Gaussian 09 GINC-KIMIK2031 CBGUSER 000149419 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.20269999999988 0 1 AuxInfo=1/0/N:14,20,19,16,13,15,11,18,10,9,12,6,8,7,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6s7;s3;s8s10;s4;s5;s6;s7;s8;s1s12;s15s17;s13;s16s19;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18359.inp" -scrdir="/scratch/" chk=000149419.chk nprocshared=4 mem=7GB #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 000149419 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 16 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 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 17 34 3 5 6 4 10 7 12 8 13 9 14 9 15 11 16 21 11 22 23 17 24 19 25 26 27 28 18 29 20 30 18 31 20 32 33 1.3611 0.9728 1.4257 1.445 1.4096 1.445 1.4098 1.4153 1.4201 1.4154 1.4203 1.3932 1.4974 1.3909 1.4061 1.391 1.4061 1.0896 1.3931 1.0868 1.0885 1.3983 1.0874 1.3982 1.0703 1.0988 1.0947 1.0947 1.3905 1.0887 1.3904 1.0886 1.3852 1.0862 1.3852 1.0865 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 17 3 3 5 2 2 4 3 3 7 2 2 8 2 2 9 4 4 9 5 5 11 6 6 7 3 3 11 8 8 10 4 4 17 5 5 19 6 6 6 26 26 27 7 7 18 8 8 20 1 1 12 15 15 17 13 13 20 16 16 19 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 5 6 6 4 10 10 7 12 12 8 13 13 9 14 14 9 15 15 11 16 16 7 21 21 11 22 22 10 23 23 17 24 24 19 25 25 26 27 28 27 28 28 18 29 29 20 30 30 12 18 18 17 31 31 20 32 32 19 33 33 108.936 120.6671 117.0823 122.2505 120.6633 117.076 122.2607 119.2747 124.6093 116.116 119.2825 124.6156 116.1019 122.5359 127.1858 110.2783 119.6086 121.0318 119.3596 119.5968 121.0395 119.3636 120.8352 120.8817 118.2832 122.5382 121.4368 116.025 120.8393 120.797 118.3637 122.4727 120.8388 116.6885 122.4741 127.1752 110.3507 112.6874 111.1897 111.1832 103.2834 103.2858 114.7426 121.0143 120.6119 118.3738 121.0154 120.548 118.4367 119.9949 120.0568 119.9482 119.4169 119.5198 121.0633 119.9533 120.0914 119.9554 119.4158 120.2419 120.3423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 34 34 5 5 6 6 3 3 6 6 3 3 5 5 2 2 10 10 2 2 4 4 3 3 12 12 3 3 7 7 2 2 13 13 2 2 8 8 2 2 14 14 2 2 2 9 9 9 4 4 15 15 4 4 9 9 5 5 16 16 5 5 11 11 3 3 22 22 4 4 24 24 5 5 25 25 7 7 29 29 8 8 30 30 1 1 12 12 13 13 32 32 1 1 2 2 2 2 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 17 17 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 10 10 10 10 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 14 14 9 9 9 9 15 15 15 15 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 12 18 4 10 4 10 8 13 8 13 9 14 9 14 7 12 7 12 11 22 11 22 9 15 9 15 17 24 17 24 11 16 11 16 19 25 19 25 7 21 7 21 26 27 28 26 27 28 6 21 6 21 18 29 18 29 10 23 10 23 20 30 20 30 8 23 8 23 1 18 1 18 20 32 20 32 17 31 17 31 19 33 19 33 15 31 15 31 16 33 16 33 179.9883 0.0222 179.9954 0.0091 0.0 -179.9863 -0.0232 179.9804 179.972 -0.0244 0.0148 179.9818 -179.9805 -0.0136 -0.014 179.9849 179.9715 -0.0296 0.0102 -179.9992 -179.9759 0.0148 0.0137 179.9948 -179.9853 -0.0042 -179.9994 0.002 -0.0005 -179.9991 0.0181 -179.9961 -179.9852 0.0006 179.9912 -0.0438 -0.0054 179.9597 -0.0155 179.9919 -179.9874 0.02 -179.949 -64.5347 64.6378 0.0213 115.4356 -115.3919 0.0005 179.9933 -179.9808 0.0119 0.0093 -179.9933 179.9904 -0.0122 0.0007 179.9889 -179.9854 0.0028 0.0091 179.9991 179.995 -0.015 -0.0155 179.9961 179.9934 0.005 -179.966 0.0002 0.0327 179.9989 0.0004 179.9952 -179.9699 0.0249 -0.0094 179.9882 179.9932 -0.0093 -0.0141 179.9988 179.9956 0.0086 179.9708 -0.0267 0.0047 -179.9928 0.0094 179.9964 -179.9854 0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9846 LenP2D= 32583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.34D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00802 0.01539 0.01605 0.01729 0.01757 0.01769 0.01818 0.01878 0.01930 0.01942 0.01961 0.01983 0.01988 0.02061 0.02072 0.02073 0.02103 0.02106 0.02124 0.02131 0.02192 0.02194 0.02194 0.02197 0.02206 0.02207 0.02207 0.02252 0.02252 0.06688 0.07396 0.13004 0.15565 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16027 0.16054 0.16228 0.16340 0.21978 0.22259 0.22397 0.22683 0.22731 0.23554 0.24155 0.24635 0.24837 0.24872 0.24987 0.25054 0.25624 0.32247 0.32781 0.33910 0.34271 0.34308 0.34850 0.34970 0.34976 0.34988 0.35141 0.35172 0.35228 0.35271 0.35373 0.36742 0.37391 0.38099 0.39098 0.39576 0.40129 0.40669 0.41353 0.42698 0.43362 0.43598 0.44753 0.45179 0.45384 0.45709 0.46065 0.46147 0.46608 0.46767 0.47243 0.49296 0.52784 0.53690 0.85346 RFO step: Lambda=-9.78824377D-07. 1 2 0.00071625 0.00000034 0.00000029 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.65999 1.86873 2.73859 2.79538 2.77720 2.76599 2.72161 2.71688 2.70069 2.74512 2.71643 2.63394 2.88054 2.70074 2.70128 2.71061 2.70294 2.07353 2.60493 2.06365 2.07133 2.64475 2.06265 2.64859 2.04858 2.08492 2.08925 2.08929 2.63678 2.07111 2.63758 2.07223 2.69860 2.07426 2.68637 2.07087 2.06960 1.93577 2.05792 2.05232 2.17295 2.12659 2.09364 2.06296 2.06832 2.15568 2.05918 2.08578 2.18463 2.01278 2.08174 2.20071 2.00074 2.07204 2.09611 2.11504 2.09384 2.11474 2.07461 2.16536 2.06847 2.04936 2.13135 2.08337 2.06847 2.10385 2.07386 2.10547 2.10886 2.13546 2.03886 2.14128 2.10780 2.03410 1.90721 1.96497 1.96499 1.86652 1.86653 1.88853 2.11354 2.07524 2.09441 2.11818 2.06249 2.10252 2.04029 2.12770 2.11519 2.07349 2.10774 2.10195 2.11097 2.07946 2.09276 2.06842 2.10997 2.10479 -3.14138 0.00011 -3.14117 0.00041 0.00038 -3.14123 -0.00053 3.14084 3.14111 -0.00070 -0.00034 3.14121 3.14120 -0.00043 -0.00017 3.14136 3.14143 -0.00021 -0.00003 3.14153 3.14155 -0.00008 -0.00008 3.14159 3.14157 0.00005 -3.14158 -0.00004 -0.00004 3.14150 0.00028 -3.14143 -3.14112 0.00036 3.14147 -0.00028 -0.00033 3.14111 0.00010 -3.14156 -3.14146 0.00007 -3.14137 -1.07010 1.07053 0.00019 2.07146 -2.07110 0.00011 -3.14141 -3.14155 0.00010 -0.00006 3.14159 -3.14157 0.00007 0.00011 3.14155 -3.14137 0.00007 -0.00015 3.14153 3.14132 -0.00018 -0.00024 3.14151 3.14139 -0.00005 3.14152 0.00003 -0.00002 -3.14150 0.00009 -3.14154 -3.14135 0.00020 0.00005 -3.14150 3.14159 0.00004 -0.00011 -3.14156 3.14139 -0.00006 -3.14152 0.00003 -0.00004 3.14151 0.00014 -3.14159 -3.14141 0.00004 0.00035 0.00004 -0.00015 -0.00016 0.00002 0.00014 0.00014 -0.00001 0.00002 -0.00018 0.00012 0.00009 0.00000 0.00008 -0.00005 0.00000 0.00010 -0.00003 -0.00006 -0.00004 -0.00001 0.00003 -0.00002 -0.00010 -0.00001 -0.00004 0.00004 0.00002 0.00006 0.00000 -0.00008 0.00000 -0.00020 -0.00001 0.00012 -0.00001 0.00001 -0.00003 0.00005 0.00002 -0.00008 0.00005 -0.00003 -0.00002 -0.00004 0.00012 -0.00008 0.00001 -0.00002 0.00001 -0.00004 -0.00003 0.00007 -0.00002 0.00008 -0.00006 0.00005 0.00003 -0.00008 0.00002 0.00002 -0.00004 -0.00004 -0.00001 0.00005 -0.00004 -0.00003 0.00007 -0.00003 0.00009 -0.00006 -0.00002 -0.00003 0.00005 0.00006 0.00004 0.00005 -0.00005 -0.00006 -0.00006 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00002 -0.00004 -0.00007 0.00011 -0.00005 0.00004 0.00001 -0.00001 0.00006 -0.00005 0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00024 -0.00001 -0.00051 -0.00032 0.00005 0.00005 0.00005 -0.00014 -0.00005 -0.00034 0.00013 -0.00030 -0.00043 -0.00009 -0.00011 -0.00003 -0.00004 0.00004 -0.00004 -0.00005 -0.00002 -0.00003 -0.00004 -0.00023 -0.00007 -0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00012 -0.00001 -0.00025 -0.00009 -0.00002 -0.00004 -0.00004 -0.00052 0.00013 -0.00005 -0.00008 0.00007 -0.00001 -0.00007 -0.00005 0.00016 -0.00011 -0.00001 -0.00002 0.00002 0.00006 0.00003 -0.00010 -0.00002 0.00016 -0.00014 0.00005 -0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00008 -0.00030 0.00037 -0.00009 -0.00030 0.00039 -0.00013 0.00025 -0.00012 0.00003 -0.00041 0.00038 0.00010 -0.00007 -0.00006 0.00022 0.00023 -0.00038 0.00001 -0.00019 0.00019 0.00002 -0.00015 0.00013 -0.00010 -0.00020 0.00029 -0.00022 0.00031 -0.00009 -0.00009 0.00024 -0.00015 0.00004 0.00014 -0.00018 0.00004 -0.00002 0.00007 0.00004 0.00005 0.00002 -0.00003 -0.00007 -0.00001 -0.00005 -0.00008 -0.00001 -0.00010 -0.00003 0.00000 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-0.00037 0.00062 -0.00038 0.00039 -0.00001 -0.00004 0.00050 -0.00046 0.00006 0.00032 -0.00037 -0.00014 0.00001 -0.00054 -0.00035 -0.00014 0.00004 0.00037 0.00071 -0.00005 0.00028 0.00028 0.00011 0.00070 0.00053 -0.00003 0.00008 -0.00021 -0.00010 0.00010 -0.00002 0.00028 0.00015 0.00006 0.00003 -0.00004 -0.00007 -0.00004 -0.00002 0.00007 0.00009 -0.00014 -0.00005 -0.00044 -0.00035 0.00005 0.00015 0.00037 0.00048 -0.00026 -0.00011 -0.00011 0.00004 0.00119 0.00139 0.00117 0.00103 0.00123 0.00100 0.00008 -0.00006 0.00012 -0.00003 0.00008 -0.00001 0.00005 -0.00004 -0.00013 0.00010 -0.00021 0.00001 0.00013 0.00004 0.00022 0.00013 0.00015 -0.00008 0.00027 0.00004 0.00009 -0.00006 0.00007 -0.00009 -0.00016 -0.00011 -0.00026 -0.00021 -0.00007 -0.00012 0.00001 -0.00003 0.00010 -0.00007 0.00019 0.00002 -0.00009 -0.00005 0.00007 0.00011 -0.00008 0.00008 -0.00014 0.00003 2.66092 1.86882 2.73796 2.79490 2.77747 2.76641 2.72202 2.71677 2.70071 2.74454 2.71686 2.63402 2.88037 2.70091 2.70113 2.71064 2.70317 2.07347 2.60471 2.06350 2.07130 2.64482 2.06257 2.64821 2.04849 2.08475 2.08937 2.08934 2.63689 2.07110 2.63730 2.07223 2.69805 2.07418 2.68666 2.07083 2.06960 1.93535 2.05807 2.05229 2.17282 2.12689 2.09366 2.06263 2.06813 2.15621 2.05884 2.08571 2.18471 2.01276 2.08155 2.20073 2.00091 2.07195 2.09656 2.11467 2.09410 2.11486 2.07422 2.16555 2.06859 2.04904 2.13119 2.08306 2.06894 2.10364 2.07345 2.10610 2.10861 2.13620 2.03837 2.14126 2.10734 2.03459 1.90760 1.96530 1.96534 1.86631 1.86617 1.88797 2.11343 2.07498 2.09477 2.11808 2.06241 2.10270 2.04004 2.12733 2.11581 2.07311 2.10814 2.10194 2.11093 2.07996 2.09230 2.06848 2.11029 2.10442 -3.14152 0.00012 3.14148 0.00006 0.00024 -3.14118 -0.00016 3.14155 3.14105 -0.00042 -0.00006 3.14132 -3.14128 0.00010 -0.00020 3.14145 3.14123 -0.00031 0.00007 3.14150 -3.14136 0.00007 -0.00002 -3.14156 3.14152 -0.00002 3.14157 -0.00006 0.00003 3.14159 0.00014 -3.14148 -3.14156 0.00001 3.14152 -0.00013 0.00004 3.14158 -0.00016 3.14151 -3.14157 0.00011 -3.14017 -1.06871 1.07170 0.00122 2.07268 -2.07010 0.00020 -3.14147 -3.14144 0.00007 0.00002 3.14158 -3.14153 0.00003 -0.00001 -3.14154 -3.14158 0.00008 -0.00002 3.14157 3.14154 -0.00005 -0.00010 3.14143 -3.14153 0.00000 -3.14158 -0.00003 0.00005 -3.14159 -0.00007 3.14154 3.14157 -0.00001 -0.00002 3.14156 -3.14158 0.00000 -0.00001 3.14155 3.14158 -0.00004 3.14157 -0.00002 0.00003 -3.14156 0.00006 -3.14151 -3.14155 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000346 0.000052 0.003131 0.000716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.044017e-06 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 17 34 3 5 6 4 10 7 12 8 13 9 14 9 15 11 16 21 11 22 23 17 24 19 25 26 27 28 18 29 20 30 18 31 20 32 33 