Gaussian 09 GINC-KIMIK2064 CBGUSER 000278209 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:15,12,10,13,14,8,16,9,4,11,6,5,7,3,2,1/CRV:10.3,12.3/rA:40OOCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4s6;s3;s5s6;s8;s5;s3;s10s11;s6;s11;s2s14;s4;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12083.inp" -scrdir="/scratch/" chk=000278209.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 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 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 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 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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 7 37 16 40 4 5 8 12 7 17 18 9 11 7 9 14 19 20 10 21 22 23 24 13 25 26 13 15 27 28 29 30 31 16 32 33 34 35 36 38 39 1.4467 0.9727 1.4365 0.976 1.5511 1.5263 1.5527 1.5426 1.5276 1.1062 1.109 1.509 1.3463 1.5487 1.5406 1.5368 1.117 1.1128 1.5295 1.1075 1.1046 1.1095 1.1124 1.5322 1.1055 1.1074 1.5078 1.4999 1.096 1.0938 1.0941 1.1107 1.1081 1.5283 1.1103 1.1109 1.0982 1.0978 1.1012 1.1043 1.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 16 4 4 4 5 5 8 3 3 3 7 7 17 3 3 9 7 7 7 9 9 14 1 1 1 4 4 6 3 3 3 10 10 21 5 5 5 6 6 23 8 8 8 13 13 25 5 5 13 3 3 3 27 27 28 10 10 10 11 11 30 6 6 6 16 16 32 11 11 11 34 34 35 2 2 2 14 14 38 1 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 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 37 40 5 8 12 8 12 12 7 17 18 17 18 18 9 11 11 9 14 19 14 19 19 4 6 20 6 20 20 10 21 22 21 22 22 6 23 24 23 24 24 13 25 26 25 26 26 13 15 15 27 28 29 28 29 29 11 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 14 38 39 38 39 39 110.7292 110.6839 110.1453 106.9579 110.152 111.5662 108.8287 109.1753 112.5031 110.5158 110.1453 109.4703 108.7403 105.1936 114.8997 123.0327 122.0291 108.126 111.4555 108.0869 111.8939 108.4482 108.7174 104.0501 110.6286 107.316 112.7071 111.56 110.2879 111.5017 109.7228 109.9708 109.2221 110.3978 105.8658 113.0202 108.738 110.662 109.892 108.9454 105.2976 109.959 110.3303 110.1675 110.2109 109.9965 106.1127 123.2646 123.6496 113.0829 110.7586 111.8857 111.5465 107.2604 107.6614 107.5121 112.7009 109.8686 109.6463 108.4984 110.1711 105.7122 112.1358 109.4738 109.9772 110.4637 109.4525 105.1022 111.4505 110.9951 112.5423 107.6248 106.6565 107.3031 110.8918 108.4901 102.3527 112.4611 112.5404 109.5804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 37 37 37 40 40 40 5 5 5 8 8 8 12 12 12 4 4 8 8 12 12 4 4 4 5 5 5 12 12 12 4 4 4 5 5 5 8 8 8 3 3 3 17 17 17 18 18 18 3 3 3 11 11 11 3 3 9 9 9 9 9 14 14 14 19 19 19 7 7 7 14 14 14 19 19 19 7 7 7 9 9 9 19 19 19 3 3 3 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 5 5 5 15 15 15 5 5 5 13 13 13 6 6 6 32 32 32 33 33 33 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 7 7 7 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 6 20 14 38 39 7 17 18 7 17 18 7 17 18 9 11 9 11 9 11 10 21 22 10 21 22 10 21 22 27 28 29 27 28 29 27 28 29 1 6 20 1 6 20 1 6 20 6 23 24 6 23 24 13 15 13 15 1 4 20 1 4 20 1 4 20 5 23 24 5 23 24 5 23 24 16 32 33 16 32 33 16 32 33 13 25 26 13 25 26 13 25 26 11 30 31 11 30 31 11 30 31 10 30 31 10 30 31 34 35 36 34 35 36 2 38 39 2 38 39 2 38 39 179.5706 -59.1377 61.2233 54.4417 -69.5341 174.682 -50.3072 -173.0074 71.1858 -171.7192 65.5806 -50.2262 69.7465 -52.9537 -168.7605 49.7422 -132.4767 168.366 -13.8529 -71.1082 106.6729 164.3634 43.2229 -72.8351 43.8537 -77.2868 166.6552 -76.4689 162.3906 46.3327 179.5997 -60.7818 59.6993 -59.554 60.0645 -179.4544 62.4346 -177.9469 -57.4658 175.8305 55.9356 -68.779 -60.8833 179.2218 54.5071 53.5404 -66.3545 168.9309 -53.8274 68.4833 -176.3233 128.3668 -109.3225 5.8709 0.5746 179.9041 178.2006 -2.47 -172.2129 -56.1904 69.2173 -48.8302 67.1922 -167.4 70.581 -173.3965 -47.9888 54.4878 -67.1753 177.9366 -68.6291 169.7078 54.8197 171.4607 49.7976 -65.0905 156.0222 33.0538 -81.9441 -82.7664 154.2652 39.2673 36.9859 -85.9825 159.0196 -61.2457 176.9832 60.1509 60.1861 -61.585 -178.4172 176.1975 54.4263 -62.4059 46.7082 -74.4138 169.8167 168.5504 47.4284 -68.3411 -74.7907 164.0873 48.3178 -17.3442 104.5554 -140.1595 163.2626 -74.8378 40.4472 -131.4571 108.5934 -11.6865 47.9334 -72.016 167.7041 173.6781 -64.6452 59.7028 -63.9141 57.7626 -177.8894 51.3456 173.0223 -62.6297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51768 LenC2= 9851 LenP2D= 32677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.54D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00195 0.00243 0.00344 0.00460 0.00559 0.00621 0.00632 0.00853 0.01068 0.01217 0.01415 0.01506 0.02610 0.02939 0.03012 0.03292 0.03540 0.03837 0.04218 0.04274 0.04416 0.04633 0.04714 0.04836 0.04840 0.04872 0.05151 0.05212 0.05315 0.05523 0.05572 0.05808 0.05817 0.06204 0.06402 0.06797 0.06873 0.07191 0.07337 0.07695 0.07873 0.08287 0.08321 0.08496 0.08529 0.09038 0.09485 0.09640 0.10215 0.11690 0.11849 0.12149 0.12261 0.13943 0.14052 0.15154 0.15667 0.15953 0.15971 0.16000 0.16016 0.16069 0.16139 0.16198 0.16503 0.17127 0.18701 0.19614 0.21318 0.22239 0.23126 0.25933 0.26472 0.26951 0.27404 0.28206 0.28436 0.28502 0.28635 0.28931 0.29527 0.29643 0.30104 0.31162 0.31505 0.31871 0.32342 0.32478 0.32509 0.32543 0.32655 0.32724 0.32756 0.32829 0.32876 0.32958 0.32988 0.33080 0.33132 0.33163 0.33197 0.33471 0.33847 0.33919 0.34309 0.34405 0.34546 0.35184 0.39142 0.40775 0.51945 0.52606 0.59788 RFO step: Lambda=-3.31010052D-08. 1 2 3 0.00123462 0.00000199 0.00000000 0.00000187 0.00000003 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.79506 1.87370 2.78322 1.87273 2.95957 2.92489 2.93992 2.95091 2.89640 2.09202 2.09137 2.88627 2.59029 2.93126 2.94995 2.92867 2.10645 2.10314 2.90961 2.09644 2.09368 2.09935 2.08250 2.91113 2.09166 2.09246 2.88887 2.87600 2.08679 2.08692 2.09185 2.10177 2.09738 2.90828 2.09784 2.09011 2.09314 2.09581 2.08171 2.10402 2.08575 1.89371 1.89228 1.91092 1.87482 1.91041 1.94291 1.92122 1.90280 1.98741 1.90921 1.91177 1.90027 1.88606 1.86511 1.99223 2.14140 2.14952 1.87840 1.97007 1.87784 1.96235 1.88111 1.89041 1.85424 1.96429 1.90018 1.94895 1.91696 1.87889 1.95958 1.90220 1.90417 1.89275 1.93738 1.86504 1.96481 1.91035 1.94593 1.88408 1.91171 1.84191 1.90907 1.92920 1.92342 1.92343 1.91595 1.86242 2.13884 2.18158 1.96275 1.93518 1.96232 1.92271 1.87325 1.88965 1.87807 1.98561 1.91564 1.92542 1.89412 1.89782 1.83922 1.96507 1.89586 1.92376 1.90594 1.89667 1.87433 1.91800 1.93620 1.99200 1.85824 1.87320 1.88034 1.96592 1.92894 1.81213 1.91961 1.94652 1.88702 3.05872 -1.08644 0.99518 0.94269 -1.21227 