Gaussian 09 GINC-KIMIK2158 CBGUSER 000110626 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.20229999999987 0 1 AuxInfo=1/0/N:17,16,14,12,10,8,6,5,7,9,11,13,15,2,3,4,1/E:(15,16)/CRV:15.1,16.1/rA:45SOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23981.inp" -scrdir="/scratch/" chk=000110626.chk nprocshared=12 mem=21GB #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 000110626 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 32 16 16 16 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 1 1 31.9720718 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 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 2 3 4 15 45 6 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 38 39 17 40 41 42 43 44 1.6313 1.4522 1.4521 1.7638 0.9861 1.53 1.5304 1.0966 1.0967 1.5317 1.097 1.097 1.5297 1.0968 1.0968 1.5317 1.0976 1.0975 1.5304 1.0968 1.0967 1.5308 1.0969 1.0971 1.5311 1.0966 1.0968 1.5311 1.0965 1.0964 1.5222 1.0973 1.0971 1.5303 1.097 1.0972 1.0953 1.0949 1.5208 1.0965 1.0965 1.0944 1.0945 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|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 2 2 2 3 3 4 1 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 1 1 1 13 13 38 14 14 14 17 17 40 16 16 16 42 42 43 1 1 1 1 1 1 2 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 3 4 15 4 15 15 45 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 13 38 39 38 39 39 17 40 41 40 41 41 42 43 44 43 44 44 108.725 108.6877 97.5216 121.4578 108.9675 108.8306 115.4874 111.2129 109.4503 109.5355 109.7366 109.6313 107.186 113.4745 109.1469 109.5213 108.9173 108.8138 106.7465 111.3182 109.511 109.6416 109.6255 109.4986 107.1526 115.8709 108.4294 108.7107 108.3392 108.7851 106.2926 111.328 109.4466 109.6681 109.6656 109.4763 107.163 113.4831 109.0613 108.6589 109.1822 109.4908 106.7437 111.2115 109.8418 109.5087 109.573 109.4073 107.2107 111.097 109.6546 109.5721 109.4088 109.8082 107.2178 112.9534 109.3135 109.3329 109.0989 109.6166 106.3074 113.3461 109.4318 109.0807 109.0455 108.9676 106.7574 112.9531 107.2901 107.3467 109.6986 110.7868 108.6076 113.5508 109.3219 109.3056 108.6461 108.9702 106.8267 110.3552 110.8915 110.8531 108.1722 108.1809 108.2909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 15 2 2 2 3 3 3 4 4 4 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 14 14 14 40 40 40 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 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 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 2 2 2 15 15 15 15 15 15 15 15 15 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 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 45 45 45 13 38 39 13 38 39 13 38 39 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 1 38 39 1 38 39 1 38 39 17 40 41 17 40 41 17 40 41 42 43 44 42 43 44 42 43 44 41.3548 175.4903 -71.6577 172.8117 51.8004 -64.7728 59.995 -61.0163 -177.5894 -74.4518 164.5369 47.9638 178.7051 -59.6309 56.9018 -59.88 61.784 178.3167 57.3652 179.0292 -64.4381 178.6531 -59.962 57.3398 57.4055 178.7904 -63.9078 -60.0631 61.3218 178.6236 176.4401 54.4219 -60.733 54.648 -67.3701 177.4749 -61.363 176.6188 61.4639 178.641 -59.9608 57.3314 57.3229 178.7212 -63.9866 -59.9623 61.436 178.7281 -177.4165 -55.4689 60.5323 -55.3505 66.5972 -177.4016 59.7958 -178.2566 -62.2554 178.3428 -60.1855 57.3026 57.0723 178.5441 -63.9679 -60.2358 61.236 178.724 -176.3388 -55.2739 62.1503 61.7809 -177.1542 -59.73 -54.7513 66.3137 -176.2622 -176.9713 -55.3066 60.6871 61.4001 -176.9351 -60.9415 -55.8717 65.793 -178.2133 -179.0598 58.9919 -57.4658 59.7309 -62.2174 -178.6751 -57.6872 -179.6355 63.9069 178.1988 -62.1675 57.7283 56.4131 176.0468 -64.0575 -59.6186 60.0152 179.9109 177.0866 55.5922 -61.0142 -60.7499 177.7557 61.1493 55.4292 -66.0652 177.3284 179.9064 -60.248 60.0747 -58.2225 61.6231 -178.0542 57.8209 177.6665 -62.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 270 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 45 45 45 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= 13203 NPrTT= 63986 LenC2= 9298 LenP2D= 28628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.07D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00179 0.00346 0.00349 0.00352 0.00355 0.00360 0.00363 0.00366 0.00371 0.00384 0.00450 0.00463 0.00492 0.03447 0.03449 0.03452 0.03460 0.03466 0.03479 0.03504 0.03539 0.03597 0.03809 0.03968 0.04047 0.04406 0.04779 0.04802 0.04804 0.04808 0.04811 0.04818 0.04825 0.04836 0.04840 0.04885 0.04948 0.05537 0.05615 0.06013 0.07572 0.07989 0.08224 0.08311 0.08382 0.08424 0.08441 0.08442 0.08450 0.08455 0.08460 0.08465 0.08494 0.09665 0.11861 0.12000 0.12121 0.12252 0.12272 0.12273 0.12286 0.12291 0.12295 0.12301 0.12322 0.12337 0.14430 0.15989 0.16002 0.16006 0.16274 0.19790 0.21496 0.21872 0.21901 0.21907 0.21910 0.21910 0.21913 0.21918 0.21999 0.22121 0.22497 0.22930 0.23729 0.26382 0.29267 0.29280 0.29337 0.29349 0.29369 0.29388 0.29397 0.29421 0.29448 0.29985 0.30342 0.32253 0.33935 0.33965 0.33975 0.33994 0.33999 0.34013 0.34018 0.34019 0.34026 0.34029 0.34039 0.34041 0.34046 0.34049 0.34055 0.34059 0.34064 0.34070 0.34072 0.34083 0.34131 0.34206 0.34273 0.34295 0.34304 0.34332 0.38964 0.50155 0.67160 0.88416 RFO step: Lambda=-1.13838856D-07. 1 2 3 0.00121213 0.00000107 0.00000000 0.00000099 0.00000021 0.00000021 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 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 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 3.53031 3.05918 3.05793 3.64176 1.88924 2.92034 2.92044 2.09769 2.09770 2.92019 2.09803 2.09806 2.92009 2.09771 2.09769 2.92041 2.09802 2.09801 2.92200 2.09644 2.09649 2.92044 2.09811 2.09815 2.93202 2.09577 2.09585 2.92048 2.09818 2.09820 2.88599 2.09128 2.09177 2.92138 2.09825 2.09823 2.08124 2.08115 2.91799 2.09626 2.09623 2.08937 2.09103 2.09101 1.91462 1.91708 1.62416 2.08045 1.93814 1.93525 1.88559 1.97606 1.90690 1.90681 1.90784 1.90783 1.85446 1.97768 1.90749 1.90706 1.90674 1.90670 1.85410 1.97427 1.90652 1.90648 1.90831 1.90898 1.85550 1.97783 1.90742 1.90731 1.90670 1.90670 1.85377 1.96999 1.90868 1.90837 1.90803 1.90830 1.85705 1.97832 1.90719 1.90686 1.90686 1.90682 1.85365 1.95385 1.90875 1.90833 1.91350 1.91471 1.86242 1.97861 1.90707 1.90720 1.90663 1.90658 1.85359 1.92566 1.91138 1.90930 1.91926 1.92102 1.87654 1.97812 1.90809 1.90827 1.90587 1.90582 1.85354 1.92024 1.79028 1.79116 1.99903 1.99704 1.94225 1.97213 1.90488 