Gaussian 09 GINC-KIMIK2031 CBGUSER 000088253 EM64L-G09RevD.01 16-Jun-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 330.22899999999976 0 1 AuxInfo=1/0/N:20,19,25,24,15,17,16,23,13,22,14,10,9,21,7,18,8,6,12,11,26,5,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1/rA:39O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s1s6s9;s2s7s10;s7;s8;s13s14;s9;s10;s5;s16;s17s19;s18;s18;s21;s22;s23s24;s3s4s21;s13;s14;s5;s15;s16;s17;s19;s20;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23185.inp" -scrdir="/scratch/" chk=000088253.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 000088253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 11 12 26 39 26 8 18 29 7 8 11 12 13 14 10 11 16 12 17 15 27 15 28 30 19 31 20 32 21 22 20 33 34 23 26 24 35 25 36 25 37 38 1.2245 1.2247 1.36 0.981 1.2334 1.4141 1.406 1.015 1.3965 1.4 1.4771 1.4772 1.4 1.3952 1.3965 1.4771 1.4001 1.4772 1.3999 1.3952 1.0867 1.3935 1.0866 1.0862 1.3952 1.0867 1.3952 1.0867 1.3983 1.3983 1.3936 1.0861 1.0862 1.3948 1.4578 1.395 1.0866 1.3949 1.087 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 26 8 8 18 7 7 8 6 6 12 5 5 6 10 10 11 9 9 12 1 1 6 2 2 7 7 7 15 8 8 15 13 13 14 9 9 19 10 10 20 5 5 21 16 16 20 17 17 19 18 18 23 18 18 24 21 21 25 22 22 25 23 23 24 3 3 4 3 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 39 18 29 29 8 11 11 12 13 13 6 14 14 11 16 16 12 17 17 6 9 9 7 10 10 15 27 27 15 28 28 14 30 30 19 31 31 20 32 32 21 22 22 20 33 33 19 34 34 23 26 26 24 35 35 25 36 36 25 37 37 24 38 38 4 21 21 111.8608 132.5161 113.4922 113.9871 119.9101 120.4825 119.6074 120.4757 119.917 119.6073 123.1518 116.8623 119.9859 120.4828 119.913 119.6041 120.4738 119.9197 119.6065 122.3497 118.6106 119.0396 120.4799 120.4746 119.0455 119.9879 121.3301 118.6819 120.1051 122.0906 117.7737 120.094 119.9215 119.983 119.9844 121.4788 118.5369 119.9812 121.342 118.6767 121.1426 119.3439 119.5135 120.0944 119.9539 119.9517 120.1073 119.9467 119.9459 120.2434 121.0819 118.6747 120.2437 121.6429 118.0897 120.002 121.8285 118.1646 119.9954 120.021 119.9826 120.002 120.0297 119.9682 122.3575 112.3472 125.2953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 39 39 18 18 29 29 8 8 29 29 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 12 12 5 5 6 6 11 11 16 16 10 10 16 16 10 10 11 11 9 9 17 17 9 9 12 12 7 7 27 27 8 8 28 28 9 9 31 31 10 10 32 32 5 5 22 22 5 5 21 21 16 16 33 33 18 18 26 26 18 18 23 23 18 18 35 35 21 21 36 36 22 22 37 37 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 8 8 8 8 18 18 18 18 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25 25 4 21 6 14 6 14 21 22 21 22 12 13 12 13 5 14 5 14 1 9 1 9 2 10 2 10 15 27 15 27 15 28 15 28 12 17 12 17 1 6 1 6 19 31 19 31 2 7 2 7 20 32 20 32 14 30 14 30 13 30 13 30 20 33 20 33 19 34 19 34 23 26 23 26 24 35 24 35 17 34 17 34 25 36 25 36 3 4 3 4 25 37 25 37 24 38 24 38 23 38 23 38 -0.0437 -179.9759 149.9929 -30.0455 -30.8453 149.1162 150.0917 -29.9562 -29.0669 150.8853 179.9571 -0.0352 -0.0313 179.9764 179.9905 0.0301 -0.021 -179.9814 -179.9178 0.0178 0.0938 -179.9706 -179.9087 0.031 0.0836 -179.9767 0.0188 -179.884 -179.9736 0.1236 -179.9713 -2.029 -0.0085 177.9338 0.0043 179.9895 -179.982 0.0033 179.934 -0.004 -0.0798 179.9822 0.0075 -180.0 -179.9789 0.0137 179.9225 -0.0172 -0.0628 179.9974 -0.0039 -179.9985 179.9815 -0.0131 0.0029 -179.5473 179.9082 0.358 -0.008 179.5419 -178.0377 1.5122 -0.0177 -179.9994 179.9895 0.0078 -0.0064 -179.9984 179.9884 -0.0037 179.9541 -0.0553 0.002 179.9927 -179.9458 -1.7503 0.0071 178.2026 0.0172 -179.9908 179.9989 -0.0091 -0.0071 179.1672 -179.998 -0.8237 149.9422 -29.9876 -30.067 150.0032 -0.0111 179.6326 -178.2698 1.3739 0.0031 179.9061 -179.2012 0.7018 0.006 -179.897 -179.6379 0.4591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 87321 LenC2= 13897 LenP2D= 43963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.29D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00476 0.01094 0.01274 0.01515 0.01582 0.01635 0.01751 0.01776 0.01796 0.01848 0.01882 0.01920 0.01964 0.02051 0.02076 0.02116 0.02119 0.02121 0.02123 0.02127 0.02140 0.02146 0.02155 0.02156 0.02156 0.02158 0.02159 0.02160 0.02164 0.02166 0.02172 0.02210 0.02632 0.03986 0.04586 0.04749 0.13957 0.14872 0.15972 0.15992 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16012 0.16035 0.16384 0.20873 0.21905 0.22003 0.22129 0.22520 0.22645 0.22798 0.23763 0.24492 0.24515 0.24806 0.24938 0.24974 0.24995 0.25030 0.25072 0.25775 0.28937 0.31083 0.32170 0.34137 0.34554 0.35027 0.35155 0.35194 0.35198 0.35204 0.35256 0.35261 0.35261 0.35267 0.35279 0.35320 0.36364 0.37327 0.38105 0.40363 0.41907 0.41976 0.42312 0.42892 0.43361 0.44533 0.44806 0.45422 0.45619 0.45878 0.45925 0.46064 0.46110 0.46287 0.46456 0.46511 0.46659 0.48633 0.49226 0.50290 0.51271 0.68948 0.83622 0.88080 0.91840 RFO step: Lambda=-2.83943973D-06. 1 2 3 0.00159833 0.00000257 0.00000000 0.00000186 0.00000149 0.00000149 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.42916 2.40650 2.65783 1.87978 2.38146 2.64230 2.66188 1.97118 2.71332 2.73444 2.79312 2.83589 2.66159 2.70411 2.69000 2.82249 2.67792 2.81596 2.67792 2.67066 2.06664 2.64983 2.06516 2.06957 2.66263 2.06777 2.66172 2.06840 2.72301 2.69724 2.68164 2.06982 2.06970 2.68825 2.79477 2.65443 2.06603 2.65358 2.06550 2.67897 2.07063 2.06773 1.88644 2.21828 2.00601 2.05841 2.07584 2.09098 2.11636 2.12314 2.11299 2.04702 2.10112 2.11342 2.06708 2.11942 2.08750 2.07616 2.10282 2.09296 2.08738 2.12881 2.08156 2.07275 2.11312 2.11511 2.05488 2.08785 2.06572 2.12947 2.11545 2.08038 2.08640 2.10535 2.09553 2.08219 2.09789 2.06140 2.12389 2.09714 2.06198 2.12407 2.10933 2.11445 2.05802 2.09711 2.09328 2.09279 2.09374 2.09560 2.09384 2.08904 2.11101 2.08313 2.11690 2.07963 2.08559 2.11931 2.05662 2.10726 2.10607 2.08068 2.09624 2.07632 2.10196 2.10473 2.10201 1.97237 2.20875 0.01497 -3.11595 2.80112 -0.40152 -0.30601 2.77454 2.67689 -0.52220 -0.50008 2.58402 3.09896 -0.03274 -0.04224 3.10925 -3.13776 0.06327 0.00343 -3.07872 -3.05350 0.07596 0.08850 -3.06522 -3.13860 -0.01036 -0.00654 3.12169 -0.01609 -3.13961 3.13498 0.01146 -3.12889 -0.03427 -0.04717 3.04744 0.00632 -3.12806 3.13213 -0.00225 3.07091 -0.05889 -0.05500 3.09839 0.00657 -3.13206 3.13277 -0.00586 -3.12658 0.02839 0.00782 -3.12040 -0.00324 3.13748 -3.13768 0.00304 0.03374 -3.09194 -3.12661 0.03090 -0.00151 3.12428 -3.09597 0.02983 -0.00542 3.13820 3.13311 -0.00647 0.00443 -3.13933 -3.13626 0.00317 3.12255 -0.01497 0.03665 -3.10088 -3.11839 -0.02674 -0.03266 3.05899 -0.00011 -3.13954 3.13947 0.00004 -0.01240 3.13154 3.12518 -0.01405 -2.96965 0.18339 0.17600 -2.95414 0.00375 3.12415 -3.08773 0.03267 -0.01701 -3.13874 3.12216 0.00043 0.02150 -3.13999 -3.09872 0.02298 0.00001 -0.00004 -0.00020 -0.00013 0.00002 0.00004 -0.00016 0.00010 -0.00012 -0.00028 -0.00041 -0.00001 0.00007 -0.00002 0.00005 0.00006 0.00004 -0.00001 0.00004 0.00002 -0.00001 0.00005 0.00000 -0.00001 -0.00007 -0.00002 -0.00009 -0.00001 0.00010 -0.00010 0.00001 -0.00002 -0.00002 -0.00002 -0.00024 0.00002 -0.00001 -0.00004 0.00002 -0.00002 -0.00002 -0.00002 -0.00010 0.00021 -0.00002 -0.00019 0.00018 0.00018 -0.00037 -0.00011 -0.00008 0.00019 -0.00031 0.00034 -0.00003 -0.00007 -0.00002 0.00008 -0.00003 0.00000 0.00003 -0.00034 0.00034 0.00000 -0.00003 0.00000 0.00003 -0.00005 0.00004 0.00002 -0.00004 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00021 -0.00020 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00022 -0.00022 -0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00012 -0.00019 0.00008 0.00011 -0.00012 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00004 0.00006 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00005 -0.00007 0.00005 -0.00007 -0.00005 0.00004 -0.00005 0.00004 -0.00001 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0.00053 -0.00057 -0.00003 0.00019 -0.00018 -0.00005 0.00002 0.00003 0.00006 -0.00005 -0.00001 0.00001 0.00002 -0.00003 0.00029 -0.00050 0.00025 0.00307 -0.00293 0.00002 0.00029 -0.00112 -0.00085 0.00000 0.00011 0.00118 0.00129 0.00061 0.00033 0.00080 0.00051 -0.00001 -0.00030 -0.00020 -0.00048 0.00170 -0.00206 0.00189 -0.00187 -0.00067 0.00069 -0.00040 0.00096 -0.00022 -0.00018 -0.00048 -0.00044 -0.00009 -0.00015 0.00016 0.00010 -0.00041 -0.00039 -0.00015 -0.00013 -0.00176 0.00191 -0.00202 0.00165 0.00015 -0.00003 0.00040 0.00022 0.00048 -0.00088 0.00045 -0.00091 0.00004 -0.00002 0.00006 0.00001 0.00007 -0.00002 0.00003 -0.00006 -0.00004 0.00004 0.00001 0.00010 -0.00008 -0.00018 0.00011 0.00001 0.00003 -0.00002 0.00009 0.00003 0.00022 -0.00012 0.00013 -0.00022 -0.00014 -0.00047 0.00000 -0.00034 -0.00001 0.00005 0.00008 0.00014 -0.00021 -0.00004 0.00014 0.00030 0.00391 -0.00254 0.00356 -0.00288 -0.00004 0.00016 0.00029 0.00049 0.00016 -0.00019 -0.00001 -0.00036 -0.00004 0.00031 -0.00024 0.00011 2.42927 2.40643 2.65775 1.87959 2.38143 2.64241 2.66156 1.97146 2.71320 2.73433 2.79255 2.83581 2.66167 2.70405 2.69006 2.82249 2.67800 2.81586 2.67800 2.67061 2.06661 2.64987 2.06515 2.06954 2.66250 2.06773 2.66156 2.06838 2.72317 2.69712 2.68165 2.06977 2.06965 2.68825 2.79420 2.65447 2.06599 2.65350 2.06552 2.67893 2.07059 2.06769 1.88592 2.21920 2.00583 2.05770 2.07609 2.09118 2.11591 2.12292 2.11290 2.04733 2.10073 2.11399 2.06691 2.11928 2.08747 2.07633 2.10273 2.09299 2.08744 2.12824 2.08190 2.07294 2.11296 2.11508 2.05508 2.08774 2.06587 2.12943 2.11547 2.08042 2.08634 2.10545 2.09543 2.08220 2.09783 2.06146 2.12388 2.09708 2.06206 2.12404 2.10985 2.11398 2.05798 2.09719 2.09324 2.09275 2.09378 2.09557 2.09383 2.08909 2.11153 2.08256 2.11686 2.07982 2.08542 2.11926 2.05663 2.10729 2.10614 2.08063 2.09623 2.07634 2.10199 2.10469 2.10230 1.97187 2.20900 0.01804 -3.11889 2.80114 -0.40123 -0.30713 2.77368 2.67688 -0.52209 -0.49890 2.58531 3.09957 -0.03242 -0.04144 3.10976 -3.13777 0.06298 0.00323 -3.07921 -3.05179 0.07390 0.09040 -3.06709 -3.13927 -0.00967 -0.00694 3.12265 -0.01631 -3.13978 3.13449 0.01102 -3.12898 -0.03443 -0.04701 3.04754 0.00591 -3.12845 3.13197 -0.00238 3.06914 -0.05698 -0.05702 3.10004 0.00672 -3.13209 3.13317 -0.00564 -3.12611 0.02750 0.00827 -3.12131 -0.00320 3.13747 -3.13762 0.00305 0.03381 -3.09196 -3.12659 0.03084 -0.00156 3.12432 -3.09595 0.02993 -0.00550 3.13802 3.13321 -0.00646 0.00446 -3.13935 -3.13617 0.00320 3.12278 -0.01509 0.03677 -3.10110 -3.11853 -0.02722 -0.03266 3.05865 -0.00012 -3.13949 3.13955 0.00018 -0.01261 3.13150 3.12532 -0.01375 -2.96574 0.18086 0.17956 -2.95703 0.00371 3.12432 -3.08744 0.03317 -0.01685 -3.13893 3.12215 0.00007 0.02146 -3.13967 -3.09896 0.02309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000408 0.000089 0.005672 0.001599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.230226e-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 R38 R39 R40 R41 R42 1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 11 12 26 39 26 8 18 29 7 8 11 12 13 14 10 11 16 12 17 15 27 15 28 30 19 31 20 32 21 22 20 33 34 23 26 24 35 25 36 25 37 38 1.2855 1.2735 1.4065 0.9947 1.2602 1.3982 1.4086 1.0431 1.4358 1.447 1.4781 1.5007 1.4085 1.431 1.4235 1.4936 1.4171 1.4901 1.4171 1.4133 1.0936 1.4022 1.0928 1.0952 1.409 1.0942 1.4085 1.0946 1.441 1.4273 1.4191 1.0953 1.0952 1.4226 1.4789 1.4047 1.0933 1.4042 1.093 1.4177 1.0957 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0003|-DE/DX = -0.0004|-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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 26 8 8 18 7 7 8 6 6 12 5 5 6 10 10 11 9 9 12 1 1 6 2 2 7 7 7 15 8 8 15 13 13 14 9 9 19 10 10 20 5 5 21 16 16 20 17 17 19 18 18 23 18 18 24 21 21 25 22 22 25 23 23 24 3 3 4 3 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 39 18 29 29 8 11 11 12 13 13 6 14 14 11 16 16 12 17 17 6 9 9 7 10 10 15 27 27 15 28 28 14 30 30 19 31 31 20 32 32 21 22 22 20 33 33 19 34 34 23 26 26 24 35 35 25 36 36 25 37 37 24 38 38 4 21 21 108.085 127.0983 114.9357 117.9382 118.9368 119.8046 121.2587 121.647 121.0652 117.2855 120.3854 121.0898 118.4351 121.434 119.6049 118.955 120.4827 119.9178 119.5982 121.9721 119.2645 118.7598 121.0727 121.1867 117.736 119.6248 118.3572 122.0095 121.2065 119.1971 119.5422 120.6276 120.0652 119.3009 120.2005 118.1094 121.6899 120.1571 118.1427 121.7002 120.8559 121.1493 117.916 120.1558 119.9361 119.908 119.9625 120.0691 119.9682 119.6932 120.9518 119.3546 121.2892 119.1539 119.4956 121.4274 117.8354 120.7371 120.669 119.2143 120.1055 118.9646 120.4336 120.5919 120.4362 113.0088 126.5518 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 39 39 18 18 29 29 8 8 29 29 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 12 12 5 5 6 6 11 11 16 16 10 10 16 16 10 10 11 11 9 9 17 17 9 9 12 12 7 7 27 27 8 8 28 28 9 9 31 31 10 10 32 32 5 5 22 22 5 5 21 21 16 16 33 33 18 18 26 26 18 18 23 23 18 18 35 35 21 21 36 36 22 22 37 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 26 26 8 8 8 8 18 18 18 18 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25 4 21 6 14 6 14 21 22 21 22 12 13 12 13 5 14 5 14 1 9 1 9 2 10 2 10 15 27 15 27 15 28 15 28 12 17 12 17 1 6 1 6 19 31 19 31 2 7 2 7 20 32 20 32 14 30 14 30 13 30 13 30 20 33 20 33 19 34 19 34 23 26 23 26 24 35 24 35 17 34 17 34 25 36 25 36 3 4 3 4 25 37 25 37 24 38 24 38 23 38 23 0.8578 -178.5309 160.4923 -23.0052 -17.5333 158.9692 153.3743 -29.9201 -28.6523 148.0533 177.5572 -1.876 -2.4201 178.1467 -179.7806 3.6254 0.1964 -176.3977 -174.9526 4.3525 5.0707 -175.6243 -179.8283 -0.5938 -0.3746 178.8599 -0.9219 -179.8863 179.6211 0.6566 -179.272 -1.9638 -2.7029 174.6052 0.3622 -179.2246 179.4576 -0.1291 175.9499 -3.3743 -3.1513 177.5246 0.3765 -179.4538 179.4945 -0.3358 -179.14 1.6264 0.4481 -178.7855 -0.1854 179.7646 -179.7759 0.1742 1.9329 -177.1549 -179.1418 1.7704 -0.0867 179.008 -177.3857 1.709 -0.3104 179.8054 179.5137 -0.3706 0.2537 -179.8703 -179.6946 0.1815 178.9092 -0.8577 2.0997 -177.6672 -178.6706 -1.5321 -1.871 175.2675 -0.0061 -179.8822 179.8783 0.0021 -0.7107 179.4242 179.0599 -0.8051 -170.1484 10.5077 10.0839 -169.26 0.2149 179.0009 -176.914 1.872 -0.9744 -179.8364 178.8867 0.0247 1.2317 -179.9081 