Gaussian 09 GINC-KIMIK2077 CBGUSER 000138480 EM64L-G09RevD.01 12-Jul-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 288.2567999999998 0 1 AuxInfo=1/0/N:13,14,15,17,16,18,7,8,9,10,11,12,19,21,20,22,23,24,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2,17.2,18.2,19.3,20.3,21.3,22.3,23.3,24.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C2C2C2C2HHHHHHHHHHHH/rB:s1;;;s3;s4;s1;s2;s3;s4;s5;s6;s7;s8s13;s9;s10;s11s15;s12s16;s1;s2;s3s19;s4s20;s5;s6s23;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21938.inp" -scrdir="/scratch/" chk=000138480.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 000138480 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 12 12 12 12 12 12 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 20 23 2 7 19 8 20 5 9 21 6 10 22 11 23 12 24 13 25 14 26 15 27 16 28 17 29 18 30 14 31 32 17 33 18 34 35 36 21 22 24 1.4054 1.3998 1.4346 1.3999 1.4345 1.4054 1.3998 1.4345 1.4052 1.3999 1.4346 1.3999 1.4346 1.3999 1.4345 1.3953 1.0878 1.3953 1.0877 1.3953 1.0877 1.3953 1.0878 1.3953 1.0877 1.3953 1.0877 1.3933 1.0862 1.0862 1.3933 1.0862 1.3933 1.0862 1.0861 1.0861 1.2016 1.2016 1.2016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 1 1 8 5 5 9 6 6 10 3 3 11 4 4 12 1 1 13 2 2 14 3 3 15 4 4 16 5 5 17 6 6 18 7 7 14 8 8 13 9 9 17 10 10 18 11 11 15 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 19 19 8 20 20 9 21 21 10 22 22 11 23 23 12 24 24 13 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 14 31 31 13 32 32 17 33 33 18 34 34 15 35 35 16 36 36 119.6903 121.5302 118.7795 119.6846 121.5406 118.7748 119.6862 121.5368 118.777 119.6856 121.5364 118.778 119.685 121.5339 118.7811 119.6912 121.5395 118.7693 120.2312 120.7651 119.0037 120.2323 120.763 119.0047 120.2356 120.7677 118.9967 120.2331 120.7665 119.0004 120.2374 120.7602 119.0025 120.2327 120.7629 119.0044 120.0821 119.9424 119.9754 120.0794 119.9505 119.9701 120.0809 119.9451 119.974 120.0831 119.9449 119.9721 120.0749 119.9442 119.9809 120.0743 119.9462 119.9795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 1 2 3 4 5 6 1 2 3 4 5 6 19 20 21 22 23 24 19 20 21 22 23 24 21 22 19 20 24 23 21 22 19 20 24 23 4 3 4 3 1 1 4 3 4 3 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.4765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.4603 178.4547 178.4618 178.4642 178.4653 180.0167 179.9898 179.9844 180.026 180.0034 179.9908 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 7 7 19 19 2 2 7 7 2 2 19 19 1 1 8 8 1 1 20 20 9 9 21 21 5 5 21 21 10 10 22 22 6 6 22 22 3 3 11 11 3 3 23 23 4 4 24 24 1 1 25 25 2 2 26 26 3 3 27 27 4 4 28 28 5 5 29 29 6 6 30 30 7 7 31 31 9 9 33 33 10 10 34 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 18 8 20 8 20 5 9 5 9 13 25 13 25 6 10 6 10 14 26 14 26 11 23 11 23 15 27 15 27 12 24 12 24 16 28 16 28 4 12 4 12 17 29 17 29 18 30 18 30 14 31 14 31 13 32 13 32 17 33 17 33 18 34 18 34 15 35 15 35 16 36 16 36 8 32 8 32 11 35 11 35 12 36 12 36 -0.0001 -179.9859 179.9715 -0.0144 -0.0045 179.9999 179.9479 -0.0476 -0.0044 179.9961 -179.9767 0.0238 0.0378 179.9905 -179.9291 0.0235 0.0093 -179.9934 179.9955 -0.0071 0.0143 -179.9854 -179.9993 0.001 -0.0144 179.9897 179.9989 0.0029 0.0043 -179.9916 179.98 -0.016 -0.0043 179.9967 -179.9806 0.0203 0.0109 -179.9762 -179.9954 0.0175 -0.0095 -179.9977 179.9902 0.002 -0.0047 -179.9983 179.9914 -0.0023 -0.0003 -179.9988 179.9992 0.0006 -0.014 179.9941 179.9886 -0.0034 0.0096 179.9988 -179.9944 -0.0052 0.0046 179.9957 -179.9964 -0.0052 0.0047 179.9993 179.993 -0.0123 0.0049 -179.9952 179.9987 -0.0014 0.0095 -179.9986 -179.9919 0.0 -0.0047 -179.9993 -179.9939 0.0115 -0.0049 179.9953 -179.996 0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 11944 LenP2D= 38148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.17D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00527 0.00529 0.00898 0.01282 0.01454 0.01456 0.01577 0.01832 0.01832 0.02116 0.02116 0.02117 0.02119 0.02120 0.02120 0.02121 0.02121 0.02121 0.02157 0.02157 0.02157 0.02160 0.02160 0.02160 0.02167 0.02167 0.02167 0.02523 0.02526 0.03027 0.03932 0.04422 0.04422 0.04713 0.04713 0.04713 0.14104 0.14596 0.14599 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16031 0.17841 0.21684 0.22000 0.22000 0.22000 0.22615 0.22615 0.24471 0.24480 0.24480 0.25000 0.25000 0.25000 0.34535 0.35070 0.35074 0.35076 0.35080 0.35084 0.35254 0.35255 0.35257 0.35263 0.35268 0.35343 0.35621 0.39369 0.39370 0.40343 0.40344 0.40345 0.41347 0.41354 0.41474 0.41908 0.41912 0.41915 0.45009 0.45220 0.45224 0.46017 0.46019 0.46055 0.46058 0.46062 0.46328 0.46554 0.46556 0.49253 1.02776 1.02778 1.07021 RFO step: Lambda=-1.31846727D-05 EMin= 5.26850062D-03 1 2 3 0.00092254 0.00000151 0.00000000 0.00000103 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.72381 2.68873 2.70309 2.68864 2.70306 2.72386 2.68872 2.70307 2.72376 2.68880 2.70310 2.68870 2.70312 2.68873 2.70310 2.66551 2.06822 2.66551 2.06821 2.66543 2.06830 2.66553 2.06832 2.66561 2.06830 2.66553 2.06830 2.67587 2.06994 2.06994 2.67581 2.06987 2.67575 2.06987 2.06995 2.06993 2.34197 2.34197 2.34209 2.07870 2.10535 2.09914 2.07868 2.10571 2.09879 2.07869 2.10600 2.09849 2.07858 2.10572 2.09889 2.07831 2.10569 2.09919 2.07838 2.10612 2.09869 2.11060 2.07375 2.09883 2.11062 2.07381 2.09875 2.11099 2.07344 2.09875 2.11101 2.07340 2.09878 2.11094 2.07360 2.09864 2.11101 2.07358 2.09860 2.09387 2.09255 2.09676 2.09390 