Gaussian 09 GINC-KIMIK2064 CBGUSER 000266177 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.1940999999998 0 1 AuxInfo=1/0/N:11,18,21,16,17,19,20,12,13,14,15,6,8,9,7,5,10,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,20.1,21.1/rA:39O1O1NNCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s5s6;s5;s3;s2s4s5;s3;s8;s8;s9;s9;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s4;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26498.inp" -scrdir="/scratch/" chk=000266177.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 000266177 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 7 10 6 9 11 10 37 38 7 8 10 22 7 23 24 12 13 14 15 25 26 27 16 28 17 29 19 30 20 31 18 32 18 33 34 21 35 21 36 39 1.2028 1.2239 1.4803 1.434 1.4902 1.3828 1.0103 1.0073 1.5483 1.5062 1.5307 1.1273 1.5233 1.1163 1.1286 1.4047 1.4026 1.4125 1.4142 1.1026 1.103 1.1044 1.397 1.0886 1.3973 1.0944 1.3945 1.0868 1.3939 1.0868 1.3987 1.0893 1.3981 1.0897 1.0887 1.3981 1.0899 1.398 1.0896 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 10 10 37 7 7 7 8 8 10 3 3 3 7 7 23 1 1 5 5 5 12 3 3 14 2 2 4 3 3 3 25 25 26 8 8 16 8 8 17 9 9 19 9 9 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 11 11 37 38 38 8 10 22 10 22 22 7 23 24 23 24 24 5 6 6 12 13 13 14 15 15 4 5 5 25 26 27 26 27 27 16 28 28 17 29 29 19 30 30 20 31 31 18 32 32 18 33 33 17 34 34 21 35 35 21 36 36 20 39 39 116.3317 111.797 116.7441 119.4439 123.4455 116.8317 113.2936 107.2422 107.6979 114.7633 108.122 105.2181 115.9027 108.8261 108.4654 110.6934 107.4867 104.8653 122.4459 124.5273 112.9507 118.973 121.4274 119.5924 121.0671 119.7477 118.8554 120.2874 121.0404 118.6339 109.5565 109.2945 113.3086 107.0409 108.3861 109.0603 120.0662 120.4185 119.5149 120.0675 119.904 120.0 120.0816 120.7904 119.1279 120.1766 120.4764 119.34 120.2175 119.8151 119.967 120.2662 119.6852 120.0473 119.7895 120.0854 120.124 120.872 119.3854 119.7421 120.7664 119.4654 119.7682 119.2462 120.3703 120.3834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 11 11 11 6 6 11 11 6 6 6 9 9 9 37 37 38 38 8 8 10 10 22 22 7 7 10 10 22 22 7 7 8 8 22 22 3 3 23 23 24 24 5 5 13 13 5 5 12 12 3 3 15 15 3 3 14 14 8 8 28 28 8 8 29 29 9 9 30 30 9 9 31 31 12 12 32 32 13 13 33 33 14 14 35 35 15 15 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 7 23 24 7 23 24 14 15 14 15 25 26 27 25 26 27 2 5 2 5 1 6 1 6 1 6 12 13 12 13 12 13 2 4 2 4 2 4 1 5 1 5 1 5 16 28 16 28 17 29 17 29 19 30 19 30 20 31 20 31 18 32 18 32 18 33 18 33 21 35 21 35 21 36 21 36 17 34 17 34 16 34 16 34 20 39 20 39 19 39 19 39 72.4222 -53.071 -166.6246 -65.1978 169.3091 55.7555 -154.2431 32.4268 -18.7363 167.9336 -47.3887 -164.3805 73.7775 175.1799 58.1881 -63.6539 -2.9266 179.2987 -176.6636 5.5617 -32.3365 150.7029 95.3342 -81.6265 -151.8646 31.1747 -134.0929 46.8845 102.2655 -76.7571 -14.8079 166.1695 48.4889 -133.7539 175.2974 -6.9453 -65.9862 111.771 6.9083 -176.2051 131.4439 -51.6695 -114.569 62.3176 -179.0509 1.1934 -0.01 -179.7657 179.1612 -2.7785 0.1446 178.2049 -172.8977 7.0466 0.4907 -179.5649 173.0544 -5.9817 -0.4232 -179.4592 0.0166 -179.7573 179.7746 0.0007 -0.2868 179.2988 -178.3452 1.2404 -0.3511 179.8859 179.7036 -0.0594 0.2135 -179.8225 179.2605 -0.7755 -0.1572 -179.7744 179.6163 -0.0009 0.2925 179.9096 -179.2916 0.3255 0.1332 -179.7912 179.8954 -0.029 -0.0641 179.8603 179.9721 -0.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 208 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11615 LenP2D= 37007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.89D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00184 0.00413 0.00444 0.00567 0.00708 0.00839 0.01269 0.01655 0.01718 0.01821 0.01929 0.01943 0.02015 0.02034 0.02069 0.02083 0.02103 0.02104 0.02110 0.02113 0.02117 0.02120 0.02125 0.02135 0.02140 0.02147 0.02231 0.02609 0.03646 0.04603 0.04948 0.05481 0.06311 0.06988 0.07271 0.07761 0.10168 0.13692 0.15348 0.15785 0.15902 0.15939 0.15973 0.15999 0.16000 0.16000 0.16001 0.16004 0.16006 0.16020 0.16058 0.16093 0.16135 0.18684 0.20652 0.21805 0.21971 0.22000 0.22010 0.22036 0.23528 0.23633 0.23804 0.24814 0.24972 0.25363 0.25906 0.26917 0.28379 0.29789 0.30227 0.30782 0.30852 0.31502 0.32093 0.32888 0.33122 0.33325 0.33431 0.33898 0.34614 0.34838 0.34845 0.34869 0.34907 0.34966 0.34989 0.35052 0.35322 0.35346 0.36224 0.40001 0.40511 0.41680 0.42258 0.43530 0.44705 0.45344 0.45547 0.45725 0.45942 0.46075 0.46286 0.46377 0.46627 0.48416 0.49304 0.51297 0.85188 0.98662 RFO step: Lambda=-1.96881737D-08. 1 2 0.00085581 0.00000038 0.00000023 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 2.36590 2.39784 2.73921 2.66000 2.77850 2.59249 1.92689 1.92797 2.94970 2.87643 2.95792 2.09150 2.91258 2.09570 2.09958 2.68415 2.68794 2.70160 2.70310 2.08236 2.09427 2.09387 2.66869 2.07354 2.67149 2.06734 2.66344 2.06649 2.66281 2.06783 2.67263 2.07044 2.67166 2.07071 2.07032 2.67141 2.07217 2.67222 2.07217 2.06892 2.11845 2.05531 2.09681 2.06970 2.11654 2.09695 2.01355 1.83210 1.86488 2.02667 1.90356 1.80585 2.01773 1.94346 1.92968 1.89146 1.83078 1.83926 2.14470 2.15409 1.98140 2.07415 2.13729 2.07161 2.10199 2.12769 2.05341 2.15196 2.09691 2.03424 1.90672 1.94754 1.94686 1.88301 1.88421 1.89335 2.11022 2.08532 2.08765 2.09948 2.08338 2.09937 2.10922 2.09804 2.07593 2.10790 2.10872 2.06612 2.09528 2.09126 2.09664 2.10418 2.08516 2.09382 2.08558 2.09822 2.09937 2.11368 2.07593 2.09357 2.11474 2.07518 2.09318 2.06722 2.10852 2.10739 1.49621 -0.67218 -2.71067 -1.47550 2.63930 0.60081 3.11426 -0.01228 -0.20121 2.95543 -0.08114 -2.16178 2.00056 -3.05504 1.14751 -0.97334 -0.01411 3.11432 3.12866 -0.02610 -0.75341 2.46876 1.50042 -1.56060 -2.87262 0.34955 -2.33830 0.82161 1.79063 -1.33264 -0.24011 2.91981 1.09119 -2.03767 -2.94601 0.20831 -0.86138 2.29294 -0.03016 3.03036 2.16505 -1.05762 -2.16017 0.90035 -3.12068 0.02140 0.00329 -3.13781 3.12232 -0.06611 -0.00098 3.09378 -3.11001 0.02847 0.01716 -3.12754 3.10547 -0.06848 -0.02148 3.08776 -0.00059 -3.13964 3.14051 0.00146 -0.00404 3.12975 -3.09837 0.03542 -0.00122 3.14004 -3.13974 0.00152 0.01000 3.13721 -3.10001 0.02720 -0.00442 -3.13920 3.13462 -0.00016 0.00674 3.14151 -3.12700 0.00776 -0.01077 -3.14068 3.13116 0.00125 0.00639 3.13631 -3.12067 0.00925 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 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0.00003 0.00001 0.00003 0.00004 0.00005 0.00070 0.00077 0.00076 0.00083 0.00060 0.00067 -0.00025 -0.00020 -0.00038 -0.00033 -0.00022 -0.00016 -0.00025 -0.00028 -0.00028 -0.00031 -0.00024 -0.00026 -0.00006 -0.00006 -0.00013 -0.00013 0.00004 0.00003 0.00011 0.00010 0.00002 0.00003 0.00016 0.00017 0.00001 -0.00007 -0.00013 -0.00021 0.00005 0.00002 0.00006 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 -0.00007 -0.00003 -0.00009 -0.00005 0.00002 -0.00001 0.00010 0.00006 0.00004 -0.00002 0.00007 0.00001 -0.00006 0.00000 -0.00004 0.00002 -0.00005 -0.00003 -0.00009 -0.00007 0.00007 0.00005 0.00010 0.00008 -0.00007 0.00000 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00025 -0.00005 -0.00017 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00005 0.00006 0.00001 -0.00007 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-0.00019 -0.00030 0.00006 0.00005 0.00005 0.00004 0.00000 0.00000 0.00003 0.00003 -0.00006 -0.00003 -0.00014 -0.00010 0.00004 -0.00001 0.00016 0.00010 0.00002 -0.00003 0.00003 -0.00002 -0.00005 0.00001 -0.00005 0.00001 -0.00009 -0.00007 -0.00012 -0.00011 0.00010 0.00008 0.00015 0.00014 2.36583 2.39783 2.73921 2.66004 2.77848 2.59248 1.92689 1.92796 2.94996 2.87639 2.95775 2.09151 2.91254 2.09572 2.09956 2.68412 2.68794 2.70158 2.70309 2.08236 2.09427 2.09387 2.66870 2.07354 2.67145 2.06733 2.66344 2.06649 2.66280 2.06783 2.67260 2.07044 2.67167 2.07070 2.07031 2.67140 2.07217 2.67221 2.07216 2.06891 2.11840 2.05530 2.09686 2.06976 2.11655 2.09688 2.01333 1.83213 1.86478 2.02682 1.90361 1.80595 2.01775 1.94338 1.92968 1.89143 1.83080 1.83934 2.14470 2.15421 1.98129 2.07418 2.13726 2.07161 2.10203 2.12767 2.05339 2.15197 2.09694 2.03421 1.90672 1.94752 1.94688 1.88298 1.88423 1.89337 2.11022 2.08535 2.08762 2.09949 2.08341 2.09933 2.10922 2.09808 2.07588 2.10791 2.10874 2.06610 2.09528 2.09124 2.09666 2.10418 2.08516 2.09381 2.08557 2.09822 2.09937 2.11369 2.07592 2.09358 2.11474 2.07516 2.09319 2.06720 2.10852 2.10740 1.49586 -0.67243 -2.71098 -1.47588 2.63901 0.60046 3.11411 -0.01254 -0.20132 2.95521 -0.08126 -2.16184 2.00048 -3.05519 1.14742 -0.97345 -0.01389 3.11453 3.12841 -0.02636 -0.75307 2.46898 1.50082 -1.56032 -2.87212 0.34993 -2.33716 0.82273 1.79179 -1.33151 -0.23921 2.92068 1.09078 -2.03807 -2.94657 0.20776 -0.86174 2.29260 -0.03022 3.03041 2.16487 -1.05767 -2.16026 0.90038 -3.12081 0.02129 0.00318 -3.13791 3.12242 -0.06603 -0.00091 3.09383 -3.10992 0.02864 0.01736 -3.12727 3.10539 -0.06868 -0.02166 3.08746 -0.00053 -3.13959 3.14056 0.00150 -0.00404 3.12974 -3.09834 0.03544 -0.00128 3.14001 -3.13987 0.00142 0.01004 3.13720 -3.09985 0.02730 -0.00441 -3.13923 3.13464 -0.00018 0.00670 3.14151 -3.12705 0.00777 -0.01085 -3.14075 3.13104 0.00114 0.00649 3.13640 -3.12052 0.00939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.004260 0.000856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.029745e-08 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 7 10 6 9 11 10 37 38 7 8 10 22 7 23 24 12 13 14 15 25 26 27 16 28 17 29 19 30 20 31 18 32 18 33 34 21 35 21 36 39 1.252 1.2689 1.4495 1.4076 1.4703 1.3719 1.0197 1.0202 1.5609 1.5221 1.5653 1.1068 1.5413 1.109 1.111 1.4204 1.4224 1.4296 1.4304 1.1019 1.1082 1.108 1.4122 1.0973 1.4137 1.094 1.4094 1.0935 1.4091 1.0942 1.4143 1.0956 1.4138 1.0958 1.0956 1.4137 1.0965 1.4141 1.0965 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 10 10 37 7 7 7 8 8 10 3 3 3 7 7 23 1 1 5 5 5 12 3 3 14 2 2 4 3 3 3 25 25 26 8 8 16 8 8 17 9 9 19 9 9 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 11 11 37 38 38 8 10 22 10 22 22 7 23 24 23 24 24 5 6 6 12 13 13 14 15 15 4 5 5 25 26 27 26 27 27 16 28 28 17 29 29 19 30 30 20 31 31 18 32 32 18 33 33 17 34 34 21 35 35 21 36 36 20 39 39 121.3781 117.7605 120.1382 118.5852 121.2686 120.1461 115.3682 104.9714 106.8497 116.1196 109.0657 103.4675 115.6072 111.3521 110.5627 108.3727 104.8959 105.382 122.8823 123.4204 113.5256 118.8398 122.4575 118.6945 120.4353 121.9078 117.6515 123.2982 120.1441 116.5535 109.2472 111.5858 111.547 107.8888 107.9573 108.4809 120.9066 119.4801 119.6133 120.2915 119.3688 120.2849 120.8491 120.2087 118.942 120.7739 120.8208 118.3801 120.0507 119.8204 120.1288 120.5609 119.4709 119.9668 119.4947 120.2189 120.2852 121.105 118.9421 119.9528 121.1656 118.8988 119.9304 118.4427 120.8096 120.7443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 11 11 11 6 6 11 11 6 6 6 9 9 9 37 37 38 38 8 8 10 10 22 22 7 7 10 10 22 22 7 7 8 8 22 22 3 3 23 23 24 24 5 5 13 13 5 5 12 12 3 3 15 15 3 3 14 14 8 8 28 28 8 8 29 29 9 9 30 30 9 9 31 31 12 12 32 32 13 13 33 33 14 14 35 35 15 15 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 7 23 24 7 23 24 14 15 14 15 25 26 27 25 26 27 2 5 2 5 1 6 1 6 1 6 12 13 12 13 12 13 2 4 2 4 2 4 1 5 1 5 1 5 16 28 16 28 17 29 17 29 19 30 19 30 20 31 20 31 18 32 18 32 18 33 18 33 21 35 21 35 21 36 21 36 17 34 17 34 16 34 16 34 20 39 20 39 19 39 19 85.7264 -38.513 -155.3101 -84.5396 151.221 34.4239 178.4338 -0.7038 -11.5285 169.3338 -4.6492 -123.8608 114.6235 -175.041 65.7474 -55.7683 -0.8084 178.4371 179.259 -1.4954 -43.1671 141.4496 85.9675 -89.4157 -164.5888 20.028 -133.9749 47.0749 102.5955 -76.3547 -13.7572 167.2926 62.5207 -116.7501 -168.7937 