.52026 0.26178 0.51889 0.29017 0.51944 0.25384 0.51645 0.26864 0.51900 0.28426 0.51896 0.28891 0.51852 0.20342 0.51877 0.28420 0.51881 0.28797 0.51962 0.27980 0.51965 0.27903 0.51566 0.27231 0.51635 0.26632 0.51567 0.27196 0.8906 1.3394 -3.2968 3.6682 -93.9635 -92.3434 -100.6878 -1.1796 11.3552 4.7259 1.7014 3.3215 -5.0229 -1.1796 11.3552 4.7259 -69.3516 2.2535 -2.8642 -17.1875 13.1366 -28.6983 6.7454 9.7085 -1.5762 -8.3576 -7031.8779 -897.3653 -742.4453 88.2349 30.7897 47.7556 4.1209 25.6803 23.6821 -1327.5152 -1352.9374 -280.8549 43.6757 4.7014 -13.1207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,10,8,6,9,2,4,12,3,7,5,11,1/CRV:10.3,13.3,14.3,15.1/rA:39O1CCCC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s6;s6;s8;s1s5s7;s5s9;s10;s13;s14;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.233280 0.000000 3.787088 1.546821 0.000000 3.730312 1.542139 2.536699 0.000000 2.432070 2.574319 1.528671 2.970059 0.000000 5.132461 5.459158 4.221463 6.426715 3.656106 0.000000 2.421652 2.530855 3.018118 1.543811 2.619215 6.078911 0.000000 5.158340 6.502623 5.327558 7.248021 4.389420 1.546014 6.591682 0.000000 4.303265 4.586289 3.145080 5.423517 2.584190 1.560560 5.188700 2.613219 0.000000 6.483661 7.638764 6.579943 8.483181 5.752693 2.573321 7.825222 1.545678 3.983038 0.000000 1.269717 2.965205 2.623782 2.593556 1.509294 4.844090 1.533202 5.237519 3.908950 6.566286 0.000000 2.806883 3.831556 2.559794 4.340084 1.370945 2.565317 3.835753 3.142267 1.507627 4.598259 2.452368 0.000000 6.992289 8.793315 7.775206 9.470118 6.753065 3.959459 8.614504 2.582153 5.194252 1.545505 7.324309 5.577056 0.000000 8.427375 10.004511 9.058362 10.762082 8.131319 5.155228 9.935039 3.965443 6.533180 2.582040 8.719478 7.003742 1.545893 0.000000 9.183234 11.203172 10.281405 11.830153 9.226404 6.498834 10.866963 5.158661 7.770534 3.960826 9.644398 8.096214 2.576520 1.544096 0.000000 5.291221 1.106529 2.179847 2.191768 3.513075 6.104490 3.498643 7.290482 5.222780 8.384537 4.022860 4.693172 9.626910 10.794747 12.056207 0.000000 4.414490 1.108858 2.189949 2.177336 2.907448 5.346593 2.752216 6.325065 4.772529 7.300840 3.218746 4.030796 8.434126 9.546608 10.743078 1.781399 0.000000 4.214704 2.165686 1.111208 2.828744 2.157939 4.786725 3.515262 5.916921 3.476830 7.253007 3.140796 3.041883 8.448397 9.780202 10.996530 2.444267 3.086257 0.000000 4.580072 2.185904 1.105581 3.495966 2.174065 3.656324 3.985487 4.964495 2.802828 6.081399 3.497621 2.734179 7.406387 8.595007 9.912978 2.530943 2.494467 1.772224 0.000000 4.573823 2.193478 3.504682 1.106359 4.021746 7.374681 2.180375 8.195348 6.458120 9.359305 3.527103 5.386321 10.333914 11.573288 12.629835 2.510632 2.545214 3.801999 4.350510 0.000000 3.984536 2.177313 2.757348 1.108630 3.247041 6.784751 2.187159 7.635552 5.585255 8.971792 2.950578 4.560417 9.966341 11.323508 12.388446 2.542270 3.092223 2.596357 3.787957 1.778870 0.000000 5.180429 5.003924 3.999021 6.079892 3.599055 1.108548 5.783953 2.181214 2.189504 2.838428 4.741677 2.828338 4.261608 5.304368 6.694976 5.634801 4.697561 4.761327 3.342550 6.928468 6.592706 0.000000 6.174817 6.152337 4.873965 7.237795 4.543159 1.109468 7.038113 2.176074 2.175812 2.760587 5.836076 3.493729 4.223055 5.232385 6.650378 6.655410 6.078996 5.316843 4.146874 8.181403 7.536248 1.778762 0.000000 2.844615 2.843511 3.532522 2.175372 3.122930 6.178064 1.111364 6.614825 5.544556 7.691668 2.127367 4.223141 8.434558 9.657478 10.566241 3.817496 2.613189 4.258886 4.316173 2.456235 3.091964 5.719532 7.171642 0.000000 2.558859 3.508905 3.975867 2.215663 3.470509 6.956001 1.104743 7.335938 6.006213 8.604060 2.146366 4.584304 9.270772 10.624349 11.453414 4.372310 3.803082 4.287253 5.000577 2.587770 2.515123 6.744339 7.938181 1.771681 0.000000 4.337824 6.173768 5.138026 6.742766 3.991432 2.187810 5.901055 1.107969 2.898277 2.175116 4.561167 2.855160 2.791296 4.239394 5.254343 7.073511 5.943984 5.812531 4.966224 