3.05110 -0.87200 -3.00238 1.24191 -2.98410 1.16871 -0.87019 1.23543 -0.89495 -2.93385 0.85612 -2.29390 2.92644 -0.22358 -1.24473 1.88844 2.87579 0.77843 -1.25213 0.78395 -1.31341 2.93921 -1.33882 2.84701 0.81644 3.06269 -1.12338 0.97122 -1.11933 0.97778 3.07238 1.01655 3.11366 -1.07492 3.13655 0.98884 -1.09423 -1.01134 3.12414 1.04107 1.00837 -1.13934 3.06077 -0.96268 1.13267 -3.11928 2.18739 -2.00045 0.03078 -0.04278 3.10358 3.08963 -0.04719 -3.09202 -1.00827 1.09719 -0.91637 1.16738 -3.01035 1.16828 -3.03115 -0.92569 0.99904 -1.11141 -3.10864 -1.18125 2.99148 0.99426 3.01977 0.90932 -1.08790 2.76034 0.64719 -1.40192 -1.39376 2.77628 0.72716 0.68296 -1.43018 2.80388 -1.07835 3.08398 1.02955 1.02449 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0.00013 0.00001 -0.00009 -0.00003 -0.00006 0.00003 -0.00006 -0.00005 0.00003 -0.00006 0.00011 0.00010 0.00002 0.00002 -0.00005 -0.00008 -0.00001 0.00001 0.00011 -0.00001 -0.00015 -0.00002 0.00006 0.00004 -0.00009 0.00003 0.00005 -0.00003 0.00000 0.00005 -0.00008 0.00003 -0.00014 0.00005 0.00001 0.00003 0.00002 0.00005 0.00002 0.00011 -0.00002 0.00002 -0.00011 -0.00002 -0.00035 0.00009 -0.00001 0.00009 0.00000 0.00021 -0.00001 0.00014 -0.00012 -0.00002 -0.00003 0.00003 0.00013 -0.00001 -0.00002 0.00001 -0.00013 0.00001 0.00228 0.00230 0.00236 0.00073 0.00063 0.00063 -0.00048 -0.00044 -0.00051 -0.00033 -0.00029 -0.00036 -0.00031 -0.00027 -0.00034 0.00028 0.00061 0.00010 0.00044 0.00014 0.00047 -0.00042 -0.00043 -0.00044 -0.00017 -0.00018 -0.00019 -0.00033 -0.00034 -0.00035 -0.00053 -0.00056 -0.00047 -0.00057 -0.00060 -0.00050 -0.00053 -0.00055 -0.00046 0.00039 0.00043 0.00032 0.00038 0.00042 0.00031 0.00055 0.00059 0.00047 0.00018 0.00007 0.00020 -0.00016 -0.00027 -0.00014 -0.00066 -0.00042 -0.00029 -0.00006 0.00000 0.00002 0.00003 0.00000 0.00002 0.00003 0.00001 0.00003 0.00004 -0.00039 -0.00043 -0.00041 -0.00053 -0.00056 -0.00055 -0.00038 -0.00041 -0.00040 -0.00101 -0.00095 -0.00125 -0.00093 -0.00087 -0.00117 -0.00106 -0.00101 -0.00130 0.00012 0.00009 0.00012 0.00018 0.00014 0.00018 0.00009 0.00005 0.00009 -0.00034 -0.00045 -0.00048 -0.00040 -0.00051 -0.00054 -0.00038 -0.00049 -0.00052 0.00058 0.00074 0.00067 0.00037 0.00053 0.00046 -0.00415 -0.00421 -0.00427 -0.00394 -0.00399 -0.00406 -0.00115 -0.00106 -0.00112 -0.00120 -0.00112 -0.00118 -0.00090 -0.00082 -0.00088 2.79514 1.87371 2.78332 1.87272 2.95967 2.92482 2.93989 2.95094 2.89636 2.09198 2.09136 2.88623 2.59031 2.93110 2.95014 2.92883 2.10648 2.10315 2.90963 2.09645 2.09368 2.09932 2.08247 2.91113 2.09166 2.09244 2.88884 2.87609 2.08676 2.08688 2.09182 2.10175 2.09739 2.90833 2.09779 2.09007 2.09308 2.09582 2.08171 2.10397 2.08576 1.89364 1.89234 1.91075 1.87479 1.91053 1.94289 1.92139 1.90275 1.98725 1.90927 1.91166 1.90030 1.88618 1.86518 1.99234 2.14142 2.14940 1.87844 1.97020 1.87785 1.96226 1.88107 1.89035 1.85427 1.96423 1.90012 1.94898 1.91690 1.87900 1.95968 1.90222 1.90419 1.89270 1.93729 1.86503 1.96482 1.91045 1.94592 1.88394 1.91169 1.84197 1.90911 1.92911 1.92345 1.92348 1.91592 1.86243 2.13889 2.18151 1.96278 1.93504 1.96237 1.92272 1.87328 1.88967 1.87812 1.98562 1.91575 1.92540 1.89414 1.89772 1.83920 1.96472 1.89595 1.92375 1.90603 1.89668 1.87454 1.91799 1.93634 1.99188 1.85822 1.87317 1.88037 1.96604 1.92892 1.81211 1.91962 1.94639 1.88703 3.06100 -1.08414 0.99755 0.94341 -1.21164 3.05173 -0.87248 -3.00282 1.24140 -2.98442 1.16842 -0.87054 1.23512 -0.89522 -2.93418 0.85639 -2.29328 2.92654 -0.22314 -1.24460 1.88891 2.87537 0.77800 -1.25258 0.78378 -1.31360 2.93902 -1.33914 2.84666 0.81609 3.06216 -1.12394 0.97075 -1.11990 0.97718 3.07188 1.01603 3.11311 -1.07538 3.13694 0.98927 -1.09391 -1.01096 3.12456 1.04138 1.00891 -1.13875 3.06125 -0.96250 1.13274 -3.11907 2.18722 -2.00072 0.03065 -0.04344 3.10316 3.08934 -0.04725 -3.09202 -1.00825 1.09722 -0.91637 1.16740 -3.01031 1.16830 -3.03112 -0.92565 0.99865 -1.11184 -3.10905 -1.18178 2.99092 0.99371 3.01940 0.90891 -1.08830 2.75933 0.64624 -1.40317 -1.39469 2.77541 0.72599 0.68190 -1.43119 2.80258 -1.07823 3.08407 1.02967 1.02466 -1.09622 3.13256 3.06836 0.94747 -1.10692 0.78707 -1.33898 2.92501 2.91135 0.78530 -1.23390 -1.32541 2.83172 0.81253 -0.24969 1.88829 -2.40279 2.88747 -1.25774 0.73437 -2.39356 1.83938 -0.28867 0.75260 -1.29765 2.85749 3.09981 -1.02316 1.07023 -1.07606 1.08416 -3.10564 0.96380 3.12402 -1.06578 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.009930 0.001235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.128975e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 7 37 16 40 4 5 8 12 7 17 18 9 11 7 9 14 19 20 10 21 22 23 24 13 25 26 13 15 27 28 29 30 31 16 32 33 34 35 36 38 39 1.4791 0.9915 1.4728 0.991 1.5661 1.5478 1.5557 1.5616 1.5327 1.1071 1.1067 1.5273 1.3707 1.5512 1.561 1.5498 1.1147 1.1129 1.5397 1.1094 1.1079 1.1109 1.102 1.5405 1.1069 1.1073 1.5287 1.5219 1.1043 1.1044 1.107 1.1122 1.1099 1.539 1.1101 1.106 1.1076 1.1091 1.1016 1.1134 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 16 4 4 4 5 5 8 3 3 3 7 7 17 3 3 9 7 7 7 9 9 14 1 1 1 4 4 6 3 3 3 10 10 21 5 5 5 6 6 23 8 8 8 13 13 25 5 5 13 3 3 3 27 27 28 10 10 10 11 11 30 6 6 6 16 16 32 11 11 11 34 34 35 2 2 2 14 14 38 1 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 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 37 40 5 8 12 8 12 12 7 17 18 17 18 18 9 11 11 9 14 19 14 19 19 4 6 20 6 20 20 10 21 22 21 22 22 6 23 24 23 24 24 13 25 26 25 26 26 13 15 15 27 28 29 28 29 29 11 30 31 30 31 31 16 32 33 32 33 33 34 35 36 35 36 36 14 38 39 38 39 39 108.5017 108.4199 109.4879 107.4195 109.4585 111.3207 110.0778 109.0224 113.8705 109.3895 109.5366 108.8777 108.0631 106.8628 114.1466 122.693 123.1586 107.6244 112.8766 107.5924 112.4341 107.7794 108.3125 106.2403 112.5457 108.872 111.6664 109.8339 107.6524 112.2754 108.9881 109.101 108.4467 111.0034 106.8591 112.5752 109.4547 111.4935 107.95 109.533 105.5335 109.3814 110.5352 110.2041 110.2044 109.7761 106.709 122.5467 124.9955 112.4573 110.8776 112.4326 110.1632 107.3292 108.2691 107.6053 113.767 109.758 110.3185 108.5253 108.7373 105.3796 112.5901 108.625 110.2233 109.2025 108.6714 107.3912 109.8933 110.936 114.1333 106.4691 107.3265 107.7355 112.6387 110.5199 103.8274 109.9857 111.5273 108.1181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 37 37 37 40 40 40 5 5 5 8 8 8 12 12 12 4 4 8 8 12 12 4 4 4 5 5 5 12 12 12 4 4 4 5 5 5 8 8 8 3 3 3 17 17 17 18 18 18 3 3 3 11 11 11 3 3 9 9 9 9 9 14 14 14 19 19 19 7 7 7 14 14 14 19 19 19 7 7 7 9 9 9 19 19 19 3 3 3 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 