Gaussian 09 GINC-KIMIK2019 CBGUSER 000084404 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18009999999987 0 1 AuxInfo=1/0/N:20,11,12,13,14,15,16,9,10,18,19,17,6,7,8,4,5,3,1,2/E:(2,3,4,5,6,7)(8,9)(13,14)(16,17)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:46OOO1CCC3C3C3C3C3CCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s6;s7;s4;s4;s4;s5;s5;s5;s9s10;s2s17;s2s3;s19;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30686.inp" -scrdir="/scratch/" chk=000084404.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000084404 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 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 1 1 1 1 1 1 1 1 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 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 R46 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 7 7 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 20 20 20 8 43 18 19 19 6 11 12 13 7 14 15 16 8 9 8 10 17 21 17 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 18 41 42 20 44 45 46 1.3641 0.9736 1.4223 1.3672 1.2235 1.5376 1.544 1.5456 1.5441 1.4934 1.5594 1.5597 1.5641 1.3727 1.3738 1.3948 1.3947 1.3949 1.0815 1.3949 1.0842 1.0984 1.0968 1.0968 1.0965 1.0964 1.0933 1.0967 1.097 1.0931 1.0971 1.0954 1.0964 1.0963 1.0959 1.0958 1.098 1.0961 1.0939 1.4914 1.0975 1.0975 1.4988 1.0928 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 8 18 6 6 6 11 11 12 7 7 7 14 14 15 4 4 8 5 5 8 1 1 6 6 6 17 7 7 17 4 4 4 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 5 5 5 32 32 33 5 5 5 35 35 36 5 5 5 38 38 39 9 9 10 2 2 2 17 17 41 2 2 3 19 19 19 44 44 45 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 43 19 11 12 13 12 13 13 14 15 16 15 16 16 8 9 9 8 10 10 6 7 7 17 21 21 17 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 10 18 18 17 41 42 41 42 42 3 20 20 44 45 46 45 46 46 106.3874 115.7797 109.662 113.8562 109.6647 107.1695 109.1973 107.1661 111.1951 111.2 115.3509 107.6075 105.5007 105.4872 119.2057 117.5997 123.1946 120.7792 119.2077 120.0131 121.5818 120.0097 118.4085 118.3926 125.6543 115.953 119.9936 122.4718 117.518 109.8753 112.7427 112.796 105.2104 105.5465 110.1464 111.0915 110.667 113.2932 107.6275 106.6393 107.246 111.045 110.5375 113.9879 107.135 107.6027 106.1858 111.1066 112.7167 111.4655 105.188 107.2363 108.7952 110.9259 111.311 111.3362 107.7793 107.2925 108.0192 110.5593 111.6374 113.781 106.4742 104.0368 109.8487 119.9976 120.0016 120.0008 109.402 109.7916 109.7649 110.2637 110.1967 107.3985 126.084 109.8665 124.0495 109.8108 109.8012 109.3731 110.6512 108.5823 108.5897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 43 43 19 19 19 18 18 11 11 12 12 13 13 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 11 11 11 12 12 12 14 14 15 15 16 16 7 7 7 15 15 15 16 16 16 7 7 7 14 14 14 16 16 16 7 7 7 14 14 14 15 15 15 4 4 9 9 4 4 8 8 5 5 10 10 5 5 8 8 6 6 21 21 7 7 22 22 9 9 9 10 10 10 2 2 2 3 3 3 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 17 17 17 17 17 17 19 19 19 19 19 19 8 8 18 18 18 19 19 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 6 7 17 41 42 3 20 8 9 8 9 8 9 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 8 10 8 10 8 10 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 7 1 7 17 21 17 21 1 6 1 6 17 22 17 22 10 18 10 18 9 18 9 18 2 41 42 2 41 42 44 45 46 44 45 46 112.2419 -67.7573 -179.9982 -58.8679 58.971 -0.0021 179.9836 179.9906 0.0006 -59.9583 120.0517 60.0902 -119.8998 -179.3778 -62.3746 63.1656 56.5724 173.5756 -60.8842 -59.1923 57.8109 -176.6489 -174.1263 -54.6288 65.8609 -52.6801 66.8174 -172.6929 64.4266 -176.076 -55.5863 51.6082 170.3754 -70.1187 -68.5757 50.1915 169.6975 175.6574 -65.5754 53.9305 -149.992 29.9955 90.1138 -89.8987 -29.932 150.0554 172.4316 -69.7906 52.8886 -65.5636 52.2142 174.8934 46.6919 164.4697 -72.8511 59.012 179.0171 -60.3956 -62.9898 57.0153 177.6026 -175.2544 -55.2494 65.3379 -162.8437 -44.5094 80.5181 -39.7117 78.6226 -156.3499 74.0281 -167.6376 -42.61 0.0084 -179.9923 179.9978 -0.003 179.9788 0.1127 -0.0107 -179.8769 0.0009 -179.9983 -179.9864 0.0143 -179.9994 1.5183 -0.0119 -178.4941 0.0131 -179.9873 179.8921 -0.1083 -0.002 179.9983 178.5541 -1.4455 89.9942 -30.8495 -149.2374 -90.0062 149.1501 30.7623 60.8799 -60.9987 179.939 -119.134 118.9874 -0.0749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 276 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= 13202 LenP2D= 41483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.65D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00088 0.00120 0.00205 0.00230 0.00240 0.00398 0.00418 0.00446 0.00862 0.01140 0.01396 0.01637 0.01724 0.01835 0.02115 0.02138 0.02178 0.02257 0.02377 0.02636 0.04147 0.04254 0.04679 0.05002 0.05191 0.05235 0.05248 0.05392 0.05416 0.05460 0.05520 0.05581 0.05609 0.05653 0.05663 0.05766 0.05779 0.06135 0.06373 0.06484 0.06627 0.06869 0.07416 0.07457 0.11334 0.13754 0.14612 0.14680 0.15158 0.15520 0.15596 0.15803 0.15953 0.15975 0.15990 0.15994 0.15998 0.16000 0.16000 0.16000 0.16001 0.16006 0.16015 0.16046 0.16058 0.16066 0.16139 0.16229 0.16334 0.16499 0.16574 0.16633 0.18133 0.20413 0.21832 0.22885 0.23079 0.23983 0.24608 0.24979 0.25093 0.25447 0.26383 0.26930 0.27194 0.27359 0.28145 0.28217 0.28587 0.30837 0.31857 0.32670 0.33714 0.33829 0.33898 0.33951 0.33954 0.33964 0.34014 0.34032 0.34054 0.34060 0.34064 0.34076 0.34090 0.34111 0.34151 0.34184 0.34318 0.34401 0.34442 0.34508 0.34664 0.34732 0.34825 0.35099 0.35112 0.35805 0.36891 0.37914 0.43071 0.44237 0.45652 0.45800 0.47511 0.49050 0.51746 0.51995 0.52838 0.69058 0.90831 RFO step: Lambda=-3.07273933D-09. 1 2 0.00016884 0.00000003 0.00000002 0.00000000 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 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.67230 1.86429 2.86087 2.64277 2.36802 2.93145 2.93462 2.94816 2.94793 2.94146 2.93633 2.95690 2.95721 2.70448 2.66958 2.70689 2.67377 2.67093 2.06622 2.66572 2.06621 2.08862 2.08979 2.09010 2.09134 2.09027 2.07994 2.09008 2.09142 2.08017 2.08898 2.08800 2.08808 2.08776 2.08969 2.08953 2.08963 2.08747 2.09132 2.84182 2.08690 2.08686 2.86326 2.08519 2.08614 2.07770 1.92765 2.01595 1.95214 1.92272 1.91989 1.87348 1.87463 1.91988 1.95180 1.93450 1.93444 1.84964 1.85006 1.94027 2.13244 2.11534 2.03540 2.13491 2.10911 2.03915 2.02057 2.11481 2.14779 2.13727 2.08080 2.06509 2.13221 2.08611 2.06486 1.89915 1.95599 1.95581 1.87682 1.87656 1.89624 1.91351 1.93075 1.94378 1.88558 1.89358 1.89531 1.93028 1.91402 1.94264 1.88604 1.89596 1.89359 1.90473 1.95176 1.95407 1.87792 1.87760 1.89481 1.91806 1.91768 2.00184 1.88876 1.85869 1.87484 1.91770 1.91880 2.00440 1.89067 1.86999 1.85823 2.07437 2.10289 2.10593 1.88446 1.87202 1.87293 1.97185 1.96658 1.89115 2.15053 1.92617 2.20648 1.92385 1.92013 1.91379 1.87190 1.91912 1.91469 -3.10696 