Gaussian 09 GINC-KIMIK2065 CBGUSER 000210426 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:11,12,13,8,9,6,7,4,5,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,13.1/rA:35O1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6;s7;s1s2s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32588.inp" -scrdir="/scratch/" chk=000210426.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 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 11 11 11 12 12 12 13 13 13 10 4 5 10 10 13 32 6 14 15 7 16 17 8 18 19 9 20 21 11 22 23 12 24 25 26 27 28 29 30 31 33 34 35 1.2252 1.4902 1.4869 1.4175 1.422 1.4828 1.0191 1.5372 1.1178 1.1108 1.5391 1.1128 1.1134 1.5336 1.1104 1.1051 1.5335 1.1064 1.1083 1.5269 1.1074 1.1088 1.5266 1.1082 1.108 1.0967 1.0958 1.0956 1.096 1.0962 1.0964 1.1094 1.1009 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 10 10 13 2 2 2 6 6 14 2 2 2 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 11 11 22 7 7 7 12 12 24 1 1 2 8 8 8 26 26 27 9 9 9 29 29 30 3 3 3 33 33 34 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 10 10 13 32 32 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 2 3 3 26 27 28 27 28 28 29 30 31 30 31 31 33 34 35 34 35 35 116.5605 116.4101 121.9621 116.264 118.4599 113.7701 112.898 107.7451 107.8531 109.698 111.2261 107.1975 109.7588 111.0926 109.726 110.93 109.7399 105.51 110.9919 109.1747 110.7668 109.9187 110.136 105.7143 111.0548 110.6017 109.6317 110.2306 110.2821 104.8677 111.5769 110.1079 109.7341 109.712 109.5609 105.994 111.5569 109.9608 110.0886 109.5886 109.6517 105.8329 121.1905 121.6405 117.169 111.4776 111.185 111.7493 107.3404 107.3481 107.5106 111.7665 111.1768 111.6619 107.3651 107.3027 107.3241 110.1379 113.0558 108.7227 107.486 107.9233 109.3895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 13 13 32 32 10 10 10 32 32 32 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 10 10 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 14 15 6 14 15 7 16 17 7 16 17 1 3 1 3 1 2 1 2 33 34 35 33 34 35 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 74.7354 -163.9767 -48.5591 -80.6378 40.65 156.0676 111.6578 -125.2911 -9.0096 -94.4401 28.6111 144.8926 -8.9132 171.1655 -162.8521 17.2266 -13.7904 166.1305 -154.9346 24.9863 31.9138 -88.3443 149.9726 174.8524 54.5943 -67.0888 -176.6776 62.0058 -54.0048 63.1479 -58.1687 -174.1793 -55.2733 -176.5899 67.3995 177.3384 54.6164 -60.5423 54.1915 -68.5306 176.3108 -62.0026 175.2753 60.1166 -179.8241 58.1006 -58.1987 -58.9454 178.9793 62.68 57.1388 -64.9364 178.7642 179.8345 58.0314 -58.1939 -57.2293 -179.0324 64.7423 58.0942 -63.7089 -179.9342 59.7645 179.5 -60.3648 -177.9324 -58.1969 61.9383 -61.9611 57.7744 177.9096 60.3042 -179.7397 -59.9063 -177.6778 -57.7217 62.1116 -61.9191 58.037 177.8704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 6868 LenP2D= 22246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.28D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00194 0.00275 0.00283 0.00317 0.00336 0.00408 0.00415 0.00488 0.00544 0.00881 0.01246 0.01713 0.03470 0.03514 0.03516 0.03544 0.04001 0.04091 0.04751 0.04797 0.04826 0.04836 0.05273 0.05353 0.05387 0.05489 0.05496 0.05563 0.05575 0.07037 0.07530 0.08196 0.08291 0.08370 0.08375 0.09482 0.09777 0.12096 0.12173 0.12226 0.12246 0.12881 0.13009 0.15336 0.15626 0.15988 0.15997 0.16000 0.16001 0.16007 0.16045 0.16173 0.16231 0.20956 0.21892 0.21905 0.21972 0.22005 0.22350 0.23501 0.24797 0.25227 0.25994 0.28717 0.28858 0.29136 0.29376 0.29737 0.30016 0.31795 0.32316 0.32359 0.32493 0.32524 0.32713 0.32732 0.32792 0.32811 0.32836 0.32884 0.33017 0.33128 0.33377 0.33455 0.33556 0.33970 0.34054 0.34093 0.34135 0.34140 0.34197 0.34245 0.35251 0.36841 0.42471 0.44463 0.49384 0.77656 RFO step: Lambda=-2.48631667D-08. 1 2 0.00120746 0.00000076 0.00000056 0.00000039 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 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 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 2.41076 2.79534 2.78554 2.64710 2.64562 2.76847 1.92344 2.92242 2.08567 2.09577 2.93071 2.09767 2.09184 2.92046 2.09132 2.09793 2.92106 2.09541 2.09415 2.91759 2.09762 2.09546 2.91739 2.09648 2.09739 2.09007 2.08937 2.09113 2.09049 2.08868 2.09013 2.08216 2.09213 2.09186 2.06250 2.05369 2.16689 2.10822 2.10350 2.06944 1.98090 1.87786 1.89064 1.90369 1.92116 1.88700 1.99302 1.92504 1.87927 1.92343 1.89619 1.83975 1.95688 1.88968 1.91928 1.91680 1.91060 1.86843 1.96409 1.92010 1.89691 1.91461 1.91353 1.85109 1.96807 1.91153 1.90309 1.91109 1.91045 1.85623 1.96674 1.90745 1.91165 1.91052 1.91074 1.85329 2.12829 2.12321 2.03168 1.93448 1.94604 1.93884 1.88202 1.87828 1.88145 1.93791 1.94531 1.93656 1.88185 1.87766 1.88181 1.87000 1.94874 1.94887 1.89524 1.89982 1.89978 1.49623 -2.67903 -0.64296 -1.63071 0.47721 2.51329 1.67486 -2.43121 -0.43225 -1.48241 0.69470 2.69366 0.04270 -3.10125 -3.08328 0.05595 0.01895 -3.12030 -3.05333 0.09061 0.01319 -2.05986 2.09190 3.08680 1.01375 -1.11768 -3.11436 1.05150 -0.98441 1.07552 -1.04181 -3.07771 -0.99213 -3.10946 1.13782 -3.10892 1.03359 -0.98611 0.99629 -1.14438 3.11910 -1.01125 3.13126 1.11156 -3.12313 1.02736 -0.99725 -1.02147 3.12901 1.10440 1.02516 -1.10754 -3.13215 3.13892 1.01077 -1.01284 -1.00051 -3.12866 1.13092 1.02559 -1.10256 -3.12617 1.03821 3.13503 -1.04911 -3.11202 -1.01521 1.08384 -1.08350 1.01332 3.11237 1.04528 -3.13948 -1.04203 -3.11149 -1.01307 1.08439 -1.08666 1.01176 3.10922 -0.00007 -0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00013 -0.00008 -0.00006 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00009 0.00003 0.00006 0.00001 0.00011 -0.00016 0.00004 0.00009 -0.00004 -0.00005 -0.00001 -0.00004 -0.00001 -0.00012 0.00004 0.00002 0.00010 -0.00002 0.00001 -0.00002 -0.00003 0.00004 0.00003 -0.00004 0.00010 -0.00009 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00007 -0.00009 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00002 -0.00001 -0.00003 0.00001 -0.00004 0.00000 -0.00003 0.00006 0.00001 0.00025 0.00028 0.00026 0.00008 0.00010 0.00009 -0.00097 -0.00105 -0.00112 -0.00078 -0.00086 -0.00093 0.00105 0.00098 0.00086 0.00079 0.00013 0.00019 0.00082 0.00088 0.00029 0.00035 0.00037 -0.00038 -0.00032 -0.00030 0.00012 0.00007 0.00014 0.00001 -0.00004 0.00003 0.00009 0.00004 0.00012 0.00023 0.00021 0.00025 0.00039 0.00037 0.00042 0.00035 0.00033 0.00038 0.00011 0.00009 0.00012 0.00012 0.00010 0.00013 0.00011 0.00010 0.00013 0.00041 0.00039 0.00043 0.00037 0.00035 0.00039 0.00037 0.00034 0.00039 -0.00012 -0.00012 -0.00013 -0.00011 -0.00011 -0.00011 -0.00015 -0.00015 -0.00015 0.00018 0.00016 0.00014 0.00016 0.00015 0.00013 0.00015 0.00014 0.00012 -0.00001 0.00003 0.00002 0.00011 -0.00002 0.00004 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00006 0.00001 0.00005 -0.00003 -0.00014 0.00016 -0.00002 0.00005 0.00006 -0.00002 -0.00005 -0.00002 -0.00001 0.00000 -0.00006 0.00001 0.00001 0.00006 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00005 -0.00004 0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00009 -0.00009 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00006 0.00001 0.00000 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-0.00002 -0.00003 0.00000 0.00001 0.00014 0.00002 -0.00007 -0.00005 -0.00006 -0.00002 -0.00012 -0.00002 0.00003 0.00011 0.00004 0.00000 -0.00005 -0.00001 0.00004 0.00003 -0.00001 0.00014 -0.00013 0.00004 -0.00002 -0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00004 0.00003 0.00003 0.00000 -0.00002 0.00010 -0.00002 -0.00008 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00005 -0.00001 -0.00001 -0.00003 0.00007 -0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00092 0.00095 0.00097 0.00033 0.00036 0.00038 -0.00175 -0.00183 -0.00185 -0.00112 -0.00120 -0.00122 0.00114 0.00112 0.00052 0.00049 0.00049 0.00052 0.00127 0.00130 -0.00024 -0.00021 -0.00017 -0.00100 -0.00098 -0.00094 0.00012 0.00010 0.00015 -0.00002 -0.00004 0.00001 0.00012 0.00010 0.00015 0.00059 0.00062 0.00067 0.00075 0.00078 0.00083 0.00063 0.00066 0.00071 0.00015 0.00013 0.00016 0.00012 0.00010 0.00013 0.00014 0.00012 0.00015 0.00053 0.00052 0.00055 0.00045 0.00044 0.00047 0.00041 0.00040 0.00043 -0.00022 -0.00022 -0.00022 -0.00021 -0.00021 -0.00021 -0.00023 -0.00024 -0.00023 0.00023 0.00022 0.00021 0.00021 0.00020 0.00018 0.00020 0.00019 0.00017 2.41062 2.79529 2.78550 2.64722 2.64560 2.76849 1.92345 2.92244 2.08567 2.09579 2.93073 2.09762 2.09186 2.92042 2.09131 2.09796 2.92100 2.09544 2.09417 2.91757 2.09763 2.09547 2.91737 2.09648 2.09740 2.09008 2.08938 2.09115 2.09050 2.08869 2.09014 2.08217 2.09214 2.09186 2.06236 2.05373 2.16701 2.10820 2.10347 2.06944 1.98092 1.87800 1.89066 1.90363 1.92111 1.88694 1.99300 1.92492 1.87925 1.92346 1.89630 1.83979 1.95689 1.88963 1.91926 1.91685 1.91062 1.86841 1.96424 1.91997 1.89695 1.91459 1.91349 1.85109 1.96811 1.91152 1.90309 1.91108 1.91045 1.85621 1.96674 1.90741 1.91168 1.91055 1.91074 1.85327 2.12839 2.12319 2.03161 1.93448 1.94604 1.93887 1.88202 1.87827 1.88144 1.93793 1.94531 1.93661 1.88183 1.87765 1.88177 1.87007 1.94870 1.94888 1.89519 1.89983 1.89977 1.49715 -2.67809 -0.64199 -1.63038 0.47757 2.51367 1.67311 -2.43304 -0.43411 -1.48353 0.69350 2.69244 0.04384 -3.10013 -3.08277 0.05644 0.01944 -3.11978 -3.05206 0.09191 0.01295 -2.06007 2.09172 3.08579 1.01277 -1.11862 -3.11424 1.05160 -0.98425 1.07550 -1.04185 -3.07770 -0.99201 -3.10937 1.13797 -3.10833 1.03420 -0.98544 0.99704 -1.14361 3.11993 -1.01062 3.13192 1.11227 -3.12298 1.02748 -0.99710 -1.02135 3.12911 1.10453 1.02530 -1.10742 -3.13200 3.13945 1.01129 -1.01228 -1.00006 -3.12822 1.13139 1.02600 -1.10216 -3.12574 1.03800 3.13480 -1.04933 -3.11223 -1.01542 1.08363 -1.08373 1.01308 3.11213 1.04551 -3.13926 -1.04181 -3.11128 -1.01287 1.08457 -1.08647 1.01195 3.10939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000008 0.004275 0.001208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.834292e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 11 11 11 12 12 12 13 13 13 10 4 5 10 10 13 32 6 14 15 7 16 17 8 18 19 9 20 21 11 22 23 12 24 25 26 27 28 29 30 31 33 34 35 1.2757 1.4792 1.474 1.4008 1.4 1.465 1.0178 1.5465 1.1037 1.109 1.5509 1.11 1.107 1.5454 1.1067 1.1102 1.5458 1.1088 1.1082 1.5439 1.11 1.1089 1.5438 1.1094 1.1099 1.106 1.1056 1.1066 1.1062 1.1053 1.106 