2.09260 2.09669 2.09352 2.09272 2.09694 2.09357 2.09262 2.09700 2.09391 2.09238 2.09689 2.09383 2.09248 2.09688 3.12979 3.13074 3.13124 3.12992 3.12898 3.13067 3.14153 3.14167 3.14164 3.14151 3.14159 3.14161 -0.00003 3.14148 -3.14147 0.00004 -0.00001 3.14155 -3.14137 0.00018 0.00006 -3.14152 3.14150 -0.00008 -0.00005 -3.14142 3.14136 -0.00001 -0.00004 3.14157 -3.14155 0.00006 -0.00002 -3.14155 -3.14158 0.00007 0.00002 -3.14159 3.14158 -0.00002 -0.00007 3.14144 -3.14154 -0.00003 0.00009 -3.14150 3.14155 -0.00003 -0.00005 3.14145 -3.14157 -0.00007 0.00003 -3.14158 3.14156 -0.00004 0.00002 3.14158 -3.14149 0.00007 -0.00002 3.14157 3.14156 -0.00003 0.00008 -3.14158 -3.14153 0.00000 -0.00002 3.14158 3.14158 0.00000 -0.00005 3.14157 3.14154 -0.00002 -0.00003 3.14156 3.14157 -0.00002 0.00002 3.14159 -3.14154 0.00003 -0.00005 -3.14158 3.14154 0.00001 0.00003 -3.14156 -3.14157 0.00002 -0.00001 -3.14157 3.14156 -0.00001 0.00110 -0.00006 -0.00060 -0.00006 -0.00061 0.00109 -0.00005 -0.00061 0.00110 -0.00006 -0.00061 -0.00005 -0.00061 -0.00005 -0.00061 -0.00065 0.00002 -0.00064 0.00001 -0.00065 0.00002 -0.00065 0.00002 -0.00065 0.00001 -0.00064 0.00001 -0.00029 -0.00013 -0.00013 -0.00029 -0.00013 -0.00029 -0.00013 -0.00013 -0.00013 -0.00051 -0.00051 -0.00051 -0.00035 0.00001 0.00034 -0.00035 0.00001 0.00034 -0.00034 0.00001 0.00033 -0.00034 0.00000 0.00034 -0.00035 0.00000 0.00035 -0.00035 0.00001 0.00034 0.00027 -0.00044 0.00017 0.00027 -0.00044 0.00017 0.00027 -0.00045 0.00018 0.00027 -0.00045 0.00017 0.00027 -0.00044 0.00017 0.00027 -0.00044 0.00017 0.00008 0.00000 -0.00008 0.00008 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00008 -0.00001 -0.00007 0.00008 0.00000 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00298 0.00037 -0.00230 0.00037 -0.00228 0.00297 0.00037 -0.00229 0.00299 0.00036 -0.00229 0.00037 -0.00230 0.00037 -0.00230 -0.00079 0.00048 -0.00079 0.00048 -0.00079 0.00049 -0.00079 0.00048 -0.00079 0.00048 -0.00080 0.00049 0.00041 0.00028 0.00028 0.00041 0.00027 0.00041 0.00027 0.00028 0.00028 0.00088 0.00088 0.00088 -0.00076 -0.00078 0.00154 -0.00075 -0.00078 0.00153 -0.00075 -0.00075 0.00150 -0.00076 -0.00076 0.00152 -0.00077 -0.00079 0.00155 -0.00077 -0.00075 0.00152 0.00072 -0.00287 0.00216 0.00071 -0.00285 0.00214 0.00073 -0.00290 0.00217 0.00074 -0.00290 0.00216 0.00072 -0.00286 0.00214 0.00073 -0.00287 0.00214 0.00004 -0.00025 0.00021 0.00004 -0.00025 0.00022 0.00002 -0.00025 0.00023 0.00002 -0.00026 0.00023 0.00005 -0.00027 0.00023 0.00004 -0.00026 0.00023 0.00070 0.00081 0.00089 0.00073 0.00063 0.00086 -0.00004 0.00004 0.00002 -0.00007 0.00002 -0.00001 -0.00001 -0.00007 0.00012 0.00005 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0.00004 0.00007 0.00005 -0.00017 -0.00004 -0.00014 0.00000 0.00005 0.00001 0.00002 -0.00002 0.00011 0.00003 0.00011 0.00003 0.00007 0.00005 0.00002 0.00000 -0.00003 0.00003 -0.00010 -0.00004 0.00010 -0.00004 0.00012 -0.00002 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 -0.00007 0.00007 0.00001 0.00379 0.00020 -0.00204 0.00020 -0.00204 0.00377 0.00022 -0.00205 0.00378 0.00021 -0.00205 0.00022 -0.00205 0.00023 -0.00207 -0.00167 0.00016 -0.00166 0.00016 -0.00168 0.00016 -0.00168 0.00016 -0.00168 0.00015 -0.00167 0.00016 -0.00063 -0.00033 -0.00033 -0.00063 -0.00033 -0.00063 -0.00033 -0.00033 -0.00033 -0.00017 -0.00017 -0.00018 -0.00147 -0.00025 0.00172 -0.00146 -0.00026 0.00172 -0.00145 -0.00024 0.00169 -0.00146 -0.00030 0.00176 -0.00147 -0.00031 0.00179 -0.00147 -0.00027 0.00174 0.00160 -0.00355 0.00195 0.00159 -0.00353 0.00194 0.00159 -0.00358 0.00199 0.00160 -0.00356 0.00196 0.00159 -0.00352 0.00193 0.00159 -0.00352 0.00194 -0.00013 0.00033 -0.00020 -0.00013 0.00032 -0.00019 -0.00014 0.00032 -0.00018 -0.00014 0.00030 -0.00016 -0.00011 0.00029 -0.00018 -0.00012 0.00029 -0.00017 0.00023 0.00037 0.00025 0.00014 0.00025 0.00039 0.00014 -0.00017 -0.00012 0.00017 0.00002 -0.00002 0.00006 0.00018 -0.00020 -0.00008 -0.00002 0.00010 -0.00044 -0.00033 -0.00011 -0.00013 0.00015 0.00013 0.00014 -0.00028 0.00047 0.00005 0.00006 0.00003 -0.00007 -0.00009 0.00005 -0.00007 0.00001 -0.00011 -0.00003 -0.00001 0.00001 0.00002 0.00011 0.00025 -0.00011 0.00003 -0.00014 -0.00014 0.00007 0.00008 0.00008 0.00026 -0.00005 0.00012 -0.00006 -0.00004 0.00006 0.00008 -0.00002 0.00003 -0.00016 -0.00011 0.00005 0.00003 0.00006 0.00004 -0.00012 -0.00002 -0.00010 0.00001 0.00002 0.00001 0.00001 0.00000 0.00009 0.00004 0.00009 0.00004 0.00005 0.00004 0.00003 0.00003 -0.00004 0.00002 -0.00009 -0.00003 0.00007 -0.00004 0.00009 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00005 0.00005 0.00000 2.72760 2.68893 2.70105 2.68885 2.70102 2.72763 2.68894 2.70102 2.72754 2.68901 2.70105 2.68891 2.70107 2.68895 2.70103 2.66383 2.06838 2.66385 2.06837 2.66375 2.06846 2.66386 2.06848 2.66393 2.06845 2.66386 2.06846 2.67524 2.06961 2.06961 2.67518 2.06954 2.67512 2.06954 2.06962 2.06961 2.34179 2.34180 2.34191 2.07723 2.10510 2.10085 2.07722 2.10545 2.10051 2.07724 2.10576 2.10018 2.07712 2.10542 2.10065 2.07683 2.10537 2.10098 2.07691 2.10585 2.10043 2.11220 2.07021 2.10078 2.11221 2.07028 2.10069 2.11259 2.06987 2.10073 2.11261 2.06984 2.10074 2.11253 2.07008 2.10057 2.11260 2.07006 2.10053 2.09374 2.09288 2.09657 2.09377 2.09292 2.09650 2.09338 2.09304 2.09676 2.09343 2.09292 2.09684 2.09380 2.09267 2.09672 2.09371 2.09277 2.09670 3.13002 3.13111 3.13148 