Gaussian 09 GINC-KIMIK2032 CBGUSER 000115300 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.15809999999988 0 1 AuxInfo=1/0/N:12,13,18,11,17,19,6,16,7,10,15,5,8,14,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35OOOO1C3CC3C3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s5;s8;s7;s6;s6;s2s9s10;s3s8;s11;s15s16;s16;s4s10;s6;s11;s12;s12;s12;s13;s13;s13;s17;s18;s18;s18;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5401.inp" -scrdir="/scratch/" chk=000115300.chk nprocshared=4 mem=7GB #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 000115300 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 13 15 16 16 17 18 18 18 19 9 33 14 34 15 35 19 6 7 9 12 13 20 8 11 10 15 14 14 19 16 21 22 23 24 25 26 27 17 17 18 28 29 30 31 32 1.3728 1.0034 1.346 1.0736 1.3802 0.9905 1.2358 1.5193 1.4537 1.374 1.5331 1.5331 1.1254 1.4229 1.4239 1.4422 1.4336 1.4514 1.3878 1.465 1.3812 1.095 1.0942 1.0948 1.1002 1.0942 1.1002 1.0948 1.382 1.4182 1.4929 1.085 1.1 1.0982 1.0999 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 15 6 6 7 5 5 5 12 12 13 5 5 8 7 7 10 1 1 5 8 8 14 7 7 16 6 6 6 22 22 23 6 6 6 25 25 26 2 2 9 3 3 8 11 11 17 15 15 16 16 16 16 29 29 30 4 4 10 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 33 34 35 7 9 9 12 13 20 13 20 20 8 11 11 10 15 15 5 14 14 14 19 19 16 21 21 22 23 24 23 24 24 25 26 27 26 27 27 9 10 10 8 17 17 17 18 18 16 28 28 29 30 31 30 31 31 10 32 32 110.5884 111.3573 111.952 121.007 120.6229 118.3701 110.1669 110.1677 109.2462 111.5762 107.7996 107.7989 120.5705 119.7006 119.7289 120.1583 116.1581 123.6836 120.2305 118.6816 121.0879 118.274 124.3379 117.3881 122.1714 117.9238 119.9048 111.2854 111.4942 111.0804 108.026 107.3748 107.3851 111.285 111.0802 111.4938 107.3746 108.0252 107.3871 113.3604 125.1002 121.5393 116.4148 119.8183 123.7669 119.2259 121.6622 119.1119 118.9488 121.3374 119.7139 111.2474 112.8621 111.2487 106.9884 107.2043 106.9854 120.3522 119.1528 120.495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 34 34 35 35 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 5 13 13 13 20 20 20 5 5 5 12 12 12 20 20 20 5 5 11 11 5 5 8 8 7 7 15 15 7 7 10 10 1 1 5 5 8 8 19 19 8 8 14 14 7 7 21 21 3 3 8 8 11 11 18 18 11 11 11 17 17 17 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 16 16 9 9 14 14 15 15 6 6 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 11 11 11 11 10 10 10 10 15 15 15 15 14 14 14 14 14 14 14 14 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 5 14 9 10 8 17 12 13 20 12 13 20 8 11 8 11 1 14 1 14 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 15 10 15 16 21 16 21 14 19 14 19 3 17 3 17 2 10 2 10 2 9 2 9 4 32 4 32 17 18 17 18 16 28 16 28 15 28 15 28 29 30 31 29 30 31 179.9769 -0.0257 179.9973 -0.0031 -179.9725 0.0306 -118.2343 118.2449 0.0055 61.764 -61.7568 -179.9961 -179.9961 0.0041 0.0055 -179.9943 -0.0067 179.996 179.9917 -0.0056 178.0873 57.4005 -62.3322 -59.2155 -179.9023 60.365 58.9616 -61.7252 178.5421 -178.082 62.338 -57.3968 59.2212 -60.3588 179.9064 -58.9563 -178.5362 61.7289 -0.0033 179.9956 179.9965 -0.0046 -179.9963 0.0035 0.0039 -179.9963 0.0012 179.9988 -179.9976 0.0 -179.9941 0.0026 0.0048 -179.9985 0.006 -179.9937 -179.9966 0.0037 179.9991 -0.0013 0.0013 -179.9991 -179.9979 0.005 -0.0002 -179.9973 -0.0009 179.9998 179.9994 0.0001 179.9969 -0.0023 0.0003 -179.9989 -0.0012 179.998 179.9981 -0.0027 -120.2998 -0.0244 120.2481 59.701 179.9764 -59.7511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 210 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9739 LenP2D= 31944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.77D-05 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00328 0.00685 0.00846 0.01251 0.01437 0.01552 0.01566 0.01596 0.01648 0.01700 0.01807 0.01821 0.01930 0.01952 0.01980 0.02006 0.02024 0.02041 0.02108 0.02158 0.02179 0.03459 0.04419 0.04684 0.05120 0.05504 0.05507 0.05653 0.05659 0.05747 0.07203 0.07238 0.13476 0.15637 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16011 0.16022 0.16032 0.16103 0.16198 0.16584 0.18155 0.19635 0.20580 0.22056 0.23544 0.24148 0.24774 0.24999 0.25010 0.25017 0.25181 0.26812 0.27857 0.29164 0.29739 0.30488 0.31356 0.32404 0.33341 0.33497 0.33687 0.33702 0.33769 0.33875 0.33901 0.34183 0.34261 0.34290 0.34340 0.34523 0.35306 0.37030 0.37919 0.38960 0.39328 0.40142 0.41137 0.44293 0.44572 0.45985 0.47278 0.47328 0.48587 0.49155 0.49927 0.50800 0.57457 0.64526 0.67906 0.79425 1.67648 RFO step: Lambda=-3.40962503D-07. 