7.654267 7.193127 2.513237 3.095600 5.853666 6.576439 0.000000 5.376374 7.070560 5.769233 7.718844 4.766977 2.181416 7.045480 1.110381 2.806583 2.181119 5.590378 3.412711 2.826491 4.262994 5.294592 7.850167 7.038443 6.186336 5.485083 8.727031 7.969413 3.095411 2.559236 7.207061 7.696807 1.776368 0.000000 4.886529 4.186728 2.726356 5.217177 2.751524 2.188779 5.303995 3.545584 1.105420 4.753636 4.236647 2.169371 6.091073 7.334294 8.653312 4.618149 4.468864 2.927540 2.141808 6.216281 5.321305 2.534055 2.448268 5.709570 6.190839 3.907455 3.790494 0.000000 4.682999 5.439877 3.931239 6.136957 3.295089 2.173470 5.861801 2.827769 1.111113 4.228740 4.487091 2.134633 5.288341 6.671580 7.823031 6.046966 5.750668 4.009721 3.701919 7.214116 6.139630 3.089427 2.498107 6.334720 6.556936 3.237339 2.567199 1.777932 0.000000 6.593123 7.359039 6.472205 8.276408 5.763118 2.787430 7.662530 2.180143 4.280296 1.110430 6.554182 4.790638 2.179418 2.811680 4.246923 8.079507 6.878021 7.266717 5.915538 9.065897 8.879191 2.598557 3.043572 7.394197 8.504218 2.541718 3.096146 4.923626 4.773600 0.000000 7.316957 8.153149 7.010964 9.109131 6.341696 2.812191 8.586394 2.181502 4.242303 1.110452 7.316039 5.155628 2.180823 2.808554 4.251730 8.799454 7.870265 7.596356 6.391180 10.008721 9.538719 3.199303 2.540207 8.516583 9.404522 3.092023 2.525508 4.864324 4.364276 1.776450 0.000000 2.369760 4.636684 3.520838 4.890447 2.096423 2.947535 4.059688 2.950776 2.230103 4.418778 2.549297 1.100078 5.120169 6.611736 7.545796 5.588821 4.763346 3.981747 3.801682 5.906963 5.122315 3.315083 3.947745 4.386004 4.628891 2.389761 3.090621 3.131644 2.531284 4.724765 5.116521 0.000000 6.406511 8.533953 7.631032 9.072657 6.490046 4.243605 8.084512 2.813413 5.336994 2.180669 6.847070 5.413600 1.110074 2.179603 2.798418 9.443295 8.130811 8.362252 7.390382 9.891861 9.617193 4.425770 4.755779 7.835743 8.670877 2.565252 3.162068 6.298526 5.518126 2.532596 3.096456 4.817273 0.000000 7.141816 9.224811 8.090040 9.834064 7.004301 4.258895 8.959728 2.810939 5.303484 2.181870 7.573634 5.734144 1.110257 2.180007 2.807176 10.064192 8.983737 8.646882 7.774728 10.758713 10.224613 4.803373 4.451442 8.897936 9.549310 3.105644 2.599772 6.250491 5.163988 3.096371 2.540304 5.195273 1.775588 0.000000 9.081904 10.405039 9.377482 11.263327 8.558079 5.279676 10.545395 4.252659 6.693749 2.812561 9.296471 7.380590 2.178749 1.109351 2.182270 11.123124 9.992450 10.037871 8.819312 12.106421 11.778071 5.509580 5.121228 10.327980 11.281865 4.773796 4.444728 7.407011 6.755607 3.141336 2.582243 7.094600 3.093651 2.530898 0.000000 8.513835 9.789629 8.976363 10.598713 8.136401 5.258102 9.808123 4.248119 6.712581 2.803129 8.710645 7.128604 2.177974 1.109365 2.181698 10.555553 9.224788 9.785801 8.472848 11.336644 11.248663 5.173062 5.377148 9.423819 10.545432 4.437351 4.791266 7.438383 7.023474 2.575391 3.120573 6.819035 2.536163 3.093459 1.774859 0.000000 9.340692 11.586998 10.565157 12.166123 9.456158 6.727622 11.184637 5.320463 7.888657 4.287945 9.878506 8.250333 2.844809 2.198491 1.106513 12.450048 11.219698 11.194594 10.233649 13.021251 12.641283 7.091699 6.837811 10.979457 11.721978 5.471343 5.222620 8.810004 7.785122 4.815585 4.481853 7.642278 3.160175 2.622960 2.548285 3.108396 0.000000 10.212590 12.070584 11.184538 12.751404 10.189183 7.352267 11.816947 6.098763 8.696778 4.780625 10.634462 9.079755 3.540180 2.204828 1.105662 12.894008 11.559522 11.925470 10.759968 13.522429 13.345102 7.480016 7.419611 11.467220 12.430136 6.246823 6.281339 9.527923 8.779837 4.936064 4.939372 8.577325 3.815597 3.823350 2.531418 2.529432 1.787299 0.000000 8.782531 11.031375 10.205605 11.546679 9.070763 6.707897 10.484905 5.313906 7.901729 4.279420 9.322601 8.021091 2.841708 2.197798 1.106453 11.939749 10.534830 10.964651 9.931972 12.301406 12.143312 6.829451 7.030274 10.125289 11.007368 5.175428 5.519263 8.833683 8.016973 4.462928 4.812248 7.382220 2.610186 