Gaussian 09 GINC-KIMIK2073 CBGUSER 000287607 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:20,19,17,16,10,14,8,13,11,12,9,7,5,6,18,15,3,4,2,1/CRV:3.3,4.3,6.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:38OO1OO1C3CC3CC3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s7s8;s8;s5s10;s6;s7;s9;s1s2s6;s13;s14s16;s3s4s12;s1;s19;s6;s8;s8;s10;s10;s11;s12;s12;s13;s14;s16;s17;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2071.inp" -scrdir="/scratch/" chk=000287607.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 000287607 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 16 16 16 16 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 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 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 (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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 10 10 10 11 12 12 12 13 13 14 14 16 16 17 19 19 19 20 20 20 15 19 15 18 38 18 6 7 11 12 15 21 9 13 9 10 22 23 14 11 24 25 26 18 27 28 16 29 17 30 17 31 32 20 33 34 35 36 37 1.3664 1.466 1.2093 1.3776 0.9948 1.2075 1.514 1.4761 1.3463 1.5354 1.5257 1.133 1.4151 1.4028 1.5047 1.5361 1.1079 1.1121 1.4003 1.4968 1.1133 1.1081 1.0919 1.4978 1.1183 1.1162 1.3964 1.094 1.3976 1.0884 1.3976 1.0884 1.0886 1.5134 1.1055 1.104 1.096 1.1004 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 18 6 6 7 5 5 5 12 12 15 5 5 9 9 9 9 10 10 22 7 7 8 8 8 8 11 11 24 5 5 10 6 6 6 18 18 27 7 7 16 9 9 17 1 1 2 13 13 17 14 14 16 3 3 4 1 1 1 20 20 33 19 19 19 35 35 36 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 38 7 11 11 12 15 21 15 21 21 9 13 13 10 22 23 22 23 23 8 14 14 11 24 25 24 25 25 10 26 26 18 27 28 27 28 28 16 29 29 17 30 30 2 6 6 17 31 31 16 32 32 4 12 12 20 33 34 33 34 34 35 36 37 36 37 37 118.3479 112.7189 118.3497 121.1033 120.5369 110.3917 109.8333 109.9974 109.7538 109.1568 107.6597 118.6271 122.2694 119.0945 112.2434 110.9869 108.3635 109.5311 109.755 105.7445 120.0173 119.8696 120.0976 112.0521 109.8992 109.7286 108.5377 110.6708 105.7514 121.9182 122.0908 115.977 112.1891 110.784 110.1303 110.0921 109.0227 104.3209 120.6969 119.702 119.6007 120.3309 120.0308 119.638 123.1738 108.4964 128.3271 119.9828 119.8742 120.1429 120.0211 119.9078 120.071 119.8228 109.3637 130.8083 109.636 100.5751 108.5022 113.3916 112.8892 111.0494 111.5842 111.2973 111.4358 107.5631 107.7623 106.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 15 38 38 7 7 7 11 11 11 6 6 11 11 6 6 7 7 5 5 5 15 15 15 21 21 21 5 5 12 12 21 21 5 5 13 13 5 5 9 9 10 10 22 22 23 23 9 9 9 22 22 22 23 23 23 7 7 8 8 8 8 24 24 25 25 6 6 27 27 28 28 7 7 29 29 9 9 30 30 13 13 31 31 1 1 1 33 33 33 34 34 34 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 15 15 19 19 19 18 18 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 9 9 9 9 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 2 6 20 33 34 4 12 12 15 21 12 15 21 9 13 9 13 10 26 10 26 18 27 28 18 27 28 18 27 28 1 2 1 2 1 2 8 14 8 14 16 29 16 29 7 14 7 14 7 14 11 24 25 11 24 25 11 24 25 17 30 17 30 5 26 5 26 5 26 3 4 3 4 3 4 17 31 17 31 16 32 16 32 14 32 14 32 35 36 37 35 36 37 35 36 37 1.8964 -178.6594 77.1272 -163.1753 -46.5747 0.4706 179.7248 -106.2009 132.6419 14.3189 72.6501 -48.507 -166.83 163.5966 -17.5044 -15.2611 163.6378 -178.9482 2.4672 -0.1222 -178.7068 154.9903 -81.5305 33.3612 -83.8052 39.674 154.5657 33.9684 157.4476 -87.6607 -98.3796 81.0274 140.0805 -40.5125 21.3791 -159.2139 -1.6988 179.7356 179.3667 0.801 -179.5069 0.261 -0.6129 179.155 30.8528 -150.5849 153.7917 -27.646 -90.5148 88.0476 -43.1859 77.5736 -166.5447 -166.9414 -46.1819 69.6998 77.3804 -161.86 -45.9783 -0.4873 179.6956 -179.0518 1.1311 29.7979 -151.536 -91.7469 86.9193 152.6246 -28.7092 171.4153 -9.4395 47.5491 -133.3058 -66.3239 112.8213 0.1045 -179.9948 -179.6637 0.2371 -0.0272 -179.8746 179.7906 -0.0567 0.2213 -179.9316 -179.6792 0.1679 169.272 -70.5614 48.7562 57.7635 177.9301 -62.7523 -69.639 50.5277 169.8452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10933 LenP2D= 35079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.02D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00297 0.00366 0.00498 0.00594 0.00668 0.00829 0.01204 0.01406 0.01482 0.01610 0.01885 0.01985 0.02002 0.02088 0.02101 0.02115 0.02123 0.02127 0.02149 0.02193 0.03703 0.03784 0.04238 0.04335 0.04545 0.04792 0.05163 0.05191 0.05327 0.05550 0.05645 0.05676 0.05835 0.06063 0.06722 0.08768 0.09123 0.09285 0.09459 0.11608 0.11686 0.13101 0.13754 0.15034 0.15606 0.15976 0.15999 0.16002 0.16006 0.16021 0.16039 0.16076 0.16525 0.18364 0.19998 0.21651 0.21883 0.22080 0.22199 0.22711 0.24297 0.24547 0.24789 0.25119 0.25332 0.26135 0.26672 0.27825 0.29074 0.29845 0.30632 0.30804 0.30947 0.30990 0.31569 0.31752 0.31966 0.32256 0.32342 0.32694 0.32804 0.32824 0.33043 0.33114 0.33261 0.33679 0.33902 0.34135 0.34394 0.34646 0.34975 0.34998 0.35067 0.36830 0.38502 0.40954 0.43217 0.44925 0.45928 0.46021 0.47379 0.48562 0.49794 0.52151 0.54813 0.86823 1.00917 RFO step: Lambda=-4.23216433D-08. 