1 2 0.00112570 0.00000075 0.00000046 0.00000002 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 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 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 2.64141 1.89084 2.58975 2.07810 2.66902 1.86918 2.47004 2.89518 2.76765 2.64112 2.93890 2.93882 2.08294 2.75287 2.71117 2.75620 2.70934 2.70413 2.69312 2.74428 2.64710 2.06321 2.08981 2.08876 2.08211 2.08989 2.08214 2.08880 2.64694 2.68562 2.86742 2.07716 2.09093 2.08435 2.09099 2.07011 1.86256 1.82906 1.92571 2.14485 2.07946 2.05888 1.94621 1.94626 1.90132 1.94601 1.85985 1.85948 2.10938 2.09921 2.07460 2.08629 2.03983 2.15707 2.13926 2.01953 2.12440 2.05319 2.21665 2.01335 2.14357 2.08584 2.05378 1.91391 1.93896 1.93456 1.88764 1.89303 1.89451 1.91424 1.93476 1.93871 1.89293 1.88731 1.89465 2.00734 2.14160 2.13424 2.05777 2.08593 2.13949 2.06195 2.12307 2.09816 2.10694 2.08859 2.08765 1.94352 1.94356 1.94359 1.88033 1.86939 1.88005 2.11695 2.06772 2.09852 3.14047 -0.00058 3.14113 -0.00001 3.14105 -0.00037 -2.04402 2.05119 0.00379 1.09781 -1.09016 -3.13756 -3.14032 0.00156 0.00103 -3.14027 -0.00080 3.14022 3.14103 -0.00114 3.08811 1.00244 -1.10548 -1.00697 -3.09263 1.08263 1.01537 -1.07029 3.10497 -3.09041 1.10297 -1.00509 1.00469 -1.08512 3.09001 -1.01787 -3.10768 1.06745 0.00010 3.14146 3.14140 -0.00042 3.14139 0.00014 0.00008 -3.14117 -0.00110 3.13993 3.14073 -0.00142 -3.14093 0.00049 0.00043 -3.14134 0.00002 3.14116 -3.14103 0.00011 -3.14105 0.00103 0.00104 -3.14006 3.14118 0.00056 -0.00096 -3.14158 0.00022 -3.14107 3.14147 0.00018 3.14121 -0.00026 -0.00020 3.14151 -0.00016 3.14132 3.14113 -0.00058 -2.10413 -0.00502 2.09379 1.03777 3.13688 -1.04749 0.00004 0.00004 0.00006 -0.00004 0.00000 0.00001 -0.00004 -0.00004 0.00004 -0.00004 -0.00002 -0.00001 -0.00002 0.00004 0.00005 0.00001 0.00000 -0.00003 -0.00002 -0.00005 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00017 -0.00020 0.00003 -0.00009 0.00005 0.00002 0.00000 0.00005 -0.00003 -0.00005 0.00009 -0.00004 0.00001 0.00001 -0.00002 -0.00008 0.00008 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00004 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00004 0.00004 0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00005 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00005 0.00008 -0.00044 0.00009 -0.00001 0.00001 -0.00018 0.00014 0.00003 0.00005 0.00007 -0.00004 0.00011 0.00003 0.00002 -0.00005 -0.00011 -0.00012 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-0.00004 -0.00019 -0.00007 0.00005 0.00005 0.00008 0.00008 -0.00006 0.00009 -0.00018 -0.00003 -0.00002 0.00002 0.00010 0.00014 0.00066 0.00056 0.00025 0.00015 -0.00004 0.00007 -0.00017 -0.00007 0.00034 -0.00076 0.00049 -0.00061 -0.00003 -0.00004 -0.00003 -0.00004 0.00006 0.00002 0.00002 -0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00017 0.00016 0.00016 0.00017 0.00016 0.00016 -0.00004 -0.00002 0.00012 -0.00004 -0.00007 0.00003 -0.00010 0.00011 -0.00020 -0.00003 -0.00006 -0.00007 0.00003 -0.00004 0.00004 0.00000 0.00007 0.00002 0.00009 0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00007 0.00003 -0.00004 -0.00001 -0.00003 -0.00003 -0.00030 0.00000 0.00008 0.00004 -0.00015 0.00011 -0.00013 -0.00012 -0.00006 0.00011 0.00010 0.00013 0.00000 -0.00007 0.00007 0.00000 -0.00001 0.00001 -0.00002 0.00008 -0.00007 -0.00002 0.00001 0.00001 -0.00004 0.00009 -0.00004 -0.00002 0.00000 0.00010 -0.00008 -0.00004 0.00003 -0.00001 0.00008 -0.00001 -0.00003 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-0.00039 0.00017 0.00014 0.00008 -0.00008 -0.00011 -0.00016 -0.00013 -0.00002 -0.00015 -0.00003 0.00004 0.00002 0.00006 0.00003 0.00004 0.00025 -0.00008 0.00013 -0.00003 -0.00001 0.00009 0.00011 0.00078 0.00060 0.00038 0.00020 -0.00027 -0.00007 -0.00045 -0.00025 0.00045 -0.00128 0.00065 -0.00107 -0.00003 -0.00002 -0.00001 0.00000 0.00005 0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00015 -0.00014 -0.00013 -0.00014 -0.00013 -0.00012 2.64145 1.89088 2.58995 2.07761 2.66904 1.86921 2.46994 2.89510 2.76759 2.64112 2.93889 2.93883 2.08293 2.75295 2.71123 2.75623 2.70936 2.70404 2.69310 2.74425 2.64709 2.06318 2.08979 2.08874 2.08213 2.08988 2.08212 2.08878 2.64693 2.68562 2.86748 2.07715 2.09090 2.08433 2.09097 2.07009 1.86245 1.82909 1.92574 2.14514 2.07911 2.05894 1.94593 1.94620 1.90150 1.94592 1.86007 1.85954 2.10929 2.09933 2.07456 2.08634 2.03980 2.15705 2.13909 2.01971 2.12438 2.05313 2.21662 2.01343 2.14361 2.08592 2.05366 1.91389 1.93895 1.93457 1.88764 1.89303 1.89454 1.91420 1.93481 1.93867 1.89294 1.88728 1.89469 2.00734 2.14155 2.13429 2.05779 2.08588 2.13951 2.06193 2.12306 2.09820 2.10696 2.08858 2.08764 1.94349 1.94358 1.94355 1.88034 1.86941 1.88006 2.11700 2.06762 2.09857 3.14093 -0.00053 3.14054 -0.00041 3.14107 -0.00037 -2.04538 2.05020 0.00265 1.09588 -1.09172 -3.13927 -3.14064 0.00126 0.00128 -3.14001 -0.00096 3.14049 3.14032 -0.00142 3.08850 1.00285 -1.10509 -1.00692 -3.09257 1.08267 1.01556 -1.07009 3.10515 -3.09071 1.10264 -1.00548 1.00486 -1.08498 3.09009 -1.01795 -3.10779 1.06728 -0.00003 3.14144 3.14126 -0.00045 3.14143 0.00015 0.00014 -3.14114 -0.00107 3.14018 3.14065 -0.00129 -3.14095 0.00048 0.00052 -3.14123 0.00081 -3.14142 -3.14065 0.00031 -3.14131 0.00097 0.00059 -3.14032 -3.14156 -0.00071 -0.00031 3.14053 0.00018 -3.14109 3.14146 0.00019 3.14126 -0.00024 -0.00017 3.14151 -0.00017 3.14133 3.14111 -0.00057 -2.10429 -0.00516 2.09365 1.03763 3.13676 -1.04761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000032 0.004664 0.001126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.540697e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 13 15 16 16 17 18 18 18 19 9 33 14 34 15 35 19 6 7 9 12 13 20 8 11 10 15 14 14 19 16 21 22 23 24 25 26 27 17 17 18 28 29 30 31 32 1.3978 1.0006 1.3704 1.0997 1.4124 0.9891 1.3071 1.5321 1.4646 1.3976 1.5552 1.5552 1.1022 1.4568 1.4347 1.4585 1.4337 1.431 1.4251 1.4522 1.4008 1.0918 1.1059 1.1053 1.1018 1.1059 1.1018 1.1053 1.4007 1.4212 1.5174 1.0992 