1.1018 1.1071 1.107 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 10 10 13 2 2 2 6 6 14 2 2 2 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 11 11 22 7 7 7 12 12 24 1 1 2 8 8 8 26 26 27 9 9 9 29 29 30 3 3 3 33 33 34 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 10 10 13 32 32 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 2 3 3 26 27 28 27 28 28 29 30 31 30 31 31 33 34 35 34 35 35 118.1727 117.6678 124.1536 120.7921 120.5217 118.5702 113.4974 107.5933 108.3257 109.0734 110.0746 108.1172 114.1919 110.2969 107.6742 110.2046 108.6438 105.4098 112.1211 108.2704 109.9665 109.8248 109.4692 107.0529 112.5343 110.0137 108.6847 109.6993 109.6373 106.0596 112.7623 109.5227 109.0392 109.4972 109.461 106.3542 112.686 109.2888 109.5293 109.4645 109.4773 106.1858 121.9418 121.6511 116.407 110.8376 111.5 111.0876 107.832 107.6177 107.7993 111.0343 111.4583 110.9569 107.8218 107.5821 107.8195 107.1432 111.6545 111.6621 108.5891 108.8517 108.8494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 5 5 5 10 10 10 4 4 4 10 10 10 4 4 5 5 13 13 32 32 10 10 10 32 32 32 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 10 10 10 10 10 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 14 15 6 14 15 7 16 17 7 16 17 1 3 1 3 1 2 1 2 33 34 35 33 34 35 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 85.7276 -153.4973 -36.8386 -93.4328 27.3423 144.001 95.9625 -139.298 -24.7662 -84.936 39.8034 154.3353 2.4467 -177.6885 -176.659 3.2059 1.0856 -178.7798 -174.9431 5.1916 0.7557 -118.0212 119.857 176.8604 58.0835 -64.0383 -178.4397 60.2463 -56.4023 61.6227 -59.6913 -176.34 -56.8451 -178.1591 65.1923 -178.1281 59.2201 -56.5 57.0834 -65.5684 178.7114 -57.9402 179.408 63.6879 -178.9421 58.8632 -57.1385 -58.526 179.2793 63.2776 58.7373 -63.4574 -179.459 179.8467 57.9128 -58.0313 -57.3249 -179.2589 64.797 58.7618 -63.1721 -179.1162 59.4853 179.6237 -60.1096 -178.3057 -58.1672 62.0995 -62.0797 58.0587 178.3254 59.8901 -179.8791 -59.7037 -178.2753 -58.0444 62.131 -62.2612 57.9696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:11,12,13,8,9,6,7,4,5,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,13.1/rA:35O1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6;s7;s1s2s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304250 0.000000 2.313259 2.423256 0.000000 2.736140 1.490172 3.764230 0.000000 3.643894 1.486942 2.878925 2.532423 0.000000 3.318003 2.523087 4.428784 1.537151 3.219031 0.000000 4.513657 2.475342 3.425036 3.528174 1.539137 4.555949 0.000000 4.468690 3.868946 5.891135 2.530603 4.563152 1.533648 5.759658 0.000000 5.897260 3.837988 4.495629 4.826112 2.533115 5.614717 1.533549 6.787001 0.000000 1.225248 1.417528 1.421969 2.471664 2.540064 3.228588 3.379178 4.602741 4.708246 0.000000 5.468001 5.052792 6.827434 3.892544 5.587648 2.531009 6.921922 1.526942 7.795083 5.650454 0.000000 6.950313 5.005261 5.484857 5.976527 3.894422 6.946925 2.530331 8.046207 1.526583 5.792985 9.150370 0.000000 2.750517 3.747356 1.482836 4.937131 4.357802 5.561545 4.765315 6.951260 5.798465 2.467163 7.832072 6.618157 0.000000 2.408938 2.117864 4.000095 1.117766 3.442779 2.184148 4.247816 2.804348 5.668334 2.598568 4.211866 6.689029 4.916269 0.000000 3.745473 2.114111 4.525135 1.110809 2.693218 2.198434 3.364741 2.761693 4.559952 3.352805 4.194284 5.590758 5.774647 1.793742 0.000000 3.839704 2.154113 2.604373 3.312859 1.112779 3.660275 2.197927 5.114212 2.752460 2.699975 5.921882 4.186903 4.040372 4.193372 3.676964 0.000000 4.335172 2.137308 3.905417 2.551802 1.113354 2.917206 2.183127 4.070214 2.796436 3.381588 5.001603 4.206805 5.382878 3.628552 2.444948 1.772124 0.000000 2.822940 2.791356 4.127504 2.171914 3.657960 1.110450 5.069577 2.178434 6.166843 2.986366 2.773972 7.529248 5.060285 2.497082 3.106294 3.850997 3.599932 0.000000 3.976822 2.752996 4.557484 2.188342 2.910370 1.105147 4.336886 2.177238 5.137548 3.601590 2.760923 6.560791 5.818023 3.107323 2.598442 3.185315 2.361798 1.766127 0.000000 4.276938 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3.818500 3.824335 8.385196 9.353171 2.526989 2.526952 10.507082 10.712412 9.655001 1.787134 0.000000 7.166771 5.270460 6.060551 5.830411 4.277765 6.987439 2.836146 7.825804 2.197307 6.116183 9.105967 1.106047 7.248494 6.398955 5.151336 4.816316 4.449974 7.733324 6.765181 3.154744 2.622180 7.329848 8.228465 2.546135 3.107394 9.726370 9.787972 8.979481 1.785023 1.786953 0.000000 3.245655 2.569618 1.017838 4.039236 2.468510 4.918143 2.839488 6.388544 3.780132 2.107933 7.443328 4.784560 2.146741 4.409788 4.550362 2.047306 3.525883 4.833750 4.930792 2.322881 3.694398 6.719450 6.645537 4.538474 3.508136 7.432644 8.449246 7.502968 4.527729 5.611015 5.370050 0.000000 2.305289 3.903182 2.076513 4.864538 4.796119 5.559963 5.380692 6.814077 6.628306 2.510999 7.760950 7.518434 1.101833 4.602340 5.748481 4.617816 5.739631 4.994549 6.039952 4.768995 5.861502 7.476973 6.661040 7.332538 6.490806 7.407868 8.682932 8.156476 7.130551 8.448169 7.908978 2.994968 0.000000 3.567106 4.388795 2.137514 5.618974 4.837910 6.568630 4.970939 7.911326 6.004974 3.221371 8.987520 6.635463 1.107110 5.506524 6.279396 