Gaussian 09 GINC-KIMIK2073 CBGUSER 000046610 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.2047999999998 1 1 AuxInfo=1/0/N:14,22,7,8,20,18,19,15,16,12,17,11,5,9,10,13,6,21,4,3,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.4,21.1/rA:45OO1N4NCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s6;s5;s6;s9;s1s11;s9;s10;s10;s12s13;s15;s16;s18s19;s1s2s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s11;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2888.inp" -scrdir="/scratch/" chk=000046610.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000046610 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 18 18 19 19 20 22 22 22 13 21 21 5 6 7 8 21 22 42 10 23 24 9 11 25 26 27 28 29 30 12 14 15 16 13 31 17 32 17 33 34 35 18 36 19 37 38 20 39 20 40 41 43 44 45 1.361 1.4084 1.2274 1.5273 1.5307 1.5259 1.5261 1.3796 1.4444 1.0154 1.5004 1.086 1.1007 1.3546 1.3568 1.0935 1.0966 1.0948 1.097 1.0971 1.0927 1.3948 1.4936 1.3904 1.3906 1.395 1.08 1.3948 1.0868 1.395 1.1012 1.092 1.082 1.3949 1.0838 1.3949 1.0864 1.0866 1.3948 1.086 1.395 1.0861 1.086 1.0926 1.0927 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 5 5 5 6 6 7 21 21 22 3 3 3 10 10 23 3 3 9 3 3 3 25 25 26 3 3 3 28 28 29 6 6 12 5 5 15 6 6 13 9 9 17 1 1 11 9 9 9 33 33 34 10 10 18 10 10 19 12 12 13 15 15 20 16 16 20 18 18 19 1 1 2 4 4 4 43 43 44 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 6 7 8 7 8 8 22 42 42 10 23 24 23 24 24 9 11 11 25 26 27 26 27 27 28 29 30 29 30 30 12 14 14 15 16 16 13 31 31 17 32 32 11 17 17 33 34 35 34 35 35 18 36 36 19 37 37 13 38 38 20 39 39 20 40 40 19 41 41 2 4 4 43 44 45 44 45 45 114.949 112.209 108.1521 108.1233 108.7554 108.7664 110.8488 123.5669 118.2228 118.2103 113.0661 113.327 105.6489 112.322 108.5171 103.116 117.8377 116.1409 126.0214 111.1254 107.5842 111.2738 105.8191 113.4705 107.1642 109.1566 107.401 112.7698 106.6427 112.3305 108.2338 117.015 124.0141 118.9709 119.6841 119.6864 120.6294 116.9614 128.3338 114.6952 120.0017 121.0316 118.9664 120.0131 119.9905 119.9964 107.5104 112.2853 118.306 102.9185 101.1559 112.6492 119.6934 121.9224 118.3629 119.6795 121.3365 118.9783 120.0041 119.6371 120.3587 119.9962 120.0118 119.9912 119.9991 120.0143 119.9862 120.0023 119.9981 119.9994 123.6438 110.7516 125.6045 108.1785 108.1767 111.4169 109.3135 109.8599 109.8443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 21 21 13 13 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 22 22 42 42 21 21 21 42 42 42 3 3 23 23 24 24 3 3 11 11 3 3 9 9 6 6 14 14 6 6 6 12 12 12 5 5 16 16 5 5 15 15 6 6 31 31 9 9 32 32 1 1 11 11 10 10 36 36 10 10 37 37 15 15 39 39 16 16 40 40 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 13 13 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 21 21 21 21 22 22 22 22 22 22 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 17 2 4 10 23 24 10 23 24 10 23 24 9 11 9 11 9 11 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 2 1 2 43 44 45 43 44 45 15 16 15 16 15 16 12 14 12 14 13 31 13 31 17 32 17 32 33 34 35 33 34 35 18 36 18 36 19 37 19 37 1 17 1 17 13 38 13 38 12 38 12 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 41 90.0112 -89.9994 -0.125 -179.9953 59.9984 -69.2876 178.5376 179.9547 50.6686 -61.5062 -59.9525 170.7614 58.5866 59.514 -120.3956 -60.0905 119.9999 179.0898 -0.8198 -9.6954 105.7097 -137.1862 112.4058 -132.1891 -15.085 -128.0646 -12.6594 104.4446 -170.4401 -55.1879 63.9664 67.4695 -177.2782 -58.1239 -52.0535 63.1988 -177.6469 -179.9954 0.1374 -0.1068 -179.9741 -121.6401 120.0521 -0.7838 58.4713 -59.8364 179.3277 -89.9781 89.9949 39.8203 -140.2067 153.1619 -26.865 -179.9087 0.0973 -0.0091 179.997 179.9124 -1.2834 0.0113 178.8155 0.0086 179.7886 -179.9971 -0.2171 162.0117 -85.4902 48.4113 -17.9821 94.516 -131.5825 179.9918 -1.7157 0.019 178.3115 -179.9857 0.8963 -0.0129 -179.1309 179.9764 -0.013 1.0089 -178.9806 -0.0113 179.9724 -179.7958 0.1878 -179.9759 0.0405 0.0135 -179.97 -0.0142 179.6521 -178.3672 1.2991 0.002 -179.7939 179.1408 -0.6551 0.0034 179.8958 -179.663 0.2295 0.0027 -179.8897 179.7986 -0.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 14336 LenP2D= 45435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 3.77D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00326 0.00410 0.00459 0.00492 0.00806 0.01104 0.01255 0.01403 0.01621 0.01663 0.01774 0.01945 0.02041 0.02133 0.02153 0.02156 0.02157 0.02159 0.02167 0.02184 0.02190 0.02208 0.02242 0.02276 0.02410 0.02481 0.02830 0.03324 0.04760 0.05030 0.05289 0.05406 0.05612 0.05910 0.05934 0.06026 0.06048 0.06616 0.06751 0.07401 0.07501 0.07770 0.09365 0.12992 0.14072 0.15304 0.15645 0.15819 0.15874 0.15946 0.15959 0.15993 0.15995 0.15999 0.16000 0.16003 0.16007 0.16010 0.16014 0.16029 0.16058 0.16087 0.16176 0.16294 0.16398 0.17307 0.21150 0.21797 0.21980 0.22013 0.22360 0.23000 0.23325 0.23932 0.24008 0.24653 0.24791 0.25146 0.25526 0.27113 0.28143 0.30083 0.30521 0.32529 0.33356 0.33424 0.33596 0.33766 0.33985 0.34040 0.34084 0.34296 0.34366 0.34446 0.34508 0.34583 0.34670 0.34871 0.35030 0.35206 0.35216 0.35254 0.35274 0.35305 0.35424 0.35611 0.36280 0.36624 0.39144 0.40382 0.42313 0.42400 0.42792 0.44448 0.45078 0.45880 0.46192 0.46453 0.46483 0.46738 0.47285 0.47606 0.49190 0.49832 0.52779 0.71153 0.83949 0.91174 RFO step: Lambda=-5.41702283D-08. 