Gaussian 09 GINC-KIMIK2132 CBGUSER 000039810 EM64L-G09RevD.01 7-May-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 291.62179999999984 0 1 AuxInfo=1/0/N:19,20,14,15,12,13,17,18,9,7,8,21,10,11,16,6,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClOOOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s6;s6;s7;s2;s3s10;s8;s8;s10;s11;s4s5s9;s12;s13;s14;s15s19;s1s17s18;s7;s7;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10359.inp" -scrdir="/scratch/" chk=000039810.chk nprocshared=8 mem=31GB #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 000039810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 21 6 10 6 11 16 34 16 7 8 9 22 23 12 13 16 24 25 11 14 15 17 26 18 27 19 28 20 29 21 30 21 31 20 32 33 1.721 1.4544 1.3607 1.4543 1.3606 1.3556 0.981 1.2245 1.5333 1.527 1.5227 1.0985 1.0986 1.3927 1.3931 1.5085 1.095 1.0952 1.3741 1.3794 1.3793 1.3948 1.0863 1.3949 1.0862 1.3968 1.084 1.3967 1.084 1.3949 1.087 1.3949 1.087 1.406 1.0865 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 16 2 2 2 3 3 7 6 6 6 9 9 22 6 6 12 7 7 7 16 16 24 2 2 11 3 3 10 8 8 17 8 8 18 10 10 19 11 11 20 4 4 5 12 12 21 13 13 21 14 14 20 15 15 19 1 1 17 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 10 11 34 3 7 8 7 8 8 9 22 23 22 23 23 12 13 13 16 24 25 24 25 25 11 14 14 10 15 15 17 26 26 18 27 27 19 28 28 20 29 29 5 9 9 21 30 30 21 31 31 20 32 32 19 33 33 17 18 18 102.0179 102.0278 111.9253 111.4582 107.5996 110.2294 107.6171 110.2219 109.6303 112.6728 109.9964 109.8186 108.6874 108.6408 106.8424 119.863 119.8555 120.2815 111.8717 110.8474 110.4986 107.0286 107.175 109.2759 112.2323 125.9782 121.7894 112.2319 125.9765 121.7915 119.8625 121.5412 118.5924 119.86 121.5366 118.5997 117.6219 121.5295 120.8486 117.6251 121.5284 120.8465 123.284 112.9062 123.7974 120.0032 119.2067 120.7899 119.9949 119.2123 120.7926 120.5845 119.8126 119.6029 120.5876 119.8152 119.5972 120.0081 119.9941 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 11 11 11 6 6 34 34 2 2 2 3 3 3 8 8 8 2 2 3 3 7 7 6 6 6 22 22 22 23 23 23 6 6 13 13 6 6 12 12 7 7 24 24 25 25 2 2 14 14 2 2 11 11 3 3 10 10 8 8 26 26 8 8 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 10 10 6 6 6 11 11 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 3 7 8 11 14 2 7 8 10 15 5 9 9 22 23 9 22 23 9 22 23 12 13 12 13 12 13 16 24 25 16 24 25 16 24 25 17 26 17 26 18 27 18 27 4 5 4 5 4 5 3 15 3 15 19 28 19 28 20 29 20 29 21 30 21 30 21 31 21 31 20 32 20 32 19 33 19 33 1 18 1 18 1 17 1 17 15 33 15 33 -1.7523 -119.5175 120.9767 1.0652 -179.0848 1.753 119.5077 -120.9803 -1.067 179.0694 -0.4762 -179.2398 59.52 -179.0447 -61.7295 -60.7053 60.73 178.0452 179.4067 -59.158 58.1572 -151.729 28.3166 -28.2778 151.7678 90.0051 -89.9494 -179.6929 -60.3171 60.981 58.131 177.5067 -61.1951 -57.7751 