4.564949 5.916177 6.219847 6.891646 4.098068 5.576473 8.397632 7.855012 6.899918 5.772445 8.779891 9.934999 9.274860 6.041299 7.505576 7.132685 2.540936 1.793726 0.000000 3.596179 4.385044 2.137498 5.639132 4.791155 6.195205 5.396715 7.630756 6.316491 3.232097 8.453323 7.259816 1.106967 5.701458 6.464818 4.219529 5.737175 5.650709 6.373301 4.789502 6.163534 8.258207 7.712374 7.053953 5.884912 8.106264 9.474461 8.632905 6.847455 8.032085 7.880321 2.573666 1.796559 1.800822 0.000000 0.7233378 0.3976358 0.2726576 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= 169 169 169 170 170 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 7503 NPrTT= 36924 LenC2= 6831 LenP2D= 22113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.32D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -577.831113704117 -577.821836967438 0.009276736679 -578.096518686073 -0.274681718636 -578.034526010153 0.061992675920 -578.185896276928 -0.151370266775 -578.221957487069 -0.036061210141 -578.222256643902 -0.000299156833 -578.222338664478 -0.000082020576 -578.222345295541 -0.000006631063 -578.222505736604 -0.000160441062 -578.222505807119 -0.000000070516 -578.222505899940 -0.000000092821 -578.222505971076 -0.000000071136 -578.222505980040 -0.000000008964 -578.222505980269 -0.000000000228 -578.222505980328 -0.000000000060 -578.222505980320 0.000000000008 -578.222505980 17 5.754724170725e+02 -3.025668291097e+03 1.031926694943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01474697e+00 1.01892415e+00 3.49642731e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044662819 -0.040999719 -0.021275731 0.003930115 -0.001044324 0.013147851 0.003581721 -0.005595351 -0.011467610 -0.006303292 -0.008277402 -0.007235353 0.000656185 -0.005789253 -0.007035023 0.000375927 -0.004823394 -0.001495365 0.001022897 0.005172134 0.004757492 0.000864362 -0.000234284 -0.001792630 -0.001088792 0.001068724 0.000410131 -0.038722672 0.041872586 0.017004814 0.005709881 0.000988557 -0.000218878 -0.005008653 0.004337257 0.001567000 0.005640096 -0.001162652 0.009998010 -0.002464699 0.004697833 0.006848535 0.000209361 -0.000879913 0.002101569 -0.000118393 -0.001122186 -0.002997670 -0.001338864 -0.003936165 -0.003329778 -0.000495124 0.001116192 -0.002744675 -0.001083973 0.003710615 0.000721267 -0.001166219 -0.001836914 0.001269918 0.001265267 0.000635154 0.001133554 -0.001027941 0.001438126 -0.000233422 -0.000803968 -0.000664525 0.000213212 0.001124571 0.000212673 -0.000467169 0.000173618 -0.001241192 0.000584007 0.000572132 -0.005775390 0.001781224 0.006125032 0.002762585 -0.001814827 -0.002971257 0.004199138 0.004919150 -0.002909886 -0.006000613 -0.001270229 -0.004358248 0.003947064 0.002921911 0.002383600 0.002780767 -0.005216894 -0.000254756 0.005192948 0.002749104 -0.003297300 0.006712062 0.000076714 -0.002797102 -0.000007892 -0.004180638 -0.002086441 -0.001453247 0.000570428 0.044662819 0.009321905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -578.232204491627 -578.232221067170 -0.000016575543 -578.232221028749 0.000000038421 -578.232221108133 -0.000000079384 -578.232221125935 -0.000000017802 -578.232221128369 -0.000000002434 -578.232221128453 -0.000000000084 -578.232221128487 -0.000000000033 -578.232221128 8 5.751949869264e+02 -3.011412612597e+03 1.024939884373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 402653184 MDV= 286633724 LenX= 286633724 LenY= 286603007 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.703992 -14.011361 -14.008559 -10.002560 -9.937904 -9.917319 -9.913700 -9.902517 -9.900625 -9.889208 -9.886845 -9.882255 -9.876810 -0.934755 -0.841876 -0.819303 -0.726386 -0.708212 -0.663768 -0.651953 -0.616845 -0.584016 -0.563620 -0.530638 -0.516774 -0.510948 -0.474796 -0.436707 -0.422190 -0.409389 -0.403386 -0.392018 -0.383125 -0.375358 -0.371209 -0.356632 -0.351535 -0.343207 -0.339389 -0.327725 -0.319710 -0.313507 -0.306271 -0.301807 -0.295390 -0.292558 -0.289598 -0.283343 -0.273112 -0.195645 -0.191912 -0.181467 0.025792 0.046074 0.076421 0.085157 0.091093 0.096951 0.099874 0.108182 0.114023 0.131393 0.134116 0.136304 0.147443 0.150779 0.154982 0.156117 0.159481 0.162512 0.171453 0.173109 0.179484 0.181045 0.184457 0.188013 0.190010 0.196148 0.205076 0.213125 0.220489 0.225597 0.232951 0.237144 0.249900 0.252486 0.257740 0.266217 0.269289 0.279937 0.289358 0.293087 0.301222 0.307284 0.316702 0.318845 0.334483 0.339545 0.353628 0.368026 0.371709 0.381386 0.387041 0.404205 0.421397 0.428313 0.440587 0.445965 0.456935 0.462602 0.479843 0.489729 0.505612 0.513770 0.539545 0.545654 0.596104 0.619698 0.643393 0.686889 0.714730 0.760870 0.804437 0.826117 0.829568 0.849623 0.863531 0.877472 0.905621 0.916713 0.927469 0.939537 0.964797 0.975175 0.991269 0.994542 1.017336 1.033582 1.042425 1.068534 1.073738 1.082071 1.088426 1.090092 1.107452 1.115537 1.128340 1.137987 1.146137 1.159409 1.191363 1.199694 1.204031 1.218687 1.272114 1.323242 1.369961 1.408152 1.524896 1.537851 1.731647 22.395171 22.485291 22.511147 22.560440 22.580580 22.602178 22.637736 22.650190 22.666786 22.684121 31.496066 31.531387 41.589581 29.118158 22.046697 22.046754 15.960324 15.958480 15.958418 