1 2 3 0.00130033 0.00000121 0.00000000 0.00000092 0.00000006 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 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.65630 2.73668 2.37240 3.00618 2.91003 2.89769 2.89220 2.57165 2.77857 1.93039 2.85112 2.07535 2.08602 2.70099 2.66588 2.06806 2.08051 2.07892 2.07782 2.08046 2.07222 2.69269 2.88556 2.68404 2.68477 2.66968 2.05460 2.65188 2.06962 2.66398 2.08273 2.08403 2.09148 2.66630 2.07142 2.66765 2.07403 2.06554 2.67303 2.06871 2.67267 2.06846 2.06905 2.08608 2.08628 2.07972 2.15678 1.93591 1.90290 1.87470 1.92821 1.96999 1.84874 2.13670 2.05189 2.09459 2.00071 1.83425 1.81892 1.94979 1.95000 1.90138 2.12885 2.02728 2.12695 1.92482 1.89597 1.89209 1.90943 1.91914 1.92221 1.91000 1.87450 1.92730 1.91727 1.93175 1.90213 2.01736 2.25007 2.01512 2.10632 2.09664 2.07902 2.09553 2.15070 2.03695 2.15969 2.05633 2.06714 2.18239 2.00643 2.09431 1.90619 2.01437 1.94658 1.85377 1.85567 1.87868 2.10061 2.09451 2.08803 2.10324 2.09487 2.08483 2.07243 2.11926 2.09150 2.09660 2.09218 2.09432 2.09331 2.09368 2.09613 2.09344 2.09523 2.09442 2.17899 1.86815 2.23604 1.93201 1.93268 1.89422 1.90450 1.89977 1.90010 -0.06077 3.09214 0.01637 -3.12543 1.14797 -0.99950 -2.99841 -3.00816 1.12755 -0.87136 -1.01235 3.12336 1.12445 1.16800 -1.95850 -0.94419 2.21250 -3.01042 0.14626 -0.96072 1.13178 -3.06270 1.17099 -3.01970 -0.93099 -2.97332 -0.88083 1.20788 -3.11236 -1.03181 1.04020 1.03146 3.11201 -1.09917 -1.08060 0.99994 3.07196 -3.13967 0.00171 0.00637 -3.13544 -2.09075 2.07783 -0.00687 1.04629 -1.06832 3.13017 -1.47163 1.72345 0.61238 -2.47573 2.74745 -0.34066 -3.12474 0.05734 0.00090 -3.10020 3.13756 -0.00771 0.01104 -3.13422 -0.00903 3.14076 3.09767 -0.03572 -2.81444 -0.72813 1.42280 0.36760 2.45391 -1.67834 -3.10750 0.02466 -0.01886 3.11330 3.10490 -0.01276 0.01596 -3.10170 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0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00007 -0.00009 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00006 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00161 -0.00153 -0.00026 -0.00026 -0.00079 -0.00077 -0.00079 -0.00071 -0.00069 -0.00071 -0.00083 -0.00081 -0.00083 0.00005 0.00024 -0.00007 0.00012 0.00000 0.00020 -0.00242 -0.00221 -0.00236 -0.00249 -0.00228 -0.00243 -0.00240 -0.00220 -0.00234 -0.00063 -0.00072 -0.00067 -0.00049 -0.00058 -0.00053 -0.00054 -0.00064 -0.00058 -0.00037 -0.00036 0.00021 0.00022 0.00042 0.00045 0.00046 -0.00017 -0.00014 -0.00014 -0.00004 0.00001 0.00001 0.00006 -0.00011 -0.00007 0.00009 0.00012 -0.00012 -0.00009 -0.00018 -0.00053 0.00002 -0.00033 0.00011 0.00014 0.00009 0.00011 0.00049 0.00048 0.00061 0.00052 0.00050 0.00064 0.00006 0.00005 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00018 0.00009 0.00051 0.00042 -0.00001 -0.00003 -0.00003 -0.00006 -0.00018 -0.00015 -0.00010 -0.00007 -0.00004 -0.00005 -0.00003 -0.00004 -0.00001 0.00003 -0.00001 0.00003 0.00004 0.00005 0.00005 0.00005 -0.00002 -0.00002 -0.00006 -0.00006 2.65629 2.73653 2.37240 3.00615 2.91005 2.89751 2.89229 2.57170 2.77854 1.93038 2.85113 2.07534 2.08602 2.70106 2.66589 2.06800 2.08051 2.07895 2.07782 2.08046 2.07221 2.69260 2.88556 2.68402 2.68476 2.66960 2.05452 2.65189 2.06962 2.66392 2.08274 2.08399 2.09150 2.66626 2.07142 2.66763 2.07402 2.06553 2.67303 2.06872 2.67266 2.06845 2.06904 2.08608 2.08628 2.07972 2.15661 1.93573 1.90304 1.87470 1.92828 1.97011 1.84858 2.13667 2.05192 2.09459 2.00069 1.83434 1.81901 1.94973 1.94996 1.90134 2.12886 2.02731 2.12691 1.92496 1.89595 1.89206 1.90954 1.91904 1.92212 1.91003 1.87449 1.92729 1.91719 1.93177 1.90218 2.01738 2.24997 2.01519 2.10635 2.09659 2.07902 2.09552 2.15053 2.03712 2.15967 2.05634 2.06715 2.18226 2.00652 2.09435 1.90618 2.01436 1.94658 1.85377 1.85558 1.87879 2.10059 2.09448 2.08807 2.10325 2.09486 2.08483 2.07242 2.11927 2.09149 2.09662 2.09225 2.09423 2.09330 2.09368 2.09614 2.09344 2.09523 2.09443 2.17899 1.86822 2.23598 1.93201 1.93266 1.89424 1.90449 1.89978 1.90010 -0.06238 3.09061 0.01611 -3.12568 1.14718 -1.00027 -2.99920 -3.00887 1.12686 -0.87207 -1.01318 3.12255 1.12362 1.16805 -1.95826 -0.94426 2.21262 -3.01042 0.14646 -0.96314 1.12957 -3.06505 1.16850 -3.02198 -0.93341 -2.97573 -0.88303 1.20554 -3.11299 -1.03253 1.03953 1.03097 3.11142 -1.09970 -1.08114 0.99931 3.07137 -3.14004 0.00135 0.00658 -3.13521 -2.09033 2.07828 -0.00641 1.04612 -1.06846 3.13004 -1.47167 1.72346 0.61239 -2.47567 2.74734 -0.34072 -3.12465 0.05746 0.00078 -3.10029 3.13738 -0.00823 0.01106 -3.13455 -0.00892 3.14090 3.09776 -0.03561 -2.81395 -0.72766 1.42342 0.36812 2.45441 -1.67770 -3.10744 0.02472 -0.01885 3.11331 3.10487 -0.01278 0.01598 -3.10168 3.13832 -0.01521 0.00049 3.13015 0.00496 -3.13632 3.13828 -0.00300 3.13821 -0.00369 0.00740 -3.13450 