1.1065 1.103 1.1065 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 14 15 6 6 7 5 5 5 12 12 13 5 5 8 7 7 10 1 1 5 8 8 14 7 7 16 6 6 6 22 22 23 6 6 6 25 25 26 2 2 9 3 3 8 11 11 17 15 15 16 16 16 16 29 29 30 4 4 10 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 33 34 35 7 9 9 12 13 20 13 20 20 8 11 11 10 15 15 5 14 14 14 19 19 16 21 21 22 23 24 23 24 24 25 26 27 26 27 27 9 10 10 8 17 17 17 18 18 16 28 28 29 30 31 30 31 31 10 32 32 106.7168 104.7975 110.3352 122.8906 119.1445 117.9649 111.5095 111.5124 108.9374 111.4981 106.5614 106.5406 120.8585 120.2757 118.8658 119.5355 116.8735 123.5911 122.5703 115.7108 121.7189 117.639 127.0048 115.3562 122.8173 119.5096 117.6731 109.659 111.0943 110.8423 108.1537 108.4627 108.5472 109.6778 110.8533 111.0802 108.4569 108.135 108.5553 115.0122 122.7046 122.2832 117.9014 119.515 122.5835 118.1412 121.6429 120.2159 120.7187 119.6677 119.6136 111.3552 111.3576 111.3595 107.7349 107.1082 107.7187 121.2921 118.4716 120.2362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 34 34 35 35 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 5 13 13 13 20 20 20 5 5 5 12 12 12 20 20 20 5 5 11 11 5 5 8 8 7 7 15 15 7 7 10 10 1 1 5 5 8 8 19 19 8 8 14 14 7 7 21 21 3 3 8 8 11 11 18 18 11 11 11 17 17 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 14 14 15 15 6 6 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 11 11 11 11 10 10 10 10 15 15 15 15 14 14 14 14 14 14 14 14 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 5 14 9 10 8 17 12 13 20 12 13 20 8 11 8 11 1 14 1 14 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 15 10 15 16 21 16 21 14 19 14 19 3 17 3 17 2 10 2 10 2 9 2 9 4 32 4 32 17 18 17 18 16 28 16 28 15 28 15 28 29 30 31 29 30 179.9354 -0.0335 179.9734 -0.0006 179.9691 -0.0211 -117.114 117.5243 0.2171 62.9 -62.4617 -179.769 -179.9273 0.0895 0.0589 -179.9244 -0.0456 179.9215 179.9677 -0.0652 176.9355 57.4355 -63.3392 -57.6949 -177.1949 62.0304 58.1767 -61.3234 177.9019 -177.0675 63.1954 -57.5875 57.5645 -62.1726 177.0445 -58.3198 -178.0569 61.1602 0.0055 179.9925 179.989 -0.024 179.9882 0.0079 0.0046 -179.9757 -0.0632 179.9048 179.9508 -0.0812 -179.9619 0.0279 0.0244 -179.9857 0.0014 -180.0245 -179.9678 0.0063 -179.9686 0.0592 0.0597 -179.9124 -180.0236 0.0324 -0.055 180.0009 0.0125 -179.9701 179.9931 0.0106 179.9782 -0.0152 -0.0115 179.9952 -0.0093 179.9841 179.9735 -0.0331 -120.558 -0.2876 119.9652 59.4598 179.7302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 AuxInfo=1/0/N:12,13,18,11,17,19,6,16,7,10,15,5,8,14,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35OOOO1C3CC3C3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s5;s8;s7;s6;s6;s2s9s10;s3s8;s11;s15s16;s16;s4s10;s6;s11;s12;s12;s12;s13;s13;s13;s17;s18;s18;s18;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.644142 0.000000 6.424790 5.174700 0.000000 4.982776 2.506775 3.823860 0.000000 2.381581 3.616619 4.888880 5.040609 0.000000 2.841717 4.849373 6.241228 6.523464 1.519331 0.000000 3.697599 4.153593 3.670437 4.828853 1.453652 2.587845 0.000000 4.202420 3.703529 2.391823 3.677223 2.498372 3.892222 1.422934 0.000000 1.372810 2.338240 5.085328 4.184172 1.374018 2.514571 2.428819 2.830283 0.000000 3.707054 2.426022 2.847685 2.345830 2.886788 4.406101 2.483237 1.442158 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13225 0.85948 0.94248 0.90113 1.06193 1.10989 1.30240 0.30600 0.30189 0.52085 1.13222 0.85956 0.93543 0.90275 1.20715 1.01696 1.25051 0.41584 0.22593 0.50647 1.13225 0.85949 0.94214 0.89324 1.00170 1.16343 1.31335 0.22998 0.42006 0.53656 1.13238 0.85934 0.96013 0.85756 1.26913 1.13982 1.01151 0.39997 0.25980 0.39646 1.17433 0.81372 0.75074 0.42599 0.91665 0.91483 0.77012 -0.12043 -0.05978 0.23938 1.17427 0.81405 0.72049 0.60308 0.87985 0.88346 0.87090 0.02320 0.14605 0.02157 1.17430 0.81372 0.74857 0.47821 0.91135 0.92831 0.78420 -0.17142 -0.25300 0.21709 1.17422 0.81375 0.74288 0.48099 0.90507 0.91759 0.82393 -0.08648 -0.13976 0.22070 1.17431 0.81374 0.76241 0.36458 0.76885 0.96561 0.84658 0.04133 0.14484 0.20563 1.17416 0.81389 0.73843 0.44768 0.90306 0.91470 0.85647 -0.14971 -0.25761 0.26879 1.17428 0.81387 0.74287 0.58056 0.93213 0.92211 0.79632 0.27522 0.24722 0.25696 1.17421 0.81430 0.72495 0.69670 0.90716 0.94028 0.87716 0.21289 0.23670 0.15742 1.17421 0.81430 0.72494 0.69672 0.90423 0.94040 0.87998 0.20803 0.23755 0.16147 1.17434 0.81373 0.76721 0.34799 0.94869 0.81301 0.80225 0.13030 0.13862 0.19709 1.17439 0.81374 0.77179 0.31163 0.87513 0.85664 0.82272 -0.09484 0.02355 0.19788 1.17436 0.81393 0.75704 0.35676 0.93248 0.90664 0.76165 -0.25810 -0.19277 0.20259 1.17424 0.81401 0.73811 0.56866 0.92727 0.91315 0.83064 0.24013 0.15143 0.28396 1.17415 0.81428 0.72370 0.72790 0.93547 0.88945 0.92746 0.25235 0.17100 0.22444 1.17455 0.81377 0.79493 0.50616 1.00428 0.85919 0.65638 0.18990 0.09726 0.15443 0.51618 0.28890 0.51869 0.25559 0.51614 0.26896 0.51540 0.26296 0.50857 0.22833 0.51614 0.26894 0.50856 0.22835 0.51540 0.26296 0.51842 0.24999 0.51080 0.26062 0.51348 0.25446 0.51080 0.26058 0.50610 0.20062 0.46208 0.14490 0.40952 0.17288 0.47844 0.15414 2.5997 -2.8309 -0.0431 3.8438 -93.6514 -115.0200 -114.9158 -6.1639 0.3533 -0.2623 14.2110 -7.1576 -7.0534 -6.1639 0.3533 -0.2623 