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:20,19,25,24,15,17,16,23,13,22,14,10,9,21,7,18,8,6,12,11,26,5,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1/rA:39O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s1s6s9;s2s7s10;s7;s8;s13s14;s9;s10;s5;s16;s17s19;s18;s18;s21;s22;s23s24;s3s4s21;s13;s14;s5;s15;s16;s17;s19;s20;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.343700 0.000000 5.124307 9.883753 0.000000 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1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13241 0.85925 0.96660 0.85795 1.23133 1.19120 0.99046 0.33043 0.30102 0.35726 1.13245 0.85921 0.97260 0.84895 1.22360 1.20573 0.96962 0.31125 0.30540 0.33929 1.13228 0.85945 0.95049 0.87125 1.22424 1.04455 1.21025 0.44165 0.25180 0.42320 1.13248 0.85920 0.97082 0.85873 1.06540 1.26060 1.07102 0.29522 0.43926 0.29435 1.15901 0.83118 0.81090 0.76958 0.96800 1.02718 1.14977 0.12188 0.22307 0.42137 1.17418 0.81364 0.74404 0.48217 0.92442 0.91865 0.82679 -0.09292 -0.05667 0.22105 1.17429 0.81364 0.75462 0.45435 0.91995 0.93327 0.78647 -0.21086 -0.13664 0.20644 1.17433 0.81381 0.76473 0.31933 0.89861 0.90025 0.79865 -0.13350 0.00518 0.16482 1.17429 0.81365 0.75502 0.45342 0.92098 0.93349 0.78517 -0.21414 -0.12660 0.20957 1.17429 0.81365 0.75448 0.45604 0.93932 0.91480 0.78662 -0.14417 -0.14273 0.20596 1.17445 0.81354 0.78661 0.33132 0.91870 0.90160 0.71741 0.12873 0.19896 0.17115 1.17446 0.81354 0.78756 0.35052 0.91670 0.90773 0.71028 0.20716 0.19331 0.18011 1.17432 0.81396 0.75307 0.55428 0.94675 0.93507 0.75481 0.13097 0.14678 0.20916 1.17431 0.81398 0.75403 0.53376 0.95949 0.91598 0.77017 0.18466 0.07337 0.22394 1.17438 0.81405 0.75639 0.53347 0.93044 0.94347 0.74893 -0.05305 0.14266 0.23364 1.17435 0.81394 0.75553 0.54711 0.94910 0.93815 0.74245 0.11138 0.14706 0.20808 1.17435 0.81394 0.75587 0.54819 0.94438 0.94285 0.74120 0.13169 0.12117 0.20573 1.17434 0.81389 0.76618 0.31398 0.83984 0.89407 0.86345 -0.08513 0.04769 0.04734 1.17439 0.81407 0.75782 0.52349 0.92874 0.94385 0.74916 -0.03399 0.14137 0.23186 1.17439 0.81407 0.75752 0.52525 0.95231 0.92065 0.74965 0.13961 -0.02798 0.22529 1.17417 0.81387 0.75098 0.40882 0.92990 0.88692 0.86185 -0.10447 0.07994 0.09862 1.17429 0.81405 0.75201 0.50666 0.93706 0.87193 0.84369 0.13053 0.19179 0.16372 1.17437 0.81397 0.75672 0.54377 0.93098 0.86563 0.82852 0.10366 0.13812 0.15054 1.17440 0.81408 0.75909 0.51826 0.91833 0.85931 0.83902 -0.01586 0.16746 0.19219 1.17434 0.81414 0.75249 0.51580 0.93721 0.85600 0.84403 0.14119 0.08016 0.13506 1.17452 0.81379 0.80533 0.20797 0.79381 0.84032 0.85730 0.14708 0.12414 0.15150 0.51407 0.19513 0.51710 0.20258 0.48234 0.14485 0.51952 0.23606 0.51422 0.19407 0.51425 0.19418 0.51962 0.23650 0.51959 0.23634 0.51797 0.20885 0.51553 0.21640 0.51986 0.24140 0.51951 0.24158 0.47686 0.13745 1.9844 0.6067 1.1088 2.3528 -128.2539 -132.1922 -150.9032 -14.4645 -1.9131 -3.7833 8.8625 4.9243 -13.7868 -14.4645 -1.9131 -3.7833 28.0821 28.0244 4.6738 25.7214 95.6678 22.7621 11.5427 -4.5835 -18.4138 -37.3374 -9169.2907 -2402.8070 -753.7116 -343.0822 -62.0620 2.8510 -23.4450 17.2887 -32.4752 -2043.1394 -1810.8843 -546.0397 -125.5270 -121.2137 20.7132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:20,19,25,24,15,17,16,23,13,22,14,10,9,21,7,18,8,6,12,11,26,5,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1/rA:39O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s1s6s9;s2s7s10;s7;s8;s13s14;s9;s10;s5;s16;s17s19;s18;s18;s21;s22;s23s24;s3s4s21;s13;s14;s5;s15;s16;s17;s19;s20;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.514684 0.000000 5.416811 10.176320 0.000000 3.175611 8.085006 2.315607 0.000000 2.638192 6.154801 4.309127 2.745445 0.000000 2.418501 3.718320 6.534425 4.523846 2.468945 0.000000 3.701164 2.417948 7.870745 5.894856 3.765867 1.435825 0.000000 2.915062 4.900595 5.605622 3.931012 1.398246 1.447001 2.483125 0.000000 2.400071 3.689292 7.755104 5.473676 4.411179 2.557310 2.912659 3.893864 0.000000 3.695199 2.409884 8.911965 6.655991 5.252917 2.949164 2.560092 4.395213 1.423487 0.000000 1.285456 4.231686 6.414251 4.190281 2.921786 1.478057 2.521096 2.549131 1.493598 2.544555 0.000000 4.241766 1.273464 9.005765 6.876045 5.032002 2.564127 1.500686 3.874823 2.529608 1.490143 2.958367 0.000000 4.889475 2.808251 8.356629 6.618136 4.261826 2.476365 1.408450 2.863640 4.320224 3.830469 3.819375 2.484689 0.000000 4.337457 5.070157 6.295608 4.969772 2.463552 2.472511 2.824203 1.430952 5.028570 5.221163 3.838777 4.323756 2.445958 0.000000 5.135029 4.221344 7.646891 6.212904 3.746420 2.848022 2.439036 2.468424 5.196362 4.998690 4.325240 3.791694 1.413254 1.402227 0.000000 2.811280 4.863731 8.062478 5.787455 5.287125 3.844921 4.329564 5.053261 1.417094 2.455106 2.507658 3.823984 5.737282 6.301575 6.581432 0.000000 4.857991 2.853092 10.164826 7.874172 6.641318 4.366164 3.859853 5.811878 2.459000 1.417096 3.837513 2.512900 4.995982 6.603429 6.267309 2.830346 0.000000 3.853683 7.386572 3.745278 2.985982 1.408605 3.787274 4.978767 2.513025 5.763797 6.609198 4.283675 6.319733 5.233212 3.024965 4.416674 6.571069 7.996599 0.000000 4.219667 5.091435 9.424420 7.150830 6.660885 5.006936 5.196594 6.315936 2.449946 2.829170 3.806611 4.319266 6.564361 7.478130 7.580983 1.409006 2.448305 7.957327 0.000000 5.068194 4.260829 10.394724 8.089646 7.244478 5.218132 5.008952 6.636242 2.834722 2.448996 4.328056 3.808105 6.254407 7.608809 7.447559 2.451105 1.408523 8.587729 1.419063 0.000000 4.458772 8.623180 2.406541 2.448534 2.478416 4.943507 6.220271 3.766537 6.653789 7.650727 5.183355 7.507305 6.544197 4.316031 5.717594 7.265046 9.005877 1.440955 8.673859 9.458108 0.000000 4.906544 7.658517 4.858066 4.400105 2.470096 4.375029 5.325518 3.052278 6.528072 7.198746 5.118278 6.719082 5.304556 3.062059 4.317422 7.442415 8.581986 1.427318 8.778561 9.286468 2.457516 0.000000 5.821859 9.854019 2.735663 3.687131 3.768731 6.226095 7.440705 4.961102 8.008975 8.984209 6.540922 8.777898 7.621996 5.268465 6.648274 8.610114 10.346225 2.476054 10.016031 10.809342 1.422562 2.814354 0.000000 6.156671 9.018826 5.013435 5.174150 3.756786 5.779054 6.707816 4.440879 7.892587 8.593133 6.477934 8.108872 6.591115 4.307941 5.498180 8.744950 9.969088 2.468370 10.091405 10.646313 2.832691 1.404666 2.430970 0.000000 6.560125 10.042425 4.136565 4.899002 4.277455 6.588656 7.662549 5.245903 8.564268 9.412554 7.105837 9.054191 7.655501 5.278809 6.568445 9.282793 10.790647 2.869070 10.669588 11.359482 2.465493 2.452403 1.404215 1.417651 0.000000 4.131074 8.821186 1.406461 1.260215 2.924696 5.151020 6.504314 4.242606 6.453426 7.579833 5.069007 7.644322 7.033775 5.043494 6.393639 6.865151 8.862437 2.540802 8.254322 9.159704 1.478931 3.825173 2.504718 4.311042 3.805119 0.000000 5.828268 2.431555 9.429180 7.677313 5.355131 3.453772 2.154744 3.956913 4.909855 4.123714 4.675065 2.642089 1.093617 3.447180 2.198128 6.306103 5.062365 6.309293 6.947933 6.418765 7.626251 6.302822 8.679046 7.546434 8.657323 8.115569 0.000000 5.013733 6.134214 5.934970 5.003291 2.697338 3.461926 