61.6007 -177.1012 -179.9466 -0.6753 0.0077 179.2789 179.9561 0.6694 0.0018 -179.2849 -176.1725 5.0713 62.2258 -116.5305 -54.9055 126.3383 0.0012 179.8713 -179.8561 0.0141 -179.8881 0.1071 -0.0514 179.9438 179.8828 -0.1004 0.0314 -179.9519 -0.0155 179.8342 -179.3082 0.5416 -0.0034 -179.8419 179.3041 -0.5343 0.0436 -179.9832 -179.9516 0.0216 -0.0381 179.9964 179.9453 -0.0202 179.9841 0.0139 0.1367 -179.8334 -179.9746 -0.0044 -0.1387 179.8315 0.0007 179.9663 -179.9726 -0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62607 LenC2= 10619 LenP2D= 34177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.53D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00326 0.00409 0.00479 0.00748 0.01487 0.02056 0.02087 0.02090 0.02154 0.02156 0.02157 0.02160 0.02162 0.02171 0.02175 0.02196 0.02202 0.02240 0.02256 0.02256 0.02272 0.02347 0.02359 0.03534 0.03762 0.04647 0.04834 0.05348 0.05398 0.08451 0.08594 0.09400 0.10493 0.12227 0.13144 0.15073 0.15267 0.15993 0.15997 0.16000 0.16000 0.16000 0.16004 0.16023 0.16035 0.18775 0.21585 0.21895 0.22000 0.22000 0.22042 0.22678 0.23383 0.24424 0.24818 0.24869 0.24959 0.25000 0.25229 0.26863 0.29377 0.30345 0.30468 0.31647 0.33839 0.33849 0.34106 0.34256 0.34352 0.35158 0.35183 0.35210 0.35242 0.35248 0.35298 0.35518 0.35688 0.36636 0.41183 0.42322 0.42534 0.43081 0.43498 0.46174 0.46476 0.46564 0.46769 0.47511 0.48120 0.49421 0.49497 0.51161 0.51790 0.52693 0.91866 RFO step: Lambda=-2.83611752D-08. 1 2 3 0.00149531 0.00000250 0.00000000 0.00000205 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.44614 2.84768 2.67968 2.84783 2.67960 2.65092 1.88194 2.36418 2.89098 2.88437 2.90461 2.08790 2.08772 2.67453 2.67457 2.86022 2.08988 2.08886 2.66768 2.63892 2.63896 2.66825 2.06808 2.66818 2.06807 2.69017 2.06575 2.69016 2.06575 2.66122 2.06664 2.66127 2.06665 2.67264 2.06880 2.06880 1.84035 1.84034 1.90542 1.83813 1.90462 1.91258 1.90441 1.91278 1.98550 1.96786 1.88767 1.88909 1.93075 1.92996 1.85426 2.09656 2.09619 2.08920 1.95159 1.93305 1.93657 1.89164 1.89496 1.85263 1.92532 2.22747 2.12969 1.92532 2.22759 2.12956 2.10227 2.08740 2.09330 2.10229 2.08745 2.09323 2.03685 2.11983 2.12651 2.03689 2.11983 2.12647 2.12830 1.93589 2.21900 2.07221 2.10893 2.10204 2.07220 2.10894 2.10204 2.11666 2.07800 2.08852 2.11670 2.07798 2.08851 2.07749 2.07751 2.12818 -0.29819 -2.34062 1.75793 0.19119 -2.99064 0.29819 2.34077 -1.75778 -0.19118 2.99068 0.00256 -3.13729 0.99939 3.13999 -1.14121 -1.00056 1.14004 -3.14116 3.14096 -1.00163 1.00035 -2.60064 0.59464 -0.59172 2.60357 1.54535 -1.54255 -3.13124 -1.01945 1.03344 1.03566 -3.13574 -1.08284 -1.01369 1.09810 -3.13219 -3.09077 0.07294 -0.00265 -3.12213 3.09077 -0.07290 0.00264 3.12216 -3.11321 0.03023 1.03432 -2.10542 -0.97084 2.17260 0.00000 3.10398 -3.10400 -0.00002 -3.10212 0.04060 -0.00504 3.13769 3.10212 -0.04054 0.00507 -3.13759 0.00406 -3.13517 3.12346 -0.01577 -0.00404 3.13523 -3.12349 0.01578 0.00501 -3.13364 -3.13772 0.00682 -0.00501 3.13364 3.13765 -0.00688 3.14048 -0.00561 -0.00347 3.13363 -3.14049 0.00560 0.00342 -3.13368 -0.00001 -3.13864 3.13862 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00008 -0.00006 -0.00001 0.00000 0.00003 0.00002 -0.00010 0.00000 0.00004 0.00008 -0.00006 -0.00006 -0.00002 0.00000 -0.00002 0.00000 0.00008 -0.00001 0.00008 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00007 0.00001 0.00001 -0.00016 -0.00016 -0.00007 -0.00001 -0.00002 0.00005 -0.00002 0.00004 -0.00003 -0.00004 0.00004 -0.00004 0.00002 0.00003 0.00000 0.00000 0.00003 -0.00004 0.00004 0.00007 -0.00011 0.00013 -0.00004 -0.00008 -0.00008 0.00005 0.00003 -0.00009 0.00004 0.00003 0.00002 -0.00006 0.00003 0.00002 -0.00006 0.00004 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00003 0.00006 -0.00003 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00004 -0.00134 -0.00130 -0.00128 0.00084 0.00066 0.00134 0.00130 0.00127 -0.00084 -0.00066 -0.00020 -0.00013 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00032 -0.00006 -0.00029 -0.00002 -0.00030 -0.00004 -0.00059 -0.00036 -0.00048 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-0.00047 0.00010 0.00010 0.00008 0.00011 0.00011 0.00009 0.00012 0.00012 0.00010 -0.00045 -0.00047 -0.00035 -0.00037 -0.00041 -0.00042 -0.00145 -0.00097 -0.00113 -0.00147 -0.00099 -0.00115 -0.00156 -0.00107 -0.00123 0.00000 0.00007 0.00002 0.00009 0.00000 -0.00006 -0.00002 -0.00008 -0.00356 -0.00369 -0.00402 -0.00416 -0.00392 -0.00405 0.00001 -0.00016 0.00017 0.00000 0.00014 0.00016 -0.00006 -0.00004 -0.00014 -0.00018 0.00005 0.00002 0.00001 0.00003 -0.00006 -0.00004 -0.00001 -0.00004 0.00005 0.00002 0.00005 0.00004 0.00003 0.00002 -0.00006 -0.00005 -0.00003 -0.00001 0.00002 -0.00004 0.00000 -0.00006 -0.00002 0.00004 0.00001 0.00007 0.00001 -0.00001 0.00001 0.00000 3.44610 2.84756 2.67992 2.84771 2.67985 2.65086 1.88195 2.36427 2.89099 2.88440 2.90457 2.08789 2.08773 2.67456 2.67459 2.86012 2.08985 2.08894 2.66772 2.63886 2.63889 2.66823 2.06809 2.66817 2.06808 2.69025 2.06575 2.69025 2.06575 2.66124 2.06664 2.66128 2.06665 2.67258 2.06880 2.06880 1.84017 1.84017 1.90536 1.83816 1.90458 1.91266 1.90437 1.91284 1.98543 1.96779 1.88772 1.88900 1.93075 1.93007 1.85426 2.09653 2.09623 2.08918 1.95164 1.93326 1.93635 1.89188 1.89480 1.85250 1.92525 2.22750 2.12971 1.92525 2.22762 2.12961 2.10228 2.08735 2.09334 2.10230 2.08739 2.09328 2.03680 2.11990 2.12649 2.03683 2.11990 2.12645 2.12826 1.93596 2.21896 2.07221 2.10896 2.10201 2.07221 2.10897 2.10200 2.11669 2.07795 2.08855 2.11672 2.07793 2.08853 2.07749 2.07752 2.12817 -0.29945 -2.34183 1.75678 0.19197 -2.99003 0.29946 2.34198 -1.75665 -0.19197 2.99007 0.00222 -3.13776 0.99949 3.14008 -1.14113 -1.00044 1.14015 -3.14107 3.14108 -1.00152 1.00045 -2.60110 0.59417 -0.59207 2.60320 1.54495 -1.54297 -3.13270 -1.02042 1.03231 1.03418 -3.13673 -1.08399 -1.01525 1.09703 -3.13342 -3.09077 0.07301 -0.00263 -3.12204 3.09077 -0.07296 0.00262 3.12209 -3.11677 0.02654 1.03030 -2.10957 -0.97476 2.16855 0.00001 3.10383 -3.10383 -0.00002 -3.10198 0.04076 -0.00509 3.13765 3.10197 -0.04071 0.00512 -3.13757 0.00407 -3.13514 3.12340 -0.01581 -0.00405 3.13519 -3.12344 0.01580 0.00506 -3.13360 -3.13769 0.00684 -0.00507 3.13360 3.13762 -0.00690 3.14050 -0.00565 -0.00347 3.13356 -3.14051 0.00564 0.00343 -3.13361 0.00000 -3.13865 3.13864 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.012703 0.001496 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.676053e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 21 6 10 6 11 16 34 16 7 8 9 22 23 12 13 16 24 25 11 14 15 17 26 18 27 19 28 20 29 21 30 21 31 20 32 33 1.8236 1.5069 1.418 1.507 1.418 1.4028 0.9959 1.2511 1.5298 1.5263 1.5371 1.1049 1.1048 1.4153 1.4153 1.5136 1.1059 1.1054 1.4117 1.3965 1.3965 1.412 1.0944 1.4119 1.0944 1.4236 1.0932 1.4236 1.0932 1.4083 1.0936 1.4083 1.0936 1.4143 1.0948 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 16 2 2 2 3 3 7 6 6 6 9 9 22 6 6 12 7 7 7 16 16 24 2 2 11 3 3 10 8 8 17 8 8 18 10 10 19 11 11 20 4 4 5 12 12 21 13 13 21 14 14 20 15 15 19 1 1 17 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 10 11 34 3 7 8 7 8 8 9 22 23 22 23 23 12 13 13 16 24 25 24 25 25 11 14 14 10 15 15 17 26 26 18 27 27 19 28 28 20 29 29 5 9 9 21 30 30 21 31 31 20 32 32 19 33 33 17 18 18 105.4442 105.4438 109.1726 105.3171 109.1266 109.5826 109.1145 109.5944 113.7608 112.7503 108.1554 108.2371 110.6236 110.5783 106.2411 120.1241 120.1026 119.7022 111.8178 110.7556 110.9575 108.3827 108.5732 106.1478 110.3127 127.6246 122.0221 110.3128 127.6318 122.0147 120.4514 119.599 119.9375 120.4523 119.6022 119.9334 116.7031 121.457 121.8399 116.7051 121.4571 121.8377 121.9426 110.9181 127.1393 118.7288 120.8328 120.4383 118.7285 120.8335 120.4379 121.2758 119.0606 119.6634 121.278 119.0593 119.6625 119.0312 119.0324 121.9359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 10 10 10 6 6 11 11 11 6 6 34 34 2 2 2 3 3 3 8 8 8 2 2 3 3 7 7 6 6 6 22 22 22 23 23 23 6 6 13 13 6 6 12 12 7 7 24 24 25 25 2 2 14 14 2 2 11 11 3 3 10 10 8 8 26 26 8 8 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 6 6 6 10 10 6 6 6 11 11 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 16 16 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 3 7 8 11 14 2 7 8 10 15 5 9 9 22 23 9 22 23 9 22 23 12 13 12 13 12 13 16 24 25 16 24 25 16 24 25 17 26 17 26 18 27 18 27 4 5 4 5 4 5 3 15 3 15 19 28 19 28 20 29 20 29 21 