1 2 0.00106641 0.00000077 0.00000058 0.00000006 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 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 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 2.62459 2.83183 2.36831 2.64773 1.88189 2.36421 2.91299 2.81450 2.58761 2.91584 2.90069 2.08221 2.70764 2.68540 2.87715 2.91931 2.08858 2.09972 2.66623 2.86695 2.10154 2.08929 2.07298 2.86485 2.08784 2.08825 2.66819 2.06838 2.67371 2.07311 2.66927 2.07043 2.07062 2.89267 2.08186 2.08656 2.09002 2.08351 2.08498 2.03672 1.90586 2.09089 2.10501 2.08702 1.95403 1.91650 1.91199 1.91303 1.89652 1.86975 2.07058 2.13921 2.07328 1.94002 1.92922 1.90207 1.93332 1.89204 1.86499 2.07289 2.08877 2.12103 1.92458 1.91968 1.92524 1.90978 1.92516 1.85832 2.12276 2.09897 2.06065 1.95994 1.93659 1.92719 1.87654 1.89551 1.86468 2.11082 2.09336 2.07815 2.11275 2.07916 2.09127 2.16395 1.93345 2.18533 2.09560 2.09010 2.09745 2.08502 2.09745 2.10068 2.12947 1.93602 2.21768 1.92454 1.80744 1.89221 1.96108 1.94728 1.92532 1.91415 1.93315 1.93556 1.89189 1.89219 1.89586 0.03435 -3.13828 1.51116 -2.67041 -0.62536 0.01461 -3.13311 -2.33879 1.81524 -0.23364 0.82781 -1.30135 2.93296 2.83737 -0.32108 -0.32897 2.79577 -3.13318 0.05229 0.03337 -3.06435 2.97152 -1.21098 0.85317 -1.18052 0.92016 2.98432 0.85741 2.95809 -1.26094 -1.49791 1.61218 2.63186 -0.54123 0.57714 -2.59595 -0.03426 3.14057 3.12354 0.01518 -3.14053 -0.04393 -0.01582 3.08079 0.63570 -2.53976 2.79009 -0.38537 -1.44848 1.65924 -0.86972 1.23807 -3.00040 -3.02176 -0.91397 1.13074 1.22044 -2.95496 -0.91025 -0.00330 3.13692 -3.11072 0.02950 0.57216 -2.61238 -1.54155 1.55710 2.70289 -0.48165 -3.11587 0.01922 1.03222 -2.11588 -0.97948 2.15561 0.00439 3.13689 -3.09261 0.03990 -0.00829 -3.14144 3.13468 0.00154 0.00777 3.14090 -3.12470 0.00843 3.06988 -1.12585 0.98054 1.06326 -3.13247 -1.02607 -1.10951 0.97794 3.08433 0.00008 -0.00002 -0.00006 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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0.00003 -0.00010 0.00006 -0.00003 0.00011 0.00004 -0.00005 0.00009 0.00019 0.00010 0.00021 0.00011 -0.00010 -0.00006 -0.00012 -0.00008 -0.00043 -0.00042 -0.00036 -0.00043 -0.00042 -0.00036 -0.00048 -0.00047 -0.00041 0.00047 0.00046 0.00037 0.00036 0.00037 0.00036 -0.00009 -0.00019 0.00000 -0.00010 0.00011 0.00005 0.00001 -0.00005 -0.00009 0.00001 -0.00001 0.00009 0.00001 0.00011 0.00020 0.00027 0.00024 0.00006 0.00013 0.00010 0.00011 0.00017 0.00015 0.00008 0.00012 -0.00003 0.00001 -0.00010 -0.00013 -0.00013 -0.00017 -0.00016 -0.00020 -0.00082 -0.00096 -0.00088 -0.00101 -0.00087 -0.00100 0.00009 0.00004 0.00015 0.00011 0.00002 0.00001 -0.00002 -0.00003 -0.00011 -0.00010 -0.00006 -0.00005 0.00079 0.00067 0.00080 0.00069 0.00056 0.00069 0.00082 0.00070 0.00082 0.00014 -0.00005 -0.00006 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00013 0.00007 0.00000 -0.00001 0.00001 -0.00003 0.00005 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 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0.00005 -0.00005 0.00005 0.00001 0.00000 -0.00004 0.00006 0.00015 0.00009 0.00018 0.00016 0.00025 -0.00009 -0.00004 -0.00003 -0.00017 -0.00012 -0.00011 -0.00016 -0.00011 -0.00010 0.00002 0.00007 -0.00008 -0.00002 0.00009 0.00003 0.00011 0.00004 0.00002 -0.00004 -0.00225 -0.00241 -0.00250 -0.00265 -0.00244 -0.00260 0.00008 0.00003 0.00012 0.00007 0.00006 0.00005 0.00001 -0.00001 -0.00011 -0.00010 -0.00006 -0.00004 0.00098 0.00083 0.00094 0.00086 0.00071 0.00082 0.00098 0.00083 0.00094 2.62473 2.83178 2.36825 2.64774 1.88188 2.36419 2.91300 2.81449 2.58762 2.91571 2.90077 2.08221 2.70763 2.68541 2.87712 2.91936 2.08858 2.09971 2.66625 2.86696 2.10153 2.08928 2.07298 2.86487 2.08781 2.08828 2.66818 2.06837 2.67370 2.07311 2.66928 2.07044 2.07063 2.89265 2.08188 2.08655 2.09002 2.08352 2.08497 2.03675 1.90583 2.09092 2.10496 2.08704 1.95413 1.91631 1.91201 1.91310 1.89654 1.86973 2.07057 2.13920 2.07330 1.94003 1.92929 1.90204 1.93330 1.89197 1.86502 2.07288 2.08877 2.12104 1.92451 1.91966 1.92522 1.90987 1.92515 1.85835 2.12276 2.09894 2.06068 1.95989 1.93680 1.92711 1.87656 1.89543 1.86465 2.11080 2.09334 2.07818 2.11274 2.07916 2.09129 2.16389 1.93338 2.18547 2.09561 2.09010 2.09743 2.08502 2.09745 2.10068 2.12949 1.93599 2.21768 1.92458 1.80753 1.89224 1.96107 1.94719 1.92529 1.91412 1.93313 1.93563 1.89180 1.89220 1.89592 0.03388 -3.13871 1.51105 -2.67046 -0.62541 0.01449 -3.13337 -2.33922 1.81479 -0.23397 0.82751 -1.30167 2.93276 2.83751 -0.32099 -0.32897 2.79572 -3.13338 0.05216 0.03330 -3.06435 2.97185 -1.21051 0.85370 -1.18032 0.92051 2.98471 0.85764 2.95846 -1.26052 -1.49716 1.61297 2.63257 -0.54048 0.57780 -2.59525 -0.03426 3.14047 3.12359 0.01513 -3.14048 -0.04392 -0.01582 3.08074 0.63576 -2.53961 2.79018 -0.38519 -1.44832 1.65950 -0.86981 1.23803 -3.00043 -3.02193 -0.91409 1.13063 1.22028 -2.95507 -0.91034 -0.00328 3.13699 -3.11080 0.02948 0.57226 -2.61235 -1.54144 1.55714 2.70292 -0.48169 -3.11812 0.01681 1.02972 -2.11853 -0.98192 2.15301 0.00447 3.13692 -3.09248 0.03997 -0.00823 -3.14139 3.13469 0.00153 0.00766 3.14080 -3.12475 0.00839 3.07086 -1.12502 0.98148 1.06412 -3.13176 -1.02526 -1.10853 0.97877 3.08527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000010 0.004544 0.001066 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.007593e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 10 10 10 11 12 12 12 13 13 14 14 16 16 17 19 19 19 20 20 20 15 19 15 18 38 18 6 7 11 12 15 21 9 13 9 10 22 23 14 11 24 25 26 18 27 28 16 29 17 30 17 31 32 20 33 34 35 36 37 1.3889 1.4985 1.2533 1.4011 0.9959 1.2511 1.5415 1.4894 1.3693 1.543 1.535 1.1019 1.4328 1.4211 1.5225 1.5448 1.1052 1.1111 1.4109 1.5171 1.1121 1.1056 1.097 1.516 1.1048 1.1051 1.4119 1.0945 1.4149 1.097 1.4125 1.0956 1.0957 1.5307 1.1017 1.1042 1.106 1.1025 1.1033 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 18 6 6 7 5 5 5 12 12 15 5 5 9 9 9 9 10 10 22 7 7 8 8 8 8 11 11 24 5 5 10 6 6 6 18 18 27 7 7 16 9 9 17 1 1 2 13 13 17 14 14 16 3 3 4 1 1 1 20 20 33 19 19 19 35 35 36 1 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 38 7 11 11 12 15 21 15 21 21 9 13 13 10 22 23 22 23 23 8 14 14 11 24 25 24 25 25 10 26 26 18 27 28 27 28 28 16 29 29 17 30 30 2 6 6 17 31 31 16 32 32 4 12 12 20 33 34 33 34 34 35 36 37 36 37 37 116.6954 109.1979 119.7989 120.6081 119.5776 111.9575 109.8071 109.5489 109.6087 108.6626 107.1289 118.6355 122.5676 118.79 111.155 110.536 108.9805 110.771 108.406 106.8559 118.7677 119.6777 121.5263 110.2703 109.9897 110.3079 109.4224 110.3034 106.4737 121.6254 120.2619 118.0668 112.2964 110.9583 110.4201 107.5177 108.6044 106.838 120.9411 119.9406 119.0689 121.0519 119.1268 119.8212 123.9851 110.7786 125.2101 120.069 119.7541 120.1749 119.4626 120.1753 120.3603 122.0094 110.9257 127.0639 110.2682 103.5586 108.4158 112.3614 111.5708 110.3128 109.6727 110.7611 110.8993 108.3975 108.4146 108.6248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 15 15 15 38 38 7 7 7 11 11 11 6 6 11 11 6 6 7 7 5 5 5 15 15 15 21 21 21 5 5 12 12 21 21 5 5 13 13 5 5 9 9 10 10 22 22 23 23 9 9 9 22 22 22 23 23 23 7 7 8 8 8 8 24 24 25 25 6 6 27 27 28 28 7 7 29 29 9 9 30 30 13 13 31 31 1 1 1 33 33 33 34 34 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 15 15 19 19 19 18 18 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 9 9 9 9 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 2 6 20 33 34 4 12 12 15 21 12 15 21 9 13 9 13 10 26 10 26 18 27 28 18 27 28 18 27 28 1 2 1 2 1 2 8 14 8 14 16 29 16 29 7 14 7 14 7 14 11 24 25 11 24 25 11 24 25 17 30 17 30 5 26 5 26 5 26 3 4 3 4 3 4 17 31 17 31 16 32 16 32 14 32 14 32 35 36 37 35 36 37 35 36 1.968 -179.8104 86.5829 -153.0032 -35.8308 0.8368 -179.5138 -134.0027 104.0054 -13.3867 47.4301 -74.5618 168.0461 162.5692 -18.3964 -18.8487 160.1857 -179.5179 2.9961 1.9117 -175.5742 170.2555 -69.3842 48.8833 -67.6391 52.7212 170.9887 49.126 169.4862 -72.2463 -85.8242 92.371 150.7946 -31.0102 33.0677 -148.7371 -1.9628 179.9412 178.9658 0.8697 -179.9394 -2.5169 -0.9064 176.5161 36.423 -145.5177 159.8604 -22.0803 -82.9918 95.0676 -49.8313 70.9362 -171.9104 -173.1341 -52.3666 64.7867 69.9259 -169.3066 -52.1533 -0.1891 179.7323 -178.2311 1.6903 32.7825 -149.6783 -88.324 89.2151 154.8643 -27.5965 -178.5265 1.101 59.1416 -121.2309 -56.1201 123.5074 0.2513 179.7308 -177.1934 2.2861 -0.4753 -179.9911 179.6039 0.0881 0.4453 179.9602 -179.032 0.4829 175.8911 -64.5066 56.1809 60.9206 -179.4772 -58.7897 -63.5704 56.0318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 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5.236733 5.005169 7.457720 7.241409 3.028799 4.420478 3.244889 2.190399 2.874371 1.112089 2.158814 5.156863 4.471219 3.938669 4.734041 5.219470 5.006450 6.617134 6.067986 7.454185 5.161273 2.491887 3.090069 0.000000 6.137972 5.431552 6.926491 7.265367 3.388453 4.669582 3.933937 2.189616 3.485271 1.105603 2.165193 4.880841 5.339739 4.674829 5.295630 6.180061 5.909443 6.385912 7.124645 8.348566 5.498792 2.571935 2.457802 1.776634 0.000000 4.268641 3.095048 4.852360 5.043735 2.142969 2.734061 3.476186 3.472131 3.975397 2.251902 1.096972 2.791550 4.663375 5.379084 3.134564 5.908898 6.211876 4.205974 5.245399 6.247904 3.782608 4.369825 3.644142 2.789945 2.464640 0.000000 4.064965 2.608861 2.631740 3.157686 2.897034 2.195688 4.328310 5.110213 5.255740 4.290269 2.863367 1.104835 5.122993 6.598101 2.714190 6.499096 7.139072 2.127739 5.105867 5.588446 3.085427 6.155711 4.965149 4.940610 4.520427 2.251551 0.000000 4.546144 3.930937 2.625553 3.182123 2.728358 2.189019 3.780874 4.635217 4.624544 4.362330 3.112786 1.105056 4.499527 5.830274 3.477475 5.738201 6.313074 2.142051 5.880257 6.369409 2.589703 5.717646 4.221184 5.232335 4.693374 3.053357 1.774576 0.000000 2.597094 4.420208 6.063791 4.508055 2.786407 2.711549 2.184037 4.724965 3.451915 