0.04033 -3.02642 -0.89639 1.13250 -0.01052 3.12744 -3.13120 0.00980 -1.04904 2.09195 1.07027 -2.07192 3.13770 -1.07226 1.06489 1.02673 3.09996 -1.04608 -1.03727 1.03597 -3.11007 -3.13565 -1.05790 1.05168 -1.00623 1.07152 -3.10209 1.02822 3.10596 -1.06764 1.05770 3.13605 -1.05164 -1.07075 1.00760 3.10310 -3.10448 -1.02613 1.06937 3.12667 -0.01176 1.06688 -2.07155 -1.09624 2.04851 -3.13146 -1.05584 1.07507 -1.02164 1.05398 -3.09829 1.04171 3.11733 -1.03495 1.06592 -3.14082 -1.02710 -1.05506 1.02139 3.13511 -3.05748 -0.98103 1.13269 -3.11732 -1.03806 1.05666 -0.99612 1.08315 -3.10532 1.00605 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0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00039 -0.00040 -0.00036 -0.00042 -0.00042 -0.00038 -0.00005 0.00000 0.00010 -0.00007 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00005 0.00004 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00004 -0.00002 0.00000 0.00001 0.00005 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00005 0.00002 0.00002 0.00003 0.00002 0.00004 -0.00005 0.00004 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00003 0.00011 0.00037 0.00038 0.00037 -0.00005 -0.00010 -0.00007 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00005 0.00005 0.00004 0.00006 0.00006 0.00005 0.00007 0.00007 0.00006 0.00005 0.00013 0.00006 0.00013 0.00005 0.00012 -0.00008 -0.00007 -0.00008 -0.00013 -0.00012 -0.00013 -0.00010 -0.00010 -0.00011 -0.00007 -0.00005 -0.00009 -0.00004 -0.00003 -0.00006 -0.00005 -0.00003 -0.00007 0.00009 0.00007 0.00007 0.00008 0.00006 0.00007 0.00011 0.00010 0.00010 0.00011 0.00003 0.00010 0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 0.00007 -0.00008 0.00000 -0.00008 -0.00011 -0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00003 0.00005 0.00012 0.00014 0.00007 0.00010 0.00012 0.00005 -0.00065 -0.00065 -0.00059 -0.00069 -0.00070 -0.00064 2.67226 1.86429 2.86097 2.64270 2.36805 2.93144 2.93463 2.94815 2.94794 2.94147 2.93633 2.95692 2.95719 2.70452 2.66956 2.70688 2.67377 2.67094 2.06622 2.66571 2.06622 2.08862 2.08979 2.09010 2.09134 2.09027 2.07994 2.09008 2.09142 2.08017 2.08898 2.08800 2.08808 2.08775 2.08969 2.08953 2.08962 2.08748 2.09132 2.84180 2.08690 2.08686 2.86326 2.08519 2.08615 2.07769 1.92767 2.01594 1.95214 1.92273 1.91988 1.87348 1.87462 1.91989 1.95179 1.93445 1.93448 1.84967 1.85004 1.94029 2.13243 2.11535 2.03541 2.13490 2.10911 2.03918 2.02057 2.11483 2.14777 2.13727 2.08081 2.06508 2.13220 2.08611 2.06487 1.89915 1.95598 1.95580 1.87682 1.87656 1.89624 1.91351 1.93075 1.94378 1.88557 1.89358 1.89530 1.93028 1.91402 1.94264 1.88605 1.89597 1.89359 1.90474 1.95176 1.95406 1.87791 1.87760 1.89480 1.91804 1.91769 2.00181 1.88878 1.85873 1.87482 1.91770 1.91880 2.00445 1.89066 1.86997 1.85820 2.07436 2.10288 2.10594 1.88446 1.87199 1.87288 1.97188 1.96661 1.89118 2.15054 1.92620 2.20643 1.92389 1.92011 1.91378 1.87189 1.91915 1.91465 -3.10693 0.04044 -3.02606 -0.89601 1.13286 -0.01058 3.12734 -3.13127 0.00973 -1.04911 2.09189 1.07022 -2.07196 3.13772 -1.07223 1.06492 1.02674 3.09997 -1.04607 -1.03726 1.03598 -3.11006 -3.13567 -1.05792 1.05166 -1.00624 1.07150 -3.10210 1.02819 3.10594 -1.06767 1.05774 3.13610 -1.05160 -1.07069 1.00767 3.10315 -3.10441 -1.02606 1.06943 3.12672 -0.01163 1.06694 -2.07142 -1.09619 2.04863 -3.13154 -1.05592 1.07499 -1.02177 1.05386 -3.09842 1.04160 3.11723 -1.03505 1.06585 -3.14087 -1.02719 -1.05510 1.02136 3.13505 -3.05753 -0.98106 1.13262 -3.11724 -1.03799 1.05673 -0.99604 1.08321 -3.10525 1.00616 3.08541 -1.10306 -0.00683 3.12887 3.13532 -0.01216 3.13775 0.00369 -0.00440 -3.13846 0.01387 -3.12152 -3.13083 0.01696 3.13303 -0.01166 -0.00550 3.13299 0.01519 -3.12847 -3.13387 0.00565 -0.00993 3.13373 3.13472 -0.00480 1.46859 -0.59867 -2.74937 -1.67511 2.54082 0.39012 0.98655 -1.07424 3.10174 -2.15886 2.06353 -0.04367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001153 0.000169 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.988270e-09 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 R46 1 1 2 2 3 4 4 4 4 5 5 5 5 6 6 7 7 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 20 20 20 8 43 18 19 19 6 11 12 13 7 14 15 16 8 9 8 10 17 21 17 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 18 41 42 20 44 45 46 1.4141 0.9865 1.5139 1.3985 1.2531 1.5513 1.5529 1.5601 1.56 1.5566 1.5538 1.5647 1.5649 1.4312 1.4127 1.4324 1.4149 1.4134 1.0934 1.4106 1.0934 1.1052 1.1059 1.106 1.1067 1.1061 1.1007 1.106 1.1067 1.1008 1.1054 1.1049 1.105 1.1048 1.1058 1.1057 1.1058 1.1046 1.1067 1.5038 1.1043 1.1043 1.5152 1.1034 1.1039 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 8 18 6 6 6 11 11 12 7 7 7 14 14 15 4 4 8 5 5 8 1 1 6 6 6 17 7 7 17 4 4 4 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 5 5 5 32 32 33 5 5 5 35 35 36 5 5 5 38 38 39 9 9 10 2 2 2 17 17 41 2 2 3 19 19 19 44 44 45 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 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 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 43 19 11 12 13 12 13 13 14 15 16 15 16 16 8 9 9 8 10 10 6 7 7 17 21 21 17 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 10 18 18 17 41 42 41 42 42 3 20 20 44 45 46 45 46 46 110.4462 115.5052 111.8494 110.1636 110.0016 107.3427 107.4083 110.0011 111.8299 110.8385 110.8351 105.9768 106.0006 111.1694 122.1799 121.2 116.6201 122.3216 120.8432 116.835 115.77 121.1697 123.0595 122.4563 119.2213 118.3211 122.1667 119.5255 118.3076 108.8132 112.0697 112.0594 107.5337 107.5189 108.6464 109.636 110.6239 111.3701 108.0356 108.494 108.5931 110.597 109.6653 111.3054 108.0624 108.6307 108.4949 109.1328 111.8274 111.9597 107.5967 107.5784 108.5644 109.8965 109.8751 114.6971 108.2182 106.4952 107.4202 109.8764 109.9389 114.8438 108.3276 107.1425 106.4688 118.8525 120.4866 120.6608 107.9718 107.2587 107.3112 112.9789 112.677 108.3552 123.2162 110.3612 126.4223 110.2286 110.0152 109.6522 107.252 109.9574 109.7035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 43 43 19 19 19 18 18 11 11 12 12 13 13 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 11 11 11 12 12 12 14 14 15 15 16 16 7 7 7 15 15 15 16 16 16 7 7 7 14 14 14 16 16 16 7 7 7 14 14 14 15 15 15 4 4 9 9 4 4 8 8 5 5 10 10 5 5 8 8 6 6 21 21 7 7 22 22 9 9 9 10 10 10 2 2 2 3 3 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 17 17 17 17 17 17 19 19 19 19 19 8 8 18 18 18 19 19 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 6 7 17 41 42 3 20 8 9 8 9 8 9 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 8 10 8 10 8 10 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 7 1 7 17 21 17 21 1 6 1 6 17 22 17 22 10 18 10 18 9 18 9 18 2 41 42 2 41 42 44 45 46 44 45 -178.0158 2.3106 -173.4012 -51.3591 64.8872 -0.603 179.1892 -179.4045 0.5613 -60.1057 119.8601 61.3221 -118.7121 179.7767 -61.4357 