Gaussian 09 GINC-KIMIK2068 CBGUSER 000233389 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 312.1889999999998 0 1 AuxInfo=1/0/N:23,24,22,20,21,18,19,16,14,8,15,12,11,13,9,17,10,7,6,3,5,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1/rA:42OOOOO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7s8;s1s7;s6s8;s11;s3s7;s10;s2s14;s13s15;s4s12;s12;s17;s18;s19s20;s1;s2;s4;s8;s8;s14;s16;s18;s19;s20;s21;s3;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16828.inp" -scrdir="/scratch/" chk=000233389.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 000233389 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 16 16 16 16 16 16 12 12 12 12 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 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 8 10 11 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 10 22 15 23 13 33 17 24 9 11 9 10 13 9 11 25 26 14 12 17 18 16 15 27 16 28 19 20 29 21 30 21 31 32 34 35 36 37 38 39 40 41 42 1.3682 1.453 1.3626 1.4514 1.3354 1.0578 1.3654 1.4494 1.241 1.2069 1.4475 1.4236 1.4397 1.5082 1.5197 1.1156 1.1157 1.3948 1.4902 1.4009 1.4116 1.4012 1.4097 1.0797 1.3976 1.0883 1.4219 1.3868 1.0909 1.3825 1.089 1.4099 1.0868 1.0909 1.0948 1.0936 1.0976 1.0937 1.099 1.0934 1.0987 1.0954 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 15 13 17 9 9 10 9 9 9 11 11 25 5 5 7 1 1 7 6 6 8 11 11 17 3 3 7 10 10 15 2 2 14 13 13 15 4 4 12 12 12 20 17 17 21 18 18 21 19 19 20 1 1 1 34 34 35 2 2 2 37 37 38 4 4 4 40 40 41 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 23 33 24 10 13 13 11 25 26 25 26 26 7 8 8 7 14 14 8 12 12 17 18 18 7 16 16 15 27 27 14 16 16 15 28 28 12 19 19 20 29 29 21 30 30 21 31 31 20 32 32 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.1035 118.8089 113.4925 120.6633 126.1721 118.2171 115.5797 112.5698 112.4687 108.5184 108.7545 110.0676 104.1219 120.3668 116.2759 123.3467 114.2097 122.4716 123.3093 122.8915 123.5293 113.5595 124.6896 117.022 118.2827 122.4823 115.0349 122.4823 118.0843 121.4433 120.4719 124.8019 113.1331 122.0646 118.475 120.226 121.2964 128.6967 110.4689 120.8205 121.2535 118.8529 119.893 119.4529 118.5031 122.0433 119.7817 120.5462 119.6716 120.4039 120.0744 119.5215 110.0052 110.1618 101.6672 112.3075 110.9034 111.298 110.23 101.5254 110.2345 111.0032 112.2973 111.0484 110.594 110.6671 101.4439 112.5799 110.2577 110.7615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 10 10 10 23 23 15 15 15 33 33 24 24 17 17 17 10 10 13 13 9 9 13 13 9 9 10 10 11 11 25 25 26 26 9 9 25 25 26 26 1 1 7 7 6 6 8 8 11 11 18 18 11 11 17 17 3 3 7 7 10 10 27 27 2 2 14 14 4 4 12 12 12 12 29 29 17 17 30 30 18 18 31 31 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 22 22 22 15 15 23 23 23 13 13 17 17 24 24 24 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 14 34 35 36 14 16 37 38 39 7 16 12 19 40 41 42 5 8 5 8 1 14 1 14 3 16 3 16 5 7 5 7 5 7 6 12 6 12 6 12 15 27 15 27 17 18 17 18 4 19 4 19 20 29 20 29 15 28 15 28 2 16 2 16 13 28 13 28 21 30 21 30 21 31 21 31 20 32 20 32 19 32 19 32 -176.6272 4.4532 60.5513 -63.7813 178.1253 -0.8358 179.3559 -61.8707 -179.5804 62.6563 1.6551 -178.59 -6.4168 174.9521 67.8423 -57.6178 -175.1925 177.8973 -3.3343 0.0218 178.7902 2.8888 -178.2018 -179.1866 -0.2772 -1.4659 178.7973 -179.5647 0.6985 -81.6608 99.5243 155.0627 -23.7522 40.419 -138.3959 -31.895 149.6692 93.4299 -85.006 -153.0946 28.4696 178.8487 -1.406 0.0278 179.773 83.5548 -95.5589 -98.0208 82.8654 1.5324 -179.9611 -179.3641 -0.8576 179.8105 0.0779 0.638 -179.0946 179.3924 -0.0215 -0.8526 179.7334 -179.9645 -0.1725 0.2877 -179.9203 -179.6114 -0.204 0.5743 179.9817 179.3393 -0.9731 0.5834 -179.729 -0.138 -179.8653 179.5919 -0.1354 -0.0648 179.7873 -179.741 0.1112 -0.1543 179.9928 179.5755 -0.2775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13592 LenP2D= 42521. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.82D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00287 0.00545 0.00901 0.00990 0.01004 0.01399 0.01613 0.01625 0.01807 0.01847 0.01888 0.02010 0.02016 0.02021 0.02038 0.02071 0.02089 0.02093 0.02099 0.02107 0.02113 0.02131 0.02143 0.02173 0.02196 0.02404 0.03144 0.03621 0.05028 0.05250 0.05718 0.09655 0.09911 0.09970 0.10134 0.10619 0.10640 0.10679 0.11583 0.13415 0.15188 0.15704 0.15895 0.15971 0.15998 0.15999 0.16001 0.16001 0.16006 0.16009 0.16035 0.16049 0.16085 0.16178 0.16783 0.17923 0.20400 0.21430 0.22000 0.22631 0.23342 0.23635 0.23793 0.24453 0.24779 0.24938 0.25029 0.25119 0.25355 0.25737 0.26761 0.28729 0.29232 0.31217 0.31681 0.31959 0.32308 0.33532 0.33798 0.33872 0.33927 0.33961 0.34159 0.34301 0.34311 0.34394 0.34412 0.34701 0.34815 0.34951 0.35014 0.35188 0.35742 0.36305 0.37431 0.37701 0.38087 0.39105 0.39823 0.39945 0.40758 0.41937 0.42357 0.43006 0.43758 0.44188 0.45560 0.46130 0.46723 0.47716 0.49570 0.51585 0.52087 0.60300 0.70845 0.74639 0.86539 0.89369 1.28797 RFO step: Lambda=-8.81157556D-08. 