Gaussian 09 GINC-KIMIK2033 CBGUSER 000242717 EM64L-G09RevD.01 16-Jan-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 264.14619999999985 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,15,16,17,18,19,20,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,15.1,16.1/rA:46OOOOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s7;s2s8;s9;s10;s1;s2;s3s15;s4s16;s3s5;s4s6s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7508.inp" -scrdir="/scratch/" chk=000242717.chk nprocshared=4 mem=7GB #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 000242717 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 11 15 12 16 17 19 18 20 19 20 9 11 21 22 10 12 23 24 13 25 26 14 27 28 29 30 31 32 33 34 35 36 37 38 17 39 40 18 41 42 43 44 45 46 20 1.457 1.4293 1.457 1.4293 1.467 1.3596 1.467 1.3595 1.2011 1.2011 1.5329 1.5274 1.1082 1.1085 1.5329 1.5274 1.1082 1.1085 1.5266 1.1086 1.1079 1.5266 1.1086 1.1079 1.1022 1.1059 1.1022 1.1059 1.0961 1.0959 1.0963 1.0959 1.0961 1.0963 1.5302 1.1085 1.105 1.5302 1.1085 1.105 1.1062 1.1046 1.1062 1.1047 1.5431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 17 18 9 9 9 11 11 21 10 10 10 12 12 23 7 7 7 13 13 25 8 8 8 14 14 27 1 1 1 7 7 29 2 2 2 8 8 31 9 9 9 33 33 34 10 10 10 36 36 37 1 1 1 17 17 39 2 2 2 18 18 41 3 3 3 15 15 43 4 4 4 16 16 45 3 3 5 4 4 6 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 15 16 19 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 15 43 44 43 44 44 16 45 46 45 46 46 5 20 20 6 19 19 115.0472 115.0483 118.2444 118.2443 111.0612 110.7376 110.6393 109.6494 109.4834 105.0987 111.0615 110.7378 110.6392 109.6469 109.4858 105.0985 111.4832 109.9105 109.9959 109.6963 109.7005 105.9014 111.4833 109.9104 109.996 109.6964 109.7004 105.9014 103.0448 108.5137 109.4569 112.8333 112.7857 109.893 103.0447 108.5132 109.4582 112.834 112.7864 109.891 111.6671 111.1557 111.6211 107.442 107.3348 107.3884 111.1557 111.667 111.6213 107.4418 107.3884 107.3348 110.3302 101.9581 111.678 111.8146 111.561 109.1292 110.3325 101.9571 111.6771 111.8144 111.5613 109.1285 108.8459 110.3017 100.937 112.1013 113.7292 110.348 108.8483 110.3003 100.9354 112.1035 113.7291 110.346 125.7566 107.5912 126.6228 125.7569 107.5926 126.6209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 11 16 16 16 12 12 12 19 19 19 17 17 20 20 20 18 18 11 11 11 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 12 12 12 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 1 39 39 39 40 40 40 2 2 2 41 41 41 42 42 42 3 3 5 5 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 11 11 11 15 15 15 12 12 12 16 16 16 17 17 17 19 19 18 18 18 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 7 29 30 17 39 40 8 31 32 18 41 42 15 43 44 5 20 16 45 46 6 19 13 25 26 13 25 26 13 25 26 1 29 30 1 29 30 1 29 30 14 27 28 14 27 28 14 27 28 2 31 32 2 31 32 2 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 3 43 44 3 43 44 3 43 44 4 45 46 4 45 46 4 45 46 4 6 4 6 -176.8484 63.3066 -56.6184 81.5253 -159.557 -43.156 -176.8418 63.3127 -56.6104 81.5205 -159.5615 -43.1623 91.8281 -31.5501 -148.2359 0.7354 178.8636 91.8127 -31.5689 -148.2512 0.7441 178.8713 179.9965 -58.1481 58.0768 57.9167 179.7721 -64.003 -58.2026 63.6529 179.8778 178.6887 -64.49 60.7719 -58.6007 58.2207 -176.5175 56.2158 173.0371 -61.701 -179.9926 -58.1371 58.0878 57.9305 179.7861 -63.9891 -58.1885 63.667 179.8919 178.776 -64.403 60.8573 -58.5147 58.3063 -176.4334 56.3014 173.1224 -61.6173 -60.059 179.9688 60.0958 177.9617 57.9896 -61.8835 62.0313 -57.9409 -177.814 179.9711 -60.057 60.0979 57.9918 177.9637 -61.8814 -57.9386 62.0333 -177.8118 -130.7613 -8.465 117.583 116.5137 -121.1899 4.858 -6.0131 116.2833 -117.6688 -130.7659 -8.468 117.5789 116.5092 -121.193 4.854 -6.0169 116.281 -117.6721 89.7535 -92.14 -92.1391 85.9673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 276 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 11342 LenP2D= 34319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.44D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00142 0.00317 0.00326 0.00350 0.00384 0.00401 0.00422 0.00437 0.00511 0.00795 0.00839 0.01135 0.01260 0.01615 0.03285 0.03547 0.03573 0.03598 0.03613 0.04710 0.04752 0.04840 0.04846 0.04855 0.05088 0.05334 0.05484 0.05499 0.05521 0.05548 0.05575 0.05592 0.05631 0.05663 0.05779 0.05872 0.06013 0.06075 0.06472 0.06630 0.06856 0.08281 0.08319 0.08355 0.08383 0.09010 0.10901 0.11133 0.11342 0.11440 0.11768 0.12103 0.12176 0.12231 0.12258 0.12366 0.13181 0.13625 0.13857 0.13870 0.14810 0.14931 0.15926 0.15999 0.16014 0.16026 0.16048 0.16093 0.21099 0.21483 0.21770 0.21949 0.22153 0.22321 0.23098 0.23486 0.23564 0.24363 0.24723 0.25213 0.25580 0.25677 0.27450 0.27716 0.28860 0.29249 0.29564 0.29687 0.29760 0.29865 0.30293 0.30982 0.32271 0.32736 0.32752 0.32762 0.32773 0.32788 0.32790 0.32807 0.32824 0.32841 0.32914 0.32959 0.33042 0.33083 0.33110 0.33169 0.33212 0.33306 0.33521 0.33847 0.34064 0.34110 0.34114 0.34136 0.34146 0.34381 0.34724 0.36731 0.37295 0.37561 0.38066 0.39588 0.42889 0.43784 0.52353 0.53423 0.87037 1.04729 1.25084 RFO step: Lambda=-5.85461733D-08. 