3.169594 3.108330 2.548017 1.785411 1.787362 0.000000 1.1957298 0.1664120 0.1562226 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= 192 192 192 192 192 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8164 LenP2D= 25977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.26D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 189 189 189 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -621.806131288285 -621.962896214555 -0.156764926270 -622.155428736034 -0.192532521479 -621.437164302565 0.718264433470 -622.147739979566 -0.710575677001 -622.232751384939 -0.085011405374 -622.233021431133 -0.000270046194 -622.233112710076 -0.000091278943 -622.233120287585 -0.000007577508 -622.233276510012 -0.000156222427 -622.233276806994 -0.000000296983 -622.233276729214 0.000000077780 -622.233276862306 -0.000000133092 -622.233276871681 -0.000000009375 -622.233276871875 -0.000000000194 -622.233276871952 -0.000000000077 -622.233276871961 -0.000000000009 -622.233276872 17 6.198181356505e+02 -3.386500438824e+03 1.174159618213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.50384859e-01 5.26952306e-01 -1.29706211e+00 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 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 -0.002074472 -0.014724888 0.051550132 -0.006189716 -0.000928232 -0.003580385 0.001107296 0.003455323 -0.007755799 0.000040405 -0.000674122 -0.008669443 -0.013020042 -0.008062215 -0.006590154 0.006433273 0.001901486 -0.003826886 -0.011004953 -0.000821496 0.003226604 -0.005365884 0.002391583 -0.002000564 0.000134282 0.001738256 0.007783687 -0.004558846 -0.001359108 0.008127142 0.005838977 0.007727048 -0.036699005 0.016929497 0.013969787 0.009584961 0.000703040 0.005118580 -0.009899848 -0.000011901 -0.002827021 0.005073644 0.005970732 -0.002188432 -0.002514961 -0.002108896 0.003622831 -0.006069498 0.006010401 -0.003195576 -0.002172331 -0.007564071 0.004581557 0.000328187 0.005727508 0.005956142 0.002050363 -0.003486344 -0.004577765 -0.004783599 -0.005992109 0.003185288 0.002001624 -0.003184910 -0.002958608 -0.006495222 0.004150303 0.006684843 -0.002840092 0.006140229 -0.004574449 -0.003089781 -0.000755199 -0.006398926 0.004818668 -0.003240848 -0.006587150 0.002649497 0.002546654 0.002436363 0.007594002 -0.004623737 0.002644623 -0.004866756 0.004975628 0.002526954 0.006238108 -0.001783244 -0.002643766 -0.007508351 0.003807465 0.006850241 -0.002630572 -0.001258865 -0.006129909 0.005130859 -0.003020394 -0.006883154 0.002292396 0.001960824 0.002442878 0.007197119 0.001627081 0.007509669 -0.002669774 -0.002893642 -0.001660835 -0.007387610 0.002501747 0.001940643 0.006589685 0.007479857 -0.002704492 -0.002458924 -0.001947127 -0.006783951 0.002272876 0.051550132 0.007991607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -622.245313274991 -622.245392792681 -0.000079517691 -622.245392494885 0.000000297796 -622.245448767643 -0.000056272758 -622.245445701045 0.000003066598 -622.245449235733 -0.000003534687 -622.245449275358 -0.000000039625 -622.245449286035 -0.000000010677 -622.245449286984 -0.000000000948 -622.245449287021 -0.000000000037 -622.245449287024 -0.000000000003 -622.245449287 11 6.188253576714e+02 -3.335894607123e+03 1.149537315680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.737616 -9.975435 -9.909764 -9.906983 -9.903051 -9.902196 -9.899356 -9.899266 -9.897969 -9.896249 -9.887221 -9.885742 -9.885612 -9.883349 -9.876755 -0.931893 -0.757351 -0.733686 -0.715906 -0.692524 -0.665484 -0.653989 -0.615497 -0.589426 -0.555056 -0.531683 -0.523940 -0.509311 -0.500521 -0.449630 -0.426482 -0.421246 -0.411422 -0.399296 -0.387065 -0.386781 -0.379182 -0.375391 -0.363573 -0.360166 -0.351395 -0.341808 -0.336216 -0.330445 -0.324422 -0.309665 -0.301481 -0.297952 -0.294605 -0.291669 -0.286672 -0.281435 -0.277913 -0.272019 -0.270057 -0.262788 -0.215746 -0.187357 -0.083588 0.019599 0.079057 0.090508 0.092229 0.095497 0.101925 0.107709 0.110675 