61.0138 58.8271 177.6147 -59.9358 -59.4309 59.3567 -178.1938 -179.6595 -60.6135 60.2567 -57.6526 61.3934 -177.7364 58.9125 177.9585 -61.1713 60.6017 179.6826 -60.2544 -61.3496 57.7314 177.7943 -177.8736 -58.7927 61.2703 179.1451 -0.6739 61.1279 -118.6911 -62.8101 117.371 -179.4196 -60.4953 61.5969 -58.5357 60.3886 -177.5192 59.6854 178.6097 -59.2981 61.0727 -179.9554 -58.8482 -60.4505 58.5214 179.6286 -175.1807 -56.2089 64.8983 -178.6094 -59.4764 60.5422 -57.0733 62.0597 -177.9217 57.6422 176.7751 -63.2063 -0.3978 179.2689 179.6349 -0.6984 179.7823 0.2131 -0.2501 -179.8193 0.7955 -178.8538 -179.3787 0.972 179.5141 -0.662 -0.3145 179.5095 0.8691 -179.2481 -179.558 0.3248 -0.5694 179.5481 179.6046 -0.2779 84.1373 -34.3091 -157.5313 -95.9821 145.5715 22.3493 56.5623 -61.5121 177.7504 -123.6537 118.2718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18009999999987 AuxInfo=1/0/N:20,11,12,13,14,15,16,9,10,18,19,17,6,7,8,4,5,3,1,2/E:(2,3,4,5,6,7)(8,9)(13,14)(16,17)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:46OOO1CCC3C3C3C3C3CCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s6;s7;s4;s4;s4;s5;s5;s5;s9s10;s2s17;s2s3;s19;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.262914 0.000000 8.323386 2.310148 0.000000 2.843067 5.567834 7.431867 0.000000 2.843081 5.568017 7.431904 5.022750 0.000000 2.388770 4.409590 6.355853 1.537621 3.756347 0.000000 2.389422 4.439668 6.384058 3.790080 1.493387 2.377317 0.000000 1.364060 4.939208 6.963456 2.511652 2.511489 1.372700 1.394814 0.000000 3.661287 3.215799 5.029194 2.491787 4.282801 1.373823 2.789505 2.415914 0.000000 3.661393 3.215909 5.029242 4.283053 2.491644 2.745528 1.394736 2.415981 2.415971 0.000000 4.360688 5.432014 7.021479 1.544042 6.268585 2.519129 4.890756 3.804008 2.703993 5.006668 0.000000 3.003011 6.819949 8.540524 1.545610 5.443276 2.583710 4.425954 3.124297 3.611054 5.113125 2.486354 0.000000 2.933598 6.243645 8.305377 1.544110 5.349185 2.519226 4.333895 3.041252 3.552127 5.023346 2.517197 2.486354 0.000000 4.274174 5.399896 7.133072 6.227037 1.559421 4.842714 2.519116 3.774349 5.050457 2.832942 7.331015 6.849848 6.481448 0.000000 3.502636 6.513757 8.103651 5.711429 1.559697 4.537204 2.519419 3.352154 5.060218 3.329722 6.956323 5.758269 6.267938 2.517125 0.000000 2.596419 6.696806 8.731325 5.247826 1.564062 4.307307 2.583921 2.962135 5.159279 3.814230 6.664155 5.575366 5.164343 2.486311 2.486308 0.000000 4.153790 2.378341 4.190497 3.777069 3.776897 2.378127 2.415808 2.789729 1.394868 1.394888 4.094130 4.782167 4.706500 4.196041 4.551593 4.951759 0.000000 5.645234 1.422251 2.722076 4.990559 4.990429 3.749228 3.781709 4.281174 2.500107 2.500114 4.936789 6.021816 5.952591 5.078258 5.671950 6.270796 1.491444 0.000000 7.623989 1.367194 1.223549 6.802943 6.803150 5.717080 5.745414 6.292075 4.455346 4.455453 6.482747 8.041841 7.502468 6.479156 7.674171 7.981604 3.642807 2.362918 0.000000 8.363618 2.346967 2.407687 7.561084 7.561774 6.561496 6.587587 7.103680 5.409148 5.409482 7.225258 8.931527 8.007590 7.084037 8.615137 8.574546 4.710889 3.669196 1.498777 0.000000 4.574400 3.232346 4.770389 2.759364 5.361883 2.188444 3.869098 3.421263 1.081537 3.367015 2.324282 3.899729 3.861686 6.074347 6.101950 6.220085 2.106136 2.633355 4.279105 5.223966 0.000000 4.562224 3.270244 4.802734 5.366047 2.733516 3.828821 2.178190 3.414259 3.380971 1.084203 6.038340 6.162453 6.079336 2.518274 3.419880 4.182748 2.125722 2.662250 4.316185 5.263619 4.226716 0.000000 4.978079 6.461829 7.993328 2.177985 7.162748 3.476077 5.848173 4.657114 3.799575 6.069081 1.098367 2.683590 2.744470 8.290974 7.816094 7.408961 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9.148612 2.218225 5.013420 2.930854 4.259322 2.971896 4.161074 5.199916 3.470783 1.093264 2.726366 6.503884 5.237831 4.929739 5.159994 6.521018 8.607525 9.479315 4.664059 6.210300 3.676463 4.363492 3.810799 1.756155 1.762980 0.000000 3.393711 5.688951 7.822183 2.191602 5.378240 2.707795 4.335400 3.252413 3.467910 4.860926 2.839842 3.460401 1.096661 6.291450 6.507319 5.227618 4.499279 5.638709 6.914917 7.252750 3.740542 5.859840 3.203214 2.661188 3.857103 3.793554 4.328116 3.735707 0.000000 3.872728 7.077210 9.056668 2.185460 6.417253 3.474160 5.413347 4.093245 4.402668 6.074063 2.683459 2.769556 1.097016 7.572230 7.275694 6.158253 5.650960 6.814152 8.274524 8.733917 4.511849 7.138003 2.452304 2.979814 3.707909 2.599350 3.788893 3.107877 1.764938 0.000000 2.343016 6.811635 8.952095 2.225208 4.939128 2.896574 4.192570 2.911574 4.132028 5.140615 3.495771 2.723602 1.093108 6.141687 5.823554 4.481016 5.116043 6.482242 8.126474 8.630992 4.649745 6.157493 3.714740 3.834633 4.381564 3.085195 3.737188 2.506074 1.767088 1.751247 0.000000 4.872920 6.444250 8.124078 7.101697 2.206280 5.790500 3.468985 4.618390 6.105245 3.918729 8.290591 7.625386 7.246366 1.097127 2.808144 2.613745 5.289368 6.157644 7.477580 8.011782 7.143039 3.561591 9.212181 8.341912 8.530092 8.660061 7.748374 7.159556 7.082943 8.318281 6.780088 0.000000 4.967447 5.115005 6.568690 6.657198 2.225066 5.181532 2.889612 4.268531 5.145685 2.746403 7.627275 7.270266 7.113744 1.095373 2.722774 3.462512 4.075212 4.704284 6.060682 6.778509 6.109865 2.060054 8.643609 7.639321 7.688263 8.350257 7.209710 7.020169 6.930730 8.209095 6.887311 1.741615 0.000000 4.463628 4.938440 6.803077 6.164931 2.210282 4.804775 2.741952 3.881846 4.927290 2.888995 7.183854 7.002858 6.260010 1.096437 3.491403 2.839684 4.089826 4.898750 6.006185 6.414111 5.892408 2.634808 8.141865 7.051007 7.487987 8.011068 7.204176 6.740626 5.892574 7.342122 5.989130 1.765999 1.782109 0.000000 4.220491 6.163159 7.502976 6.023734 2.203634 4.744645 2.779501 3.771225 4.996465 3.138321 7.101959 6.103099 6.784963 2.783199 1.096318 3.465324 4.297585 5.208243 7.215832 8.267751 5.973304 3.018809 8.024177 7.471955 6.980359 7.182127 5.804740 5.735621 6.997047 7.798459 6.488487 3.210043 2.540803 3.770727 0.000000 4.263090 7.395756 8.955681 6.690100 2.208209 5.559925 3.473313 4.308091 6.118316 4.272285 7.989199 6.687085 7.120456 2.739128 1.095940 2.683943 5.562234 6.628894 8.519021 9.395316 7.170807 4.207230 8.822076 8.372061 8.059862 7.713782 6.603946 6.063965 7.345797 8.116703 6.567413 2.582472 2.987246 3.781185 1.771089 0.000000 3.077857 6.974557 8.586972 5.278394 2.208453 4.321361 2.796170 3.180934 5.032527 3.777954 6.573573 5.061306 5.890429 3.491188 1.095843 2.770456 4.798709 6.026201 8.182135 9.182786 6.034510 4.108721 7.341201 7.110020 6.587712 6.076097 4.900974 4.453629 6.306909 6.819652 5.406421 3.802812 3.764307 4.367193 1.765506 1.773405 0.000000 3.663412 7.410912 9.385123 6.342763 2.204106 5.384084 3.497570 4.043021 6.166957 4.584436 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7.726428 1.105438 2.687230 2.697854 5.376070 6.221717 7.922351 8.687338 