3.13006 3.12923 3.13107 3.14168 3.14150 3.14152 3.14168 3.14161 3.14158 0.00003 -3.14152 3.14151 -0.00004 -0.00003 -3.14154 3.14137 -0.00015 -0.00005 3.14154 -3.14154 0.00005 0.00009 3.14148 -3.14135 0.00004 0.00002 -3.14158 3.14157 -0.00003 0.00003 3.14156 -3.14157 -0.00004 -0.00001 3.14159 3.14159 0.00000 0.00003 -3.14150 3.14153 0.00001 -0.00006 3.14155 -3.14156 0.00004 0.00004 -3.14147 3.14156 0.00004 -0.00003 3.14157 -3.14156 0.00003 0.00000 -3.14157 3.14153 -0.00004 0.00002 -3.14158 -3.14157 0.00001 -0.00005 3.14159 3.14156 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00004 -3.14157 -3.14156 0.00001 0.00002 -3.14158 -3.14158 0.00001 -0.00002 -3.14158 3.14156 0.00000 0.00003 3.14157 -3.14156 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14156 -3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001101 0.000260 0.003960 0.000923 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.395994e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 19 20 23 2 7 19 8 20 5 9 21 6 10 22 11 23 12 24 13 25 14 26 15 27 16 28 17 29 18 30 14 31 32 17 33 18 34 35 36 21 22 24 1.4414 1.4228 1.4304 1.4228 1.4304 1.4414 1.4228 1.4304 1.4414 1.4229 1.4304 1.4228 1.4304 1.4228 1.4304 1.4105 1.0945 1.4105 1.0944 1.4105 1.0945 1.4105 1.0945 1.4106 1.0945 1.4105 1.0945 1.416 1.0954 1.0954 1.416 1.0953 1.4159 1.0953 1.0954 1.0954 1.2393 1.2393 1.2394 -DE/DX = 0.0011|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0011|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0011|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005 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 2 2 7 1 1 8 5 5 9 6 6 10 3 3 11 4 4 12 1 1 13 2 2 14 3 3 15 4 4 16 5 5 17 6 6 18 7 7 14 8 8 13 9 9 17 10 10 18 11 11 15 12 12 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 19 19 8 20 20 9 21 21 10 22 22 11 23 23 12 24 24 13 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 14 31 31 13 32 32 17 33 33 18 34 34 15 35 35 16 36 36 119.1005 120.6278 120.2717 119.0996 120.6484 120.252 119.1002 120.6651 120.2347 119.0938 120.6487 120.2576 119.0782 120.6469 120.275 119.0822 120.6718 120.246 120.9287 118.8173 120.254 120.9298 118.8205 120.2497 120.9511 118.7996 120.2493 120.9521 118.7968 120.2511 120.9482 118.8085 120.2433 120.9519 118.8074 120.2407 119.9699 119.8944 120.1358 119.9715 119.8971 120.1314 119.9501 119.9041 120.1458 119.9525 119.8981 120.1493 119.9723 119.8846 120.1432 119.9675 119.8903 120.1422 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 1 2 3 4 5 6 1 2 3 4 5 19 20 21 22 23 24 19 20 21 22 23 21 22 19 20 24 23 21 22 19 20 24 4 3 4 3 1 1 4 3 4 3 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.3239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3782 179.4068 179.331 179.2771 179.3744 179.9964 180.0045 180.003 179.9952 180.0 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 7 7 19 19 2 2 7 7 2 2 19 19 1 1 8 8 1 1 20 20 9 9 21 21 5 5 21 21 10 10 22 22 6 6 22 22 3 3 11 11 3 3 23 23 4 4 24 24 1 1 25 25 2 2 26 26 3 3 27 27 4 4 28 28 5 5 29 29 6 6 30 30 7 7 31 31 9 9 33 33 10 10 34 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 2 2 2 2 3 3 3 3 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 17 17 17 17 18 18 18 8 20 8 20 5 9 5 9 13 25 13 25 6 10 6 10 14 26 14 26 11 23 11 23 15 27 15 27 12 24 12 24 16 28 16 28 4 12 4 12 17 29 17 29 18 30 18 30 14 31 14 31 13 32 13 32 17 33 17 33 18 34 18 34 15 35 15 35 16 36 16 36 8 32 8 32 11 35 11 35 12 36 12 -0.0019 -180.0065 180.0069 0.0023 -0.0005 -180.0026 180.0125 0.0104 0.0036 180.0044 -180.0052 -0.0044 -0.0031 180.0097 -180.0131 -0.0003 -0.002 -180.0011 180.0025 0.0034 -0.0011 180.0022 -179.9995 0.0037 0.001 180.0004 179.9994 -0.0011 -0.0043 -180.0088 180.003 -0.0015 0.0051 180.0054 -180.0022 -0.0019 -0.0026 -180.0079 180.001 -0.0042 0.0015 180.0007 -180.0017 -0.0026 0.0012 -180.0006 180.0057 0.0039 -0.0014 -180.001 -180.0021 -0.0018 0.0043 180.0008 180.0034 -0.0001 -0.0013 -180.0007 179.9993 -0.0001 -0.0027 -180.0011 -180.003 -0.0014 -0.0019 -180.0019 -180.001 -0.0011 0.0012 -180.0004 180.003 0.0015 -0.0026 180.0009 -180.003 0.0006 0.0017 -179.9982 180.0011 0.0011 -0.0004 180.0011 -180.002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2567999999998 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4.816597 3.617955 2.495409 2.669757 1.430419 6.390780 6.110304 4.970332 3.783513 3.608374 2.474031 7.400878 7.281176 5.519421 4.279973 4.960443 3.769599 4.139362 3.679664 3.678750 2.900224 1.239380 0.000000 2.173346 3.456993 4.796339 7.126524 6.055081 7.563894 1.094456 3.919731 5.097466 8.248924 7.263184 8.979854 2.177846 3.441376 6.488451 9.552369 7.450974 9.877153 2.685699 4.663744 3.569552 5.787176 6.342078 6.813558 0.000000 3.456967 2.173337 7.125885 4.795432 7.564074 6.053697 3.919726 1.094450 8.247681 5.097697 8.980101 7.262237 3.441358 2.177798 9.551367 6.488899 9.876799 7.450845 4.663508 2.685303 5.786380 3.568295 6.813907 6.340587 5.014164 0.000000 4.793992 6.052211 2.173181 7.562446 3.456927 7.125278 5.096310 7.260975 1.094496 8.978403 3.919338 8.247955 6.487599 7.449522 2.177791 9.875997 3.441146 9.551233 3.567083 6.338489 2.684648 6.811456 4.663627 5.786250 4.456276 8.205639 0.000000 6.054082 4.795688 7.562994 2.173198 7.126472 3.456846 7.262746 5.097542 8.978834 1.094507 8.249579 3.919276 7.450987 6.488755 9.876880 2.177869 9.552628 3.441202 6.340101 3.568717 6.811766 2.685115 5.787460 4.663868 8.207474 4.457202 