11.9355 -49.3536 131.3756 -1.728 173.6267 124.0482 -60.597 -123.7688 51.586 -178.8019 1.2263 0.1883 -179.7835 178.8955 -3.7878 -0.0561 177.2606 -178.1903 1.6313 0.9833 -179.1951 177.9301 -3.9238 -1.2306 176.9156 -0.0338 -179.888 179.9379 0.0838 -0.2314 179.3212 -177.5234 2.0292 -0.0698 179.9111 -179.8936 0.0873 0.573 179.749 -177.6176 1.5585 -0.2535 -179.8626 179.6002 -0.0089 0.3863 179.9951 -179.1641 0.4447 -0.6168 -179.9475 179.4024 0.0717 0.3664 179.6975 -178.8013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.1940999999998 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AuxInfo=1/0/N:11,18,21,16,17,19,20,12,13,14,15,6,8,9,7,5,10,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,20.1,21.1/rA:39O1O1NNCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s5s6;s5;s3;s2s4s5;s3;s8;s8;s9;s9;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s4;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.774463 0.000000 2.869540 4.279750 0.000000 3.834373 2.324539 5.660045 0.000000 2.475052 2.460667 3.906908 2.500402 0.000000 2.463450 3.212261 1.449527 4.560362 2.594719 0.000000 1.251981 2.956451 2.531365 3.480122 1.560916 1.541271 0.000000 3.042336 3.777003 5.070285 2.864761 1.522144 3.863653 2.605617 0.000000 3.443305 5.584407 1.407611 6.749386 4.771025 2.491440 3.352829 5.671479 0.000000 3.188164 1.268880 4.489463 1.371889 1.565263 3.301353 2.479690 2.620075 5.631590 0.000000 3.447274 4.336272 1.470320 5.850916 4.659032 2.499672 3.335158 5.926271 2.494291 4.788397 0.000000 4.367948 4.617369 6.063242 3.756569 2.533814 4.762271 3.774369 1.420393 6.575189 3.560197 7.051443 0.000000 2.983207 4.605938 5.573606 3.220771 2.581481 4.618499 3.138736 1.422399 6.049517 3.386462 6.309318 2.445578 0.000000 4.507860 6.719714 2.462514 7.929223 6.116812 3.799044 4.633466 7.010073 1.429625 6.857212 2.881298 7.966460 7.255426 0.000000 3.676381 6.083516 2.481115 6.987670 4.725592 2.918542 3.519868 5.328522 1.430420 5.906327 3.814058 6.020549 5.729245 2.447046 0.000000 5.335116 5.921997 7.273965 4.699716 3.843284 6.050266 4.963386 2.464238 7.648797 4.788752 8.287449 1.412209 2.828944 9.001164 6.955674 0.000000 4.273885 5.912334 6.869487 4.282807 3.871837 5.935636 4.496550 2.459730 7.199810 4.659720 7.665162 2.817566 1.413692 8.376734 6.702093 2.442930 0.000000 5.301851 6.477360 7.630129 4.923079 4.371424 6.554937 5.261582 2.850017 7.931168 5.244384 8.561355 2.448451 2.455556 9.191343 7.266853 1.414297 1.413783 0.000000 5.495176 8.009522 3.752763 9.093705 7.149758 4.960043 5.699553 7.867475 2.469167 8.049258 4.288890 8.730409 8.035612 1.409433 2.816856 9.642856 9.016655 9.779310 0.000000 4.843498 7.487443 3.764083 8.292649 6.012374 4.326952 4.845366 6.427574 2.468650 7.262700 4.958876 7.014856 6.702729 2.815542 1.409098 7.784513 7.501262 8.013891 2.429445 0.000000 5.658523 8.364026 4.280064 9.275865 7.126582 5.193182 5.809172 7.635168 2.872869 8.246603 5.171278 8.331194 7.812285 2.458361 2.459175 9.115950 8.641632 9.264909 1.413651 1.414077 0.000000 3.306934 2.622327 3.998891 3.216553 1.106776 2.557541 2.159384 2.154641 4.843269 2.117056 4.884256 2.590902 3.462808 6.241417 4.703266 3.999065 4.608847 4.829180 7.249369 5.986168 7.161221 0.000000 3.176408 3.821341 2.121694 5.106790 2.827814 1.108995 2.164000 3.913720 2.693905 3.827419 3.399649 4.516548 4.847754 4.078104 2.646218 5.783582 6.042952 6.449662 5.041166 3.980016 5.021941 2.424219 0.000000 3.134424 2.442223 2.113498 4.252458 2.700688 1.111048 2.119045 4.173519 3.378866 2.914984 2.629773 5.015576 5.059871 4.547993 3.956483 6.386876 6.420112 6.993804 5.802013 5.353162 6.156410 2.518328 1.765774 0.000000 3.471401 3.452865 2.108147 5.112002 4.273445 2.522142 3.203066 5.646066 3.397170 4.075834 1.101936 6.777926 6.101411 3.965611 4.578735 8.062632 7.502402 8.382956 5.372758 5.836323 6.187141 4.514564 3.526852 2.228175 0.000000 4.530912 5.098512 2.142192 6.817949 5.608241 3.270939 4.341330 6.924125 2.862578 5.705989 1.108241 7.977920 7.380124 2.865837 4.248174 9.244961 8.733637 9.586390 4.215893 5.246357 5.254371 5.693900 3.986219 3.277878 1.786813 0.000000 3.364446 4.899366 2.141550 6.075597 5.074602 3.213072 3.650023 6.184694 2.794564 5.192236 1.108031 7.422046 6.318999 2.885535 4.103361 8.562124 7.625326 8.656202 4.200708 5.109008 5.170648 5.498979 4.161085 3.501831 1.787420 1.798453 0.000000 4.870762 4.512132 6.086031 4.099301 2.721120 4.703393 4.030736 2.180715 6.649020 3.673378 7.110597 1.097272 3.440939 8.073841 6.097541 2.174803 3.914826 3.440057 8.863695 7.124477 8.465409 2.317982 4.294456 4.820890 6.802365 7.942902 7.632378 0.000000 2.350149 4.503740 5.166341 3.216219 2.796437 4.423699 2.887664 2.178606 5.663876 3.383488 5.724949 3.436395 1.093987 6.749160 5.541375 3.922292 2.180641 3.446384 7.572823 6.530259 7.497134 3.835591 4.873210 4.893695 5.541877 6.824441 5.581108 4.344382 0.000000 4.854077 6.749243 2.706423 8.077691 6.518086 4.152620 5.018806 7.534443 2.193824 7.030416 2.526542 8.580628 7.758573 1.093541 3.447051 9.674143 8.951930 9.846657 2.161954 3.908837 3.438117 6.690346 4.627871 4.702238 3.615053 2.257813 2.407925 8.685553 7.155825 0.000000 3.361244 5.576993 2.747901 6.333812 3.942641 2.599349 2.991663 4.430604 2.201679 5.269893 4.195487 4.996899 4.961067 3.451060 1.094248 5.930839 5.897067 6.337184 3.910009 2.156091 3.435075 3.843146 2.081464 3.641176 4.744429 4.773411 4.581240 5.045210 4.947370 4.372540 0.000000 6.348784 6.685018 8.099035 5.559879 4.709067 6.837683 5.883576 3.453060 8.438453 5.624982 9.169867 2.175684 3.924557 9.809264 7.657006 1.095632 3.438259 2.180876 10.401610 8.419402 9.790615 4.668461 6.444292 7.134675 8.943808 10.083773 9.511543 2.499261 5.017818 10.522743 6.595204 0.000000 4.707917 6.673375 7.443794 4.929380 4.752174 6.656679 5.173408 3.448476 7.701861 5.432367 