1 2 3 0.00145225 0.00000116 0.00000000 0.00000032 0.00000008 0.00000008 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 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 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 2.64515 2.77296 2.63745 2.77129 2.58556 1.98656 2.62933 2.78049 2.46046 2.39183 2.75731 2.72034 2.75722 2.87104 2.91055 2.08067 2.09250 2.65827 2.83333 2.71752 2.70325 2.66054 2.69224 2.06117 2.65532 2.06194 2.68874 2.65261 2.06773 2.65114 2.06772 2.68104 2.06860 2.07010 2.08938 2.09148 2.07832 2.09152 2.07762 2.09183 2.09168 2.08098 2.08037 2.07200 2.06840 1.85867 2.14052 2.18872 2.06016 2.03403 1.98369 1.92129 1.86480 1.92537 1.88202 1.88263 2.09289 2.02325 2.16698 2.03325 2.12014 2.12974 2.10434 2.12052 2.05816 2.15830 2.06929 2.04690 2.10576 2.05601 2.12140 2.07743 2.10300 2.10273 2.15126 2.01243 2.11949 2.08422 2.09130 2.10763 2.22977 1.96151 2.09149 2.13751 2.07323 2.07138 2.11397 2.04710 2.12164 2.08065 2.09844 2.10404 2.09282 2.08897 2.10114 1.93454 1.93950 1.82942 1.92470 1.91446 1.91909 1.94205 1.83099 1.94232 1.91381 1.91948 1.91322 1.93568 1.92793 1.82451 1.91087 1.92088 1.94292 -2.98856 0.16446 0.96702 -1.17973 3.03123 -0.01549 3.12879 -1.05777 -3.12595 1.08962 0.01428 -3.12199 0.41092 -2.69929 0.61242 -1.50950 2.68198 3.14018 -0.01371 0.02493 -3.12896 0.04844 -3.10465 -3.11915 0.01095 -0.02414 3.11193 3.14145 -0.00566 -1.90994 1.24351 2.20355 -0.92619 0.16374 -2.96600 0.16537 -2.99534 2.33287 -0.82785 -1.89841 1.22406 3.12277 -0.01068 -0.00675 -3.14021 0.50812 -2.48807 -2.61417 0.67283 0.26109 -2.91396 -3.02419 0.08395 2.94142 -0.14986 -0.06406 3.12784 3.13251 0.00039 -0.00372 -3.13584 3.14117 -0.00327 -0.00856 3.13019 -3.13583 -0.00380 0.00839 3.14042 3.06608 -0.04264 -0.04691 3.12755 0.00453 -3.12596 3.09587 -0.03462 -0.01476 -3.13192 3.09255 -0.02461 0.03605 -3.13015 -3.11669 0.00030 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00008 0.00006 0.00003 -0.00005 -0.00002 0.00005 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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0.00010 -0.00014 -0.00015 -0.00014 -0.00024 -0.00027 0.00017 0.00018 0.00018 0.00020 0.00040 -0.00211 -0.00146 0.00163 0.00152 0.00153 -0.00044 0.00114 -0.00044 0.00114 0.00002 -0.00006 0.00002 -0.00006 0.00032 0.00011 0.00032 0.00011 0.00076 -0.00076 0.00043 -0.00109 0.00047 -0.00106 -0.00053 -0.00066 -0.00036 -0.00048 -0.00025 -0.00037 -0.00009 -0.00007 0.00000 0.00002 0.00076 0.00048 0.00089 0.00061 0.00021 -0.00049 0.00049 -0.00021 0.00029 0.00032 0.00002 0.00005 -0.00029 -0.00017 -0.00009 0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00006 -0.00007 0.00003 -0.00010 -0.00034 -0.00038 0.00025 0.00021 0.00014 0.00008 0.00011 0.00005 -0.00009 -0.00008 -0.00005 -0.00004 -0.00010 -0.00011 -0.00005 -0.00006 -0.00001 -0.00004 0.00000 -0.00002 0.00009 -0.00035 0.00000 0.00001 -0.00014 0.00005 0.00013 -0.00003 -0.00009 0.00009 -0.00007 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 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0.00084 0.00062 -0.00011 -0.00005 0.00002 0.00007 0.00113 0.00082 0.00134 0.00104 -0.00003 -0.00038 0.00027 -0.00008 0.00029 0.00033 -0.00001 0.00003 -0.00037 -0.00022 -0.00011 0.00004 -0.00002 0.00000 -0.00007 -0.00005 0.00006 -0.00009 0.00005 -0.00011 -0.00019 -0.00021 0.00010 0.00008 0.00007 0.00005 0.00003 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00004 -0.00006 -0.00002 -0.00004 2.64514 2.77293 2.63745 2.77127 2.58566 1.98620 2.62933 2.78050 2.46032 2.39189 2.75744 2.72032 2.75713 2.87114 2.91047 2.08065 2.09251 2.65828 2.83330 2.71754 2.70325 2.66049 2.69221 2.06117 2.65532 2.06194 2.68876 2.65261 2.06772 2.65111 2.06772 2.68103 2.06860 2.07009 2.08939 2.09148 2.07833 2.09152 2.07762 2.09183 2.09168 2.08097 2.08036 2.07201 2.06838 1.85850 2.14072 2.18877 2.06017 2.03397 1.98359 1.92126 1.86472 1.92568 1.88195 1.88260 2.09294 2.02326 2.16694 2.03326 2.12010 2.12977 2.10414 2.12048 2.05840 2.15839 2.06925 2.04688 2.10576 2.05591 2.12150 2.07743 2.10296 2.10276 2.15130 2.01242 2.11946 2.08418 2.09132 2.10764 2.22999 1.96132 2.09145 2.13757 2.07322 2.07133 2.11404 2.04706 2.12160 2.08064 2.09841 2.10408 2.09278 2.08896 2.10118 1.93454 1.93951 1.82939 1.92470 1.91448 1.91909 1.94204 1.83098 1.94233 1.91381 1.91948 1.91322 1.93564 1.92800 1.82444 1.91094 1.92085 1.94291 -2.98850 0.16464 0.96678 -1.17996 3.03100 -0.01570 3.12856 -1.05755 -3.12573 1.08983 0.01464 -3.12139 0.40901 -2.70087 0.61414 -1.50790 2.68360 3.13952 -0.01238 0.02427 -3.12763 0.04848 -3.10473 -3.11911 0.01087 -0.02376 3.11206 -3.14135 -0.00553 -1.90947 1.24205 2.20371 -0.92795 0.16400 -2.96766 0.16600 -2.99492 2.33362 -0.82731 -1.89758 1.22469 3.12267 -0.01073 -0.00674 -3.14013 0.50924 -2.48725 -2.61282 0.67387 0.26106 -2.91434 -3.02391 0.08388 2.94171 -0.14954 -0.06407 3.12787 3.13214 0.00017 -0.00383 -3.13580 3.14115 -0.00326 -0.00863 3.13013 -3.13577 -0.00389 0.00844 3.14032 3.06588 -0.04285 -0.04681 3.12764 0.00459 -3.12591 3.09590 -0.03460 -0.01480 -3.13194 3.09253 -0.02462 0.03601 -3.13020 -3.11671 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.005742 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.987555e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 8 10 11 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 10 22 15 23 13 33 17 24 9 11 9 10 13 9 11 25 26 14 12 17 18 16 15 27 16 28 19 20 29 21 30 21 31 32 34 35 36 37 38 39 40 41 42 1.3998 1.4674 1.3957 1.4665 1.3682 1.0512 1.3914 1.4714 1.302 1.2657 1.4591 1.4395 1.4591 1.5193 1.5402 1.101 1.1073 1.4067 1.4993 1.438 1.4305 1.4079 1.4247 1.0907 1.4051 1.0911 1.4228 1.4037 1.0942 1.4029 1.0942 1.4187 1.0947 1.0954 1.1057 1.1068 1.0998 1.1068 1.0994 1.1069 1.1069 1.1012 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 15 13 17 9 9 10 9 9 9 11 11 25 5 5 7 1 1 7 6 6 8 11 11 17 3 3 7 10 10 15 2 2 14 13 13 15 4 4 12 12 12 20 17 17 21 18 18 21 19 19 20 1 1 1 34 34 35 2 2 2 37 37 38 4 4 4 40 40 41 1 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 23 33 24 10 13 13 11 25 26 25 26 26 7 8 8 7 14 14 8 12 12 17 18 18 7 16 16 15 27 27 14 16 16 15 28 28 12 19 19 20 29 29 21 30 30 21 31 31 20 32 32 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.717 118.5109 106.4937 122.6429 125.4044 118.0382 116.5414 113.657 110.0817 106.8451 110.3158 107.8321 107.867 119.9139 115.9239 124.1588 116.4966 121.4748 122.0252 120.57 121.4966 117.924 123.6613 118.5614 117.2789 120.651 117.8009 121.5474 119.0277 120.493 120.4777 123.2583 115.3037 121.4378 119.4169 119.8224 120.7584 127.7562 112.3862 119.8338 122.4704 118.7873 118.6812 121.1214 117.29 121.5609 119.2127 120.2315 120.5528 119.9096 119.6893 120.3863 110.8412 111.1252 104.818 110.2772 109.6904 109.9556 111.2714 104.9079 111.287 109.653 109.9781 109.6194 110.9064 110.4622 104.5367 109.4847 110.0583 111.3211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 10 10 10 23 23 15 15 15 33 33 24 24 17 17 17 10 10 13 13 9 9 13 13 9 9 10 10 11 11 25 25 26 26 9 9 25 25 26 26 1 1 7 7 6 6 8 8 11 11 18 18 11 11 17 17 3 3 7 7 10 10 27 27 2 2 14 14 4 4 12 12 12 12 29 29 17 17 30 30 18 18 31 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 22 22 22 15 15 23 23 23 13 13 17 17 24 24 24 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 14 34 35 36 14 16 37 38 39 7 16 12 19 40 41 42 5 8 5 8 1 14 1 14 3 16 3 16 5 7 5 7 5 7 6 12 6 12 6 12 15 27 15 27 17 18 17 18 4 19 4 19 20 29 20 29 15 28 15 28 2 16 2 16 13 28 13 28 21 30 21 30 21 31 21 31 20 32 20 32 19 32 19 -171.2321 9.4229 55.4061 -67.5933 173.6768 -0.8873 179.2665 -60.6056 -179.1035 62.4306 0.8184 -178.8771 23.5441 -154.6578 35.0891 -86.4878 153.6662 179.9192 -0.7855 1.4286 -179.2762 2.7753 -177.8836 -178.7139 0.6272 -1.3833 178.3006 -180.0081 -0.3242 -109.4315 71.2477 126.2539 -53.067 9.3814 -169.9394 9.4752 -171.6204 133.6634 -47.4322 -108.7709 70.1335 178.9217 -0.6121 -0.3869 -179.9206 29.1129 -142.556 -149.7808 38.5503 14.9591 -166.9575 -173.2731 4.8103 168.5312 -8.5866 -3.6703 179.2119 179.4795 0.0222 -0.2131 -179.6704 179.9757 -0.1872 -0.4905 179.3466 -179.6698 -0.2177 0.4809 179.933 175.6732 -2.4431 -2.688 179.1957 0.2593 -179.104 177.3801 -1.9833 -0.8456 -179.4456 177.1898 -1.4102 2.0657 -179.3442 -178.573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1889999999998 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7.061586 4.506394 4.084433 5.722725 1.813144 1.803151 0.000000 5.687684 9.474247 6.696588 2.133637 4.618076 2.944304 5.640814 3.678878 4.513823 6.172741 2.853750 2.942136 6.635360 7.435558 8.165690 7.827715 2.703190 4.210676 3.912986 5.063388 4.942592 6.568464 10.130561 1.106867 4.533713 3.326322 8.006576 8.628871 4.807782 4.277943 6.077048 5.898858 5.871771 6.726552 7.579020 6.268484 9.710754 11.139973 10.274144 0.000000 5.334561 8.526930 6.264630 2.123785 4.722733 2.162515 5.222310 4.018401 4.470520 5.628433 2.852288 3.317774 6.075083 6.688380 7.330897 7.073251 3.014085 4.747181 4.313057 5.658060 5.473563 6.093203 9.140837 1.101206 4.939319 4.111696 7.225665 7.833016 5.333708 4.586962 6.717598 6.441142 5.649182 5.964295 7.162804 5.974297 8.609773 10.091133 9.437835 1.803037 0.000000 6.882090 10.341192 7.848949 2.046957 6.066497 3.840509 6.900891 5.285016 5.967100 7.328632 4.179932 4.125205 7.781670 8.445315 9.132095 8.846082 3.314695 5.462830 4.260855 6.076655 5.567968 7.564944 10.932106 1.100885 6.145071 5.083498 8.943335 9.589362 6.231926 4.185006 7.153746 6.374885 7.124705 7.492164 8.644273 7.255281 10.374837 11.890414 11.198222 1.809132 1.818289 0.000000 0.4171399 0.1323937 0.1138944 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= 