9.470181 0.000000 7.127279 7.564753 3.456782 6.055908 2.173268 4.797677 8.249481 8.980638 3.919340 7.264651 1.094495 5.100139 9.552800 9.877740 3.441375 7.453482 2.177812 6.491355 5.787684 6.813969 4.663854 6.342102 2.685619 3.570140 8.208215 9.472830 5.013817 8.209212 0.000000 7.563855 7.126194 6.053637 3.456776 4.795784 2.173271 8.979802 8.248276 7.262782 3.919267 5.099350 1.094497 9.876773 9.551651 7.452361 3.441255 6.490783 2.177751 6.812803 5.786746 6.339584 4.663644 3.568041 2.685027 9.472053 8.206989 8.207079 5.013755 4.459851 0.000000 3.454473 3.944580 7.125955 8.044526 8.250428 8.852628 2.174743 3.440577 7.576766 8.860851 9.554819 10.260415 1.095364 2.182271 8.977630 10.259777 9.878368 10.893827 4.647251 5.374930 5.774233 6.614239 8.253899 8.439677 2.507885 4.347878 6.964159 8.505457 10.423551 10.947500 0.000000 3.944542 3.454465 8.044494 7.125325 8.853279 8.249263 3.440532 2.174777 8.860034 7.577085 10.260937 9.553974 2.182226 1.095366 10.259005 8.978104 10.893662 9.878284 5.374912 4.647000 6.614215 5.773433 8.440438 8.252651 4.347876 2.507861 8.504047 6.965059 10.948456 10.422375 2.515794 0.000000 7.124534 8.248574 3.454659 8.852851 3.944999 8.045022 7.576019 9.553357 2.174778 10.260757 3.440640 8.861803 8.977058 9.877401 1.095325 10.894616 2.182320 10.260664 5.772885 8.251520 4.646856 8.439025 5.375383 6.614746 6.964195 10.421749 2.507928 10.947395 4.347938 8.507003 9.472072 10.949004 0.000000 8.249823 7.125695 8.852314 3.454714 8.044958 3.944931 9.554610 7.577014 10.260275 2.174768 8.862301 3.440562 9.878529 8.978035 10.894620 1.095329 10.261112 2.182330 8.252357 5.773931 8.438348 4.647168 6.614673 5.375300 10.423009 6.965120 10.946586 2.507922 8.508006 4.347875 10.950119 9.472972 11.989940 0.000000 8.044495 8.852689 3.944539 8.250593 3.454604 7.126818 8.860588 10.260479 3.440377 9.555537 2.174690 7.579036 10.259461 10.893665 2.182327 9.880267 1.095368 8.980103 6.614202 8.439263 5.374891 8.253134 4.647262 5.774616 8.505407 10.947552 4.347861 10.423622 2.507622 6.967471 10.949940 11.989028 2.516106 10.951931 0.000000 8.852907 8.044614 8.248996 3.944668 7.125570 3.454652 10.260728 8.860600 9.554167 3.440412 7.578517 2.174711 10.893824 10.259491 9.879461 2.182281 8.979712 1.095362 8.439079 6.614343 8.251416 5.375037 5.773341 4.646947 10.947801 8.505405 10.421996 4.347899 6.967480 2.507634 11.989185 10.949948 10.951189 2.516112 9.475097 0.000000 0.2184153 0.2183875 0.1092007 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= 249 249 249 249 249 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 74460 LenC2= 11908 LenP2D= 37914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.29D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 247 247 247 247 248 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -920.069111891647 -920.163549337796 -0.094437446148 -920.302108100815 -0.138558763019 -920.306426570156 -0.004318469341 -920.332024589126 -0.025598018970 -920.332155502276 -0.000130913150 -920.332194103298 -0.000038601022 -920.332197104262 -0.000003000964 -920.332019309301 0.000177794961 -920.332047905144 -0.000028595843 -920.332038063429 0.000009841714 -920.332048347851 -0.000010284422 -920.332048857643 -0.000000509791 -920.332048857982 -0.000000000339 -920.332048858269 -0.000000000287 -920.332048858270 -0.000000000001 -920.332048858268 0.000000000002 -920.332048858 17 9.167527668736e+02 -5.396947027972e+03 1.929694231817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230878 IEndB= 230878 NGot= 402653184 MDV= 402508907 LenX= 402508907 LenY= 402438770 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. -6.51094501e-06 4.01878888e-05 1.15526986e-03 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 6 6 6 6 6 6 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 -0.030275844 -0.004100134 0.000010656 0.005029803 0.030051669 -0.000002144 0.023574331 -0.019272681 -0.000042220 0.018834578 -0.024120018 0.000002196 0.011554569 0.028296016 0.000007327 -0.028671431 -0.010783314 -0.000010332 0.000652188 -0.013397916 -0.000004404 0.013216249 -0.000896770 -0.000013213 -0.007550840 -0.010926606 0.000015394 0.011165620 0.007215268 -0.000013911 -0.011795093 0.006066168 -0.000011252 -0.005659756 0.011952507 0.000010800 -0.001014523 -0.012874252 -0.000007343 0.012895150 0.000644596 0.000018860 -0.005990520 -0.011532358 -0.000017659 0.011680834 0.005715379 0.000009055 -0.010588834 0.007176043 0.000021253 -0.006994682 0.010728265 0.000000814 0.070344267 -0.015995417 -0.000014158 0.014085817 -0.070691305 0.000007038 -0.068239611 0.023109423 0.000019478 -0.021291886 0.068881511 -0.000003271 -0.049104196 -0.052933585 0.000010170 0.054226265 0.047631737 -0.000001911 -0.005288983 -0.000570845 0.000000691 0.000724943 0.005282941 -0.000004393 0.004253088 -0.003333615 -0.000000481 0.003136685 -0.004318819 -0.000001632 0.002139830 0.004911442 0.000004607 -0.004994503 -0.002001648 -0.000000824 0.001379717 -0.006111863 0.000002306 0.006065966 -0.001528273 0.000005058 -0.004335213 -0.004462182 0.000003547 0.004585809 0.004218575 -0.000002046 -0.006022101 0.001878243 -0.000001118 -0.001727693 0.006091820 0.000003061 0.070691305 0.019069900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.349279085255 -920.349411490197 -0.000132404942 -920.349394157353 0.000017332844 -920.349423191486 -0.000029034133 -920.349424792470 -0.000001600984 -920.349424883143 -0.000000090673 -920.349424883484 -0.000000000341 -920.349424884419 -0.000000000935 -920.349424884527 -0.000000000107 -920.349424884548 -0.000000000021 -920.349424884544 0.000000000004 -920.349424885 11 9.153169993558e+02 -5.355379485080e+03 1.909701814563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230878 IEndB= 230878 NGot= 402653184 MDV= 402508907 LenX= 402508907 LenY= 402438770 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.942764 -9.942758 -9.942742 -9.942524 -9.942521 -9.942509 -9.918325 -9.918321 -9.918320 -9.918314 -9.918310 -9.918298 -9.917509 -9.917508 -9.917503 -9.917215 -9.917214 -9.917214 -9.914748 -9.914695 -9.914675 -9.913201 -9.913146 -9.913130 -0.799517 -0.796209 -0.796207 -0.727784 -0.722055 -0.722044 -0.704653 -0.704633 -0.698512 -0.660372 -0.660368 -0.646652 -0.596453 -0.577352 -0.577348 -0.559346 -0.557542 -0.557526 -0.506640 -0.506630 -0.486270 -0.466743 -0.447870 -0.447867 -0.427233 -0.421997 -0.421993 -0.410292 -0.410266 -0.399911 -0.390668 -0.388369 -0.388331 -0.362179 -0.350418 -0.350415 -0.334780 -0.332066 -0.332057 -0.323399 -0.321022 -0.320998 -0.289759 -0.289749 -0.287132 -0.252950 -0.252926 -0.247192 -0.245800 -0.235528 -0.235487 -0.209628 -0.209625 -0.180583 -0.104557 -0.070259 -0.070257 -0.040627 -0.031939 -0.031934 0.004469 0.004494 0.016428 0.040489 0.057695 0.057711 0.085274 0.085281 0.105977 0.117387 0.118849 0.124241 0.124246 0.130141 0.130157 0.130954 0.130968 0.145312 0.145320 0.148321 0.149308 0.164846 0.164859 0.176907 0.176927 0.180307 0.180528 0.191517 0.191553 0.215012 0.215019 0.224659 0.229468 0.229801 0.229858 0.238591 0.247019 0.267367 0.267372 0.270532 0.270552 0.290271 0.292018 0.299755 0.299771 0.309747 0.309753 0.313035 0.323917 0.324951 0.325002 0.336829 0.337957 0.338009 0.340043 0.351026 0.351037 0.366576 0.366618 0.366628 0.369302 0.372182 0.372233 0.375898 0.375929 0.377609 0.389006 0.389044 0.400206 0.402875 0.402884 0.405175 0.419836 0.420788 0.420801 0.425201 0.425212 0.431391 0.446868 0.447973 0.447977 0.454775 0.454844 0.461081 0.487800 0.526761 0.526853 0.532200 0.541964 0.542038 0.545997 0.550427 0.570314 0.570382 0.596529 0.596580 0.599336 0.608927 0.608947 0.611548 0.611558 0.650655 0.664415 0.672187 0.672193 0.689289 0.718519 0.718615 0.725099 0.725171 0.742230 0.791432 0.827133 0.827239 0.839257 0.839321 0.849119 0.890151 0.890234 0.901476 0.908203 0.930374 0.930397 0.935606 0.935685 0.950063 0.974171 0.974370 0.974395 0.984203 0.984235 1.004244 1.034670 1.034681 1.089714 1.092172 1.092186 1.099156 1.122545 1.122597 1.164549 1.164569 1.167391 1.171750 1.221637 1.221658 1.280499 1.280563 1.280568 1.286234 1.294106 1.294142 1.379994 1.453982 1.454019 1.476344 22.209447 22.408094 22.408101 22.460940 22.490809 22.490851 22.568264 22.568273 22.574219 22.583022 22.583033 22.629027 22.669912 22.669921 22.702379 22.702972 22.726581 22.726595 22.774866 22.774894 22.777272 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17432 0.81383 0.75431 0.45085 0.88950 0.92834 0.80102 -0.16969 -0.19554 0.21453 1.17432 0.81383 0.75431 0.45090 0.92835 0.88952 0.80102 -0.20123 -0.16392 0.21452 1.17432 0.81383 0.75430 0.45096 0.89954 0.91829 0.80102 -0.07973 -0.28519 0.21450 1.17432 0.81383 0.75430 0.45088 0.91916 0.89867 0.80103 -0.28318 -0.08186 0.21450 1.17432 0.81383 0.75429 0.45087 0.91812 0.89971 0.80102 -0.09503 -0.27011 0.21456 1.17432 0.81383 0.75429 0.45095 0.89888 0.91898 0.80102 -0.26631 -0.09861 0.21457 1.17439 0.81397 0.75282 0.57208 0.93648 0.91814 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1.17443 0.81370 0.75162 0.33214 0.82191 0.94866 0.79892 0.25371 0.07417 0.19561 1.17443 0.81370 0.75160 0.33230 0.95164 0.81895 0.79892 0.10300 0.22473 0.19557 1.17443 0.81370 0.75160 0.33220 0.81720 0.95340 0.79892 0.22841 0.09914 0.19557 1.17443 0.81370 0.75163 0.33194 0.89227 0.87823 0.79888 0.18800 0.13988 0.19564 1.17443 0.81370 0.75164 0.33204 0.88225 0.88823 0.79889 0.13529 0.19275 0.19564 0.51468 0.22802 0.51468 0.22801 0.51467 0.22806 0.51467 0.22809 0.51467 0.22810 0.51467 0.22809 0.51525 0.25197 0.51525 0.25198 0.51526 0.25190 0.51526 0.25191 0.51525 0.25199 0.51525 0.25196 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 C C C C C C 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 0.338549 0.338393 0.338166 0.338364 0.338425 0.338110 -0.430178 -0.430219 -0.430121 -0.430088 -0.430082 -0.430141 -0.233513 -0.233465 -0.233590 -0.233627 -0.233511 -0.233457 -0.164612 -0.164860 -0.164851 -0.164578 -0.164617 -0.164853 0.257299 0.257306 0.257271 0.257245 0.257232 0.257240 0.232779 0.232771 0.232837 0.232829 0.232763 0.232784 0.00000 3.37956219e-04 -5.72434841e-04 -3.67640677e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0009 -0.0015 -0.0009 0.0019 -106.1795 -106.1749 -146.1610 0.0067 0.0000 0.0004 13.3256 13.3302 -26.6559 0.0067 0.0000 0.0004 -25.3364 23.3740 -0.1285 25.3785 -23.4380 -0.0465 0.0104 -0.0138 -0.0531 0.0024 -5371.3323 -5371.2430 -163.7598 -0.0807 -0.0663 -0.0674 -0.0291 -0.1015 -0.0302 -1790.4517 -1222.2935 -1222.3022 0.0123 -0.0512 -0.0750 0 -920.3494249 3.135E-9 6.038E-4 9.9072828,9.9107129,-19.8179957,0.0050067,0.0000101,0.0003121 C01 [X(C24H12)] 0.000338 -0.0005724 -0.0003676 @ -0.001887521 -0.000912648 -0.000009299 0.000964276 0.001864754 -0.000001020 0.001144839 -0.001749810 0.000005858 0.001734633 -0.001179037 -0.000007645 0.000153457 0.002093822 -0.000006130 -0.002101234 -0.000113916 -0.000001918 0.001329119 -0.000178972 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-0.000065332 -0.000000112 0.000115761 -0.000069550 -0.000001005 0.000061002 -0.000117588 0.000000417 288.2567999999998 AuxInfo=1/0/N:13,14,15,17,16,18,7,8,9,10,11,12,19,21,20,22,23,24,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2,17.2,18.2,19.3,20.3,21.3,22.3,23.3,24.