0.00851 3.13589 -3.12368 0.00370 -0.00274 -3.13228 3.11506 -0.01449 0.00495 3.13198 -3.12241 0.00462 -0.00783 -3.13486 3.12170 -0.00533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000011 0.005538 0.001300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.984180e-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 R41 R42 R43 R44 R45 R46 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 18 18 19 19 20 22 22 22 13 21 21 5 6 7 8 21 22 42 10 23 24 9 11 25 26 27 28 29 30 12 14 15 16 13 31 17 32 17 33 34 35 18 36 19 37 38 20 39 20 40 41 43 44 45 1.4057 1.4482 1.2554 1.5908 1.5399 1.5334 1.5305 1.3609 1.4704 1.0215 1.5087 1.0982 1.1039 1.4293 1.4107 1.0944 1.101 1.1001 1.0995 1.1009 1.0966 1.4249 1.527 1.4203 1.4207 1.4127 1.0872 1.4033 1.0952 1.4097 1.1021 1.1028 1.1068 1.4109 1.0961 1.4117 1.0975 1.093 1.4145 1.0947 1.4143 1.0946 1.0949 1.1039 1.104 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 5 5 5 6 6 7 21 21 22 3 3 3 10 10 23 3 3 9 3 3 3 25 25 26 3 3 3 28 28 29 6 6 12 5 5 15 6 6 13 9 9 17 1 1 11 9 9 9 33 33 34 10 10 18 10 10 19 12 12 13 15 15 20 16 16 20 18 18 19 1 1 2 4 4 4 43 43 44 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 6 7 8 7 8 8 22 42 42 10 23 24 23 24 24 9 11 11 25 26 27 26 27 27 28 29 30 29 30 30 12 14 14 15 16 16 13 31 31 17 32 32 11 17 17 33 34 35 34 35 35 18 36 36 19 37 37 13 38 38 20 39 39 20 40 40 19 41 41 2 4 4 43 44 45 44 45 45 123.5741 110.9192 109.028 107.4123 110.478 112.8723 105.9249 122.4241 117.5644 120.011 114.6323 105.0951 104.2165 111.7145 111.7267 108.9413 121.9741 116.1548 121.8653 110.2842 108.6311 108.409 109.4022 109.9588 110.1348 109.4351 107.4012 110.4259 109.8516 110.6814 108.984 115.5862 128.9194 115.4578 120.683 120.1284 119.1188 120.0652 123.226 116.7085 123.7409 117.819 118.4385 125.0417 114.9601 119.995 109.2166 115.4147 111.5308 106.2129 106.3222 107.6404 120.3559 120.0065 119.6354 120.5067 120.027 119.4522 118.7412 121.4247 119.8341 120.1262 119.8733 119.9955 119.938 119.9589 120.0996 119.9455 120.048 120.0013 124.8469 107.0374 128.1157 110.6958 110.7345 108.5305 109.1199 108.8487 108.8677 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 21 21 13 13 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 22 22 42 42 21 21 21 42 42 42 3 3 23 23 24 24 3 3 11 11 3 3 9 9 6 6 14 14 6 6 6 12 12 12 5 5 16 16 5 5 15 15 6 6 31 31 9 9 32 32 1 1 11 11 10 10 36 36 10 10 37 37 15 15 39 39 16 16 40 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 13 13 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 21 21 21 21 22 22 22 22 22 22 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 17 2 4 10 23 24 10 23 24 10 23 24 9 11 9 11 9 11 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 2 1 2 43 44 45 43 44 45 15 16 15 16 15 16 12 14 12 14 13 31 13 31 17 32 17 32 33 34 35 33 34 35 18 36 18 36 19 37 19 37 1 17 1 17 13 38 13 38 12 38 12 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 -3.4816 177.1668 0.9379 -179.0738 65.774 -57.2672 -171.7962 -172.3549 64.604 -49.9251 -58.0035 178.9554 64.4263 66.9215 -112.2137 -54.098 126.7668 -172.4845 8.3803 -55.045 64.8461 -175.4795 67.0928 -173.016 -53.3417 -170.3589 -50.4678 69.2066 -178.3249 -59.1184 59.5992 59.0983 178.3048 -62.9776 -61.9139 57.2926 176.0102 -179.8899 0.0978 0.365 -179.6473 -119.7911 119.0508 -0.3933 59.9479 -61.2102 179.3457 -84.318 98.7465 35.0866 -141.8488 157.4173 -19.5182 -179.0345 3.2856 0.0515 -177.6285 179.7687 -0.4416 0.6325 -179.5778 -0.5175 179.9522 177.4835 -2.0469 -161.2557 -41.719 81.5205 21.0618 140.5986 -96.1619 -178.0464 1.4131 -1.0804 178.3791 177.8978 -0.7309 0.9145 -177.7141 179.8019 -0.8768 -0.0012 179.3201 0.2845 -179.6961 179.8121 -0.1684 179.8166 -0.2025 0.4296 -179.5896 0.4899 179.6759 -178.9716 0.2143 -0.1563 -179.4681 178.4802 -0.8316 0.2812 179.4465 -178.9037 0.2616 -0.4473 -179.613 178.8635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 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5.838770 5.244882 5.979588 5.297248 7.296381 4.289881 3.581189 3.669271 2.402262 3.009927 0.000000 5.861403 6.249662 2.129318 7.348839 2.625529 3.425504 2.744113 1.097101 4.572811 3.211168 3.721110 5.762873 5.113520 4.974742 4.467545 3.119790 5.985778 5.394182 4.343991 5.343475 6.367146 8.284443 3.599168 2.304284 3.315274 2.362869 3.595625 1.759631 0.000000 4.419985 4.535866 2.194035 5.696244 2.777507 2.744802 3.482870 1.092714 4.032286 2.658118 2.543627 4.944781 3.829173 4.868477 3.577454 2.582221 4.863392 4.260831 3.467442 4.215078 4.710485 6.561206 3.817713 3.063109 4.209975 3.530061 4.062337 1.818846 1.774222 0.000000 2.534730 3.431112 2.752037 4.169336 3.874293 2.196581 3.828147 2.280594 3.427093 3.870962 1.080013 3.866450 2.090757 4.711838 4.228107 4.242316 3.356038 4.879713 4.891882 5.180522 3.187222 5.312248 4.654521 4.514436 4.778524 4.082638 3.856252 2.118306 3.341974 2.010704 0.000000 4.527432 5.053371 4.635010 6.436839 5.055525 3.343422 4.985209 5.825781 2.165570 5.362735 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1.094894 6.852490 8.095417 5.925300 5.927649 8.091926 