8.150633 3.913280 2.173356 8.768141 7.240573 3.437351 1.095770 2.178789 9.346031 7.944803 8.988885 5.580995 6.854106 7.188759 8.031277 9.237649 7.968380 5.010532 2.504732 9.315055 6.538278 4.346402 0.000000 6.298449 7.545160 8.661787 5.893143 5.466929 7.619793 6.327174 3.945581 8.889523 6.305944 9.606398 3.442265 3.448158 10.117550 8.154473 2.181788 2.182034 1.095565 10.625316 8.793533 10.035866 5.901298 7.484387 8.083313 9.452478 10.635093 9.661149 4.345394 4.351606 10.803022 7.235934 2.515648 2.513630 0.000000 6.393757 8.880228 4.624857 10.000059 8.156073 5.923023 6.671501 8.896461 3.453778 8.976748 4.906460 9.798674 9.006782 2.164426 3.913319 10.704761 9.983310 10.795188 1.096547 3.428198 2.179162 8.283527 6.068876 6.698666 6.008257 4.674849 4.704080 9.945875 8.478935 2.469272 5.006422 11.478316 10.253546 11.627478 0.000000 5.366019 8.024679 4.641652 8.664121 6.304399 4.957695 5.328047 6.505353 3.453317 7.683470 5.928513 6.907044 6.778289 3.911946 2.163651 7.527472 7.405738 7.766561 3.427921 1.096544 2.179302 6.223822 4.442857 5.994853 6.736980 6.268763 6.101012 7.015271 6.748243 5.005275 2.459276 8.064448 7.856661 8.457873 4.342230 0.000000 4.603129 2.561742 6.267472 1.019665 3.437950 5.251768 4.299283 3.880258 7.444957 2.064077 6.251074 4.703013 4.155366 8.553575 7.812700 5.591118 5.139100 5.782708 9.778601 9.143312 10.063358 4.065707 5.876585 4.794492 5.395675 7.163794 6.454408 4.979707 4.054168 8.591227 7.219185 6.400882 5.692658 6.696261 10.638345 9.573204 0.000000 3.890417 3.238007 6.091598 1.020238 2.654395 4.986750 3.701402 2.439463 7.035574 2.091876 6.420337 3.286506 2.507555 8.239027 7.111472 3.996239 3.383369 4.039123 9.308144 8.335553 9.372331 3.471573 5.444856 4.874251 5.798958 7.443021 6.557651 3.857510 2.651485 8.480668 6.395344 4.900982 4.001857 4.962636 10.237828 8.607394 1.767907 0.000000 6.636484 9.437862 5.374851 10.286345 8.112127 6.262849 6.831037 8.519947 3.967692 9.283101 6.237647 9.149753 8.641705 3.451625 3.451718 9.838984 9.365634 9.945352 2.186885 2.186577 1.094823 8.137901 6.033774 7.234429 7.267503 6.273317 6.188234 9.298371 8.350959 4.340362 4.334688 10.468031 9.660179 10.644986 2.521915 2.520910 11.094152 10.333850 0.000000 0.4963030 0.1712991 0.1395545 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11457 LenP2D= 36389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.25D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -916.940768412282 -916.904625762890 0.036142649392 -917.228423323686 -0.323797560796 -917.196013617748 0.032409705938 -917.316406057902 -0.120392440155 -917.342097238981 -0.025691181079 -917.343817600096 -0.001720361115 -917.344007768268 -0.000190168172 -917.344021133125 -0.000013364857 -917.343869886426 0.000151246700 -917.343874096925 -0.000004210500 -917.343872929113 0.000001167812 -917.343874426327 -0.000001497213 -917.343874470635 -0.000000044308 -917.343874473798 -0.000000003163 -917.343874473965 -0.000000000167 -917.343874473973 -0.000000000008 -917.343874474 17 9.136663444106e+02 -5.337106614466e+03 1.906257238088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72534811e+00 2.30051382e-01 2.24916300e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008563965 0.016181853 -0.073466999 0.037099046 -0.053230787 0.015311787 -0.015945683 0.004348607 -0.015482500 0.002289658 0.007947672 -0.002529078 -0.002078013 0.013520913 0.011678976 0.019577425 -0.012682863 0.014412715 -0.001381282 -0.016472108 0.071006236 0.005858346 -0.005374197 0.006756519 -0.004123326 -0.018562133 0.007329498 -0.039322385 0.025417722 -0.008384561 0.008193777 -0.003507189 0.004842105 0.000251672 0.000950017 0.003815946 0.001529473 -0.007354072 -0.012731503 -0.000236657 -0.005476406 -0.003459005 -0.002778244 -0.000258104 0.002055664 -0.005023633 0.007252547 0.008097805 -0.002276934 0.001439944 -0.009625229 -0.006730486 0.008401736 -0.003275640 0.005822821 0.001987607 -0.007263304 -0.002394381 0.007205619 0.006534034 0.006402584 0.008760844 -0.001469252 -0.001936999 -0.005110289 -0.010503601 -0.005408250 -0.004810136 -0.005855012 -0.001225110 0.011330928 -0.003671369 -0.000779313 0.000344799 0.002168862 -0.000313169 -0.001527177 0.000118895 -0.000208566 0.002323794 -0.001060614 0.001958931 -0.001544928 0.005182152 -0.002002301 0.001100011 0.001543550 0.000106228 -0.002262690 -0.002618002 -0.001449411 0.001713736 0.003695427 -0.001863717 0.002786507 0.002978257 -0.000982048 0.000500571 -0.003858022 -0.002965641 0.003630721 -0.001219515 0.002597586 0.000251667 -0.003543233 -0.000727254 0.003233682 0.003225106 0.001032642 -0.009849629 0.001971044 -0.002665292 0.011864627 -0.002137292 0.003533941 0.005526579 -0.000570849 0.073466999 0.013671295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -917.363289482627 -917.363306230401 -0.000016747774 -917.363306237999 -0.000000007598 -917.363306276985 -0.000000038986 -917.363306295596 -0.000000018611 -917.363306296324 -0.000000000728 -917.363306296418 -0.000000000095 -917.363306296431 -0.000000000013 -917.363306296 8 9.127475518206e+02 -5.276825656756e+03 1.876608301507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.773834 -18.750614 -14.037948 -14.015775 -10.026485 -10.004790 -9.943836 -9.942730 -9.935765 -9.935539 -9.921671 -9.920795 -9.919670 -9.919309 -9.919160 -9.914783 -9.891136 -9.890672 -9.887752 -9.885715 -9.881698 -0.973616 -0.962017 -0.863326 -0.846564 -0.793952 -0.753231 -0.738119 -0.691962 -0.687834 -0.666544 -0.662371 -0.649857 -0.600091 -0.565259 -0.561404 -0.552960 -0.530876 -0.521488 -0.508943 -0.490235 -0.476344 -0.470269 -0.447232 -0.439734 -0.431904 -0.421377 -0.413221 -0.404864 -0.396579 -0.388877 -0.384070 -0.381773 -0.373037 -0.365459 -0.363471 -0.362563 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1.588684 1.760897 1.933687 1.931905 1.694177 