5 5 5 15 15 15 5 5 5 13 13 13 6 6 6 32 32 32 33 33 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 7 7 7 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 6 20 14 38 39 7 17 18 7 17 18 7 17 18 9 11 9 11 9 11 10 21 22 10 21 22 10 21 22 27 28 29 27 28 29 27 28 29 1 6 20 1 6 20 1 6 20 6 23 24 6 23 24 13 15 13 15 1 4 20 1 4 20 1 4 20 5 23 24 5 23 24 5 23 24 16 32 33 16 32 33 16 32 33 13 25 26 13 25 26 13 25 26 11 30 31 11 30 31 11 30 31 10 30 31 10 30 31 34 35 36 34 35 36 2 38 39 2 38 39 2 38 175.2519 -62.2484 57.0198 54.012 -69.4581 174.8153 -49.9619 -172.0236 71.1562 -170.9762 66.9621 -49.8581 70.7849 -51.2767 -168.0969 49.052 -131.4306 167.6726 -12.81 -71.3178 108.1995 164.7709 44.6008 -71.7419 44.9171 -75.253 168.4044 -76.7085 163.1214 46.7788 175.4794 -64.3648 55.6468 -64.133 56.0227 176.0343 58.2441 178.3999 -61.5885 179.7109 56.6565 -62.6948 -57.9455 179.0001 59.6489 57.7751 -65.2793 175.3694 -55.1572 64.8975 -178.7215 125.3279 -114.6173 1.7637 -2.4512 177.8222 177.0228 -2.7039 -177.1598 -57.7697 62.8642 -52.5042 66.886 -172.4802 66.9377 -173.6722 -53.0384 57.2408 -63.6792 -178.1117 -67.6807 171.3994 56.9668 173.0202 52.1003 -62.3323 158.1557 37.0815 -80.3244 -79.8568 159.069 41.6631 39.1308 -81.9434 160.6507 -61.785 176.699 58.9888 58.6987 -62.8173 179.4724 175.799 54.283 -63.4272 45.1151 -76.6919 167.618 166.8306 45.0236 -70.6665 -75.9188 162.2742 46.5841 -14.3392 108.1486 -137.7079 165.4185 -72.0937 42.0498 -136.903 105.6297 -16.2944 43.3463 -74.1209 163.9549 177.6716 -58.5618 61.3839 -61.5847 62.1819 -177.8724 55.2734 179.0399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:15,12,10,13,14,8,16,9,4,11,6,5,7,3,2,1/CRV:10.3,12.3/rA:40OOCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4s6;s3;s5s6;s8;s5;s3;s10s11;s6;s11;s2s14;s4;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.009342 0.000000 3.761382 5.942829 0.000000 2.345112 5.469416 1.551141 0.000000 4.219286 5.037598 1.526335 2.523197 0.000000 2.463721 3.806179 3.032299 2.560981 2.543349 0.000000 1.446666 4.972441 2.559990 1.527637 2.923266 1.548686 0.000000 4.823950 6.676591 1.552733 2.494392 2.546170 4.386795 3.879126 0.000000 3.787419 4.473303 2.558543 2.947147 1.508974 1.540595 2.501280 3.911055 0.000000 6.161791 7.248539 2.547778 3.856921 2.877321 5.247303 5.064668 1.529471 4.369779 0.000000 5.428066 5.251109 2.526336 3.663754 1.346260 3.647610 4.215865 2.865059 2.498839 2.530647 0.000000 4.403280 7.167365 1.542565 2.536572 2.495790 3.773835 3.128599 2.522683 3.127930 3.168909 3.458022 0.000000 6.329500 6.319852 3.005388 4.256005 2.512463 4.930949 5.202109 2.507373 3.910488 1.532233 1.507751 3.898257 0.000000 2.862893 2.442268 3.742004 3.124372 3.135117 1.536773 2.549743 4.730524 2.549660 5.570810 3.867955 4.877436 5.027561 0.000000 6.318430 4.962349 3.930444 4.911094 2.509972 4.180094 5.155574 4.351998 2.978320 3.854643 1.499913 4.747281 2.509251 4.205552 0.000000 4.103645 1.436460 5.066717 4.619788 4.143563 2.543057 3.871400 6.066278 3.279978 6.697269 4.615589 6.109535 5.886907 1.528256 4.448572 0.000000 2.585429 6.437460 2.198307 1.106239 3.485378 3.511360 2.164257 2.779811 3.947479 4.258062 4.587199 2.732205 4.967688 4.108636 5.919311 5.615213 0.000000 2.513302 4.919220 2.195667 1.109043 2.867172 2.845993 2.156914 2.646550 3.395052 3.998569 3.753622 3.494684 4.225441 2.817599 4.921080 4.331981 1.759778 0.000000 2.790939 4.014531 4.007861 3.501759 3.483275 1.117014 2.172620 5.438472 2.170318 6.265204 4.550401 4.481215 5.918627 2.170508 4.870895 2.614735 4.320204 3.860132 0.000000 2.071088 5.885678 2.907413 2.195745 3.379242 2.198133 1.112774 4.326669 2.824030 5.442229 4.724715 2.888294 5.720525 3.504582 5.666380 4.661135 2.493951 3.092685 2.436756 0.000000 4.714164 6.186223 2.190474 2.587102 2.939084 4.459632 4.015433 1.107493 4.236942 2.163603 3.139315 3.467763 2.740916 4.444833 4.510925 5.784669 2.927552 2.255965 5.564208 4.695163 0.000000 5.094804 7.593851 2.191481 2.836514 3.487918 5.087398 4.279975 1.104564 4.735635 2.176459 3.922855 2.655011 3.473161 5.537650 5.417907 6.951745 2.674335 3.110621 6.086559 4.572145 1.765068 0.000000 4.158340 5.446258 2.871193 3.380659 2.140921 2.183457 2.796948 4.325384 1.109468 4.724430 3.138988 2.850171 4.463118 3.500694 3.618895 4.154450 4.200356 4.090007 2.438047 2.664550 4.870700 4.996934 0.000000 4.615249 4.078582 3.514089 3.959323 2.167734 2.173410 3.471294 4.700459 1.112413 4.915783 2.619790 4.117105 4.127275 2.745208 2.482894 2.947120 5.003379 4.231345 2.525222 3.832552 4.939767 5.624877 1.766245 0.000000 6.968273 7.988364 3.509512 4.656267 3.936463 6.241244 5.983620 2.176336 5.440946 1.105540 3.474191 4.104469 2.177245 6.434305 4.675309 7.571198 4.915719 4.660365 7.289431 6.397907 2.515291 2.486187 5.827578 5.958033 0.000000 6.551995 7.925907 2.797317 4.263652 3.144452 5.550421 5.334002 2.175631 4.506162 1.107361 2.910685 2.846776 2.175873 6.129238 4.147946 7.223198 4.586575 4.654479 6.469916 5.494371 3.086566 2.535360 4.602905 5.074491 1.768611 0.000000 5.441296 7.709114 2.186111 3.497646 2.740585 4.499743 4.108110 2.787234 3.523404 2.868041 3.337439 1.095975 3.595459 5.564356 4.538696 6.678032 3.753358 4.343976 5.187647 3.871974 3.847395 2.971074 3.161356 4.332213 3.786181 2.208577 0.000000 4.137429 7.045185 2.198585 2.807367 2.760707 3.391360 2.822950 3.494173 2.823050 4.144590 3.885578 1.093799 4.639645 4.730243 4.966552 5.842386 3.071559 3.860292 3.860674 2.273800 4.332114 3.686356 2.237790 3.815952 5.136714 3.796448 1.763221 0.000000 4.589463 7.936723 2.194572 2.793739 3.464329 4.514786 3.541524 2.757744 4.113908 3.585127 4.398537 1.094079 4.612790 5.578376 5.762319 6.912414 2.534657 3.754495 5.201140 3.208760 3.680919 2.430957 3.836439 5.149706 4.323841 3.256079 1.767981 1.764540 0.000000 6.498223 6.014119 3.574720 4.540537 3.118507 5.243955 5.549510 2.874800 4.453345 2.176717 2.137649 4.718275 1.110672 5.013696 2.871719 5.829807 5.259715 4.230784 6.277552 6.234197 2.664086 3.837878 5.187962 4.596026 2.439844 3.082419 4.570641 5.470143 5.356711 0.000000 7.349947 7.041300 3.939696 5.289074 3.324902 5.782265 6.157555 3.463934 4.591509 2.171943 2.157186 4.577418 1.108108 5.925345 2.634666 6.627514 5.985518 5.320880 6.694394 6.590408 3.789012 4.317463 5.021168 4.641607 2.568147 2.437589 4.038204 5.279056 5.312437 1.768638 0.000000 2.326461 2.748440 4.165913 3.158363 3.917744 2.175350 2.600341 5.042309 3.463010 6.091417 4.728423 5.317580 5.728395 1.110315 5.217488 2.180561 3.947152 2.674321 2.681747 3.621138 4.622044 5.707440 4.320186 3.814605 