15.958357 15.959096 15.957747 15.957710 15.959061 15.957809 15.957751 2.279997 2.137392 1.964921 1.373238 1.376590 1.448026 1.509827 1.515018 1.477464 1.542351 1.245944 1.446223 1.327738 1.351646 1.216490 1.059227 0.950380 1.112945 1.373312 1.071828 1.033419 1.148847 1.151510 1.191480 1.349965 1.189031 1.294576 1.698732 1.216759 1.366010 1.145178 1.301405 1.340632 1.094531 1.218854 1.048900 2.074648 2.213196 1.942902 2.159046 1.283455 0.983841 1.538098 0.982370 1.270591 1.246406 1.029144 1.246903 1.126799 1.198706 1.180946 1.211167 0.954269 1.145928 1.207659 1.165319 1.161052 0.888875 1.334077 1.100118 1.142203 0.984784 1.047462 1.220417 1.153171 1.333722 1.423398 1.178600 1.526587 1.416944 1.490837 1.550730 1.493921 1.505868 1.224764 1.300451 1.257245 1.732938 2.021266 1.648377 1.777377 1.311412 1.465864 1.540312 1.786960 1.750484 1.617027 1.488468 1.880468 1.883106 2.165890 2.341183 1.809183 2.324056 2.199566 2.116682 1.984759 2.554225 2.454835 1.982446 2.571463 2.739412 1.781328 2.043826 2.131169 2.233984 2.294515 2.076251 2.530603 2.666034 2.506424 2.630011 3.029520 2.945926 2.830787 3.017730 2.861933 2.811372 2.976670 3.074553 2.972956 2.904967 2.948933 2.735086 2.821697 2.500652 2.661954 2.559791 2.595504 2.655534 2.604308 2.607686 2.700640 2.705123 2.661279 2.615754 2.681361 2.647060 2.558729 2.627073 2.658205 2.902996 2.732888 3.050918 3.827368 3.512226 3.075136 5.104105 57.396531 57.412869 57.415016 57.394558 57.401380 57.406147 57.387857 57.382680 57.376776 57.377732 80.072816 80.073479 105.844646 5.751949869264D+02 PT2233.300S 2017-11-10T20:10:56.000+01:00 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 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.282038 -0.150047 -0.396060 -0.406782 -0.424572 -0.338523 -0.354231 -0.343423 -0.339398 0.265486 -0.708833 -0.704181 -0.625959 0.249071 0.200822 0.227232 0.218798 0.234858 0.183411 0.190259 0.212902 0.188460 0.204542 0.197780 0.195620 0.219959 0.218309 0.211089 0.213188 0.221209 0.217253 0.288681 0.274813 0.218163 0.222141 0.00000 -9.91732 -9.91370 -9.90252 -9.90063 -9.88921 -9.88684 -9.88225 -9.87681 -0.93475 -0.84188 -0.81930 -0.72639 -0.70821 -0.66377 -0.65195 -0.61685 -0.58402 -0.56362 -0.53064 -0.51677 -0.51095 -0.47480 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13249 0.85925 0.96693 0.85966 1.12200 1.18584 1.08093 0.35282 0.37966 0.39276 1.15913 0.83118 0.81282 0.68816 1.00838 0.94094 1.14357 0.18067 0.03636 0.33397 1.15909 0.83130 0.81506 0.70540 0.99758 0.95455 1.17259 0.20693 0.12227 0.45080 1.17433 0.81420 0.73291 0.64169 0.80464 0.92621 0.89915 0.05859 0.17202 0.15901 1.17432 0.81422 0.72993 0.65593 0.86790 0.88216 0.88319 0.10470 0.18435 0.14474 1.17431 0.81424 0.72768 0.60036 0.85817 0.91941 0.87656 0.04511 0.18712 0.13220 1.17432 0.81423 0.72662 0.60296 0.87217 0.89558 0.88499 0.08366 0.15977 0.13706 1.17430 0.81431 0.72399 0.60807 0.85879 0.90712 0.88528 0.05916 0.16843 0.13856 1.17430 0.81431 0.72398 0.60583 0.87415 0.89243 0.88473 0.08297 0.13773 0.14003 1.17448 0.81448 0.78930 0.13072 0.84185 0.85581 0.79901 0.06861 0.09002 0.14327 1.17426 0.81436 0.72498 0.68566 0.88755 0.91817 0.89322 0.17424 0.23708 0.18745 1.17426 0.81437 0.72483 0.68645 0.88717 0.91418 0.89911 0.17315 0.22164 0.19548 1.17424 0.81445 0.73096 0.69494 0.96923 0.76944 0.94985 0.21658 0.08361 0.20646 0.50857 0.23870 0.51590 0.29081 0.51497 0.27505 0.51465 0.26338 0.51147 0.25973 0.51392 0.31041 0.51357 0.28406 0.51237 0.28156 0.51419 0.29926 0.51341 0.28314 0.51361 0.28995 0.51384 0.29585 0.51062 0.27241 0.51140 0.27376 0.51109 0.28157 0.51064 0.27785 0.51108 0.27055 0.51062 0.27511 0.49993 0.19676 0.50206 0.21732 0.51238 0.27218 0.51248 0.27062 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.332339 -0.135182 -0.415569 -0.382759 -0.441422 -0.335145 -0.351362 -0.337999 -0.330475 0.292457 -0.696982 -0.690647 -0.609751 0.252724 0.193284 0.209977 0.221964 0.228799 0.175667 0.202368 0.206069 0.186557 0.203451 0.196443 0.190318 0.216969 0.214845 0.207333 0.211509 0.218369 0.214270 0.303303 0.280614 0.215446 0.216897 0.00000 -1.15509314e+00 1.13527219e+00 6.61344223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9360 2.8856 1.6810 4.4466 -78.2538 -84.8957 -83.9846 6.6737 -1.4875 -4.1618 4.1242 -2.5177 -1.6066 6.6737 -1.4875 -4.1618 -7.3047 -19.2908 -5.4215 -21.5675 -12.0216 -0.4680 -1.2796 -4.1171 8.6513 -2.6574 -3568.3838 -1805.2532 -272.3507 32.9990 -66.6939 77.5982 -29.5092 -38.9090 -8.0268 -891.3737 -645.6273 -356.2469 -5.9587 -8.3733 11.3190 0 -578.2322211 5.674E-9 1.574E-5 3.0662618,-1.871818,-1.1944438,4.9616973,-1.1059202,-3.0941691 C01 [X(C10H22N2O1)] -1.1550931 1.1352722 0.6613442 @ -0.000055902 0.000023214 0.000036842 -0.000000756 0.000036851 0.000050217 -0.000000813 -0.000008443 0.000011048 -0.000028566 -0.000013227 -0.000011061 -0.000003422 0.000011970 -0.000010010 0.000016549 -0.000001555 -0.000009541 0.000001693 0.000026199 0.000012280 -0.000002865 -0.000010565 0.000011945 0.000002957 -0.000002632 -0.000017733 0.000056464 -0.000078501 -0.000048831 -0.000004148 -0.000002508 -0.000008317 0.000007137 -0.000002979 -0.000003006 0.000008848 -0.000000478 0.000011568 