264 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 13779 LenP2D= 43029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.78D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 263 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1146.16422271227 -1146.29339434483 -0.129171632564 -1146.41053497703 -0.117140632201 -1145.70163588227 0.708899094763 -1146.49617570582 -0.794539823557 -1146.55454133975 -0.058365633927 -1146.55665189424 -0.002110554488 -1146.55678710887 -0.000135214628 -1146.55680964952 -0.000022540655 -1146.55681506578 -0.000005416262 -1146.55687139410 -0.000056328318 -1146.55688077851 -0.000009384403 -1146.55687994703 0.000000831477 -1146.55688090554 -0.000000958516 -1146.55688091704 -0.000000011501 -1146.55688091742 -0.000000000374 -1146.55688091754 -0.000000000125 -1146.55688091751 0.000000000034 -1146.55688092 18 1.142593448120e+03 -6.763002355896e+03 2.432528309587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24470446e+00 2.25252322e-01 -2.60975893e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 6 6 6 6 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 -0.005533927 -0.001790986 -0.013346981 0.014664112 -0.002687388 0.001492780 -0.025938559 0.010495729 0.042620821 -0.004102555 -0.000514248 0.012867969 -0.021144549 0.013039796 0.072458154 0.031658490 -0.071142910 0.011537716 0.007400678 -0.003389139 0.003903152 -0.005560987 0.024756317 -0.010839056 0.020160623 -0.005506407 -0.060125393 -0.001464533 0.002623978 0.005514694 -0.021510001 0.060588457 -0.010407298 -0.001655109 -0.003280064 -0.004773451 0.006626165 -0.002131633 -0.008580250 0.000940734 -0.000919330 -0.001895590 -0.005192602 0.003377535 0.013396159 -0.004786873 0.000565816 -0.002641798 -0.022526435 0.003991598 -0.003078018 0.008979938 0.000803460 -0.001643674 0.004483813 -0.001178507 0.001964731 -0.008786080 0.001730055 -0.009349295 -0.009387473 0.002449081 -0.011548687 -0.011465664 0.001781424 0.002045457 0.009699605 -0.000564311 0.010071900 -0.004891926 0.000919909 0.011548236 -0.001715108 -0.005751955 0.007909395 0.001663484 -0.007417403 0.003409540 0.001635894 -0.001357886 -0.007489714 0.000804644 -0.000171510 0.000714271 0.003333308 -0.000252700 -0.002617991 -0.001030900 -0.000116546 0.002955021 -0.000251382 0.000154054 -0.005656443 -0.003213907 0.000565565 -0.000902608 0.019448703 -0.005802767 -0.017554656 0.003234932 -0.005674165 -0.003518181 0.005571641 0.002884002 -0.005900913 0.002200651 -0.001675941 -0.007836972 -0.001387805 -0.005895633 -0.006364683 0.002155484 -0.001609731 -0.007836889 0.000596189 0.003969179 -0.008064945 0.005482305 -0.000814513 0.002133814 0.004131269 -0.003733244 0.001149928 0.006673711 -0.001317040 0.004279750 0.072458154 0.014901583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1146.58797670865 -1146.58798821441 -0.000011505759 -1146.58798788156 0.000000332845 -1146.58799074870 -0.000002867141 -1146.58811501273 -0.000124264023 -1146.58811590622 -0.000000893494 -1146.58811098154 0.000004924685 -1146.58812434585 -0.000013364311 -1146.58812449973 -0.000000153881 -1146.58812450129 -0.000000001566 -1146.58812450159 -0.000000000300 -1146.58812450164 -0.000000000043 -1146.58812450163 0.000000000004 -1146.58812450 13 1.141220211525e+03 -6.761128282699e+03 2.432472191647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V -18.815059 -18.808329 -18.798821 -18.765291 -18.761339 -18.757850 -10.000700 -9.996727 -9.991674 -9.985132 -9.984740 -9.978048 -9.966958 -9.963701 -9.942956 -9.932095 -9.925829 -9.924263 -9.923440 -9.916994 -9.915650 -9.915635 -9.914592 -9.897586 -0.991186 -0.984748 -0.974920 -0.971102 -0.954067 -0.935241 -0.791019 -0.784590 -0.725214 -0.712668 -0.698053 -0.691798 -0.679231 -0.666392 -0.645611 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0.97769 0.90595 0.75241 0.22980 0.15892 0.08545 1.17437 0.81429 0.75036 0.69658 0.97767 0.94486 0.70747 0.19757 0.18343 0.07813 0.50606 0.24115 0.50249 0.22846 0.51469 0.23170 0.50596 0.21285 0.51753 0.25223 0.51042 0.23140 0.51545 0.24914 0.51522 0.25015 0.43422 0.18800 0.51035 0.25227 0.51207 0.26669 0.51221 0.22591 0.51164 0.26383 0.51224 0.23458 0.51185 0.26651 0.51205 0.27360 0.50589 0.21119 0.51377 0.25384 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 O O O O O O C C C C 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 -0.300463 -0.247950 -0.395169 -0.259097 -0.336135 -0.226150 0.034221 -0.606779 0.270951 0.256155 0.161509 0.202373 0.211877 -0.547342 0.381035 -0.548947 0.197391 -0.332625 -0.357822 -0.295165 -0.206000 -0.536364 -0.537135 -0.524720 0.252782 0.269054 0.253602 0.281185 0.230234 0.258181 0.235409 0.234621 0.377777 0.237385 0.221237 0.261884 0.224534 0.253179 0.221635 0.214346 0.282918 0.232390 0.00000 -4.93082046e-01 -4.98159192e-01 -2.92830197e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2533 -1.2662 -7.4430 7.6533 -129.8378 -143.9563 -134.6349 -12.0147 -18.2519 -1.7077 6.3052 -7.8133 1.5081 -12.0147 -18.2519 -1.7077 -59.8430 -23.7102 -145.9297 -7.2924 -64.5209 -121.4539 -57.4143 -36.7732 -53.2485 9.4185 -8694.4908 -1093.5100 -2414.1524 -395.0606 -564.7387 -295.3720 -267.0014 -433.4986 -357.5279 -1682.1660 -1704.4713 -611.6674 -0.7900 -143.4921 -127.6786 0 -1146.5881245 6.329E-9 2.115E-5 4.6877554,-5.8090066,1.1212512,-8.9326085,-13.5698629,-1.2696692 C01 [X(C18H18O6)] -0.493082 -0.4981592 -2.928302 @ 0.000004667 -0.000011294 -0.000029816 0.000015397 -0.000000735 -0.000013657 -0.000050573 0.000040714 0.000061851 -0.000048370 -0.000030691 0.000012844 -0.000010613 -0.000040281 -0.000034763 0.000009981 0.000025372 0.000002600 0.000024503 -0.000041781 0.000007582 -0.000017304 -0.000015998 -0.000021249 0.000022777 0.000105133 0.000039150 -0.000003703 -0.000003674 0.000011437 -0.000008676 -0.000015526 -0.000003504 -0.000002587 0.000000332 -0.000011020 -0.000013709 -0.000020332 -0.000069504 0.000005740 0.000003370 -0.000001939 -0.000013751 -0.000005978 0.000001071 -0.000003898 0.000005024 0.000012350 0.000024929 0.000025898 -0.000047184 0.000001604 -0.000002153 0.000021674 0.000010859 -0.000001837 0.000021986 -0.000016876 0.000001165 -0.000003303 0.000001663 0.000006067 -0.000012309 0.000001702 0.000018352 0.000023192 -0.000005539 0.000006560 0.000014807 0.000024612 0.000011777 0.000018931 0.000008131 0.000008416 0.000025565 -0.000005149 -0.000004709 0.000016075 -0.000006616 0.000000804 -0.000004533 0.000004447 -0.000004814 -0.000001124 -0.000003234 0.000000572 -0.000004237 -0.000004849 0.000001641 -0.000002120 0.000006061 0.000006902 0.000003543 -0.000004690 0.000001435 0.000005635 0.000064577 -0.000051545 -0.000022095 0.000003154 -0.000003338 -0.000001685 0.000001759 0.000003061 -0.000005666 -0.000002319 0.000005091 -0.000000292 -0.000004234 -0.000001624 -0.000005901 0.000000093 0.000000904 -0.000003419 -0.000000503 0.000003687 -0.000007969 0.000000705 -0.000008362 -0.000000150 -0.000008319 -0.000008086 0.000002635 -0.000001850 -0.000009520 0.000004513 312.1889999999998 AuxInfo=1/0/N:23,24,22,20,21,18,19,16,14,8,15,12,11,13,9,17,10,7,6,3,5,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1/rA:42OOOOO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7s8;s1s7;s6s8;s11;s3s7;s10;s2s14;s13s15;s4s12;s12;s17;s18;s19s20;s1;s2;s4;s8;s8;s14;s16;s18;s19;s20;s21;s3;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000233389 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H18O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1889999999998 0 1 AuxInfo=1/0/N:23,24,22,20,21,18,19,16,14,8,15,12,11,13,9,17,10,7,6,3,5,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1/rA:42OOOOO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7s8;s1s7;s6s8;s11;s3s7;s10;s2s14;s13s15;s4s12;s12;s17;s18;s19s20;s1;s2;s4;s8;s8;s14;s16;s18;s19;s20;s21;s3;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18145.inp" -scrdir="/scratch/" chk=000233389-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 000233389 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 16 16 16 16 16 16 12 12 12 12 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 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 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 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000046 0.094531 0.026719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.936302e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2040.8477727265 276 648 276 87 87 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 42 42 42 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 0 312.1889999999998 AuxInfo=1/0/N:23,24,22,20,21,18,19,16,14,8,15,12,11,13,9,17,10,7,6,3,5,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1/rA:42OOOOO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7s8;s1s7;s6s8;s11;s3s7;s10;s2s14;s13s15;s4s12;s12;s17;s18;s19s20;s1;s2;s4;s8;s8;s14;s16;s18;s19;s20;s21;s3;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.927279 0.000000 4.868882 4.742416 0.000000 5.606659 9.610601 7.842010 0.000000 4.209999 6.390476 2.470982 6.035576 0.000000 3.193208 6.660555 4.925666 3.089108 3.568814 0.000000 2.414449 4.255186 2.456900 6.300168 2.391460 3.301504 0.000000 2.741417 6.751114 4.361786 4.519409 2.394388 2.440724 2.631855 0.000000 2.910650 5.709523 2.844770 5.518377 1.302019 2.817165 1.459106 1.519290 0.000000 1.399754 3.741403 3.730258 6.364747 3.735847 3.501589 1.439543 3.147321 2.575856 0.000000 2.838619 7.054127 5.191455 3.139400 3.433067 1.265704 3.330803 1.540196 2.560928 3.490781 0.000000 3.549253 8.190802 6.660662 2.540509 4.785999 2.415143 4.680298 2.604431 3.933581 4.572774 1.499332 0.000000 3.730860 3.666603 1.368222 7.444479 2.798962 4.386064 1.459058 3.932543 2.501857 2.465405 