0.118560 0.126826 0.127789 0.134564 0.142791 0.143963 0.148789 0.155447 0.156105 0.158304 0.167186 0.169805 0.176124 0.181252 0.185844 0.188803 0.192952 0.194317 0.195967 0.199018 0.202836 0.214277 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29.117139 15.956435 15.954580 15.954790 15.957053 15.957068 15.958854 15.957733 15.955784 15.958468 15.958096 15.958074 15.958983 15.958288 15.957730 2.610003 1.425328 1.333492 1.371817 1.411650 1.446478 1.519957 1.473241 1.418316 1.427658 1.433311 1.336059 1.178886 1.338481 1.122547 0.872718 1.163294 1.028001 1.134662 1.057206 1.205759 1.049324 1.117339 1.098034 1.142515 1.288316 1.790378 1.230718 1.122807 1.253929 1.187458 1.362684 1.146678 1.238428 1.311520 1.368512 1.218595 1.144955 1.227150 1.113619 1.445531 1.427023 2.299225 1.706508 1.675991 1.075744 1.024837 1.027885 1.079630 1.096761 1.089159 1.018004 1.089981 1.076924 1.092390 1.006042 1.191008 1.070871 1.336976 1.152439 0.966327 1.047636 1.129406 1.240142 1.119269 0.918158 1.187396 1.284379 1.585179 1.306400 1.172680 1.256835 1.419587 1.271878 1.317239 1.423766 1.538810 1.277790 1.527198 1.372186 1.308357 1.407349 1.360164 1.324696 1.307506 1.478811 1.293178 1.453398 1.229778 1.333146 1.501534 1.473564 1.511967 2.033554 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38 39 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 -0.189426 -0.423520 -0.571782 -0.410019 0.367003 -0.383211 -0.510057 -0.378545 -0.512516 -0.379145 0.006743 -0.339787 -0.361684 -0.369888 -0.702569 0.220012 0.207783 0.225366 0.226435 0.220234 0.211619 0.206267 0.204993 0.239231 0.245157 0.217960 0.190940 0.226723 0.214913 0.196741 0.192124 0.278057 0.197026 0.193214 0.200581 0.201315 0.212024 0.217325 0.212362 0.00000 -9.90220 -9.89936 -9.89927 -9.89797 -9.89625 -9.88722 -9.88574 -9.88561 -9.88335 -9.87675 -0.93189 -0.75735 -0.73369 -0.71591 -0.69252 -0.66548 -0.65399 -0.61550 -0.58943 -0.55506 -0.53168 -0.52394 -0.50931 -0.50052 -0.44963 -0.42648 -0.42125 -0.41142 -0.39930 -0.38706 -0.38678 -0.37918 -0.37539 -0.36357 -0.36017 -0.35139 -0.34181 -0.33622 -0.33044 -0.32442 -0.30966 -0.30148 -0.29795 -0.29460 -0.29167 -0.28667 -0.28144 -0.27791 -0.27202 -0.27006 -0.26279 -0.21575 -0.18736 -0.08359 0.01960 0.07906 0.09051 0.09223 0.09550 0.10193 0.10771 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73762 -9.97544 -9.90976 -9.90698 -9.90305 -9.90220 -9.89936 -9.89927 -9.89797 -9.89625 -9.88722 -9.88574 -9.88561 -9.88335 -9.87675 -0.93189 -0.75735 -0.73369 -0.71591 -0.69252 -0.66548 -0.65399 -0.61550 -0.58943 -0.55506 -0.53168 -0.52394 -0.50931 -0.50052 -0.44963 -0.42648 -0.42125 -0.41142 -0.39930 -0.38706 -0.38678 -0.37918 -0.37539 -0.36357 -0.36017 -0.35139 -0.34181 -0.33622 -0.33044 -0.32442 -0.30966 -0.30148 -0.29795 -0.29460 -0.29167 -0.28667 -0.28144 -0.27791 -0.27202 -0.27006 -0.26279 -0.21575 -0.18736 -0.08359 0.01960 0.07906 0.09051 0.09223 0.09550 0.10193 0.10771 0.11067 0.11856 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13253 0.85916 0.97476 0.86678 1.16069 1.18396 1.02181 0.38064 0.36671 0.28514 1.17429 0.81426 0.72207 0.63380 0.88329 0.89089 0.88172 0.13194 0.13621 0.14253 1.17425 0.81418 0.72045 0.67072 0.89872 0.89180 0.88523 0.16648 0.17004 0.14387 1.17429 0.81429 0.72231 0.62891 0.88506 0.87901 0.89442 0.14393 0.10064 0.15238 1.17442 0.81388 0.75113 0.43668 0.89248 0.85702 0.82752 -0.05815 -0.05525 0.05536 1.17433 0.81422 0.72473 0.62506 0.85298 0.90415 0.88583 0.05474 0.15977 0.17183 1.17426 0.81416 0.72528 0.64416 0.87347 0.89398 0.91315 0.12802 0.15309 0.17687 1.17430 0.81424 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0.27822 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 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 -0.232181 -0.411000 -0.535734 -0.395230 0.304912 -0.367633 -0.496446 -0.380414 -0.502018 -0.366609 0.017524 -0.267482 -0.353477 -0.354617 -0.695873 0.211590 0.201580 0.216420 0.215775 0.212406 