30 21 30 21 31 21 31 20 32 20 32 19 33 19 33 1 18 1 18 1 17 1 17 15 33 15 -17.085 -134.1074 100.7219 10.9541 -171.3512 17.0853 134.116 -100.7136 -10.9539 171.3535 0.1467 -179.7536 57.2609 179.9081 -65.3868 -57.3277 65.3195 -179.9753 179.9635 -57.3893 57.3159 -149.0059 34.0704 -33.9028 149.1735 88.5421 -88.3815 -179.4071 -58.4104 59.2118 59.3387 -179.6646 -62.0424 -58.0802 62.9164 -179.4613 -177.088 4.1792 -0.152 -178.8847 177.0881 -4.1766 0.1514 178.8867 -178.374 1.7321 59.2625 -120.6314 -55.6251 124.481 0.0002 177.8452 -177.8463 -0.0013 -177.7385 2.3264 -0.2886 179.7763 177.7382 -2.3227 0.2903 -179.7705 0.2325 -179.6318 178.961 -0.9034 -0.2315 179.6352 -178.9625 0.9042 0.287 -179.5442 -179.7781 0.3907 -0.2873 179.5445 179.7739 -0.3944 179.9364 -0.3213 -0.1987 179.5436 -179.9369 0.3208 0.1959 -179.5465 -0.0003 -179.831 179.8299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 291.62179999999984 AuxInfo=1/0/N:19,20,14,15,12,13,17,18,9,7,8,21,10,11,16,6,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClOOOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s6;s6;s7;s2;s3s10;s8;s8;s10;s11;s4s5s9;s12;s13;s14;s15s19;s1s17s18;s7;s7;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.677977 0.000000 6.677880 2.403741 0.000000 10.364551 5.156028 5.133666 0.000000 8.744820 4.871205 4.923829 2.271394 0.000000 6.033826 1.454439 1.454305 4.930010 4.311517 0.000000 6.705505 2.411469 2.411632 3.722288 2.787195 1.533348 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0.51591 0.22978 0.51589 0.22974 0.51912 0.24586 0.51909 0.24593 0.47728 0.14011 -2.6003 -0.6395 0.0869 2.6792 -128.9024 -129.3695 -117.4791 -2.4627 0.0760 0.5912 -3.6521 -4.1192 7.7712 -2.4627 0.0760 0.5912 -191.0308 -18.8477 -0.3160 -117.3822 25.9045 -0.9005 -30.4619 -7.9745 3.6367 -0.9069 -7121.5392 -3052.6704 -651.4273 -114.8744 3.4046 -156.6038 17.0846 1.0087 -0.7880 -1310.7056 -1148.7474 -591.3552 -0.1464 -6.0686 33.9603 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 0 291.62179999999984 AuxInfo=1/0/N:19,20,14,15,12,13,17,18,9,7,8,21,10,11,16,6,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClOOOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s6;s6;s7;s2;s3s10;s8;s8;s10;s11;s4s5s9;s12;s13;s14;s15s19;s1s17s18;s7;s7;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.832814 0.000000 6.833316 2.396181 0.000000 10.595383 5.181650 5.171543 0.000000 9.032310 5.016899 5.043351 2.321655 0.000000 6.154980 1.506925 1.507006 4.956294 4.393383 0.000000 6.871599 2.474262 2.474141 3.765237 2.872698 1.529842 0.000000 4.629821 2.478380 2.478626 6.287987 5.299712 1.526343 2.559653 0.000000 8.385616 2.950818 2.951284 2.403097 2.478420 2.553748 1.537053 3.927397 0.000000 7.408035 1.418028 2.322345 5.822688 6.055582 2.328029 3.521291 3.226297 3.713628 0.000000 7.408297 