7.961143 8.434605 7.020830 6.486778 5.239668 5.918308 8.212200 8.230885 7.455495 8.813870 4.341620 4.340495 7.926976 2.510037 2.510725 0.000000 2.308151 3.223142 7.182203 1.021518 8.099358 6.047040 8.219304 6.945867 6.569524 7.675640 4.712513 5.823430 3.710928 8.070269 7.130881 8.230737 4.437935 7.166560 8.265119 7.748960 2.044995 2.169781 8.470094 8.987216 8.749692 9.006217 7.841460 6.553898 7.987169 6.451020 4.616362 6.533149 8.350703 8.730457 8.521158 6.973148 8.878963 4.173947 7.035332 8.921220 8.053196 0.000000 4.281552 3.689731 8.350015 2.127868 9.392026 7.547772 9.295408 7.672226 8.373936 8.976457 6.153927 7.892286 5.575445 9.884719 8.732640 9.218470 6.590616 8.718405 9.208856 8.957066 3.205243 1.103908 9.983774 10.092158 10.040374 9.884865 8.807260 7.092782 8.558867 7.167773 5.654077 8.719910 10.354442 10.473975 10.206430 8.807581 9.658460 6.514584 8.779302 9.627591 9.191742 2.560776 0.000000 4.278986 3.683534 8.328889 2.128428 9.105328 7.541461 9.498563 7.677344 8.382646 8.418879 6.139289 7.910609 5.577537 9.907147 8.020334 8.554960 6.609102 7.738304 8.294869 7.878227 3.201586 1.104011 9.707561 9.849048 10.208656 10.075040 9.207317 7.336806 8.556957 6.959274 5.619790 8.746970 10.324067 10.383415 10.408792 8.194927 9.115790 6.543422 7.696594 8.665378 7.940463 2.568250 1.798842 0.000000 3.955933 2.490966 7.227445 2.098022 8.144711 6.655060 8.289137 6.373308 7.688954 7.621625 5.274320 7.467229 5.047517 9.189487 7.511590 7.685664 6.293666 7.448119 7.627742 7.503962 2.551972 1.100541 8.856888 8.765108 9.111203 8.760816 7.942024 5.914684 7.180349 5.742806 4.550327 8.421092 9.770623 9.618577 9.579659 7.766858 8.074669 6.483972 7.654151 7.962531 7.746281 3.025067 1.792986 1.793282 0.000000 0.3214698 0.2078052 0.1621396 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= 260 260 260 260 260 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 14147 LenP2D= 44512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.36D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 261 261 262 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -957.691277568509 -957.622327840180 0.068949728329 -957.982473878687 -0.360146038507 -957.914207986177 0.068265892510 -958.096138435179 -0.181930449002 -958.134159435691 -0.038021000512 -958.134951060793 -0.000791625102 -958.135359471347 -0.000408410554 -958.135382226511 -0.000022755164 -958.135618049216 -0.000235822705 -958.135619638331 -0.000001589115 -958.135619340628 0.000000297703 -958.135621494558 -0.000002153930 -958.135621599269 -0.000000104711 -958.135621607454 -0.000000008185 -958.135621607588 -0.000000000134 -958.135621607671 -0.000000000083 -958.135621607646 0.000000000025 -958.135621608 18 9.548902563880e+02 -5.946817749816e+03 2.165754959179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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. -1.60264142e+00 1.44386873e+00 1.61553664e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027957527 0.007330106 0.020794791 -0.023721525 -0.021578715 -0.021888872 0.010554493 0.007745344 -0.002773308 -0.023371402 0.020581183 -0.001174916 -0.018756333 -0.026088292 0.007207237 -0.040008105 -0.022843731 0.040647363 -0.006237079 0.002157519 0.027129601 -0.016223837 0.006574433 0.013783184 -0.015537274 0.021739250 -0.032729030 -0.007732951 0.022209122 0.002782775 0.044807527 -0.003495232 0.006682683 0.010808454 0.003032307 -0.005714026 -0.020710813 0.012220490 -0.014828588 0.004167659 0.020408150 -0.032852983 0.004856917 -0.001884128 -0.014385813 -0.002315411 -0.011616698 0.009535404 0.008925621 0.004322199 -0.009514461 0.005377630 -0.000433311 -0.010915909 -0.000931543 -0.009534249 0.008936025 0.005976257 -0.010484044 -0.003432452 0.042774638 -0.011791145 0.015615634 0.005419553 -0.001234705 0.001697352 0.007136838 0.009217493 -0.005383691 -0.000735268 0.001381967 0.007209277 0.000860547 0.001046418 -0.003911166 -0.000523844 0.000003499 0.005127082 0.000114904 0.000282485 -0.004036317 0.003606640 0.000823681 -0.000925147 -0.004091355 -0.001232854 0.000251505 0.000237087 0.000331323 -0.003826981 -0.002944894 -0.002991101 0.003719317 -0.002695162 0.002703847 -0.003890461 0.002751231 0.001744573 -0.004707315 -0.007356922 -0.005661917 -0.000212995 -0.006938194 -0.003957776 0.008072003 -0.000032231 0.006937736 -0.002991384 -0.004746398 0.001355317 0.005239769 0.005594225 -0.000061944 -0.001161306 0.002982410 -0.000446881 -0.004877217 -0.000652029 -0.004846719 0.003515330 0.002458693 -0.005199727 -0.001539386 0.000671193 0.005157981 0.002306711 0.003658436 -0.008585178 0.004685456 0.008204265 -0.004255139 -0.004775190 -0.003640173 -0.001082938 -0.002489586 0.044807527 0.012611441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.180766680008 -958.180776014434 -0.000009334426 -958.180775908671 0.000000105763 -958.180776045220 -0.000000136549 -958.180776054567 -0.000000009347 -958.180776056239 -0.000000001672 -958.180776056413 -0.000000000174 -958.180776056419 -0.000000000006 -958.180776056 8 9.533381599207e+02 -5.836959322561e+03 