0.204794 0.205423 0.200378 0.229307 0.248207 0.216982 0.188012 0.219545 0.210740 0.189102 0.185531 0.278650 0.190313 0.187630 0.193843 0.194330 0.209974 0.214799 0.210948 0.00000 -1.34674032e-01 9.69958778e-01 -1.00192333e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3423 2.4654 -2.5466 3.5610 -86.2986 -96.0515 -97.2707 -1.7627 6.8216 5.6399 6.9083 -2.8446 -4.0637 -1.7627 6.8216 5.6399 -106.9295 25.1428 25.9200 -16.5349 7.9322 -5.1970 -13.3045 12.4033 -0.9213 -7.6666 -8180.0555 -915.8905 -521.2747 56.1298 -217.3105 -16.1014 95.3279 -214.2622 91.3649 -1528.5696 -1477.2097 -250.2903 60.0874 -54.1221 -14.9993 0 -622.2454493 2.742E-9 1.005E-5 5.1361566,-2.1148693,-3.0212873,-1.3105272,5.0717242,4.1931185 C01 [X(C14H24O1)] -0.134674 0.9699588 -1.0019233 @ -0.000002015 0.000013206 0.000004137 -0.000010642 -0.000026465 0.000006428 -0.000006652 -0.000001405 -0.000004169 0.000019009 0.000003778 0.000002623 0.000005223 0.000016721 -0.000004075 -0.000025094 0.000016363 -0.000001992 -0.000025950 0.000000772 0.000013950 0.000000500 0.000003109 -0.000002250 0.000036622 0.000009421 -0.000028655 -0.000000037 -0.000005088 0.000003379 0.000024155 -0.000023408 0.000021972 -0.000008016 -0.000015603 0.000005213 0.000001036 0.000012033 -0.000008860 0.000001694 -0.000003275 0.000004136 0.000002847 0.000011041 0.000001480 -0.000003304 -0.000014590 -0.000001716 0.000004723 -0.000015502 0.000003395 -0.000002405 -0.000004006 -0.000005631 0.000001513 -0.000006792 -0.000006186 -0.000005789 -0.000014602 0.000009306 -0.000007420 -0.000003845 0.000007307 -0.000001668 -0.000007843 -0.000010465 -0.000000583 -0.000000067 -0.000015105 0.000006549 -0.000008757 0.000009391 0.000006156 -0.000001935 0.000017842 -0.000001473 0.000002394 0.000001977 0.000001831 0.000008276 -0.000001661 -0.000011301 -0.000002945 -0.000013634 -0.000001248 0.000004288 -0.000004442 -0.000000982 -0.000004867 -0.000006891 -0.000001759 0.000006710 -0.000012498 -0.000001779 0.000003850 0.000005111 0.000001018 0.000002753 0.000006748 0.000001212 0.000011429 0.000001723 -0.000001022 0.000008507 -0.000007530 0.000000112 -0.000000927 -0.000003558 0.000002392 0.000015319 0.000003174 0.000002600 0.000005778 -0.000000025 -0.000000051 0.000006170 0.000010050 184.14919999999995 AuxInfo=1/0/N:15,14,13,10,8,6,9,2,4,12,3,7,5,11,1/CRV:10.3,13.3,14.3,15.1/rA:39O1CCCC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s6;s6;s8;s1s5s7;s5s9;s10;s13;s14;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000166355 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,14,13,10,8,6,9,2,4,12,3,7,5,11,1/CRV:10.3,13.3,14.3,15.1/rA:39O1CCCC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s6;s6;s8;s1s5s7;s5s9;s10;s13;s14;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5779.inp" -scrdir="/scratch/" chk=000166355-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 000166355 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000278 0.000076 0.095158 0.027690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.550122e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 945.2864866820 198 456 198 58 58 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 39 39 39 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,10,8,6,9,2,4,12,3,7,5,11,1/CRV:10.3,13.3,14.3,15.1/rA:39O1CCCC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s6;s6;s8;s1s5s7;s5s9;s10;s13;s14;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.233279 0.000000 3.787087 1.546821 0.000000 3.730311 1.542139 2.536700 0.000000 2.432071 2.574318 1.528670 2.970059 0.000000 5.132461 5.459158 4.221463 6.426715 3.656106 0.000000 2.421651 2.530855 3.018118 1.543811 2.619215 6.078911 0.000000 5.158341 6.502623 5.327557 7.248021 4.389420 1.546014 6.591682 0.000000 4.303265 4.586289 3.145080 5.423518 2.584190 1.560559 5.188700 2.613218 0.000000 6.483661 7.638763 6.579942 8.483181 5.752693 2.573321 7.825221 1.545678 3.983037 0.000000 1.269717 2.965205 2.623781 2.593556 