1.4076 0.9889 1.4492 1.4793 1.4696 1.4637 1.4402 1.4377 1.4291 1.4527 1.4375 1.3938 1.5243 1.4292 1.4295 1.4344 1.4303 1.0973 1.3785 1.092 1.0961 1.3995 1.0915 1.4016 1.0841 1.1033 1.1056 1.1056 1.3953 1.096 1.3957 1.0966 1.428 1.0976 1.4216 1.0959 1.0952 -DE/DX = 0.0003|-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 = -0.0002|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 17 3 3 5 2 2 4 3 3 7 2 2 8 2 2 9 4 4 9 5 5 11 6 6 7 3 3 11 8 8 10 4 4 17 5 5 19 6 6 6 26 26 27 7 7 18 8 8 20 1 1 12 15 15 17 13 13 20 16 16 19 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 5 6 6 4 10 10 7 12 12 8 13 13 9 14 14 9 15 15 11 16 16 7 21 21 11 22 22 10 23 23 17 24 24 19 25 25 26 27 28 27 28 28 18 29 29 20 30 30 12 18 18 17 31 31 20 32 32 19 33 33 110.9117 117.9102 117.5891 124.5007 121.8448 119.9565 118.1987 118.5062 123.5113 117.9824 119.5064 125.1701 115.3236 119.2746 126.0913 114.6341 118.7192 120.0981 121.1827 119.968 121.1654 118.8666 124.066 118.5143 117.4196 122.1172 119.3684 118.5144 120.5417 118.8236 120.6346 120.8287 122.353 116.8183 122.6866 120.768 116.5454 109.2752 112.5846 112.5857 106.9436 106.9441 108.205 121.0968 118.9025 120.0007 121.3628 118.1719 120.4654 116.8999 121.9085 121.1916 118.8024 120.7648 120.4328 120.9498 119.1441 119.9061 118.5119 120.8925 120.5955 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 34 34 5 5 6 6 3 3 6 6 3 3 5 5 2 2 10 10 2 2 4 4 3 3 12 12 3 3 7 7 2 2 13 13 2 2 8 8 2 2 14 14 2 2 2 9 9 9 4 4 15 15 4 4 9 9 5 5 16 16 5 5 11 11 3 3 22 22 4 4 24 24 5 5 25 25 7 7 29 29 8 8 30 30 1 1 12 12 13 13 32 1 1 2 2 2 2 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 17 17 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 10 10 10 10 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 14 14 9 9 9 9 15 15 15 15 11 11 11 11 16 16 16 16 11 11 11 11 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 12 18 4 10 4 10 8 13 8 13 9 14 9 14 7 12 7 12 11 22 11 22 9 15 9 15 17 24 17 24 11 16 11 16 19 25 19 25 7 21 7 21 26 27 28 26 27 28 6 21 6 21 18 29 18 29 10 23 10 23 20 30 20 30 8 23 8 23 1 18 1 18 20 32 20 32 17 31 17 31 19 33 19 33 15 31 15 31 16 33 16 -179.9878 0.0063 180.0245 0.0236 0.0219 -179.979 -0.0306 179.957 179.9722 -0.0402 -0.0196 179.9782 -180.0224 -0.0245 -0.01 179.9869 179.9909 -0.0123 -0.0016 179.9963 -180.0024 -0.0045 -0.0045 -180.0002 179.9984 0.0028 180.001 -0.0024 -0.0021 179.9945 0.0161 -179.9907 -179.9727 0.0206 179.993 -0.0159 -0.019 179.9721 0.0058 180.002 -179.9922 0.0039 -179.987 -61.3122 61.3368 0.0109 118.6858 -118.6653 0.0066 -179.9896 -179.9978 0.006 -0.0032 179.9998 -179.9988 0.0042 0.0064 -180.0026 -179.987 0.004 -0.0087 179.9964 179.9846 -0.0103 -0.0139 179.9952 -180.0118 -0.0027 -180.004 0.0019 -0.0009 -179.995 0.0051 180.0029 180.0137 0.0114 0.0028 180.0051 -180.0002 0.0021 -0.0062 180.0019 179.9886 -0.0033 180.004 0.0017 -0.0022 -180.0045 0.0081 -180.0 -179.9896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.20269999999988 AuxInfo=1/0/N:14,20,19,16,13,15,11,18,10,9,12,6,8,7,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6s7;s3;s8s10;s4;s5;s6;s7;s8;s1s12;s15s17;s13;s16s19;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.183009 0.000000 4.926662 1.425698 0.000000 3.704362 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0.20954 0.15291 0.24883 1.17425 0.81399 0.74149 0.55796 0.90307 0.94871 0.80456 0.10539 0.22209 0.25517 1.17431 0.81390 0.75398 0.52768 0.92322 0.96584 0.75192 -0.02407 0.17332 0.25667 1.17414 0.81416 0.72278 0.75787 0.93782 0.89031 0.92574 0.27143 0.21719 0.22982 1.17434 0.81393 0.75199 0.54721 0.92645 0.94485 0.76018 0.09501 0.20642 0.24367 1.17433 0.81395 0.75139 0.55799 0.92617 0.94595 0.76239 0.08178 0.21024 0.24927 1.17435 0.81392 0.77572 0.26285 0.88818 0.87012 0.81681 -0.06948 -0.05707 0.19274 1.17427 0.81404 0.74347 0.55123 0.93800 0.91981 0.80770 0.19898 0.05100 0.27433 1.17435 0.81403 0.75228 0.52851 0.93958 0.93504 0.75835 0.11213 0.06375 0.24849 1.17436 0.81407 0.75418 0.52567 0.94772 0.93242 0.75430 0.13667 -0.03313 0.23997 0.52150 0.23435 0.52266 0.24648 0.51989 0.23958 0.51762 0.23444 0.52769 0.21852 0.51926 0.21713 0.51432 0.25002 0.51434 0.25010 0.52037 0.23324 0.52043 0.23438 0.51933 0.25476 0.52147 0.24554 0.52155 0.24422 0.49358 0.15020 1.0498 1.7114 -0.0002 2.0077 -88.1060 -105.0998 -123.1698 5.6996 -0.0048 0.0023 17.3525 0.3587 -17.7113 5.6996 -0.0048 0.0023 112.1952 0.1824 0.0068 -26.6857 16.9974 -0.0140 3.9096 -2.0117 -0.0012 -0.0195 -4774.1750 -1661.5224 -142.0497 67.2510 -0.1442 113.6896 0.0051 0.0178 -0.0018 -1326.9129 -1177.6960 -343.6253 0.0644 -0.0087 -9.2255 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 0 244.20269999999988 AuxInfo=1/0/N:14,20,19,16,13,15,11,18,10,9,12,6,8,7,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6s7;s3;s8s10;s4;s5;s6;s7;s8;s1s12;s15s17;s13;s16s19;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.240220 0.000000 4.940453 1.449198 0.000000 3.718742 2.545774 1.463701 0.000000 7.448802 1.479253 2.509038 3.872496 0.000000 6.521147 1.469632 2.496542 2.902706 2.609739 0.000000 4.228437 2.914661 2.493609 1.437712 4.392288 2.493371 0.000000 7.532238 2.532804 2.873113 4.334892 1.452655 3.910393 5.220994 0.000000 5.657245 2.471008 2.823203 2.466620 3.855294 1.393822 1.429169 5.000887 0.000000 5.141107 2.501759 1.440213 2.491759 2.861392 3.823727 3.798117 2.442787 4.263277 0.000000 6.477037 2.898064 2.466851 3.774374 