2.111894232520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234100 IEndB= 234100 NGot= 402653184 MDV= 402506747 LenX= 402506747 LenY= 402435550 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.921265 -18.856245 -14.264364 -14.137141 -10.156848 -10.093986 -10.091134 -10.088086 -10.080363 -10.074912 -10.054126 -10.037991 -10.031809 -10.031264 -10.027754 -10.022900 -10.021944 -10.020906 -10.020363 -10.015081 -10.014714 -10.014255 -1.121038 -1.057576 -1.047766 -0.960338 -0.910543 -0.894981 -0.837098 -0.832977 -0.820644 -0.805099 -0.786946 -0.772099 -0.768887 -0.746773 -0.725544 -0.685872 -0.671851 -0.659783 -0.653667 -0.640926 -0.625911 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13230 0.85939 0.94397 0.89481 1.08009 1.18945 1.17340 0.29530 0.38768 0.36545 1.13250 0.85921 0.97199 0.85484 1.19252 1.12167 1.07547 0.36699 0.39966 0.31101 1.15953 0.83068 0.82536 0.86020 0.99393 0.98468 0.98372 0.20256 0.18591 0.19590 1.15910 0.83127 0.82313 0.69644 0.96025 1.11499 1.05034 0.11587 0.35206 0.25708 1.17440 0.81390 0.73386 0.73837 0.80217 0.87706 0.92931 0.12283 0.11826 0.26206 1.17441 0.81379 0.75183 0.41297 0.83797 0.88368 0.82772 -0.17068 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AuxInfo=1/0/N:14,22,7,8,20,18,19,15,16,12,17,11,5,9,10,13,6,21,4,3,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.4,21.1/rA:45OO1N4NCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s6;s5;s6;s9;s1s11;s9;s10;s10;s12s13;s15;s16;s18s19;s1s2s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s11;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000046610 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H23N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 1 1 AuxInfo=1/0/N:14,22,7,8,20,18,19,15,16,12,17,11,5,9,10,13,6,21,4,3,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.4,21.1/rA:45OO1N4NCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s6;s5;s6;s9;s1s11;s9;s10;s10;s12s13;s15;s16;s18s19;s1s2s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s11;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18757.inp" -scrdir="/scratch/" chk=000046610-Freq.chk nprocshared=8 mem=31GB #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 000046610 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000451 0.000081 0.102752 0.025830 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.755409e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1813.5461703031 266 620 266 80 80 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 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2.767283 2.482341 3.671969 0.000000 3.666597 5.291975 3.859474 5.925220 4.511839 2.415031 4.416434 4.960861 1.424907 4.911118 2.790790 0.000000 1.405656 2.946290 3.822335 3.605354 4.766043 2.445989 4.811208 4.171505 2.873091 4.741968 1.412731 2.420562 0.000000 5.788313 6.767994 3.207009 7.985810 3.457286 2.667728 3.152110 4.707824 1.526973 4.447429 3.938161 2.496503 4.391407 0.000000 5.234661 5.384119 3.409311 6.800399 2.545719 3.316913 4.778463 3.995705 3.770643 1.420332 3.639661 4.408383 4.332997 4.420663 0.000000 6.490397 5.687583 3.530438 7.625864 2.539014 4.322476 4.755296 3.354693 5.266052 1.420719 4.595607 6.238782 5.719705 5.809986 2.449426 0.000000 2.373937 4.336674 4.361846 4.610012 5.161831 2.824299 5.142902 5.101580 2.494182 5.281753 2.444252 1.403313 1.409719 3.828961 4.682436 6.460913 0.000000 5.608045 5.653548 4.678368 6.842321 3.840909 4.524459 6.111900 4.983694 5.014044 2.456345 4.519314 5.416138 5.006306 5.750998 1.410942 2.824927 5.438197 0.000000 6.798486 5.947455 4.770035 7.666993 3.838364 5.308591 6.095990 4.489696 6.219206 2.459155 5.322801 6.989336 6.248357 6.877837 2.828673 1.411660 7.030428 2.449161 0.000000 6.390042 5.926937 5.240537 7.283157 4.346907 5.391062 6.673729 5.190290 6.113715 2.838708 5.287642 6.636356 5.931373 6.853676 2.448468 2.446602 6.581205 1.414509 1.414316 0.000000 1.448190 1.255421 5.344537 1.360860 6.312841 4.426889 6.429614 4.944179 5.271978 5.953612 3.018946 4.928722 2.514879 6.794889 5.672763 6.440334 3.744005 5.890763 6.636991 6.372192 0.000000 3.676659 2.935113 7.655321 1.470358 8.578815 6.878289 8.723192 6.982933 7.752170 8.052209 5.468405 7.328582 4.952793 9.275638 7.769344 8.257756 6.047101 7.679542 8.177210 7.885331 2.481863 0.000000 6.236239 6.415142 2.155621 8.128073 1.098228 2.726259 2.748841 3.435784 2.856450 2.169911 3.933314 4.138952 4.946817 2.680157 2.731709 3.380844 5.036334 4.104191 4.563170 4.852325 6.824385 9.188101 0.000000 6.873743 6.406548 2.147490 8.456723 1.103876 3.475262 2.612926 2.703783 4.161840 2.174376 4.438590 5.506103 5.728162 4.175086 3.440595 2.665646 6.183616 4.605967 4.061506 4.854597 7.115537 9.297123 1.792114 0.000000 6.490476 6.644521 2.170821 8.400927 2.730994 2.827014 1.094372 3.411767 2.864998 4.191006 4.136498 4.223610 5.162736 2.416897 4.898621 5.201146 5.205956 6.296415 6.536179 7.002285 7.079155 9.460864 2.486423 2.863256 0.000000 6.891974 6.399369 2.154548 8.469189 2.791846 3.468764 1.100958 2.571589 4.138375 4.148535 4.453637 5.492888 5.737265 4.098762 5.246898 4.710426 