1 2 3 0.00192450 0.00000311 0.00000000 0.00000082 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.79270 2.75827 2.79311 2.75829 2.83648 2.61793 2.83607 2.61732 2.35602 2.35613 2.92258 2.89284 2.09231 2.09284 2.92297 2.89293 2.09229 2.09270 2.91742 2.09747 2.09753 2.91721 2.09764 2.09737 2.10420 2.09486 2.10445 2.09466 2.09019 2.08888 2.09022 2.08886 2.09022 2.09028 2.88736 2.08960 2.10100 2.88720 2.08965 2.10090 2.08604 2.09102 2.08605 2.09110 2.90583 2.00046 2.00036 2.02226 2.02268 1.96137 1.91937 1.91607 1.90293 1.89754 1.86385 1.96094 1.91924 1.91577 1.90292 1.89841 1.86389 1.96391 1.90898 1.91132 1.91091 1.90873 1.85692 1.96405 1.90893 1.91122 1.91038 1.90937 1.85681 1.87245 1.90413 1.92648 1.93425 1.94094 1.88566 1.87259 1.90381 1.92675 1.93347 1.94132 1.88594 1.93621 1.94524 1.93671 1.88197 1.87842 1.88264 1.94533 1.93642 1.93658 1.88211 1.88263 1.87813 1.98747 1.83525 1.94283 1.87960 1.91916 1.89459 1.98528 1.83582 1.94406 1.87958 1.91995 1.89420 1.88610 1.89837 1.88103 1.94391 1.94815 1.90453 1.88579 1.89740 1.88215 1.94292 1.94907 1.90478 2.18514 1.94785 2.14972 2.18514 1.94820 2.14944 3.06411 0.96770 -1.10174 1.46979 -2.75990 -0.71167 3.08394 0.98856 -1.08119 1.47484 -2.75568 -0.70697 2.97260 0.85987 -1.20277 0.02344 3.13259 2.96945 0.85867 -1.20436 0.02884 3.14049 -3.12798 -1.00014 1.02850 1.03193 -3.12343 -1.09478 -1.01389 1.11394 -3.14060 3.13913 -1.06694 1.03091 -1.01143 1.06569 -3.11965 1.01445 3.09157 -1.09377 -3.13156 -1.00435 1.02407 1.02874 -3.12723 -1.09881 -1.01686 1.11035 3.13878 3.14077 -1.06603 1.03190 -1.01025 1.06613 -3.11912 1.01615 3.09253 -1.09272 -1.03970 -3.13708 1.04753 3.11675 1.01937 -1.07920 1.08848 -1.00890 -3.10747 -3.14001 -1.04226 1.04466 1.01679 3.11454 -1.08173 -1.01141 1.08634 -3.10992 -1.36349 0.72068 2.85427 2.89194 -1.30707 0.82652 0.83054 2.91471 -1.23488 -1.35609 0.72611 2.85996 2.89990 -1.30108 0.83277 0.83854 2.92074 -1.22859 0.57410 -2.59673 -2.59917 0.51319 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00003 0.00002 -0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00006 0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00001 0.00001 0.00006 -0.00007 0.00010 0.00003 0.00000 -0.00013 -0.00019 -0.00017 -0.00003 -0.00001 0.00001 0.00059 0.00067 0.00070 0.00128 0.00136 0.00135 -0.00020 -0.00022 -0.00053 -0.00046 -0.00049 0.00010 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00023 -0.00016 -0.00015 -0.00024 -0.00017 -0.00015 -0.00022 -0.00015 -0.00013 0.00012 0.00008 0.00008 0.00008 0.00004 0.00004 0.00005 0.00001 0.00002 -0.00004 -0.00003 -0.00010 -0.00003 -0.00002 -0.00009 0.00001 0.00002 -0.00004 -0.00015 -0.00014 -0.00015 -0.00014 -0.00013 -0.00014 -0.00017 -0.00016 -0.00017 0.00007 0.00007 0.00007 0.00012 0.00012 0.00012 0.00010 0.00010 0.00010 -0.00003 -0.00008 -0.00007 0.00000 -0.00005 -0.00004 -0.00005 -0.00010 -0.00009 0.00005 -0.00004 0.00002 0.00000 -0.00010 -0.00004 -0.00004 -0.00014 -0.00008 -0.00044 -0.00055 -0.00047 -0.00058 0.00003 0.00006 -0.00003 0.00002 -0.00007 -0.00002 0.00021 0.00004 0.00000 -0.00003 0.00008 -0.00002 -0.00004 -0.00001 0.00005 -0.00006 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00005 -0.00002 -0.00002 0.00003 -0.00001 0.00005 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00011 -0.00001 0.00003 -0.00003 0.00002 -0.00006 0.00001 0.00007 -0.00004 -0.00001 0.00003 -0.00009 -0.00007 -0.00010 0.00003 -0.00041 0.00005 0.00002 0.00026 0.00009 0.00001 -0.00006 -0.00002 -0.00001 0.00008 0.00002 -0.00001 0.00014 -0.00010 -0.00004 0.00001 -0.00004 0.00003 -0.00009 0.00001 -0.00001 0.00004 -0.00001 0.00006 0.00023 -0.00003 -0.00002 0.00001 -0.00014 -0.00004 0.00006 0.00002 0.00000 0.00002 0.00003 -0.00014 0.00005 0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00003 -0.00005 0.00000 0.00003 -0.00003 0.00002 0.00007 -0.00005 -0.00001 0.00005 -0.00010 0.00005 -0.00026 0.00014 -0.00005 0.00006 0.00008 0.00005 0.00004 0.00000 0.00007 0.00015 -0.00004 -0.00022 -0.00010 -0.00001 -0.00017 0.00002 0.00007 0.00018 -0.00003 0.00015 -0.00012 0.00008 -0.00005 -0.00004 -0.00037 -0.00050 -0.00042 -0.00043 -0.00036 -0.00033 -0.00129 -0.00137 -0.00121 0.00140 0.00143 0.00154 0.00254 0.00233 0.00255 -0.00056 -0.00063 -0.00243 -0.00239 -0.00250 -0.00005 -0.00039 -0.00001 0.00002 -0.00003 -0.00010 -0.00007 -0.00011 -0.00016 -0.00013 -0.00017 -0.00074 -0.00063 -0.00078 -0.00078 -0.00067 -0.00081 -0.00057 -0.00046 -0.00061 -0.00024 -0.00024 -0.00016 -0.00029 -0.00029 -0.00022 -0.00026 -0.00026 -0.00018 -0.00007 0.00001 -0.00013 -0.00007 0.00001 -0.00013 -0.00003 0.00005 -0.00009 -0.00056 -0.00058 -0.00057 -0.00053 -0.00055 -0.00055 -0.00055 -0.00057 -0.00057 0.00004 0.00007 0.00006 0.00005 0.00008 0.00007 -0.00003 -0.00001 -0.00002 -0.00004 0.00008 -0.00012 -0.00004 0.00007 -0.00013 -0.00008 0.00004 -0.00017 -0.00042 -0.00048 -0.00018 -0.00048 -0.00054 -0.00025 -0.00062 -0.00068 -0.00038 0.00061 0.00028 0.00053 0.00021 2.79273 2.75832 2.79308 2.75832 2.83641 2.61790 2.83628 2.61736 2.35601 2.35610 2.92267 2.89282 2.09227 2.09283 2.92302 2.89287 2.09228 2.09270 2.91741 2.09748 2.09752 2.91725 2.09759 2.09735 2.10418 2.09489 2.10444 2.09471 2.09019 2.08889 2.09023 2.08886 2.09021 2.09028 2.88725 2.08959 2.10103 2.88716 2.08968 2.10084 2.08605 2.09109 2.08600 2.09110 2.90586 2.00037 2.00029 2.02216 2.02271 1.96096 1.91941 1.91609 1.90319 1.89763 1.86387 1.96088 1.91922 1.91576 1.90300 1.89844 1.86388 1.96404 1.90888 1.91128 1.91092 1.90869 1.85695 1.96396 1.90894 1.91121 1.91042 1.90936 1.85687 1.87268 1.90410 1.92646 1.93426 1.94079 1.88562 1.87266 1.90383 1.92675 1.93349 1.94135 1.88580 1.93626 1.94526 1.93668 1.88195 1.87840 1.88264 1.94536 1.93637 1.93658 1.88214 1.88260 1.87815 1.98754 1.83520 1.94282 1.87965 1.91906 1.89465 1.98502 1.83597 1.94401 1.87963 1.92004 1.89424 1.88614 1.89837 1.88110 1.94406 1.94811 1.90431 1.88569 1.89740 1.88198 1.94294 1.94914 1.90496 2.18510 1.94800 2.14960 2.18522 1.94815 2.14940 3.06373 0.96720 -1.10216 1.46936 -2.76026 -0.71200 3.08265 0.98719 -1.08240 1.47624 -2.75425 -0.70543 2.97514 0.86220 -1.20022 0.02289 3.13195 2.96703 0.85628 -1.20686 0.02879 3.14010 -3.12799 -1.00013 1.02847 1.03183 -3.12349 -1.09489 -1.01405 1.11382 -3.14077 3.13839 -1.06757 1.03013 -1.01220 1.06502 -3.12046 1.01388 3.09111 -1.09437 -3.13180 -1.00459 1.02391 1.02845 -3.12752 -1.09902 -1.01712 1.11009 3.13859 3.14071 -1.06602 1.03178 -1.01032 1.06614 -3.11925 1.01612 