3.915817 2.183485 6.009640 6.290514 4.722903 5.415106 3.431342 1.092837 2.161408 7.223433 7.681826 2.739249 8.453870 8.655282 3.902947 2.556761 4.637389 3.591230 4.523080 4.814265 4.347870 0.000000 1.836381 6.293862 4.033169 2.069849 1.043106 2.608771 4.027708 2.067120 3.963564 5.017234 2.506121 5.084046 4.796247 3.346734 4.516108 4.625310 6.340049 2.109278 6.028279 6.766228 2.707229 3.346384 4.099459 4.534479 4.849474 2.639367 5.868423 3.685702 0.000000 6.208005 4.872048 8.283242 7.049870 4.622040 3.942648 3.432365 3.453665 6.261445 5.967458 5.419397 4.662375 2.178873 2.160728 1.095169 7.656408 7.171904 5.077240 8.619088 8.408739 6.331251 4.776359 7.108061 5.778500 6.881491 7.108698 2.541849 2.477205 5.465317 0.000000 2.445637 5.813153 7.356156 5.146868 5.069648 4.146764 4.929240 5.132425 2.160238 3.435122 2.677632 4.687804 6.323345 6.490234 6.985327 1.094218 3.924245 6.252000 2.191449 3.453897 6.763867 7.226998 8.079299 8.453591 8.848463 6.240561 7.016214 7.307397 4.261999 8.078339 0.000000 5.813931 2.504620 11.047036 8.776310 7.370047 4.976672 4.178598 6.397841 3.438396 2.160880 4.703211 2.689756 5.084810 7.000061 6.450613 3.924543 1.094552 8.710641 3.452174 2.191399 9.794932 9.195880 11.117001 10.584439 11.485324 9.727292 4.912852 8.091891 7.175253 7.244929 5.018183 0.000000 4.871376 6.164641 9.838831 7.623155 7.428751 5.976586 6.263166 7.223175 3.441868 3.924467 4.680314 5.414551 7.641862 8.446113 8.623172 2.173770 3.439383 8.674846 1.095299 2.182520 9.275774 9.548120 10.595056 10.817221 11.311834 8.752528 8.042351 9.388282 6.707337 9.673381 2.530485 4.360119 0.000000 6.138343 4.924117 11.438546 9.134401 8.339449 6.287897 5.985978 7.714423 3.929952 3.441964 5.423233 4.686049 7.166405 8.649801 8.414337 3.441880 2.174711 9.680399 2.183117 1.095236 10.545450 10.363467 11.895130 11.720695 12.443985 10.223112 7.221536 9.707274 7.854817 9.339372 4.361242 2.532500 2.512281 0.000000 4.948460 6.944777 5.848160 5.092548 2.700373 3.988472 4.726420 2.790461 6.205925 6.703188 4.903344 6.098841 4.590145 2.599082 3.647823 7.229569 8.061319 2.180124 8.494631 8.863111 3.449181 1.093298 3.906342 2.163477 3.437679 4.712054 5.524570 2.295310 3.649642 4.089874 7.160005 8.589012 9.328754 9.916662 0.000000 6.458404 10.771880 2.319510 3.928571 4.635889 7.103213 8.361752 5.889843 8.743213 9.791556 7.295929 9.666620 8.594027 6.252369 7.636651 9.235341 11.130448 3.453370 10.638051 11.512590 2.161114 3.907125 1.093014 3.430787 2.176098 2.677457 9.657926 5.618254 4.803644 8.094780 8.615235 11.942214 11.145070 12.589598 4.998946 0.000000 6.999750 9.390695 6.079273 6.250682 4.630462 6.407417 7.185589 5.110072 8.562988 9.155948 7.206103 8.574739 6.924324 4.780097 5.796808 9.467492 10.509993 3.452742 10.773121 11.248332 3.928025 2.162442 3.426820 1.095732 2.183731 5.406161 7.794145 4.044760 5.467339 5.931262 9.241250 11.057509 11.527147 12.304097 2.477962 4.343641 0.000000 7.624447 11.082766 4.757411 5.839404 5.371642 7.670021 8.716679 6.319572 9.643378 10.491166 8.191094 10.116362 8.650524 6.270966 7.514966 10.340222 11.865883 3.963262 11.724522 12.428767 3.456176 3.444468 2.173860 2.187660 1.094196 4.677896 9.626278 5.451432 5.927193 7.739004 9.879622 12.554712 12.345912 13.510138 4.340860 2.517111 2.524222 0.000000 5.482013 10.385875 0.994739 2.357918 4.807327 6.829237 8.170069 6.061968 7.783975 8.986159 6.543262 9.199281 8.760130 6.858355 8.163677 7.959040 10.169743 4.481854 9.271282 10.298887 3.252715 5.700116 3.721835 5.961587 5.125076 1.958635 9.818230 6.600619 4.348287 8.852038 7.197693 11.083929 9.608164 11.309859 6.639739 3.274504 7.037767 5.742069 0.000000 0.3954920 0.1195013 0.0975182 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= 273 274 275 275 275 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 16653 NPrTT= 87321 LenC2= 13835 LenP2D= 43612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.44D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 271 272 272 272 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1161.80890005159 -1161.93808668684 -0.129186635245 -1162.06037136550 -0.122284678662 -1161.36303349420 0.697337871299 -1162.16915199568 -0.806118501477 -1162.22397818727 -0.054826191587 -1162.22760311921 -0.003624931943 -1162.22788102488 -0.000277905668 -1162.22791952151 -0.000038496636 -1162.22792603682 -0.000006515304 -1162.22789356143 0.000032475390 -1162.22789332861 0.000000232815 -1162.22789378940 -0.000000460785 -1162.22789399777 -0.000000208375 -1162.22789401490 -0.000000017126 -1162.22789401563 -0.000000000730 -1162.22789401584 -0.000000000208 -1162.22789401588 -0.000000000045 -1162.22789401592 -0.000000000038 -1162.22789402 19 1.158406783119e+03 -6.974759313076e+03 2.522842896432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.80742483e-01 2.38699798e-01 4.36253472e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 7 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 1 0.054551467 0.058830873 0.005842136 -0.049207380 -0.049964331 -0.007902833 0.023625527 0.017977160 0.009594228 -0.029097159 0.003824653 -0.028589794 -0.008639414 0.008870307 -0.003499084 -0.005449257 0.026279982 0.001734677 -0.004515946 -0.009299541 -0.003831654 0.048783228 0.009946075 0.011038734 0.005383448 0.000641583 0.002249227 -0.003925693 -0.006660522 -0.001300427 -0.040181349 -0.042195708 -0.006054050 0.029053791 0.029848265 0.004526496 -0.010119233 -0.009432848 -0.000445142 0.004299903 -0.024691728 -0.003613891 0.004959737 -0.003953374 -0.000423163 0.001728428 0.011852793 0.002258011 -0.012103652 -0.001933638 -0.000144746 -0.032293438 -0.024670114 -0.008324221 0.002441585 0.011478077 0.002134533 -0.012273569 -0.002909647 -0.000062704 0.008937817 0.014170249 -0.003151319 0.004213545 -0.014171748 0.012832374 0.014698018 -0.001876559 0.009270649 -0.003496714 -0.006252843 0.004906915 0.015802035 0.000974691 0.001113072 0.002905334 -0.010410760 0.008273763 -0.007714775 0.000697758 0.000400635 0.005767302 0.003928961 0.000559452 -0.006341859 0.009141062 -0.000310712 0.001929580 -0.005289149 -0.001862477 0.007684467 -0.000672122 -0.000447508 0.000560624 -0.007468931 -0.001575525 -0.001338937 0.005990803 0.001297429 -0.006164939 0.001103551 0.000477298 -0.006398008 -0.000816352 -0.000746821 -0.001107054 0.005942455 -0.003436612 0.000584610 -0.004384071 0.004723458 0.005854724 -0.000490162 0.001480498 -0.003396793 0.006044849 -0.008990900 0.058830873 0.015592841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1162.26204220032 -1162.26215462936 -0.000112429035 -1162.26215125550 0.000003373859 -1162.26215587597 -0.000004620474 -1162.26225876150 -0.000102885530 -1162.26225770674 0.000001054758 -1162.26225912524 -0.000001418503 -1162.26225917680 -0.000000051551 -1162.26225926903 -0.000000092239 -1162.26225927320 -0.000000004167 -1162.26225927348 -0.000000000282 -1162.26225927353 -0.000000000044 -1162.26225927352 0.000000000006 -1162.26225927 13 1.156665414555e+03 -6.919510334551e+03 2.496280717422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -18.812437 -18.768871 -18.761239 -18.759672 -14.036749 -10.042127 -9.996919 -9.996633 -9.979454 -9.977482 -9.939503 -9.937858 -9.936745 -9.934876 -9.933545 -9.930506 -9.929103 -9.928124 -9.927623 -9.927177 -9.925194 -9.923612 -9.923109 -9.921933 -9.919463 -9.919399 -1.018748 -0.954756 -0.952421 -0.937520 -0.887477 -0.808022 -0.799551 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0.286671 0.292920 0.295281 0.298567 0.307822 0.311363 0.323838 0.327255 0.330682 0.336516 0.340324 0.342896 0.348827 0.351339 0.352932 0.355625 0.360197 0.363430 0.365983 0.367618 0.372328 0.373338 0.380719 0.383958 0.386840 0.390152 0.397641 0.398089 0.403902 0.406486 0.407628 0.419487 0.420179 0.429690 0.437573 0.449175 0.463445 0.464214 0.467931 0.475069 0.482989 0.489348 0.495517 0.500864 0.507585 0.515656 0.523287 0.535453 0.541033 0.548259 0.556318 0.565853 0.577055 0.598046 0.602069 0.606960 0.610519 0.616127 0.617451 0.623528 0.630755 0.640791 0.644492 0.661041 0.674848 0.677167 0.690409 0.708502 0.719496 0.739181 0.760171 0.781483 0.784588 0.797300 0.809494 0.824467 0.833154 0.841929 0.865078 0.875420 0.892693 0.911132 0.915784 0.917820 0.931162 0.932483 0.952465 0.960409 0.968187 0.978097 0.985327 0.997424 1.003891 1.009592 1.019337 1.042757 1.043762 1.066988 1.088670 1.103415 1.121060 1.137199 1.146884 1.169942 1.178090 1.197802 1.202668 1.218601 1.225658 1.249067 1.258867 1.292130 1.299528 1.323249 1.341748 1.451765 1.465226 1.475066 1.532332 1.630766 1.672654 1.740943 1.763468 22.229817 22.290382 22.431962 22.480381 22.492666 22.557282 22.558710 22.564537 22.572006 22.592446 22.613583 22.640123 22.656309 22.672390 22.686886 22.702927 22.715734 22.728194 22.761623 22.776353 22.783533 31.548146 41.460312 41.536752 41.547815 41.572278 29.116280 29.116837 29.116844 29.117065 22.043858 15.956435 15.954015 15.954128 15.955619 15.956323 15.953403 15.952006 15.952245 15.951921 15.951788 15.954975 15.955707 15.953843 15.955437 15.955681 15.954287 15.954148 15.953830 15.953832 15.953435 15.955527 2.496307 2.538272 2.603644 2.826919 1.910210 1.581396 1.521883 1.567200 1.591858 1.656440 1.684679 1.682832 1.664485 1.729016 1.801569 1.691614 1.565630 1.493856 1.524643 1.657551 1.592954 1.512944 1.552654 1.225046 1.456760 1.479456 1.706507 1.580547 1.436745 1.445909 1.470309 1.652928 1.445179 1.504415 1.372691 1.218729 1.329120 1.596939 1.596857 2.056282 1.909005 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2.393257 2.913600 2.262961 1.884598 1.896937 2.228446 2.074672 2.042827 2.096562 2.362074 2.176062 2.179503 2.268849 2.214082 3.150144 2.256495 2.599203 3.033262 2.248170 2.192889 2.371997 2.251167 2.590830 2.865124 2.894985 2.860587 2.517267 2.286456 2.555271 2.563892 2.402595 2.570517 2.628732 2.434315 2.940115 2.542414 2.201045 2.690504 2.694870 2.765230 2.843625 2.670179 2.749961 2.865404 2.856094 2.742764 2.779346 2.843987 2.869496 2.785447 2.930306 2.860672 2.907934 2.804626 2.607705 2.762600 2.898918 2.898643 2.901641 2.857552 2.735026 2.968808 2.795432 2.769878 3.059264 2.978274 2.981894 3.048679 2.794716 3.190115 2.921810 2.736156 2.824914 3.028092 2.951101 2.992839 2.958934 3.954491 4.719591 5.114175 5.170190 5.194597 57.414314 57.411729 57.407649 57.404086 57.412420 57.404712 57.405411 57.403163 57.405980 57.411237 57.410625 57.401500 57.396021 57.399143 57.403817 57.392646 57.396284 57.396384 57.381970 57.385239 57.380007 80.070739 105.852866 105.844477 105.841327 105.840633 1.156665414555D+03 PT6035.600S 2017-06-16T06:39:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N 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 H -0.217909 -0.168100 -0.409179 -0.247077 -0.481934 0.044660 0.304459 0.293791 0.295164 0.241735 -0.142470 -0.241357 -0.419160 -0.403671 -0.224393 -0.387151 -0.379365 0.324355 -0.230759 -0.230758 0.099388 -0.385719 -0.306264 -0.226278 -0.250429 0.084251 0.290799 0.280316 0.372801 0.244420 0.291703 0.291571 0.243880 0.244077 0.273180 0.268079 0.238742 0.238910 0.385691 0.00000 -10.04213 -9.99692 -9.99663 -9.97945 -9.97748 -9.93950 -9.93786 -9.93674 -9.93488 -9.93354 -9.93051 -9.92910 -9.92812 -9.92762 -9.92718 -9.92519 -9.92361 -9.92311 -9.92193 -9.91946 -9.91940 -1.01875 -0.95476 -0.95242 -0.93752 -0.88748 -0.80802 -0.79955 -0.78506 -0.73518 -0.71820 -0.70836 -0.70004 -0.69633 -0.67487 -0.62301 -0.61618 -0.60136 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114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13252 0.85916 0.96964 0.88989 1.20637 1.16897 0.99178 0.34465 0.31982 0.37579 1.13254 0.85914 0.97625 0.86921 1.20982 1.18108 0.96974 0.33053 0.31414 0.35348 1.13236 0.85939 0.95210 0.89316 1.16233 1.09502 1.18875 0.39836 0.32808 0.43226 1.13253 0.85915 0.97308 0.87205 1.08277 1.18304 1.10941 0.24723 0.40748 0.39713 1.15908 0.83110 0.81635 0.78342 0.96094 1.03722 1.12965 0.10788 0.23482 0.43316 1.17426 0.81372 0.73911 0.53607 0.90101 0.90405 0.82259 -0.09304 -0.08279 0.24030 1.17435 0.81370 0.75114 0.49896 0.90310 0.92607 0.77573 -0.21414 -0.15953 0.21694 1.17439 0.81388 0.76254 0.36370 0.88932 0.89374 0.78191 -0.12511 -0.02232 0.17501 1.17435 0.81371 0.75226 0.48693 0.90520 0.92690 0.77682 -0.20263 -0.13738 0.21675 1.17434 0.81371 0.75173 0.49045 0.92876 0.90298 0.78032 -0.16008 -0.15841 0.21241 1.17453 0.81360 0.78186 0.38669 0.90302 0.88802 0.70400 0.11272 0.16907 0.18706 1.17456 0.81360 0.78345 0.40457 0.90242 0.89296 0.69222 0.21605 0.18911 0.19079 1.17435 0.81398 0.75245 0.57746 0.94156 0.93122 0.74631 0.13024 0.14626 0.21306 1.17434 0.81403 0.75283 0.54082 0.95468 0.89812 0.77256 0.18076 0.06410 0.23625 1.17441 0.81407 0.75577 0.54909 0.92254 0.93883 0.74385 -0.04004 0.13563 0.23359 1.17439 0.81397 0.75553 0.56519 0.94401 0.93215 0.73364 0.10220 0.14849 0.21126 1.17439 0.81396 0.75584 0.56394 0.93299 0.94188 0.73356 0.12593 0.12164 0.21042 1.17439 0.81395 0.76285 0.36411 0.83385 0.90088 0.82898 -0.08404 0.00307 0.09328 1.17443 0.81410 0.75746 0.53990 0.91845 0.93822 0.74154 -0.02523 0.13220 0.23636 1.17443 0.81411 0.75704 0.54112 0.94458 0.91183 0.74332 0.13653 -0.02703 0.23222 1.17427 0.81392 0.74641 0.47819 0.91768 0.86671 0.84605 -0.10923 0.04740 0.15138 1.17433 0.81407 0.75176 0.52549 0.93438 0.87783 0.81855 0.11598 0.18294 0.18060 1.17441 0.81398 0.75678 0.56777 0.91979 0.88602 0.79738 0.10529 0.12944 0.14821 1.17444 0.81410 0.75874 0.53578 0.91305 0.87326 0.80981 -0.01565 0.15665 0.20139 1.17438 0.81417 0.75197 0.53481 0.93403 0.86318 0.81962 0.13414 0.05271 0.16927 1.17462 0.81381 0.80305 0.24895 0.81073 0.84642 0.78682 0.08787 0.14842 0.16241 0.50917 0.19573 0.51462 0.20293 0.45138 0.10926 0.51512 0.24550 0.50944 0.19590 0.50988 0.19966 0.51498 0.24574 0.51496 0.24549 0.51528 0.20405 0.51131 0.20970 0.51520 0.25052 0.51475 0.24764 0.47168 0.14206 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N 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 H -0.258576 -0.195924 -0.441809 -0.263861 -0.493622 0.044718 0.313669 0.292946 0.287088 0.263785 -0.120576 -0.259725 -0.426908 -0.388502 -0.227746 -0.380824 -0.374544 0.308676 -0.227429 -0.228153 0.067225 -0.375936 -0.299076 -0.221568 -0.248260 0.116902 0.295096 0.282453 0.439356 0.239378 0.294655 0.290457 0.239285 0.239547 0.280670 0.278996 0.234274 0.237606 0.386256 0.00000 9.48221695e-01 -7.36398463e-02 3.73780375e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4101 -0.1872 0.9501 2.5974 -128.1866 -136.0661 -149.0114 -16.7886 -1.0617 -3.1116 9.5681 1.6886 -11.2567 -16.7886 -1.0617 -3.1116 16.9922 9.3167 -18.3740 30.6426 93.9585 32.8582 18.3419 -0.4953 -12.9482 -34.2134 -9587.7554 -2620.2497 -575.1519 -415.8705 4.1763 -13.2815 23.6779 -63.8142 -8.5160 -2097.4743 -1880.1003 -550.6977 -102.0919 -110.7446 42.0810 0 -1162.2622593 7.978E-9 9.84E-5 7.1136569,1.255404,-8.3690609,-12.4819291,-0.789326,-2.3134027 C01 [X(C21H13N1O4)] 0.9482217 -0.0736398 0.3737804 @ 0.000208496 -0.000162696 -0.000133151 0.000037099 0.000038150 -0.000092614 -0.000063636 -0.000171517 -0.000061804 -0.000026630 -0.000099319 -0.000128971 -0.000067895 -0.000287252 0.000220873 -0.000040040 0.000132532 -0.000072887 -0.000037826 0.000018169 -0.000076305 -0.000029849 0.000042334 -0.000067201 -0.000018256 -0.000024381 -0.000132282 -0.000022092 -0.000058306 -0.000101130 0.000071269 -0.000183694 0.000348437 0.000037256 0.000081552 0.000251360 0.000042578 -0.000087564 -0.000014191 -0.000073977 -0.000010909 0.000010506 -0.000015047 0.000014325 -0.000005381 -0.000077355 0.000088114 0.000010602 -0.000086957 0.000078836 0.000025492 -0.000049658 0.000198800 -0.000028785 0.000063551 -0.000023175 -0.000004720 0.000015163 -0.000071381 -0.000006422 -0.000049449 0.000087260 -0.000201910 -0.000156514 0.000021948 -0.000092324 0.000029296 0.000017158 -0.000056964 0.000045033 0.000018124 0.000007791 -0.000028811 0.000034521 0.000021087 0.000212792 0.000310773 0.000388257 0.000016035 0.000001178 0.000008855 0.000006854 0.000010612 0.000005590 0.000067733 0.000113452 -0.000075154 -0.000015124 0.000008417 0.000000139 -0.000017753 -0.000012503 -0.000000112 0.000001136 0.000010489 -0.000000837 0.000009060 -0.000018893 0.000002368 0.000017672 -0.000008974 -0.000006152 0.000022776 -0.000001719 0.000012467 0.000006566 0.000017240 0.000003564 -0.000007814 0.000004653 -0.000020928 -0.000016911 -0.000010411 -0.000014342 -0.000008772 -0.000115940 0.000077180 330.22899999999976 AuxInfo=1/0/N:20,19,25,24,15,17,16,23,13,22,14,10,9,21,7,18,8,6,12,11,26,5,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1/rA:39O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s1s6s9;s2s7s10;s7;s8;s13s14;s9;s10;s5;s16;s17s19;s18;s18;s21;s22;s23s24;s3s4s21;s13;s14;s5;s15;s16;s17;s19;s20;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000088253 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.22899999999976 0 1 AuxInfo=1/0/N:20,19,25,24,15,17,16,23,13,22,14,10,9,21,7,18,8,6,12,11,26,5,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1/rA:39O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s1s6s9;s2s7s10;s7;s8;s13s14;s9;s10;s5;s16;s17s19;s18;s18;s21;s22;s23s24;s3s4s21;s13;s14;s5;s15;s16;s17;s19;s20;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23933.inp" -scrdir="/scratch/" chk=000088253-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 000088253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000393 0.000098 0.038191 0.009726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.405304e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2104.3019975961 286 676 286 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:20,19,25,24,15,17,16,23,13,22,14,10,9,21,7,18,8,6,12,11,26,5,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1/rA:39O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s1s6s9;s2s7s10;s7;s8;s13s14;s9;s10;s5;s16;s17s19;s18;s18;s21;s22;s23s24;s3s4s21;s13;s14;s5;s15;s16;s17;s19;s20;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.514684 0.000000 5.416811 10.176319 0.000000 3.175611 8.085006 2.315607 0.000000 2.638191 6.154800 4.309127 2.745445 0.000000 2.418500 3.718320 6.534424 4.523846 2.468945 0.000000 3.701164 2.417947 7.870744 5.894856 3.765867 1.435825 0.000000 2.915062 4.900595 5.605622 3.931012 1.398246 1.447001 2.483125 0.000000 2.400070 3.689292 7.755103 5.473675 4.411178 2.557309 2.912658 3.893863 0.000000 3.695199 2.409885 8.911964 6.655991 5.252916 2.949163 2.560092 4.395213 1.423486 0.000000 1.285456 4.231686 6.414251 4.190281 2.921785 1.478056 2.521095 2.549131 1.493598 2.544555 0.000000 4.241765 1.273464 9.005764 6.876045 5.032001 2.564127 1.500685 3.874823 2.529608 1.490144 2.958366 0.000000 4.889475 2.808251 8.356629 6.618136 4.261826 2.476365 1.408451 2.863640 4.320224 3.830470 3.819375 2.484689 0.000000 4.337456 5.070156 6.295608 4.969773 2.463552 2.472511 2.824203 1.430952 5.028569 5.221162 3.838776 4.323755 2.445957 0.000000 5.135029 4.221343 7.646890 6.212904 3.746419 2.848022 2.439036 2.468423 5.196361 4.998689 4.325239 3.791693 1.413254 1.402227 0.000000 2.811280 4.863732 8.062478 5.787455 5.287125 3.844921 4.329564 5.053262 1.417095 2.455106 2.507659 3.823985 5.737283 6.301575 6.581433 0.000000 4.857990 2.853092 10.164825 7.874172 6.641317 4.366164 3.859852 5.811878 2.459000 1.417096 3.837513 2.512901 4.995982 6.603428 6.267309 2.830346 0.000000 3.853682 7.386572 3.745277 2.985981 1.408605 3.787274 4.978767 2.513025 5.763796 6.609197 4.283674 6.319733 5.233212 3.024965 4.416674 6.571069 7.996599 0.000000 4.219667 5.091436 9.424419 7.150829 6.660885 5.006936 5.196594 6.315936 2.449947 2.829170 3.806611 4.319266 6.564361 7.478129 7.580983 1.409005 2.448305 7.957326 0.000000 5.068194 4.260829 10.394724 8.089646 7.244477 5.218132 5.008952 6.636242 2.834723 2.448996 4.328057 3.808106 6.254407 7.608808 7.447559 2.451105 1.408522 8.587729 1.419064 0.000000 4.458772 8.623180 2.406541 2.448534 2.478416 4.943506 6.220271 3.766537 6.653789 7.650726 5.183354 7.507305 6.544197 4.316031 5.717593 7.265046 9.005877 1.440954 8.673859 9.458108 0.000000 4.906545 7.658517 4.858066 4.400105 2.470097 4.375029 5.325519 3.052278 6.528072 7.198747 5.118278 6.719082 5.304556 3.062060 4.317422 7.442416 8.581986 1.427319 8.778561 9.286469 2.457516 0.000000 5.821859 9.854019 2.735663 3.687131 3.768731 6.226095 7.440705 4.961102 8.008975 8.984209 6.540922 8.777898 7.621996 5.268466 6.648274 8.610114 10.346225 2.476054 10.016031 10.809343 1.422563 2.814354 0.000000 6.156671 9.018826 5.013434 5.174149 3.756786 5.779053 6.707816 4.440879 7.892587 8.593133 6.477933 8.108872 6.591115 4.307942 5.498180 8.744950 9.969088 2.468370 10.091405 10.646313 2.832690 1.404666 2.430969 0.000000 6.560124 10.042425 4.136564 4.899001 4.277455 6.588655 7.662549 5.245903 8.564267 9.412553 7.105836 9.054191 7.655501 5.278809 6.568444 9.282793 10.790647 2.869070 10.669587 11.359482 2.465493 2.452402 1.404215 1.417650 0.000000 4.131074 8.821185 1.406460 1.260215 2.924696 5.151020 6.504314 4.242606 6.453426 7.579833 5.069007 7.644322 7.033775 5.043494 6.393639 6.865151 8.862437 2.540802 8.254321 9.159704 1.478931 3.825173 2.504719 4.311042 3.805119 0.000000 5.828267 2.431555 9.429179 7.677313 5.355130 3.453772 2.154743 3.956913 4.909855 4.123713 4.675064 2.642089 1.093617 3.447179 