6.871466 6.714711 6.136837 5.199796 5.842115 5.618989 6.707187 0.000000 3.462600 2.636735 3.363901 3.007236 2.695515 2.182236 2.984944 4.060307 2.650746 4.781480 3.155562 4.712386 4.142967 1.110859 3.573307 2.168020 4.038124 2.485492 3.073472 3.999021 3.648641 4.963887 3.729508 2.822502 5.565986 5.466196 5.290849 4.803982 5.428399 3.992217 5.064891 1.763381 0.000000 6.854266 4.849148 4.601665 5.473689 3.290372 4.840408 5.826740 4.761782 3.852682 4.198818 2.158805 5.600785 2.698544 4.530885 1.098170 4.658475 6.480756 5.273065 5.574763 6.470826 4.702406 5.852261 4.621786 3.324514 4.828503 4.682069 5.419706 5.916797 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0.90165 0.92082 0.22337 0.19477 0.21864 1.17440 0.81419 0.74411 0.60376 0.90920 0.88192 0.80032 0.18438 0.15818 0.08751 0.51355 0.25799 0.51268 0.24686 0.51574 0.29598 0.52040 0.25875 0.51535 0.28040 0.51666 0.27583 0.51352 0.25889 0.51443 0.28260 0.51582 0.27828 0.51551 0.27640 0.51572 0.25515 0.51878 0.26545 0.51647 0.26011 0.51154 0.27188 0.51378 0.27491 0.50853 0.26574 0.50973 0.25071 0.51265 0.25778 0.51211 0.25932 0.51576 0.26843 0.49921 0.17091 0.51952 0.29458 0.51753 0.27186 0.49683 0.17085 0.4281 -1.2116 1.4290 1.9218 -95.3732 -107.6095 -97.1992 9.0578 -3.3716 -2.3137 4.6874 -7.5489 2.8615 9.0578 -3.3716 -2.3137 -20.1268 -12.0998 -13.9892 31.1983 -42.2961 -5.1613 -10.3123 2.6710 18.7822 4.5598 -2776.0172 -1777.1109 -560.0601 190.8872 53.1895 93.3592 -12.2164 38.9892 -16.5394 -833.3502 -526.5797 -385.4225 -0.9398 -51.6906 -5.2288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:15,12,10,13,14,8,16,9,4,11,6,5,7,3,2,1/CRV:10.3,12.3/rA:40OOCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4s6;s3;s5s6;s8;s5;s3;s10s11;s6;s11;s2s14;s4;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.187621 0.000000 3.846069 6.047074 0.000000 2.409333 5.557030 1.566135 0.000000 4.322167 5.129997 1.547787 2.542790 0.000000 2.520541 3.883146 3.059845 2.551630 2.569098 0.000000 1.479083 5.067044 2.597063 1.532708 2.960920 1.551157 0.000000 4.913757 6.756574 1.555736 2.516326 2.562609 4.402829 3.912944 0.000000 3.853842 4.576051 2.581190 2.947617 1.527349 1.561045 2.511822 3.935384 0.000000 6.276019 7.350767 2.570401 3.895440 2.915649 5.295472 5.122045 1.539700 4.426080 0.000000 5.550539 5.317498 2.562501 3.696511 1.370721 3.685222 4.268642 2.883557 2.549875 2.570675 0.000000 4.458970 7.306773 1.561552 2.553548 2.548245 3.838623 3.177968 2.538189 3.181322 3.202498 3.537649 0.000000 6.461797 6.417405 3.029709 4.294424 2.543722 4.979938 5.260713 2.513583 3.969708 1.540505 1.528723 3.944605 0.000000 2.988772 2.506524 3.778264 3.141132 3.163494 1.549788 2.583989 4.745960 2.585576 5.612196 3.885377 4.948011 5.067455 0.000000 6.470728 5.008459 3.997563 4.968104 2.566695 4.254579 5.240238 4.386780 3.079695 3.906679 1.521913 4.873102 2.535883 4.236171 0.000000 4.249256 1.472819 5.089813 4.640615 4.140800 2.569584 3.919272 6.063543 3.296719 6.709465 4.586598 6.175713 5.886667 1.538995 4.415466 0.000000 2.616453 6.530239 2.197621 1.107051 3.498573 3.502036 2.161652 2.799601 3.940351 4.286431 4.616978 2.712213 4.998489 4.130456 5.974376 5.646420 0.000000 2.602305 4.985968 2.199274 1.106707 2.872094 2.812819 2.150788 2.657903 3.385933 4.026786 3.762533 3.506416 4.252775 2.806751 4.943298 4.328273 1.777966 0.000000 2.808162 4.073102 4.035178 3.491193 3.503767 1.114686 2.166519 5.455756 2.177627 6.314887 4.586230 4.550651 5.966699 2.174844 4.947130 2.648048 4.309166 3.826219 0.000000 2.119245 5.959274 2.871223 2.178382 3.322025 2.166033 1.112933 4.308019 2.733969 5.427115 4.691487 2.861989 5.694316 3.517365 5.670749 4.685224 2.496225 3.078483 2.419027 0.000000 4.810867 6.222805 2.184992 2.606142 2.925247 4.441301 4.033597 1.109391 4.231650 2.163886 3.110471 3.482470 2.720229 4.421716 4.485482 5.740710 2.967299 2.266841 5.545880 4.675905 0.000000 5.143302 7.661132 2.185383 2.836753 3.505429 5.090777 4.294123 1.107929 4.753567 2.195686 3.951866 2.655219 3.488919 5.539696 5.465322 6.944491 2.670007 3.101061 6.093355 4.555097 1.780784 0.000000 4.136191 5.547705 2.870582 3.333310 2.167308 2.177142 2.747436 4.339962 1.110929 4.791612 3.228393 2.881346 4.546260 3.519533 3.785641 4.179216 4.135002 4.041587 2.428995 2.498248 4.856454 4.999855 0.000000 4.688920 4.216480 3.537987 3.967468 2.186464 2.191265 3.476960 4.735910 1.102011 4.985344 2.683837 4.155361 4.210547 2.804242 2.613719 2.979953 5.001012 4.242518 2.516720 3.727918 4.951683 5.651530 1.761904 0.000000 7.077749 8.078129 3.530603 4.692587 3.973847 6.282534 6.035992 2.188937 5.496161 1.106860 3.508916 4.133961 2.185428 6.466065 4.715084 7.573672 4.945543 4.687851 7.332515 6.387337 2.525692 2.509668 5.893936 6.031610 0.000000 6.651739 8.032790 2.814282 4.296964 3.177446 5.603275 5.390364 2.185030 4.559294 1.107280 2.956517 2.876688 2.180253 6.174706 4.218576 7.240883 4.606322 4.676400 6.527338 5.473193 3.088955 2.562585 4.674942 5.130263 1.776501 0.000000 5.525950 7.899035 2.210644 3.523845 2.837514 4.620005 4.189401 2.773564 3.647293 2.874715 3.462626 1.104284 3.649998 5.679692 4.725836 6.793522 3.727275 4.362307 5.321357 3.871061 3.838821 2.927895 3.295964 4.447424 3.777781 2.206661 0.000000 4.228264 7.204308 2.230283 2.862123 2.796153 3.483690 2.913731 3.522360 2.862427 4.169508 3.942373 1.104351 4.668932 4.830170 5.073024 5.934439 3.100414 3.907565 3.958405 2.283642 4.363176 3.709852 2.234914 3.820067 5.162299 3.805461 1.779194 0.000000 4.551172 8.027161 2.203513 2.757536 3.511412 4.524448 3.523268 2.791422 4.140725 3.660321 4.488474 1.106960 4.687524 5.595300 5.894325 6.935487 2.450197 3.718487 5.214987 3.150455 3.704130 2.451165 3.838371 5.170046 4.397406 3.351972 1.791982 1.784502 0.000000 6.672233 6.128793 3.623628 4.609654 3.173045 5.315545 5.636141 2.897897 4.536416 2.183703 2.157411 4.780234 1.112207 5.077675 2.871745 5.849444 5.323253 4.294145 6.345577 6.242788 2.664618 3.861756 5.285625 4.711933 2.433500 3.083568 4.628737 5.526812 5.435316 0.000000 7.468683 7.126306 3.952898 5.318539 3.333912 5.816832 6.202190 3.476254 4.628594 2.189156 2.158448 4.610340 1.109884 5.953434 2.640391 6.608814 6.009420 5.343790 6.726933 6.541211 3.781759 4.346248 5.093143 4.699071 2.602715 2.443517 4.082632 5.279530 5.391634 1.767374 0.000000 2.472122 2.774280 4.253056 3.231009 3.986309 2.175585 2.652748 5.122531 3.503493 6.190606 4.787389 5.421132 5.820333 1.110128 5.270387 2.173650 4.027930 2.738665 2.645292 3.674225 4.678067 5.770188 4.325615 3.863932 6.964775 6.811647 6.275150 5.330316 5.886233 5.741615 6.785378 0.000000 