0.000004274 0.000005448 -0.000000449 0.000005021 0.000002653 -0.000000760 0.000001624 -0.000002825 -0.000008523 0.000009757 -0.000007992 0.000000918 -0.000004211 -0.000000111 0.000001354 -0.000003910 0.000003263 0.000004719 -0.000001736 -0.000006988 0.000003196 0.000000675 0.000003862 -0.000007413 0.000000163 -0.000000748 -0.000001978 0.000001309 -0.000005795 -0.000002884 0.000003687 0.000000305 -0.000005299 -0.000000709 0.000005059 0.000001132 -0.000000232 -0.000007685 0.000004566 0.000004446 -0.000003013 -0.000003805 0.000000935 0.000002552 0.000004499 -0.000001710 -0.000001402 -0.000005299 0.000000424 0.000008287 -0.000004288 0.000001776 0.000004078 -0.000011528 -0.000005311 0.000018029 -0.000005963 -0.000004566 -0.000003355 0.000003605 -0.000005612 0.000002996 0.000003263 -0.000003268 0.000006037 0.000005537 164.11979999999994 AuxInfo=1/0/N:11,12,13,8,9,6,7,4,5,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,13.1/rA:35O1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6;s7;s1s2s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000210426 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:11,12,13,8,9,6,7,4,5,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,13.1/rA:35O1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6;s7;s1s2s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-886.inp" -scrdir="/scratch/" chk=000210426-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000103 0.000022 0.027272 0.007684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.508926e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.0455167341 174 400 174 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:11,12,13,8,9,6,7,4,5,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,13.1/rA:35O1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6;s7;s1s2s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341050 0.000000 2.337063 2.380457 0.000000 2.772407 1.479229 3.730574 0.000000 3.704779 1.474043 2.852018 2.533739 0.000000 3.489416 2.530588 4.583530 1.546479 3.349513 0.000000 4.530177 2.539999 3.427606 3.459707 1.550865 4.601620 0.000000 4.596474 3.893792 6.015098 2.565145 4.693918 1.545442 5.759198 0.000000 5.980903 3.902750 4.591533 4.772175 2.575263 5.693746 1.545757 6.813866 0.000000 1.275720 1.400784 1.400001 2.464678 2.540360 3.362028 3.382649 4.707577 4.771591 0.000000 5.670396 5.102528 7.066118 3.947699 5.794907 2.572636 7.009949 1.543924 7.933135 5.831209 0.000000 7.013571 5.110753 5.597274 5.909445 3.955322 6.996118 2.571670 8.007748 1.543816 5.863310 9.220960 0.000000 2.824766 3.742243 1.465013 4.955576 4.314187 5.723365 4.784299 7.101180 5.881525 2.491225 8.077252 6.746480 0.000000 2.359080 2.095995 3.895964 1.103691 3.396477 2.173764 4.120147 2.813158 5.557164 2.528819 4.238655 6.552083 4.903115 0.000000 3.741160 2.109431 4.427975 1.109035 2.641413 2.190651 3.197339 2.792699 4.383953 3.301997 4.243205 5.391212 5.738622 1.791464 0.000000 3.977136 2.130765 2.620857 3.373936 1.110036 3.918116 2.196928 5.378886 2.809098 2.751744 6.299629 4.253160 3.980412 4.202396 3.669571 0.000000 4.402345 2.094979 3.873164 2.570554 1.106956 3.025524 2.174433 4.222643 2.790063 3.376707 5.210650 4.228278 5.326153 3.618108 2.446107 1.763675 0.000000 3.048731 2.774163 4.340284 2.165510 3.781633 1.106681 5.146521 2.184769 6.295336 3.157782 2.811398 7.641143 5.277227 2.483334 3.090167 4.119947 3.671638 0.000000 4.199032 2.772992 4.793795 2.190117 3.100623 1.110178 4.448676 2.182793 5.287301 3.786174 2.808922 6.685322 6.029539 3.094529 2.565248 3.528174 2.500688 1.782648 0.000000 4.308139 2.807649 2.927372 3.926010 2.193582 5.190345 1.108840 6.407095 2.185043 3.189134 7.701762 2.799657 4.105402 4.363565 3.846590 2.574154 3.096585 5.572829 5.183234 0.000000 4.695995 2.766150 4.085711 3.242833 2.175869 4.521254 1.108178 5.441472 2.183749 3.734511 6.801881 2.809701 5.421872 3.794786 2.692022 3.100731 2.516450 5.216576 4.507435 1.771283 0.000000 5.247870 4.173037 6.470610 2.800113 4.743230 2.183359 5.600399 1.110011 6.536669 5.198447 2.181698 7.625986 7.670519 3.164608 2.568884 5.555811 4.132050 3.099763 2.537536 6.357516 5.132014 0.000000 4.382602 4.170710 6.140075 2.778353 5.209279 2.176246 6.165590 1.108868 7.371147 4.758724 2.180378 8.472413 7.093279 2.571103 3.090443 5.944067 4.923865 2.531990 3.094213 6.676160 5.761908 1.776195 0.000000 6.427677 4.170252 5.281124 4.784153 2.799597 5.498226 2.180163 6.487547 1.109410 5.257309 7.504420 2.180733 6.653462 5.687992 4.264600 3.120514 2.556262 6.217256 4.947808 3.098101 2.533569 6.099185 7.162072 0.000000 6.148597 4.193802 4.442204 5.268759 2.804500 6.052629 2.183632 7.310670 1.109891 4.882154 8.319660 2.181256 5.630031 6.082885 5.073091 2.580837 3.117047 6.509999 5.558753 2.549636 3.099563 7.156911 7.913246 1.774576 0.000000 5.449749 5.268867 6.955101 4.264341 6.095767 2.833930 7.419258 2.195867 8.414369 5.758449 1.106016 9.758053 7.811144 4.438448 4.801497 6.469324 5.647601 2.621268 3.167962 8.006703 7.319781 3.106719 2.543775 8.081762 8.698690 0.000000 6.529437 6.034091 8.054209 4.763600 6.741341 3.536765 7.860520 2.203955 8.777723 6.772037 1.105647 9.995785 9.052630 4.931696 4.924000 7.318508 