2.499869 4.365189 4.958631 1.434392 5.141626 1.378468 0.000000 2.392208 3.869588 2.548469 1.429144 5.057265 4.330679 2.457153 5.218972 3.760245 2.934309 4.311953 0.000000 8.789586 2.589233 3.865769 5.128285 1.437471 3.139876 5.387106 2.441896 4.528607 4.293494 3.769913 6.400637 0.000000 7.980318 2.668824 3.945255 4.418835 3.205465 1.524316 3.822267 4.654660 2.457123 5.165655 5.451644 5.843259 3.017541 0.000000 3.732942 4.343986 3.808630 2.484272 5.821743 3.788874 1.429458 6.614776 2.490264 4.975836 6.233695 2.825228 6.791458 4.935918 0.000000 8.871950 3.852451 4.302874 5.763546 2.511297 5.118404 6.632628 1.430335 6.314608 3.733054 2.466639 6.601439 2.808730 5.589583 8.035389 0.000000 1.407604 5.005162 3.820471 2.459923 6.308204 5.155319 2.821764 6.586351 4.250874 4.333656 5.711471 1.399543 7.587792 6.593299 2.430270 7.982469 0.000000 2.479027 5.214793 4.334254 2.871528 6.648485 4.952279 2.459797 7.206412 3.767886 5.204192 6.560113 2.463363 7.773025 6.223355 1.395323 8.634964 1.428035 0.000000 9.932413 3.871338 4.997147 6.356403 2.491343 4.540955 6.740377 2.818883 5.928026 5.115464 4.252735 7.543026 1.401571 4.315452 8.156497 2.421404 8.798776 9.086013 0.000000 9.984104 4.387164 5.191329 6.641545 2.908974 5.388453 7.294979 2.464149 6.717166 4.905106 3.756432 7.645450 2.456543 5.472224 8.723643 1.395749 8.988539 9.485848 1.421565 0.000000 6.256088 3.463370 3.920419 3.447723 4.749254 2.146375 2.165829 5.990008 1.097264 5.360418 6.218874 4.620647 5.202433 2.587547 2.686153 7.250095 4.861190 4.077393 6.596677 7.523392 0.000000 4.443374 3.486970 2.193032 2.688782 3.953384 4.688103 4.119663 3.424592 4.882911 1.092035 2.128367 2.551480 5.384612 6.109731 5.069944 4.594208 3.894055 4.998156 6.170133 5.854062 5.959667 0.000000 6.894215 3.994157 3.461619 4.646063 3.485779 5.461121 5.922688 2.185158 6.206215 2.154401 1.096101 4.937330 4.626475 6.529526 7.129879 2.669417 6.317536 7.311256 4.857812 4.063161 7.290892 2.458368 0.000000 2.544423 4.277623 2.837088 2.214357 5.232661 5.026646 3.468133 5.086483 4.672590 2.651120 3.949172 1.091508 6.647245 6.550198 3.914953 6.376928 2.128030 3.427287 7.652423 7.550631 5.606038 1.901296 4.357737 0.000000 9.066230 2.857623 4.282720 5.348346 2.199058 2.861310 5.314372 3.444955 4.226214 4.992318 4.681793 6.716451 1.084062 2.243957 6.648206 3.890975 7.780796 7.766790 2.120765 3.411872 4.698167 6.076394 5.609991 7.119632 0.000000 8.134491 3.543220 4.646994 4.814442 4.272563 2.156646 3.906488 5.711533 2.479770 5.976202 6.412901 6.188339 4.109864 1.103295 4.757586 6.687228 6.727221 6.126368 5.376267 6.566353 2.121092 6.840022 7.503506 7.019254 3.270209 0.000000 8.572721 3.034907 4.367987 4.984972 3.252569 2.200066 4.504209 4.659023 3.207674 5.463771 5.588014 6.396014 2.802639 1.105584 5.638485 5.438679 7.206920 6.895671 3.963874 5.177747 3.353930 6.448383 6.626715 7.036209 1.961955 1.774976 0.000000 8.572821 3.035085 4.368302 4.985151 3.252607 2.200097 4.504196 4.659401 3.207575 5.464264 5.588576 6.396200 2.801826 1.105606 5.638384 5.439005 7.207011 6.895631 3.963291 5.177725 3.353713 6.448913 6.627362 7.036457 1.959688 1.775000 1.791213 0.000000 4.634664 4.957813 4.673760 3.469571 6.425283 4.104762 2.181498 7.370858 2.711953 5.937494 7.135854 3.921157 7.228748 4.973772 1.095984 8.766125 3.430190 2.162728 8.623527 9.330117 2.442499 6.115991 8.080787 5.010917 6.926179 4.553925 5.692852 5.692626 0.000000 9.114580 4.706871 4.896820 6.317839 3.488789 6.058314 7.336528 2.174706 7.175592 4.031921 2.656354 6.966132 3.905053 6.638837 8.699654 1.096577 8.365264 9.161636 3.425435 2.168553 8.158804 4.696180 2.387477 6.574211 4.987534 7.729567 6.502663 6.503148 9.505626 0.000000 2.739328 6.284960 5.431896 3.969127 7.730097 5.924417 3.458369 8.304019 4.659997 6.276150 7.639754 3.454429 8.824910 7.108151 2.172235 9.732447 2.198196 1.097649 10.152938 10.578192 4.782982 6.005909 8.362927 4.320171 8.768619 6.891417 7.790246 7.790142 2.504797 10.251433 0.000000 10.912992 4.746453 5.973489 7.278784 3.471052 5.182502 7.525395 3.914656 6.573566 6.186649 5.348586 8.520818 2.159007 4.647151 8.915039 3.416969 9.736055 9.927709 1.095855 2.185212 7.112249 7.250314 5.936115 8.687561 2.419770 5.619618 4.189299 4.188315 9.285441 4.337589 10.973540 0.000000 10.990595 5.482330 6.256135 7.712817 4.004122 6.462568 8.389338 3.460342 7.802406 5.871406 4.637552 8.676014 3.448006 6.456229 9.817726 2.171912 10.033660 10.565830 2.192052 1.095183 8.588766 6.763562 4.754526 8.522308 4.306163 7.536306 6.102951 6.102928 10.423889 2.514038 11.659828 2.525367 0.000000 0.988887 6.988696 5.760356 4.443071 8.264492 7.112552 4.698219 8.436138 6.111657 6.075660 7.426411 3.232197 9.566300 8.515403 3.914441 9.796434 1.988192 2.531865 10.755461 10.874238 6.567824 5.418114 7.873066 3.516837 9.768366 8.554906 9.136127 9.136137 4.646997 10.072698 2.369138 11.709006 11.896372 0.000000 0.7842796 0.2101932 0.1659425 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9806 LenP2D= 32315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.42D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -806.277106070741 -806.392174893062 -0.115068822320 -806.556993427978 -0.164818534916 -806.562179395890 -0.005185967912 -806.570155214653 -0.007975818763 -806.570863531076 -0.000708316423 -806.570909982221 -0.000046451145 -806.570921054337 -0.000011072116 -806.570786686881 0.000134367456 -806.570786841047 -0.000000154166 -806.570786926544 -0.000000085498 -806.570787048308 -0.000000121764 -806.570787059464 -0.000000011155 -806.570787059811 -0.000000000347 -806.570787059934 -0.000000000123 -806.570787059919 0.000000000015 -806.570787060 16 8.038063220525e+02 -4.657179422552e+03 1.656164203283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.13026807e-01 6.73310777e-01 -8.19387532e-05 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 8 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 1 1 0.008281351 -0.031334880 0.000020361 -0.000739507 -0.002834762 0.000018751 -0.000654368 0.003042179 -0.000012110 0.010451329 -0.013885435 0.000012313 -0.000877656 0.016645526 -0.000006202 0.021519229 0.046743001 -0.000057536 0.011728305 0.003057136 0.000031189 -0.015125979 -0.001151257 0.000010372 -0.017445817 -0.000372060 0.000013896 -0.011015898 -0.025280557 -0.000009939 0.038100805 -0.019015413 0.000013233 -0.002825654 -0.015358843 0.000010548 -0.021019877 0.005007724 0.000034979 -0.004001285 0.014809600 -0.000013472 0.018919067 -0.000552461 -0.000009633 -0.018405785 -0.003365541 -0.000025913 -0.029499763 -0.003230522 -0.000041336 0.002731008 0.032737157 0.000001090 0.007937020 0.013364147 0.000000710 -0.011184385 -0.023634180 -0.000000826 -0.001190659 0.003451319 -0.000003871 0.006828456 -0.001596532 0.000000145 -0.003697146 -0.003947183 -0.000005618 -0.001105814 -0.004685967 -0.000002583 0.012732027 0.006829808 -0.000006048 0.009138123 -0.001098835 0.000000203 -0.012383089 0.000387426 0.000049544 -0.012398926 0.000400351 -0.000021592 -0.001989156 0.005405769 -0.000003112 0.002324209 -0.006000976 0.000002897 0.008711361 0.001584779 0.000002379 -0.002934217 0.005508688 0.000002926 -0.006768110 -0.002766226 -0.000004226 0.015860798 0.001137022 -0.000001518 0.046743001 0.011421279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.595807058059 -806.595819317241 -0.000012259182 -806.595816693232 0.000002624009 -806.595820542919 -0.000003849686 -806.595820659041 -0.000000116122 -806.595820673299 -0.000000014258 -806.595820674883 -0.000000001584 -806.595820675061 -0.000000000178 -806.595820675081 -0.000000000020 -806.595820675103 -0.000000000022 -806.595820675 10 8.024456216576e+02 -4.613177019919e+03 1.634968531990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 1 O 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 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 1.13231 0.85944 0.94849 0.89910 0.99233 1.14418 1.31734 0.20490 0.40317 0.53379 1.17436 0.81374 0.74322 0.55320 0.90108 0.90378 0.77892 -0.15136 -0.07141 0.22123 1.17433 0.81376 0.74795 0.48552 0.90774 0.91646 0.77754 -0.14603 -0.14765 0.22746 1.17434 0.81371 0.74938 0.49308 0.91452 0.91785 0.77188 -0.07559 -0.15849 0.22043 1.17436 0.81374 0.74724 0.50991 0.90708 0.91152 0.77300 -0.10539 -0.14601 0.22090 1.17439 0.81383 0.74881 0.42430 0.91866 0.88886 0.76586 -0.06558 -0.29858 0.20621 1.17430 0.81378 0.75267 0.44617 0.92171 0.92004 0.78392 -0.09376 -0.41683 0.20418 1.17435 0.81379 0.75447 0.45429 0.92665 0.91535 0.76641 -0.07883 -0.37027 0.20746 1.17436 0.81385 0.74882 0.58110 0.92489 0.92659 0.77067 0.34685 0.25040 0.26550 1.17434 0.81394 0.74803 0.56664 0.94722 0.92176 0.75930 0.13959 0.10856 0.24593 1.17435 0.81392 0.74847 0.58123 0.93286 0.93145 0.75855 0.20878 0.14611 0.25065 1.17427 0.81399 0.74318 0.56033 0.90178 0.94512 0.80098 0.09385 0.19709 0.25361 1.17435 0.81393 0.75282 0.54803 0.91660 0.95214 0.75360 -0.00462 0.17373 0.25919 1.17419 0.81420 0.72190 0.76514 0.92972 0.88055 0.92037 0.26708 0.20899 0.22682 1.17437 0.81397 0.75223 0.55348 0.91637 0.94083 0.75694 0.08517 0.20274 0.24730 1.17437 0.81397 0.75171 0.56702 0.91640 0.94083 0.75879 0.08110 0.19797 0.25356 1.17446 0.81393 0.77275 0.33070 0.88050 0.83890 0.80769 -0.04199 -0.05897 0.20289 1.17432 0.81410 0.74314 0.55817 0.93301 0.90032 0.80097 0.17790 0.04105 0.27478 1.17440 0.81408 0.75215 0.54028 0.93206 0.92186 0.75536 0.10080 0.04837 0.25039 1.17440 0.81412 0.75294 0.54448 0.94138 0.91680 0.75233 0.12954 -0.01594 0.24483 0.51793 0.24961 0.52054 0.25501 0.51635 0.24637 0.51506 0.23999 0.52337 0.23101 0.51508 0.23711 0.50975 0.25540 0.50977 0.25553 0.51623 0.23936 0.51695 0.23993 0.51339 0.26413 0.51666 0.25860 0.51623 0.25336 0.48517 0.15910 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 O 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 H H -0.435043 0.133233 0.242926 0.178881 0.193651 0.423245 0.493815 0.436329 -0.803039 -0.425310 -0.546377 -0.484189 -0.339758 -0.908953 -0.443422 -0.455745 0.279139 -0.417748 -0.289768 -0.254879 0.232462 0.224451 0.237277 0.244956 0.245613 0.247807 0.234848 0.234706 0.244408 0.243115 0.222478 0.224741 0.230415 0.355734 0.00000 4.46627138e-01 6.17556059e-01 3.58733125e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1352 1.5697 0.0009 1.9372 -86.9409 -104.5535 -124.4957 4.6145 0.0014 0.0031 18.3892 0.7765 -19.1657 4.6145 0.0014 0.0031 118.9362 0.2400 0.0193 -25.0712 6.2157 0.0699 4.3231 -3.1274 -0.0016 -0.0212 -4784.6631 -1774.0171 -144.5609 11.0809 0.1549 124.1794 0.0355 0.0932 -0.0041 -1336.4319 -1204.5798 -367.0754 0.0465 0.0155 -7.7077 0 -806.5958207 3.81E-9 1.119E-4 13.6718885,0.5773088,-14.2491973,3.4307871,0.0010539,0.0022718 C01 [X(C19H14O1)] 0.4466271 0.6175561 0.0003587 @ 0.000194604 -0.000290489 -0.000001539 -0.000036067 -0.000250078 0.000007785 -0.000200261 0.000330985 0.000003053 0.000081631 -0.000030669 -0.000002265 