3.578975 2.715610 3.392942 3.012229 2.732965 2.193226 3.007976 4.065840 2.704005 4.820361 3.181389 4.773724 4.190117 1.106038 3.612515 2.163725 4.044652 2.460903 3.078745 3.987724 3.610178 4.952870 3.767994 2.921614 5.593830 5.508584 5.394408 4.889053 5.440863 4.064217 5.106710 1.785972 0.000000 7.053449 4.990164 4.653616 5.538487 3.355977 4.966671 5.941224 4.753906 3.996577 4.182513 2.165710 5.697448 2.665481 4.630762 1.107643 4.719967 6.534733 5.310892 5.711812 6.504234 4.642650 5.848925 4.810114 3.534806 4.787379 4.679882 5.553368 6.014868 6.652212 2.584510 2.694533 5.590166 3.845201 0.000000 7.298480 5.980364 4.577780 5.729049 3.205306 5.024889 5.977943 4.954977 3.659444 4.220281 2.180016 5.163371 2.920443 5.210121 1.109057 5.321298 6.679809 5.844225 5.616196 6.245491 5.231756 5.971157 4.103976 3.136869 5.003079 4.284616 4.801258 5.317510 6.217257 3.458173 2.616810 6.270154 4.669369 1.775781 0.000000 6.137252 4.246158 4.311557 5.025309 2.777315 3.751811 4.983048 4.984763 2.720087 4.769786 2.213743 5.185743 3.503014 3.678784 1.101593 3.567356 6.096783 5.000605 4.269711 5.425710 5.029371 6.055912 3.483048 1.942055 5.646713 5.072967 5.201170 5.180265 6.229291 3.775143 3.726794 4.768098 3.278671 1.779650 1.785454 0.000000 0.991517 5.268282 4.593617 3.278155 4.893849 2.717865 2.025230 5.787667 4.135548 7.088717 6.142388 5.056722 7.189260 3.273066 6.920133 4.256827 3.508854 3.533393 2.592218 2.356601 5.734578 6.044833 4.299905 4.857306 7.944831 7.398864 6.107113 4.629605 5.197779 7.440510 8.150824 2.765111 4.086200 7.555651 7.708830 6.452855 0.000000 4.233971 2.135061 5.703850 5.113989 4.845904 2.811585 4.095172 6.830260 3.741036 7.562333 5.458299 6.616494 6.826725 2.186201 5.301491 1.113399 6.038038 4.932805 2.439346 4.716923 6.581450 7.637574 4.410862 3.451638 8.474327 8.010906 7.299852 6.210726 7.334523 6.875087 7.542243 2.527805 3.091059 5.711017 6.115830 4.379183 3.982284 0.000000 4.982369 2.040697 5.113154 4.996725 3.899370 2.853518 4.358025 6.089576 3.034166 6.497799 4.132784 6.120661 5.508521 2.198486 3.662954 1.103730 6.067283 4.795848 2.936454 4.993279 5.877223 7.053246 3.896998 2.379054 7.395089 6.949972 6.580346 5.863875 7.004800 5.550651 6.080963 3.104296 2.527977 4.014949 4.467333 2.689427 5.013343 1.795046 0.000000 4.903908 0.991005 6.252436 5.535566 5.551452 4.104150 5.056617 6.911305 5.049825 7.667003 5.860719 7.546845 6.875278 2.643593 5.750092 2.018334 6.409339 4.867320 4.304943 6.015235 6.289564 7.728401 6.007086 4.872238 8.346196 8.402789 8.236075 7.473467 8.156302 6.530327 7.677906 2.492926 2.918243 5.720268 6.769543 5.065797 4.988053 2.453433 2.870759 0.000000 0.6464458 0.4132475 0.2992931 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= 205 205 205 205 205 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 10440 NPrTT= 51768 LenC2= 9830 LenP2D= 32512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.43D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -696.961378514931 -697.063852636369 -0.102474121438 -697.360060724542 -0.296208088173 -697.365761696379 -0.005700971837 -697.371453496382 -0.005691800003 -697.372103381708 -0.000649885326 -697.372152907816 -0.000049526109 -697.372156655590 -0.000003747774 -697.372703067200 -0.000546411610 -697.372704037639 -0.000000970439 -697.372704023014 0.000000014625 -697.372704086118 -0.000000063104 -697.372704088720 -0.000000002601 -697.372704089006 -0.000000000286 -697.372704089029 -0.000000000023 -697.372704089050 -0.000000000021 -697.372704089 16 6.943573532779e+02 -4.084598183192e+03 1.462755403916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 402653184 MDV= 166264551 LenX= 166264551 LenY= 166220846 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68418014e-01 -4.76689282e-01 5.62226078e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 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 -0.003114287 -0.012363249 -0.020015394 -0.005280698 0.024354636 -0.011032680 0.004848713 -0.004214735 -0.010668483 0.000906306 0.001254624 0.001597990 -0.006680932 -0.011557847 0.001280723 0.002636481 -0.007893369 0.002686219 -0.001667151 -0.001862860 0.000732513 0.000396132 -0.000432435 -0.000107656 -0.003812566 0.008422896 0.011737839 0.007573109 0.000177148 -0.003048172 0.005259941 0.015981875 -0.003747295 0.001717546 -0.000340173 0.003339404 0.006889095 -0.000055202 -0.004228198 0.003845464 -0.000625219 -0.002421514 -0.009468250 0.004172964 0.003965943 0.004417298 0.002158783 0.001471390 0.000666293 -0.001054899 0.002340269 -0.001159338 0.001346568 0.002918544 0.001250835 -0.000461461 -0.001399570 0.004166672 0.005018952 0.002156102 -0.001358996 0.001888577 -0.000141082 0.000117210 -0.002861041 0.001088682 -0.002288446 -0.001733224 0.001055118 0.001245271 -0.008249568 0.000003032 0.000958310 0.000361894 -0.000996134 -0.000414453 0.000302748 0.000468405 0.004050767 0.002964466 0.002381514 -0.003676676 -0.001611906 0.005502131 0.001939170 -0.007220994 -0.003806048 0.000599203 0.000769899 -0.000962965 -0.000836012 0.001448258 0.000688171 -0.002885617 0.000321258 0.002293591 -0.002183989 0.001862337 0.003282584 0.001977018 0.004088429 -0.004486996 0.004450672 0.003914512 0.003877502 0.000897317 0.003713740 0.000029384 -0.013043315 -0.002593226 0.009803831 0.000462930 -0.006251488 0.007286987 0.000532425 -0.005227740 0.003340614 -0.003933453 -0.007913926 -0.008266297 0.024354636 0.005457228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -697.381771088346 -697.381791964858 -0.000020876512 -697.381791782540 0.000000182318 -697.381792049452 -0.000000266913 -697.381792050695 -0.000000001242 -697.381792051262 -0.000000000567 -697.381792051310 -0.000000000048 -697.381792051308 0.000000000002 -697.381792051 8 6.937085932167e+02 -4.056263084398e+03 1.448958854792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 402653184 MDV= 166264551 LenX= 166264551 LenY= 166220846 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.756139 -18.750120 -9.944774 -9.936210 -9.910908 -9.905089 -9.898610 -9.894125 -9.892905 -9.889905 -9.886849 -9.885051 -9.884340 -9.884269 -9.883501 -9.879840 -0.922197 -0.915436 -0.774089 -0.732754 -0.709991 -0.682104 -0.654717 -0.646257 -0.609223 -0.603974 -0.570300 -0.550638 -0.536352 -0.507773 -0.484272 -0.450131 -0.449212 -0.433539 -0.416474 -0.410730 -0.407213 -0.390800 -0.381335 -0.371352 -0.367564 -0.362034 -0.351766 -0.350963 -0.345782 -0.334261 -0.333203 -0.322395 -0.316199 -0.305263 -0.304022 -0.298549 -0.291510 -0.286257 -0.273390 -0.268857 -0.263369 -0.256596 -0.241634 -0.217827 -0.208291 -0.189960 -0.005550 0.041580 0.047744 0.069630 0.079997 0.087177 0.098071 0.105588 0.111961 0.114612 0.116585 0.124851 0.128036 0.130336 0.138649 0.141830 0.148137 0.154588 0.155643 0.159537 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57.378528 57.399020 57.400406 57.405168 105.851198 105.846524 6.937085932167D+02 PT3387S 2018-03-25T17:06:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O 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 -0.438930 -0.425265 0.295713 -0.539661 0.272519 -0.050660 -0.170211 -0.470905 -0.669254 -0.461087 0.178403 -0.801632 -0.498033 -0.470722 -0.820853 -0.357959 0.228457 0.240469 0.188282 0.220848 0.204250 0.207508 0.227585 0.202974 0.205903 0.208099 0.229130 0.215770 0.223421 0.216584 0.211311 0.225731 0.239565 0.229571 0.228567 0.215808 0.329878 0.185901 0.210603 0.332321 0.00000 -9.90509 -9.89861 -9.89413 -9.89291 -9.88991 -9.88685 -9.88505 -9.88434 -9.88427 -9.88350 -9.87984 -0.92220 -0.91544 -0.77409 -0.73275 -0.70999 -0.68210 -0.65472 -0.64626 -0.60922 -0.60397 -0.57030 -0.55064 -0.53635 -0.50777 -0.48427 -0.45013 -0.44921 -0.43354 -0.41647 -0.41073 -0.40721 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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 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 -18.75614 -18.75012 -9.94477 -9.93621 -9.91091 -9.90509 -9.89861 -9.89413 -9.89291 -9.88991 -9.88685 -9.88505 -9.88434 -9.88427 -9.88350 -9.87984 -0.92220 -0.91544 -0.77409 -0.73275 -0.70999 -0.68210 -0.65472 -0.64626 -0.60922 -0.60397 -0.57030 -0.55064 -0.53635 -0.50777 -0.48427 -0.45013 -0.44921 -0.43354 -0.41647 -0.41073 -0.40721 -0.39080 -0.38134 -0.37135 -0.36756 -0.36203 -0.35177 -0.35096 -0.34578 -0.33426 -0.33320 -0.32239 -0.31620 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-0.00249 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S 1.13237 0.85942 0.94526 0.92777 1.03743 1.24960 1.14398 0.27004 0.47472 0.40400 1.13238 0.85947 0.94877 0.90463 1.26936 1.12356 1.03797 0.47014 0.40720 0.28107 1.17437 0.81390 0.71885 0.56399 0.85824 0.85618 0.85544 -0.03423 -0.03326 -0.04587 1.17428 0.81406 0.72260 0.65645 0.86595 0.91340 0.88709 0.09279 0.22382 0.17091 1.17440 0.81383 0.74031 0.45972 0.84684 0.90223 0.81587 0.04562 -0.16855 0.09181 1.17436 0.81406 0.72058 0.60126 0.87175 0.85887 0.87670 0.08708 -0.01389 0.04679 1.17446 0.81397 0.73567 0.60524 0.80706 0.84568 0.87968 0.03102 0.10051 0.16784 1.17430 0.81414 0.72186 0.65168 0.88100 0.89680 0.87941 0.12350 0.16814 0.14570 1.17425 0.81407 0.71660 0.70590 0.86522 0.91812 0.89284 0.12194 0.27830 0.18852 1.17428 0.81422 0.72074 0.63619 0.88643 0.85753 0.91757 0.15500 0.06990 0.22392 1.17443 0.81391 0.74532 0.46259 0.84917 0.90253 0.80176 0.03462 -0.09550 0.14892 1.17426 0.81422 0.72378 0.71842 0.90786 0.89926 0.89395 0.23341 0.22477 0.19182 1.17428 0.81417 0.72295 0.65014 0.87732 0.88923 0.90334 0.12805 0.15539 0.17998 1.17426 0.81417 0.72217 0.64086 0.89908 0.89153 0.88266 0.17320 0.09818 0.16613 1.17420 0.81427 0.72241 0.73756 0.92109 0.88899 0.91656 0.23004 0.19295 0.21982 1.17443 0.81419 0.74131 0.61545 0.89546 0.88111 0.79615 0.17942 0.15256 0.09250 0.51310 0.26393 0.51378 0.24955 0.51652 0.29968 0.51984 0.27102 0.51425 0.28433 0.51503 0.28116 0.51278 0.26748 0.51710 0.26584 0.51470 0.28008 0.51525 0.27856 0.51246 0.26073 0.51432 0.27573 0.51137 0.27145 0.51107 0.27356 0.51286 0.27470 0.50932 0.27162 0.51160 0.24938 0.50918 0.26339 0.50757 0.26535 0.51404 0.26453 0.49096 0.17964 0.51536 0.30488 0.51843 0.26878 0.49088 0.17883 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O 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 -0.444590 -0.434555 0.272394 -0.521347 0.277886 -0.037562 -0.161137 -0.456529 -0.675787 -0.455757 0.162244 -0.781751 -0.494845 -0.462240 -0.817892 -0.342589 0.222978 0.236676 0.183805 0.209134 0.201424 0.203810 0.219737 0.217061 0.205218 0.206194 0.226814 0.209949 0.217172 0.215372 0.212448 0.219061 0.239020 0.227430 0.227077 0.221429 0.329399 0.179768 0.212788 0.330293 0.00000 2.53639596e-01 -4.59287393e-01 6.45452535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6447 -1.1674 1.6406 2.1142 -95.9465 -107.7735 -97.6159 9.5306 -4.3086 -2.4779 4.4988 -7.3282 2.8294 9.5306 -4.3086 -2.4779 -16.0261 -11.2544 -12.2318 33.9170 -43.5479 -3.8201 -9.4685 1.8228 21.8463 4.5536 -2824.0575 -1852.6349 -562.3883 201.3518 43.5266 106.2955 -7.0503 29.2337 -9.1979 -860.7978 -534.5727 -399.2363 -0.5160 -63.3828 -1.5784 0 -697.3817921 5.54E-9 1.893E-5 3.3447403,-5.4483309,2.1035906,7.0857629,-3.2033698,-1.8422346 C01 [X(C14H24O2)] 0.2536396 -0.4592874 0.6454525 @ -0.000015331 -0.000034370 0.000028388 0.000004389 0.000015683 -0.000045037 0.000012631 0.000020514 0.000040814 -0.000044928 -0.000023752 -0.000015749 -0.000009676 -0.000033070 0.000009537 -0.000021858 -0.000039864 -0.000003536 0.000006723 0.000054689 0.000036651 -0.000011269 -0.000023210 0.000017428 0.000046454 0.000051170 0.000018629 0.000005947 -0.000014097 -0.000003530 0.000010777 -0.000001743 -0.000020592 -0.000004408 -0.000023311 0.000014748 -0.000003865 -0.000014316 -0.000021361 -0.000001694 0.000013255 -0.000044280 0.000008102 0.000018423 -0.000026300 0.000004403 -0.000004861 0.000032102 -0.000018236 -0.000000357 0.000021221 0.000005335 -0.000005648 0.000011121 -0.000007362 0.000020362 0.000009550 -0.000001084 -0.000000881 0.000009996 0.000001707 -0.000022625 -0.000000384 -0.000003026 -0.000017391 0.000010949 -0.000016061 0.000013102 -0.000003275 0.000007607 0.000003661 -0.000010001 0.000000881 -0.000035556 -0.000005764 0.000001075 -0.000010583 -0.000005117 -0.000010722 -0.000000709 0.000000853 0.000001817 0.000009123 0.000007475 -0.000013139 0.000005154 0.000023947 0.000014392 -0.000014573 -0.000007732 0.000010734 -0.000015297 -0.000011394 0.000002655 0.000006719 0.000013509 -0.000005007 -0.000000031 0.000005544 0.000016553 -0.000005634 -0.000016894 0.000010758 0.000005785 -0.000024675 0.000018993 0.000013869 -0.000025252 -0.000023202 0.000035303 0.000009620 0.000011208 0.000022426 -0.000014761 0.000011482 0.000014350 -0.000013295 -0.000003754 0.000018290 -0.000003153 200.14859999999993 AuxInfo=1/0/N:15,12,10,13,14,8,16,9,4,11,6,5,7,3,2,1/CRV:10.3,12.3/rA:40OOCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4s6;s3;s5s6;s8;s5;s3;s10s11;s6;s11;s2s14;s4;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000278209 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,12,10,13,14,8,16,9,4,11,6,5,7,3,2,1/CRV:10.3,12.3/rA:40OOCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4s6;s3;s5s6;s8;s5;s3;s10s11;s6;s11;s2s14;s4;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12814.inp" -scrdir="/scratch/" chk=000278209-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 