3.09258 -1.09281 -1.04026 -3.13766 1.04696 3.11622 1.01882 -1.07975 1.08793 -1.00948 -3.10804 -3.13997 -1.04219 1.04472 1.01684 3.11462 -1.08166 -1.01144 1.08634 -3.10994 -1.36353 0.72076 2.85415 2.89190 -1.30700 0.82639 0.83046 2.91474 -1.23505 -1.35651 0.72563 2.85978 2.89942 -1.30163 0.83252 0.83792 2.92006 -1.22897 0.57470 -2.59644 -2.59864 0.51340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.007492 0.001924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.298927e-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 R42 R43 R44 R45 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 11 15 12 16 17 19 18 20 19 20 9 11 21 22 10 12 23 24 13 25 26 14 27 28 29 30 31 32 33 34 35 36 37 38 17 39 40 18 41 42 43 44 45 46 20 1.4778 1.4596 1.478 1.4596 1.501 1.3853 1.5008 1.385 1.2468 1.2468 1.5466 1.5308 1.1072 1.1075 1.5468 1.5309 1.1072 1.1074 1.5438 1.1099 1.11 1.5437 1.11 1.1099 1.1135 1.1086 1.1136 1.1084 1.1061 1.1054 1.1061 1.1054 1.1061 1.1061 1.5279 1.1058 1.1118 1.5278 1.1058 1.1117 1.1039 1.1065 1.1039 1.1066 1.5377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 17 18 9 9 9 11 11 21 10 10 10 12 12 23 7 7 7 13 13 25 8 8 8 14 14 27 1 1 1 7 7 29 2 2 2 8 8 31 9 9 9 33 33 34 10 10 10 36 36 37 1 1 1 17 17 39 2 2 2 18 18 41 3 3 3 15 15 43 4 4 4 16 16 45 3 3 5 4 4 6 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 15 16 19 20 11 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 15 43 44 43 44 44 16 45 46 45 46 46 5 20 20 6 19 19 114.6179 114.6124 115.8668 115.8913 112.3783 109.9717 109.7827 109.0298 108.7208 106.791 112.3534 109.9642 109.7653 109.0292 108.7712 106.7931 112.5236 109.3763 109.5107 109.4873 109.3621 106.3935 112.5318 109.3735 109.5049 109.4565 109.3986 106.3874 107.2833 109.0986 110.3792 110.8244 111.2075 108.0406 107.2917 109.0804 110.3945 110.7796 111.2296 108.0565 110.9366 111.4542 110.9655 107.829 107.6257 107.8674 111.4591 110.9489 110.9578 107.8367 107.8665 107.6088 113.8737 105.1519 111.3159 107.6932 109.9597 108.5522 113.7483 105.1849 111.3864 107.6918 110.0052 108.5295 108.0655 108.7684 107.7753 111.3778 111.621 109.1217 108.048 108.7131 107.8392 111.3209 111.6737 109.1356 125.1991 111.6034 123.1701 125.199 111.6238 123.1539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 11 16 16 16 12 12 12 19 19 19 17 17 20 20 20 18 18 11 11 11 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 12 12 12 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 1 39 39 39 40 40 40 2 2 2 41 41 41 42 42 42 3 3 5 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 11 11 11 15 15 15 12 12 12 16 16 16 17 17 17 19 19 18 18 18 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 7 29 30 17 39 40 8 31 32 18 41 42 15 43 44 5 20 16 45 46 6 19 13 25 26 13 25 26 13 25 26 1 29 30 1 29 30 1 29 30 14 27 28 14 27 28 14 27 28 2 31 32 2 31 32 2 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 3 43 44 3 43 44 3 43 44 4 45 46 4 45 46 4 45 46 4 6 4 175.5603 55.4453 -63.1252 84.2127 -158.1304 -40.7758 176.6965 56.6403 -61.9477 84.502 -157.889 -40.5064 170.3174 49.267 -68.9139 1.3433 179.4841 170.1372 49.1982 -69.0046 1.6525 179.9366 -179.22 -57.3041 58.9286 59.125 -178.9591 -62.7264 -58.0916 63.8243 -179.943 179.859 -61.1311 59.0669 -57.9505 61.0594 -178.7426 58.1238 177.1337 -62.6683 -179.4254 -57.5453 58.6752 58.9425 -179.1774 -62.9569 -58.2618 63.6183 179.8387 179.9531 -61.0792 59.1237 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.14619999999985 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5.924853 1.105388 8.053598 7.203988 6.054462 7.865382 7.087340 8.126133 8.042333 3.829194 3.822425 6.608299 7.804808 2.529892 2.524182 7.275734 5.984061 4.960268 4.943827 4.827407 6.376212 1.787174 0.000000 5.141736 7.053729 6.899633 6.740058 8.221481 8.829600 2.836232 7.481356 2.197468 7.451563 4.254141 6.473434 1.106096 8.739097 6.526340 6.570911 7.099561 7.279798 7.542658 7.728578 3.180355 2.618242 7.570519 8.479548 2.544975 3.106503 7.588102 6.567564 4.826503 4.467520 5.420254 6.632675 1.785430 1.787623 0.000000 6.299316 5.942065 6.793493 7.412161 9.041112 8.968972 6.717264 3.534808 6.873979 2.203056 5.888508 4.753332 8.033665 1.105378 5.969592 7.204730 7.010505 7.856570 7.993114 8.095258 6.529596 7.754206 3.829010 3.822660 7.287861 5.983326 2.528490 2.525578 4.795473 6.372690 4.958383 4.944555 7.908961 8.366929 8.942224 0.000000 7.092321 5.145723 7.324776 7.295450 9.552893 8.977298 7.007076 2.833788 6.765627 2.197158 6.327814 4.259380 7.851167 1.106095 6.945969 6.509646 7.851374 7.405418 8.393072 8.179128 6.964332 8.085870 2.625969 3.163840 7.055042 5.749916 3.107276 2.545932 5.224913 6.649501 4.482060 4.818275 7.835317 7.949848 8.841249 1.787264 0.000000 6.978715 5.142184 6.665294 6.867949 8.755287 8.179727 7.444655 2.835020 7.454913 2.197294 6.435826 4.254305 8.741489 1.106126 6.471778 6.524379 7.184644 7.083275 7.661981 7.496760 7.503722 8.444537 3.176168 2.618110 7.617611 6.576490 2.545296 3.106674 5.376685 6.629882 4.824672 4.470316 8.821963 8.967208 9.626958 1.787628 1.785274 0.000000 2.048638 7.275155 3.389085 5.856993 4.885855 6.882781 4.439091 6.455415 5.812832 5.592571 3.345956 6.004498 6.999004 6.588317 1.105769 7.493009 2.141085 7.261035 4.558245 5.807292 4.439353 4.627148 7.388695 6.869730 6.100435 5.970641 4.679618 5.418428 3.550354 3.801856 5.883827 5.186774 7.048082 7.945522 7.165589 6.322900 7.508583 6.989890 0.000000 2.132223 5.619928 2.597598 4.665402 4.708243 5.949176 4.049750 4.678259 5.088048 3.897142 2.630125 4.309069 6.485829 5.002234 1.111800 6.026936 2.174954 5.926314 3.962754 4.847730 4.237235 4.568250 5.646619 5.069990 5.268036 4.999139 2.957869 3.869586 2.386556 2.948147 4.327489 3.509098 6.650667 7.272165 6.860908 4.928468 5.925835 5.371062 1.800315 0.000000 7.298093 2.049108 