1.90483 1.91195 1.91220 1.85410 1.94723 1.93658 1.93676 1.88142 1.88139 1.87767 -1.13333 1.18536 -3.11687 -3.08581 1.06311 -0.95338 1.23435 -0.89992 -2.91641 -1.12071 3.02820 1.01172 -3.13928 -1.00852 1.01351 -1.00864 1.12212 -3.13904 1.01335 -3.13908 -1.11705 -3.13607 -1.00632 1.01652 1.01700 -3.13643 -1.11359 -1.00608 1.12367 -3.13667 -3.13828 1.01414 -1.00759 1.01373 -1.11703 -3.13877 -1.00768 -3.13844 1.12301 -3.13595 -1.00790 1.01907 1.01848 -3.13665 -1.10969 -1.00676 1.12129 -3.13492 -3.14085 -1.00972 1.01150 -1.00968 1.12145 -3.14052 1.01131 -3.14074 -1.11953 -3.13215 -1.00789 1.02554 1.02262 -3.13631 -1.10287 -1.00395 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0.00003 0.00000 0.00001 0.00002 0.00003 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00021 -0.00029 0.00036 0.00009 -0.00056 0.00025 -0.00045 0.00008 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00007 0.00001 0.00000 0.00003 0.00003 0.00000 -0.00006 0.00000 0.00002 0.00004 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00009 -0.00003 -0.00002 0.00000 -0.00005 -0.00001 -0.00004 0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00006 0.00000 0.00003 -0.00001 0.00003 0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00006 0.00001 0.00000 0.00001 -0.00010 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00013 0.00007 0.00040 -0.00011 0.00001 -0.00016 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00178 -0.00173 -0.00137 -0.00165 -0.00149 -0.00147 -0.00191 -0.00175 -0.00174 -0.00175 -0.00160 -0.00158 -0.00013 -0.00012 -0.00012 -0.00010 -0.00010 -0.00010 -0.00014 -0.00013 -0.00013 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2.09771 2.92041 2.09804 2.09803 2.92201 2.09646 2.09650 2.92048 2.09813 2.09816 2.93202 2.09578 2.09586 2.92051 2.09819 2.09821 2.88609 2.09129 2.09180 2.92138 2.09826 2.09824 2.08127 2.08117 2.91802 2.09627 2.09625 2.08938 2.09104 2.09103 1.91483 1.91679 1.62452 2.08054 1.93758 1.93550 1.88514 1.97614 1.90688 1.90679 1.90783 1.90780 1.85445 1.97761 1.90750 1.90706 1.90677 1.90673 1.85410 1.97421 1.90653 1.90650 1.90835 1.90899 1.85550 1.97786 1.90742 1.90731 1.90671 1.90669 1.85376 1.97008 1.90866 1.90835 1.90804 1.90825 1.85704 1.97827 1.90723 1.90688 1.90685 1.90681 1.85365 1.95379 1.90876 1.90836 1.91349 1.91475 1.86243 1.97866 1.90707 1.90717 1.90663 1.90657 1.85358 1.92572 1.91139 1.90930 1.91927 1.92092 1.87656 1.97810 1.90806 1.90829 1.90588 1.90584 1.85353 1.92011 1.79035 1.79155 1.99891 1.99704 1.94209 1.97213 1.90488 1.90483 1.91195 1.91221 1.85408 1.94724 1.93658 1.93675 1.88142 1.88139 1.87767 -1.13511 1.18363 -3.11824 -3.08746 1.06162 -0.95485 1.23243 -0.90168 -2.91815 -1.12247 3.02661 1.01014 -3.13941 -1.00864 1.01339 -1.00875 1.12202 -3.13914 1.01321 -3.13921 -1.11718 -3.13619 -1.00642 1.01643 1.01686 -3.13656 -1.11370 -1.00618 1.12358 -3.13675 -3.13858 1.01382 -1.00789 1.01344 -1.11735 -3.13906 -1.00800 -3.13879 1.12268 -3.13624 -1.00814 1.01879 1.01820 -3.13689 -1.10995 -1.00707 1.12104 -3.13522 -3.14109 -1.00997 1.01128 -1.00991 1.12121 -3.14073 1.01107 -3.14100 -1.11975 -3.13252 -1.00831 1.02516 1.02222 -3.13676 -1.10329 -1.00431 1.11990 -3.12982 -3.14000 -1.00903 1.01220 1.01185 -3.14036 -1.11912 -1.00914 1.12183 -3.14012 -3.13150 -1.01654 1.03603 1.03020 -3.13802 -1.08545 -1.00965 1.10531 -3.12531 -3.14144 1.01138 -1.01097 1.01053 -1.11983 3.14100 -1.01013 -3.14049 1.12035 -3.12953 -1.12418 1.14793 1.04339 3.04874 -0.96233 -1.02081 0.98455 -3.02653 -3.14105 1.01035 -1.00897 -1.00947 -3.14126 1.12261 1.01030 -1.12149 -3.14081 -3.14012 -1.04185 1.04471 -1.01231 1.08597 -3.11066 1.01512 3.11340 -1.08323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000018 0.006910 0.001212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.357522e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 2 3 4 15 45 6 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 38 39 17 40 41 42 43 44 1.8682 1.6188 1.6182 1.9271 0.9997 1.5454 1.5454 1.1101 1.1101 1.5453 1.1102 1.1102 1.5452 1.1101 1.1101 1.5454 1.1102 1.1102 1.5463 1.1094 1.1094 1.5454 1.1103 1.1103 1.5516 1.109 1.1091 1.5455 1.1103 1.1103 1.5272 1.1067 1.1069 1.5459 1.1103 1.1103 1.1013 1.1013 1.5441 1.1093 1.1093 1.1056 1.1065 1.1065 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 1 1 1 13 13 38 14 14 14 17 17 40 16 16 16 42 42 43 1 1 1 1 1 1 2 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 3 4 15 4 15 15 45 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 13 38 39 38 39 39 17 40 41 40 41 41 42 43 44 43 44 44 109.6995 109.8409 93.0573 119.201 111.047 110.8819 108.0366 113.2198 109.2572 109.2521 109.3111 109.3106 106.2527 113.3127 109.2911 109.2667 109.248 109.2459 106.2321 113.1174 109.2358 109.2335 109.3381 109.3768 106.3121 113.3216 109.2873 109.2807 109.2458 109.2459 106.2133 112.8722 109.3594 109.3413 109.3223 109.3375 106.4012 113.3493 109.2742 109.2549 109.2548 109.2527 106.2066 111.9476 109.3636 109.3391 109.6357 109.7049 106.7087 113.3662 109.267 109.2743 109.2416 109.2389 106.2031 110.3322 109.5138 109.3948 109.9658 110.0664 107.5177 113.3378 109.3255 109.3359 109.1982 109.1953 106.1997 110.0214 102.5755 102.6257 114.5359 114.4217 111.2828 112.9946 109.1414 109.1385 109.5469 109.5613 106.232 111.5683 110.9577 110.9679 107.7973 107.7958 107.5828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 15 2 2 2 3 3 3 4 4 4 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 14 14 14 40 40 40 41 41 1 1 1 1 1 1 1 1 1 1 1 1 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 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 2 2 2 15 15 15 15 15 15 15 15 15 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 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 45 45 45 13 38 39 13 38 39 13 38 39 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 1 38 39 1 38 39 1 38 39 17 40 41 17 40 41 17 40 41 42 43 44 42 43 44 42 43 -64.935 67.9164 -178.5836 -176.8039 60.9115 -54.6245 70.7229 -51.5617 -167.0977 -64.2121 173.5033 57.9673 -179.8673 -57.7839 58.0698 -57.7909 64.2925 -179.8538 58.0606 -179.856 -64.0023 -179.6837 -57.6577 58.2424 58.27 -179.704 -63.8039 -57.6442 64.3817 -179.7181 -179.8101 58.1061 -57.7309 58.0825 -64.0013 -179.8383 -57.7356 -179.8194 64.3436 -179.6767 -57.7483 58.3883 58.3546 -179.717 -63.5803 -57.683 64.2454 -179.618 -179.9575 -57.8527 57.9545 -57.8505 64.2543 -179.9385 57.9439 -179.9513 -64.1441 -179.4589 -57.7478 58.7594 58.5918 -179.6972 -63.19 -57.5218 64.1892 -179.3035 -179.8932 -57.7991 58.0108 57.9912 -179.9147 -64.1048 -57.804 64.2901 -179.9 -179.4067 -58.2315 59.3701 59.0387 -179.7861 -62.1845 -57.8352 63.34 -179.0584 -179.9823 57.9561 -57.9168 57.9095 -64.1521 179.9749 -57.8665 -179.9282 64.1989 -179.3428 -64.4404 65.7618 59.7515 174.6538 -55.1439 -58.5201 56.3823 -173.4155 -179.9645 57.8934 -57.806 -57.832 -179.9741 64.3265 57.8917 -64.2504 -179.9498 -179.9119 -59.6901 59.8613 -57.9973 62.2245 -178.2241 58.1668 178.3886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.20229999999987 AuxInfo=1/0/N:17,16,14,12,10,8,6,5,7,9,11,13,15,2,3,4,1/E:(15,16)/CRV:15.1,16.1/rA:45SOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631329 0.000000 1.452182 2.508202 0.000000 1.452108 2.507562 2.533458 0.000000 7.789853 8.937799 7.979975 8.069728 0.000000 9.108379 10.142068 9.364029 9.408330 1.529961 0.000000 6.606833 7.617275 6.927471 6.980515 1.530362 2.525309 0.000000 10.349538 11.479749 10.512616 10.591119 2.560086 1.531740 3.908197 0.000000 5.264830 6.434126 5.515020 5.620683 2.526672 3.885724 1.529689 5.086486 0.000000 11.688589 12.737236 11.909990 11.938119 3.952572 2.596101 5.121147 1.531684 6.441472 0.000000 4.133200 5.091387 4.587166 4.656836 3.887447 5.052177 2.526868 6.401451 1.530422 7.647928 0.000000 12.903098 14.033872 13.054662 13.102177 5.117704 3.953870 6.440397 2.560843 7.643676 1.530772 8.950384 0.000000 2.742726 3.960931 3.151435 3.287593 5.052910 6.373654 3.886793 7.612644 2.526243 8.951269 1.531061 10.169447 0.000000 14.204155 15.261888 14.401258 14.424537 6.439403 5.120849 7.645983 3.907376 8.949394 2.524844 10.172766 1.531110 11.466354 0.000000 1.763839 2.554538 2.623936 2.621673 6.386919 7.595566 5.070759 8.926616 3.894689 10.190383 2.545430 11.479951 1.522249 12.714977 0.000000 15.460027 16.582607 15.604700 15.639709 7.675320 6.467063 8.976864 5.117235 10.201163 3.905678 11.495136 2.557923 12.726771 1.530259 14.029052 0.000000 16.749200 17.811411 16.937506 16.942604 8.977700 7.672165 10.196912 6.430699 11.493469 5.076141 12.723443 3.920144 14.012712 2.552312 15.264707 1.520809 0.000000 7.827380 9.075584 8.070767 7.915236 1.096636 2.158884 2.162891 2.803850 2.747237 4.222038 4.179364 5.215848 5.161324 6.603497 6.550094 7.738794 9.086575 0.000000 7.882630 9.086436 7.871097 8.265034 1.096693 2.160015 2.161590 2.785719 2.766799 4.245709 4.177307 5.244653 5.184746 6.624779 6.579729 7.768541 9.124599 1.765238 0.000000 9.221498 10.186011 9.640432 9.423800 2.155287 1.097029 2.754119 2.153894 4.164659 2.802341 5.170633 4.219263 6.542139 5.225620 7.664686 6.622529 7.726378 2.492934 3.062023 0.000000 9.257200 10.179556 9.466855 9.709837 2.160062 1.097000 2.738104 2.152539 4.170705 2.850984 5.153482 4.275619 6.550313 5.266972 7.674666 6.676181 7.785647 3.064468 2.517419 1.760794 0.000000 6.818023 7.680060 7.063558 7.391462 2.160136 2.762376 1.096803 4.186777 2.161008 5.256749 2.744969 6.637976 4.178468 7.743740 5.203185 9.123665 10.280746 3.067143 2.498331 3.103757 2.519277 0.000000 6.776815 7.684507 7.310776 7.022955 2.161802 2.743459 1.096800 4.188003 2.159385 5.219000 2.764054 6.601510 4.172746 7.706878 5.183546 9.082995 10.228224 2.518853 3.067400 2.515923 3.042047 1.765079 0.000000 10.352156 11.568051 10.545892 10.451542 2.746691 2.148017 4.177664 1.097608 5.169315 2.146799 6.562877 2.752926 7.658002 4.192083 9.024091 5.223665 6.603590 2.539911 3.048734 2.514401 3.050493 4.701588 4.384202 0.000000 10.436506 11.606772 10.447602 10.764123 2.799971 2.151555 4.199886 1.097470 5.225432 2.152467 6.589929 2.794343 7.716421 4.183182 9.076614 5.242332 6.614401 3.160107 2.577377 3.054181 2.476737 4.360275 4.722725 1.756435 0.000000 5.322826 6.620498 5.658629 5.396104 2.763029 4.172400 2.158726 5.218400 1.096809 6.609798 2.162167 7.713409 2.742431 9.068165 4.153113 10.251823 11.578616 2.528601 3.115436 4.337583 4.701711 3.065212 2.495577 5.068401 5.439806 0.000000 5.389311 6.635830 5.344233 5.877670 2.745444 4.176451 2.161496 5.201145 1.096729 6.627927 2.159690 7.728004 2.764744 9.086406 4.198411 10.271439 11.611294 3.052828 2.530795 4.700070 4.379216 2.517574 3.065992 5.324672 5.107724 1.765144 0.000000 11.754138 12.750019 12.106087 11.926468 4.219099 2.810567 5.221037 2.155625 6.593949 1.096930 7.706870 2.156379 9.050518 2.771145 10.220499 4.190446 5.191707 4.385072 4.754838 2.570358 3.163048 5.429985 5.086143 2.509733 3.056215 6.694277 6.951030 0.000000 11.858287 12.820950 12.045420 12.228822 4.272538 2.842224 5.271791 2.150532 6.663722 1.097057 7.764083 2.160427 9.128798 2.719793 10.301431 4.166918 5.168164 4.781170 4.475647 3.139747 2.657743 5.176803 5.420566 3.048523 2.480812 6.999964 6.805036 1.760729 0.000000 4.455127 5.183841 4.770301 5.248731 4.181535 5.187317 2.771189 6.582086 2.164260 7.750498 1.096605 9.100753 2.161394 10.256748 2.802906 11.617659 12.800818 4.716023 4.356467 5.385387 5.054166 2.534894 3.119915 6.913912 6.693529 3.069467 2.500370 7.866465 7.711621 0.000000 4.405124 5.187874 5.152146 4.736304 4.175157 5.157500 2.743181 6.573893 2.160128 7.708460 1.096763 9.065399 2.159393 10.214126 2.757481 11.576440 12.744665 4.383064 4.708601 5.040975 5.305779 3.048860 2.525053 6.700955 6.932199 2.516367 3.064865 7.611154 7.854882 1.765550 0.000000 12.960783 14.132197 12.989880 13.223143 5.229328 4.233168 6.618317 2.772524 7.725263 2.162131 9.081368 1.096537 10.236232 2.159286 11.590567 2.799690 4.229670 5.388154 5.124121 4.742702 4.466900 6.757927 6.950423 3.035261 2.556745 7.843023 7.653200 3.063404 2.531983 9.185833 9.324491 0.000000 12.918075 14.112636 13.104657 12.999292 5.237252 4.242609 6.617057 2.824344 7.716702 2.160985 9.075174 1.096413 10.217953 2.164294 11.563607 2.789993 4.196087 5.102826 5.430858 4.402200 4.801057 6.983844 6.721809 2.569107 3.178857 7.629813 7.842346 2.482401 3.065150 9.352798 9.155101 1.765293 0.000000 2.906941 4.310385 3.433083 2.945552 5.136338 6.515613 4.144675 7.660168 2.723468 9.033564 2.158586 10.179462 1.097295 11.518219 2.148110 12.724327 14.040796 5.008490 5.336563 6.621352 6.865916 4.683627 4.333626 7.548218 7.819354 2.480323 3.055411 9.087530 9.338666 3.064389 2.522772 10.280689 10.109785 0.000000 2.942169 4.249733 2.807208 3.685962 5.184742 6.573911 4.190536 7.710809 2.766514 9.107295 2.158656 10.255231 1.097055 11.595561 2.154551 12.806031 14.132115 5.350279 5.082032 6.913448 6.702239 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2.180613 5.278644 1.109390 6.688428 2.181019 7.823112 2.795176 