124.5232 -43.9489 -13.2592 -9.2730 12.5402 -1.4116 9.4555 12.9938 -7.7629 -0.9503 -2860.2855 -3252.3000 -301.8223 -6.8352 -16.4401 -91.4048 -58.1340 -31.7624 -47.5663 -994.7469 -621.1995 -572.3739 -13.1529 -13.4700 8.8762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:12,13,18,11,17,19,6,16,7,10,15,5,8,14,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35OOOO1C3CC3C3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s5;s8;s7;s6;s6;s2s9s10;s3s8;s11;s15s16;s16;s4s10;s6;s11;s12;s12;s12;s13;s13;s13;s17;s18;s18;s18;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.616852 0.000000 6.514503 5.250918 0.000000 4.903976 2.417687 4.007009 0.000000 2.451623 3.666722 4.977814 5.090038 0.000000 2.900654 4.884740 6.361935 6.564513 1.532064 0.000000 3.762478 4.204448 3.751025 4.920393 1.464577 2.632331 0.000000 4.261508 3.749319 2.438349 3.776245 2.540824 3.962429 1.456756 0.000000 1.397772 2.363061 5.165427 4.176091 1.397623 2.527094 2.453175 2.867210 0.000000 3.728832 2.453492 2.901779 2.406078 2.926985 4.458264 2.518771 1.458517 2.501421 0.000000 4.963261 5.639001 4.209865 6.219021 2.514362 3.020232 1.434689 2.489658 3.768573 3.821677 0.000000 3.060454 5.260367 7.266018 7.122618 2.552074 1.555197 3.691073 4.898159 3.117559 5.218585 4.094084 0.000000 3.053391 5.254596 7.267690 7.117843 2.552087 1.555158 3.694150 4.899566 3.113742 5.216786 4.100928 2.570959 0.000000 2.395179 1.370435 4.322836 2.746744 2.470620 3.862260 2.837767 2.467144 1.430964 1.425139 4.272370 4.449704 4.445943 0.000000 5.694043 4.994589 1.412384 4.429456 3.819546 5.094847 2.462895 1.433719 4.298229 2.548857 2.797528 6.057586 6.060614 3.810600 0.000000 6.226931 6.517628 3.738059 6.622285 3.815973 4.419290 2.489756 2.898800 4.942615 4.357075 1.400785 5.437869 5.445230 5.158711 2.452634 0.000000 6.518931 6.226017 2.430236 5.828562 4.313222 5.284295 2.849016 2.486056 5.138559 3.834952 2.420699 6.286205 6.291721 4.951812 1.400702 1.421170 0.000000 7.511096 8.007252 4.977493 8.124425 5.060527 5.328608 3.883878 4.416084 6.302169 5.874429 2.548493 6.275470 6.284920 6.641507 3.839136 1.517375 2.548069 0.000000 4.818578 2.792036 2.763754 1.307086 4.371450 5.899759 3.898451 2.604967 3.776824 1.452211 5.091942 6.594795 6.591632 2.431570 3.125991 5.372045 4.526295 6.860550 0.000000 3.981180 5.777210 6.393728 7.220770 2.158298 1.102244 2.691623 4.143159 3.424835 4.951810 2.510925 2.147283 2.146971 4.627858 5.030021 3.833907 4.921649 4.501069 6.401249 0.000000 5.103879 6.239224 5.301446 7.108013 2.729060 2.627886 2.189402 3.480564 4.115460 4.703422 1.091802 3.655793 3.664692 4.910465 3.889184 2.138877 3.402285 2.723344 6.049248 1.789469 0.000000 3.935871 6.291470 8.237708 8.209194 3.503683 2.190617 4.580541 5.879652 4.140626 6.282413 4.745643 1.105880 2.793458 5.512715 6.974104 6.060867 7.058513 6.693006 7.675940 2.462603 4.087771 0.000000 3.631404 5.446316 6.959180 7.077280 2.799418 2.208558 3.619183 4.737433 3.433558 5.149184 3.924420 1.105324 3.535982 4.569406 5.774641 5.142622 5.949758 5.950504 6.477843 2.504840 3.571767 1.790644 0.000000 2.388042 4.722193 7.548338 6.795892 2.840717 2.202714 4.164004 5.173411 2.879632 5.183769 4.854619 1.101807 2.844714 4.173552 6.460431 6.208059 6.896171 7.183691 6.465332 3.076495 4.571965 1.791282 1.791782 0.000000 3.929221 6.285963 8.240028 8.204846 3.503935 2.190859 4.583829 5.881480 4.137336 6.281100 4.752894 2.792721 1.105924 5.509390 6.977701 6.068985 7.064745 6.703654 7.673340 2.463500 4.097269 2.558708 3.799273 3.169801 0.000000 2.378047 4.714105 7.548287 6.788968 2.839751 2.202832 4.165615 5.173245 2.874139 5.180219 4.859687 2.846026 1.101823 4.167873 6.461810 6.213688 6.900018 7.191438 6.460212 3.076404 4.578850 3.173068 3.867597 2.676875 1.791266 0.000000 3.623252 5.439127 6.963151 7.071229 2.800405 2.208362 3.625094 4.740972 3.429484 5.147768 3.936182 3.535842 1.105347 4.565186 5.780762 5.155419 5.959776 5.966435 6.474202 2.503199 3.586211 3.798954 4.387821 3.867089 1.790487 1.791906 0.000000 7.599006 7.153151 2.654755 6.479219 5.412408 6.355307 3.948170 3.472836 6.211782 4.714103 3.419104 7.339987 7.345867 5.930003 2.166636 2.184441 1.099186 2.751045 5.175985 5.929245 4.309872 8.083237 6.955034 7.973036 8.089997 7.977254 6.965602 0.000000 8.170369 8.552622 5.185277 8.523054 5.744642 6.051390 4.534442 4.924032 6.943363 6.359524 3.283847 7.141211 6.823884 7.204136 4.194405 2.179330 2.868781 1.106474 7.246056 5.235975 3.498572 7.544703 6.914728 8.027803 7.248413 7.734177 6.343216 2.804306 0.000000 7.445910 8.297299 5.877681 8.707840 5.021962 4.964703 4.092980 4.934217 6.364595 6.363878 2.659103 5.850392 5.858744 6.929372 4.628474 2.176708 3.467843 1.102990 7.492277 3.999543 2.369806 6.102440 5.585994 6.841555 6.112339 6.848435 5.599433 3.822308 1.784485 0.000000 8.165433 8.550120 5.189462 8.523711 5.740439 6.046040 4.531793 4.923685 6.939364 6.359008 3.280573 6.806793 7.145214 7.201706 4.196813 2.179408 2.872566 1.106506 7.247345 5.232043 3.493101 7.229672 6.319130 7.718237 7.549477 8.029530 6.926466 2.811437 1.780161 1.784328 0.000000 5.833289 3.887181 2.045237 2.067293 5.080697 6.607334 4.326193 2.889960 4.698035 2.216106 5.310001 7.365719 7.363515 3.438863 2.872743 5.300870 4.222670 6.711816 1.095457 6.969232 6.348486 