7.299230 3.510211 9.517403 8.747825 8.715616 8.726796 7.753431 7.083104 7.825926 8.763012 7.128332 0.000000 4.971210 5.648072 7.020585 6.690016 2.216299 5.228883 2.854704 4.221788 5.141635 2.815590 7.714341 7.004778 7.353548 1.104924 2.743694 3.484361 4.125735 4.811809 6.703683 7.689566 6.136621 2.213376 8.702462 7.869284 7.635110 8.101823 6.864123 6.596049 7.464248 8.403881 6.975939 1.783637 0.000000 4.982933 5.180087 6.853349 6.721650 2.217988 5.255453 2.865433 4.238586 5.168515 2.823716 7.753742 7.352313 7.063888 1.104963 3.484605 2.737004 4.141446 4.819463 6.263093 6.938907 6.166536 2.203383 8.743870 7.702641 7.883074 8.409103 7.442804 6.966664 6.948732 8.158673 6.648447 1.783460 1.794212 0.000000 3.719572 6.891718 8.411112 5.759159 2.201264 4.646314 2.820580 3.511171 5.102698 3.594774 6.986829 5.540222 6.495699 2.718337 1.104794 3.536829 4.692166 5.811853 8.108817 9.192009 6.106136 3.751200 7.794284 7.473238 6.906089 6.568162 5.369247 4.905985 6.968032 7.388628 5.996193 3.031450 2.505036 3.757417 0.000000 4.006065 7.859805 9.587789 6.609185 2.201747 5.581015 3.527808 4.211682 6.230588 4.561035 8.005701 6.449599 6.970749 2.701798 1.105814 2.793198 5.832348 7.020320 9.125105 10.021092 7.299569 4.624954 8.748328 8.431543 8.130487 7.399052 6.536512 5.625448 7.398089 7.854916 6.234347 2.424713 3.057179 3.723238 1.790891 0.000000 2.500397 7.405961 9.228660 5.051023 2.262035 4.253875 2.876134 2.969118 5.154554 4.138962 6.487717 4.726069 5.467942 3.502303 1.105730 2.934717 5.136689 6.506085 8.741955 9.670809 6.163204 4.612575 7.139308 7.036793 6.645145 5.641098 4.868110 3.858818 6.055890 6.272571 4.765155 3.726084 3.785821 4.410589 1.771135 1.782577 0.000000 4.032501 7.357388 9.382716 6.647805 2.201886 5.605094 3.527743 4.228889 6.243690 4.546978 8.048362 6.977811 6.526901 2.690112 2.804615 1.105784 5.825438 7.000911 8.636908 9.176402 7.315747 4.594218 8.798198 8.194751 8.447737 7.872879 7.380287 6.233707 6.637051 7.476423 5.704068 2.423523 3.718817 3.026170 3.796010 2.560750 3.253715 0.000000 3.720717 5.877522 8.022677 5.792250 2.201841 4.662830 2.808259 3.512343 5.111062 3.569280 7.032336 6.499253 5.602415 2.733542 3.537840 1.104640 4.674942 5.779619 7.151174 7.549760 6.119628 3.708807 7.847301 6.974111 7.496424 7.402706 6.954990 5.986709 5.457538 6.631259 4.958447 3.068256 3.764780 2.514544 4.373892 3.795721 3.950713 1.791977 0.000000 2.531922 6.840914 9.027172 5.113290 2.264697 4.302423 2.891774 3.003545 5.195091 4.147564 6.558369 5.496884 4.818609 3.504302 2.924058 1.106677 5.155957 6.514958 8.206747 8.722710 6.208388 4.605870 7.215330 6.734295 7.087073 6.310731 6.066867 4.778320 4.982831 5.730470 3.946722 3.728464 4.411635 3.789015 3.949043 3.217763 2.849927 1.780137 1.771466 0.000000 6.238721 2.122154 2.591644 5.173650 5.962039 4.128321 4.610921 4.857673 2.739464 3.403928 4.903254 6.074495 6.283534 6.069910 6.784486 6.991674 2.185808 1.104343 2.648544 4.060586 2.529394 3.691858 5.948844 4.617798 4.406826 6.919125 5.677057 6.608474 6.054388 7.103912 6.806090 7.162129 5.663386 5.854072 6.404983 7.763674 7.100277 7.936374 6.760301 7.341405 0.000000 6.255023 2.122828 2.768608 6.003985 5.119713 4.637982 4.094277 4.855562 3.438057 2.690815 6.135818 6.857432 6.980405 4.819148 6.059549 6.199923 2.182098 1.104321 2.748036 4.128238 3.748850 2.440099 7.233137 5.889903 5.777734 7.838951 6.520590 7.136006 6.740845 7.947210 7.256400 5.860011 4.341273 4.495346 5.673989 6.892496 6.631223 7.003949 5.920617 6.792900 1.790862 0.000000 0.986541 6.791905 8.869748 3.856344 2.476975 3.250508 2.518584 1.986879 4.402266 3.915854 5.383904 3.882576 3.875461 4.026912 2.488457 2.457176 4.689160 6.174948 8.186462 8.913837 5.367946 4.652716 5.976351 5.815079 5.816223 4.723762 4.401920 3.064562 4.392324 4.716671 3.053774 4.459722 4.584425 4.574150 3.285007 3.194085 1.853724 3.187009 3.227305 1.807088 6.790709 6.562943 0.000000 8.361188 2.641031 3.196743 7.786404 7.529849 6.745599 6.600189 7.122635 5.665437 5.493081 7.645996 9.174291 8.068539 7.257246 8.950609 7.807436 4.937407 4.085094 2.160898 1.103436 5.639259 5.329126 8.587470 6.819506 7.732208 9.946638 9.246991 9.549956 7.268423 8.941660 8.451825 8.159145 7.335408 6.380342 9.005916 9.662922 9.460316 8.612473 6.969305 8.288475 4.604308 4.295692 8.695062 0.000000 8.271386 2.675838 3.168172 7.104119 8.061650 6.348390 6.873674 7.057642 5.234163 5.835985 6.652550 8.543597 7.397193 8.090059 9.391945 8.371946 4.914092 4.100470 2.158570 1.103940 4.891772 5.976974 7.489989 5.715612 6.739362 9.176585 8.622837 9.093528 6.559591 8.125240 7.984319 9.083856 8.148095 7.352365 9.429437 10.235319 9.724416 9.307913 7.618137 8.658330 4.274836 4.677349 8.788042 1.777297 0.000000 9.545126 3.335905 2.629445 8.545856 8.892538 7.633174 7.818695 8.240531 6.387669 6.597014 8.104199 9.894972 8.996916 8.629213 10.207900 9.344593 5.771076 4.605408 2.150599 1.099469 6.087595 6.471157 8.994894 7.248424 8.021130 10.601462 9.836113 10.423669 8.226046 9.772895 9.542398 9.584091 8.538470 7.838916 10.122176 10.994433 10.685985 10.193158 8.587130 9.797931 4.727005 4.814062 9.985252 1.804046 1.801653 0.000000 0.3699450 0.2123150 0.1509836 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= 246 246 246 247 247 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 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= 13125 LenP2D= 41009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.92D-04 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= 245 247 247 247 247 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -887.336923163572 -887.426365953905 -0.089442790333 -887.733757514510 -0.307391560606 -886.283364351886 1.450393162624 -887.707246343916 -1.423881992030 -887.876445383862 -0.169199039946 -887.877451914139 -0.001006530277 -887.877995437222 -0.000543523083 -887.878081861394 -0.000086424172 -887.878088568158 -0.000006706764 -887.878100769797 -0.000012201639 -887.878101549636 -0.000000779839 -887.878101352574 0.000000197062 -887.878101717363 -0.000000364789 -887.878101750096 -0.000000032733 -887.878101750708 -0.000000000612 -887.878101750845 -0.000000000137 -887.878101750858 -0.000000000013 -887.878101751 18 8.848613738851e+02 -5.347302272425e+03 1.935628498651e+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. -8.77685003e-01 3.03558637e-01 -2.29839694e-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 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 1 1 1 1 1 1 1 1 -0.030859626 -0.018119189 -0.005717779 0.000796653 -0.000080961 -0.025985684 0.012398823 0.000054910 0.043213224 -0.003822804 -0.008040872 -0.003412986 -0.020971690 0.039266343 -0.006977359 -0.024877853 -0.063191967 -0.004208828 -0.000779336 0.018863884 -0.004880363 0.034277383 0.019244667 0.007450964 0.024917808 0.018492990 0.004575413 0.006910479 -0.005872227 0.005388690 -0.007269021 -0.011513422 -0.004248166 0.000607457 0.004202878 0.008924534 0.002228856 -0.004942805 -0.009194872 -0.001045979 0.001383788 0.001985161 0.007898415 -0.003145976 0.001219676 0.001217785 0.005753189 -0.005434663 0.011023427 0.003699915 0.001570339 -0.019575213 0.000615632 0.032117265 0.009908893 0.000088342 -0.037591225 0.007821178 0.000105090 -0.001696153 -0.003195851 -0.008014868 -0.000402110 -0.000041483 0.007078825 -0.001167112 -0.005474854 -0.003888985 -0.001143929 0.005249799 0.002419618 -0.002075734 0.003498893 0.002326124 0.004346865 -0.000041988 -0.006359513 -0.001992237 0.002277975 -0.000581124 0.007462422 -0.003042953 0.005123850 -0.003640246 0.004857022 0.000975264 -0.004614898 -0.000850055 -0.007635821 0.000331383 -0.001957851 0.006814548 0.003461916 -0.005729645 0.002734621 -0.000673805 0.005895194 -0.000910233 0.004103982 0.003091658 -0.002691314 -0.003927568 0.004650367 0.000415701 0.004686581 -0.003239694 0.004675189 -0.002536042 -0.005674747 -0.004877249 0.003301037 0.004059713 0.008555057 0.000431416 -0.001465143 -0.005053486 -0.002724986 -0.002408378 -0.004377523 -0.000595214 0.003936373 -0.004332429 0.003533720 0.004108257 0.004298848 0.003609590 -0.016016374 0.006485976 0.005833184 -0.003800923 0.002564865 -0.006916299 -0.003736526 -0.002628668 -0.006925373 0.004245578 0.000018519 0.001136268 0.063191967 0.011765808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -887.920053670733 -887.920090422816 -0.000036752083 -887.920090605605 -0.000000182789 -887.920090583408 0.000000022197 -887.920090751958 -0.000000168550 -887.920090759547 -0.000000007588 -887.920090759764 -0.000000000217 -887.920090759794 -0.000000000030 -887.920090759746 0.000000000048 -887.920090760 9 8.833774459361e+02 -5.283490786865e+03 1.904637109446e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796017 -18.790199 -18.753650 -10.022929 -9.965111 -9.950584 -9.938204 -9.916193 -9.914056 -9.909617 -9.906597 -9.903681 -9.902352 -9.899827 -9.898682 -9.898252 -9.893652 -9.876709 -9.867610 -9.867552 -0.996517 -0.970405 -0.919599 -0.785155 -0.755047 -0.731698 -0.701090 -0.673648 -0.663222 -0.632667 -0.628180 -0.620777 -0.604196 -0.601607 -0.564846 -0.544222 -0.516534 -0.500873 -0.479109 -0.473270 -0.444006 -0.434951 -0.425050 -0.415929 -0.407319 -0.405677 -0.397242 -0.395326 -0.380754 -0.379794 -0.376223 -0.372890 -0.362132 -0.357828 -0.347107 -0.345489 -0.343988 -0.333108 -0.331987 -0.323927 -0.320208 -0.319658 -0.315136 -0.309113 -0.305292 -0.301835 -0.298354 -0.290468 -0.284193 -0.278217 -0.271886 -0.262138 -0.249941 -0.221425 -0.216692 -0.192171 -0.039948 -0.037146 -0.031068 0.030980 0.058447 0.077018 0.091541 0.093674 0.098007 0.099930 0.104717 0.112378 0.115217 0.118625 0.123691 0.128935 0.132403 0.136913 0.139593 0.142594 0.145706 0.152176 0.154492 0.160262 0.162794 0.167569 0.169687 0.171688 0.173277 0.180172 0.183422 0.185639 0.189326 0.195191 0.197419 0.203306 0.210964 0.219643 0.220440 0.223648 0.225033 0.236214 0.244927 0.249200 0.253530 0.258010 0.265064 0.269846 0.273509 0.279215 0.280634 0.284923 0.289662 0.293265 0.301875 0.304711 0.311085 0.321816 0.336746 0.337637 0.343101 0.345166 0.349680 0.355769 0.367792 0.371625 0.380176 0.384142 0.389658 0.391563 0.400853 0.404660 0.409120 0.415670 0.425114 0.433058 0.451074 0.456309 0.459887 0.467065 0.473616 0.481415 0.493492 0.505964 0.513026 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15.955908 15.956020 15.956311 15.956402 2.486107 2.557879 2.814103 1.515027 1.361094 1.435815 1.546189 1.587020 1.573240 1.330952 1.353815 1.593496 1.437810 1.331836 1.487731 1.615313 1.514220 1.796584 1.462661 1.426696 1.226372 1.421641 1.390965 1.222157 1.370674 0.964315 1.398305 1.154760 1.024960 1.488092 1.143907 1.077772 1.225815 1.309362 1.178459 1.475703 1.122777 1.200362 1.049931 1.722510 1.422774 1.222740 1.312522 1.233298 1.706446 1.255284 1.546827 1.522641 1.570628 1.273959 1.448469 1.563215 2.272983 2.339753 1.279008 1.719995 2.092032 1.732167 1.658944 1.552259 2.003381 1.272594 1.065972 1.369670 1.172578 1.302404 1.203846 1.178686 1.306121 1.216659 1.239314 1.153404 1.247575 1.239347 1.175623 1.217739 1.315034 1.153852 1.056651 1.209147 0.978694 1.263321 1.206602 1.182315 1.194341 1.509771 0.911530 1.258984 1.703603 1.313915 1.670251 1.162552 1.577620 1.362828 1.506353 1.445723 1.572053 1.467734 1.188538 1.593915 1.513749 1.263834 1.716696 1.280861 1.586928 1.300947 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57.398438 57.388253 57.397323 57.394524 57.397415 57.398214 57.412572 57.397840 57.392980 57.396542 57.396967 57.397292 57.388548 105.849541 105.845384 105.844329 8.833774459361D+02 PT12510.800S 2017-06-14T19:41:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O 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 H H H H H H H H -0.409973 -0.214212 -0.232404 0.173168 0.072646 0.355439 0.433054 -0.112961 -0.583540 -0.601778 -0.791076 -0.750219 -0.750398 -0.743759 -0.708771 -0.695854 0.488784 -0.493684 0.278679 -0.758625 0.276119 0.244325 0.230413 0.224544 0.219181 0.217548 0.216446 0.227179 0.219254 0.207662 0.263747 0.221903 0.207797 0.233641 0.229391 0.226963 0.190964 0.208939 0.239134 0.188399 0.228568 0.228277 0.360703 0.245848 0.246033 0.242504 0.00000 -9.95058 -9.93820 -9.91619 -9.91406 -9.90962 -9.90660 -9.90368 -9.90235 -9.89983 -9.89868 -9.89825 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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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0.72364 0.71088 0.91199 0.91472 0.87017 0.22996 0.20436 0.14190 1.17430 0.81389 0.74781 0.39167 0.88966 0.92310 0.80316 -0.16553 -0.28479 0.19643 1.17440 0.81404 0.74186 0.72033 0.86959 0.98457 0.74018 0.09958 0.25254 0.08384 1.17469 0.81408 0.81413 0.21962 0.79404 0.71511 0.91336 0.06357 0.16167 0.03612 1.17417 0.81433 0.72739 0.71230 0.93712 0.93601 0.87046 0.20812 0.21397 0.15331 0.51865 0.21776 0.51928 0.22198 0.51152 0.26828 0.51208 0.27105 0.51206 0.27229 0.51155 0.28654 0.51121 0.27907 0.50937 0.22788 0.51115 0.27764 0.51152 0.28663 0.50942 0.22942 0.51141 0.26788 0.51153 0.26517 0.51152 0.26468 0.50936 0.25592 0.51049 0.27329 0.51534 0.27920 0.51042 0.27199 0.50920 0.25319 0.51624 0.28136 0.51160 0.25355 0.51382 0.25795 0.48328 0.17969 0.50356 0.25006 0.50321 0.24938 0.50567 0.25115 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 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 H H H H H H H H -0.427764 -0.259568 -0.257697 0.154750 0.078718 0.345697 0.392703 -0.097544 -0.582152 -0.609019 -0.751807 -0.731116 -0.729659 -0.750944 -0.696770 -0.696153 0.510310 -0.480933 0.293598 -0.747186 0.263591 0.258734 0.220209 0.216872 0.215648 0.201914 0.209720 0.262750 0.211207 0.201854 0.261162 0.220704 0.223308 0.223801 0.234724 0.216224 0.205459 0.217582 0.237604 