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 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 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 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| 0.000231 0.000047 0.040754 0.012067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.800474e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1216.2138227793 208 480 208 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:15,12,10,13,14,8,16,9,4,11,6,5,7,3,2,1/CRV:10.3,12.3/rA:40OOCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4s6;s3;s5s6;s8;s5;s3;s10s11;s6;s11;s2s14;s4;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.187621 0.000000 3.846069 6.047074 0.000000 2.409334 5.557030 1.566135 0.000000 4.322168 5.129997 1.547788 2.542791 0.000000 2.520541 3.883146 3.059845 2.551630 2.569099 0.000000 1.479084 5.067044 2.597062 1.532708 2.960920 1.551157 0.000000 4.913757 6.756573 1.555737 2.516326 2.562609 4.402830 3.912945 0.000000 3.853842 4.576051 2.581190 2.947616 1.527349 1.561045 2.511821 3.935384 0.000000 6.276019 7.350766 2.570402 3.895440 2.915649 5.295472 5.122045 1.539700 4.426081 0.000000 5.550539 5.317498 2.562502 3.696510 1.370721 3.685223 4.268642 2.883556 2.549876 2.570674 0.000000 4.458970 7.306772 1.561551 2.553547 2.548244 3.838623 3.177968 2.538189 3.181321 3.202497 3.537648 0.000000 6.461797 6.417405 3.029709 4.294424 2.543721 4.979938 5.260713 2.513582 3.969708 1.540505 1.528722 3.944604 0.000000 2.988772 2.506524 3.778264 3.141132 3.163495 1.549788 2.583989 4.745960 2.585576 5.612196 3.885377 4.948010 5.067455 0.000000 6.470729 5.008459 3.997563 4.968105 2.566695 4.254580 5.240238 4.386780 3.079696 3.906679 1.521914 4.873102 2.535883 4.236171 0.000000 4.249256 1.472819 5.089813 4.640615 4.140800 2.569584 3.919272 6.063543 3.296719 6.709464 4.586598 6.175712 5.886666 1.538996 4.415466 0.000000 2.616453 6.530238 2.197620 1.107051 3.498573 3.502036 2.161652 2.799601 3.940350 4.286431 4.616978 2.712212 4.998488 4.130456 5.974376 5.646419 0.000000 2.602305 4.985968 2.199274 1.106707 2.872095 2.812819 2.150789 2.657903 3.385934 4.026786 3.762533 3.506415 4.252775 2.806752 4.943299 4.328273 1.777966 0.000000 2.808163 4.073101 4.035178 3.491194 3.503767 1.114686 2.166519 5.455756 2.177626 6.314887 4.586230 4.550651 5.966699 2.174843 4.947130 2.648048 4.309166 3.826220 0.000000 2.119246 5.959274 2.871223 2.178382 3.322025 2.166033 1.112933 4.308020 2.733969 5.427115 4.691487 2.861989 5.694316 3.517365 5.670750 4.685225 2.496225 3.078484 2.419028 0.000000 4.810868 6.222805 2.184993 2.606143 2.925248 4.441301 4.033598 1.109390 4.231651 2.163886 3.110470 3.482470 2.720228 4.421717 4.485482 5.740710 2.967300 2.266841 5.545881 4.675906 0.000000 5.143303 7.661132 2.185383 2.836753 3.505430 5.090778 4.294124 1.107930 4.753567 2.195687 3.951866 2.655219 3.488919 5.539696 5.465322 6.944491 2.670007 3.101061 6.093356 4.555097 1.780785 0.000000 4.136191 5.547706 2.870581 3.333310 2.167308 2.177143 2.747436 4.339962 1.110930 4.791612 3.228393 2.881345 4.546260 3.519534 3.785642 4.179217 4.135002 4.041588 2.428996 2.498248 4.856454 4.999856 0.000000 4.688921 4.216480 3.537987 3.967469 2.186464 2.191266 3.476960 4.735911 1.102011 4.985345 2.683838 4.155361 4.210547 2.804242 2.613720 2.979952 5.001012 4.242519 2.516719 3.727919 4.951683 5.651531 1.761905 0.000000 7.077750 8.078129 3.530603 4.692588 3.973847 6.282535 6.035992 2.188937 5.496162 1.106860 3.508916 4.133961 2.185428 6.466065 4.715084 7.573672 4.945544 4.687851 7.332516 6.387338 2.525692 2.509668 5.893937 6.031611 0.000000 6.651739 8.032790 2.814283 4.296964 3.177446 5.603275 5.390363 2.185030 4.559294 1.107280 2.956516 2.876688 2.180252 6.174706 4.218575 7.240883 4.606322 4.676400 6.527338 5.473193 3.088955 2.562585 4.674941 5.130263 1.776501 0.000000 5.525950 7.899035 2.210644 3.523845 2.837513 4.620006 4.189400 2.773565 3.647293 2.874716 3.462626 1.104284 3.649998 5.679692 4.725837 6.793521 3.727274 4.362307 5.321358 3.871061 3.838822 2.927895 3.295964 4.447425 3.777782 2.206661 0.000000 4.228265 7.204308 2.230283 2.862123 2.796153 3.483690 2.913731 3.522361 2.862428 4.169508 3.942373 1.104351 4.668932 4.830171 5.073024 5.934440 3.100414 3.907566 3.958406 2.283642 4.363177 3.709852 2.234914 3.820068 5.162299 3.805461 1.779193 0.000000 4.551172 8.027161 2.203512 2.757536 3.511411 4.524448 3.523268 2.791423 4.140724 3.660321 4.488474 1.106960 4.687523 5.595299 5.894325 6.935486 2.450196 3.718487 5.214987 3.150455 3.704130 2.451165 3.838370 5.170046 4.397407 3.351972 1.791982 1.784501 0.000000 6.672234 6.128793 3.623628 4.609654 3.173045 5.315546 5.636141 2.897896 4.536416 2.183702 2.157410 4.780233 1.112206 5.077676 2.871745 5.849444 5.323252 4.294145 6.345578 6.242788 2.664618 3.861756 5.285625 4.711934 2.433500 3.083567 4.628737 5.526812 5.435316 0.000000 7.468684 7.126306 3.952899 5.318539 3.333913 5.816833 6.202190 3.476253 4.628595 2.189156 2.158448 4.610340 1.109884 5.953434 2.640391 6.608814 6.009420 5.343790 6.726933 6.541211 3.781759 4.346248 5.093143 4.699072 2.602715 2.443516 4.082632 5.279530 5.391633 1.767374 0.000000 2.472121 2.774280 4.253055 3.231009 3.986309 2.175584 2.652748 5.122531 3.503493 6.190606 4.787390 5.421131 5.820332 1.110128 5.270388 2.173651 4.027929 2.738665 2.645292 3.674226 4.678067 5.770188 4.325616 3.863932 6.964775 6.811647 6.275150 5.330317 5.886232 5.741615 6.785379 0.000000 3.578975 2.715610 3.392942 3.012229 2.732965 2.193226 3.007976 4.065840 2.704004 4.820361 3.181389 4.773723 4.190116 1.106039 3.612515 2.163725 4.044651 2.460903 3.078745 3.987725 3.610178 4.952870 3.767994 2.921614 5.593831 5.508584 5.394408 4.889053 5.440862 4.064217 5.106711 1.785972 0.000000 7.053450 4.990164 4.653617 5.538488 3.355977 4.966671 5.941224 4.753906 3.996577 4.182513 2.165711 5.697447 2.665481 4.630762 1.107642 4.719967 6.534733 5.310892 5.711812 6.504234 4.642650 5.848926 4.810114 3.534806 4.787379 4.679882 5.553368 6.014868 6.652212 2.584510 2.694534 5.590167 3.845202 0.000000 7.298481 5.980365 4.577781 5.729049 3.205307 5.024890 5.977944 4.954977 3.659445 4.220281 2.180017 5.163371 2.920444 5.210122 1.109057 5.321298 6.679809 5.844226 5.616196 6.245491 5.231756 5.971158 4.103977 3.136870 5.003079 4.284615 4.801258 5.317510 6.217256 3.458173 2.616810 6.270155 4.669369 1.775781 0.000000 6.137252 4.246158 4.311557 5.025309 2.777315 