9.205999 4.201661 10.386796 11.746632 2.580808 3.125099 4.447918 4.784687 3.096173 2.538479 5.163561 5.452860 0.000000 5.480979 6.882317 5.620707 5.943577 2.811374 4.250849 2.180396 5.282155 1.109413 6.687797 2.181233 7.825316 2.786870 9.204891 4.202687 10.387959 11.745174 3.140769 2.580625 4.786418 4.439429 2.533140 3.096370 5.466925 5.162279 1.776679 0.000000 12.015588 13.019663 12.510583 12.259595 4.253757 2.810393 5.280461 2.180315 6.688680 1.110274 7.817363 2.180078 9.194563 2.812132 10.324750 4.254560 5.277749 4.447983 4.787439 2.582968 3.130864 5.453815 5.164159 2.536010 3.095603 6.816629 7.041130 0.000000 12.007714 13.033767 12.294452 12.442344 4.251997 2.810893 5.280516 2.180077 6.685308 1.110291 7.817315 2.180063 9.189342 2.810642 10.324934 4.253747 5.276008 4.786461 4.442702 3.136295 2.580512 5.158767 5.463259 3.095445 2.534980 7.038533 6.807537 1.775829 0.000000 4.555030 5.356805 4.991800 5.450374 4.247469 5.272076 2.802669 6.682525 2.181289 7.814795 1.109034 9.198301 2.189467 10.377624 2.762100 11.743401 12.941883 4.783032 4.444946 5.446367 5.154510 2.576258 3.121393 7.035876 6.810583 3.095905 2.537967 7.933371 7.735015 0.000000 4.558511 5.316596 5.484011 4.995081 4.248999 5.280106 2.810272 6.685780 2.181003 7.823235 1.109076 9.203032 2.190392 10.386529 2.753486 11.749291 12.951145 4.437407 4.784476 5.160654 5.464327 3.141825 2.579467 6.807108 7.038212 2.530625 3.095857 7.743618 7.948264 1.779684 0.000000 13.175043 14.444467 13.343587 13.433289 5.281240 4.253113 6.689075 2.810490 7.820721 2.180260 9.200357 1.110308 10.366450 2.179950 11.691560 2.811083 4.250056 5.458127 5.163674 4.787648 4.445999 6.812361 7.041130 3.132254 2.582015 7.940764 7.744279 3.095707 2.536316 9.291634 9.461768 0.000000 13.183993 14.433262 13.544854 13.266138 5.284354 4.253896 6.690409 2.812266 7.825322 2.180363 9.201885 1.110318 10.372809 2.179923 11.692942 2.810708 4.250160 5.165902 5.465028 4.445595 4.787121 7.039515 6.812798 2.583145 3.136161 7.746694 7.952280 2.535192 3.095779 9.458676 9.291833 1.775837 0.000000 3.006911 4.482935 3.832394 3.005105 5.262490 6.674599 4.241878 7.805600 2.795610 9.190256 2.186122 10.368918 1.106656 11.735737 2.170535 12.940257 14.289165 5.146215 5.432975 6.806265 7.026551 4.778938 4.443235 7.728944 7.920221 2.565436 3.109306 9.287605 9.447708 3.101640 2.543366 10.454615 10.312055 0.000000 2.996961 4.520598 3.083393 3.714938 5.268449 6.673203 4.240406 7.809963 2.802950 9.188622 2.184776 10.371832 1.106916 11.733730 2.172016 12.941997 14.286840 5.456846 5.145045 7.029198 6.790995 4.427570 4.780160 7.940155 7.726677 3.135773 2.564440 9.451133 9.272850 2.532951 3.101403 10.308654 10.471168 1.785326 0.000000 14.563645 15.610983 14.832866 14.943006 6.691151 5.284345 7.825763 4.254731 9.203931 2.813006 10.381759 2.181066 11.735821 1.110345 12.897042 2.179833 2.802575 7.043256 6.813217 5.465537 5.164272 7.742526 7.951181 4.788809 4.446098 9.464364 9.293004 3.137164 2.583760 10.318769 10.482284 2.536133 3.096184 11.939355 11.800585 0.000000 14.571530 15.600336 15.014004 14.792754 6.693443 5.284724 7.826646 4.255804 9.207647 2.812858 10.382852 2.181192 11.741228 1.110333 12.898032 2.179785 2.802994 6.819201 7.044258 5.168201 5.460383 7.942813 7.749392 4.449083 4.789208 9.301990 9.466894 2.585233 3.134423 10.469135 10.328849 3.096284 2.536565 11.814552 11.942642 1.775839 0.000000 2.418891 2.796981 2.995345 3.768128 6.746581 7.885205 5.341746 9.265028 4.305750 10.448097 2.869068 11.811275 2.223114 13.019259 1.101345 14.370776 15.587818 7.094031 6.868798 8.005889 7.809321 5.231098 5.519864 9.521838 9.354919 4.829989 4.490261 10.539670 10.389827 2.655038 3.193218 11.881692 12.014337 3.121204 2.553717 12.973585 13.094881 0.000000 2.419611 2.730432 3.763142 3.041426 6.747407 7.894358 5.350922 9.267501 4.304946 10.457482 2.878032 11.815248 2.221706 13.029001 1.101300 14.375983 15.597878 6.857335 7.094554 7.816851 8.027991 5.546836 5.235825 9.348120 9.523085 4.475374 4.829233 10.399724 10.557967 3.222038 2.656687 12.016308 11.878938 2.542985 3.120670 13.110970 12.984893 1.818331 0.000000 15.757196 16.990715 16.089949 15.843864 7.825074 6.688804 9.204473 5.281424 10.385125 4.251445 11.744274 2.809101 12.940547 2.178312 14.248446 1.109291 2.181987 7.745924 7.947944 6.812837 7.039055 9.459938 9.294338 5.163172 5.460529 10.326707 10.481308 4.444139 4.785399 11.945528 11.816037 3.132434 2.580028 12.892047 13.019064 3.093575 2.533256 14.535218 14.425450 0.000000 15.749243 16.999907 15.920474 15.983417 7.822460 6.687989 9.203167 5.279906 10.381180 4.251124 11.742731 2.808368 12.934991 2.178266 14.246961 1.109279 2.182163 7.943011 7.743319 7.040498 6.811679 9.292054 9.462644 5.457669 5.161664 10.472387 10.323915 4.785828 4.444247 11.813550 11.949780 2.579649 3.130740 13.005728 12.888269 2.533776 3.093501 14.425575 14.538412 1.774528 0.000000 17.924158 19.088005 18.201863 18.124292 9.943384 8.672368 11.247969 7.362366 12.521870 6.099814 13.821026 4.781602 15.089134 3.540392 16.346147 2.204997 1.105645 10.020306 10.019773 8.791672 8.788867 11.335727 11.340641 7.465421 7.465275 12.584289 12.584476 6.267254 6.266338 13.892527 13.899672 4.939194 4.938563 15.139109 15.139371 3.819713 3.819261 16.531008 16.537952 2.530051 2.531333 0.000000 17.165876 18.212760 17.570477 17.369956 9.241788 7.860955 10.422230 6.724105 11.784770 5.317035 12.986388 4.283569 14.331317 2.842483 15.505549 2.197958 1.106525 9.332739 9.498491 7.783847 7.980267 10.509273 10.365034 6.847027 7.073247 11.858592 11.988399 5.200883 5.494910 13.055131 12.944483 4.813935 4.473077 14.391045 14.496238 3.163323 2.615659 15.690682 15.600445 2.548482 3.108346 1.787381 0.000000 17.160206 18.223242 17.416034 17.499687 9.241136 7.862018 10.422854 6.724362 11.782909 5.318485 12.986782 4.284262 14.327942 2.843972 15.505982 2.198081 1.106517 9.499364 9.328285 7.987000 7.781126 10.359382 10.519049 7.074328 6.844948 11.987956 11.851693 5.499410 5.200616 12.935629 13.069326 4.472594 4.814618 14.495170 14.379730 2.616865 3.166237 15.590423 15.707479 3.108277 2.547765 1.787357 1.785641 0.000000 2.376146 0.999743 3.068529 3.093335 10.102084 11.352718 8.772170 12.675676 7.537126 13.934732 6.196276 15.252766 5.001617 16.517577 3.669492 17.831800 19.094207 10.215302 10.228662 11.397114 11.411079 8.849630 8.829348 12.766888 12.776633 7.686340 7.704143 13.971596 13.981117 6.304026 6.274575 15.336284 15.329193 5.226901 5.253419 16.557745 16.550913 3.721447 3.676545 17.894345 17.900061 