0.202407 0.234857 0.228221 0.337029 0.246379 0.247404 0.243173 0.00000 -1.02584275e+00 8.42824181e-01 -5.45793816e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6074 2.1422 -1.3873 3.6486 -132.0041 -111.7900 -122.8105 -7.0626 -9.5635 -0.0726 -9.8026 10.4115 -0.6089 -7.0626 -9.5635 -0.0726 -62.4742 14.7426 2.1100 0.3779 21.4372 -70.7030 22.8125 3.4797 1.8258 4.6305 -6152.1159 -3416.6956 -740.8206 -2.0248 -230.2030 63.1758 1.2566 136.6226 -1.1830 -1463.9449 -1045.0090 -710.4882 9.0216 56.1609 18.4774 0 -887.9200908 3.878E-9 5.997E-6 -7.2879904,7.740712,-0.4527216,-5.2508763,-7.1102156,-0.0539634 C01 [X(C17H26O3)] -1.0258428 0.8428242 -0.5457938 @ 0.000004503 0.000000040 0.000000762 0.000030977 -0.000000888 -0.000015231 0.000006629 0.000000812 0.000012505 0.000001194 0.000003164 0.000000558 -0.000004964 0.000001922 -0.000004449 0.000008935 -0.000004106 0.000001766 0.000001074 -0.000008312 -0.000002173 -0.000007686 0.000007114 -0.000007421 -0.000006387 -0.000002935 0.000001814 -0.000000868 0.000001607 0.000003952 0.000002767 -0.000001163 -0.000000309 0.000000542 -0.000003379 -0.000002032 0.000003818 -0.000001676 -0.000002384 -0.000002476 -0.000002051 -0.000003271 -0.000003658 -0.000005745 0.000002524 -0.000001158 -0.000001718 0.000005931 0.000004497 0.000005338 -0.000000655 -0.000017429 0.000005947 0.000027886 -0.000031130 0.000008488 -0.000003562 0.000005475 0.000009013 0.000005344 0.000001720 0.000002203 0.000002155 -0.000002493 0.000001813 -0.000001036 0.000003399 -0.000000425 0.000000626 0.000002781 0.000000377 0.000001512 0.000001422 0.000000571 0.000001302 0.000001989 -0.000001715 -0.000001419 -0.000000384 -0.000000867 -0.000001027 0.000001352 -0.000002528 -0.000002346 0.000003669 -0.000001663 -0.000000070 0.000003767 -0.000002165 -0.000001013 0.000003292 -0.000002794 -0.000001707 -0.000003137 -0.000000507 -0.000002302 -0.000004808 0.000001245 -0.000001601 -0.000001460 -0.000000545 -0.000000947 -0.000003033 -0.000000024 -0.000004451 -0.000004900 -0.000001819 -0.000003828 -0.000002212 -0.000002199 -0.000006004 -0.000000765 -0.000003504 -0.000004350 0.000000750 -0.000002025 -0.000003739 -0.000000048 -0.000002287 -0.000006018 -0.000001253 0.000002222 0.000000498 -0.000000107 0.000001404 0.000000948 -0.000000646 -0.000001903 -0.000002977 -0.000000368 0.000000463 0.000003622 0.000005383 0.000000373 0.000005926 0.000001435 0.000004829 0.000006690 252.18009999999987 AuxInfo=1/0/N:20,11,12,13,14,15,16,9,10,18,19,17,6,7,8,4,5,3,1,2/E:(2,3,4,5,6,7)(8,9)(13,14)(16,17)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:46OOO1CCC3C3C3C3C3CCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s6;s7;s4;s4;s4;s5;s5;s5;s9s10;s2s17;s2s3;s19;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000084404 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:20,11,12,13,14,15,16,9,10,18,19,17,6,7,8,4,5,3,1,2/E:(2,3,4,5,6,7)(8,9)(13,14)(16,17)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:46OOO1CCC3C3C3C3C3CCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s6;s7;s4;s4;s4;s5;s5;s5;s9s10;s2s17;s2s3;s19;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14323.inp" -scrdir="/scratch/" chk=000084404-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 000084404 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 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 1 1 1 1 1 1 1 1 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 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| 0.000458 0.000081 0.082804 0.025532 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.563905e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1607.5561898901 252 584 252 76 76 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 0 252.18009999999987 AuxInfo=1/0/N:20,11,12,13,14,15,16,9,10,18,19,17,6,7,8,4,5,3,1,2/E:(2,3,4,5,6,7)(8,9)(13,14)(16,17)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:46OOO1CCC3C3C3C3C3CCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s6;s7;s4;s4;s4;s5;s5;s5;s9s10;s2s17;s2s3;s19;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.349534 0.000000 8.412622 2.333675 0.000000 2.872407 5.630642 7.439014 0.000000 2.998487 5.775205 7.671378 5.227887 0.000000 2.409914 4.479832 6.392142 1.551257 3.949441 0.000000 2.479598 4.564495 6.521440 3.943491 1.556555 2.517269 0.000000 1.414123 4.988882 7.010292 2.611385 2.618962 1.431150 1.432425 0.000000 3.689178 3.228670 5.002168 2.583118 4.402705 1.412680 2.846258 2.419843 0.000000 3.737674 3.338877 5.159191 4.403849 2.585160 2.852620 1.414895 2.425612 2.431422 0.000000 4.406364 5.540501 7.041552 1.552934 6.510919 2.571208 5.084003 3.923871 2.870520 5.180772 0.000000 2.978302 6.863649 8.528222 1.560098 5.551781 2.551223 4.491578 3.158037 3.650213 5.154418 2.507962 0.000000 2.989831 6.281846 8.297778 1.559978 5.579491 2.548605 4.504008 3.165048 3.639280 5.155429 2.508920 2.555834 0.000000 4.527944 5.750712 7.393623 6.509879 1.553839 5.088608 2.576050 3.930501 5.177894 2.868845 7.645975 6.914440 6.947375 0.000000 3.141451 6.989936 8.735660 5.581221 1.564725 4.519694 2.569838 3.191127 5.165742 3.657532 6.941037 5.460207 6.062475 2.490224 0.000000 3.157474 6.425383 8.521149 5.617049 1.564890 4.543652 2.569922 3.205499 5.182045 3.647724 6.983300 6.067288 5.528022 2.490746 2.581815 0.000000 4.226903 2.440972 4.224613 3.898363 3.897218 2.477175 2.473258 2.813789 1.413394 1.410638 4.278873 4.839967 4.827945 4.274435 4.844846 4.842640 0.000000 5.730458 1.513909 2.755265 5.112699 5.114815 3.847165 3.846563 4.317570 2.532958 2.532783 5.130080 6.092114 6.069610 5.129748 6.093733 6.081119 1.503829 0.000000 7.736220 1.398494 1.253103 6.835487 7.079368 5.783082 5.920163 6.368586 4.464137 4.631792 6.530172 8.064718 7.508168 6.896309 8.280259 7.746395 3.726043 2.463941 0.000000 8.476827 2.392917 2.473985 7.558555 7.889073 6.616510 6.796573 7.191058 5.420117 5.627318 7.218442 8.929121 7.969464 7.715174 9.223730 8.301970 4.819777 3.796059 1.515170 0.000000 4.572687 3.254910 4.729584 2.775186 5.495774 2.167787 3.939437 3.418431 1.093398 3.414413 2.429855 3.894667 3.876561 6.228173 6.223513 6.243137 2.158591 2.715615 4.270116 5.198953 0.000000 4.641350 3.446618 5.020135 5.496920 2.778598 3.945771 2.173070 3.425312 3.414780 1.093393 6.231090 6.213555 6.214754 2.429420 3.895638 3.871853 2.155972 2.716256 4.575897 5.575368 4.303637 0.000000 4.991257 6.586315 8.032392 2.177198 7.381059 3.516236 6.024875 4.763416 3.968580 6.236347 1.105250 2.708705 2.715134 8.599997 7.709824 7.757388 5.379711 6.222941 7.526420 8.137182 3.511980 7.300305 0.000000 4.874221 4.940070 6.463878 2.219253 6.723172 2.862390 5.250085 4.233207 2.826425 5.167681 1.105871 3.498501 2.764224 7.753176 7.378370 7.098876 4.143109 4.815549 5.849940 6.374027 2.207636 6.164457 1.783532 0.000000 4.867406 5.448238 6.662112 2.219249 6.701614 2.858978 