4.919863 4.102297 4.122814 1.094538 3.909530 3.180383 2.166408 3.431605 4.735787 3.874135 4.750779 2.065073 5.571771 5.107693 5.090925 5.953620 4.829268 4.902886 4.418201 0.000000 6.904167 7.819982 9.172407 8.643254 4.680105 6.025722 3.449545 2.762141 2.168170 4.125323 4.924782 6.966724 3.912942 1.097043 6.926023 3.436475 2.179247 8.238610 8.039492 9.326670 6.014449 2.454432 3.251032 4.246160 4.849888 5.999764 7.385149 6.605350 5.006468 0.000000 4.870398 6.837224 8.306560 6.795748 4.724995 5.087621 3.453300 5.455201 3.933052 6.180327 5.883194 6.412999 2.174725 3.437868 5.624513 1.095627 2.179764 7.050831 5.851505 6.741230 4.406690 5.949709 5.895745 6.230862 7.247683 6.823071 7.221982 6.457725 2.487770 4.345843 0.000000 6.659312 8.233889 9.645212 8.582814 5.434902 6.368265 3.946048 4.740762 3.450015 5.891505 6.203138 7.559557 3.441903 2.181966 7.125062 2.181831 1.095727 8.528464 7.695634 8.824385 5.962460 4.786886 5.204636 5.912804 6.833338 7.286348 8.226823 7.348474 4.337192 2.511188 2.517059 0.000000 2.057518 3.759696 7.323775 5.439827 4.895847 4.433830 5.071159 7.141038 6.240251 6.572833 5.655078 5.717949 4.555014 6.846307 3.274575 5.371860 6.481807 5.991992 1.101673 2.199997 4.419172 7.875901 7.818375 6.231440 7.488830 5.873588 5.981247 6.594514 3.818714 7.830707 5.398957 7.255508 0.000000 2.123727 2.447113 6.548651 5.045926 4.586735 4.052301 5.251780 6.945935 6.398523 6.031819 4.996061 5.038910 5.200872 7.305621 2.576177 6.295724 7.274050 5.367514 1.104159 2.192055 4.445603 7.729742 7.568882 5.715350 6.763016 4.895105 4.986799 6.034069 4.566316 8.239333 6.580689 8.185715 1.810359 0.000000 3.442113 4.173053 7.240841 5.322077 6.530224 5.575204 7.071353 9.136831 8.373969 8.383460 7.208320 6.390716 6.619400 9.135575 4.202359 7.575055 8.793630 6.120091 2.169385 1.105989 5.579974 9.984958 9.662326 8.166230 9.150279 7.093595 6.539633 7.428142 5.694504 10.157183 7.524616 9.602564 2.546329 2.553140 0.000000 2.783587 2.913435 5.478692 3.676226 5.533117 4.333943 6.331349 8.325125 7.696100 7.540518 6.192293 4.856767 6.074209 8.632966 3.043672 7.238821 8.445991 4.428443 2.180654 1.102547 4.420585 9.278713 8.683392 7.536054 8.219393 5.948337 4.994894 5.919598 5.144183 9.667319 7.345390 9.365577 3.111325 2.520228 1.791236 0.000000 2.719566 4.056451 6.340163 4.152127 5.774491 4.665301 6.171089 8.478498 7.556996 7.970038 6.719757 5.523083 5.522737 8.244138 3.630465 6.448715 7.772869 5.123924 2.182985 1.103324 4.364386 9.394231 8.886432 7.930974 8.814591 6.758043 5.955678 6.455397 4.482375 9.318853 6.308467 8.566044 2.550266 3.108091 1.792059 1.791630 0.000000 5.854038 4.899128 0.995852 2.394811 5.794251 4.501508 6.890274 8.142664 7.996114 7.659804 6.236236 3.272013 7.159796 9.129615 4.913225 8.415607 9.324688 1.967869 6.718740 6.378438 4.584953 9.233026 7.762331 8.380455 7.908591 5.783216 3.540259 3.545650 6.599195 10.006708 8.819840 10.317972 7.668790 6.947190 7.298290 5.529304 6.364791 0.000000 0.4474782 0.2226501 0.1895589 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= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10932 LenP2D= 35019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.44D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.803209129265 -919.807953639711 -0.004744510446 -920.089510288929 -0.281556649218 -920.055816984225 0.033693304704 -920.207909884618 -0.152092900393 -920.223967929330 -0.016058044713 -920.224261370596 -0.000293441266 -920.224595314488 -0.000333943892 -920.224605829516 -0.000010515028 -920.224852704009 -0.000246874492 -920.224852094344 0.000000609665 -920.224853152198 -0.000001057854 -920.224853223486 -0.000000071288 -920.224853249476 -0.000000025990 -920.224853253839 -0.000000004362 -920.224853253951 -0.000000000112 -920.224853253977 -0.000000000025 -920.224853254 17 9.167440825560e+02 -5.246755381749e+03 1.860783861937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.66867742e-01 -8.01108949e-02 2.52216135e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 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 0.012761447 -0.010551848 -0.011516994 -0.040959689 0.034066120 0.043690283 -0.003702317 0.029936188 0.005528133 -0.007345816 -0.053265542 -0.045854213 0.002271753 -0.004211137 -0.012411236 -0.000925618 -0.003998804 -0.015135719 -0.005401600 0.002526527 0.005338976 0.003250335 0.006195708 0.007909233 0.006233003 -0.001944754 0.006168612 0.004152997 -0.001855150 0.011321044 -0.004201454 0.008093801 0.017646438 0.007532100 0.004003741 0.013286757 -0.006342008 -0.000772541 -0.008371822 0.001192286 0.000604093 0.002821914 0.039806137 -0.020712857 -0.039180716 0.000173944 -0.004531210 -0.009550291 0.010791450 -0.004571054 -0.004533198 0.004070401 0.039121485 0.032301840 0.003200865 -0.010604101 0.001713187 -0.008759597 0.006174044 -0.003729506 -0.009364940 0.011034499 0.016921816 0.000156983 0.000221512 -0.002063555 -0.002068634 0.000470517 0.000665644 0.000759952 0.000094288 0.000253277 -0.000498591 -0.000946929 -0.000868173 -0.004840499 -0.000017489 -0.002768881 0.002374203 -0.004014581 -0.006696223 -0.004898798 -0.002641088 -0.003916414 0.002351030 -0.002467932 -0.001162612 0.003638844 0.000869993 0.004272865 0.000546340 -0.002316447 -0.004174187 0.004318607 -0.002015967 -0.001627110 -0.007093478 -0.000473477 0.003004266 -0.002759316 -0.001591782 0.000345073 -0.004182402 -0.004613518 0.001315724 0.000014557 0.001232086 0.002350010 0.002520599 -0.002238878 -0.003213614 0.001226927 -0.004287516 -0.000080630 0.053265542 0.013327221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.242408698748 -920.242525327369 -0.000116628621 -920.242525942863 -0.000000615495 -920.242525942773 0.000000000090 -920.242526165915 -0.000000223141 -920.242526181416 -0.000000015501 -920.242526182329 -0.000000000914 -920.242526182483 -0.000000000154 -920.242526182514 -0.000000000031 -920.242526182506 0.000000000008 -920.242526183 10 9.157583806676e+02 -5.224600784833e+03 1.850380596360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813538 -18.803131 -18.771470 -18.758171 -10.042431 -10.026444 -9.953445 -9.929995 -9.923253 -9.920014 -9.913826 -9.912388 -9.904996 -9.904094 -9.903542 -9.902458 -9.901687 -9.901440 -9.899729 -9.888756 -1.020336 -1.004581 -0.940326 -0.927891 -0.792759 -0.758094 -0.733067 -0.698329 -0.694822 -0.668859 -0.656559 -0.632072 -0.586146 -0.568495 -0.552549 -0.544805 -0.527621 -0.490678 -0.475581 -0.466917 -0.455402 -0.438876 -0.428258 -0.424249 -0.417406 -0.412511 -0.409283 -0.399839 -0.385825 -0.383085 -0.380454 -0.369079 -0.362813 -0.353205 -0.344717 -0.344285 -0.337070 -0.336492 -0.330112 -0.323918 -0.319502 -0.314858 -0.311351 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0.00181 0.00412 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85926 0.95106 0.90141 1.15734 1.02865 1.22826 0.37287 0.19606 0.43972 1.13252 0.85915 0.97395 0.85856 1.10416 1.23904 1.03625 0.28979 0.42643 0.33267 1.13237 0.85936 0.95488 0.89145 1.19283 1.07671 1.17371 0.42626 0.30920 0.39627 1.13254 0.85916 0.97673 0.85818 1.08542 1.19583 1.09357 0.36178 0.36872 0.30180 1.17439 0.81380 0.74773 0.43601 0.84478 0.82980 0.90516 -0.07129 0.08919 -0.12966 1.17424 0.81394 0.71629 0.69431 0.86458 0.86055 0.93138 0.04737 0.05303 0.16857 1.17435 0.81376 0.74879 0.51261 0.88614 0.84440 0.87367 -0.05817 0.05927 0.01376 1.17425 0.81418 0.72110 0.67609 0.88501 0.90936 0.88394 0.15801 0.22278 0.15722 1.17439 0.81379 0.75445 0.41599 0.89771 0.83211 0.84868 -0.13961 0.06146 -0.01168 1.17426 0.81424 0.72187 0.65429 0.85721 0.92447 0.89361 0.06551 0.21823 0.15303 1.17440 0.81399 0.74664 0.58029 0.87836 0.80883 0.90066 0.18026 0.22275 0.03600 1.17422 0.81412 0.72486 0.67533 0.91453 0.88178 0.89796 0.18905 0.11958 0.15910 1.17437 0.81396 0.75163 0.56770 0.92160 0.83277 0.86229 0.14611 0.14168 0.17377 1.17438 0.81401 0.75025 0.56053 0.90685 0.83761 0.87291 0.17961 0.16157 0.18113 1.17466 0.81385 0.80444 0.26532 0.86993 0.80222 0.75233 0.06398 0.05306 0.13143 1.17440 0.81411 0.75213 0.53889 0.89121 0.84293 0.87405 0.01188 0.19375 0.18149 1.17442 0.81414 0.75506 0.52690 0.90620 0.83792 0.85882 0.11402 0.17748 0.07193 1.17471 0.81389 0.80983 0.24691 0.78003 0.78269 0.84914 0.16235 0.05420 0.14683 1.17445 0.81419 0.75122 0.60775 0.77614 0.84270 0.95308 0.07473 0.13805 0.13232 1.17423 0.81440 0.72804 0.67487 0.88861 0.93567 0.89466 0.15845 0.22528 0.16319 0.51027 0.21921 0.51405 0.25890 0.50928 0.26678 0.50701 0.26533 0.51293 0.27183 0.51571 0.24626 0.50296 0.22292 0.50441 0.22163 0.51517 0.22663 0.51661 0.24917 0.51636 0.25665 0.51622 0.25718 0.51613 0.26089 0.51047 0.25578 0.50713 0.28100 0.50791 0.23795 0.50839 0.26166 0.47281 0.14839 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 O O O O 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 -0.267031 -0.252528 -0.413034 -0.233725 0.360096 -0.324255 0.131426 -0.601943 0.352701 -0.476728 -0.342186 -0.550538 -0.385876 -0.438842 0.268769 -0.274845 -0.236887 0.179419 -0.264634 -0.657404 0.270524 0.227053 0.223938 0.227667 0.215241 0.238033 0.274121 0.273959 0.258197 0.234215 0.226989 0.226600 0.222988 0.233753 0.211876 0.254137 0.229956 0.378797 0.00000 4.38425915e-01 -1.00165957e-01 2.06635618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1144 -0.2546 0.5252 1.2580 -112.5132 -106.9065 -113.6583 1.8070 6.7110 0.0350 -1.4872 4.1195 -2.6323 1.8070 6.7110 0.0350 50.0020 46.5731 5.7906 -24.5293 -10.6562 -8.3163 24.6629 30.2534 -39.9416 21.1920 -4205.7879 -2208.7905 -1507.1004 313.2864 -455.5409 312.9472 -51.3795 -574.5313 6.7224 -897.6345 -970.3689 -525.0762 -30.9952 -126.8987 70.1859 0 -920.2425262 4.65E-9 2.002E-5 -1.1056887,3.0627119,-1.9570232,1.343424,4.9894282,0.0260384 C01 [X(C16H18O4)] 0.4384259 -0.100166 0.2066356 @ -0.000016079 -0.000071355 -0.000025328 0.000031579 -0.000033667 -0.000043927 -0.000004551 0.000023672 0.000007639 0.000013464 0.000008883 0.000009432 0.000006283 -0.000012366 0.000001559 0.000008729 0.000051338 -0.000025994 0.000007637 0.000000685 0.000002149 0.000020205 -0.000022319 -0.000021228 -0.000015416 0.000020300 0.000002979 -0.000027144 -0.000006180 0.000022706 0.000007980 0.000005144 -0.000006545 0.000024221 -0.000028340 0.000002390 -0.000004237 -0.000005141 -0.000002545 0.000014559 -0.000005552 -0.000003486 -0.000050504 0.000097108 0.000092418 -0.000005353 0.000006739 0.000000116 0.000003774 0.000000270 0.000006766 -0.000016051 -0.000034326 -0.000012548 0.000033145 0.000020364 -0.000006350 0.000026339 -0.000001761 -0.000009216 -0.000006680 -0.000005446 0.000002771 -0.000003743 0.000004458 0.000004153 -0.000008443 0.000000717 -0.000002245 0.000004318 0.000003866 0.000002776 0.000002663 0.000001299 -0.000003721 -0.000004379 0.000001713 -0.000002293 -0.000005536 0.000008378 0.000000927 -0.000001592 -0.000001846 -0.000000150 -0.000005005 -0.000001364 0.000001350 -0.000003021 0.000001246 0.000001310 0.000002447 0.000002268 -0.000002585 -0.000001298 -0.000001691 0.000000744 0.000001011 -0.000008338 -0.000004334 -0.000010347 -0.000011280 -0.000003780 -0.000008547 0.000006420 0.000010456 -0.000002459 0.000002000 0.000000578 -0.000007770 -0.000010881 0.000003310 -0.000000199 -0.000005017 -0.000000250 256.16879999999986 AuxInfo=1/0/N:20,19,17,16,10,14,8,13,11,12,9,7,5,6,18,15,3,4,2,1/CRV:3.3,4.3,6.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:38OO1OO1C3CC3CC3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s7s8;s8;s5s10;s6;s7;s9;s1s2s6;s13;s14s16;s3s4s12;s1;s19;s6;s8;s8;s10;s10;s11;s12;s12;s13;s14;s16;s17;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000287607 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:20,19,17,16,10,14,8,13,11,12,9,7,5,6,18,15,3,4,2,1/CRV:3.3,4.3,6.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:38OO1OO1C3CC3CC3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s7s8;s8;s5s10;s6;s7;s9;s1s2s6;s13;s14s16;s3s4s12;s1;s19;s6;s8;s8;s10;s10;s11;s12;s12;s13;s14;s16;s17;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3100.inp" -scrdir="/scratch/" chk=000287607-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 000287607 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 16 16 16 16 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 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 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 (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| 0.000168 0.000049 0.118170 0.027889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.047144e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1538.2192542160 236 552 236 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 256.16879999999986 AuxInfo=1/0/N:20,19,17,16,10,14,8,13,11,12,9,7,5,6,18,15,3,4,2,1/CRV:3.3,4.3,6.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:38OO1OO1C3CC3CC3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s7s8;s8;s5s10;s6;s7;s9;s1s2s6;s13;s14s16;s3s4s12;s1;s19;s6;s8;s8;s10;s10;s11;s12;s12;s13;s14;s16;s17;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333571 0.000000 5.407057 4.346567 0.000000 3.671218 3.469498 2.320918 0.000000 3.165115 3.317028 4.952849 4.406473 0.000000 2.407851 2.478945 3.775700 2.887642 1.541489 0.000000 3.656336 4.536503 6.106409 5.307915 1.489367 2.622265 0.000000 5.805860 5.924979 7.208025 7.131986 2.879797 4.381108 2.543779 0.000000 5.003760 5.702624 7.148137 6.624224 2.513279 3.903407 1.432823 1.522525 0.000000 5.259338 4.904533 6.706428 6.711757 2.520971 3.944279 2.900308 1.544833 2.530269 0.000000 4.074529 3.535713 5.308995 5.228941 1.369307 2.529949 2.471137 2.512393 2.880713 1.517123 0.000000 3.684231 2.883193 2.403897 2.479872 2.556514 1.542997 3.802587 4.984753 4.861978 4.462594 3.013779 0.000000 3.388198 4.936352 6.518988 5.264676 2.552682 3.050569 1.421055 3.844223 2.456334 4.282558 3.757930 4.405785 0.000000 5.869004 6.911733 8.329411 7.645116 3.809345 5.065466 2.458759 2.560318 1.410908 3.783986 4.282658 6.106642 2.815905 0.000000 1.388875 1.253256 4.338263 3.072697 2.517125 1.534980 3.536862 5.317001 4.833553 4.574240 3.190535 2.515292 3.756098 5.950005 0.000000 4.586626 6.304154 7.804081 6.515377 3.844104 4.453327 2.465003 4.359627 2.837484 5.123935 4.919352 5.758350 1.411944 2.441930 5.125775 0.000000 5.709819 7.179834 8.626941 7.608781 4.339261 5.298442 2.850328 3.863049 2.460059 4.929242 5.135474 6.493703 2.446906 1.414866 6.083354 1.412518 0.000000 4.047399 3.330347 1.401121 1.251085 3.901913 2.540494 4.995342 6.445059 6.175683 5.968629 4.499498 1.516014 5.275641 7.318936 3.073976 6.587265 7.505679 0.000000 1.498539 2.779126 6.386920 4.587593 4.499651 3.806483 4.982708 6.995694 6.239371 6.291680 5.195714 4.918790 4.662922 7.038254 2.458579 5.702928 6.820731 5.105385 0.000000 2.485565 3.371990 6.273498 4.298100 5.565475 4.528106 6.134915 8.256941 7.482713 7.566371 6.325965 5.352669 5.701156 8.284837 3.228986 6.735150 7.971296 5.092434 1.530736 0.000000 2.456862 3.266168 4.003395 2.690725 2.174158 1.101860 2.676147 4.820591 