20.013835 19.162128 19.169316 0.000000 2.3587745 0.0524422 0.0521828 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= 205 205 210 211 211 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13203 NPrTT= 63986 LenC2= 9177 LenP2D= 28072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.11D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 201 202 204 204 205 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1133.82316854271 -1133.94237449992 -0.119205957212 -1134.46971093864 -0.527336438714 -1134.53532504950 -0.065614110863 -1134.61863552262 -0.083310473113 -1134.62278667067 -0.004151148057 -1134.62421055670 -0.001423886029 -1134.62448469704 -0.000274140338 -1134.62449128869 -0.000006591651 -1134.62463808147 -0.000146792781 -1134.62463816646 -0.000000084990 -1134.62463820179 -0.000000035330 -1134.62463826410 -0.000000062313 -1134.62463827810 -0.000000014001 -1134.62463827897 -0.000000000861 -1134.62463827901 -0.000000000040 -1134.62463827900 0.000000000005 -1134.62463828 17 1.131889016481e+03 -5.200518013429e+03 1.664324362158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384677200. IVT= 187120 IEndB= 187120 NGot= 2818572288 MDV= 2440383909 LenX= 2440383909 LenY= 2440328712 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49618014e+00 1.47189173e+00 -7.70298780e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 8 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 1 1 -0.053892083 0.072270625 -0.003339088 0.066342595 0.068306553 0.004295994 0.013964254 -0.100396569 -0.144311546 0.021834844 -0.066345907 0.150114723 -0.003591959 0.008543673 0.000028512 -0.007010844 -0.001774003 -0.000036957 0.000510161 -0.010225096 -0.000756097 0.000122289 -0.003471793 0.001177991 0.001439091 0.009101594 -0.000367401 0.006715124 -0.001336363 -0.001083387 0.005594506 -0.005068002 0.001302294 0.000264675 0.007171043 -0.001136352 0.001786325 -0.005513342 0.000462751 -0.002569057 -0.004919125 0.001057570 -0.049008369 0.028645555 -0.003067495 0.002382204 -0.001122411 0.000146198 -0.002888610 0.000526389 -0.000397238 0.000413021 -0.005655081 0.005534247 0.000382535 -0.005068935 -0.006191858 0.000338737 0.005252505 0.006652557 0.000829959 0.006325456 -0.005618103 -0.000322345 0.005410670 -0.005637704 -0.000451701 0.004880318 0.006082563 0.000534924 -0.006825684 0.005497000 -0.000105721 -0.005011195 -0.006787361 0.000407665 -0.005025574 0.005510319 -0.000090001 -0.005089419 -0.005822861 -0.000434775 0.005139043 0.006691606 -0.001789484 0.006344100 -0.005478362 -0.000990507 0.005439726 -0.005999454 -0.001001529 0.005244254 0.006055140 0.000294825 -0.005499823 -0.006295383 0.000070987 -0.005769363 0.005700802 -0.000999814 -0.003975960 0.005995042 0.000346088 -0.003806817 -0.005710016 0.000165581 0.005708246 -0.005844990 0.000093331 0.005475732 0.006279874 0.001417616 0.003837703 -0.004680387 0.002727671 0.002373993 0.004552443 0.001730054 -0.006288708 0.005286940 0.000868421 -0.005552502 -0.006164343 -0.007285650 -0.002611450 0.000136073 -0.001072258 0.004699926 0.005943416 -0.001863317 0.005579673 -0.005014106 0.003790541 0.000076345 -0.004763569 0.150114723 0.024538074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1134.70819575106 -1134.70831811155 -0.000122360487 -1134.70829891938 0.000019192166 -1134.70831982715 -0.000020907768 -1134.70875317630 -0.000433349152 -1134.70874974027 0.000003436037 -1134.70875345811 -0.000003717847 -1134.70875354028 -0.000000082164 -1134.70875356854 -0.000000028260 -1134.70875360720 -0.000000038660 -1134.70875360733 -0.000000000129 -1134.70875360736 -0.000000000031 -1134.70875361 12 1.129776738951e+03 -5.113172607121e+03 1.622528008752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384677200. IVT= 187120 IEndB= 187120 NGot= 2818572288 MDV= 2440383909 LenX= 2440383909 LenY= 2440328712 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.314182 -18.804632 -18.784582 -18.784489 -9.970676 -9.928802 -9.916132 -9.903135 -9.896763 -9.892178 -9.889440 -9.887322 -9.886588 -9.886071 -9.884982 -9.884309 -9.878246 -7.905072 -5.924715 -5.924101 -5.921728 -1.000830 -0.920253 -0.898152 -0.767335 -0.735613 -0.723489 -0.706146 -0.683700 -0.657588 -0.628945 -0.598753 -0.570414 -0.551105 -0.532625 -0.519050 -0.510930 -0.507682 -0.481017 -0.464995 -0.452239 -0.434751 -0.424046 -0.412699 -0.401130 -0.399799 -0.384249 -0.383392 -0.373687 -0.369838 -0.367967 -0.361701 -0.349875 -0.339389 -0.334439 -0.328457 -0.319956 -0.310467 -0.303917 -0.296053 -0.291877 -0.290678 -0.286817 -0.284008 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153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74111 1.22728 0.97849 1.00497 1.17155 0.53658 1.79772 1.79536 1.79617 0.21020 0.20960 0.20790 0.69430 0.67280 0.70245 0.55079 0.42131 0.24864 1.13263 0.85924 0.96189 0.95940 0.99696 1.01643 1.33022 0.29425 0.44162 0.58269 1.13289 0.85887 0.98322 1.01650 1.20015 1.16599 0.88703 0.50162 0.45431 0.31716 1.13289 0.85887 0.98319 1.01702 1.20166 1.09733 0.95439 0.50227 0.41863 0.35201 1.17431 0.81421 0.72337 0.62073 0.85801 0.87777 0.91600 0.04975 0.14091 0.21161 1.17431 0.81421 0.72340 0.61973 0.85869 0.87786 0.91470 0.04981 0.14308 0.20999 1.17431 0.81421 0.72341 0.62132 0.85709 0.87871 0.91631 0.04935 0.14229 0.20846 1.17431 0.81421 0.72346 0.61942 0.85903 0.87755 0.91468 0.04966 0.14252 0.21031 1.17431 0.81421 0.72371 0.62405 0.85338 0.87840 0.92085 0.04754 0.13540 0.21195 1.17431 0.81421 0.72354 0.61881 0.85905 0.87757 0.91426 0.04929 0.14342 0.20763 1.17431 0.81422 0.72428 0.62841 0.84289 0.88220 0.92407 0.04305 0.13579 0.20672 1.17431 0.81422 0.72384 0.61804 0.85948 0.87741 0.91419 0.04645 0.14333 0.20172 1.17426 0.81424 0.72219 0.63119 0.83325 0.88904 0.94875 0.02074 0.11742 0.17719 1.17432 0.81423 0.72486 0.61192 0.85858 0.87677 0.91373 0.04050 0.13896 0.19960 1.17443 0.81398 0.73382 0.77829 0.76576 0.86729 0.98062 0.06609 0.13250 0.29465 1.17431 0.81428 0.72447 0.60713 0.85274 0.87945 0.91644 0.04642 0.14325 0.19821 1.17426 0.81436 0.72498 0.68418 0.88209 0.90067 0.91574 0.16565 0.20130 0.23314 0.51376 0.28983 0.51376 0.28997 0.51388 0.29179 0.51386 0.29186 0.51373 0.28989 0.51374 0.28992 0.51383 0.29210 0.51383 0.29220 0.51338 0.28375 0.51337 0.28414 0.51380 0.29398 0.51379 0.29407 0.51314 0.28111 0.51309 0.28166 0.51366 0.29656 0.51365 0.29652 0.50924 0.25273 0.50944 0.25491 0.51355 0.29874 0.51356 0.29871 0.50416 0.20475 0.50400 0.20420 0.51418 0.29088 0.51418 0.29085 0.51140 0.27317 0.51095 