2.057961 1.959153 1.954911 1.773368 1.918190 2.085414 1.819563 2.229828 2.019835 2.310355 2.234104 2.155631 2.114998 2.560098 1.766605 2.350866 2.182939 2.496518 2.097605 1.944573 2.156256 1.897656 2.120236 2.252862 2.794789 2.315894 2.370925 2.149548 3.261573 2.237193 2.013868 2.112489 2.040244 2.113298 2.223693 2.635747 2.969718 2.433039 2.425780 2.529171 2.836722 2.562872 2.620820 2.770053 2.862175 2.872152 2.945386 2.932711 2.766875 2.938983 2.935785 2.913706 2.913210 2.848760 2.825959 2.922468 2.917236 3.013599 2.983881 2.967192 2.795004 2.929278 2.875943 2.689844 2.687741 2.705053 2.703946 2.854683 2.563004 2.607996 2.714254 2.665608 2.762998 2.784342 2.736304 3.008220 2.853113 3.210718 2.987789 2.945219 2.948120 4.114562 5.050824 5.253232 57.411597 57.409908 57.400215 57.407660 57.407962 57.405890 57.391163 57.405777 57.408970 57.394793 57.394698 57.390944 57.396552 57.395086 57.397097 57.381087 57.380975 80.073338 80.069893 105.845299 105.840144 9.127475518206D+02 PT7466.100S Sun Mar 4 08:07:41 2018 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.153127 -0.238702 -0.156125 -0.610658 -0.458437 -0.610753 0.252160 0.422229 0.498267 0.202305 -0.668144 -0.445332 -0.358532 -0.388624 -0.353135 -0.228994 -0.250552 -0.244999 -0.243634 -0.245049 -0.266244 0.254256 0.236944 0.324427 0.233765 0.223990 0.255109 0.239714 0.283143 0.231732 0.209495 0.232920 0.234954 0.234909 0.222456 0.221517 0.331473 0.346911 0.228363 0.00000 -10.00479 -9.94384 -9.94273 -9.93576 -9.93554 -9.92167 -9.92080 -9.91967 -9.91931 -9.91916 -9.91478 -9.89114 -9.89067 -9.88775 -9.88571 -9.88170 -0.97362 -0.96202 -0.86333 -0.84656 -0.79395 -0.75323 -0.73812 -0.69196 -0.68783 -0.66654 -0.66237 -0.64986 -0.60009 -0.56526 -0.56140 -0.55296 -0.53088 -0.52149 -0.50894 -0.49023 -0.47634 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77383 -18.75061 -14.03795 -14.01578 -10.02649 -10.00479 -9.94384 -9.94273 -9.93576 -9.93554 -9.92167 -9.92080 -9.91967 -9.91931 -9.91916 -9.91478 -9.89114 -9.89067 -9.88775 -9.88571 -9.88170 -0.97362 -0.96202 -0.86333 -0.84656 -0.79395 -0.75323 -0.73812 -0.69196 -0.68783 -0.66654 -0.66237 -0.64986 -0.60009 -0.56526 -0.56140 -0.55296 -0.53088 -0.52149 -0.50894 -0.49023 -0.47634 -0.47027 -0.44723 -0.43973 -0.43190 -0.42138 -0.41322 -0.40486 -0.39658 -0.38888 -0.38407 -0.38177 -0.37304 -0.36546 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0.48436 0.15718 0.51636 0.26045 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.182277 -0.270489 -0.137721 -0.592893 -0.447079 -0.617167 0.243273 0.436724 0.457161 0.203796 -0.660221 -0.438455 -0.404297 -0.374535 -0.346521 -0.222705 -0.236217 -0.239624 -0.228034 -0.239553 -0.270236 0.251558 0.256980 0.314741 0.240180 0.224856 0.244256 0.235260 0.302271 0.234643 0.216028 0.230803 0.232723 0.233361 0.216582 0.215912 0.335254 0.358464 0.223197 0.00000 -1.72824449e+00 8.02107296e-02 3.12559521e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3928 0.2039 0.7944 4.4687 -108.6462 -121.4398 -122.6994 -5.3440 -0.6117 7.9818 8.9489 -3.8447 -5.1042 -5.3440 -0.6117 7.9818 -106.7462 35.1702 -5.7416 -19.7297 -8.5857 -47.3871 -31.1368 11.6641 -29.0738 -6.3875 -7187.8334 -2341.1594 -686.5146 48.2289 270.6719 53.0343 126.4398 421.6139 48.1898 -1323.7925 -1331.3353 -523.5914 56.1017 166.3735 -46.5990 0 -917.3633063 7.945E-9 1.483E-5 6.653299,-2.8584267,-3.7948723,-3.9731002,-0.4547724,5.9342578 C01 [X(C17H18N2O2)] -1.7282445 0.0802107 0.3125595 @ -0.000008066 -0.000005805 0.000036299 0.000008000 -0.000007738 -0.000002538 0.000005895 -0.000002560 0.000010848 0.000011470 -0.000001550 -0.000008883 -0.000084123 -0.000040909 0.000026176 -0.000023928 -0.000017128 0.000001928 0.000066258 0.000022687 -0.000068110 0.000019205 0.000004643 -0.000006853 0.000006346 0.000011130 0.000000829 0.000004707 0.000040171 0.000008417 -0.000011719 0.000003358 -0.000009278 0.000004042 -0.000005425 -0.000004358 -0.000010821 0.000004822 0.000003869 -0.000009349 -0.000000896 0.000004891 0.000002579 -0.000007039 -0.000001747 -0.000002055 0.000005746 -0.000006020 0.000007545 -0.000008060 0.000006414 0.000004578 -0.000001285 0.000008910 -0.000000118 0.000003756 0.000002374 0.000005295 -0.000003334 0.000000255 -0.000004570 -0.000003053 -0.000003196 0.000010259 -0.000000097 0.000001430 0.000006023 0.000007443 -0.000001377 -0.000000043 -0.000003823 -0.000005231 0.000002399 -0.000000625 0.000000804 -0.000000690 0.000000858 0.000000466 -0.000000504 0.000001595 -0.000000983 -0.000002817 0.000000497 0.000000795 -0.000004551 0.000000869 0.000001638 -0.000000395 0.000001420 -0.000004462 0.000001300 0.000004676 -0.000006689 0.000003460 -0.000002598 0.000002254 0.000000681 0.000002011 0.000002923 0.000001967 -0.000001287 0.000001411 -0.000002426 -0.000001418 -0.000001404 -0.000001064 -0.000002950 -0.000000788 -0.000004924 0.000007543 0.000001292 -0.000000247 -0.000001050 0.000004203 0.000000402 -0.000004594 0.000003490 264.1940999999998 AuxInfo=1/0/N:11,18,21,16,17,19,20,12,13,14,15,6,8,9,7,5,10,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,20.1,21.1/rA:39O1O1NNCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s5s6;s5;s3;s2s4s5;s3;s8;s8;s9;s9;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s4;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000266177 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:11,18,21,16,17,19,20,12,13,14,15,6,8,9,7,5,10,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,20.1,21.1/rA:39O1O1NNCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s5s6;s5;s3;s2s4s5;s3;s8;s8;s9;s9;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s4;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8684.inp" -scrdir="/scratch/" chk=000266177-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 000266177 