6.182472 6.522363 6.101206 6.885727 7.122634 9.303630 3.174741 2.404234 1.791720 0.000000 5.741593 5.590299 2.151045 7.405425 3.498342 2.688273 1.100116 2.730982 3.246896 4.739748 3.539350 4.375653 4.603191 3.511496 5.495450 5.566460 4.961518 6.789421 6.849513 7.380365 6.114216 8.347244 3.715065 3.652077 1.797170 1.804498 0.000000 4.753187 3.671180 2.161307 5.868623 3.486232 2.793128 2.679290 1.099537 4.118793 4.034821 2.728637 5.028395 4.017162 5.035365 4.871685 4.402909 5.021513 5.830323 5.448344 6.080337 4.570266 6.527866 4.282283 3.692579 3.722220 2.894398 2.500715 0.000000 6.127390 4.991271 2.135941 7.278032 2.688229 3.484201 2.608511 1.100934 4.711761 3.292452 3.858516 5.893866 5.266953 5.267717 4.522631 3.330119 6.151081 5.485905 4.556310 5.500948 5.963755 7.876991 3.665576 2.408622 3.573436 2.250676 3.056094 1.800884 0.000000 4.680732 3.505334 2.171699 5.742155 2.736740 2.837775 3.420619 1.096570 4.226795 2.630901 2.671879 5.121192 3.994185 5.204387 3.486287 2.766596 5.064078 4.236662 3.671543 4.314230 4.444522 6.374346 3.726169 3.081069 4.282281 3.587374 3.743069 1.806404 1.788844 0.000000 2.714433 2.061408 2.726579 4.023238 3.779531 2.202981 3.909118 2.354379 3.483111 3.718034 1.087245 3.876837 2.135090 4.860707 3.897816 4.324619 3.405493 4.606061 4.976340 5.098138 2.664373 4.929687 4.407998 4.502329 4.637767 4.533537 3.812559 2.222287 3.429636 2.027084 0.000000 4.525428 6.330208 4.751435 6.759753 5.260928 3.408336 5.130660 5.962914 2.164804 5.708742 3.885964 1.095198 3.407368 2.624939 5.112886 7.085938 2.152333 6.090900 7.822573 7.390870 5.870121 8.199166 4.700647 6.229768 4.737745 6.209489 5.103931 6.047407 6.843779 6.164396 4.971803 0.000000 6.141674 7.423345 4.231033 8.391000 4.326734 3.504662 4.253201 5.722496 2.157356 5.132936 4.624189 2.549597 4.800094 1.102134 4.845640 6.536434 3.947192 6.067131 7.487881 7.288452 7.292516 9.750102 3.441288 5.091906 3.474881 5.185767 4.570845 6.052173 6.319960 6.124282 5.625067 2.225542 0.000000 6.431161 7.154849 3.066978 8.565777 2.850680 2.995788 3.025975 4.591145 2.234563 3.920671 4.360503 3.384441 5.032803 1.102819 4.054492 5.231398 4.644690 5.417081 6.346999 6.425793 7.320626 9.792738 1.890600 3.442178 2.198067 3.767122 3.698216 5.123316 4.968893 5.075634 5.153284 3.577715 1.763417 0.000000 6.264800 7.168013 3.527758 8.422705 4.043143 3.158160 2.987008 4.951527 2.190215 5.229581 4.410721 3.078935 4.892788 1.106767 5.386425 6.518178 4.356082 6.748035 7.683073 7.782368 7.231656 9.688511 3.367530 4.573276 2.148572 3.907151 3.131563 5.112711 5.431944 5.630546 5.282301 3.141793 1.767840 1.783510 0.000000 4.959620 5.570752 3.422193 6.777440 2.760607 2.958878 4.658023 4.333475 3.020592 2.185425 3.441771 3.525785 3.921230 3.623952 1.096147 3.445540 3.962167 2.172975 3.924679 3.438981 5.665631 7.900917 2.568720 3.790484 4.596337 5.309106 5.308503 5.090067 4.976417 4.008486 3.993464 4.115474 3.895837 3.393589 4.664395 0.000000 7.134613 6.093754 3.638820 8.201907 2.750238 4.740017 4.618863 3.232935 5.761699 2.187138 5.091528 6.866425 6.345183 6.198739 3.446776 1.097531 7.143377 3.922158 2.172779 3.437677 6.983493 8.747890 3.694099 2.438180 5.154998 4.325140 5.443174 4.272056 2.854772 2.849620 4.719611 7.732532 7.029233 5.562858 6.762832 4.357341 0.000000 2.567471 4.855048 5.454563 4.584180 6.218344 3.917334 6.205130 6.151200 3.482458 6.253365 3.433731 2.182539 2.171447 4.677491 5.516910 7.412421 1.093038 6.113683 7.869052 7.287060 4.014569 6.054241 6.049532 7.255818 6.228133 7.255541 5.969000 6.018616 7.214759 6.059871 4.298332 2.494933 4.599966 5.545153 5.172840 4.761732 8.145906 0.000000 5.634235 6.021452 5.465217 6.848928 4.718094 5.050750 6.884265 5.869998 5.335373 3.446778 4.953286 5.474236 5.147397 6.091320 2.174357 3.919576 5.407378 1.094717 3.441103 2.178879 6.043852 7.740582 4.818061 5.564216 6.987660 7.398952 7.503634 6.636061 6.465439 5.128177 5.155945 6.029416 6.229058 5.863529 7.142827 2.498230 5.016692 5.913102 0.000000 7.612819 6.504693 5.602952 8.255266 4.713170 6.259598 6.857840 5.112952 7.244150 3.449454 6.209893 8.036820 7.162333 7.895573 3.923162 2.175807 8.029004 3.441706 1.094579 2.179709 7.288470 8.598382 5.500858 4.751003 7.366592 6.729791 7.598683 6.031720 5.022354 4.285072 5.733798 8.893718 8.541607 7.333223 8.657038 5.019086 2.497971 8.861038 4.346393 0.000000 6.953608 6.467632 6.304805 7.609298 5.441686 6.382841 7.754203 6.177865 7.082969 3.933592 6.154586 7.486463 6.664730 7.859113 3.440105 3.438666 7.320630 2.179589 2.178915 1.094893 6.852490 8.095418 5.925300 5.927649 8.091926 7.961143 8.434605 7.020829 6.486778 5.239669 5.918308 8.212200 8.230885 7.455494 8.813870 4.341620 4.340494 7.926976 2.510037 2.510725 0.000000 2.308150 3.223142 7.182204 1.021518 8.099358 6.047040 8.219304 6.945867 6.569523 7.675639 4.712513 5.823430 3.710928 8.070270 7.130881 8.230736 4.437935 7.166560 8.265119 7.748960 2.044995 2.169781 8.470094 8.987215 8.749692 9.006218 7.841460 6.553898 7.987169 6.451020 4.616362 6.533148 8.350703 8.730457 8.521158 6.973148 8.878963 4.173946 7.035332 