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C2C2C2C2HHHHHHHHHHHH/rB:s1;;;s3;s4;s1;s2;s3;s4;s5;s6;s7;s8s13;s9;s10;s11s15;s12s16;s1;s2;s3s19;s4s20;s5;s6s23;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000138480 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C24H12)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2567999999998 0 1 AuxInfo=1/0/N:13,14,15,17,16,18,7,8,9,10,11,12,19,21,20,22,23,24,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2,17.2,18.2,19.3,20.3,21.3,22.3,23.3,24.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C2C2C2C2HHHHHHHHHHHH/rB:s1;;;s3;s4;s1;s2;s3;s4;s5;s6;s7;s8s13;s9;s10;s11s15;s12s16;s1;s2;s3s19;s4s20;s5;s6s23;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32337.inp" -scrdir="/scratch/" chk=000138480-Freq.chk nprocshared=4 mem=7GB #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 000138480 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 12 12 12 12 12 12 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002133 0.000607 0.010049 0.002083 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.597996e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1610.0112409473 264 624 264 78 78 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 36 36 36 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 0 288.2567999999998 AuxInfo=1/0/N:13,14,15,17,16,18,7,8,9,10,11,12,19,21,20,22,23,24,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2,17.2,18.2,19.3,20.3,21.3,22.3,23.3,24.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C2C2C2C2HHHHHHHHHHHH/rB:s1;;;s3;s4;s1;s2;s3;s4;s5;s6;s7;s8s13;s9;s10;s11s15;s12s16;s1;s2;s3s19;s4s20;s5;s6s23;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.441376 0.000000 4.099957 4.979290 0.000000 4.979813 4.099950 5.540758 0.000000 4.980428 5.541861 1.441405 4.979912 0.000000 5.541452 4.979546 4.978974 1.441353 4.100031 0.000000 1.422814 2.469162 4.982850 6.362640 6.076598 6.964123 0.000000 2.469111 1.422769 6.362191 4.982311 6.964494 6.075412 2.825285 0.000000 4.981760 6.074762 1.422809 6.963438 2.469178 6.362011 5.560783 7.389840 0.000000 6.075988 4.982716 6.963466 1.422851 6.362735 2.469089 7.390992 5.561301 8.386076 0.000000 6.362986 6.964500 2.468889 6.076798 1.422797 4.983700 7.391179 8.387057 2.824854 7.391858 0.000000 6.964120 6.362336 6.075216 2.468909 4.982688 1.422812 8.386717 7.390329 7.390572 2.824780 5.562848 0.000000 2.465152 2.849216 6.359840 6.949164 7.387840 7.769996 1.410525 2.447503 6.971309 7.777154 8.734865 9.174052 0.000000 2.849176 2.465129 6.949130 6.359418 7.770675 7.386791 2.447480 1.410529 7.776306 6.971829 9.174585 8.734088 1.416009 0.000000 6.359048 7.386469 2.465383 7.770367 2.849673 6.949699 6.971265 8.733838 1.410483 9.174533 2.447529 7.778029 8.381791 9.172127 0.000000 7.387444 6.359862 7.769759 2.465482 6.949631 2.849602 8.734803 6.971840 9.174001 1.410540 7.778589 2.447409 9.172915 8.382368 9.799294 0.000000 6.949127 7.770032 2.849171 7.387909 2.465422 6.360665 7.776908 9.174099 2.447173 8.735381 1.410580 6.973428 9.172607 9.798298 1.415978 9.174225 0.000000 7.770329 6.949254 7.386623 2.849306 6.359853 2.465445 9.174415 7.776855 8.734293 2.447223 6.973389 1.410541 9.798465 9.172584 9.173736 1.415944 8.383969 0.000000 1.430414 2.494878 2.669683 4.816039 3.619143 4.998017 2.474345 3.783148 3.606725 6.109978 4.970996 6.390027 3.769611 4.279549 4.959139 7.280968 5.518834 7.400381 0.000000 2.495119 1.430397 4.815464 2.669689 4.998430 3.618283 3.783346 2.474049 6.108948 3.607681 6.390619 4.970421 4.279569 3.769411 7.280326 4.959909 7.400411 5.518982 2.899285 0.000000 2.669683 3.617907 1.430404 4.997207 2.495357 4.815126 3.607922 4.970229 2.473874 6.389229 3.783300 6.109115 4.959925 5.518849 3.769428 7.399663 4.279525 7.280011 1.239315 3.678346 0.000000 3.618633 2.669675 4.997753 1.430418 4.816684 2.495120 4.970791 3.607170 6.389517 2.474207 6.111048 3.783193 5.518876 4.959375 7.400484 3.769724 7.281511 4.279678 3.679292 1.239317 4.138194 0.000000 4.817761 4.999509 2.495153 3.619041 1.430429 2.669761 6.111655 6.391343 3.783378 4.971095 2.474385 3.607217 7.282351 7.401697 4.280059 5.519345 3.769844 4.959582 3.680737 4.140057 2.900092 3.680520 0.000000 4.998816 4.816597 3.617955 2.495409 2.669756 1.430420 6.390781 6.110305 4.970332 3.783513 3.608374 2.474031 7.400878 7.281176 5.519421 4.279973 4.960443 3.769600 4.139362 3.679664 3.678749 2.900225 1.239380 0.000000 2.173347 3.456993 4.796340 7.126525 6.055082 7.563894 1.094455 3.919731 5.097466 8.248925 7.263184 8.979854 2.177845 3.441375 6.488451 9.552369 7.450975 9.877153 2.685700 4.663744 3.569552 5.787176 6.342078 6.813558 0.000000 3.456966 2.173336 7.125885 4.795432 7.564074 6.053697 3.919726 1.094450 8.247681 5.097697 8.980101 7.262237 3.441358 2.177798 9.551366 6.488899 9.876799 7.450845 4.663508 2.685303 5.786380 3.568294 6.813906 6.340587 5.014164 0.000000 4.793993 6.052212 2.173181 7.562446 3.456928 7.125279 5.096310 7.260975 1.094495 8.978404 3.919338 8.247955 6.487599 7.449522 2.177790 9.875998 3.441146 9.551233 3.567083 6.338490 2.684649 6.811456 4.663627 