2.198127 6.306103 5.062365 6.309292 6.947933 6.418765 7.626250 6.302822 8.679046 7.546434 8.657322 8.115569 0.000000 5.013733 6.134213 5.934970 5.003291 2.697338 3.461926 3.915817 2.183484 6.009639 6.290513 4.722902 5.415105 3.431341 1.092837 2.161408 7.223433 7.681826 2.739249 8.453870 8.655282 3.902946 2.556761 4.637390 3.591230 4.523080 4.814265 4.347870 0.000000 1.836380 6.293861 4.033168 2.069849 1.043106 2.608771 4.027708 2.067120 3.963563 5.017234 2.506120 5.084046 4.796247 3.346735 4.516108 4.625310 6.340049 2.109277 6.028279 6.766228 2.707229 3.346384 4.099460 4.534479 4.849474 2.639367 5.868422 3.685702 0.000000 6.208005 4.872048 8.283241 7.049870 4.622040 3.942648 3.432365 3.453665 6.261444 5.967458 5.419397 4.662374 2.178872 2.160728 1.095169 7.656409 7.171904 5.077240 8.619088 8.408739 6.331250 4.776359 7.108061 5.778500 6.881490 7.108698 2.541849 2.477205 5.465317 0.000000 2.445637 5.813153 7.356156 5.146868 5.069647 4.146764 4.929240 5.132425 2.160238 3.435121 2.677632 4.687805 6.323345 6.490234 6.985327 1.094218 3.924245 6.251999 2.191449 3.453897 6.763867 7.226998 8.079299 8.453590 8.848463 6.240561 7.016213 7.307397 4.261999 8.078339 0.000000 5.813931 2.504620 11.047035 8.776310 7.370046 4.976671 4.178598 6.397840 3.438396 2.160880 4.703211 2.689757 5.084810 7.000060 6.450613 3.924543 1.094552 8.710640 3.452174 2.191398 9.794932 9.195880 11.117001 10.584439 11.485324 9.727292 4.912852 8.091891 7.175252 7.244929 5.018183 0.000000 4.871376 6.164642 9.838830 7.623154 7.428751 5.976586 6.263166 7.223175 3.441869 3.924467 4.680314 5.414552 7.641863 8.446113 8.623172 2.173770 3.439383 8.674846 1.095299 2.182521 9.275774 9.548121 10.595056 10.817221 11.311834 8.752527 8.042351 9.388281 6.707337 9.673381 2.530485 4.360119 0.000000 6.138343 4.924117 11.438546 9.134401 8.339449 6.287897 5.985978 7.714424 3.929953 3.441964 5.423234 4.686050 7.166406 8.649801 8.414337 3.441880 2.174711 9.680399 2.183117 1.095236 10.545450 10.363467 11.895131 11.720695 12.443985 10.223112 7.221536 9.707274 7.854817 9.339372 4.361243 2.532500 2.512282 0.000000 4.948460 6.944777 5.848160 5.092548 2.700373 3.988472 4.726420 2.790461 6.205924 6.703188 4.903343 6.098840 4.590144 2.599083 3.647823 7.229569 8.061318 2.180124 8.494630 8.863111 3.449181 1.093298 3.906342 2.163477 3.437679 4.712054 5.524569 2.295310 3.649642 4.089874 7.160004 8.589012 9.328754 9.916663 0.000000 6.458404 10.771880 2.319510 3.928570 4.635890 7.103213 8.361752 5.889843 8.743212 9.791555 7.295928 9.666620 8.594027 6.252370 7.636651 9.235341 11.130447 3.453370 10.638050 11.512590 2.161114 3.907125 1.093014 3.430786 2.176098 2.677458 9.657925 5.618254 4.803644 8.094780 8.615235 11.942213 11.145069 12.589598 4.998946 0.000000 6.999749 9.390694 6.079273 6.250682 4.630462 6.407416 7.185589 5.110072 8.562987 9.155948 7.206102 8.574738 6.924324 4.780097 5.796808 9.467492 10.509993 3.452742 10.773121 11.248332 3.928024 2.162441 3.426820 1.095732 2.183731 5.406161 7.794145 4.044760 5.467338 5.931263 9.241250 11.057508 11.527147 12.304097 2.477962 4.343641 0.000000 7.624447 11.082765 4.757411 5.839405 5.371643 7.670021 8.716680 6.319572 9.643377 10.491166 8.191093 10.116361 8.650524 6.270967 7.514965 10.340222 11.865883 3.963263 11.724522 12.428767 3.456176 3.444467 2.173860 2.187660 1.094197 4.677897 9.626278 5.451431 5.927193 7.739004 9.879622 12.554712 12.345912 13.510138 4.340861 2.517112 2.524222 0.000000 5.482013 10.385875 0.994739 2.357919 4.807327 6.829238 8.170069 6.061968 7.783975 8.986159 6.543262 9.199281 8.760130 6.858356 8.163677 7.959040 10.169743 4.481854 9.271282 10.298887 3.252715 5.700116 3.721836 5.961586 5.125075 1.958635 9.818230 6.600618 4.348288 8.852038 7.197693 11.083929 9.608164 11.309860 6.639739 3.274504 7.037767 5.742069 0.000000 C21H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:20,19,25,24,15,17,16,23,13,22,14,10,9,21,7,18,8,6,12,11,26,5,2,1,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1,26.1/rA:39O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s1s6s9;s2s7s10;s7;s8;s13s14;s9;s10;s5;s16;s17s19;s18;s18;s21;s22;s23s24;s3s4s21;s13;s14;s5;s15;s16;s17;s19;s20;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3954920 0.1195013 0.0975182 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= 16653 NPrTT= 87321 LenC2= 13835 LenP2D= 43612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.44D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 272 272 272 272 272 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1161.85508956898 -1161.96452308764 -0.109433518666 -1162.04629360749 -0.081770519849 -1161.43455217593 0.611741431565 -1162.21736213607 -0.782809960140 -1162.25236714587 -0.035005009801 -1162.25996580084 -0.007598654974 -1162.26204483635 -0.002079035509 -1162.26215598880 -0.000111152453 -1162.26217125180 -0.000015262996 -1162.26217382796 -0.000002576163 -1162.26227204550 -0.000098217541 -1162.26227205245 -0.000000006941 -1162.26227216332 -0.000000110876 -1162.26227243472 -0.000000271402 -1162.26227247553 -0.000000040805 -1162.26227247668 -0.000000001153 -1162.26227247686 -0.000000000179 -1162.26227247682 0.000000000045 -1162.26227247681 0.000000000004 -1162.26227248 20 1.156665311931e+03 -6.919510146108e+03 2.496280564104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290085. IVT= 267916 IEndB= 267916 NGot= 939524096 MDV= 97053820 LenX= 97053820 LenY= 96971583 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= 41041 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854033973. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 2.11D+03 3.18D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 4.61D+02 4.07D+00. 117 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.71D+00 1.02D-01. 117 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.61D-03 3.65D-03. 106 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 3.51D-07 4.16D-05. 22 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 3.83D-11 7.15D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 8.47D-15 9.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 599 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 479.684 -18.528 291.132 -8.799 -2.078 122.664 967.043 -2.750 690.032 -28.256 -13.068 212.