8.433159 7.165562 7.345239 8.431577 7.341126 7.163348 4.663597 7.006281 7.474301 7.009229 0.000000 1.000589 2.001834 6.646737 4.412865 3.241409 3.883031 4.389471 4.597669 1.938953 3.754803 5.698523 3.988483 3.980497 2.330007 6.016287 6.879172 6.996989 8.238258 4.587717 4.949286 5.958534 4.866983 4.464507 3.214977 4.859210 3.203924 4.454569 8.044120 8.869776 8.262165 8.865442 5.661877 0.000000 3.705144 1.099682 4.855407 1.397135 4.432615 5.779581 4.667690 3.874139 3.265041 2.425128 6.078293 6.217287 6.211907 1.963976 4.901001 6.762433 6.239767 8.278202 2.145933 6.587406 6.814520 7.276879 6.300097 5.741907 7.271765 5.734296 6.293344 7.057089 8.762860 8.699609 8.761547 3.185418 3.090660 0.000000 7.449515 6.239445 0.989130 4.900379 5.773302 7.080218 4.447914 3.272074 6.082211 3.883318 4.641549 8.004786 8.007271 5.299806 1.985995 3.880357 2.463477 4.889168 3.702544 6.990812 5.711174 8.933938 7.648646 8.367252 8.937179 8.368016 7.653857 2.252157 4.970770 5.890644 4.976809 2.863069 7.617748 5.820610 0.000000 0.4098172 0.3764286 0.2054378 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 55062 LenC2= 9702 LenP2D= 31742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.04D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -880.607759783269 -880.741258084086 -0.133498300816 -880.893939887190 -0.152681803104 -880.165372921808 0.728566965382 -880.901974259352 -0.736601337544 -880.980665293002 -0.078691033650 -880.981857114517 -0.001191821515 -880.982093514037 -0.000236399520 -880.982113866372 -0.000020352335 -880.982118755745 -0.000004889373 -880.982021307331 0.000097448414 -880.982021454021 -0.000000146690 -880.982021492107 -0.000000038086 -880.982021688833 -0.000000196726 -880.982021710976 -0.000000022143 -880.982021711693 -0.000000000717 -880.982021711756 -0.000000000063 -880.982021711764 -0.000000000008 -880.982021711753 0.000000000012 -880.982021712 19 8.776301458805e+02 -4.962540336358e+03 1.751477792517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02281432e+00 -1.11377725e+00 -1.69542217e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 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 -0.020125583 0.016491839 0.000139545 -0.007697565 0.042996979 0.001339628 0.023095653 0.013938912 0.000986766 -0.033014409 0.075371601 0.001936527 0.012512767 -0.016986095 -0.000316573 0.005406875 -0.007920751 -0.000187105 -0.012372564 -0.006092914 -0.000466005 0.011516149 -0.000619162 0.000198603 0.014725332 0.016202088 0.000903809 0.027027620 -0.003085480 0.000483007 -0.010103433 -0.002674932 -0.000317986 -0.005931046 0.003092249 -0.006151254 -0.006228498 0.002659531 0.006097587 -0.019216372 -0.021557528 -0.001199020 -0.009074846 0.003243642 -0.000096839 0.007009786 -0.003055069 0.000059680 -0.009458870 -0.007547391 -0.000481267 0.003361918 -0.011428401 -0.000324034 0.022402729 -0.052139515 -0.001353855 -0.010932263 0.012303689 0.000215859 0.007179077 -0.000546032 0.000136261 -0.003737202 -0.007112331 0.000369395 0.004607043 -0.001042348 -0.005530037 -0.000389150 0.001019583 0.000983893 -0.003719309 -0.007048703 -0.001042598 -0.000380844 0.001109605 -0.000908887 0.004367992 -0.001470815 0.005637471 0.008697881 -0.000365516 0.000178353 0.003313310 -0.001207240 0.003181383 -0.003676223 -0.000901725 -0.000109566 0.003442143 -0.001012735 -0.003120443 -0.003912409 -0.002662659 -0.000174192 0.005566212 -0.005839026 -0.000083053 -0.002504174 -0.025580924 -0.000940804 -0.001757724 -0.000532425 -0.000044252 0.075371601 0.013235578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.000032781487 -881.000040816163 -0.000008034676 -881.000040519998 0.000000296165 -881.000040860372 -0.000000340374 -881.000040868512 -0.000000008140 -881.000040870732 -0.000000002220 -881.000040871093 -0.000000000361 -881.000040871108 -0.000000000015 -881.000040871164 -0.000000000056 -881.000040871 9 8.767874404115e+02 -4.927017280942e+03 1.734035340420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.01307 -0.00887 0.00144 -0.00438 0.00138 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13229 0.85944 0.94531 0.90856 1.06017 1.09891 1.29933 0.32358 0.29461 0.52312 1.13231 0.85944 0.94081 0.91619 1.20479 1.02087 1.22101 0.42504 0.23540 0.50312 1.13229 0.85946 0.94468 0.90080 0.99380 1.14981 1.31579 0.22680 0.42043 0.53904 1.13246 0.85927 0.96063 0.89280 1.23129 1.11200 1.04642 0.36572 0.30241 0.42789 1.17439 0.81375 0.75072 0.46370 0.90872 0.90738 0.75693 -0.14389 -0.05447 0.23838 1.17430 0.81405 0.72020 0.61536 0.87195 0.88816 0.86274 0.03063 0.15260 0.03026 1.17435 0.81376 0.74638 0.51177 0.89995 0.91552 0.78299 -0.18569 -0.24101 0.22156 1.17427 0.81379 0.74134 0.50884 0.89907 0.90317 0.81913 -0.11628 -0.13835 0.22349 1.17434 0.81375 0.76166 0.38409 0.76815 0.95934 0.83949 0.04277 0.09794 0.20831 1.17420 0.81393 0.73833 0.46343 0.89238 0.90755 0.85147 -0.14116 -0.20834 0.27236 1.17431 0.81390 0.74370 0.59408 0.92519 0.92042 0.78791 0.26217 0.24665 0.26058 1.17425 0.81432 0.72444 0.70480 0.90017 0.93640 0.86742 0.20770 0.23415 0.15465 1.17425 0.81432 0.72437 0.70511 0.89668 0.93642 0.87101 0.20275 0.23525 0.15859 1.17440 0.81371 0.76697 0.38624 0.93862 0.81885 0.78307 0.13217 0.10366 0.20384 1.17443 0.81378 0.76817 0.35157 0.86576 0.84718 0.82025 -0.09066 