5.786251 4.456277 8.205639 0.000000 6.054081 4.795688 7.562994 2.173197 7.126472 3.456845 7.262746 5.097542 8.978834 1.094506 8.249578 3.919276 7.450988 6.488755 9.876879 2.177869 9.552628 3.441202 6.340101 3.568717 6.811765 2.685115 5.787459 4.663868 8.207474 4.457203 9.470182 0.000000 7.127279 7.564752 3.456782 6.055907 2.173268 4.797676 8.249482 8.980638 3.919340 7.264651 1.094496 5.100138 9.552799 9.877740 3.441375 7.453482 2.177813 6.491355 5.787684 6.813969 4.663854 6.342101 2.685619 3.570140 8.208215 9.472830 5.013818 8.209211 0.000000 7.563856 7.126194 6.053638 3.456776 4.795785 2.173271 8.979802 8.248277 7.262783 3.919267 5.099351 1.094496 9.876773 9.551651 7.452361 3.441255 6.490784 2.177751 6.812804 5.786746 6.339584 4.663645 3.568042 2.685027 9.472054 8.206989 8.207079 5.013755 4.459851 0.000000 3.454473 3.944579 7.125954 8.044526 8.250428 8.852628 2.174742 3.440577 7.576765 8.860850 9.554818 10.260415 1.095363 2.182271 8.977629 10.259777 9.878367 10.893826 4.647250 5.374929 5.774233 6.614238 8.253898 8.439677 2.507884 4.347877 6.964158 8.505456 10.423550 10.947500 0.000000 3.944543 3.454465 8.044495 7.125325 8.853279 8.249264 3.440533 2.174777 8.860034 7.577085 10.260937 9.553975 2.182227 1.095367 10.259005 8.978104 10.893662 9.878284 5.374913 4.647000 6.614215 5.773433 8.440438 8.252651 4.347876 2.507861 8.504047 6.965059 10.948456 10.422376 2.515794 0.000000 7.124535 8.248574 3.454659 8.852851 3.944999 8.045022 7.576019 9.553357 2.174778 10.260757 3.440640 8.861803 8.977058 9.877401 1.095326 10.894616 2.182320 10.260664 5.772885 8.251520 4.646856 8.439025 5.375383 6.614746 6.964196 10.421749 2.507927 10.947394 4.347939 8.507004 9.472071 10.949004 0.000000 8.249823 7.125695 8.852314 3.454714 8.044958 3.944930 9.554611 7.577014 10.260275 2.174768 8.862300 3.440563 9.878530 8.978034 10.894620 1.095329 10.261112 2.182330 8.252357 5.773931 8.438348 4.647168 6.614673 5.375300 10.423010 6.965120 10.946587 2.507922 8.508005 4.347875 10.950118 9.472972 11.989941 0.000000 8.044494 8.852689 3.944538 8.250593 3.454603 7.126818 8.860588 10.260479 3.440377 9.555537 2.174690 7.579036 10.259460 10.893664 2.182327 9.880267 1.095368 8.980103 6.614201 8.439263 5.374891 8.253133 4.647262 5.774616 8.505407 10.947551 4.347860 10.423621 2.507623 6.967472 10.949939 11.989028 2.516106 10.951930 0.000000 8.852907 8.044614 8.248997 3.944668 7.125570 3.454652 10.260729 8.860601 9.554167 3.440413 7.578517 2.174712 10.893824 10.259491 9.879461 2.182281 8.979713 1.095362 8.439079 6.614344 8.251416 5.375038 5.773341 4.646948 10.947802 8.505405 10.421997 4.347899 6.967479 2.507633 11.989185 10.949948 10.951189 2.516112 9.475097 0.000000 C24H12 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 0 288.2567999999998 AuxInfo=1/0/N:13,14,15,17,16,18,7,8,9,10,11,12,19,21,20,22,23,24,1,2,3,4,5,6/E:(1,2,3,4,5,6)(7,8,9,10,11,12)(13,14,15,16,17,18)(19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2,17.2,18.2,19.3,20.3,21.3,22.3,23.3,24.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2C2C2C2C2HHHHHHHHHHHH/rB:s1;;;s3;s4;s1;s2;s3;s4;s5;s6;s7;s8s13;s9;s10;s11s15;s12s16;s1;s2;s3s19;s4s20;s5;s6s23;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2184153 0.2183875 0.1092007 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= 14196 NPrTT= 74460 LenC2= 11908 LenP2D= 37914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.29D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 248 248 248 248 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -920.118488762276 -920.201159896321 -0.082671134045 -920.308636638614 -0.107476742293 -920.311913485446 -0.003276846831 -920.349216585064 -0.037303099619 -920.349358276077 -0.000141691013 -920.349404143321 -0.000045867244 -920.349331324753 0.000072818568 -920.349329782321 0.000001542432 -920.349331709901 -0.000001927579 -920.349331950670 -0.000000240770 -920.349331997950 -0.000000047280 -920.349332002681 -0.000000004732 -920.349332002984 -0.000000000303 -920.349332003013 -0.000000000029 -920.349332003 15 9.153177244245e+02 -5.355381217634e+03 1.909702920259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353680. IVT= 231310 IEndB= 231310 NGot= 939524096 MDV= 327475097 LenX= 327475097 LenY= 327404960 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= 34980 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621133264. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 1.71D+03 2.31D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 4.91D+02 5.93D+00. 108 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 4.25D+00 2.18D-01. 108 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 2.45D-03 4.52D-03. 97 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 6.54D-07 8.45D-05. 