1.509294 4.844090 1.533202 5.237519 3.908950 6.566286 0.000000 2.806882 3.831556 2.559794 4.340084 1.370945 2.565318 3.835752 3.142267 1.507628 4.598259 2.452368 0.000000 6.992289 8.793315 7.775206 9.470118 6.753065 3.959460 8.614503 2.582154 5.194252 1.545505 7.324309 5.577057 0.000000 8.427375 10.004510 9.058362 10.762082 8.131319 5.155229 9.935039 3.965444 6.533179 2.582040 8.719478 7.003742 1.545893 0.000000 9.183234 11.203172 10.281405 11.830153 9.226405 6.498834 10.866963 5.158662 7.770534 3.960826 9.644398 8.096215 2.576520 1.544097 0.000000 5.291220 1.106529 2.179847 2.191769 3.513075 6.104489 3.498643 7.290482 5.222780 8.384537 4.022860 4.693172 9.626910 10.794747 12.056207 0.000000 4.414490 1.108858 2.189949 2.177337 2.907448 5.346593 2.752216 6.325065 4.772529 7.300839 3.218746 4.030796 8.434126 9.546607 10.743078 1.781400 0.000000 4.214704 2.165686 1.111208 2.828745 2.157938 4.786724 3.515262 5.916920 3.476830 7.253006 3.140795 3.041882 8.448396 9.780202 10.996530 2.444267 3.086257 0.000000 4.580072 2.185904 1.105581 3.495966 2.174065 3.656324 3.985487 4.964495 2.802828 6.081399 3.497621 2.734179 7.406388 8.595007 9.912979 2.530943 2.494467 1.772224 0.000000 4.573822 2.193478 3.504682 1.106359 4.021746 7.374681 2.180375 8.195348 6.458121 9.359304 3.527103 5.386321 10.333914 11.573288 12.629835 2.510632 2.545214 3.801999 4.350510 0.000000 3.984535 2.177314 2.757348 1.108631 3.247041 6.784751 2.187160 7.635552 5.585255 8.971791 2.950578 4.560417 9.966341 11.323508 12.388446 2.542270 3.092224 2.596357 3.787957 1.778871 0.000000 5.180430 5.003924 3.999021 6.079893 3.599056 1.108548 5.783954 2.181214 2.189504 2.838427 4.741677 2.828339 4.261608 5.304367 6.694976 5.634801 4.697561 4.761327 3.342550 6.928469 6.592706 0.000000 6.174817 6.152338 4.873965 7.237796 4.543159 1.109468 7.038114 2.176074 2.175812 2.760587 5.836077 3.493730 4.223056 5.232385 6.650378 6.655410 6.078996 5.316843 4.146874 8.181404 7.536249 1.778763 0.000000 2.844615 2.843510 3.532522 2.175371 3.122930 6.178064 1.111364 6.614825 5.544556 7.691668 2.127367 4.223140 8.434558 9.657477 10.566241 3.817495 2.613188 4.258885 4.316173 2.456235 3.091964 5.719532 7.171642 0.000000 2.558859 3.508904 3.975867 2.215662 3.470510 6.956001 1.104743 7.335938 6.006213 8.604060 2.146367 4.584304 9.270773 10.624349 11.453414 4.372310 3.803082 4.287253 5.000577 2.587770 2.515123 6.744340 7.938182 1.771681 0.000000 4.337824 6.173767 5.138026 6.742766 3.991432 2.187810 5.901054 1.107969 2.898277 2.175116 4.561167 2.855160 2.791296 4.239394 5.254343 7.073510 5.943984 5.812530 4.966224 7.654266 7.193127 2.513237 3.095601 5.853666 6.576439 0.000000 5.376375 7.070560 5.769233 7.718845 4.766978 2.181416 7.045480 1.110381 2.806582 2.181119 5.590378 3.412712 2.826491 4.262994 5.294593 7.850167 7.038443 6.186336 5.485084 8.727032 7.969413 3.095411 2.559236 7.207062 7.696808 1.776369 0.000000 4.886529 4.186727 2.726355 5.217177 2.751523 2.188779 5.303995 3.545584 1.105420 4.753636 4.236646 2.169372 6.091074 7.334294 8.653313 4.618148 4.468863 2.927539 2.141808 6.216281 5.321305 2.534056 2.448269 5.709569 6.190839 3.907455 3.790494 0.000000 4.682999 5.439877 3.931239 6.136957 3.295089 2.173470 5.861801 2.827768 1.111114 4.228740 4.487091 2.134634 5.288342 6.671581 7.823032 6.046966 5.750668 4.009720 3.701919 7.214116 6.139630 3.089428 2.498107 6.334720 6.556937 3.237339 2.567199 1.777933 0.000000 6.593124 7.359039 6.472205 8.276409 5.763118 2.787430 7.662530 2.180143 4.280295 1.110429 6.554182 4.790638 2.179418 2.811680 4.246923 8.079507 6.878021 7.266717 5.915538 9.065897 8.879192 2.598557 3.043572 7.394198 8.504218 2.541717 3.096147 4.923626 4.773600 0.000000 7.316957 8.153149 7.010964 9.109132 6.341697 2.812192 8.586394 2.181502 4.242303 1.110452 7.316039 5.155628 2.180823 2.808554 4.251730 8.799454 7.870265 7.596356 6.391181 10.008721 9.538720 3.199303 2.540207 8.516583 9.404522 3.092023 2.525509 