4.639304 6.058173 0.000000 2.448319 2.481636 4.207485 7.469431 4.880114 4.618957 2.489732 4.553194 3.854541 1.406697 4.790064 5.806338 2.839745 0.000000 3.735380 1.395676 3.662267 8.413606 5.050279 5.409443 2.861497 5.366561 4.318006 2.439955 5.735199 6.923064 2.428967 1.424672 0.000000 4.239436 2.366166 2.377197 8.413255 4.206740 5.325308 2.502110 5.129227 3.806634 2.840300 5.685201 7.039464 1.407895 2.468262 1.405135 0.000000 4.779702 9.218731 7.723025 1.391379 5.850815 3.014652 5.875497 3.899497 5.129848 5.763043 2.589626 1.438046 7.178356 6.907413 8.002590 8.130018 0.000000 3.504119 8.416316 7.251869 3.779058 5.418326 3.603850 5.085767 3.031908 4.452841 4.759189 2.518964 1.430500 6.537699 5.942567 7.185478 7.446184 2.449482 0.000000 5.641582 10.219347 9.050637 2.338433 7.169746 4.361388 7.072939 5.064903 6.388928 6.786058 3.865740 2.475518 8.429575 7.857456 9.057330 9.317988 1.422820 2.803729 0.000000 4.626530 9.511267 8.645696 4.224370 6.811599 4.790648 6.433106 4.429212 5.855127 5.966417 3.822140 2.484501 7.889863 7.036229 8.351878 8.729808 2.845826 1.403700 2.442536 0.000000 5.582122 10.351965 9.458698 3.653730 7.584130 5.089774 7.313388 5.283576 6.696244 6.875806 4.347648 2.864285 8.742231 7.915714 9.213764 9.585252 2.460892 2.434568 1.402922 1.418747 0.000000 1.467389 5.180449 6.169799 6.026035 5.665686 4.067962 3.760242 4.045433 4.366276 2.467053 3.798513 4.081588 4.929602 2.847943 4.270886 5.133405 5.100779 3.805953 5.669333 4.566138 5.441377 0.000000 5.182073 1.466506 6.077309 9.981315 7.465585 7.222347 5.165990 7.427907 6.610565 4.284612 7.574386 8.521679 4.887648 2.878698 2.460183 3.717242 9.494975 8.612995 10.340430 9.551489 10.366086 5.014381 0.000000 5.795399 9.413401 7.033220 1.471373 5.208459 2.812765 5.897643 4.232841 4.976246 6.280031 3.080290 3.105252 6.866605 7.431548 8.175357 7.938020 2.511860 4.485849 3.694340 5.235335 4.910154 6.512218 9.987986 0.000000 2.378394 6.723298 4.876063 5.111166 3.155429 3.223809 2.899428 1.101043 2.160853 3.058750 2.182214 2.803407 4.273396 4.417605 5.380003 5.332183 4.227905 2.678011 5.174348 4.011308 5.097008 3.572353 7.265376 5.074231 0.000000 3.829092 7.711637 4.758853 4.583304 2.418820 3.066537 3.489039 1.107306 2.123532 4.201296 2.154729 2.929298 4.617800 5.600823 6.317302 5.921052 4.065056 3.377648 5.211083 4.685624 5.471704 5.099660 8.464279 4.126339 1.785088 0.000000 2.702990 2.752694 5.297962 7.774937 5.857400 5.153490 3.476310 5.210772 4.745272 2.173845 5.283629 6.085164 3.930387 1.090723 2.189902 3.452963 7.123760 6.076222 7.917853 7.007441 7.867420 2.500242 2.551426 7.926474 4.938309 6.296248 0.000000 5.330525 2.580140 2.602062 9.310643 4.840453 6.230894 3.487356 6.074965 4.669331 3.931431 6.659117 8.052599 2.168108 3.458308 2.175588 1.091134 9.111026 8.505061 10.332889 9.803143 10.644034 6.198674 4.044285 8.737574 6.329185 6.785569 4.355848 0.000000 2.974396 7.863452 6.747939 4.696273 5.019002 3.865255 4.553189 2.669158 3.999941 4.210741 2.703336 2.179705 6.000251 5.399239 6.628393 6.888363 3.442445 1.094195 3.897628 2.154512 3.420647 3.421779 8.089120 5.201018 1.960432 3.111363 5.563350 7.947489 0.000000 6.612215 11.035964 9.861090 2.474882 7.993393 5.045436 7.970429 6.011224 7.280964 7.706129 4.733236 3.449158 9.279795 8.735804 9.904223 10.155659 2.156216 3.897241 1.094190 3.445413 2.184574 6.589807 11.139021 3.885062 6.209263 6.106212 8.781244 11.145439 4.991310 0.000000 5.018012 9.846451 9.208045 5.317578 7.435127 5.708735 6.950102 5.055701 6.448978 6.390535 4.683325 3.470945 8.405084 7.386287 8.734981 9.187237 3.940370 2.171624 3.437106 1.094655 2.188614 4.820669 9.801604 6.308889 4.433377 5.315366 7.270691 10.268228 2.480256 4.358102 0.000000 6.525546 11.258123 10.538505 4.502986 8.667977 6.154507 8.360502 6.353753 7.773784 7.853358 5.440850 3.959643 9.795188 8.832720 10.164249 10.600171 3.448846 3.431322 2.165772 2.187494 1.095449 6.233777 11.180956 5.825939 6.107067 6.519584 8.699460 11.667050 4.328978 2.518379 2.529303 0.000000 4.754472 5.580578 1.051241 7.191892 1.503963 4.446875 2.423217 3.672270 2.227677 3.849089 4.591055 6.037005 1.947781 4.637004 4.376531 3.236514 7.086122 6.668091 8.428718 8.071721 8.861422 6.156379 6.834153 6.318792 4.299059 3.892952 5.711097 3.619845 6.206189 9.234244 8.666561 9.948835 0.000000 2.128415 4.923117 6.339356 6.000823 6.053958 4.046236 4.055767 4.617095 4.793059 2.748093 4.105177 4.451677 5.071217 2.819327 4.153808 5.113774 5.255698 4.442879 5.844529 5.152015 5.798650 1.105655 4.648822 6.496847 4.361841 5.694747 2.341200 6.129935 4.265747 6.647756 5.525921 6.570199 6.416665 0.000000 2.132790 4.972123 6.516535 7.102373 6.240906 5.094292 4.201841 4.765042 4.963353 2.837656 4.764567 5.046292 5.226908 2.863690 4.235223 5.242549 6.121106 4.572880 6.608524 5.233668 6.222459 1.106763 4.634975 7.580841 4.131172 5.797961 2.278395 