24 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.08D-10 7.52D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.43D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 555 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 441.230 0.001 441.197 -0.009 -0.004 92.623 984.069 0.016 983.994 -0.023 -0.012 137.659 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3467.100S 2017-07-12T15:00:04.000+02:00 -9.94275 -9.94274 -9.94273 -9.94251 -9.94251 -9.94250 -9.91831 -9.91831 -9.91830 -9.91830 -9.91829 -9.91828 -9.91749 -9.91749 -9.91749 -9.91720 -9.91720 -9.91720 -9.91473 -9.91471 -9.91468 -9.91318 -9.91315 -9.91313 -0.79951 -0.79620 -0.79620 -0.72778 -0.72205 -0.72204 -0.70465 -0.70463 -0.69851 -0.66037 -0.66036 -0.64665 -0.59645 -0.57735 -0.57734 -0.55934 -0.55754 -0.55752 -0.50663 -0.50662 -0.48626 -0.46674 -0.44787 -0.44786 -0.42723 -0.42199 -0.42199 -0.41029 -0.41026 -0.39991 -0.39066 -0.38837 -0.38833 -0.36216 -0.35040 -0.35040 -0.33477 -0.33206 -0.33205 -0.32339 -0.32101 -0.32099 -0.28975 -0.28975 -0.28712 -0.25294 -0.25292 -0.24719 -0.24580 -0.23552 -0.23549 -0.20963 -0.20962 -0.18058 -0.10455 -0.07025 -0.07025 -0.04062 -0.03193 -0.03192 0.00448 0.00450 0.01643 0.04049 0.05770 0.05771 0.08535 0.08536 0.10599 0.11741 0.11885 0.12424 0.12427 0.13015 0.13016 0.13096 0.13097 0.14532 0.14533 0.14834 0.14931 0.16485 0.16488 0.17697 0.17698 0.18031 0.18053 0.19159 0.19161 0.21503 0.21504 0.22466 0.22948 0.22985 0.22989 0.23869 0.24700 0.26754 0.26755 0.27055 0.27057 0.29029 0.29216 0.29979 0.29981 0.30977 0.30979 0.31317 0.32392 0.32496 0.32501 0.33699 0.33797 0.33802 0.34004 0.35104 0.35104 0.36658 0.36666 0.36670 0.36930 0.37217 0.37221 0.37591 0.37594 0.37763 0.38919 0.38922 0.40017 0.40291 0.40293 0.40519 0.41982 0.42078 0.42080 0.42520 0.42522 0.43141 0.44694 0.44798 0.44800 0.45479 0.45487 0.46109 0.48779 0.52677 0.52683 0.53218 0.54199 0.54204 0.54606 0.55035 0.57031 0.57035 0.59650 0.59657 0.59933 0.60894 0.60898 0.61154 0.61155 0.65066 0.66438 0.67216 0.67217 0.68925 0.71843 0.71852 0.72513 0.72516 0.74214 0.79137 0.82714 0.82718 0.83936 0.83941 0.84910 0.89015 0.89023 0.90147 0.90824 0.93038 0.93042 0.93564 0.93571 0.95006 0.97429 0.97439 0.97442 0.98423 0.98425 1.00420 1.03464 1.03469 1.08969 1.09221 1.09224 1.09919 1.12265 1.12268 1.16457 1.16461 1.16759 1.17177 1.22163 1.22166 1.28053 1.28058 1.28060 1.28624 1.29419 1.29421 1.37998 1.45397 1.45400 1.47632 22.20946 22.40811 22.40812 22.46095 22.49082 22.49086 22.56828 22.56829 22.57423 22.58304 22.58305 22.62904 22.66993 22.66993 22.70239 22.70299 22.72660 22.72661 22.77488 22.77491 22.77729 22.83488 22.83491 22.92346 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 C C C C C C 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 0.338644 0.338101 0.338276 0.338378 0.338556 0.338560 -0.430209 -0.430222 -0.430219 -0.430144 -0.430158 -0.430184 -0.233517 -0.233423 -0.233625 -0.233655 -0.233501 -0.233481 -0.164582 -0.164707 -0.164904 -0.164780 -0.164569 -0.164912 0.257313 0.257314 0.257253 0.257221 0.257232 0.257238 0.232766 0.232752 0.232842 0.232833 0.232745 0.232769 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C C C C C C C C C C C C C C C C C 0.338644 0.338101 0.338276 0.338378 0.338556 0.338560 -0.172896 -0.172909 -0.172966 -0.172923 -0.172925 -0.172946 -0.000751 -0.000671 -0.000783 -0.000822 -0.000757 -0.000712 -0.164582 -0.164707 -0.164904 -0.164780 -0.164569 -0.164912 0.00000 -1.46529075e-04 5.84374510e-04 3.67521375e-04 4.41229959e+02 1.19427681e-03 4.41197018e+02 -8.65329525e-03 -4.25621540e-03 9.26227902e+01 -0.0010 0.0003 0.0004 1.4316 6.0908 6.1017 45.6693 46.2297 60.7869 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.6609 46.2295 60.7869 95.8356 96.7191 97.6104 148.4428 148.8124 180.9371 211.0468 211.3370 265.6616 265.9504 291.9925 330.7119 401.0601 401.4880 401.6853 437.3464 458.8243 459.8811 489.6324 492.1304 530.7582 531.0366 565.9157 566.3758 572.2651 572.5357 581.0965 581.1394 586.8484 587.6689 653.9284 697.5696 697.6746 761.5421 761.7793 762.9201 770.4687 770.6123 771.8654 826.6277 826.7472 876.9427 885.6068 888.4970 889.1954 959.7956 960.3888 961.3080 991.0670 991.2636 991.3477 1029.6399 1034.2955 1034.4655 1078.4990 1078.7249 1101.9798 1150.3854 1154.2787 1154.3294 1173.2887 1173.3164 1174.3235 1242.7448 1261.6938 1261.8077 1316.3108 1316.4384 1320.3251 1355.0844 1355.1994 1356.8930 1423.0401 1423.2403 1444.4511 1459.3356 1488.9838 1489.4078 1552.4359 1552.8180 1556.1991 1590.4007 1590.5658 1596.7991 2235.9628 2238.7774 2239.0484 3132.7602 3132.9777 3133.1509 3145.9799 3146.3650 3146.5778 3158.4912 3159.3263 3159.5893 3170.4424 3170.5855 3171.1043 4.8619 4.8582 5.9020 5.6435 5.6383 3.9483 5.6268 5.6127 6.2946 7.4908 7.4974 6.0876 6.0988 8.1432 4.3611 5.2724 4.2048 3.8950 9.2580 10.0898 10.0599 8.9414 3.4880 4.0863 4.0771 6.9849 6.9862 4.2951 4.3064 7.8598 7.8687 7.3570 4.4623 6.2275 6.2999 6.2991 3.8467 3.8725 3.9804 1.2736 1.2755 1.2580 6.2741 6.2750 6.5897 1.4536 1.4636 1.4585 1.3950 1.3944 1.3937 1.3445 1.3435 1.3435 2.7103 2.3486 2.3497 3.1031 3.0977 1.9038 2.7227 2.0002 2.0001 1.0696 1.0696 1.0752 1.6563 1.5378 1.5384 2.6869 2.6929 2.2456 8.1763 8.2950 9.5567 2.1484 2.1539 2.8396 2.4885 3.4967 3.5043 6.0155 6.0408 6.1589 6.0093 6.0092 6.3090 11.9967 11.9950 11.9950 1.0853 1.0854 1.0854 1.0900 1.0901 1.0901 1.0952 1.0951 1.0951 1.1009 1.1008 1.1008 0.0060 0.0061 0.0128 0.0305 0.0311 0.0222 0.0731 0.0732 0.1214 0.1966 0.1973 0.2531 0.2542 0.4091 0.2810 0.4997 0.3993 0.3703 1.0433 1.2515 1.2535 1.2630 0.4977 0.6782 0.6774 1.3180 1.3204 0.8287 0.8317 1.5637 1.5657 1.4928 0.9080 1.5690 1.8062 1.8065 1.3144 1.3240 1.3650 0.4455 0.4463 0.4416 2.5259 2.5270 2.9858 0.6717 0.6808 0.6794 0.7571 0.7578 0.7588 0.7781 0.7778 0.7780 1.6930 1.4803 1.4815 2.1266 2.1238 1.3621 2.1229 1.5702 1.5702 0.8675 0.8676 0.8736 1.5071 1.4423 1.4431 2.7429 2.7496 2.3065 8.8459 8.9758 10.3669 2.5633 2.5706 3.4907 3.1224 4.5676 4.5801 8.5419 8.5819 8.7879 8.9554 8.9571 9.4779 35.3379 35.4220 35.4307 6.2758 6.2771 6.2775 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