5.854077 3.389502 6.886089 4.885823 6.515961 4.442520 5.665363 5.815060 6.031811 3.345781 6.684301 7.003058 7.493992 1.105796 7.261338 2.141010 5.807783 4.558267 7.435268 6.957389 4.447348 4.629924 4.773391 5.458204 6.100715 5.972174 5.875006 5.226093 3.553177 3.795648 7.589356 6.425085 7.106846 7.948947 7.055404 7.168181 8.596000 7.122847 0.000000 5.651850 2.133068 4.670985 2.601171 5.955821 4.710225 4.742482 4.056077 3.967857 5.092252 4.342158 2.629715 5.088400 6.492626 6.040521 1.111749 5.937041 2.175421 4.853103 3.965958 5.699809 5.157393 4.254641 4.568953 3.047652 3.907807 5.265362 5.006112 4.327172 3.548601 2.398354 2.930690 6.000554 5.012873 5.474281 7.278023 6.663867 6.863900 7.137607 5.799838 1.800038 0.000000 2.670595 6.862622 2.130207 4.479829 2.618641 5.090835 4.592858 6.932190 5.785754 6.623879 3.529295 5.978149 6.978437 7.921818 2.186948 6.603015 1.103884 5.978621 2.645819 4.099054 5.126244 4.359499 7.883954 7.259809 5.634115 6.257225 5.764574 6.542310 4.220678 3.249367 5.908122 5.015943 7.383877 7.851152 6.867662 7.981743 8.785804 8.219865 2.595827 3.094737 7.653616 6.245990 0.000000 3.443203 6.821524 2.119311 4.727597 2.853486 4.999004 5.638204 6.533367 6.766512 6.121040 4.280171 5.876938 8.118738 7.218721 2.191999 6.861436 1.106520 6.166368 2.772779 4.161969 6.056147 5.697077 7.592182 6.638877 6.653868 6.977979 5.101193 6.298596 4.557308 4.074091 6.090802 4.816905 8.460944 8.940957 8.200170 7.237442 8.203247 7.319197 2.420817 2.607971 7.933642 6.759678 1.800887 0.000000 6.874805 2.668925 4.473263 2.129310 5.089029 2.619062 6.978030 4.582116 6.679215 5.780291 5.997320 3.533681 7.993133 6.966254 6.596469 2.186159 5.971552 1.103888 4.095771 2.644511 7.913339 7.331827 5.113985 4.337803 5.839875 6.570870 5.631828 6.257407 5.890961 5.054840 4.237005 3.257863 8.842577 8.057501 8.310266 7.841177 7.371549 6.849057 7.643346 6.228493 2.592558 3.095015 6.458576 6.356516 0.000000 6.847420 3.442996 4.730285 2.119987 5.005823 2.853928 6.593205 5.631789 6.182906 6.760785 5.902020 4.280158 7.303301 8.110300 6.869154 2.192614 6.172877 1.106564 4.166207 2.774436 7.641961 6.729349 6.056395 5.680417 5.175735 6.329118 6.644176 6.978620 6.079357 4.849106 4.572729 4.064323 8.277540 7.321646 7.427384 8.932639 8.457406 8.185051 7.941304 6.754308 2.423643 2.606840 6.371192 6.752478 1.801081 0.000000 0.2546512 0.2134353 0.1763516 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= 228 228 228 228 228 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 14878 NPrTT= 74418 LenC2= 13099 LenP2D= 39954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.10D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 242 242 243 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -998.615454157977 -998.768971846774 -0.153517688797 -998.898437704052 -0.129465857278 -997.982436738848 0.916000965204 -999.026159609220 -1.043722870372 -999.095358605948 -0.069198996728 -999.111060894797 -0.015702288849 -999.111547234249 -0.000486339452 -999.111565069668 -0.000017835419 -999.111482367133 0.000082702536 -999.111482566938 -0.000000199806 -999.111482592347 -0.000000025409 -999.111482637422 -0.000000045075 -999.111482641414 -0.000000003992 -999.111482641778 -0.000000000363 -999.111482641876 -0.000000000098 -999.111482642 16 9.955206611495e+02 -5.498378734109e+03 1.922886083602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.11516103e-03 6.31394704e-01 -1.21312142e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013657385 0.006608876 0.002388500 -0.013728603 0.006331986 -0.002648435 -0.015876059 0.006772733 0.009549890 0.015781326 0.006640819 -0.009807873 0.047537009 -0.046931737 -0.029779582 -0.046942011 -0.046346326 0.031583267 -0.002497535 -0.002255466 -0.005292256 0.002555502 -0.002070621 0.005401344 -0.000446788 -0.001676355 -0.001419876 0.000440467 -0.001557357 0.001456869 0.010595518 -0.001958848 0.009580261 -0.010547014 -0.002454164 -0.009473775 0.002874463 -0.003632034 -0.004150304 -0.002832690 -0.003505717 0.004278964 0.010912938 0.011663200 0.009920256 -0.011065223 0.011245494 -0.010296361 -0.006597136 0.002085377 0.012970469 0.006546293 0.001671777 -0.013117723 -0.054799393 0.029716604 0.018626947 0.054422690 0.029663544 -0.019770068 -0.002071690 0.000584416 -0.001889924 -0.002966406 -0.001511212 -0.000707251 0.002068323 0.000705725 0.001858996 0.002963716 -0.001443838 0.000755518 -0.000154686 0.000015667 0.000685884 -0.000112344 0.000990185 -0.000398358 0.000157080 -0.000037480 -0.000676613 0.000108353 0.001004773 0.000364411 -0.001445220 0.000291690 -0.007377624 0.001489501 -0.002103973 -0.004765979 0.001412339 0.000585582 0.007353456 -0.001459449 -0.001953829 0.004842227 0.003008037 0.005929558 -0.000796996 0.001742249 -0.004067605 -0.005123163 0.001351907 -0.002894955 0.005752617 -0.001685154 -0.003887722 0.005276192 -0.003085415 0.005917550 0.000574141 -0.001311898 -0.003127545 -0.005634309 -0.008473107 -0.001070449 0.000153877 -0.005270787 0.000375324 -0.000863699 0.008492970 -0.000977180 -0.000119251 0.005292330 0.000389595 0.000813897 0.000877408 0.002902534 -0.000938540 0.006602558 0.000262888 -0.001033709 -0.000910732 0.002897360 0.000870549 -0.006611022 0.000211152 0.001023139 0.054799393 0.012891098 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -999.140343598065 -999.140411636114 -0.000068038049 -999.140397577143 0.000014058971 -999.140394389778 0.000003187365 -999.140398188387 -0.000003798609 -999.140398283681 -0.000000095294 -999.140398326199 -0.000000042519 -999.140398330876 -0.000000004677 -999.140398331987 -0.000000001111 -999.140398332017 -0.000000000030 -999.140398332 10 9.943790719930e+02 -5.689620417239e+03 2.019027083216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832814 -18.832781 -18.788941 -18.788911 -18.766606 -18.766486 -10.057797 -10.057734 -9.972925 -9.972876 -9.961390 -9.961336 -9.938963 -9.938798 -9.899381 -9.899272 -9.892151 -9.892112 -9.885799 -9.885728 -1.045452 -1.023796 -0.965595 -0.953403 -0.934397 -0.933724 -0.736922 -0.728075 -0.717576 -0.705515 -0.664379 -0.651602 -0.629760 -0.590269 -0.571748 -0.550091 -0.546141 -0.525315 -0.525272 -0.517230 -0.506647 -0.466918 -0.460438 -0.439345 -0.434172 -0.432177 -0.426008 -0.419943 -0.418125 -0.409607 -0.405142 -0.402185 -0.391706 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57.410705 57.383709 57.392388 57.385117 57.395660 57.401494 57.390033 57.385957 57.373087 57.373770 105.850683 105.851238 105.842800 105.841273 105.844706 105.844575 9.943790719930D+02 PT18055.500S 2018-01-16T19:49:22.000+01:00 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 41 42 43 44 45 46 O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.255246 -0.255240 -0.230820 -0.230812 -0.181702 -0.181706 -0.369424 -0.369427 -0.351675 -0.351677 -0.295516 -0.295501 -0.700512 -0.700506 -0.293787 -0.293782 -0.318010 -0.318053 0.168435 0.168475 0.205435 0.204172 0.205447 0.204154 0.201685 0.192840 0.201673 0.192849 0.186740 0.243648 0.186711 0.243674 0.213607 0.218448 0.214521 0.218445 0.213608 0.214519 0.233120 0.209819 0.233123 0.209805 0.261633 0.242580 0.261645 0.242588 0.00000 -18.76649 -10.05780 -10.05773 -9.97292 -9.97288 -9.96139 -9.96134 -9.93896 -9.93880 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3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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0.10037 1.17460 0.81396 0.80730 0.25691 0.79815 0.82487 0.83060 0.14817 0.07555 0.09056 1.17460 0.81396 0.80729 0.25671 0.81113 0.80127 0.84132 0.13598 0.07036 0.10823 0.51186 0.28212 0.51147 0.28345 0.51185 0.28221 0.51151 0.28326 0.51363 0.29859 0.51366 0.29878 0.51367 0.29922 0.51369 0.29864 0.51646 0.30267 0.51427 0.26949 0.51630 0.30378 0.51417 0.26722 0.51058 0.27689 0.51112 0.27290 0.51057 0.27675 0.51112 0.27287 0.51056 0.27685 0.51055 0.27680 0.51227 0.26398 0.50981 0.29664 0.51226 0.26398 0.50981 0.29639 0.50733 0.23530 0.50985 0.25896 0.50738 0.23542 0.50981 0.25922 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 46 O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271196 -0.271766 -0.253543 -0.253363 -0.193829 -0.193818 -0.372456 -0.372551 -0.341534 -0.340866 -0.252455 -0.253748 -0.686467 -0.686906 -0.300319 -0.300075 -0.238097 -0.237583 0.179340 0.179148 0.206029 0.205083 0.205944 0.205221 0.187781 0.187553 0.187109 0.187678 0.180867 0.216240 0.179917 0.218614 0.212529 0.215979 0.212681 0.216012 0.212592 0.212644 0.223753 0.193551 0.223755 0.193804 0.257371 0.231196 0.257204 0.230977 0.00000 1.45637346e-01 1.34380490e+00 3.50456047e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3702 3.4156 0.8908 3.5492 -130.5973 -145.4124 -110.3943 -0.6466 -5.2967 -9.8692 -1.7960 -16.6110 18.4070 -0.6466 -5.2967 -9.8692 26.4068 231.9133 34.1488 30.2365 29.7001 19.7873 2.2274 15.2362 81.3531 -0.8608 -3339.8131 -4908.2649 -2200.5382 -8.9907 -258.4970 -90.3149 -480.0460 -113.0790 -298.9518 -1281.0072 -983.2939 -1125.0154 -79.4831 -101.9578 -35.5614 0 -999.1403983 9.557E-9 1.708E-5 -1.3352574,-12.3498887,13.6851461,-0.4807458,-3.9379751,-7.3375105 C01 [X(C14H26O6)] 0.1456373 1.3438049 0.350456 @ 0.000000211 -0.000007155 -0.000009240 -0.000011053 -0.000048937 0.000031214 0.000030723 -0.000008028 0.000014631 0.000044775 0.000014034 0.000025651 -0.000009349 0.000002915 -0.000007802 0.000030940 0.000015621 0.000023044 0.000017017 -0.000020612 0.000038216 0.000000928 0.000006373 -0.000027300 -0.000013009 0.000004416 -0.000017958 0.000033446 -0.000009911 0.000008515 0.000007101 0.000017048 -0.000005934 -0.000017400 0.000035651 -0.000019013 -0.000014037 -0.000000911 0.000000455 -0.000006977 0.000014794 -0.000000538 -0.000013637 -0.000016955 0.000020011 0.000040745 0.000014054 -0.000012509 -0.000014224 0.000050257 -0.000026410 -0.000066755 0.000008998 -0.000038992 0.000000009 0.000012804 0.000024498 -0.000068367 -0.000041850 -0.000010618 0.000005618 -0.000000571 -0.000017136 0.000002222 0.000001196 0.000003457 -0.000004082 0.000003531 0.000004663 0.000000345 0.000004486 -0.000001997 0.000001993 -0.000007677 0.000000703 0.000006731 -0.000002206 0.000000429 -0.000004394 0.000010556 -0.000007541 -0.000006976 0.000000089 -0.000002670 -0.000002857 -0.000003123 0.000004365 -0.000000394 0.000004201 -0.000008971 0.000005109 -0.000009631 -0.000002633 0.000011334 -0.000012522 0.000007452 0.000003478 -0.000001409 -0.000007607 0.000005490 -0.000003064 -0.000005700 0.000005324 -0.000006436 0.000000603 -0.000001290 0.000004969 -0.000002256 0.000003813 0.000001601 -0.000006368 0.000003107 0.000005171 0.000000268 -0.000000567 0.000001363 -0.000000031 -0.000006542 0.000002464 -0.000003485 0.000006796 0.000002926 -0.000011655 -0.000013914 -0.000005552 0.000013427 -0.000006897 -0.000015238 0.000009436 -0.000004272 -0.000015005 0.000011139 0.000012218 -0.000002367 0.000010468 0.000007521 -0.000000358 0.000001715 264.14619999999985 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,15,16,17,18,19,20,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,15.1,16.1/rA:46OOOOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s7;s2s8;s9;s10;s1;s2;s3s15;s4s16;s3s5;s4s6s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000242717 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H26O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.14619999999985 0 1 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,15,16,17,18,19,20,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,15.1,16.1/rA:46OOOOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s7;s2s8;s9;s10;s1;s2;s3s15;s4s16;s3s5;s4s6s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8879.inp" -scrdir="/scratch/" chk=000242717-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000242717 