4.044889 4.688834 3.414656 2.164029 2.616170 4.986490 2.136945 3.933325 4.953275 2.691738 3.926505 4.492085 0.000000 6.715527 6.877203 8.290617 8.230403 3.931313 5.454145 3.442170 1.105229 2.172604 2.195231 3.475193 6.080366 4.612465 2.687474 6.305971 4.872702 4.091227 7.547703 7.823356 9.153784 5.875648 0.000000 6.279170 6.248941 6.819419 7.018559 3.161794 4.493731 2.997033 1.111122 2.157108 2.169115 2.823026 4.797427 4.274268 3.105918 5.648892 4.821498 4.353900 6.221020 7.573992 8.717773 4.890881 1.779973 0.000000 5.236732 5.005169 7.457720 7.241409 3.028799 4.420478 3.244888 2.190399 2.874371 1.112089 2.158813 5.156862 4.471219 3.938669 4.734041 5.219469 5.006450 6.617134 6.067986 7.454184 5.161273 2.491886 3.090068 0.000000 6.137972 5.431552 6.926491 7.265367 3.388453 4.669583 3.933937 2.189616 3.485271 1.105603 2.165193 4.880840 5.339740 4.674829 5.295630 6.180062 5.909443 6.385911 7.124645 8.348566 5.498792 2.571935 2.457802 1.776634 0.000000 4.268640 3.095048 4.852360 5.043735 2.142969 2.734061 3.476186 3.472131 3.975397 2.251902 1.096973 2.791550 4.663375 5.379084 3.134563 5.908898 6.211876 4.205974 5.245398 6.247904 3.782608 4.369824 3.644142 2.789945 2.464640 0.000000 4.064965 2.608861 2.631740 3.157686 2.897034 2.195688 4.328310 5.110213 5.255740 4.290269 2.863368 1.104835 5.122993 6.598101 2.714189 6.499097 7.139072 2.127739 5.105867 5.588445 3.085426 6.155711 4.965149 4.940610 4.520427 2.251551 0.000000 4.546144 3.930937 2.625554 3.182123 2.728357 2.189019 3.780873 4.635217 4.624544 4.362329 3.112786 1.105056 4.499526 5.830273 3.477475 5.738201 6.313074 2.142052 5.880257 6.369408 2.589703 5.717645 4.221183 5.232334 4.693373 3.053356 1.774577 0.000000 2.597094 4.420208 6.063791 4.508055 2.786406 2.711548 2.184037 4.724966 3.451915 4.919863 4.102297 4.122814 1.094537 3.909530 3.180383 2.166408 3.431606 4.735786 3.874135 4.750779 2.065073 5.571771 5.107692 5.090924 5.953620 4.829267 4.902885 4.418200 0.000000 6.904167 7.819981 9.172407 8.643254 4.680105 6.025722 3.449544 2.762141 2.168169 4.125323 4.924781 6.966724 3.912942 1.097042 6.926023 3.436475 2.179246 8.238610 8.039492 9.326670 6.014449 2.454432 3.251032 4.246159 4.849888 5.999764 7.385149 6.605350 5.006468 0.000000 4.870398 6.837224 8.306560 6.795748 4.724994 5.087621 3.453300 5.455201 3.933051 6.180326 5.883194 6.412999 2.174725 3.437868 5.624513 1.095626 2.179764 7.050831 5.851505 6.741230 4.406690 5.949709 5.895744 6.230861 7.247682 6.823070 7.221982 6.457725 2.487770 4.345842 0.000000 6.659312 8.233889 9.645212 8.582814 5.434902 6.368264 3.946048 4.740762 3.450015 5.891504 6.203137 7.559557 3.441903 2.181966 7.125062 2.181831 1.095727 8.528463 7.695633 8.824385 5.962460 4.786886 5.204635 5.912803 6.833338 7.286347 8.226822 7.348473 4.337192 2.511187 2.517058 0.000000 2.057518 3.759697 7.323775 5.439828 4.895847 4.433830 5.071158 7.141039 6.240251 6.572833 5.655078 5.717949 4.555013 6.846307 3.274576 5.371860 6.481807 5.991992 1.101673 2.199998 4.419172 7.875901 7.818374 6.231440 7.488830 5.873587 5.981247 6.594514 3.818714 7.830706 5.398957 7.255507 0.000000 2.123727 2.447112 6.548652 5.045926 4.586735 4.052301 5.251780 6.945935 6.398523 6.031819 4.996061 5.038910 5.200871 7.305621 2.576177 6.295725 7.274051 5.367514 1.104159 2.192056 4.445603 7.729742 7.568881 5.715350 6.763017 4.895104 4.986799 6.034068 4.566316 8.239334 6.580690 8.185715 1.810360 0.000000 3.442113 4.173053 7.240841 5.322077 6.530224 5.575203 7.071353 9.136831 8.373968 8.383460 7.208320 6.390716 6.619400 9.135575 4.202359 7.575055 8.793631 6.120091 2.169384 1.105989 5.579973 9.984958 9.662325 8.166229 9.150278 7.093594 6.539632 7.428142 5.694504 10.157182 7.524616 9.602564 2.546329 2.553140 0.000000 2.783587 2.913435 5.478692 3.676226 5.533116 4.333942 6.331348 8.325125 7.696100 7.540517 6.192293 4.856767 6.074208 8.632966 3.043672 7.238820 8.445991 4.428443 2.180654 1.102546 4.420585 9.278713 8.683391 7.536053 8.219392 5.948336 4.994893 5.919597 5.144182 9.667319 7.345390 9.365576 3.111326 2.520228 1.791237 0.000000 2.719566 4.056452 6.340164 4.152128 5.774491 4.665300 6.171089 8.478499 7.556996 7.970038 6.719758 5.523084 5.522736 8.244138 3.630465 6.448714 7.772869 5.123924 2.182985 1.103324 4.364386 9.394230 8.886431 7.930974 8.814592 6.758043 5.955678 6.455397 4.482374 9.318852 6.308467 8.566043 2.550266 3.108092 1.792060 1.791631 0.000000 5.854038 4.899128 0.995852 2.394811 5.794250 4.501508 6.890274 8.142664 7.996114 7.659803 6.236237 3.272013 7.159796 9.129614 4.913225 8.415607 9.324689 1.967869 6.718740 6.378437 4.584953 9.233025 7.762331 8.380454 7.908590 5.783216 3.540259 3.545651 6.599195 10.006708 8.819840 10.317972 7.668790 6.947190 7.298290 5.529303 6.364791 0.000000 C16H18O4 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 0 256.16879999999986 AuxInfo=1/0/N:20,19,17,16,10,14,8,13,11,12,9,7,5,6,18,15,3,4,2,1/CRV:3.3,4.3,6.