8.921220 8.053196 0.000000 4.281552 3.689731 8.350016 2.127869 9.392026 7.547772 9.295409 7.672226 8.373936 8.976458 6.153927 7.892286 5.575445 9.884719 8.732640 9.218470 6.590616 8.718405 9.208856 8.957066 3.205243 1.103908 9.983774 10.092158 10.040375 9.884866 8.807260 7.092782 8.558867 7.167773 5.654077 8.719910 10.354442 10.473976 10.206430 8.807582 9.658460 6.514584 8.779302 9.627592 9.191743 2.560776 0.000000 4.278986 3.683535 8.328890 2.128429 9.105328 7.541461 9.498564 7.677344 8.382646 8.418879 6.139290 7.910610 5.577537 9.907148 8.020334 8.554960 6.609102 7.738304 8.294869 7.878226 3.201585 1.104012 9.707561 9.849048 10.208656 10.075041 9.207317 7.336806 8.556957 6.959274 5.619790 8.746969 10.324067 10.383415 10.408792 8.194927 9.115790 6.543422 7.696593 8.665378 7.940463 2.568250 1.798843 0.000000 3.955933 2.490968 7.227446 2.098022 8.144712 6.655061 8.289138 6.373308 7.688954 7.621625 5.274321 7.467229 5.047517 9.189487 7.511590 7.685665 6.293666 7.448119 7.627742 7.503962 2.551972 1.100541 8.856889 8.765108 9.111203 8.760817 7.942024 5.914685 7.180350 5.742807 4.550327 8.421092 9.770623 9.618578 9.579659 7.766858 8.074670 6.483971 7.654151 7.962532 7.746281 3.025067 1.792986 1.793282 0.000000 C18H23N2O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:14,22,7,8,20,18,19,15,16,12,17,11,5,9,10,13,6,21,4,3,2,1/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,20.4,21.1/rA:45OO1N4NCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s6;s5;s6;s9;s1s11;s9;s10;s10;s12s13;s15;s16;s18s19;s1s2s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s11;s12;s14;s14;s14;s15;s16;s17;s18;s19;s20;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3214699 0.2078052 0.1621396 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= 15931 NPrTT= 80731 LenC2= 14147 LenP2D= 44512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.36D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 262 262 262 262 262 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -957.758249863643 -957.661612997803 0.096636865840 -958.032468262732 -0.370855264929 -957.920359181979 0.112109080752 -958.131772778104 -0.211413596125 -958.178580517371 -0.046807739267 -958.180055768055 -0.001475250684 -958.180492645387 -0.000436877332 -958.180538828955 -0.000046183568 -958.180709249057 -0.000170420102 -958.180707776951 0.000001472106 -958.180710304051 -0.000002527100 -958.180710353766 -0.000000049715 -958.180710424733 -0.000000070967 -958.180710434771 -0.000000010038 -958.180710435206 -0.000000000435 -958.180710435227 -0.000000000021 -958.180710435265 -0.000000000038 -958.180710435 18 9.533385364443e+02 -5.836960009615e+03 2.111894592432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640285340. IVT= 235076 IEndB= 235076 NGot= 4160749568 MDV= 3529981177 LenX= 3529981177 LenY= 3529909980 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063459. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 3.60D+02 9.96D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.19D+02 2.89D+00. 135 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 3.50D-01 5.55D-02. 135 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.24D-04 8.24D-04. 75 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 1.89D-08 1.09D-05. 7 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 1.12D-12 1.03D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 6.56D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 625 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.451 -26.028 218.659 21.804 16.796 185.027 386.204 -54.716 384.982 73.037 58.855 369.642 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3698.500S 2017-05-14T01:00:50.000+02:00 -18.92127 -18.85623 -14.26437 -14.13714 -10.15683 -10.09399 -10.09112 -10.08808 -10.08037 -10.07492 -10.05411 -10.03798 -10.03180 -10.03124 -10.02775 -10.02290 -10.02194 -10.02090 -10.02036 -10.01509 -10.01472 -10.01426 -1.12103 -1.05758 -1.04776 -0.96033 -0.91052 -0.89498 -0.83710 -0.83298 -0.82064 -0.80510 -0.78695 -0.77210 -0.76888 -0.74677 -0.72554 -0.68587 -0.67185 -0.65978 -0.65366 -0.64092 -0.62590 -0.60356 -0.59930 -0.58401 -0.56306 -0.55469 -0.54731 -0.54122 -0.52894 -0.52393 -0.52154 -0.51837 -0.51141 -0.50827 -0.50056 -0.49424 -0.49275 -0.48414 -0.48405 -0.48272 -0.48048 -0.47718 -0.46821 -0.45160 -0.44625 -0.44447 -0.43720 -0.43360 -0.42775 -0.41694 -0.41079 -0.40083 -0.35852 -0.34091 -0.33815 -0.33723 -0.33296 -0.31685 -0.17511 -0.16626 -0.16221 -0.14816 -0.10907 -0.09866 -0.07074 -0.06761 -0.06409 -0.05994 -0.04550 -0.03539 -0.03001 -0.02577 -0.01930 -0.01163 -0.00470 -0.00189 0.00659 0.00992 0.01647 0.02002 0.02245 0.02612 0.03330 0.03793 0.04272 0.04448 0.04815 0.05363 0.05627 0.05863 0.06305 0.06524 0.07636 0.08497 0.08684 0.09150 0.09546 0.10708 0.11570 0.12546 0.12916 0.13661 0.13883 0.14444 0.15109 0.15698 0.16235 0.16589 0.17115 0.17479 0.17910 0.18219 0.18475 0.19173 0.19781 0.20120 0.20386 0.20757 0.21404 0.22405 0.23127 0.23342 0.24039 0.24653 0.24921 0.25380 0.26360 0.26810 0.27150 0.27430 0.28070 0.28482 0.29301 0.29777 0.29967 