0.27944 0.51096 0.27939 0.47425 0.14602 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O 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 H H 1.032780 -0.575331 -0.517750 -0.518242 -0.386672 -0.385783 -0.385446 -0.385137 -0.383803 -0.382083 -0.375936 -0.372993 -0.328278 -0.353460 -0.607432 -0.356710 -0.696389 0.196410 0.196267 0.194332 0.194274 0.196382 0.196342 0.194064 0.193967 0.202870 0.202487 0.192218 0.192141 0.205744 0.205255 0.189780 0.189826 0.238035 0.235647 0.187709 0.187727 0.291085 0.291797 0.194938 0.194962 0.215428 0.209609 0.209649 0.379725 0.00000 -1.29553522e+00 1.00060979e+00 8.99329478e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2929 2.5433 0.2286 4.1670 -142.8523 -121.6755 -120.7675 18.3668 2.0466 -0.3543 -14.4206 6.7563 7.6643 18.3668 2.0466 -0.3543 -161.0244 -4.6780 26.8025 -59.6197 121.1763 21.8855 -76.6407 7.3821 6.2894 -2.3908 -25062.9531 -511.2851 -359.2905 1015.5565 293.5920 -34.7067 -1.3876 225.5493 -5.8171 -4594.0872 -4574.7009 -134.8088 -21.2348 56.9023 44.7872 0 -1134.7087536 7.578E-9 3.197E-5 -10.7213497,5.0231381,5.6982116,13.6552373,1.521609,-0.263377 C01 [X(C13H28O3S1)] -1.2955352 1.0006098 0.0899329 @ -0.000081523 -0.000103718 -0.000214055 0.000054846 0.000080224 0.000019237 -0.000051065 0.000105534 0.000188809 0.000018836 -0.000015492 0.000041261 -0.000000309 0.000008073 -0.000000707 -0.000008508 -0.000001018 -0.000000482 0.000001970 -0.000010007 -0.000002215 -0.000000336 -0.000003401 0.000001014 0.000000785 0.000010349 0.000001999 0.000010610 -0.000001927 -0.000002044 0.000007567 -0.000008437 -0.000000872 -0.000001091 0.000005841 -0.000004552 -0.000021013 -0.000014340 0.000010225 -0.000006661 -0.000006750 0.000001844 0.000079459 -0.000052553 -0.000020808 0.000003993 0.000001671 -0.000001285 -0.000001207 -0.000002258 -0.000001545 0.000000854 -0.000004594 0.000004838 0.000000247 -0.000004478 -0.000003302 -0.000000341 0.000006073 0.000002749 0.000002400 0.000002790 -0.000003568 -0.000000421 0.000005162 -0.000002100 -0.000001110 0.000004736 0.000003963 0.000001568 -0.000004905 0.000003750 -0.000000903 -0.000004253 -0.000004546 0.000001036 -0.000004924 0.000005699 -0.000000442 -0.000002784 -0.000003060 -0.000002393 0.000004977 0.000002838 -0.000001665 0.000002849 -0.000003988 0.000001091 0.000002308 -0.000003330 -0.000002428 0.000007068 0.000003243 0.000000767 -0.000006135 -0.000003980 0.000000834 -0.000004218 0.000003387 0.000003817 0.000001191 0.000007400 0.000005330 -0.000002299 -0.000008351 0.000001611 0.000002359 -0.000005739 -0.000001333 0.000005477 0.000001880 0.000000425 0.000010708 -0.000002298 -0.000017590 0.000018619 -0.000001595 0.000001272 -0.000004943 0.000001949 0.000000884 -0.000006256 -0.000005394 -0.000004957 -0.000003119 -0.000002259 -0.000001136 0.000003342 0.000001297 -0.000000672 0.000002023 -0.000005870 0.000006901 -0.000018567 0.000000563 236.20229999999987 AuxInfo=1/0/N:17,16,14,12,10,8,6,5,7,9,11,13,15,2,3,4,1/E:(15,16)/CRV:15.1,16.1/rA:45SOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000110626 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C13H28O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.20229999999987 0 1 AuxInfo=1/0/N:17,16,14,12,10,8,6,5,7,9,11,13,15,2,3,4,1/E:(15,16)/CRV:15.1,16.1/rA:45SOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11735.inp" -scrdir="/scratch/" chk=000110626-Freq.chk nprocshared=12 mem=21GB #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 000110626 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 32 16 16 16 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 1 1 31.9720718 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 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000196 0.000032 0.112857 0.024191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.913987e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1226.1591206811 234 532 234 73 73 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.20229999999987 AuxInfo=1/0/N:17,16,14,12,10,8,6,5,7,9,11,13,15,2,3,4,1/E:(15,16)/CRV:15.1,16.1/rA:45SOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.868160 0.000000 1.618849 2.854747 0.000000 1.618189 2.856685 2.792004 0.000000 7.980946 9.204235 8.350612 8.266911 0.000000 9.331419 10.418706 9.734740 9.672508 1.545376 0.000000 6.775144 7.840513 7.255117 7.199351 1.545433 2.580650 0.000000 10.562016 11.767632 10.888621 10.805183 2.581913 1.545296 3.964105 0.000000 5.403547 6.658107 5.852748 5.771295 2.579018 3.962149 1.545244 5.160930 0.000000 11.899818 12.999253 12.257660 12.192183 3.965089 2.582077 5.162727 1.545415 6.507744 0.000000 4.253842 5.269044 4.886834 4.845250 3.959643 5.156703 2.576054 6.504367 1.546256 7.738778 0.000000 13.144100 14.338356 13.443661 13.361255 5.164513 3.965468 6.510046 2.582601 7.743526 1.545431 9.070786 0.000000 2.839274 4.169536 3.478435 3.408623 5.146398 6.495574 3.953611 7.728293 2.567415 9.061046 1.551560 10.310878 0.000000 14.473896 15.581118 14.801653 14.734440 6.511576 5.164960 7.745609 3.966040 9.074795 2.582883 10.321659 1.545452 11.634680 0.000000 1.927134 2.754614 2.928366 2.924978 6.450902 7.683823 5.103175 9.016191 3.910424 10.265897 2.527122 11.589526 1.527202 12.848777 0.000000 15.726603 16.913081 16.007544 15.926247 7.747388 6.512091 9.077119 5.165478 10.326398 3.966405 11.644732 2.582878 12.893740 1.545929 14.166587 0.000000 17.044824 18.156936 17.351561 17.283330 9.073036 7.741634 10.322281 6.507181 11.643098 5.159559 12.898327 3.961480 14.205842 2.576679 15.425443 1.544133 0.000000 8.043680 9.349767 8.508670 8.109593 1.110050 2.179894 2.180643 2.809350 2.810271 4.252967 4.248908 5.281978 5.266096 6.691154 6.632794 7.826381 9.203530 0.000000 8.033616 9.369366 8.190051 8.386051 1.110054 2.179831 2.180638 2.811383 2.805355 4.252314 4.249032 5.282912 5.258911 6.689921 6.633393 7.826414 9.201947 1.775996 0.000000 9.477467 10.443438 10.050376 9.755602 2.180466 1.110229 2.808225 2.179838 4.251531 2.811732 5.273176 4.253492 6.679408 5.284337 7.761496 6.692063 7.821875 2.536544 3.095598 0.000000 9.470416 10.463109 9.783295 9.987675 2.180163 1.110246 2.810088 2.179823 4.249320 2.808991 5.275234 4.252107 6.675152 5.280881 7.763983 6.689723 7.818087 3.095433 2.534141 1.776053 0.000000 6.968123 7.901217 7.324108 7.620020 2.179674 2.806315 1.110061 4.250067 2.180835 5.277087 2.807187 6.686479 4.244881 7.820713 5.224988 9.203238 10.377130 3.095519 2.537090 3.126842 2.578257 0.000000 6.973857 7.873445 7.672744 7.307934 