0.04305 0.20262 1.17440 0.81396 0.75599 0.38319 0.92255 0.89916 0.75729 -0.24577 -0.18581 0.20329 1.17428 0.81402 0.73888 0.57936 0.92204 0.90623 0.81998 0.22898 0.13465 0.28307 1.17419 0.81431 0.72265 0.73572 0.93213 0.87656 0.92544 0.24783 0.16857 0.22628 1.17460 0.81384 0.79038 0.52309 0.99305 0.84236 0.65554 0.17708 0.09062 0.16964 0.52391 0.27108 0.51905 0.24578 0.51132 0.27873 0.51106 0.27169 0.50798 0.22947 0.51130 0.27883 0.50789 0.22900 0.51105 0.27181 0.51306 0.26649 0.50783 0.26231 0.51135 0.25927 0.50779 0.26209 0.50769 0.19596 0.46309 0.13964 0.41616 0.18111 0.48061 0.15230 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 O O O O 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 -0.445328 -0.458974 -0.482910 -0.330889 0.184388 -0.160252 0.360431 0.171523 -0.049839 0.235846 -0.728907 -0.718310 -0.718750 -0.121529 0.203853 0.521743 -0.601501 -0.823681 -0.230195 0.205003 0.235171 0.209950 0.217256 0.262554 0.209865 0.263104 0.217135 0.220442 0.229863 0.229381 0.230115 0.296345 0.397271 0.402729 0.367093 0.00000 1.22897289e+00 -1.63906715e+00 -3.14256092e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1237 -4.1661 -0.0799 5.2077 -94.9673 -117.7497 -115.3605 -4.2423 0.4255 -0.3575 14.3919 -8.3906 -6.0013 -4.2423 0.4255 -0.3575 133.9888 -72.0381 -13.6253 -1.2713 1.5562 -1.6133 9.0612 10.7572 -8.6376 -0.7348 -2962.0905 -3419.6339 -306.6812 18.7496 -15.6544 -54.9146 -63.7226 -32.0241 -50.0539 -1020.4592 -637.8162 -589.7484 -13.7760 -12.2935 12.9816 0 -881.0000409 7.036E-9 2.973E-5 10.7000108,-6.2381801,-4.4618306,-3.1540352,0.3163587,-0.2657587 C01 [X(C15H16O4)] 1.2289729 -1.6390671 -0.0314256 @ -0.000038274 -0.000081108 -0.000052145 0.000013520 0.000108240 0.000002101 -0.000005765 -0.000006606 -0.000003186 0.000024321 -0.000037021 0.000010440 0.000031060 -0.000013758 0.000038206 -0.000005284 -0.000017874 0.000014610 -0.000042911 -0.000010081 -0.000024399 0.000000116 0.000010517 0.000008901 0.000008334 0.000030761 0.000030384 0.000016770 0.000075661 0.000032436 0.000028403 -0.000014559 -0.000011702 0.000022329 0.000048699 0.000013905 -0.000019804 0.000024647 -0.000004942 0.000031759 -0.000121557 -0.000032299 0.000003946 -0.000005957 0.000000730 -0.000004453 0.000000561 0.000002106 0.000004645 0.000009608 0.000003182 0.000004049 -0.000040486 0.000002912 -0.000027712 -0.000031183 -0.000121848 -0.000019336 0.000008984 0.000014254 0.000032889 0.000001516 -0.000001389 -0.000002190 0.000015016 0.000004992 -0.000006262 0.000001998 0.000012036 -0.000016826 0.000033464 0.000004277 0.000004642 0.000002366 0.000002095 0.000006691 -0.000011793 0.000005903 -0.000001561 -0.000001673 -0.000011675 -0.000006778 -0.000003142 -0.000000508 -0.000008259 0.000003619 -0.000006546 0.000003163 0.000003378 0.000004061 -0.000012709 0.000001076 0.000005745 -0.000005780 0.000019736 0.000044284 -0.000003039 0.000043946 -0.000019150 -0.000019402 -0.000042466 0.000033649 0.000009706 -0.000004532 -0.000001422 244.15809999999988 AuxInfo=1/0/N:12,13,18,11,17,19,6,16,7,10,15,5,8,14,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35OOOO1C3CC3C3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s5;s8;s7;s6;s6;s2s9s10;s3s8;s11;s15s16;s16;s4s10;s6;s11;s12;s12;s12;s13;s13;s13;s17;s18;s18;s18;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000115300 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:12,13,18,11,17,19,6,16,7,10,15,5,8,14,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35OOOO1C3CC3C3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s5;s8;s7;s6;s6;s2s9s10;s3s8;s11;s15s16;s16;s4s10;s6;s11;s12;s12;s12;s13;s13;s13;s17;s18;s18;s18;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32107.inp" -scrdir="/scratch/" chk=000115300-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 000115300 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000164 0.000049 0.013919 0.004740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.674983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.1944491303 222 520 222 69 69 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 35 35 35 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 0 244.15809999999988 AuxInfo=1/0/N:12,13,18,11,17,19,6,16,7,10,15,5,8,14,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35OOOO1C3CC3C3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s5;s8;s7;s6;s6;s2s9s10;s3s8;s11;s15s16;s16;s4s10;s6;s11;s12;s12;s12;s13;s13;s13;s17;s18;s18;s18;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.616852 0.000000 6.514504 5.250918 0.000000 4.903977 2.417687 4.007009 0.000000 2.451623 3.666722 4.977814 5.090038 0.000000 2.900654 4.884741 6.361935 6.564513 1.532064 0.000000 3.762479 4.204449 3.751024 4.920393 1.464578 2.632331 0.000000 4.261509 3.749320 2.438349 3.776246 2.540825 3.962429 1.456756 0.000000 1.397773 2.363061 5.165427 4.176091 1.397622 2.527094 2.453175 2.867210 0.000000 3.728832 2.453492 2.901778 2.406079 2.926984 4.458264 2.518771 1.458517 2.501420 0.000000 4.963261 5.639001 4.209865 6.219021 2.514362 3.020231 1.434688 2.489658 3.768572 3.821676 0.000000 3.060454 5.260367 7.266018 7.122618 2.552075 1.555197 3.691073 4.898159 3.117559 5.218585 4.094083 0.000000 3.053391 5.254596 7.267690 7.117843 2.552086 1.555158 3.694150 4.899566 3.113741 