6.264108 4.013413 7.550139 5.281898 6.935178 6.604987 1.815372 0.000000 2.046526 6.278433 6.903587 5.536207 6.036693 4.123234 4.449778 4.067928 4.748679 3.330805 3.649976 3.521234 5.750132 3.916962 5.335235 6.111117 4.458768 3.017857 4.822792 3.568738 4.444171 1.099801 6.090689 6.219475 3.518950 5.016328 3.595245 7.191477 2.775318 5.762097 3.789782 5.183706 6.748724 1.803183 1.807025 0.000000 4.948547 2.133847 6.353211 9.370507 7.532150 6.768219 5.209271 7.290828 6.599946 4.205279 7.212680 8.079196 5.114278 2.864294 2.783607 4.085428 8.931007 8.238710 9.728020 9.113303 9.810238 4.606979 1.106787 9.462242 7.181466 8.362371 2.355950 4.537228 7.838556 10.463295 9.421633 10.596959 7.029290 4.029389 4.375674 5.641605 0.000000 6.280070 2.046697 6.786380 10.994868 8.377450 8.231325 6.141153 8.481490 7.596958 5.348734 8.635165 9.602862 5.699509 3.948902 3.327659 4.411896 10.551189 9.710424 11.397170 10.637761 11.436450 6.089593 1.099428 10.973277 8.338453 9.502866 3.645779 4.498104 9.186545 12.173081 10.877175 12.237759 7.623818 5.684080 5.673770 7.155570 1.803390 0.000000 4.956758 2.134164 6.378245 10.107994 7.570546 7.407923 5.233923 7.333075 6.637735 4.223572 7.580244 8.424369 5.136444 2.877821 2.796614 4.101060 9.477889 8.332890 10.241447 9.208270 10.119695 4.680935 1.106950 10.202690 7.009558 8.369964 2.354954 4.551247 7.721207 11.097248 9.342021 10.894565 7.061586 4.506395 4.084432 5.722726 1.813144 1.803151 0.000000 5.687684 9.474247 6.696588 2.133638 4.618076 2.944304 5.640814 3.678878 4.513823 6.172740 2.853750 2.942136 6.635359 7.435558 8.165691 7.827715 2.703190 4.210675 3.912986 5.063388 4.942592 6.568464 10.130562 1.106867 4.533713 3.326322 8.006576 8.628870 4.807782 4.277943 6.077048 5.898858 5.871771 6.726551 7.579020 6.268485 9.710754 11.139973 10.274144 0.000000 5.334561 8.526930 6.264630 2.123784 4.722732 2.162515 5.222310 4.018401 4.470520 5.628433 2.852288 3.317773 6.075083 6.688380 7.330898 7.073251 3.014085 4.747180 4.313057 5.658060 5.473563 6.093203 9.140838 1.101206 4.939319 4.111696 7.225666 7.833016 5.333708 4.586962 6.717598 6.441142 5.649183 5.964295 7.162804 5.974298 8.609773 10.091134 9.437835 1.803037 0.000000 6.882090 10.341192 7.848948 2.046957 6.066496 3.840509 6.900890 5.285015 5.967100 7.328632 4.179932 4.125205 7.781670 8.445315 9.132095 8.846082 3.314695 5.462830 4.260856 6.076656 5.567968 7.564945 10.932106 1.100885 6.145071 5.083498 8.943335 9.589361 6.231926 4.185006 7.153746 6.374886 7.124705 7.492163 8.644273 7.255281 10.374837 11.890414 11.198222 1.809132 1.818288 0.000000 C18H18O6 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 0 312.1889999999998 AuxInfo=1/0/N:23,24,22,20,21,18,19,16,14,8,15,12,11,13,9,17,10,7,6,3,5,2,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,21.1/rA:42OOOOO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s7s8;s1s7;s6s8;s11;s3s7;s10;s2s14;s13s15;s4s12;s12;s17;s18;s19s20;s1;s2;s4;s8;s8;s14;s16;s18;s19;s20;s21;s3;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4171399 0.1323937 0.1138944 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= 16290 NPrTT= 83994 LenC2= 13779 LenP2D= 43031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.78D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 264 264 264 264 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1146.20297579823 -1146.31766010086 -0.114684302634 -1146.40490269628 -0.087242595421 -1145.78557632805 0.619326368233 -1146.53969418096 -0.754117852906 -1146.58353927612 -0.043845095161 -1146.58763502940 -0.004095753276 -1146.58818875022 -0.000553720821 -1146.58822396478 -0.000035214566 -1146.58823204831 -0.000008083523 -1146.58806235911 0.000169689197 -1146.58807197108 -0.000009611975 -1146.58806859230 0.000003378782 -1146.58807245400 -0.000003861697 -1146.58807256807 -0.000000114077 -1146.58807257104 -0.000000002965 -1146.58807257140 -0.000000000364 -1146.58807257142 -0.000000000012 -1146.58807257148 -0.000000000060 -1146.58807257 19 1.141220567457e+03 -6.761128611259e+03 2.432472198504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250930 IEndB= 250930 NGot= 402653184 MDV= 402495347 LenX= 402495347 LenY= 402418730 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652484 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 6.38D+02 9.83D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.20D+02 1.97D+00. 126 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 9.49D-01 7.98D-02. 126 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 5.25D-04 1.46D-03. 99 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 8.72D-08 2.13D-05. 13 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 1.18D-11 3.18D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 3.86D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 619 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.856 9.954 240.300 14.458 7.827 156.608 503.799 15.140 516.903 44.604 18.442 322.