4.864324 4.364277 1.776450 0.000000 2.369759 4.636683 3.520837 4.890446 2.096423 2.947535 4.059687 2.950776 2.230103 4.418778 2.549297 1.100077 5.120170 6.611737 7.545797 5.588821 4.763346 3.981747 3.801683 5.906963 5.122314 3.315084 3.947746 4.386004 4.628891 2.389761 3.090622 3.131644 2.531285 4.724765 5.116522 0.000000 6.406512 8.533953 7.631032 9.072657 6.490046 4.243605 8.084512 2.813413 5.336994 2.180669 6.847070 5.413601 1.110073 2.179602 2.798417 9.443296 8.130811 8.362251 7.390383 9.891862 9.617193 4.425770 4.755779 7.835743 8.670878 2.565252 3.162068 6.298527 5.518127 2.532595 3.096455 4.817274 0.000000 7.141817 9.224811 8.090040 9.834064 7.004302 4.258895 8.959728 2.810939 5.303484 2.181871 7.573634 5.734144 1.110257 2.180007 2.807176 10.064192 8.983737 8.646882 7.774729 10.758713 10.224613 4.803373 4.451442 8.897936 9.549311 3.105645 2.599773 6.250492 5.163988 3.096371 2.540304 5.195274 1.775588 0.000000 9.081904 10.405039 9.377481 11.263327 8.558079 5.279676 10.545395 4.252659 6.693748 2.812561 9.296471 7.380590 2.178749 1.109352 2.182270 11.123124 9.992450 10.037870 8.819312 12.106421 11.778071 5.509579 5.121228 10.327980 11.281865 4.773796 4.444728 7.407011 6.755606 3.141335 2.582242 7.094600 3.093651 2.530897 0.000000 8.513836 9.789629 8.976362 10.598713 8.136401 5.258102 9.808122 4.248119 6.712581 2.803129 8.710645 7.128604 2.177974 1.109365 2.181698 10.555553 9.224787 9.785801 8.472848 11.336644 11.248663 5.173061 5.377148 9.423819 10.545432 4.437351 4.791266 7.438383 7.023474 2.575391 3.120572 6.819035 2.536162 3.093459 1.774859 0.000000 9.340693 11.586998 10.565157 12.166123 9.456159 6.727622 11.184637 5.320463 7.888657 4.287945 9.878506 8.250334 2.844809 2.198491 1.106512 12.450048 11.219698 11.194594 10.233650 13.021252 12.641284 7.091699 6.837811 10.979458 11.721979 5.471343 5.222621 8.810005 7.785123 4.815585 4.481853 7.642279 3.160175 2.622960 2.548285 3.108396 0.000000 10.212590 12.070584 11.184538 12.751405 10.189183 7.352267 11.816947 6.098764 8.696777 4.780626 10.634462 9.079756 3.540180 2.204828 1.105662 12.894008 11.559521 11.925470 10.759968 13.522430 13.345103 7.480016 7.419611 11.467220 12.430137 6.246823 6.281339 9.527923 8.779838 4.936064 4.939372 8.577326 3.815596 3.823350 2.531419 2.529432 1.787299 0.000000 8.782531 11.031374 10.205604 11.546679 9.070763 6.707897 10.484904 5.313906 7.901728 4.279420 9.322601 8.021091 2.841708 2.197798 1.106453 11.939749 10.534830 10.964650 9.931972 12.301406 12.143312 6.829450 7.030274 10.125289 11.007368 5.175428 5.519264 8.833683 8.016973 4.462928 4.812248 7.382220 2.610185 3.169593 3.108331 2.548017 1.785411 1.787362 0.000000 C14H24O 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 0 184.14919999999995 AuxInfo=1/0/N:15,14,13,10,8,6,9,2,4,12,3,7,5,11,1/CRV:10.3,13.3,14.3,15.1/rA:39O1CCCC3CCCCCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s6;s6;s8;s1s5s7;s5s9;s10;s13;s14;s2;s2;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1957298 0.1664120 0.1562226 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= 9591 NPrTT= 47358 LenC2= 8164 LenP2D= 25977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.26D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 189 189 189 189 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -621.844893000261 -621.987527981071 -0.142634980810 -622.121421613520 -0.133893632448 -619.310936861730 2.810484751789 -621.890096734905 -2.579159873175 -622.228133407669 -0.338036672764 -622.241622778196 -0.013489370526 -622.244729859920 -0.003107081724 -622.245217973829 -0.000488113909 -622.245223468603 -0.000005494773 -622.245437525480 -0.000214056877 -622.245437778521 -0.000000253041 -622.245437667491 0.000000111030 -622.245437828778 -0.000000161288 -622.245437836821 -0.000000008043 -622.245437836915 -0.000000000095 -622.245437837024 -0.000000000109 -622.245437837048 -0.000000000023 -622.245437837 18 6.188253389286e+02 -3.335894553003e+03 1.149537289555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026106. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.12D-15 1.00D-09 XBig12= 2.15D+02 8.55D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.12D-15 1.00D-09 XBig12= 5.80D+01 2.66D+00. 117 vectors produced by pass 2 Test12= 8.12D-15 1.00D-09 XBig12= 8.11D-02 3.66D-02. 116 vectors produced by pass 3 Test12= 8.12D-15 1.00D-09 XBig12= 3.62D-05 5.51D-04. 49 vectors produced by pass 4 Test12= 8.12D-15 1.00D-09 XBig12= 1.33D-09 2.91D-06. 3 vectors produced by pass 5 Test12= 8.12D-15 1.00D-09 XBig12= 4.47D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 519 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.674 -7.836 146.850 -12.621 -1.546 122.430 272.812 -21.395 256.057 -28.400 -6.591 212.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2050.900S 2017-09-10T10:16:31.000+02:00 -18.73761 -9.97543 -9.90978 -9.90699 -9.90305 -9.90220 -9.89936 -9.89927 -9.89797 -9.89625 -9.88722 -9.88574 -9.88561 -9.88335 -9.87675 -0.93189 -0.75735 -0.73369 -0.71591 -0.69252 -0.66548 -0.65399 -0.61550 -0.58943 -0.55506 -0.53168 -0.52394 -0.50931 -0.50052 -0.44963 -0.42648 -0.42125 -0.41142 -0.39930 -0.38706 -0.38678 -0.37918 -0.37539 -0.36357 -0.36017 -0.35139 -0.34180 -0.33622 -0.33045 -0.32442 -0.30967 -0.30148 -0.29795 -0.29461 -0.29167 -0.28667 -0.28144 -0.27791 -0.27202 -0.27006 -0.26279 -0.21575 -0.18735 -0.08359 0.01960 0.07906 0.09051 0.09223 0.09549 0.10192 0.10771 0.11067 0.11856 0.12682 0.12779 0.13457 0.14279 0.14396 0.14878 0.15545 0.15610 0.15830 0.16718 0.16981 0.17612 0.18125 0.18585 0.18880 0.19295 0.19432 0.19597 0.19902 0.20284 0.21428 0.21989 0.22626 0.23034 0.23564 0.24273 0.24835 0.25297 0.26091 0.27483 0.27854 0.28188 0.28532 0.29647 0.30256 0.30734 0.31029 0.31341 0.31377 0.33027 0.33506 0.33800 0.34860 0.36084 0.36541 0.36874 0.37276 0.39097 0.39755 0.41216 0.41804 0.42072 0.42867 0.44585 0.44933 0.45107 0.47136 0.48487 0.49304 0.50020 0.50977 0.51584 0.52427 0.53289 0.55339 0.56154 0.56919 0.58374 0.61220 0.62188 0.70200 0.71985 0.72419 0.77791 0.79314 0.82476 0.84512 0.85396 0.86863 0.89619 0.91777 0.93694 0.94727 0.96724 0.98189 0.98654 0.99739 1.00312 1.00498 1.02362 1.06663 1.07139 1.08231 1.08704 1.09933 1.10682 1.11000 1.12089 1.13019 1.14866 1.15829 1.16419 1.16641 1.17105 1.20008 1.24752 1.25722 1.28276 1.32013 1.36051 1.38249 1.39384 1.44523 1.50634 1.69465 22.37867 22.49920 22.54580 22.56397 22.58244 22.60982 22.61919 22.64141 22.66566 22.66727 22.67486 22.68020 22.68960 22.76771 41.56694 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 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 -0.232193 -0.411066 -0.535617 -0.395192 0.304720 -0.367656 -0.496438 -0.380348 -0.501938 -0.366599 0.017603 -0.267501 -0.353450 -0.354604 -0.695874 0.211583 0.201599 0.216424 0.215793 0.212407 0.204774 0.205424 0.200375 0.229302 0.248191 0.216952 0.187987 0.219556 0.210735 0.189099 0.185529 0.278621 0.190309 0.187619 0.193837 0.194324 0.209968 0.214796 0.210951 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 O C C C C C C C C C C C C C C -0.232193 0.002115 -0.103400 0.021989 0.304720 0.038143 -0.018945 0.024591 -0.071647 0.008029 0.017603 0.011120 0.024477 0.033557 -0.060159 0.00000 -1.90049141e-01 -1.23658028e+00 6.30527922e-01 1.98673702e+02 -7.83614260e+00 1.46849876e+02 -1.26210160e+01 -1.54579105e+00 1.22430185e+02 -16.8823 -8.2957 -0.0006 -0.0002 0.0005 6.2748 12.0778 19.5397 27.8896 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.1958 15.2407 27.4411 41.8469 57.8865 92.3788 98.4433 105.9173 121.0118 145.9393 178.1414 231.0965 244.4722 256.1923 294.3224 339.9734 344.8624 402.7338 417.6484 437.4327 449.8152 513.1461 527.3081 588.6243 626.7606 670.1657 720.3009 734.8350 776.6187 814.5330 832.7427 851.6389 871.8812 877.0138 897.5928 903.5153 932.2109 942.8934 972.5776 994.1206 1005.0219 1046.9700 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