5.216786 4.100928 2.570958 0.000000 2.395179 1.370435 4.322836 2.746744 2.470620 3.862260 2.837768 2.467146 1.430965 1.425139 4.272370 4.449705 4.445943 0.000000 5.694043 4.994589 1.412384 4.429457 3.819546 5.094846 2.462894 1.433718 4.298228 2.548857 2.797527 6.057585 6.060613 3.810600 0.000000 6.226932 6.517628 3.738059 6.622285 3.815973 4.419290 2.489755 2.898799 4.942614 4.357075 1.400785 5.437869 5.445229 5.158711 2.452634 0.000000 6.518932 6.226017 2.430236 5.828562 4.313222 5.284294 2.849015 2.486055 5.138558 3.834952 2.420698 6.286205 6.291720 4.951812 1.400701 1.421169 0.000000 7.511096 8.007252 4.977493 8.124425 5.060528 5.328607 3.883877 4.416083 6.302168 5.874429 2.548493 6.275470 6.284919 6.641508 3.839135 1.517375 2.548069 0.000000 4.818578 2.792036 2.763754 1.307087 4.371450 5.899759 3.898451 2.604967 3.776824 1.452211 5.091941 6.594795 6.591631 2.431570 3.125991 5.372045 4.526295 6.860549 0.000000 3.981180 5.777210 6.393728 7.220769 2.158298 1.102243 2.691623 4.143158 3.424835 4.951809 2.510924 2.147283 2.146971 4.627858 5.030020 3.833906 4.921648 4.501069 6.401248 0.000000 5.103879 6.239224 5.301446 7.108014 2.729061 2.627886 2.189402 3.480564 4.115460 4.703422 1.091802 3.655793 3.664691 4.910466 3.889184 2.138877 3.402285 2.723344 6.049249 1.789468 0.000000 3.935871 6.291470 8.237708 8.209194 3.503683 2.190617 4.580541 5.879652 4.140625 6.282413 4.745642 1.105879 2.793458 5.512715 6.974103 6.060867 7.058512 6.693006 7.675939 2.462604 4.087771 0.000000 3.631404 5.446317 6.959180 7.077280 2.799418 2.208558 3.619183 4.737434 3.433558 5.149184 3.924420 1.105325 3.535982 4.569406 5.774640 5.142622 5.949758 5.950504 6.477843 2.504840 3.571767 1.790644 0.000000 2.388041 4.722193 7.548338 6.795892 2.840717 2.202714 4.164005 5.173411 2.879631 5.183769 4.854619 1.101807 2.844713 4.173552 6.460431 6.208060 6.896171 7.183691 6.465332 3.076495 4.571966 1.791282 1.791783 0.000000 3.929222 6.285963 8.240028 8.204846 3.503935 2.190859 4.583829 5.881481 4.137336 6.281100 4.752894 2.792721 1.105925 5.509390 6.977701 6.068985 7.064745 6.703654 7.673339 2.463500 4.097269 2.558708 3.799274 3.169801 0.000000 2.378047 4.714106 7.548286 6.788968 2.839751 2.202832 4.165615 5.173245 2.874139 5.180219 4.859686 2.846026 1.101823 4.167872 6.461809 6.213688 6.900017 7.191437 6.460212 3.076404 4.578850 3.173068 3.867597 2.676875 1.791266 0.000000 3.623252 5.439127 6.963151 7.071229 2.800404 2.208361 3.625094 4.740972 3.429483 5.147767 3.936182 3.535842 1.105347 4.565185 5.780761 5.155418 5.959775 5.966435 6.474202 2.503199 3.586210 3.798954 4.387821 3.867089 1.790487 1.791905 0.000000 7.599007 7.153152 2.654756 6.479220 5.412409 6.355307 3.948170 3.472836 6.211782 4.714103 3.419104 7.339988 7.345867 5.930004 2.166637 2.184441 1.099187 2.751045 5.175985 5.929245 4.309872 8.083238 6.955034 7.973037 8.089997 7.977254 6.965602 0.000000 8.170369 8.552622 5.185277 8.523054 5.744642 6.051389 4.534442 4.924031 6.943362 6.359524 3.283848 7.141211 6.823883 7.204136 4.194404 2.179329 2.868781 1.106473 7.246055 5.235975 3.498572 7.544702 6.914728 8.027803 7.248413 7.734176 6.343215 2.804306 0.000000 7.445911 8.297299 5.877682 8.707840 5.021962 4.964703 4.092980 4.934217 6.364595 6.363878 2.659104 5.850392 5.858744 6.929372 4.628474 2.176708 3.467843 1.102991 7.492277 3.999543 2.369806 6.102440 5.585994 6.841555 6.112339 6.848435 5.599433 3.822308 1.784485 0.000000 8.165434 8.550120 5.189462 8.523711 5.740439 6.046040 4.531792 4.923684 6.939363 6.359008 3.280573 6.806793 7.145214 7.201706 4.196812 2.179408 2.872565 1.106506 7.247345 5.232043 3.493102 7.229672 6.319130 7.718237 7.549477 8.029529 6.926466 2.811437 1.780161 1.784328 0.000000 5.833289 3.887181 2.045237 2.067294 5.080697 6.607334 4.326194 2.889961 4.698035 2.216106 5.310001 7.365720 7.363515 3.438863 2.872743 5.300870 4.222670 6.711816 1.095458 6.969231 6.348487 8.433160 7.165562 7.345239 8.431578 7.341126 7.163348 4.663597 7.006280 7.474302 7.009230 0.000000 1.000589 2.001835 6.646737 4.412865 3.241408 3.883031 4.389472 4.597670 1.938953 3.754804 5.698523 3.988483 3.980497 2.330007 6.016287 6.879172 6.996989 8.238258 4.587717 4.949286 5.958534 4.866983 4.464507 3.214977 4.859210 3.203924 4.454569 8.044120 8.869775 8.262165 8.865442 5.661877 0.000000 3.705144 1.099681 4.855407 1.397135 4.432615 5.779581 4.667691 3.874139 3.265041 2.425129 6.078293 6.217287 6.211907 1.963976 4.901002 6.762432 6.239767 8.278202 2.145933 6.587405 6.814520 7.276878 6.300096 5.741907 7.271765 5.734296 6.293344 7.057090 8.762859 8.699609 8.761547 3.185418 3.090660 0.000000 7.449516 6.239445 0.989131 4.900379 5.773303 7.080218 4.447914 3.272074 6.082211 3.883318 4.641549 8.004786 8.007271 5.299806 1.985996 3.880357 2.463477 4.889168 3.702544 6.990811 5.711175 8.933938 7.648646 8.367252 8.937179 8.368016 7.653857 2.252156 4.970770 5.890644 4.976809 2.863069 7.617748 5.820611 0.000000 C15H16O4 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 0 244.15809999999988 AuxInfo=1/0/N:12,13,18,11,17,19,6,16,7,10,15,5,8,14,9,4,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:35OOOO1C3CC3C3C3C3C3CCC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s1s5;s8;s7;s6;s6;s2s9s10;s3s8;s11;s15s16;s16;s4s10;s6;s11;s12;s12;s12;s13;s13;s13;s17;s18;s18;s18;s19;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4098172 