3.751812 4.983048 4.984762 2.720087 4.769786 2.213744 5.185743 3.503014 3.678784 1.101593 3.567355 6.096782 5.000605 4.269711 5.425710 5.029371 6.055912 3.483049 1.942055 5.646713 5.072966 5.201171 5.180266 6.229291 3.775143 3.726794 4.768098 3.278671 1.779650 1.785455 0.000000 0.991517 5.268283 4.593616 3.278155 4.893849 2.717864 2.025230 5.787667 4.135547 7.088717 6.142388 5.056722 7.189260 3.273066 6.920134 4.256827 3.508854 3.533394 2.592218 2.356601 5.734578 6.044834 4.299906 4.857306 7.944831 7.398864 6.107113 4.629606 5.197779 7.440511 8.150824 2.765111 4.086200 7.555652 7.708831 6.452855 0.000000 4.233971 2.135061 5.703850 5.113989 4.845904 2.811585 4.095172 6.830260 3.741035 7.562332 5.458299 6.616493 6.826725 2.186201 5.301491 1.113399 6.038038 4.932806 2.439345 4.716923 6.581450 7.637574 4.410862 3.451638 8.474327 8.010905 7.299852 6.210726 7.334522 6.875087 7.542243 2.527806 3.091059 5.711017 6.115830 4.379183 3.982285 0.000000 4.982369 2.040697 5.113154 4.996725 3.899370 2.853518 4.358025 6.089575 3.034166 6.497799 4.132784 6.120660 5.508520 2.198486 3.662954 1.103730 6.067283 4.795848 2.936454 4.993280 5.877223 7.053246 3.896998 2.379054 7.395089 6.949971 6.580346 5.863876 7.004800 5.550650 6.080963 3.104296 2.527977 4.014948 4.467333 2.689427 5.013344 1.795046 0.000000 4.903908 0.991004 6.252437 5.535567 5.551452 4.104150 5.056618 6.911305 5.049825 7.667003 5.860719 7.546845 6.875278 2.643593 5.750092 2.018334 6.409338 4.867320 4.304943 6.015236 6.289565 7.728401 6.007087 4.872237 8.346197 8.402789 8.236075 7.473467 8.156302 6.530327 7.677906 2.492927 2.918244 5.720269 6.769543 5.065797 4.988053 2.453433 2.870759 0.000000 C14H24O2 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 0 200.14859999999993 AuxInfo=1/0/N:15,12,10,13,14,8,16,9,4,11,6,5,7,3,2,1/CRV:10.3,12.3/rA:40OOCCC3CCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4s6;s3;s5s6;s8;s5;s3;s10s11;s6;s11;s2s14;s4;s4;s6;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s1;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6464458 0.4132475 0.2992931 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= 10440 NPrTT= 51768 LenC2= 9830 LenP2D= 32512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.43D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 205 205 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -696.991352829830 -697.088117227466 -0.096764397636 -697.367697644460 -0.279580416995 -697.374893015830 -0.007195371370 -697.380819905703 -0.005926889873 -697.381476735753 -0.000656830050 -697.381534549865 -0.000057814111 -697.381538589936 -0.000004040071 -697.381683667701 -0.000145077765 -697.381684198048 -0.000000530347 -697.381684173408 0.000000024640 -697.381684237226 -0.000000063819 -697.381684239536 -0.000000002309 -697.381684239828 -0.000000000292 -697.381684239859 -0.000000000031 -697.381684239886 -0.000000000028 -697.381684240 16 6.937090930400e+02 -4.056263518475e+03 1.448958918416e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 402653184 MDV= 166264199 LenX= 166264199 LenY= 166220494 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= 21736 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813830. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 1.92D+02 7.87D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 2.89D+01 1.38D+00. 120 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 6.25D-02 1.89D-02. 120 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 1.07D-05 2.28D-04. 51 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 6.65D-10 4.01D-06. 3 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 7.11D-14 3.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 534 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.129 9.134 165.586 -4.980 -1.629 128.263 241.009 24.336 281.145 -6.696 -9.430 227.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3062.900S 2018-03-25T17:19:15.000+02:00 -18.75614 -18.75012 -9.94477 -9.93621 -9.91090 -9.90508 -9.89861 -9.89412 -9.89289 -9.88990 -9.88684 -9.88505 -9.88434 -9.88426 -9.88350 -9.87984 -0.92220 -0.91543 -0.77408 -0.73275 -0.70999 -0.68210 -0.65472 -0.64626 -0.60923 -0.60397 -0.57030 -0.55064 -0.53635 -0.50777 -0.48427 -0.45013 -0.44921 -0.43354 -0.41647 -0.41073 -0.40721 -0.39080 -0.38133 -0.37135 -0.36756 -0.36203 -0.35177 -0.35096 -0.34578 -0.33426 -0.33320 -0.32240 -0.31620 -0.30526 -0.30402 -0.29855 -0.29151 -0.28626 -0.27339 -0.26886 -0.26337 -0.25660 -0.24163 -0.21783 -0.20829 -0.18996 -0.00555 0.04158 0.04774 0.06963 0.08000 0.08718 0.09807 0.10558 0.11197 0.11461 0.11659 0.12485 0.12804 0.13033 0.13865 0.14184 0.14814 0.15459 0.15564 0.15954 0.16243 0.16615 0.17643 0.17973 0.18815 0.19139 0.19342 0.20386 0.20722 0.21077 0.21684 0.21874 0.22420 0.22742 0.23625 0.24106 0.24689 0.25287 0.25937 0.26405 0.26935 0.28048 0.29122 0.29538 0.31139 0.31923 0.33283 0.34178 0.34781 0.34994 0.35540 0.36130 0.37637 0.38237 0.38764 0.39198 0.39813 0.41473 0.42066 0.43579 0.44038 0.44646 0.45355 0.47213 0.48338 0.48751 0.49645 0.50372 0.52045 0.53343 0.54287 0.54592 0.55631 0.57762 0.58217 0.59304 0.62056 0.62849 0.66410 0.67344 0.68864 0.70185 0.71838 0.75136 0.78625 0.79761 0.80695 0.82195 0.85815 0.87230 0.88506 0.90646 0.91932 0.92930 0.93856 0.96332 0.98408 0.99598 1.00762 1.01949 1.02668 1.03287 1.06259 1.07698 1.08533 1.09597 1.10355 1.11540 1.12523 1.14486 1.14837 1.14911 1.17107 1.18562 1.21052 1.21936 1.22849 1.24927 1.25893 1.28634 1.32714 1.33845 1.35295 1.41273 1.42071 1.45652 1.48611 1.52968 1.66422 1.75362 22.41415 22.50643 22.57161 22.59265 22.60949 22.64111 22.65000 22.66738 22.68541 22.68671 22.70069 22.70710 22.74906 22.81751 41.49486 41.54103 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O 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 -0.444603 -0.434556 0.272692 -0.521399 0.277887 -0.037245 -0.161300 -0.456656 -0.675912 -0.455645 0.162398 -0.781843 -0.494940 -0.462295 -0.817889 -0.342567 0.222971 0.236660 0.183735 0.209161 0.201419 0.203819 0.219715 0.217071 0.205214 0.206168 0.226803 0.209921 0.217164 0.215374 0.212456 0.219039 0.239005 0.227430 0.227081 0.221435 0.329400 0.179756 0.212785 0.330292 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 O O C C C C C C C C C C C C C C -0.115203 -0.104264 0.272692 -0.061768 0.277887 0.146490 0.047861 -0.051417 -0.239126 -0.044263 0.162398 -0.127955 -0.067110 -0.004251 -0.141943 0.049973 0.00000 2.69958740e-01 -4.61067381e-01 6.37646101e-01 1.64129130e+02 9.13373862e+00 1.65586431e+02 -4.97950297e+00 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