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4813.400S 2017-06-16T07:00:15.000+02:00 -18.81244 -18.76887 -18.76124 -18.75967 -14.03675 -10.04212 -9.99692 -9.99664 -9.97946 -9.97748 -9.93950 -9.93786 -9.93675 -9.93488 -9.93355 -9.93051 -9.92911 -9.92812 -9.92763 -9.92718 -9.92520 -9.92361 -9.92311 -9.92194 -9.91947 -9.91940 -1.01875 -0.95476 -0.95242 -0.93752 -0.88748 -0.80802 -0.79955 -0.78506 -0.73518 -0.71820 -0.70836 -0.70004 -0.69633 -0.67487 -0.62302 -0.61618 -0.60136 -0.58540 -0.57753 -0.55370 -0.54257 -0.52592 -0.50774 -0.49953 -0.48384 -0.47392 -0.45942 -0.44045 -0.43545 -0.43049 -0.42826 -0.42262 -0.41758 -0.41043 -0.40184 -0.39846 -0.39401 -0.39240 -0.38909 -0.37316 -0.37025 -0.36254 -0.35456 -0.35318 -0.34888 -0.34267 -0.33993 -0.33452 -0.32620 -0.32295 -0.32106 -0.31359 -0.29878 -0.27802 -0.25128 -0.25104 -0.24811 -0.24551 -0.24301 -0.23831 -0.22021 -0.21183 -0.19099 -0.13708 -0.09900 -0.08774 -0.06075 -0.05735 -0.03352 -0.00699 0.00268 0.00826 0.03763 0.07893 0.08158 0.09359 0.09644 0.10054 0.11448 0.12036 0.12319 0.12498 0.12939 0.13377 0.13872 0.14359 0.14697 0.15031 0.15884 0.16286 0.17912 0.18682 0.18806 0.19218 0.19930 0.20279 0.20383 0.21324 0.21600 0.22816 0.23303 0.23596 0.24685 0.24802 0.25342 0.26029 0.26213 0.26823 0.27338 0.27454 0.28046 0.28667 0.29290 0.29527 0.29855 0.30782 0.31136 0.32383 0.32723 0.33068 0.33651 0.34032 0.34289 0.34881 0.35134 0.35293 0.35563 0.36020 0.36342 0.36597 0.36763 0.37233 0.37331 0.38071 0.38396 0.38682 0.39014 0.39763 0.39808 0.40393 0.40649 0.40762 0.41948 0.42020 0.42967 0.43757 0.44918 0.46345 0.46421 0.46794 0.47506 0.48298 0.48934 0.49552 0.50086 0.50757 0.51566 0.52328 0.53545 0.54102 0.54828 0.55631 0.56585 0.57705 0.59805 0.60207 0.60696 0.61053 0.61613 0.61745 0.62352 0.63077 0.64080 0.64451 0.66104 0.67485 0.67716 0.69041 0.70851 0.71947 0.73917 0.76018 0.78147 0.78457 0.79729 0.80950 0.82446 0.83315 0.84195 0.86507 0.87542 0.89269 0.91113 0.91577 0.91782 0.93115 0.93248 0.95246 0.96039 0.96819 0.97807 0.98531 0.99741 1.00388 1.00956 1.01931 1.04278 1.04375 1.06695 1.08864 1.10341 1.12105 1.13718 1.14686 1.16994 1.17807 1.19779 1.20265 1.21859 1.22563 1.24904 1.25884 1.29212 1.29953 1.32325 1.34175 1.45177 1.46522 1.47507 1.53230 1.63076 1.67265 1.74096 1.76346 22.22981 22.29038 22.43196 22.48038 22.49266 22.55728 22.55871 22.56453 22.57201 22.59244 22.61358 22.64012 22.65631 22.67239 22.68688 22.70292 22.71573 22.72819 22.76162 22.77635 22.78353 31.54814 41.46031 41.53675 41.54782 41.57228 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N 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 H -0.258580 -0.195919 -0.441807 -0.263879 -0.493595 0.044608 0.313606 0.292903 0.287056 0.263726 -0.120516 -0.259725 -0.426801 -0.388386 -0.227816 -0.380726 -0.374524 0.308572 -0.227444 -0.228136 0.067314 -0.375947 -0.299063 -0.221555 -0.248266 0.116948 0.295069 0.282412 0.439345 0.239414 0.294628 0.290448 0.239302 0.239545 0.280647 0.279005 0.234268 0.237618 0.386253 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 25 26 O O O O N C C C C C C C C C C C C C C C C C C C C C -0.258580 -0.195919 -0.055554 -0.263879 -0.054250 0.044608 0.313606 0.292903 0.287056 0.263726 -0.120516 -0.259725 -0.131732 -0.105974 0.011598 -0.086098 -0.084076 0.308572 0.011858 0.011408 0.067314 -0.095301 -0.020058 0.012713 -0.010648 0.116948 0.00000 -9.48236803e-01 1.05185098e-01 3.66162247e-01 4.79684401e+02 -1.85278316e+01 2.91131718e+02 -8.79855722e+00 -2.07825151e+00 1.22663682e+02 -5.3052 -0.5250 -0.0007 -0.0005 0.0002 4.3872 27.1160 31.2945 48.0388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0625 31.2447 48.0343 64.3458 74.3188 100.2748 127.4193 134.7863 162.3812 170.4491 176.0029 221.4835 250.4513 258.2935 274.5354 316.7243 335.7413 362.5423 396.4800 404.5340 419.6382 420.7106 426.5108 435.7633 470.3218 490.6402 503.8781 518.9377 543.1236 575.0149 583.5985 595.1518 606.2119 633.4169 659.7703 670.3677 681.2529 693.8881 719.4313 725.4145 739.4508 756.8682 771.0173 780.3024 785.2033 801.6836 818.5029 830.5001 870.3122 885.9108 889.6980 909.9708 931.3125 953.0304 977.0223 993.4698 998.3014 998.7444 1004.2717 1006.3964 1015.3570 1036.4115 1048.3381 1081.7366 1086.5557 1112.4554 1159.3328 1164.5622 1169.8787 1179.4795 1187.1063 1197.6473 1239.3988 1245.7631 1281.8463 1302.7365 1307.4433 1320.1990 1337.7361 1371.5252 1392.2811 1398.2594 1417.1253 1432.2348 1439.9117 1449.5121 1470.0540 1474.3478 1497.1329 1533.9721 1546.1603 1573.3401 1582.0713 1585.7905 1603.4927 1608.0232 1615.6352 1635.7023 3136.1721 3136.2247 3141.8829 3151.9607 3157.2477 3163.8926 3166.3759 3170.0328 3172.5188 3176.3717 3176.9870 3183.5849 3529.7700 6.4484 7.2370 7.0926 7.7264 8.1197 5.7466 5.0408 5.4148 6.4677 6.8568 5.8918 4.5757 6.0543 5.4567 5.4689 6.7325 6.1669 8.0231 8.6879 11.5664 4.0667 3.4139 4.0617 6.7860 11.0607 3.7093 5.9022 3.6484 4.2033 6.2070 1.2266 5.4366 5.8740 6.2201 4.6933 5.7131 4.9018 5.0253 2.9595 2.0887 2.9535 2.0291 2.7639 1.9359 4.5969 1.6161 1.8004 4.7436 2.2084 1.6523 4.2906 6.2105 1.5502 1.7438 1.3784 1.4256 1.7932 2.5355 1.8091 2.5239 1.3685 2.1123 2.2294 2.1287 2.3716 1.8795 2.1983 1.6698 1.1326 1.0973 1.4304 1.5852 1.8221 1.8901 2.4326 2.5177 2.2770 2.6414 2.4757 5.9119 9.8048 7.2753 4.2652 2.8340 2.6655 2.8716 2.7398 2.6062 4.1502 4.5727 5.3359 7.2875 4.0633 4.6423 6.4252 6.3507 6.6003 5.4576 1.0863 1.0868 1.0877 1.0904 1.0905 1.0947 1.0932 1.0944 1.0997 1.0803 1.0973 1.0980 1.0641 0.0028 0.0042 0.0096 0.0188 0.0264 0.0340 0.0482 0.0580 0.1005 0.1174 0.1075 0.1322 0.2237 0.2145 0.2429 0.3979 0.4096 0.6213 0.8047 1.1152 0.4219 0.3560 0.4353 0.7592 1.4415 0.5261 0.8829 0.5789 0.7305 1.2092 0.2461 1.1346 1.2718 1.4704 1.2037 1.5127 1.3404 1.4256 0.9025 0.6476 0.9515 0.6848 0.9680 0.6945 1.6698 0.6120 0.7107 1.9277 0.9856 0.7640 2.0010 3.0299 0.7922 0.9332 0.7752 0.8290 1.0529 1.4901 1.0750 1.5061 0.8312 1.3368 1.4436 1.4676 1.6497 1.3705 1.7408 1.3342 0.9133 0.8994 1.1876 1.3397 1.6491 1.7283 2.3550 2.5175 2.2933 2.7125 2.6103 6.5522 11.1981 8.3807 5.0467 3.4251 3.2561 3.5549 3.4885 3.3378 5.4807 6.3396 7.5156 10.6286 5.9922 6.8782 9.7336 9.6752 10.1508 8.6031 6.2953 6.2981 6.3264 6.3829 6.4047 6.4562 6.4579 6.4796 6.5213 6.4216 6.5253 6.5566 7.8117 1.6653 0.4753 1.5586 2.6880 0.7051 0.7018 0.6492 0.0904 0.0797 0.4522 1.6432 1.5941 2.7427 1.4330 9.6421 2.3577 1.7038 9.4390 13.3687 9.7220 8.7594 0.6321 4.6836 5.2084 0.8581 2.6446 24.6423 2.9138 14.0854 14.2879 103.6783 32.8156 15.9879 3.4856 3.3600 12.3271 27.6647 16.1795 47.4627 4.5689 24.5722 52.2130 83.1899 50.4160 2.6644 1.9143 57.2164 7.6686 3.7934 4.7483 35.8197 1.5952 0.4506 0.8369 5.7803 37.8094 88.3585 209.5264 25.7655 42.9357 0.0448 1.3932 21.3226 13.2019 0.5449 140.4954 15.2477 130.6906 10.0581 4.4608 7.5191 0.8085 24.5454 17.5968 303.1072 103.4455 307.8209 126.9779 329.9514 18.6113 7.9798 36.3125 23.6206 10.8006 42.7756 6.7112 3.0914 20.1053 435.5502 256.5318 194.0670 65.0872 311.1978 119.8650 25.3912 1.9180 11.9399 129.3729 3.8074 6.8649 13.4969 9.0939 17.1322 2.9934 3.9988 4.4700 40.0064 96.1918 3.1948 11.2216 61.6723 8 8 8 8 7 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 1 -0.01 0.03 0.18 0.00 0.00 0.01 0.11 -0.05 0.00 0.09 -0.05 0.21 0.00 0.02 0.13 0.00 0.02 0.10 0.00 0.01 0.06 0.00 0.02 0.11 0.00 -0.01 0.00 0.01 -0.02 -0.05 0.00 0.02 0.10 0.00 0.00 0.01 0.00 0.01 0.06 0.00 0.02 0.08 0.00 0.01 0.07 0.00 -0.02 -0.06 0.01 -0.04 -0.15 -0.03 0.03 0.02 0.01 -0.05 -0.17 0.01 -0.06 -0.22 0.01 0.00 -0.02 -0.10 0.05 -0.05 -0.03 0.02 -0.14 -0.13 0.07 -0.17 -0.09 0.05 -0.23 0.07 -0.04 0.07 0.01 0.00 0.04 0.00 0.02 0.08 0.02 0.02 0.19 0.01 0.01 0.06 0.00 -0.01 -0.02 0.01 -0.05 -0.19 0.01 -0.06 -0.23 0.02 -0.08 -0.31 -0.13 0.07 -0.01 0.00 0.00 -0.18 -0.18 0.09 -0.23 -0.12 0.06 -0.32 0.16 -0.08 0.07 -0.02 0.00 -0.20 0.02 0.05 0.27 0.00 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