0.3764286 0.2054378 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= 10731 NPrTT= 55062 LenC2= 9702 LenP2D= 31742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.04D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -880.651418231500 -880.773258389963 -0.121840158463 -880.905282233399 -0.132023843436 -879.987629847747 0.917652385652 -880.896948366886 -0.909318519139 -880.998340137506 -0.101391770620 -880.999592142807 -0.001252005301 -880.999880795363 -0.000288652556 -880.999934791896 -0.000053996533 -880.999949914489 -0.000015122593 -880.999952083874 -0.000002169385 -881.000110752827 -0.000158668953 -881.000111091481 -0.000000338654 -881.000110914494 0.000000176987 -881.000111190667 -0.000000276172 -881.000111195755 -0.000000005088 -881.000111196501 -0.000000000747 -881.000111196668 -0.000000000166 -881.000111196672 -0.000000000004 -881.000111196658 0.000000000014 -881.000111197 20 8.767869224559e+02 -4.927016349082e+03 1.734034866299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922897. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 9.33D+02 2.34D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 2.81D+02 2.14D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.12D+00 8.75D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 5.58D-04 2.02D-03. 76 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 9.06D-08 2.70D-05. 16 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.29D-11 3.09D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 4.38D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 514 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.846 -14.469 245.196 0.014 0.014 93.666 537.473 -63.681 566.242 0.156 -0.014 143.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2691.900S Wed Oct 4 02:14:09 2017 -18.80949 -18.79224 -18.78871 -18.77493 -9.98651 -9.98344 -9.98170 -9.97182 -9.93632 -9.93375 -9.93171 -9.93106 -9.92667 -9.91617 -9.91210 -9.90572 -9.90197 -9.87711 -9.87696 -0.99588 -0.98659 -0.96968 -0.93946 -0.80709 -0.76456 -0.74104 -0.69992 -0.69181 -0.67396 -0.63163 -0.60863 -0.60488 -0.58672 -0.56262 -0.55081 -0.52465 -0.51466 -0.48265 -0.47935 -0.45559 -0.44029 -0.42190 -0.40998 -0.40604 -0.40353 -0.39226 -0.38491 -0.38439 -0.37575 -0.36480 -0.36099 -0.35946 -0.34681 -0.34661 -0.33500 -0.33024 -0.32943 -0.31933 -0.31075 -0.30728 -0.30208 -0.29353 -0.29311 -0.27322 -0.26309 -0.23683 -0.22412 -0.19850 -0.19139 -0.10968 -0.04803 -0.04480 0.00548 0.01822 0.04626 0.05169 0.07279 0.08974 0.09760 0.11115 0.11393 0.12216 0.12512 0.13559 0.14085 0.14549 0.14720 0.15040 0.15820 0.16787 0.16913 0.17008 0.18464 0.19085 0.19407 0.19818 0.20421 0.20906 0.21591 0.22100 0.22460 0.23691 0.23998 0.24337 0.25194 0.25266 0.26739 0.27258 0.28492 0.28990 0.29554 0.29828 0.30455 0.30505 0.32288 0.33148 0.33456 0.34025 0.34843 0.35045 0.36379 0.36587 0.36590 0.38457 0.38727 0.39193 0.39583 0.41179 0.41471 0.42454 0.42754 0.42895 0.43533 0.44377 0.45363 0.47159 0.47213 0.47943 0.50059 0.50188 0.53272 0.53658 0.54168 0.55318 0.55376 0.57803 0.59882 0.60618 0.60859 0.63064 0.64630 0.66226 0.68444 0.68951 0.70050 0.70069 0.72837 0.73805 0.77202 0.79835 0.80994 0.81133 0.82458 0.84113 0.87835 0.88284 0.90460 0.90911 0.95281 0.96914 0.97177 0.99610 1.00485 1.02230 1.03035 1.04779 1.05841 1.06090 1.07063 1.07334 1.09301 1.11392 1.11907 1.12034 1.12588 1.15433 1.16191 1.17936 1.19932 1.22519 1.23854 1.24137 1.26715 1.27523 1.29127 1.31681 1.35098 1.39413 1.46945 1.67273 1.72610 1.76549 1.79602 22.25990 22.47761 22.52515 22.56098 22.58675 22.61244 22.62983 22.63410 22.63433 22.68862 22.70580 22.70838 22.74119 22.78346 22.80923 41.50767 41.52630 41.53346 41.54951 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 O O O O 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 -0.445284 -0.458968 -0.482910 -0.330898 0.184421 -0.160661 0.360456 0.171744 -0.049678 0.235692 -0.728852 -0.718249 -0.718610 -0.121837 0.203893 0.521539 -0.601471 -0.823672 -0.230120 0.205105 0.235151 0.209970 0.217269 0.262579 0.209856 0.263126 0.217143 0.220442 0.229883 0.229406 0.230127 0.296324 0.397255 0.402734 0.367095 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 O O O O C C C C C C C C C C C C C C C -0.048028 -0.056234 -0.115815 -0.330898 0.184421 0.044445 0.360456 0.171744 -0.049678 0.235692 -0.493702 -0.028430 -0.028485 -0.121837 0.203893 0.521539 -0.381029 -0.134257 0.066204 0.00000 1.74362820e+00 -1.07585790e+00 6.91703763e-04 2.48846476e+02 -1.44688751e+01 2.45196362e+02 1.43277539e-02 1.41852066e-02 9.36663128e+01 0.0006 0.0008 0.0009 5.3484 7.3252 10.1041 45.4738 59.8923 64.9680 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.3592 59.8021 64.8428 71.2508 123.2812 147.3226 178.3535 199.3199 214.1447 215.2028 223.1626 245.2466 253.1590 261.8582 289.7415 306.9203 319.2701 334.1189 370.8822 380.6136 398.5376 404.4249 425.5720 452.5934 466.2598 504.5902 535.0889 561.7724 583.3306 593.6071 593.8003 602.8059 638.2449 667.2477 719.9124 753.5392 796.1734 836.7856 840.0316 882.5327 902.8308 928.9018 949.1087 954.9554 961.6909 979.6795 1001.4422 1049.1756 1050.4190 1071.0279 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