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000160 0.000049 0.092884 0.027563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.031594e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1570.1065225839 246 576 246 75 75 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 39 39 39 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 0 264.1940999999998 AuxInfo=1/0/N:11,18,21,16,17,19,20,12,13,14,15,6,8,9,7,5,10,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,20.1,21.1/rA:39O1O1NNCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s5s6;s5;s3;s2s4s5;s3;s8;s8;s9;s9;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s4;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.774462 0.000000 2.869540 4.279750 0.000000 3.834373 2.324538 5.660045 0.000000 2.475052 2.460666 3.906907 2.500402 0.000000 2.463450 3.212260 1.449527 4.560362 2.594718 0.000000 1.251981 2.956451 2.531365 3.480122 1.560916 1.541271 0.000000 3.042336 3.777003 5.070285 2.864760 1.522144 3.863653 2.605618 0.000000 3.443305 5.584408 1.407611 6.749386 4.771025 2.491440 3.352829 5.671479 0.000000 3.188164 1.268880 4.489463 1.371888 1.565263 3.301353 2.479691 2.620075 5.631591 0.000000 3.447275 4.336272 1.470321 5.850916 4.659032 2.499672 3.335158 5.926272 2.494292 4.788398 0.000000 4.367947 4.617369 6.063241 3.756569 2.533814 4.762271 3.774369 1.420393 6.575189 3.560196 7.051443 0.000000 2.983208 4.605937 5.573606 3.220771 2.581481 4.618499 3.138736 1.422398 6.049518 3.386462 6.309319 2.445577 0.000000 4.507861 6.719715 2.462515 7.929223 6.116812 3.799045 4.633467 7.010074 1.429625 6.857213 2.881299 7.966460 7.255427 0.000000 3.676381 6.083515 2.481114 6.987670 4.725592 2.918542 3.519868 5.328522 1.430419 5.906327 3.814058 6.020549 5.729245 2.447046 0.000000 5.335116 5.921996 7.273965 4.699716 3.843285 6.050266 4.963386 2.464238 7.648797 4.788751 8.287449 1.412209 2.828944 9.001165 6.955675 0.000000 4.273884 5.912333 6.869486 4.282806 3.871837 5.935635 4.496549 2.459729 7.199810 4.659719 7.665162 2.817566 1.413691 8.376734 6.702093 2.442931 0.000000 5.301851 6.477359 7.630128 4.923079 4.371424 6.554937 5.261582 2.850017 7.931169 5.244383 8.561356 2.448451 2.455555 9.191343 7.266853 1.414297 1.413784 0.000000 5.495177 8.009522 3.752764 9.093705 7.149758 4.960044 5.699553 7.867475 2.469167 8.049258 4.288890 8.730409 8.035612 1.409433 2.816857 9.642856 9.016655 9.779311 0.000000 4.843498 7.487443 3.764083 8.292649 6.012374 4.326952 4.845366 6.427574 2.468650 7.262700 4.958876 7.014855 6.702729 2.815542 1.409098 7.784514 7.501262 8.013891 2.429445 0.000000 5.658524 8.364026 4.280065 9.275865 7.126583 5.193183 5.809172 7.635169 2.872869 8.246603 5.171278 8.331194 7.812285 2.458361 2.459176 9.115950 8.641632 9.264909 1.413651 1.414078 0.000000 3.306933 2.622328 3.998890 3.216553 1.106776 2.557540 2.159384 2.154642 4.843269 2.117057 4.884257 2.590902 3.462808 6.241417 4.703265 3.999065 4.608846 4.829179 7.249369 5.986167 7.161221 0.000000 3.176409 3.821341 2.121694 5.106790 2.827813 1.108995 2.164000 3.913720 2.693906 3.827419 3.399650 4.516547 4.847754 4.078105 2.646218 5.783582 6.042951 6.449662 5.041167 3.980016 5.021941 2.424218 0.000000 3.134424 2.442224 2.113498 4.252459 2.700687 1.111048 2.119045 4.173520 3.378866 2.914985 2.629773 5.015576 5.059871 4.547993 3.956482 6.386876 6.420112 6.993804 5.802014 5.353161 6.156410 2.518327 1.765774 0.000000 3.471401 3.452865 2.108147 5.112002 4.273444 2.522142 3.203066 5.646067 3.397171 4.075835 1.101936 6.777925 6.101412 3.965611 4.578734 8.062632 7.502402 8.382956 5.372759 5.836322 6.187141 4.514564 3.526853 2.228175 0.000000 4.530912 5.098512 2.142192 6.817949 5.608240 3.270938 4.341329 6.924125 2.862578 5.705989 1.108241 7.977919 7.380124 2.865837 4.248173 9.244961 8.733636 9.586390 4.215894 5.246357 5.254372 5.693900 3.986220 3.277878 1.786812 0.000000 3.364446 4.899366 2.141551 6.075597 5.074602 3.213072 3.650022 6.184695 2.794565 5.192236 1.108031 7.422045 6.319000 2.885535 4.103361 8.562125 7.625325 8.656202 4.200709 5.109008 5.170649 5.498979 4.161085 3.501832 1.787420 1.798453 0.000000 4.870762 4.512132 6.086030 4.099301 2.721121 4.703393 4.030737 2.180716 6.649020 3.673378 7.110597 1.097272 3.440939 8.073842 6.097540 2.174803 3.914826 3.440056 8.863695 7.124477 8.465408 2.317982 4.294456 4.820890 6.802365 7.942901 7.632379 0.000000 2.350148 4.503739 5.166340 3.216219 2.796437 4.423699 2.887663 2.178606 5.663876 3.383487 5.724950 3.436395 1.093988 6.749160 5.541375 3.922292 2.180641 3.446384 7.572822 6.530258 7.497134 3.835590 4.873210 4.893695 5.541877 6.824441 5.581108 4.344382 0.000000 4.854077 6.749242 2.706423 8.077690 6.518085 4.152620 5.018805 7.534443 2.193824 7.030416 2.526542 8.580627 7.758573 1.093540 3.447051 9.674143 8.951929 9.846657 2.161955 3.908837 3.438117 6.690345 4.627871 4.702237 3.615053 2.257813 2.407924 8.685553 7.155825 0.000000 3.361243 5.576993 2.747900 6.333812 3.942641 2.599349 2.991663 4.430604 2.201679 5.269892 4.195488 4.996899 4.961067 3.451060 1.094248 5.930839 5.897066 6.337184 3.910010 2.156091 3.435076 3.843145 2.081464 3.641176 4.744429 4.773411 4.581240 5.045210 4.947369 4.372540 0.000000 6.348784 6.685018 8.099035 5.559879 4.709068 6.837683 5.883577 3.453060 8.438453 5.624982 9.169868 2.175684 3.924557 9.809265 7.657007 1.095632 3.438259 2.180876 10.401610 8.419402 9.790615 4.668462 6.444292 7.134675 8.943808 10.083773 9.511544 2.499261 5.017818 10.522743 6.595204 0.000000 4.707917 6.673375 7.443794 4.929380 4.752175 6.656679 5.173408 3.448476 7.701861 5.432366 8.150634 3.913280 2.173356 8.768141 7.240573 3.437352 1.095771 2.178790 9.346031 7.944803 8.988885 5.580995 6.854107 7.188760 8.031277 9.237649 7.968380 5.010533 2.504732 9.315055 6.538277 4.346402 0.000000 6.298449 7.545159 8.661786 5.893142 