0.000174391 -0.000174631 0.000003944 -0.000103623 0.000072703 0.000013837 0.000163397 -0.000129307 -0.000003535 0.000166217 0.000277350 -0.000005616 0.000021667 0.000071353 -0.000007056 -0.000084370 -0.000194934 0.000000817 0.000077240 -0.000048574 0.000000376 -0.000064795 -0.000049864 -0.000004269 -0.000220335 0.000060860 -0.000007613 0.000108491 -0.000107271 0.000009013 -0.000081097 0.000074747 0.000004921 -0.000147055 -0.000022337 0.000002326 -0.000226233 0.000535410 0.000010242 0.000077671 -0.000230586 -0.000001622 0.000151374 0.000188258 0.000001455 0.000056481 -0.000203440 0.000001281 0.000015337 -0.000034453 0.000000210 -0.000009024 0.000050487 -0.000002048 -0.000041475 0.000017598 -0.000001568 0.000078382 0.000006520 -0.000000774 0.000034745 -0.000014994 -0.000010428 -0.000068426 0.000000335 0.000000463 -0.000051861 0.000034917 -0.000006374 -0.000022637 0.000052504 -0.000000453 -0.000028054 0.000008952 -0.000000246 0.000007431 -0.000004319 -0.000000559 -0.000008942 -0.000011308 -0.000002451 -0.000031356 -0.000049208 0.000001959 -0.000015146 0.000029500 -0.000001815 0.000031697 0.000033982 -0.000001451 244.20269999999988 AuxInfo=1/0/N:14,20,19,16,13,15,11,18,10,9,12,6,8,7,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6s7;s3;s8s10;s4;s5;s6;s7;s8;s1s12;s15s17;s13;s16s19;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000149419 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C19H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:14,20,19,16,13,15,11,18,10,9,12,6,8,7,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6s7;s3;s8s10;s4;s5;s6;s7;s8;s1s12;s15s17;s13;s16s19;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18891.inp" -scrdir="/scratch/" chk=000149419-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 000149419 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 16 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 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000472 0.000115 0.004692 0.000990 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.219163e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1369.1670673425 228 536 228 68 68 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 34 34 34 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 0 244.20269999999988 AuxInfo=1/0/N:14,20,19,16,13,15,11,18,10,9,12,6,8,7,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6s7;s3;s8s10;s4;s5;s6;s7;s8;s1s12;s15s17;s13;s16s19;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.240219 0.000000 4.940452 1.449199 0.000000 3.718742 2.545774 1.463701 0.000000 7.448801 1.479253 2.509038 3.872496 0.000000 6.521147 1.469632 2.496542 2.902705 2.609740 0.000000 4.228436 2.914661 2.493608 1.437711 4.392288 2.493371 0.000000 7.532237 2.532803 2.873113 4.334892 1.452655 3.910392 5.220993 0.000000 5.657244 2.471008 2.823202 2.466619 3.855294 1.393821 1.429169 5.000886 0.000000 5.141107 2.501758 1.440212 2.491759 2.861393 3.823727 3.798116 2.442787 4.263276 0.000000 6.477036 2.898065 2.466852 3.774375 2.499869 4.365190 4.958631 1.434392 5.141626 1.378468 0.000000 2.392208 3.869588 2.548468 1.429144 5.057265 4.330678 2.457153 5.218971 3.760244 2.934308 4.311952 0.000000 8.789586 2.589233 3.865769 5.128285 1.437471 3.139876 5.387106 2.441895 4.528607 4.293494 3.769913 6.400637 0.000000 7.980318 2.668824 3.945256 4.418835 3.205464 1.524316 3.822267 4.654659 2.457123 5.165655 5.451645 5.843259 3.017541 0.000000 3.732942 4.343986 3.808629 2.484271 5.821742 3.788873 1.429458 6.614775 2.490264 4.975835 6.233694 2.825228 6.791458 4.935918 0.000000 8.871949 3.852451 4.302874 5.763546 2.511297 5.118404 6.632627 1.430335 6.314607 3.733054 2.466639 6.601439 2.808730 5.589583 8.035388 0.000000 1.407603 5.005162 3.820471 2.459923 6.308204 5.155319 2.821764 6.586350 4.250874 4.333656 5.711471 1.399544 7.587792 6.593299 2.430270 7.982469 0.000000 2.479026 5.214794 4.334254 2.871528 6.648485 4.952279 2.459797 7.206412 3.767887 5.204192 6.560114 2.463363 7.773026 6.223356 1.395324 8.634964 1.428035 0.000000 9.932412 3.871338 4.997147 6.356403 2.491343 4.540956 6.740377 2.818883 5.928027 5.115464 4.252735 7.543026 1.401571 4.315452 8.156497 2.421404 8.798776 9.086014 0.000000 9.984104 4.387164 5.191330 6.641545 2.908974 5.388454 7.294978 2.464150 6.717167 4.905107 3.756433 7.645450 2.456542 5.472224 8.723643 1.395750 8.988539 9.485849 1.421565 0.000000 6.256087 3.463371 3.920419 3.447723 4.749255 2.146375 2.165830 5.990007 1.097265 5.360418 6.218874 4.620647 5.202434 2.587548 2.686152 7.250095 4.861189 4.077394 6.596677 7.523393 0.000000 4.443374 3.486970 2.193032 2.688782 3.953384 4.688104 4.119663 3.424592 4.882911 1.092035 2.128367 2.551480 5.384612 6.109731 5.069945 4.594207 3.894055 4.998156 6.170133 5.854062 5.959668 0.000000 6.894214 3.994156 3.461618 4.646063 3.485779 5.461121 5.922687 2.185158 6.206214 2.154401 1.096100 4.937330 4.626475 6.529526 7.129878 2.669417 6.317536 7.311256 4.857812 4.063161 7.290892 2.458368 0.000000 2.544422 4.277623 2.837089 2.214357 5.232662 5.026646 3.468133 5.086483 4.672590 2.651121 3.949172 1.091507 6.647245 6.550198 3.914952 6.376929 2.128030 3.427287 7.652424 7.550631 5.606038 1.901297 4.357737 0.000000 9.066229 2.857623 4.282719 5.348345 2.199058 2.861310 5.314371 3.444954 4.226214 4.992317 4.681793 6.716450 1.084062 2.243957 6.648205 3.890975 7.780796 7.766791 2.120765 3.411872 4.698168 6.076394 5.609990 7.119632 