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:38OO1OO1C3CC3CC3CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s7s8;s8;s5s10;s6;s7;s9;s1s2s6;s13;s14s16;s3s4s12;s1;s19;s6;s8;s8;s10;s10;s11;s12;s12;s13;s14;s16;s17;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4474782 0.2226501 0.1895589 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= 12246 NPrTT= 62602 LenC2= 10932 LenP2D= 35019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.44D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 231 231 232 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -919.824548995980 -919.751500261939 0.073048734042 -920.064623240243 -0.313122978304 -920.054933496494 0.009689743748 -920.202515326431 -0.147581829936 -920.241301193257 -0.038785866826 -920.241667736449 -0.000366543192 -920.242366895693 -0.000699159244 -920.242394068836 -0.000027173143 -920.242469261419 -0.000075192583 -920.242468342839 0.000000918580 -920.242469836133 -0.000001493293 -920.242469899867 -0.000000063734 -920.242469954743 -0.000000054876 -920.242469961029 -0.000000006286 -920.242469961516 -0.000000000487 -920.242469961532 -0.000000000015 -920.242469961475 0.000000000056 -920.242469961 18 9.157585736707e+02 -5.224600911404e+03 1.850380613555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729679. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 3.20D+02 7.06D+00. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.25D+02 3.26D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 3.68D-01 5.16D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.57D-04 9.31D-04. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 73 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 1.89D-08 1.07D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 9 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.42D-12 1.03D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.47D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 541 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.320 -3.494 183.901 5.725 -35.685 149.913 348.570 -13.276 352.546 23.012 -119.249 295.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4380.200S 2018-04-15T08:07:45.000+02:00 -18.81354 -18.80313 -18.77147 -18.75817 -10.04244 -10.02645 -9.95345 -9.93000 -9.92325 -9.92001 -9.91382 -9.91238 -9.90499 -9.90410 -9.90354 -9.90246 -9.90168 -9.90143 -9.89972 -9.88876 -1.02034 -1.00458 -0.94033 -0.92789 -0.79275 -0.75809 -0.73306 -0.69833 -0.69482 -0.66886 -0.65656 -0.63207 -0.58615 -0.56849 -0.55255 -0.54480 -0.52762 -0.49068 -0.47558 -0.46691 -0.45540 -0.43887 -0.42826 -0.42425 -0.41741 -0.41251 -0.40928 -0.39984 -0.38582 -0.38308 -0.38045 -0.36908 -0.36282 -0.35321 -0.34472 -0.34429 -0.33707 -0.33649 -0.33011 -0.32392 -0.31951 -0.31486 -0.31135 -0.29036 -0.28267 -0.28006 -0.27887 -0.25863 -0.25371 -0.23823 -0.22559 -0.21834 -0.19171 -0.06580 -0.05383 -0.04039 -0.03291 0.00935 0.03612 0.05451 0.08365 0.09060 0.09910 0.10604 0.10629 0.10946 0.11302 0.11880 0.12929 0.13890 0.14088 0.14191 0.15230 0.15735 0.16124 0.16612 0.16792 0.17156 0.17481 0.18395 0.18884 0.19203 0.19484 0.19937 0.20068 0.21195 0.21411 0.22517 0.23465 0.23718 0.24612 0.24987 0.25663 0.26674 0.26860 0.28063 0.28179 0.28461 0.29187 0.30276 0.30513 0.30755 0.31665 0.32374 0.33203 0.33586 0.34488 0.35165 0.35567 0.36271 0.37478 0.37678 0.38578 0.39314 0.39517 0.39855 0.40747 0.41297 0.41649 0.42338 0.43403 0.44223 0.44813 0.45441 0.46240 0.47121 0.48257 0.49173 0.49831 0.50771 0.52953 0.53142 0.54329 0.55021 0.56104 0.57108 0.59604 0.60753 0.61224 0.61419 0.62527 0.63815 0.65468 0.67784 0.68218 0.71795 0.73412 0.75593 0.76685 0.77604 0.79166 0.79752 0.81491 0.82717 0.84468 0.84915 0.87935 0.88676 0.90495 0.90924 0.92580 0.92926 0.93608 0.95585 0.96247 0.96975 0.98005 0.99051 1.01162 1.01502 1.03697 1.06807 1.08578 1.09007 1.09405 1.10359 1.11193 1.13342 1.13872 1.14892 1.17837 1.22600 1.22892 1.24889 1.25556 1.28556 1.31752 1.35026 1.38315 1.42223 1.46371 1.48394 1.58189 1.68576 1.73154 1.79342 22.30890 22.41404 22.46250 22.49497 22.51563 22.58704 22.60135 22.60996 22.61780 22.63533 22.66667 22.68991 22.70563 22.71271 22.75321 22.79834 41.45381 41.51376 41.52971 41.57905 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 O O O O 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 -0.267053 -0.252518 -0.413006 -0.233681 0.360016 -0.324112 0.131423 -0.601944 0.352867 -0.476912 -0.342062 -0.550619 -0.385741 -0.438888 0.268647 -0.274879 -0.236878 0.179355 -0.264553 -0.657371 0.270493 0.227056 0.223937 0.227694 0.215272 0.238001 0.274144 0.273965 0.258147 0.234222 0.226990 0.226588 0.222987 0.233699 0.211864 0.254114 0.229937 0.378801 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.267053 -0.252518 -0.034205 -0.233681 0.360016 -0.053619 0.131423 -0.150951 0.352867 -0.033946 -0.104061 -0.002510 -0.127594 -0.204666 0.268647 -0.047889 -0.010290 0.179355 0.192132 0.038545 0.00000 -4.91566063e-01 -3.79108103e-02 4.14694834e-02 2.14320434e+02 -3.49426443e+00 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