2.179638 2.810860 1.110052 4.251685 2.181328 5.282405 2.802502 6.689519 4.247790 7.826621 5.219445 9.207331 10.383415 2.533128 3.095488 2.581191 3.137464 1.776694 0.000000 10.610732 11.882485 11.012142 10.686479 2.812340 2.180344 4.252939 1.110225 5.281725 2.179909 6.685209 2.810521 7.809771 4.253702 9.148032 5.283008 6.687124 2.582759 3.137990 2.534389 3.095613 4.785515 4.442846 0.000000 10.601290 11.897217 10.765544 10.895259 2.809299 2.180255 4.252260 1.110220 5.276954 2.179908 6.684441 2.811253 7.803089 4.253083 9.147550 5.283048 6.686216 3.129893 2.581662 3.095553 2.536594 4.445394 4.786345 1.775809 0.000000 5.492320 6.856378 6.070783 5.540443 2.806628 4.251101 2.180613 5.278645 1.109390 6.688428 2.181018 7.823112 2.795176 9.205998 4.201661 10.386796 11.746632 2.580808 3.125099 4.447917 4.784687 3.096173 2.538478 5.163561 5.452860 0.000000 5.480979 6.882316 5.620707 5.943576 2.811374 4.250850 2.180395 5.282155 1.109414 6.687798 2.181232 7.825317 2.786870 9.204891 4.202686 10.387959 11.745175 3.140770 2.580626 4.786418 4.439429 2.533140 3.096369 5.466926 5.162279 1.776680 0.000000 12.015588 13.019663 12.510584 12.259595 4.253758 2.810393 5.280461 2.180314 6.688680 1.110274 7.817363 2.180077 9.194563 2.812132 10.324750 4.254560 5.277749 4.447982 4.787440 2.582969 3.130865 5.453816 5.164160 2.536010 3.095603 6.816629 7.041130 0.000000 12.007714 13.033766 12.294453 12.442344 4.251997 2.810893 5.280516 2.180076 6.685307 1.110292 7.817315 2.180063 9.189342 2.810642 10.324934 4.253747 5.276008 4.786460 4.442702 3.136296 2.580513 5.158768 5.463259 3.095444 2.534980 7.038533 6.807538 1.775829 0.000000 4.555031 5.356804 4.991801 5.450375 4.247469 5.272076 2.802669 6.682525 2.181289 7.814795 1.109035 9.198300 2.189467 10.377623 2.762100 11.743401 12.941883 4.783032 4.444946 5.446366 5.154510 2.576257 3.121392 7.035876 6.810582 3.095905 2.537967 7.933371 7.735015 0.000000 4.558510 5.316596 5.484012 4.995081 4.248999 5.280107 2.810272 6.685781 2.181003 7.823235 1.109076 9.203032 2.190391 10.386529 2.753486 11.749290 12.951145 4.437408 4.784476 5.160653 5.464327 3.141825 2.579467 6.807108 7.038212 2.530625 3.095857 7.743619 7.948264 1.779684 0.000000 13.175043 14.444467 13.343588 13.433289 5.281240 4.253112 6.689075 2.810490 7.820720 2.180260 9.200357 1.110308 10.366450 2.179950 11.691561 2.811082 4.250056 5.458126 5.163674 4.787649 4.445999 6.812362 7.041130 3.132254 2.582016 7.940764 7.744280 3.095708 2.536316 9.291634 9.461768 0.000000 13.183993 14.433262 13.544854 13.266138 5.284354 4.253896 6.690410 2.812266 7.825322 2.180363 9.201885 1.110318 10.372809 2.179922 11.692943 2.810708 4.250161 5.165901 5.465028 4.445596 4.787121 7.039515 6.812798 2.583145 3.136161 7.746694 7.952281 2.535192 3.095780 9.458676 9.291833 1.775837 0.000000 3.006911 4.482935 3.832395 3.005105 5.262490 6.674599 4.241878 7.805600 2.795610 9.190256 2.186122 10.368918 1.106656 11.735736 2.170535 12.940256 14.289165 5.146215 5.432974 6.806264 7.026551 4.778938 4.443234 7.728944 7.920221 2.565436 3.109306 9.287605 9.447708 3.101641 2.543366 10.454615 10.312055 0.000000 2.996960 4.520597 3.083393 3.714938 5.268449 6.673204 4.240406 7.809964 2.802950 9.188623 2.184776 10.371832 1.106917 11.733730 2.172015 12.941997 14.286841 5.456847 5.145045 7.029198 6.790995 4.427569 4.780160 7.940155 7.726677 3.135774 2.564440 9.451134 9.272850 2.532951 3.101403 10.308654 10.471168 1.785326 0.000000 14.563644 15.610982 14.832867 14.943005 6.691151 5.284344 7.825764 4.254730 9.203931 2.813006 10.381759 2.181066 11.735821 1.110346 12.897042 2.179833 2.802576 7.043255 6.813217 5.465538 5.164272 7.742526 7.951181 4.788809 4.446098 9.464364 9.293004 3.137164 2.583760 10.318769 10.482284 2.536133 3.096184 11.939354 11.800585 0.000000 14.571530 15.600335 15.014004 14.792754 6.693443 5.284723 7.826646 4.255804 9.207646 2.812857 10.382852 2.181192 11.741228 1.110333 12.898033 2.179786 2.802994 6.819201 7.044259 5.168201 5.460383 7.942814 7.749392 4.449084 4.789208 9.301990 9.466894 2.585233 3.134423 10.469135 10.328849 3.096284 2.536565 11.814552 11.942642 1.775839 0.000000 2.418891 2.796981 2.995345 3.768128 6.746581 7.885205 5.341746 9.265028 4.305750 10.448097 2.869068 11.811275 2.223114 13.019259 1.101346 14.370776 15.587818 7.094031 6.868798 8.005889 7.809321 5.231097 5.519864 9.521838 9.354919 4.829989 4.490260 10.539670 10.389827 2.655038 3.193218 11.881692 12.014337 3.121205 2.553716 12.973584 13.094881 0.000000 2.419611 2.730432 3.763143 3.041425 6.747407 7.894358 5.350922 9.267502 4.304947 10.457482 2.878032 11.815247 2.221706 13.029001 1.101300 14.375983 15.597879 6.857335 7.094554 7.816851 8.027991 5.546836 5.235825 9.348120 9.523085 4.475374 4.829233 10.399725 10.557967 3.222039 2.656687 12.016308 11.878938 2.542984 3.120669 13.110970 12.984894 1.818332 0.000000 15.757196 16.990714 16.089949 15.843864 7.825074 6.688803 9.204473 5.281423 10.385125 4.251445 11.744274 2.809100 12.940547 2.178312 14.248446 1.109290 2.181987 7.745923 7.947944 6.812837 7.039055 9.459938 9.294338 5.163171 5.460529 10.326707 10.481308 4.444138 4.785399 11.945527 11.816037 3.132434 2.580028 12.892047 13.019064 3.093575 2.533256 14.535218 14.425450 0.000000 15.749243 16.999907 15.920475 15.983417 7.822461 6.687989 9.203168 5.279906 10.381180 4.251124 11.742732 2.808368 12.934991 2.178266 14.246961 1.109278 2.182163 7.943011 7.743320 7.040498 6.811679 9.292055 9.462645 5.457669 5.161665 10.472387 10.323916 4.785828 4.444247 11.813550 11.949781 2.579649 3.130740 13.005728 12.888270 2.533777 3.093501 14.425575 14.538412 1.774527 0.000000 17.924158 19.088005 18.201864 18.124292 9.943384 8.672367 11.247970 7.362366 12.521869 6.099814 13.821026 4.781602 15.089133 3.540392 16.346148 2.204997 1.105645 10.020305 10.019774 8.791672 8.788867 11.335727 11.340641 7.465421 7.465275 12.584289 12.584476 6.267254 6.266338 13.892526 13.899672 4.939193 4.938563 15.139109 15.139372 3.819713 3.819261 16.531008 16.537952 2.530050 2.531333 0.000000 17.165875 18.212759 17.570477 17.369955 9.241788 7.860955 10.422230 6.724104 11.784769 5.317035 12.986387 4.283569 14.331316 2.842483 15.505549 2.197958 1.106525 9.332738 9.498491 7.783847 7.980267 10.509273 10.365034 6.847026 7.073247 11.858591 11.988399 5.200883 5.494910 13.055131 12.944482 4.813934 4.473076 14.391044 14.496238 3.163322 2.615658 15.690682 15.600445 2.548481 3.108345 1.787381 0.000000 17.160206 18.223242 17.416035 17.499687 9.241136 7.862018 