0.000000 8.134490 3.543220 4.646994 4.814442 4.272563 2.156645 3.906487 5.711533 2.479770 5.976202 6.412901 6.188338 4.109864 1.103295 4.757585 6.687228 6.727220 6.126368 5.376267 6.566353 2.121092 6.840022 7.503505 7.019254 3.270209 0.000000 8.572721 3.034906 4.367987 4.984972 3.252568 2.200066 4.504209 4.659022 3.207673 5.463770 5.588014 6.396013 2.802640 1.105585 5.638484 5.438678 7.206919 6.895671 3.963874 5.177747 3.353931 6.448382 6.626714 7.036209 1.961955 1.774977 0.000000 8.572820 3.035085 4.368302 4.985150 3.252607 2.200097 4.504195 4.659401 3.207575 5.464263 5.588577 6.396200 2.801827 1.105606 5.638384 5.439005 7.207011 6.895631 3.963292 5.177726 3.353713 6.448914 6.627361 7.036457 1.959689 1.774999 1.791213 0.000000 4.634664 4.957814 4.673760 3.469571 6.425283 4.104762 2.181499 7.370858 2.711953 5.937494 7.135854 3.921157 7.228749 4.973772 1.095985 8.766125 3.430190 2.162729 8.623527 9.330117 2.442498 6.115992 8.080787 5.010917 6.926179 4.553925 5.692852 5.692626 0.000000 9.114579 4.706871 4.896820 6.317839 3.488789 6.058314 7.336528 2.174706 7.175592 4.031921 2.656354 6.966131 3.905053 6.638837 8.699654 1.096577 8.365264 9.161636 3.425435 2.168554 8.158804 4.696180 2.387477 6.574211 4.987534 7.729567 6.502663 6.503149 9.505626 0.000000 2.739328 6.284960 5.431896 3.969127 7.730097 5.924417 3.458369 8.304018 4.659997 6.276150 7.639755 3.454430 8.824911 7.108151 2.172236 9.732448 2.198196 1.097649 10.152939 10.578193 4.782981 6.005909 8.362927 4.320171 8.768619 6.891416 7.790246 7.790142 2.504798 10.251433 0.000000 10.912992 4.746453 5.973489 7.278784 3.471052 5.182502 7.525395 3.914656 6.573566 6.186649 5.348587 8.520818 2.159007 4.647151 8.915039 3.416969 9.736055 9.927710 1.095856 2.185212 7.112250 7.250314 5.936116 8.687562 2.419770 5.619619 4.189298 4.188315 9.285442 4.337590 10.973541 0.000000 10.990594 5.482330 6.256136 7.712818 4.004122 6.462568 8.389338 3.460343 7.802406 5.871406 4.637552 8.676014 3.448006 6.456229 9.817725 2.171912 10.033660 10.565831 2.192052 1.095183 8.588767 6.763561 4.754526 8.522309 4.306163 7.536307 6.102952 6.102929 10.423890 2.514039 11.659828 2.525367 0.000000 0.988887 6.988697 5.760356 4.443072 8.264492 7.112552 4.698220 8.436138 6.111657 6.075660 7.426411 3.232197 9.566300 8.515403 3.914442 9.796434 1.988192 2.531865 10.755461 10.874238 6.567824 5.418114 7.873065 3.516837 9.768365 8.554905 9.136127 9.136137 4.646998 10.072698 2.369139 11.709006 11.896372 0.000000 C19H14O 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 0 244.20269999999988 AuxInfo=1/0/N:14,20,19,16,13,15,11,18,10,9,12,6,8,7,17,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:34OC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6s7;s3;s8s10;s4;s5;s6;s7;s8;s1s12;s15s17;s13;s16s19;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7842797 0.2101932 0.1659425 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= 11026 NPrTT= 57078 LenC2= 9806 LenP2D= 32315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.42D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -806.327273488164 -806.428114378698 -0.100840890534 -806.578152549645 -0.150038170947 -806.586693209681 -0.008540660036 -806.594863028466 -0.008169818785 -806.595808619063 -0.000945590597 -806.595846274365 -0.000037655303 -806.595855801718 -0.000009527353 -806.595827061308 0.000028740410 -806.595827004312 0.000000056996 -806.595827273353 -0.000000269041 -806.595827384879 -0.000000111526 -806.595827400674 -0.000000015795 -806.595827401011 -0.000000000337 -806.595827401104 -0.000000000094 -806.595827401118 -0.000000000014 -806.595827401 16 8.024455784049e+02 -4.613176961685e+03 1.634968488536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789200. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.36D+03 1.77D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.74D+02 2.02D+00. 102 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.16D+00 9.06D-02. 102 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 5.74D-04 2.04D-03. 79 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 7.96D-08 2.00D-05. 16 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 8.05D-12 3.64D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 4.34D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 505 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.490 -4.459 227.035 -0.008 -0.013 83.150 822.669 -0.097 517.701 -0.017 -0.055 129.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2833.200S 2017-07-30T16:48:58.000+02:00 -18.79498 -9.97061 -9.92435 -9.92150 -9.92026 -9.91833 -9.91822 -9.91556 -9.91423 -9.91318 -9.91226 -9.90494 -9.90408 -9.90370 -9.90229 -9.90207 -9.90151 -9.90071 -9.90008 -9.89382 -0.97245 -0.80459 -0.78466 -0.75274 -0.73764 -0.70176 -0.69685 -0.67898 -0.66117 -0.65024 -0.61982 -0.57999 -0.56750 -0.55028 -0.54273 -0.53999 -0.49578 -0.48655 -0.46033 -0.45367 -0.43941 -0.43119 -0.41961 -0.39767 -0.39074 -0.38671 -0.38055 -0.37476 -0.36642 -0.36285 -0.35950 -0.35474 -0.34790 -0.34590 -0.33592 -0.32051 -0.31969 -0.31236 -0.29570 -0.28917 -0.28824 -0.27871 -0.26507 -0.24929 -0.23776 -0.20905 -0.20013 -0.17689 -0.07667 -0.06152 -0.04607 -0.01408 -0.01208 0.02973 0.03550 0.05775 0.08193 0.09087 0.10111 0.10770 0.11066 0.11139 0.12621 0.12829 0.14124 0.14414 0.14620 0.15192 0.15288 0.17102 0.17891 0.18407 0.18531 0.19718 0.21142 0.21187 0.21782 0.21899 0.23513 0.24161 0.24293 0.25049 0.25991 0.26495 