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000192 0.000050 0.081102 0.025509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.881908e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1677.0738753602 252 584 252 79 79 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 46 46 46 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 0 264.14619999999985 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,15,16,17,18,19,20,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,15.1,16.1/rA:46OOOOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s7;s2s8;s9;s10;s1;s2;s3s15;s4s16;s3s5;s4s6s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.206799 0.000000 3.116333 4.917889 0.000000 4.936423 3.109402 2.660050 0.000000 4.889615 6.488982 2.337678 3.535905 0.000000 6.501122 4.884968 3.535401 2.337440 2.949659 0.000000 2.423149 5.768304 4.566545 5.185304 6.306774 7.248763 0.000000 5.735647 2.423492 5.140145 4.547971 7.209302 6.284973 5.638971 0.000000 3.823519 5.153169 5.332010 5.183341 7.067440 7.433132 1.546565 5.315326 0.000000 5.102415 3.823808 5.137818 5.316256 7.391964 7.049930 5.286243 1.546771 5.270618 0.000000 1.477834 5.002698 3.177421 4.168675 5.162348 6.120310 1.530823 4.733911 2.556953 4.348397 0.000000 4.991355 1.478049 4.148983 3.172475 6.106464 5.161858 4.744026 1.530871 4.374508 2.556792 3.842079 0.000000 4.992478 6.434304 6.767015 6.551203 8.343930 8.767655 2.569926 6.658976 1.543833 6.599953 3.934075 5.789264 0.000000 6.372241 4.993072 6.493183 6.745372 8.711403 8.315003 6.626175 2.570127 6.603277 1.543720 5.759890 3.934017 7.819481 0.000000 1.459613 6.218310 2.451523 4.790761 4.264565 5.983967 3.770922 5.581740 5.020448 4.896209 2.472161 4.990352 6.322477 6.063023 0.000000 6.237933 1.459627 4.786873 2.451004 5.984428 4.264432 5.635573 3.771865 4.960832 5.020972 5.014944 2.472277 6.144328 6.323486 6.391374 0.000000 2.504044 6.229376 1.501002 4.129180 2.778877 4.837050 4.580873 6.066607 5.706019 5.702352 3.261004 5.256594 7.038155 6.944431 1.527926 6.176927 0.000000 6.248756 2.502196 4.127165 1.500785 4.838680 2.779076 6.118926 4.572433 5.760522 5.700084 5.279315 3.261908 7.019763 7.028373 6.178150 1.527838 5.609705 0.000000 4.305275 5.269300 1.385346 2.419189 1.246751 2.452766 5.541930 5.983499 6.168691 6.239632 4.308807 4.861587 7.534228 7.594012 3.726419 4.852006 2.446753 3.810887 0.000000 5.282529 4.297153 2.419156 1.385026 2.452900 1.246810 6.021160 5.516073 6.276885 6.146184 4.875098 4.303388 7.644132 7.501520 4.853314 3.725606 3.810902 2.446626 1.537697 0.000000 2.636725 6.525929 5.285434 6.160462 7.108118 8.201620 1.107203 6.035396 2.188035 5.428413 2.162086 5.377827 2.815025 6.605379 3.994054 6.558527 5.071681 7.106515 6.379116 6.960750 0.000000 2.633505 6.449084 4.713963 5.403737 6.103312 7.303412 1.107486 6.575949 2.185817 6.293947 2.158292 5.545250 2.804060 7.667931 4.035499 6.099231 4.614030 6.409983 5.515121 6.103459 1.777887 0.000000 6.512335 2.636481 6.127053 5.275173 8.173040 7.089809 6.059017 1.107191 5.483361 2.188111 5.386926 2.162111 6.667601 2.813734 6.519244 4.000640 7.067795 5.067623 6.933356 6.360156 6.413062 7.034149 0.000000 6.396905 2.635393 5.333811 4.678621 7.238333 6.061592 6.566251 1.107407 6.318708 2.185716 5.521179 2.158929 7.699431 2.805365 6.020968 4.032300 6.330581 4.594847 6.041284 5.468302 6.999796 7.450949 1.777838 0.000000 4.128523 4.550320 4.977229 4.388898 6.527453 6.627375 2.182396 5.200900 1.109936 5.447278 2.781539 4.022590 2.181434 6.874512 5.187852 4.105556 5.589584 4.856718 5.611649 5.533755 3.100942 2.542076 5.394386 6.117590 0.000000 4.140135 4.675164 5.536860 5.307950 7.488483 7.620828 2.184155 4.516718 1.109964 4.437118 2.796446 3.807607 2.179835 5.681347 5.168628 4.775114 5.986360 5.759221 6.477151 6.482078 2.539440 3.100802 4.571440 5.578103 1.777468 0.000000 4.474581 4.130265 4.331288 4.956388 6.575589 6.508695 5.147708 2.182607 5.424341 1.110025 3.973982 2.783160 6.846706 2.181002 4.019348 5.185734 4.781165 5.581927 5.487218 5.584778 5.315947 6.067070 3.101091 2.540582 5.572899 4.762985 0.000000 4.647208 4.138383 5.286650 5.533459 7.601714 7.484586 4.493847 2.184202 4.434685 1.109883 3.796474 2.794062 5.671859 2.180149 4.740512 5.170762 5.729812 5.986818 6.465837 6.470197 4.524685 5.558585 2.540914 3.100603 4.780127 3.541794 1.777403 0.000000 2.121485 4.535657 3.480974 4.331841 5.703144 6.344434 2.189805 3.823373 2.831748 3.277917 1.113494 3.200136 4.267469 4.660333 2.699534 4.864170 3.684098 5.298738 4.721332 5.132956 2.521502 3.093867 4.474038 4.656606 3.156308 2.613957 2.979393 2.695927 0.000000 2.133980 4.400125 2.519695 3.132399 4.374855 5.106440 2.190909 4.620954 2.819123 4.571896 1.108553 3.455977 4.252747 6.077889 2.775651 4.192954 3.027620 4.287724 3.449226 3.866640 3.095766 2.530720 5.316449 5.301397 2.585831 3.154117 4.178485 4.209614 1.798139 0.000000 4.556791 2.121538 4.347251 3.502197 6.362589 5.725103 3.854567 2.189379 3.314144 2.830410 3.228111 1.113625 4.693748 4.265146 4.874989 2.708335 5.312625 3.700822 5.151503 4.742625 4.486593 4.701321 2.521097 3.094046 3.036062 2.710747 3.157909 2.610046 2.637943 2.969619 0.000000 4.365828 2.134279 3.098158 2.501279 5.080437 4.372654 4.601449 2.191147 4.565534 2.819562 3.428774 1.108446 6.074385 4.254163 4.154003 2.766866 4.250491 3.022153 3.840956 3.436219 5.281499 5.294268 3.095876 2.531356 4.190585 4.193927 2.588238 3.151359 2.918166 2.923094 1.798340 0.000000 5.144679 7.137489 7.311646 7.373685 9.002937 9.599861 2.832256 7.021764 2.197090 6.744488 4.259393 6.342342 1.106080 7.830531 6.505044 7.013064 7.411978 7.914321 8.206612 8.435043 2.625900 3.159762 