5.466929 7.619793 6.327173 3.945580 8.889522 6.305943 9.606398 3.442265 3.448157 10.117550 8.154473 2.181787 2.182035 1.095565 10.625315 8.793533 10.035865 5.901298 7.484386 8.083312 9.452478 10.635092 9.661149 4.345393 4.351606 10.803021 7.235933 2.515648 2.513630 0.000000 6.393757 8.880228 4.624857 10.000058 8.156072 5.923023 6.671501 8.896461 3.453778 8.976748 4.906460 9.798673 9.006782 2.164425 3.913319 10.704761 9.983309 10.795188 1.096546 3.428197 2.179162 8.283526 6.068876 6.698666 6.008257 4.674850 4.704080 9.945875 8.478934 2.469272 5.006421 11.478316 10.253545 11.627477 0.000000 5.366019 8.024679 4.641652 8.664120 6.304399 4.957695 5.328046 6.505353 3.453316 7.683469 5.928513 6.907043 6.778289 3.911946 2.163651 7.527472 7.405738 7.766562 3.427921 1.096543 2.179302 6.223821 4.442857 5.994852 6.736979 6.268762 6.101011 7.015271 6.748243 5.005274 2.459276 8.064448 7.856660 8.457873 4.342229 0.000000 4.603129 2.561741 6.267472 1.019665 3.437950 5.251768 4.299283 3.880258 7.444958 2.064077 6.251075 4.703013 4.155366 8.553576 7.812700 5.591117 5.139099 5.782707 9.778601 9.143312 10.063358 4.065707 5.876584 4.794492 5.395676 7.163793 6.454408 4.979707 4.054168 8.591226 7.219185 6.400881 5.692658 6.696261 10.638345 9.573203 0.000000 3.890417 3.238006 6.091598 1.020237 2.654395 4.986750 3.701403 2.439463 7.035574 2.091876 6.420338 3.286506 2.507555 8.239027 7.111472 3.996238 3.383369 4.039122 9.308145 8.335553 9.372332 3.471574 5.444856 4.874252 5.798958 7.443021 6.557651 3.857510 2.651485 8.480668 6.395344 4.900981 4.001858 4.962636 10.237828 8.607394 1.767906 0.000000 6.636484 9.437862 5.374851 10.286345 8.112127 6.262849 6.831037 8.519947 3.967692 9.283101 6.237646 9.149753 8.641706 3.451624 3.451719 9.838984 9.365634 9.945352 2.186884 2.186578 1.094823 8.137901 6.033775 7.234429 7.267503 6.273317 6.188234 9.298371 8.350958 4.340362 4.334688 10.468032 9.660179 10.644985 2.521914 2.520910 11.094152 10.333850 0.000000 C17H18N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:11,18,21,16,17,19,20,12,13,14,15,6,8,9,7,5,10,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,20.1,21.1/rA:39O1O1NNCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;s1s5s6;s5;s3;s2s4s5;s3;s8;s8;s9;s9;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s4;s4;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4963031 0.1712991 0.1395545 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= 13203 NPrTT= 67656 LenC2= 11457 LenP2D= 36389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.25D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -916.962434184980 -917.079802688675 -0.117368503695 -917.188814841425 -0.109012152750 -916.566327316005 0.622487525420 -917.316761385307 -0.750434069302 -917.359245722896 -0.042484337589 -917.363018263321 -0.003772540425 -917.363226507338 -0.000208244017 -917.363252203902 -0.000025696564 -917.363256729492 -0.000004525591 -917.363245420608 0.000011308884 -917.363250449129 -0.000005028521 -917.363249642097 0.000000807032 -917.363250569741 -0.000000927644 -917.363250598250 -0.000000028509 -917.363250599201 -0.000000000951 -917.363250599316 -0.000000000116 -917.363250599326 -0.000000000010 -917.363250599 18 9.127478108524e+02 -5.276826065304e+03 1.876608481268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 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= 760000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.14D+02 1.03D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.12D+02 2.15D+00. 117 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 4.97D-01 9.92D-02. 117 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.53D-04 8.46D-04. 87 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.11D-08 1.92D-05. 4 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 4.44D-12 2.10D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.10D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 562 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.364 8.053 213.590 11.323 1.851 151.050 390.765 31.241 407.763 35.119 -8.144 323.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4689.100S Sun Mar 4 08:27:28 2018 -18.77383 -18.75062 -14.03793 -14.01576 -10.02648 -10.00479 -9.94384 -9.94273 -9.93575 -9.93553 -9.92167 -9.92078 -9.91966 -9.91930 -9.91916 -9.91478 -9.89114 -9.89068 -9.88776 -9.88572 -9.88171 -0.97362 -0.96202 -0.86332 -0.84656 -0.79395 -0.75324 -0.73812 -0.69196 -0.68783 -0.66654 -0.66237 -0.64986 -0.60009 -0.56526 -0.56140 -0.55296 -0.53088 -0.52148 -0.50894 -0.49023 -0.47634 -0.47027 -0.44723 -0.43973 -0.43190 -0.42138 -0.41322 -0.40486 -0.39658 -0.38887 -0.38407 -0.38177 -0.37304 -0.36546 -0.36347 -0.36256 -0.35280 -0.34273 -0.33897 -0.33626 -0.32411 -0.31818 -0.31280 -0.31164 -0.30160 -0.28372 -0.24871 -0.24640 -0.24572 -0.24009 -0.22020 -0.21299 -0.20943 -0.15596 -0.08233 -0.05499 -0.05319 -0.03321 -0.02085 -0.00600 0.05245 0.07334 0.07735 0.07985 0.08700 0.09746 0.10098 0.10890 0.11345 0.12044 0.12140 0.12377 0.13082 0.14188 0.14330 0.14842 0.14985 0.15122 0.15461 0.16481 0.16751 0.17640 0.18492 0.19403 0.20338 0.20928 0.21133 0.21599 0.22099 0.23266 0.24100 0.24936 0.25716 0.26374 0.26784 0.26945 0.27763 0.28250 0.29306 0.29322 0.30542 0.30797 0.32419 0.32669 0.33185 0.33633 0.33870 0.34586 0.34847 0.35428 0.36269 0.36898 0.37366 0.37782 0.38172 0.38440 0.38848 0.38901 0.39315 0.40341 0.40599 0.41421 0.41882 0.42689 0.43028 0.43077 0.43535 0.44328 0.44614 0.45475 0.45882 0.46674 0.47204 0.48248 0.49275 0.49606 0.51734 0.51896 0.52255 0.53404 0.55969 0.57215 0.57587 0.57697 0.60419 0.60768 0.61259 0.62659 0.63549 0.63578 0.65485 0.66583 0.66707 0.68146 0.68596 0.72378 0.73046 0.75915 0.76246 0.77544 0.80627 0.81777 0.83933 0.85194 0.88500 0.89750 0.90463 0.90857 0.91581 0.92738 0.93697 0.94549 0.95057 