5.236513 4.225102 2.827847 5.159065 1.106033 2.767711 3.499434 7.725850 7.035543 7.397714 4.144014 4.825775 6.340464 7.205097 2.220398 6.155330 1.783493 1.796774 0.000000 3.842543 7.709216 9.329989 2.195236 6.583911 3.511013 5.556563 4.183769 4.553786 6.220900 2.714025 1.106690 2.781441 7.982477 6.453742 6.982184 5.827943 7.017911 8.860381 9.655266 4.622436 7.290947 2.443698 3.735989 3.068096 0.000000 3.567175 6.784873 8.220361 2.207505 5.717364 2.808047 4.613371 3.474027 3.599901 5.094408 2.760486 1.106124 3.524258 6.949628 5.512107 6.488199 4.697759 5.825710 7.913840 8.924518 3.768861 6.099481 3.078523 3.796706 2.558853 1.790608 0.000000 2.286843 7.274421 9.058935 2.212865 4.983032 2.814170 4.185013 2.886477 4.094839 5.107218 3.487180 1.100658 2.823856 6.428065 4.714232 5.415858 5.096646 6.474116 8.554615 9.417837 4.579153 6.120021 3.719314 4.379176 3.799273 1.791362 1.792015 0.000000 3.584666 5.738229 7.805581 2.206982 5.764615 2.804261 4.635080 3.485812 3.580940 5.096915 2.760856 3.523956 1.106024 7.006880 6.503280 5.603107 4.676871 5.785480 6.911826 7.200764 3.736343 6.102387 3.086853 2.554694 3.794823 3.789891 4.380538 3.847612 0.000000 3.850340 7.198975 9.121876 2.195541 6.606540 3.509388 5.566293 4.188654 4.545854 6.221922 2.716366 2.780895 1.106733 8.010451 6.968103 6.519703 5.818646 6.999405 8.360004 8.779799 4.608471 7.292143 2.452335 3.063511 3.740839 2.547147 3.790242 3.153208 1.790866 0.000000 2.300798 6.706305 8.832832 2.212032 5.013019 2.809975 4.196723 2.892404 4.083021 5.106150 3.487541 2.823709 1.100777 6.462693 5.421313 4.779227 5.082855 6.450294 8.011260 8.478126 4.561803 6.119132 3.724461 3.796375 4.379190 3.155012 3.847069 2.645777 1.792456 1.791504 0.000000 5.131024 6.807764 8.415085 7.384730 2.182287 6.033379 3.524398 4.774854 6.235604 3.967894 8.603672 7.684421 7.726428 1.105439 2.687230 2.697854 5.376071 6.221718 7.922352 8.687339 7.299231 3.510212 9.517403 8.747825 8.715617 8.726796 7.753431 7.083104 7.825927 8.763013 7.128332 0.000000 4.971210 5.648072 7.020585 6.690016 2.216299 5.228883 2.854705 4.221788 5.141635 2.815590 7.714341 7.004779 7.353549 1.104924 2.743695 3.484362 4.125735 4.811809 6.703682 7.689566 6.136622 2.213376 8.702462 7.869284 7.635110 8.101822 6.864122 6.596050 7.464249 8.403882 6.975940 1.783637 0.000000 4.982933 5.180087 6.853349 6.721649 2.217988 5.255453 2.865433 4.238586 5.168514 2.823716 7.753742 7.352313 7.063888 1.104963 3.484605 2.737004 4.141446 4.819463 6.263092 6.938906 6.166536 2.203383 8.743869 7.702641 7.883074 8.409102 7.442803 6.966664 6.948732 8.158673 6.648447 1.783461 1.794213 0.000000 3.719572 6.891718 8.411112 5.759159 2.201263 4.646314 2.820580 3.511171 5.102698 3.594774 6.986829 5.540222 6.495699 2.718337 1.104794 3.536828 4.692166 5.811853 8.108818 9.192009 6.106136 3.751200 7.794284 7.473238 6.906089 6.568162 5.369247 4.905986 6.968032 7.388628 5.996193 3.031450 2.505036 3.757417 0.000000 4.006065 7.859804 9.587788 6.609184 2.201747 5.581015 3.527807 4.211682 6.230587 4.561034 8.005700 6.449599 6.970749 2.701797 1.105814 2.793197 5.832348 7.020320 9.125105 10.021091 7.299569 4.624954 8.748327 8.431542 8.130487 7.399051 6.536511 5.625448 7.398089 7.854916 6.234347 2.424713 3.057179 3.723238 1.790889 0.000000 2.500397 7.405961 9.228660 5.051023 2.262035 4.253875 2.876134 2.969118 5.154555 4.138962 6.487718 4.726070 5.467942 3.502302 1.105729 2.934717 5.136688 6.506085 8.741955 9.670809 6.163204 4.612575 7.139308 7.036792 6.645145 5.641098 4.868110 3.858819 6.055890 6.272572 4.765155 3.726083 3.785821 4.410588 1.771134 1.782577 0.000000 4.032500 7.357388 9.382716 6.647804 2.201886 5.605093 3.527743 4.228889 6.243690 4.546978 8.048362 6.977811 6.526901 2.690112 2.804615 1.105783 5.825438 7.000911 8.636908 9.176402 7.315747 4.594218 8.798197 8.194751 8.447737 7.872878 7.380287 6.233707 6.637051 7.476423 5.704069 2.423524 3.718818 3.026170 3.796010 2.560750 3.253714 0.000000 3.720718 5.877522 8.022677 5.792249 2.201841 4.662829 2.808259 3.512343 5.111062 3.569279 7.032336 6.499253 5.602416 2.733542 3.537840 1.104640 4.674942 5.779619 7.151174 7.549760 6.119628 3.708807 7.847301 6.974111 7.496424 7.402705 6.954990 5.986709 5.457539 6.631259 4.958448 3.068256 3.764779 2.514544 4.373891 3.795721 3.950713 1.791977 0.000000 2.531921 6.840914 9.027172 5.113289 2.264697 4.302422 2.891774 3.003544 5.195091 4.147564 6.558369 5.496883 4.818609 3.504301 2.924057 1.106677 5.155957 6.514958 8.206747 8.722710 6.208388 4.605869 7.215330 6.734295 7.087072 6.310730 6.066866 4.778319 4.982831 5.730469 3.946722 3.728465 4.411635 3.789015 3.949042 3.217763 2.849926 1.780137 1.771466 0.000000 6.238721 2.122154 2.591644 5.173650 5.962039 4.128322 4.610922 4.857673 2.739464 3.403928 4.903254 6.074495 6.283534 6.069910 6.784487 6.991675 2.185808 1.104343 2.648544 4.060586 2.529394 3.691858 5.948843 4.617798 4.406825 6.919125 5.677057 6.608474 6.054388 7.103912 6.806091 7.162130 5.663387 5.854072 6.404984 7.763674 7.100277 7.936375 6.760302 7.341405 0.000000 6.255023 2.122827 2.768607 6.003984 5.119713 4.637982 4.094277 4.855562 3.438057 2.690815 6.135818 6.857432 6.980405 4.819148 6.059550 6.199924 2.182099 1.104321 2.748036 4.128237 3.748850 2.440099 7.233136 5.889902 5.777734 7.838950 6.520590 7.136006 6.740844 7.947210 7.256400 5.860011 4.341273 4.495346 5.673990 6.892496 6.631223 7.003950 5.920617 6.792900 1.790862 0.000000 0.986541 6.791905 8.869748 3.856344 2.476975 3.250508 2.518585 1.986880 4.402266 3.915854 5.383904 3.882576 3.875461 4.026912 2.488457 2.457176 4.689160 6.174948 8.186462 8.913837 5.367947 4.652715 5.976351 5.815079 5.816224 4.723762 4.401920 3.064562 4.392325 4.716671 3.053775 4.459722 4.584425 4.574150 3.285006 3.194084 1.853724 3.187008 3.227305 1.807087 6.790709 6.562943 0.000000 8.361188 2.641031 3.196743 7.786403 7.529848 6.745599 6.600189 7.122634 5.665436 5.493081 7.645996 9.174291 8.068538 7.257246 8.950609 7.807436 4.937407 4.085093 2.160897 1.103436 5.639259 5.329125 8.587470 6.819506 7.732207 9.946638 9.246991 9.549956 7.268423 8.941659 8.451825 8.159146 7.335408 6.380341 9.005916 9.662921 9.460315 8.612473 6.969304 8.288475 4.604308 4.295692 8.695062 0.000000 8.271386 2.675838 3.168172 7.104119 8.061650 6.348390 6.873674 7.057642 5.234162 5.835986 6.652549 8.543597 7.397192 8.090059 9.391945 8.371946 4.914092 4.100469 2.158570 1.103940 4.891771 5.976974 7.489988 5.715612 6.739361 9.176584 8.622836 9.093528 6.559591 8.125240 7.984319 9.083856 8.148095 7.352364 9.429437 10.235318 9.724416 9.307913 7.618137 8.658330 4.274835 4.677348 8.788042 1.777297 0.000000 9.545127 3.335905 2.629445 8.545855 8.892538 7.633174 7.818695 8.240531 6.387669 6.597015 8.104200 9.894972 8.996917 8.629213 10.207901 9.344594 5.771077 4.605408 2.150599 1.099470 6.087595 6.471157 8.994894 7.248425 8.021130 