10.422854 6.724361 11.782908 5.318486 12.986782 4.284262 14.327942 2.843972 15.505982 2.198081 1.106517 9.499363 9.328285 7.987001 7.781126 10.359382 10.519050 7.074328 6.844948 11.987956 11.851693 5.499410 5.200616 12.935629 13.069326 4.472594 4.814618 14.495170 14.379730 2.616865 3.166237 15.590423 15.707480 3.108276 2.547764 1.787357 1.785642 0.000000 2.376146 0.999744 3.068530 3.093335 10.102084 11.352718 8.772170 12.675677 7.537127 13.934732 6.196276 15.252766 5.001617 16.517577 3.669492 17.831800 19.094207 10.215303 10.228662 11.397114 11.411080 8.849630 8.829348 12.766889 12.776633 7.686340 7.704143 13.971596 13.981117 6.304027 6.274575 15.336284 15.329194 5.226901 5.253419 16.557745 16.550913 3.721448 3.676545 17.894345 17.900061 20.013835 19.162128 19.169316 0.000000 C13H28O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.20229999999987 AuxInfo=1/0/N:17,16,14,12,10,8,6,5,7,9,11,13,15,2,3,4,1/E:(15,16)/CRV:15.1,16.1/rA:45SOO1O1CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s13;s14;s16;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3587746 0.0524422 0.0521828 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= 13203 NPrTT= 63986 LenC2= 9177 LenP2D= 28072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.11D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 201 202 204 204 205 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1133.88139425435 -1134.11706163341 -0.235667379063 -1134.14516658433 -0.028104950919 -1132.68022560251 1.464940981821 -1134.56156813003 -1.881342527528 -1134.51468430284 0.046883827199 -1134.61988667399 -0.105202371150 -1134.69749234122 -0.077605667233 -1134.70745749119 -0.009965149973 -1134.70824206855 -0.000784577360 -1134.70832956149 -0.000087492942 -1134.70874742922 -0.000417867722 -1134.70874589313 0.000001536089 -1134.70874751911 -0.000001625979 -1134.70874784639 -0.000000327284 -1134.70874782252 0.000000023868 -1134.70874786962 -0.000000047102 -1134.70874787034 -0.000000000717 -1134.70874787038 -0.000000000037 -1134.70874787040 -0.000000000023 -1134.70874787 20 1.129776773396e+03 -5.113172726669e+03 1.622528084721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384677596. IVT= 187516 IEndB= 187516 NGot= 2818572288 MDV= 2440383513 LenX= 2440383513 LenY= 2440328316 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= 27495 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384503288. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.48D+02 6.64D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 2.91D+02 4.81D+00. 135 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 8.34D-01 2.02D-01. 132 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 5.46D-04 3.75D-03. 56 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 3.06D-08 1.64D-05. 5 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.05D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 4.28D-16 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 8.32D-15 Solved reduced A of dimension 600 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.917 -0.453 154.213 -0.118 0.012 147.204 297.968 -7.526 311.160 -1.289 0.773 330.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2082.699S Wed Aug 9 21:14:10 2017 -88.31418 -18.80463 -18.78458 -18.78449 -9.97068 -9.92880 -9.91613 -9.90314 -9.89676 -9.89218 -9.88944 -9.88732 -9.88659 -9.88607 -9.88498 -9.88431 -9.87825 -7.90507 -5.92471 -5.92410 -5.92173 -1.00083 -0.92025 -0.89815 -0.76734 -0.73561 -0.72349 -0.70615 -0.68370 -0.65759 -0.62895 -0.59875 -0.57041 -0.55110 -0.53263 -0.51905 -0.51093 -0.50768 -0.48102 -0.46499 -0.45224 -0.43475 -0.42405 -0.41270 -0.40113 -0.39980 -0.38425 -0.38339 -0.37369 -0.36984 -0.36797 -0.36170 -0.34987 -0.33939 -0.33444 -0.32846 -0.31996 -0.31047 -0.30392 -0.29605 -0.29188 -0.29068 -0.28682 -0.28401 -0.28088 -0.27674 -0.27658 -0.27430 -0.27094 -0.26000 -0.25788 -0.25260 -0.24642 -0.12328 -0.06533 -0.01330 0.01572 0.04364 0.06778 0.07584 0.07970 0.08350 0.08972 0.09327 0.10099 0.11384 0.11451 0.11971 0.13753 0.13766 0.14059 0.14173 0.14549 0.14976 0.15159 0.15975 0.16676 0.17165 0.17563 0.17943 0.17996 0.18066 0.18182 0.18659 0.19431 0.19445 0.19794 0.20493 0.20746 0.21141 0.21739 0.23140 0.23319 0.23838 0.24384 0.24411 0.26116 0.26591 0.26880 0.27987 0.28015 0.29075 0.29351 0.30222 0.30579 0.30755 0.31076 0.31629 0.32749 0.33322 0.34987 0.35344 0.36656 0.36836 0.38092 0.38419 0.40686 0.40950 0.41003 0.41741 0.42847 0.45368 0.45561 0.45860 0.47753 0.48222 0.48744 0.49929 0.50607 0.51040 0.51344 0.53277 0.54098 0.54422 0.55271 0.56521 0.59185 0.59694 0.60476 0.62489 0.63708 0.69879 0.73671 0.74073 0.75205 0.77697 0.78648 0.80937 0.83255 0.83871 0.85492 0.86710 0.89224 0.91603 0.93716 0.94128 0.95880 0.96249 0.96833 0.97405 0.99357 0.99388 0.99637 1.01787 1.02128 1.02385 1.04354 1.07697 1.08264 1.08845 1.09535 1.10566 1.12261 1.12650 1.13497 1.14318 1.16161 1.17040 1.17594 1.17631 1.17825 1.19165 1.21747 1.22087 1.26696 1.32026 1.32539 1.36920 1.37453 1.42345 1.48914 1.55930 1.58563 5.04796 5.05159 5.06079 7.23733 22.46547 22.50604 22.54104 22.56585 22.58796 22.60934 22.62867 22.64420 22.65799 22.67058 22.68182 22.68886 22.69243 41.35811 41.39722 41.43707 191.45521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S O O O 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 H H 1.032798 -0.575336 -0.517754 -0.518251 -0.386674 -0.385787 -0.385454 -0.385136 -0.383807 -0.382084 -0.375944 -0.372991 -0.328305 -0.353457 -0.607422 -0.356708 -0.696389 0.196408 0.196272 0.194336 0.194271 0.196381 0.196348 0.194060 0.193970 0.202870 0.202495 0.192222 0.192136 0.205746 0.205261 0.189782 0.189821 0.238038 0.235658 0.187704 0.187730 0.291084 0.291796 0.194937 0.194962 0.215428 0.209609 0.209648 0.379725 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 S O O O C C C C C C C C C C C C C 1.032798 -0.195610 -0.517754 -0.518251 0.006007 0.002820 0.007275 0.002895 0.021557 0.002275 0.035064 0.006613 0.145391 0.021977 -0.024543 0.033190 -0.061704 0.00000 1.29418780e+00 1.00565092e+00 -3.85451599e-02 2.49916661e+02 -4.52661037e-01 1.54212672e+02 -1.17732495e-01 1.21752548e-02 1.47203853e+02 -2.2248 -0.0015 0.0005 0.0021 5.1234 9.4942 14.2614 19.1860 28.1459 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8451 19.1762 26.6649 45.0516 48.4579 53.7652 70.6792 80.4068 95.9241 100.7297 113.1214 120.7268 132.5491 140.8809 153.3705 158.0779 159.9689 174.6900 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