0.26726 0.27576 0.28008 0.28352 0.29752 0.30193 0.30770 0.32047 0.32049 0.32268 0.32352 0.33267 0.34219 0.34552 0.34718 0.35034 0.35168 0.36149 0.36629 0.37659 0.38020 0.38144 0.38345 0.39413 0.39435 0.40134 0.40709 0.41081 0.41209 0.42076 0.42633 0.42931 0.43242 0.44070 0.45177 0.46934 0.47080 0.47981 0.48881 0.49134 0.49266 0.51350 0.51490 0.53254 0.54951 0.55543 0.56817 0.57934 0.58241 0.59765 0.60901 0.62517 0.63627 0.64135 0.65011 0.65740 0.66383 0.68897 0.69641 0.70258 0.70757 0.71702 0.73947 0.77621 0.79635 0.83322 0.84169 0.86755 0.88529 0.88937 0.92176 0.93596 0.94446 0.95855 0.97187 0.98534 0.99422 1.00593 1.01651 1.02512 1.04451 1.06023 1.07228 1.08680 1.10736 1.11444 1.12775 1.16347 1.17758 1.19485 1.20602 1.21874 1.24196 1.25587 1.26980 1.28535 1.31749 1.37147 1.40915 1.40999 1.44730 1.49356 1.51044 1.72674 22.24716 22.43413 22.48721 22.52850 22.56555 22.57519 22.61458 22.62090 22.64849 22.66412 22.69318 22.70411 22.71838 22.75139 22.77299 22.77953 22.79398 22.80559 22.81902 41.51736 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 O 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 H H -0.435046 0.133287 0.242857 0.179024 0.193557 0.423323 0.493660 0.436420 -0.803109 -0.425318 -0.546331 -0.484185 -0.339770 -0.908975 -0.443421 -0.455757 0.279149 -0.417758 -0.289762 -0.254881 0.232472 0.224459 0.237277 0.244960 0.245608 0.247807 0.234850 0.234709 0.244411 0.243116 0.222483 0.224737 0.230413 0.355733 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C C C C C C C C C C C C C -0.079313 0.133287 0.242857 0.179024 0.193557 0.423323 0.493660 0.436420 -0.570637 -0.200859 -0.309054 -0.239225 -0.094162 -0.191609 -0.199009 -0.212641 0.279149 -0.195275 -0.065025 -0.024468 0.00000 -4.30529534e-01 6.28941392e-01 -3.58638688e-04 4.00489676e+02 -4.45915287e+00 2.27034716e+02 -7.78251182e-03 -1.32100601e-02 8.31501475e+01 -23.2147 -0.0005 0.0008 0.0010 5.7515 8.6016 15.0122 62.7273 70.7413 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -23.0805 62.7258 70.7175 153.5065 162.9960 197.7281 211.7631 260.2207 302.9096 311.2020 329.8084 343.8782 353.8190 379.3104 384.6689 417.0423 439.2827 451.4899 497.2335 502.8187 524.6906 538.8141 553.6411 571.3436 598.0666 606.1476 627.8078 675.5372 692.1653 706.4438 750.6869 768.4628 796.8839 797.7496 817.3569 840.1905 857.4265 861.2912 880.1046 890.6858 901.2868 934.7868 949.0197 955.2321 980.6474 984.8692 991.6844 1014.8066 1047.8752 1052.3770 1061.0893 1117.5544 1145.4017 1150.8867 1173.6266 1180.4044 1210.3056 1227.5576 1239.9285 1263.2004 1274.9448 1279.4915 1299.4276 1322.8920 1366.9223 1389.2687 1402.0512 1408.3582 1420.6840 1426.8024 1446.9716 1450.9669 1490.9970 1491.7335 1502.8212 1528.4958 1535.1072 1576.3284 1605.5297 1617.7601 1630.3775 1642.6736 2973.7716 3056.6613 3073.8355 3112.8508 3115.0327 3120.7154 3128.4539 3133.3539 3141.9926 3158.7638 3171.1017 3187.2460 3267.7808 3587.6652 3.5213 4.4854 4.1867 4.0978 5.7840 4.1832 4.1626 6.2017 4.2521 3.7187 1.1318 4.8857 1.6803 2.4689 5.7922 2.1830 4.2925 2.9774 5.4784 2.9425 2.9672 5.7152 4.8450 7.1733 3.1013 5.3564 3.3950 5.8340 6.6136 3.6633 1.5268 1.7057 6.6991 1.4779 1.6148 4.7165 1.7326 4.9810 1.7264 1.9179 1.9038 4.6671 1.4649 1.3810 1.3902 4.7988 1.3804 2.0886 2.0650 1.6100 2.2780 2.3189 1.4868 1.3435 1.2867 1.1740 1.8010 1.4085 2.6096 1.6613 1.9869 2.8493 1.9158 2.9790 4.2041 3.5970 1.5690 2.1753 2.5263 3.6553 3.2400 2.6825 1.0501 2.3375 1.4092 3.3081 3.8128 8.1876 5.8812 5.9886 6.9515 6.4001 1.0372 1.0986 1.0976 1.0906 1.0877 1.0867 1.0891 1.0909 1.0971 1.0996 1.0946 1.0888 1.0886 1.0661 0.0011 0.0104 0.0123 0.0569 0.0905 0.0964 0.1100 0.2474 0.2299 0.2122 0.0725 0.3404 0.1239 0.2093 0.5050 0.2237 0.4880 0.3576 0.7980 0.4383 0.4813 0.9776 0.8750 1.3796 0.6536 1.1595 0.7884 1.5686 1.8668 1.0771 0.5069 0.5935 2.5064 0.5542 0.6356 1.9617 0.7505 2.1770 0.7879 0.8965 0.9112 2.4028 0.7774 0.7425 0.7877 2.7425 0.7998 1.2673 1.3359 1.0506 1.5112 1.7064 1.1493 1.0485 1.0442 0.9638 1.5544 1.2506 2.3638 1.5619 1.9028 2.7483 1.9059 3.0717 4.6281 4.0903 1.8172 2.5421 3.0042 4.3843 3.9968 3.3274 1.3754 3.0646 1.8752 4.5536 5.2938 11.9867 8.9321 9.2344 10.8869 10.1751 5.4041 6.0477 6.1103 6.2261 6.2184 6.2355 6.2800 6.3106 6.3815 6.4642 6.4851 6.5170 6.8491 8.0848 0.0057 0.0053 1.6354 3.0324 1.8835 2.3257 1.4810 1.1177 1.0014 1.2672 138.2274 4.3351 9.3891 0.1895 2.3017 0.0985 4.0841 6.8602 0.3101 4.3048 2.7979 9.5955 8.6388 0.0469 12.4901 6.2786 1.0366 0.5620 1.8670 10.0424 4.5515 79.0018 25.8270 18.6370 6.2815 13.4805 39.7098 1.5252 1.1766 35.2527 10.5581 32.6742 6.0666 2.7670 0.4680 0.7663 0.8785 28.5444 2.5709 8.3615 8.2987 9.6766 48.3009 224.4533 8.7251 4.8638 1.5220 9.0519 46.2011 2.9811 4.8550 19.1827 9.0456 10.9042 19.6940 2.4734 5.6454 8.3062 7.4596 4.1933 3.0035 6.5086 13.8265 84.2670 21.5641 19.3574 1.0705 3.5646 47.1317 3.2073 0.0146 89.1564 37.8654 16.1658 26.8645 16.3681 17.9180 1.1063 5.1245 24.1416 28.9476 45.3493 8.1857 12.6417 9.2362 65.4592 8 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 1 1 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 0.11 0.00 0.00 0.16 0.00 0.00 -0.02 0.00 0.00 -0.22 0.00 0.00 0.21 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.23 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 0.00 0.15 0.00 0.00 0.25 0.00 0.00 -0.03 0.00 0.00 -0.39 0.00 0.00 0.45 0.10 -0.18 0.15 -0.10 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