0.98038 0.99147 1.01211 1.01478 1.02086 1.02530 1.04101 1.05696 1.07452 1.08933 1.10581 1.11179 1.11520 1.13181 1.15632 1.17707 1.18399 1.19512 1.22800 1.24217 1.30370 1.31766 1.34384 1.35370 1.37055 1.41982 1.48777 1.50647 1.57558 1.66907 1.77260 22.29144 22.32772 22.42253 22.51176 22.53941 22.54416 22.55854 22.57371 22.57731 22.62371 22.62747 22.65357 22.67005 22.68200 22.70204 22.76378 22.79131 31.44557 31.56949 41.52169 41.57355 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 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.182402 -0.270466 -0.137734 -0.593080 -0.447036 -0.617194 0.243529 0.436753 0.457333 0.203918 -0.660026 -0.438445 -0.404342 -0.374681 -0.346664 -0.222731 -0.236207 -0.239633 -0.228030 -0.239592 -0.270232 0.251578 0.256933 0.314726 0.240113 0.224819 0.244207 0.235270 0.302252 0.234676 0.216040 0.230827 0.232708 0.233370 0.216591 0.215935 0.335253 0.358469 0.223194 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N C C C C C C C C C C C C C C C C C -0.182402 -0.270466 -0.137734 0.100643 -0.195457 -0.045535 0.243529 0.436753 0.457333 0.203918 0.049113 -0.203175 -0.102090 -0.140005 -0.130624 0.008096 -0.003498 -0.006264 -0.011439 -0.023657 -0.047038 0.00000 -1.75490761e+00 -4.68954659e-02 -9.80841459e-02 2.45363694e+02 8.05277996e+00 2.13590112e+02 1.13229567e+01 1.85098299e+00 1.51049607e+02 -7.3173 -5.4475 -0.0001 0.0007 0.0008 1.6583 17.2909 19.8634 31.3244 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5649 19.6398 31.2547 41.7380 56.4911 58.8233 86.4998 101.5016 126.6335 138.5494 159.0148 197.7233 220.1122 257.9656 271.1261 304.5906 333.3111 350.9530 387.7567 405.7241 413.2699 465.6223 473.1804 498.9839 511.9141 521.5958 542.2141 589.1018 591.5171 614.1381 614.9686 625.9462 672.1797 689.5379 707.6919 721.5500 753.7231 755.3372 763.1223 808.9822 829.6246 846.1240 859.7850 866.9647 873.0361 929.8379 947.8769 953.8775 973.1176 976.3226 981.6679 988.2491 998.8446 1001.5082 1025.0750 1030.8878 1038.7502 1066.3564 1084.6944 1094.5404 1111.3306 1116.8167 1171.6729 1174.1986 1193.6476 1200.7837 1203.1993 1205.6748 1226.5927 1276.3038 1281.2139 1326.9214 1336.6350 1337.7523 1346.7465 1368.7476 1381.2242 1384.7790 1433.2587 1442.9028 1450.9570 1462.7495 1474.0380 1481.6112 1494.0938 1508.7881 1573.9241 1579.1262 1587.5986 1609.0142 1622.2602 1636.9280 1650.7798 2950.0199 2954.6214 3004.1341 3013.7190 3020.8900 3096.0640 3117.6810 3120.8422 3127.7630 3130.8800 3144.0979 3150.6311 3159.6793 3159.9163 3170.3227 3170.6215 3501.6174 3656.2809 5.3720 4.3262 3.5745 6.8226 4.4208 5.4338 3.8783 4.0655 7.3216 4.8251 1.6903 2.0266 5.0777 3.6563 3.6905 5.0656 5.6082 6.3877 3.4593 2.8563 2.9682 3.5441 2.2285 3.5655 2.7681 2.5426 3.3577 1.4727 1.5721 5.5656 6.3043 4.8153 2.4421 1.8179 1.9107 4.2547 1.9093 2.0580 4.5979 1.2639 3.9684 3.8416 1.2703 1.5225 4.4780 1.6800 2.6070 1.3851 1.3772 4.2278 1.5399 3.7479 2.8570 1.4527 2.8081 2.1119 2.2054 1.9356 1.6292 1.6323 1.2961 1.7101 1.0524 1.0600 1.1151 1.1514 2.0595 1.3206 1.6600 1.8053 1.8435 1.3871 2.5892 1.4905 1.4667 2.4715 6.0332 6.7265 1.1958 2.1114 1.9493 1.2705 1.0547 2.2556 1.3024 1.8143 1.5288 5.9922 5.7776 5.8938 5.9986 3.3895 8.2416 1.0443 1.0534 1.0978 1.0834 1.1015 1.0968 1.0878 1.0843 1.0887 1.0870 1.0929 1.0921 1.0947 1.0962 1.0992 1.0987 1.0453 1.1043 0.0009 0.0010 0.0021 0.0070 0.0083 0.0111 0.0171 0.0247 0.0692 0.0546 0.0252 0.0467 0.1449 0.1434 0.1598 0.2769 0.3671 0.4635 0.3064 0.2770 0.2987 0.4527 0.2940 0.5231 0.4274 0.4076 0.5816 0.3011 0.3241 1.2368 1.4047 1.1116 0.6501 0.5093 0.5638 1.3051 0.6391 0.6918 1.5776 0.4873 1.6093 1.6204 0.5533 0.6742 2.0109 0.8558 1.3801 0.7425 0.7684 2.3744 0.8743 2.1566 1.6794 0.8585 1.7385 1.3223 1.4020 1.2968 1.1294 1.1521 0.9431 1.2567 0.8512 0.8610 0.9360 0.9782 1.7566 1.1311 1.4715 1.7326 1.7829 1.4389 2.7254 1.5715 1.5673 2.7281 6.7816 7.5997 1.4473 2.5899 2.4179 1.6016 1.3502 2.9173 1.7130 2.4335 2.2313 8.8038 8.5799 8.9901 9.3013 5.3511 13.2324 5.3548 5.4179 5.8375 5.7978 5.9225 6.1946 6.2295 6.2223 6.2749 6.2780 6.3654 6.3872 6.4392 6.4490 6.5096 6.5075 7.5515 8.6978 0.3959 1.8765 1.3733 4.3238 4.6297 4.2861 0.9186 3.1363 3.0028 2.3400 0.4718 1.7159 2.3695 6.1782 0.7049 1.2491 7.2384 10.8223 2.6142 0.3057 0.0854 14.7289 3.1242 11.2051 12.3002 16.8307 20.0742 53.4156 118.0048 1.0819 0.9854 17.7066 51.3136 42.3283 50.9755 10.9987 73.9801 17.6209 14.7084 0.4939 7.5142 15.9645 1.6605 6.9321 4.2578 6.7303 48.4023 2.3295 2.4386 6.1865 1.2900 9.1941 35.5894 2.6937 37.8003 31.0134 11.6247 6.6101 9.2304 3.2781 1.5418 33.3891 0.2549 0.1477 0.8990 0.7236 3.1427 155.5830 32.2471 12.6311 50.6453 25.8878 146.6714 10.5321 10.4572 92.1125 4.8985 9.1211 17.6744 9.6697 2.7642 15.4202 8.6506 37.0066 7.2782 200.4392 126.1876 12.6159 6.6087 30.2260 194.2075 283.0735 64.2557 78.6554 15.9377 13.0569 8.2084 38.6407 15.5371 7.0485 8.6483 10.9079 1.1132 25.2656 49.7468 38.1934 14.2795 16.8954 4.7994 47.8577 76.9704 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.14 0.02 -0.06 0.06 0.03 0.02 0.05 0.00 -0.10 -0.01 -0.07 0.01 0.06 0.00 0.01 0.11 0.01 0.01 0.11 0.01 0.07 0.01 0.00 -0.05 0.00 -0.01 -0.05 0.04 -0.01 0.08 0.02 0.02 0.15 -0.07 0.00 0.05 0.04 0.01 -0.05 -0.09 0.01 -0.12 0.03 -0.03 0.21 -0.13 0.00 0.11 -0.01 0.01 0.19 -0.10 0.01 -0.11 -0.14 0.00 -0.19 -0.03 -0.03 -0.18 -0.11 -0.01 0.02 0.06 0.01 -0.03 0.15 -0.01 0.03 0.14 0.06 0.13 0.07 0.02 0.11 -0.03 0.04 0.06 -0.01 0.02 0.16 -0.10 -0.01 -0.01 0.11 0.02 0.01 -0.11 0.02 -0.12 0.09 -0.04 0.27 -0.20 -0.01 0.10 0.01 0.02 0.24 -0.14 0.01 -0.11 -0.21 0.02 -0.24 0.00 -0.04 -0.14 -0.02 -0.08 -0.09 -0.02 -0.09 -0.24 -0.15 -0.01 0.04 0.06 -0.04 -0.09 0.01 -0.03 0.01 0.02 -0.10 0.11 -0.04 0.21 0.00 0.01 -0.01 0.00 0.00 -0.08 0.02 0.03 -0.04 0.02 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