0.30332 0.31341 0.31555 0.32542 0.33173 0.33820 0.34357 0.34743 0.35900 0.36870 0.38078 0.39721 0.40207 0.41444 0.42116 0.43099 0.43304 0.44713 0.45337 0.48133 0.48887 0.49654 0.50265 0.51180 0.51297 0.51966 0.53940 0.55123 0.56327 0.58394 0.59502 0.60111 0.60737 0.63838 0.64673 0.66661 0.67896 0.70661 0.71248 0.72659 0.74594 0.74698 0.76111 0.76588 0.80690 0.81047 0.81311 0.82045 0.83238 0.85136 0.85378 0.85756 0.87697 0.89122 0.91963 0.92705 0.93975 0.95705 0.97005 0.97601 0.97929 0.98620 0.98685 1.00709 1.02193 1.03509 1.05098 1.06274 1.06459 1.06882 1.08396 1.09274 1.10854 1.12623 1.15300 1.17100 1.17736 1.24370 1.25041 1.26067 1.28421 1.31734 1.36654 1.40230 1.49891 1.62486 1.65492 22.17476 22.22700 22.26177 22.39864 22.42575 22.43628 22.44902 22.45298 22.46081 22.46475 22.50135 22.50858 22.54975 22.56213 22.58480 22.59232 22.66683 22.67852 31.36625 31.37168 41.41970 41.42969 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.321874 -0.286024 -0.222760 -0.360590 -0.571869 0.387271 -0.592107 -0.626603 0.327011 0.488070 -0.425710 -0.336818 0.328106 -0.836880 -0.354565 -0.394538 -0.417816 -0.224147 -0.226103 -0.217808 0.312721 -0.601633 0.266342 0.271254 0.292787 0.254958 0.279736 0.284077 0.249380 0.304521 0.332474 0.252216 0.267278 0.222061 0.258241 0.249277 0.238838 0.280738 0.248162 0.250346 0.253991 0.348097 0.249670 0.248668 0.271553 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C C C C C C C C C -0.321874 -0.286024 -0.222760 -0.012493 -0.034273 0.387271 0.235373 0.211376 0.327011 0.488070 -0.093235 -0.084602 0.328106 -0.089301 -0.105287 -0.155700 -0.137078 0.024015 0.024242 0.036183 0.312721 0.168258 1.00000 9.89273629e-01 -9.52777493e-01 7.43748104e-01 2.27450513e+02 -2.60278227e+01 2.18658953e+02 2.18035739e+01 1.67955868e+01 1.85027164e+02 -11.3287 -0.0006 0.0002 0.0004 2.0158 7.2024 20.5823 20.8826 32.4759 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4596 20.8436 32.1564 52.9869 65.8085 72.9530 89.3718 103.2307 109.7979 147.5108 169.0060 193.3611 198.7996 215.9295 240.3379 255.8232 268.1721 290.0550 316.5187 336.6849 345.1346 354.5184 358.0653 366.3303 397.3288 404.3024 431.5162 461.0362 476.7020 513.2176 541.7230 568.2434 582.7656 616.7482 623.9571 634.6704 654.3269 678.9994 697.6811 707.6528 709.5252 739.4478 746.8893 790.5325 824.3546 838.0422 839.1303 858.4996 862.0633 908.9815 917.2372 937.5764 954.7523 970.4842 971.6598 987.2997 990.9650 996.2512 1013.8473 1027.3844 1038.5796 1053.8610 1064.7031 1089.4428 1097.6761 1125.8778 1130.4146 1148.2735 1158.6066 1170.6951 1177.1825 1182.7785 1191.6507 1194.7253 1210.0826 1223.7835 1231.9917 1268.2284 1304.1189 1331.9986 1341.3685 1352.4381 1388.5500 1411.0877 1413.7324 1419.7259 1434.9489 1442.3210 1444.4307 1454.1371 1458.7113 1462.0794 1471.5149 1480.6885 1483.2995 1485.1281 1490.7849 1492.0157 1501.3554 1513.8055 1516.4133 1568.9191 1592.5563 1611.0579 1624.2962 1713.5567 2986.1844 2998.8733 3033.8008 3037.5579 3041.6066 3068.1060 3084.9200 3094.7518 3119.5463 3127.8753 3131.7215 3134.5195 3138.8763 3145.1057 3147.2714 3148.9766 3161.7073 3167.7676 3176.9875 3183.3171 3191.7389 3215.7905 3564.8522 4.0078 5.1831 2.7643 4.5883 3.9959 1.3700 4.2351 3.7782 3.3809 1.5646 2.1495 2.8433 4.0220 2.5747 1.7176 3.4593 1.9575 4.8186 3.1495 3.9539 4.0947 2.6195 2.2546 1.6122 2.4202 2.7335 2.8414 3.1668 3.0611 3.1653 4.2319 3.9739 5.0228 6.1932 1.3670 2.6017 6.2260 10.0327 4.2983 2.7503 2.5292 2.5131 4.4404 2.5714 3.8193 1.6458 2.5734 1.3089 3.1999 2.1434 2.2246 1.4387 2.0816 2.0419 1.3533 1.4533 5.0642 1.4516 1.3381 2.2198 1.5428 4.6518 3.0410 1.4425 1.3957 1.2888 1.7108 1.7061 1.2893 2.1874 1.4839 1.0587 1.6416 1.1115 2.0510 2.6733 3.8755 1.6072 1.4053 1.2854 1.4077 3.2371 7.5107 1.2811 1.6770 1.7071 1.1655 1.2279 1.9730 1.0763 1.2714 1.1074 1.1406 1.0417 1.1362 1.9522 1.3917 1.2495 1.0949 1.1512 1.4483 6.5098 5.8776 6.0213 6.6971 9.1927 1.0415 1.0348 1.0338 1.0408 1.0580 1.0941 1.1032 1.0979 1.0901 1.1000 1.0921 1.0968 1.1049 1.1040 1.0903 1.0900 1.0955 1.1053 1.1014 1.0964 1.1003 1.0910 1.0775 0.0010 0.0013 0.0017 0.0076 0.0102 0.0043 0.0199 0.0237 0.0240 0.0201 0.0362 0.0626 0.0937 0.0707 0.0585 0.1334 0.0829 0.2389 0.1859 0.2641 0.2874 0.1940 0.1703 0.1275 0.2251 0.2633 0.3117 0.3966 0.4098 0.4912 0.7317 0.7560 1.0050 1.3880 0.3136 0.6174 1.5705 2.7252 1.2327 0.8115 0.7502 0.8096 1.4594 0.9468 1.5292 0.6810 1.0676 0.5684 1.4011 1.0435 1.1027 0.7451 1.1180 1.1331 0.7528 0.8346 2.9301 0.8489 0.8104 1.3805 0.9805 3.0440 2.0311 1.0088 0.9908 0.9625 1.2880 1.3254 1.0197 1.7663 1.2115 0.8726 1.3735 0.9348 1.7695 2.3588 3.4658 1.5231 1.4082 1.3437 1.4923 3.4886 8.5320 1.5030 1.9748 2.0273 1.4139 1.5049 2.4253 1.3408 1.5940 1.3948 1.4552 1.3456 1.4729 2.5369 1.8224 1.6388 1.4541 1.5544 1.9622 9.4410 8.7829 9.2080 10.4105 15.9035 5.4720 5.4830 5.6060 5.6582 5.7669 6.0678 6.1858 6.1951 6.2504 6.3406 6.3108 6.3495 6.4140 6.4341 6.3629 6.3683 6.4521 6.5351 6.5499 6.5458 6.6041 6.6475 8.0679 0.4429 0.1052 6.2384 1.7459 0.0346 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