6.125433 3.826019 3.825814 8.570034 7.540778 2.529486 2.527677 8.302103 9.239301 1.787365 0.000000 6.174284 5.274896 7.253838 4.283005 5.704529 2.842889 6.958649 2.199457 7.694066 6.132616 1.106578 9.033380 8.345039 4.812869 4.486547 6.116087 4.972399 3.178221 2.626707 7.746186 6.837132 2.549051 3.108077 7.155474 8.016856 1.785678 1.787447 0.000000 6.915933 5.289489 5.340977 6.236682 4.281700 7.434719 2.838875 8.525027 2.198432 5.794985 9.793384 1.106239 6.316169 6.754238 5.842159 4.484606 4.797096 7.972606 7.227613 2.614026 3.174838 8.236362 8.893933 3.107729 2.548679 10.248521 10.599792 9.684908 0.000000 8.012685 6.041889 6.491105 6.836632 4.772477 7.810645 3.535503 8.809855 2.203057 6.825851 9.941147 1.105281 7.617280 7.549002 6.293971 4.936304 4.913674 8.472588 7.384420 3.818499 3.824335 8.385195 9.353171 2.526989 2.526952 10.507082 10.712412 9.655001 1.787134 0.000000 7.166771 5.270461 6.060552 5.830411 4.277765 6.987439 2.836146 7.825804 2.197307 6.116183 9.105968 1.106047 7.248495 6.398955 5.151336 4.816317 4.449974 7.733324 6.765181 3.154744 2.622180 7.329848 8.228465 2.546135 3.107394 9.726370 9.787972 8.979482 1.785023 1.786952 0.000000 3.245655 2.569619 1.017839 4.039236 2.468510 4.918143 2.839487 6.388544 3.780132 2.107933 7.443328 4.784560 2.146742 4.409788 4.550362 2.047305 3.525882 4.833751 4.930793 2.322881 3.694398 6.719449 6.645538 4.538474 3.508136 7.432644 8.449246 7.502968 4.527729 5.611014 5.370050 0.000000 2.305289 3.903181 2.076513 4.864538 4.796119 5.559963 5.380692 6.814077 6.628306 2.510999 7.760949 7.518434 1.101833 4.602340 5.748480 4.617816 5.739630 4.994548 6.039952 4.768995 5.861502 7.476972 6.661039 7.332538 6.490806 7.407867 8.682932 8.156475 7.130552 8.448168 7.908979 2.994968 0.000000 3.567107 4.388795 2.137514 5.618974 4.837911 6.568630 4.970938 7.911326 6.004974 3.221371 8.987521 6.635463 1.107110 5.506524 6.279396 4.564949 5.916177 6.219848 6.891646 4.098068 5.576473 8.397631 7.855013 6.899918 5.772445 8.779891 9.934999 9.274860 6.041299 7.505576 7.132685 2.540936 1.793727 0.000000 3.596179 4.385043 2.137497 5.639132 4.791155 6.195205 5.396715 7.630756 6.316491 3.232097 8.453323 7.259816 1.106967 5.701459 6.464818 4.219529 5.737175 5.650709 6.373301 4.789502 6.163534 8.258206 7.712374 7.053952 5.884912 8.106264 9.474461 8.632905 6.847455 8.032086 7.880321 2.573666 1.796559 1.800823 0.000000 C10H22N2O 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 0 164.11979999999994 AuxInfo=1/0/N:11,12,13,8,9,6,7,4,5,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:10.3,13.1/rA:35O1NNCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6;s7;s1s2s3;s8;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7233378 0.3976358 0.2726576 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= 7503 NPrTT= 36924 LenC2= 6831 LenP2D= 22113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.32D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -577.847009106554 -577.781039669104 0.065969437450 -578.084582716654 -0.303543047550 -578.039022041662 0.045560674992 -578.182949077762 -0.143927036100 -578.231293568598 -0.048344490837 -578.232095487502 -0.000801918904 -578.232175694576 -0.000080207074 -578.232177807234 -0.000002112658 -578.232203884399 -0.000026077165 -578.232203960984 -0.000000076585 -578.232204053762 -0.000000092779 -578.232204134667 -0.000000080904 -578.232204146225 -0.000000011558 -578.232204146702 -0.000000000477 -578.232204146772 -0.000000000070 -578.232204146770 0.000000000002 -578.232204147 17 5.751950557208e+02 -3.011412765026e+03 1.024939988424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 402653184 MDV= 286633428 LenX= 286633428 LenY= 286602711 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597675. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.34D+02 6.04D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 4.30D+01 2.34D+00. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 7.72D-02 3.12D-02. 105 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 1.76D-05 4.02D-04. 41 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 8.89D-10 2.23D-06. 3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 2.85D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 464 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.542 3.976 136.606 5.499 0.006 101.273 205.052 -1.281 212.625 21.710 -6.374 170.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1540.300S 2017-11-10T20:17:29.000+01:00 -18.70399 -14.01136 -14.00855 -10.00255 -9.93790 -9.91732 -9.91370 -9.90252 -9.90063 -9.88921 -9.88684 -9.88225 -9.87681 -0.93475 -0.84187 -0.81930 -0.72639 -0.70821 -0.66377 -0.65195 -0.61684 -0.58402 -0.56362 -0.53064 -0.51677 -0.51095 -0.47480 -0.43671 -0.42219 -0.40939 -0.40339 -0.39202 -0.38312 -0.37536 -0.37121 -0.35663 -0.35154 -0.34321 -0.33939 -0.32772 -0.31971 -0.31351 -0.30627 -0.30181 -0.29539 -0.29256 -0.28960 -0.28334 -0.27311 -0.19564 -0.19191 -0.18146 0.02579 0.04607 0.07642 0.08515 0.09110 0.09695 0.09987 0.10818 0.11403 0.13139 0.13412 0.13630 0.14745 0.15078 0.15498 0.15612 0.15948 0.16251 0.17146 0.17311 0.17949 0.18105 0.18446 0.18801 0.19001 0.19614 0.20508 0.21313 0.22049 