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6753.600S 2017-12-19T19:13:44.000+01:00 -18.81507 -18.80833 -18.79882 -18.76529 -18.76134 -18.75785 -10.00070 -9.99673 -9.99168 -9.98512 -9.98475 -9.97805 -9.96696 -9.96370 -9.94295 -9.93208 -9.92581 -9.92425 -9.92345 -9.91698 -9.91566 -9.91562 -9.91459 -9.89758 -0.99120 -0.98475 -0.97492 -0.97110 -0.95407 -0.93524 -0.79099 -0.78459 -0.72522 -0.71267 -0.69805 -0.69180 -0.67923 -0.66639 -0.64561 -0.63670 -0.58469 -0.57116 -0.55836 -0.55062 -0.53003 -0.50829 -0.49085 -0.48215 -0.47393 -0.46471 -0.45025 -0.44562 -0.43670 -0.43243 -0.42577 -0.42500 -0.42144 -0.40794 -0.40528 -0.39804 -0.39637 -0.39114 -0.38617 -0.37563 -0.37296 -0.36445 -0.35976 -0.35426 -0.34685 -0.33748 -0.33213 -0.32728 -0.32436 -0.31235 -0.30959 -0.30682 -0.29839 -0.29376 -0.28966 -0.27031 -0.24421 -0.24264 -0.21685 -0.20896 -0.20681 -0.20430 -0.19535 -0.09600 -0.08759 -0.04756 -0.02781 -0.02354 -0.00417 0.02301 0.03110 0.04022 0.06811 0.07728 0.08465 0.09093 0.09158 0.09767 0.10530 0.11047 0.11842 0.12171 0.13286 0.14158 0.14640 0.14654 0.15122 0.15658 0.15869 0.16035 0.16304 0.16955 0.17380 0.18030 0.18284 0.19450 0.19513 0.20041 0.20887 0.21863 0.21957 0.22154 0.23407 0.23688 0.23814 0.24123 0.24816 0.25087 0.26414 0.26887 0.27430 0.27612 0.27979 0.28584 0.29043 0.29514 0.30349 0.30670 0.30999 0.31766 0.33018 0.33649 0.34252 0.34642 0.34780 0.35393 0.35972 0.36430 0.36946 0.37151 0.38045 0.38447 0.39288 0.39876 0.40525 0.40782 0.40825 0.41777 0.41885 0.42224 0.42735 0.43577 0.44093 0.44430 0.45830 0.46327 0.46944 0.48390 0.49201 0.51469 0.51958 0.52396 0.53141 0.54082 0.55013 0.56553 0.57037 0.58260 0.59349 0.60120 0.61100 0.61579 0.63286 0.64523 0.65208 0.69338 0.70077 0.71250 0.72631 0.72935 0.73704 0.75728 0.76545 0.78427 0.78606 0.79332 0.81660 0.82292 0.82713 0.84350 0.86762 0.88695 0.89183 0.89882 0.91543 0.92004 0.94385 0.94725 0.95221 0.97373 0.97451 0.98903 1.00769 1.01333 1.01951 1.03644 1.04269 1.05609 1.06196 1.06414 1.07290 1.07580 1.09638 1.10463 1.11023 1.12276 1.12937 1.14495 1.14823 1.16973 1.17750 1.18895 1.20770 1.22514 1.23806 1.24478 1.27538 1.32962 1.35557 1.43403 1.44782 1.48938 1.66664 1.72212 1.74950 1.76443 1.81023 1.82432 22.24995 22.36443 22.49348 22.49820 22.50242 22.51467 22.53269 22.56056 22.56954 22.58369 22.59506 22.65649 22.66642 22.68625 22.70497 22.70653 22.76318 22.77654 41.51791 41.54083 41.54759 41.56725 41.56903 41.57974 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 O O O O O O C C C C 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 -0.300437 -0.247927 -0.395138 -0.259071 -0.336128 -0.226091 0.034398 -0.606781 0.270929 0.256070 0.161413 0.202541 0.211763 -0.547158 0.380814 -0.548991 0.197249 -0.332323 -0.357795 -0.295235 -0.206009 -0.536455 -0.537131 -0.524732 0.252788 0.269062 0.253608 0.281189 0.230110 0.258152 0.235383 0.234604 0.377772 0.237391 0.221250 0.261892 0.224546 0.253187 0.221632 0.214356 0.282927 0.232376 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 21 22 23 24 O O O O O O C C C C C C C C C C C C C C C C C C -0.300437 -0.247927 -0.017365 -0.259071 -0.336128 -0.226091 0.034398 -0.084930 0.270929 0.256070 0.161413 0.202541 0.211763 -0.293550 0.380814 -0.267803 0.197249 -0.102213 -0.099643 -0.059852 0.028595 0.184079 0.162235 0.204927 0.00000 -7.43777146e-01 -2.88558440e+00 -4.30825981e-01 2.92855696e+02 9.95380810e+00 2.40300078e+02 1.44575799e+01 7.82708147e+00 1.56607699e+02 -11.1773 -7.1561 -0.0010 -0.0009 -0.0008 3.1523 14.8183 19.2358 33.9697 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3848 18.8180 33.7137 51.9119 67.1770 84.6839 105.9305 115.7169 126.2728 140.7976 162.7253 171.6711 183.9145 207.6036 216.0246 226.2304 235.8362 242.2827 256.7745 271.1012 294.3271 303.7366 313.2949 331.7288 377.8476 379.5374 406.9768 440.9688 459.5896 466.5099 509.6594 516.7262 532.7511 562.5041 564.0251 572.6590 585.0313 600.9545 632.5304 645.6328 671.2523 703.8963 725.6733 744.4395 758.3000 770.3966 795.8059 828.1001 856.6586 864.9322 898.5711 914.3731 935.4018 948.0780 969.1348 979.8030 985.2128 1010.0782 1015.6365 1039.9066 1047.7057 1081.1718 1108.2684 1110.0557 1113.0810 1115.0727 1145.0903 1151.6365 1160.9518 1161.7214 1167.3968 1181.6814 1204.7538 1215.4334 1229.6391 1270.2082 1273.9702 1293.4519 1316.1915 1371.4374 1377.6376 1405.1002 1406.9631 1414.0649 1421.5867 1434.0583 1440.2581 1445.0942 1451.1293 1463.3793 1468.9142 1469.3309 1471.8385 1472.4663 1473.1137 1478.6579 1548.0244 1552.9779 1583.0622 1585.0457 1608.7255 1648.8644 2556.8491 2965.1598 2969.9100 2978.9555 3006.3084 3056.5976 3065.5095 3089.1445 3089.8848 3125.1151 3126.4848 3130.4001 3135.1924 3148.0367 3163.5960 3175.2527 3192.0988 3199.1114 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