7.007551 8.097979 3.107466 2.546135 7.010302 5.724837 4.485476 4.817009 5.245322 6.634268 0.000000 5.941606 6.370064 7.432385 6.849954 8.995839 9.097938 3.534579 6.765053 2.203103 6.885741 4.753494 5.924853 1.105389 8.053598 7.203989 6.054462 7.865383 7.087340 8.126133 8.042333 3.829195 3.822425 6.608299 7.804808 2.529892 2.524182 7.275734 5.984061 4.960268 4.943828 4.827407 6.376213 1.787175 0.000000 5.141735 7.053730 6.899633 6.740059 8.221480 8.829600 2.836232 7.481357 2.197469 7.451563 4.254141 6.473435 1.106096 8.739097 6.526340 6.570911 7.099562 7.279798 7.542657 7.728579 3.180355 2.618242 7.570519 8.479549 2.544974 3.106504 7.588103 6.567564 4.826503 4.467520 5.420254 6.632676 1.785431 1.787624 0.000000 6.299316 5.942065 6.793494 7.412161 9.041112 8.968972 6.717264 3.534809 6.873979 2.203056 5.888508 4.753332 8.033665 1.105378 5.969591 7.204730 7.010505 7.856570 7.993114 8.095259 6.529596 7.754206 3.829010 3.822660 7.287861 5.983326 2.528489 2.525578 4.795473 6.372690 4.958383 4.944555 7.908961 8.366929 8.942224 0.000000 7.092321 5.145723 7.324776 7.295450 9.552892 8.977298 7.007076 2.833788 6.765627 2.197158 6.327814 4.259380 7.851167 1.106095 6.945969 6.509647 7.851374 7.405418 8.393072 8.179129 6.964332 8.085870 2.625969 3.163840 7.055043 5.749916 3.107276 2.545933 5.224913 6.649501 4.482060 4.818274 7.835318 7.949848 8.841250 1.787264 0.000000 6.978715 5.142183 6.665294 6.867949 8.755287 8.179727 7.444655 2.835019 7.454912 2.197294 6.435826 4.254304 8.741488 1.106126 6.471778 6.524378 7.184644 7.083274 7.661981 7.496760 7.503722 8.444537 3.176167 2.618109 7.617611 6.576490 2.545296 3.106674 5.376685 6.629882 4.824672 4.470315 8.821964 8.967208 9.626958 1.787629 1.785274 0.000000 2.048639 7.275156 3.389086 5.856994 4.885855 6.882782 4.439091 6.455416 5.812833 5.592572 3.345956 6.004499 6.999004 6.588318 1.105769 7.493009 2.141085 7.261035 4.558244 5.807292 4.439353 4.627149 7.388695 6.869731 6.100436 5.970642 4.679618 5.418429 3.550355 3.801856 5.883828 5.186775 7.048083 7.945523 7.165589 6.322900 7.508584 6.989890 0.000000 2.132222 5.619928 2.597598 4.665401 4.708242 5.949176 4.049749 4.678260 5.088048 3.897143 2.630125 4.309068 6.485829 5.002234 1.111800 6.026935 2.174953 5.926313 3.962753 4.847729 4.237235 4.568250 5.646619 5.069990 5.268036 4.999140 2.957869 3.869587 2.386557 2.948147 4.327489 3.509098 6.650667 7.272166 6.860908 4.928468 5.925835 5.371062 1.800315 0.000000 7.298093 2.049108 5.854077 3.389503 6.886088 4.885823 6.515961 4.442520 5.665363 5.815060 6.031811 3.345781 6.684301 7.003058 7.493993 1.105796 7.261338 2.141010 5.807783 4.558268 7.435268 6.957389 4.447348 4.629925 4.773391 5.458203 6.100715 5.972174 5.875006 5.226093 3.553177 3.795648 7.589357 6.425085 7.106846 7.948947 7.055404 7.168181 8.596001 7.122847 0.000000 5.651849 2.133068 4.670984 2.601171 5.955820 4.710225 4.742482 4.056077 3.967856 5.092251 4.342157 2.629715 5.088400 6.492625 6.040521 1.111748 5.937041 2.175420 4.853103 3.965958 5.699810 5.157393 4.254640 4.568953 3.047652 3.907807 5.265362 5.006112 4.327172 3.548601 2.398353 2.930690 6.000555 5.012873 5.474281 7.278023 6.663867 6.863899 7.137607 5.799837 1.800038 0.000000 2.670596 6.862622 2.130207 4.479828 2.618641 5.090835 4.592858 6.932190 5.785754 6.623879 3.529295 5.978149 6.978438 7.921818 2.186949 6.603015 1.103884 5.978620 2.645818 4.099053 5.126245 4.359500 7.883954 7.259810 5.634115 6.257226 5.764575 6.542311 4.220678 3.249367 5.908122 5.015943 7.383877 7.851153 6.867662 7.981743 8.785804 8.219865 2.595827 3.094736 7.653616 6.245990 0.000000 3.443203 6.821524 2.119311 4.727597 2.853486 4.999004 5.638203 6.533367 6.766512 6.121040 4.280171 5.876938 8.118738 7.218721 2.191998 6.861436 1.106519 6.166367 2.772779 4.161969 6.056146 5.697076 7.592182 6.638877 6.653868 6.977979 5.101193 6.298596 4.557308 4.074090 6.090801 4.816905 8.460944 8.940957 8.200170 7.237442 8.203247 7.319196 2.420816 2.607970 7.933641 6.759678 1.800887 0.000000 6.874805 2.668925 4.473263 2.129310 5.089029 2.619061 6.978030 4.582116 6.679215 5.780291 5.997320 3.533680 7.993133 6.966253 6.596469 2.186160 5.971552 1.103888 4.095771 2.644511 7.913339 7.331827 5.113984 4.337803 5.839876 6.570869 5.631828 6.257407 5.890962 5.054840 4.237005 3.257863 8.842577 8.057501 8.310266 7.841177 7.371549 6.849057 7.643346 6.228492 2.592558 3.095015 6.458576 6.356516 0.000000 6.847420 3.442997 4.730285 2.119988 5.005823 2.853927 6.593206 5.631789 6.182906 6.760785 5.902020 4.280158 7.303302 8.110300 6.869155 2.192614 6.172877 1.106565 4.166207 2.774436 7.641962 6.729349 6.056395 5.680417 5.175736 6.329119 6.644177 6.978620 6.079358 4.849107 4.572729 4.064324 8.277541 7.321646 7.427384 8.932640 8.457407 8.185051 7.941305 6.754308 2.423643 2.606841 6.371192 6.752478 1.801082 0.000000 C14H26O6 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 0 264.14619999999985 AuxInfo=1/0/N:13,14,9,10,7,8,11,12,15,16,17,18,19,20,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:13.3,14.3,15.1,16.1/rA:46OOOOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s1s7;s2s8;s9;s10;s1;s2;s3s15;s4s16;s3s5;s4s6s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2546512 0.2134353 0.1763516 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= 14878 NPrTT= 74418 LenC2= 13099 LenP2D= 39954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.10D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 241 243 243 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -998.645618618437 -998.775469518980 -0.129850900542 -998.809228092349 -0.033758573369 -998.201522125520 0.607705966829 -999.104066792170 -0.902544666651 -999.135443755095 -0.031376962925 -999.140213482752 -0.004769727657 -999.140348957273 -0.000135474521 -999.140369275618 -0.000020318345 -999.140303594011 0.000065681607 -999.140302863436 0.000000730575 -999.140303960885 -0.000001097449 -999.140304052496 -0.000000091611 -999.140304084226 -0.000000031730 -999.140304090368 -0.000000006143 -999.140304090730 -0.000000000362 -999.140304090794 -0.000000000064 -999.140304090747 0.000000000047 -999.140304091 18 9.943793605274e+02 -5.689620797165e+03 2.019027257187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428995. IVT= 212602 IEndB= 212602 NGot= 939524096 MDV= 431192114 LenX= 431192114 LenY= 431128169 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= 31878 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229739. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.28D+02 6.21D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.20D+02 4.27D+00. 138 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 7.71D-01 8.27D-02. 138 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 3.80D-04 1.75D-03. 65 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.39D-08 1.48D-05. 5 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.09D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 5.67D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 624 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.907 0.483 168.540 0.429 -13.799 169.963 315.239 1.485 265.775 0.590 -21.901 248.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4315.500S 2018-01-16T20:07:30.000+01:00 -18.83281 -18.83277 -18.78894 -18.78890 -18.76660 -18.76648 -10.05779 -10.05772 -9.97292 -9.97288 -9.96139 -9.96133 -9.93897 -9.93880 -9.89938 -9.89927 -9.89215 -9.89212 -9.88580 -9.88573 -1.04545 -1.02379 -0.96559 -0.95340 -0.93440 -0.93372 -0.73692 -0.72807 -0.71757 -0.70551 -0.66438 -0.65160 -0.62976 -0.59027 -0.57175 -0.55009 -0.54614 -0.52531 -0.52527 -0.51723 -0.50664 -0.46691 -0.46044 -0.43934 -0.43417 -0.43218 -0.42601 -0.41994 -0.41812 -0.40960 -0.40514 -0.40218 -0.39171 -0.38245 -0.37460 -0.37123 -0.36867 -0.36522 -0.35553 -0.34789 -0.34694 -0.33073 -0.32957 -0.31651 -0.31615 -0.30047 -0.29951 -0.29458 -0.29407 -0.28560 -0.28540 -0.28215 -0.28158 -0.27012 -0.26537 -0.26074 -0.24551 -0.21132 -0.21080 -0.11450 -0.02084 0.02908 0.03004 0.03872 0.04783 0.05865 0.07357 0.08259 0.08691 0.08791 0.09164 0.09663 0.09857 0.11779 0.12430 0.12749 0.13301 0.13759 0.13854 0.14662 0.14895 0.15036 0.15064 0.16742 0.16949 0.17185 0.17403 0.17425 0.17767 0.18111 0.18209 0.18358 0.18564 0.18837 0.19166 0.19550 0.20434 0.20501 0.21189 0.21697 0.22877 0.23423 0.24066 0.24606 0.24672 0.25174 0.26010 0.26190 0.27058 0.27456 0.27619 0.28509 0.29799 0.29911 0.29972 0.30385 0.30706 0.31420 0.31558 0.32171 0.32835 0.33395 0.33624 0.34238 0.36200 0.36307 0.36623 0.37082 0.37181 0.39057 0.39958 0.40371 0.41627 0.42781 0.43111 0.44416 0.44678 0.46090 0.46701 0.48390 0.49198 0.49504 0.49617 0.49944 0.50602 0.52717 0.55764 0.58262 0.59720 0.63321 0.66042 0.68835 0.70993 0.72870 0.73842 0.76637 0.77114 0.80477 0.81591 0.83447 0.83615 0.84919 0.85036 0.86301 0.86304 0.87330 0.88974 0.89061 0.91039 0.93904 0.94428 0.95235 0.95909 0.96837 0.96966 0.97357 0.99490 1.00783 1.01866 1.05386 1.05760 1.07020 1.07087 1.08058 1.08332 1.08440 1.09084 1.10166 1.11215 1.12710 1.13310 1.13326 1.14404 1.16218 1.17600 1.18152 1.18925 1.22829 1.24059 1.25891 1.29576 1.30043 1.34955 1.35664 1.40128 1.41595 1.60583 1.65140 1.70879 1.71740 1.75592 1.76465 22.28924 22.44754 22.45147 22.49649 22.49668 22.52222 22.56880 22.57908 22.59237 22.60356 22.63949 22.64853 22.66767 22.66787 41.46987 41.47406 41.51331 41.51569 41.53016 41.54228 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 46 O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271149 -0.271745 -0.253631 -0.253471 -0.193845 -0.193869 -0.372373 -0.372494 -0.341514 -0.340896 -0.252541 -0.253687 -0.686480 -0.686899 -0.300343 -0.299940 -0.238039 -0.237683 0.179454 0.179302 0.206024 0.205093 0.205935 0.205206 0.187769 0.187551 0.187113 0.187675 0.180853 0.216207 0.179893 0.218542 0.212537 0.215979 0.212688 0.216022 0.212587 0.212639 0.223760 0.193522 0.223743 0.193754 0.257351 0.231204 0.257222 0.230976 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O C C C C C C C C C C C C C C -0.271149 -0.271745 -0.253631 -0.253471 -0.193845 -0.193869 0.038744 0.038647 0.033806 0.033893 0.144519 0.144747 -0.045276 -0.045651 0.116938 0.117557 0.250516 0.250514 0.179454 0.179302 0.00000 1.39554650e+00 4.56659074e-02 -7.02761825e-03 1.89907368e+02 4.83359242e-01 1.68540475e+02 4.29130082e-01 -1.37992787e+01 1.69962750e+02 -12.9712 -10.4598 -8.8436 -0.0001 0.0003 0.0005 3.6122 13.3674 23.4020 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.6621 13.1954 23.2321 27.8753 35.3854 39.7060 45.3068 49.0259 54.3033 72.4614 103.6654 107.9660 111.6277 118.1963 122.3475 135.6486 146.0078 175.7675 194.6481 237.4931 238.1625 266.0946 266.2495 280.0496 303.1640 312.5751 356.7413 361.7409 377.5871 397.3073 432.6003 438.3345 489.6909 493.2514 564.2365 738.5764 742.7075 743.4341 751.0278 786.4292 800.5263 805.5961 807.8080 816.6685 836.4620 880.9426 902.8470 905.3479 931.8603 933.4257 936.6966 938.9929 1003.4506 1006.2000 1033.9415 1034.2244 1061.6151 1062.7330 1068.8520 1082.7479 1084.1429 1102.5551 1104.6071 1126.0615 1126.2644 1149.5133 1153.5444 1202.6817 1208.7766 1209.1431 1212.4286 1213.5162 1259.3648 1260.5906 1271.6211 1273.9525 1280.9694 1281.1832 1283.7706 1284.3299 1343.1987 1343.7766 1346.3905 1352.7234 1360.1243 1362.6527 1382.9996 1384.1672 1390.2345 1390.7533 1436.8946 1437.1029 1445.9079 1447.2641 1468.5016 1469.4766 1472.0877 1474.7553 1476.9343 1477.3563 1483.7863 1486.4884 1492.9025 1494.8915 1622.1149 1650.0833 2924.3231 2931.5720 2954.4366 2955.2454 2958.2380 2959.0129 2975.3425 2975.7314 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