0.22560 0.23295 0.23714 0.24990 0.25249 0.25774 0.26622 0.26930 0.27994 0.28936 0.29309 0.30123 0.30729 0.31671 0.31885 0.33449 0.33955 0.35363 0.36803 0.37172 0.38138 0.38705 0.40420 0.42140 0.42832 0.44060 0.44597 0.45696 0.46261 0.47984 0.48973 0.50561 0.51378 0.53955 0.54567 0.59611 0.61971 0.64339 0.68688 0.71473 0.76088 0.80444 0.82611 0.82957 0.84962 0.86353 0.87748 0.90562 0.91671 0.92747 0.93954 0.96480 0.97518 0.99127 0.99455 1.01734 1.03358 1.04243 1.06853 1.07373 1.08207 1.08843 1.09009 1.10745 1.11554 1.12834 1.13799 1.14614 1.15941 1.19136 1.19970 1.20403 1.21869 1.27212 1.32324 1.36997 1.40817 1.52490 1.53785 1.73166 22.39517 22.48529 22.51115 22.56044 22.58058 22.60218 22.63773 22.65019 22.66678 22.68412 31.49607 31.53139 41.58958 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.332371 -0.135216 -0.415558 -0.382651 -0.441508 -0.335199 -0.351324 -0.337962 -0.330493 0.292538 -0.697011 -0.690645 -0.609782 0.252694 0.193272 0.209987 0.221981 0.228803 0.175684 0.202365 0.206065 0.186549 0.203449 0.196450 0.190324 0.216974 0.214845 0.207340 0.211509 0.218367 0.214270 0.303290 0.280612 0.215450 0.216903 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.332371 -0.135216 -0.112268 0.063315 -0.009540 0.069289 0.057107 0.052036 0.056280 0.292538 -0.057852 -0.046500 0.103183 0.00000 1.17250234e+00 -1.11001020e+00 6.73454931e-01 1.46541791e+02 3.97571853e+00 1.36605611e+02 5.49851065e+00 6.10388752e-03 1.01272769e+02 -14.8368 -7.4383 -0.0003 -0.0001 0.0004 4.8028 20.2522 36.9980 45.1211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1855 36.9469 44.9767 63.1782 70.9878 79.0556 107.9889 110.2965 121.9165 147.6026 153.3809 213.6179 226.3491 232.9491 244.3353 268.0790 319.7191 368.2538 392.4714 395.2311 435.5369 455.5160 586.6023 621.1662 709.0076 733.6341 735.3261 784.8975 791.8327 815.1932 897.4590 900.0074 921.4664 922.8542 978.7573 1004.8363 1028.3446 1067.6555 1072.7107 1102.8034 1110.0590 1112.6104 1114.2669 1127.4294 1130.0512 1190.4379 1203.6008 1220.4956 1246.7268 1260.0180 1266.1177 1276.0170 1285.7259 1290.7978 1306.6863 1336.9697 1344.5208 1353.3408 1366.9758 1382.6722 1388.4554 1391.8200 1415.0789 1446.3749 1463.2996 1467.4681 1470.0778 1475.0272 1476.0928 1477.0516 1477.8711 1487.1971 1487.8574 1489.7826 1499.6659 1520.1243 1603.7013 2957.9969 2961.6085 2961.9673 2965.6732 2968.7023 2973.2875 2975.0830 2977.6201 2978.1833 3002.2300 3009.6924 3018.9700 3038.8061 3040.3584 3045.2100 3067.9677 3071.8945 3072.1620 3074.9433 3075.0792 3104.6031 3589.4709 3.4756 2.9425 3.1804 2.4916 1.6285 1.7003 2.2410 1.3765 2.2673 3.1066 3.1244 2.4517 1.2818 1.1698 2.3892 3.6244 3.6345 2.5454 2.8627 2.8587 2.1846 1.5757 3.9358 3.8075 10.4792 1.0736 1.0864 1.1939 1.1974 3.7431 1.7591 1.7236 1.3664 1.2193 2.7551 4.0495 3.4630 2.5251 2.4956 1.6213 2.2697 2.3686 2.2791 1.2923 1.6048 2.1213 2.0136 1.6490 1.8251 1.2960 1.2784 1.3056 1.0798 1.0870 1.3483 1.4019 1.4873 1.4814 1.3465 1.6313 1.2150 1.2126 1.2016 1.0929 1.3225 1.0714 1.0714 1.0594 1.0594 1.0525 1.0530 1.0776 1.0823 1.0465 1.0964 1.5895 5.5585 1.0635 1.0595 1.0594 1.0359 1.0629 1.0368 1.0392 1.0624 1.0625 1.0978 1.0961 1.0978 1.1026 1.0977 1.1037 1.0999 1.0995 1.1005 1.1007 1.0995 1.0964 1.0766 0.0008 0.0024 0.0038 0.0059 0.0048 0.0063 0.0154 0.0099 0.0199 0.0399 0.0433 0.0659 0.0387 0.0374 0.0840 0.1535 0.2189 0.2034 0.2598 0.2631 0.2442 0.1926 0.7979 0.8656 3.1037 0.3405 0.3461 0.4334 0.4423 1.4655 0.8348 0.8226 0.6836 0.6118 1.5550 2.4090 2.1576 1.6958 1.6920 1.1617 1.6479 1.7275 1.6672 0.9678 1.2074 1.7712 1.7187 1.4472 1.6714 1.2123 1.2074 1.2524 1.0517 1.0671 1.3564 1.4764 1.5841 1.5985 1.4824 1.8374 1.3801 1.3840 1.4177 1.3470 1.6684 1.3594 1.3643 1.3580 1.3600 1.3528 1.3551 1.4043 1.4117 1.3685 1.4528 2.1640 8.4228 5.4825 5.4753 5.4760 5.3682 5.5190 5.4001 5.4192 5.5499 5.5525 5.8298 5.8499 5.8949 5.9987 5.9781 6.0301 6.0996 6.1133 6.1197 6.1320 6.1257 6.2264 8.1728 0.2533 1.7188 1.2927 8.1547 0.6502 0.4751 0.1914 0.6603 1.5336 3.5125 0.0924 0.6173 0.1566 0.0488 1.1470 0.2665 12.8924 11.4038 7.6620 9.4369 20.9713 96.2257 2.6293 1.3428 16.8102 4.7431 14.9641 0.2056 0.3788 8.1152 4.9137 13.8201 5.9884 3.5451 0.8350 5.6400 2.4357 0.3229 1.2980 27.4360 10.8574 22.8797 8.2510 1.6839 23.3059 21.1594 12.2673 111.0961 14.3364 3.0612 1.2320 56.8130 5.9759 5.3133 27.6818 2.7132 1.1292 18.2056 7.2222 23.7194 9.8180 8.7676 42.4021 17.4220 169.6224 1.0320 4.4763 8.0085 2.3548 8.1406 19.6762 0.7874 23.2063 12.8802 22.1739 211.5036 266.0649 7.7264 37.3516 12.7428 112.8928 37.8859 41.4647 24.6323 24.2326 95.8911 7.0434 10.5669 2.0038 47.7829 17.5711 54.4835 29.7764 88.8507 30.7205 88.4534 42.5325 1.2402 6.6635 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 -0.11 0.02 0.02 -0.09 0.00 -0.04 -0.06 0.01 0.01 -0.10 0.01 0.04 -0.07 -0.01 -0.03 0.04 -0.01 0.06 -0.01 -0.01 -0.05 0.07 0.01 0.12 0.04 -0.02 -0.03 -0.09 0.01 -0.11 0.27 -0.02 0.15 0.12 -0.02 -0.08 -0.05 0.02 0.06 -0.17 -0.06 -0.01 -0.15 0.12 0.02 -0.07 -0.01 0.07 -0.09 -0.03 0.03 0.09 -0.09 -0.08 0.08 0.05 0.01 0.02 -0.02 0.08 -0.03 -0.01 -0.12 0.01 0.12 0.03 0.01 -0.06 0.17 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