10.601462 9.836113 10.423669 8.226047 9.772895 9.542399 9.584092 8.538470 7.838916 10.122177 10.994433 10.685985 10.193159 8.587131 9.797931 4.727005 4.814062 9.985253 1.804046 1.801654 0.000000 C17H26O3 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 0 252.18009999999987 AuxInfo=1/0/N:20,11,12,13,14,15,16,9,10,18,19,17,6,7,8,4,5,3,1,2/E:(2,3,4,5,6,7)(8,9)(13,14)(16,17)/CRV:8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:46OOO1CCC3C3C3C3C3CCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s6;s7;s4;s4;s4;s5;s5;s5;s9s10;s2s17;s2s3;s19;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s1;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3699450 0.2123150 0.1509836 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= 13125 LenP2D= 41009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.92D-04 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= 245 246 247 247 247 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -887.411023214457 -887.461818295290 -0.050795080832 -887.743625790363 -0.281807495073 -886.202870154680 1.540755635682 -887.751141337810 -1.548271183130 -887.915317629424 -0.164176291613 -887.917784509692 -0.002466880268 -887.919824838303 -0.002040328611 -887.920041259567 -0.000216421264 -887.920061652054 -0.000020392487 -887.920061445928 0.000000206127 -887.920063751934 -0.000002306007 -887.920062924447 0.000000827487 -887.920064341688 -0.000001417241 -887.920064423048 -0.000000081360 -887.920064426038 -0.000000002990 -887.920064426183 -0.000000000146 -887.920064426241 -0.000000000058 -887.920064426255 -0.000000000015 -887.920064426 19 8.833774743194e+02 -5.283490940319e+03 1.904637211683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212602 IEndB= 212602 NGot= 402653184 MDV= 402520979 LenX= 402520979 LenY= 402457034 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= 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= 402652468 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= 780000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.64D+02 1.15D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.10D+02 2.73D+00. 138 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 2.92D-01 4.53D-02. 138 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 7.91D-05 1.02D-03. 69 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 6.48D-09 6.14D-06. 5 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 7.85D-13 9.38D-08. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.35D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 629 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.530 2.099 212.136 -7.981 1.150 150.859 406.389 -3.156 345.324 -43.444 4.185 258.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6240.700S 2017-06-14T20:07:42.000+02:00 -18.79601 -18.79018 -18.75366 -10.02293 -9.96511 -9.95059 -9.93820 -9.91619 -9.91406 -9.90961 -9.90661 -9.90368 -9.90236 -9.89983 -9.89868 -9.89825 -9.89365 -9.87671 -9.86761 -9.86756 -0.99652 -0.97040 -0.91960 -0.78516 -0.75505 -0.73170 -0.70109 -0.67365 -0.66322 -0.63266 -0.62818 -0.62078 -0.60420 -0.60161 -0.56484 -0.54422 -0.51654 -0.50087 -0.47911 -0.47327 -0.44400 -0.43495 -0.42505 -0.41593 -0.40732 -0.40568 -0.39724 -0.39532 -0.38076 -0.37979 -0.37622 -0.37289 -0.36213 -0.35783 -0.34711 -0.34549 -0.34399 -0.33311 -0.33199 -0.32393 -0.32021 -0.31966 -0.31514 -0.30911 -0.30529 -0.30183 -0.29835 -0.29046 -0.28419 -0.27822 -0.27189 -0.26214 -0.24994 -0.22143 -0.21668 -0.19217 -0.03995 -0.03715 -0.03106 0.03098 0.05845 0.07702 0.09154 0.09367 0.09801 0.09993 0.10472 0.11237 0.11522 0.11863 0.12369 0.12893 0.13240 0.13691 0.13959 0.14259 0.14571 0.15218 0.15449 0.16026 0.16280 0.16756 0.16968 0.17168 0.17327 0.18017 0.18343 0.18564 0.18932 0.19519 0.19742 0.20330 0.21096 0.21964 0.22044 0.22365 0.22504 0.23621 0.24493 0.24920 0.25353 0.25801 0.26506 0.26985 0.27350 0.27922 0.28063 0.28492 0.28966 0.29326 0.30187 0.30472 0.31110 0.32183 0.33675 0.33763 0.34310 0.34518 0.34969 0.35578 0.36777 0.37164 0.38017 0.38417 0.38966 0.39156 0.40085 0.40468 0.40911 0.41567 0.42509 0.43303 0.45107 0.45631 0.45988 0.46704 0.47355 0.48141 0.49349 0.50596 0.51303 0.52635 0.53515 0.55301 0.56103 0.57686 0.59084 0.59202 0.59899 0.62584 0.63675 0.63888 0.65106 0.66842 0.67012 0.69643 0.70983 0.72070 0.76608 0.77957 0.79520 0.83066 0.83652 0.85858 0.86265 0.88459 0.88936 0.89584 0.91756 0.91973 0.95036 0.97443 0.97648 0.99739 1.00083 1.01565 1.03604 1.04527 1.05649 1.06647 1.07489 1.07520 1.09402 1.09814 1.09979 1.11407 1.11707 1.12697 1.13489 1.14621 1.16040 1.16830 1.17084 1.18174 1.18902 1.20200 1.21070 1.23690 1.24015 1.25211 1.26901 1.28097 1.30275 1.32457 1.37539 1.37755 1.39449 1.49631 1.51835 1.63630 1.70851 1.77500 22.34650 22.37003 22.54534 22.57667 22.59450 22.60895 22.61686 22.62451 22.63999 22.65030 22.65557 22.65973 22.70287 22.71997 22.74537 22.74944 22.83605 41.50479 41.52593 41.54934 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 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 H H H H H H H H -0.427786 -0.259523 -0.257680 0.154763 0.079173 0.345883 0.392463 -0.097284 -0.582125 -0.609131 -0.751894 -0.731244 -0.729589 -0.751139 -0.696786 -0.696216 0.510089 -0.481026 0.293607 -0.747178 0.263589 0.258725 0.220212 0.216908 0.215665 0.201935 0.209736 0.262777 0.211197 0.201830 0.261136 0.220739 0.223354 0.223848 0.234707 0.216184 0.205436 0.217577 0.237595 0.202404 0.234893 0.228257 0.336968 0.246376 0.247396 0.243175 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 C C C C C C C C C C C C C C C C C -0.090818 -0.259523 -0.257680 0.154763 0.079173 0.345883 0.392463 -0.097284 -0.318537 -0.350406 -0.099108 -0.056795 -0.055426 -0.083199 -0.040458 -0.038640 0.510089 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142.4490 144.4693 149.9004 177.9553 187.6698 201.7372 217.4226 226.3900 245.0359 261.4500 273.6468 288.5161 302.5478 309.2463 334.5651 336.3344 344.2877 349.7074 376.8525 390.1857 393.9342 403.6238 422.3573 431.4292 450.5506 490.6768 513.9160 546.1121 565.8387 602.2515 608.9946 622.6616 633.0346 745.1983 768.0531 784.8736 803.1774 828.8761 879.7476 897.4921 905.9212 914.1958 916.2689 923.1250 928.5144 929.9093 948.8708 949.3168 965.5201 972.6505 991.5245 1022.5800 1024.5342 1026.4432 1031.6458 1040.3291 1107.2404 1144.4046 1190.0786 1195.6333 1199.1072 1200.2295 1204.1795 1206.9793 1218.9796 1234.1287 1253.4318 1285.1353 1306.8377 1349.2082 1369.5699 1371.3750 1377.1980 1379.8495 1382.4183 1388.3812 1397.5715 1412.7877 1432.4637 1441.4094 1452.8431 1454.1782 1455.6854 1457.3203 1466.8379 1471.3754 1473.7700 1474.8236 1476.8026 1478.3153 1488.1827 1491.0210 1492.4035 1502.2195 1507.3688 1597.8316 1614.8336 1643.2621 2971.1927 2972.6975 2975.6628 2976.0730 2979.9804 2980.9347 3007.5184 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