2.322380 1.417985 5.817387 6.068501 2.328055 3.521231 3.226399 3.713840 1.411674 0.000000 4.105639 3.743125 2.854465 7.026594 5.929563 2.549731 3.392886 1.415300 4.750937 4.203858 3.770709 0.000000 4.105631 2.854734 3.743898 7.032271 5.903882 2.549477 3.391194 1.415324 4.749139 3.772203 4.205480 2.447705 0.000000 8.252994 2.525604 3.648238 6.725877 7.205789 3.694363 4.829598 4.445460 4.849945 1.396456 2.456319 5.425047 4.729798 0.000000 8.253546 3.648250 2.525660 6.716499 7.228081 3.694445 4.829564 4.445674 4.850316 2.456249 1.396475 4.728034 5.427148 2.892463 0.000000 9.252385 4.342249 4.350479 1.402806 1.251070 3.895123 2.526396 5.085997 1.513565 5.204783 5.208821 5.813534 5.805073 6.285369 6.292263 0.000000 2.793083 4.886023 4.239836 8.309375 6.998142 3.850519 4.626261 2.454045 6.066387 5.359020 5.024426 1.411978 2.832210 6.455034 5.877900 7.036375 0.000000 2.793122 4.239784 4.886778 8.314172 6.976232 3.850325 4.624985 2.454044 6.064938 5.025432 5.360374 2.832222 1.411941 5.879117 6.456968 7.029311 2.462640 0.000000 9.018314 3.762163 4.188443 7.521264 8.215540 4.668381 5.852729 5.389358 5.765806 2.400687 2.785711 6.124284 5.837158 1.423574 2.473343 7.214118 7.136349 6.889982 0.000000 9.018550 4.188405 3.762191 7.517149 8.225093 4.668394 5.852697 5.389428 5.765941 2.785617 2.400726 5.834928 6.126624 2.473321 1.423569 7.217039 6.888177 7.138430 1.414301 0.000000 1.823616 5.059743 5.060207 8.859732 7.442245 4.331514 5.106924 2.806205 6.601247 5.678808 5.679041 2.426604 2.426591 6.629896 6.630374 7.546762 1.408258 1.408284 7.458262 7.458457 0.000000 6.678422 3.424253 2.736206 4.074084 2.836696 2.148143 1.104870 2.769218 2.186231 4.335714 4.037468 3.145081 3.769077 5.703945 5.236307 2.784891 4.316515 4.792994 6.610427 6.418407 4.993305 0.000000 6.678392 2.738134 3.424785 4.082817 2.800157 2.149137 1.104773 2.769902 2.185583 4.039185 4.336819 3.771068 3.143685 5.238140 5.704983 2.774340 4.794455 4.315309 6.420083 6.611747 4.993427 1.767493 0.000000 8.752613 2.595695 3.311146 2.645242 3.164622 2.807967 2.188695 4.237095 1.105918 3.317760 3.673859 5.275735 4.848252 4.232988 4.797885 2.137684 6.574267 6.234288 5.233421 5.466530 6.955976 3.106639 2.556374 0.000000 8.758652 3.322515 2.606490 2.620076 3.185169 2.817057 2.190841 4.244820 1.105376 3.687522 3.331177 4.855757 5.282421 4.811601 4.245835 2.139749 6.241151 6.580543 5.480449 5.246857 6.962436 2.554161 3.107452 1.767733 0.000000 4.968680 4.086793 2.511639 6.788008 5.860059 2.747941 3.465702 2.175043 4.623946 4.349050 3.576447 1.094382 3.437493 5.618354 4.361210 5.667018 2.175702 3.926461 6.142455 5.620961 3.421941 3.030666 4.105640 5.276328 4.498740 0.000000 4.968636 2.512669 4.087831 6.798452 5.813934 2.747567 3.462796 2.175094 4.620708 3.579468 4.351745 3.437506 1.094376 4.365007 5.621736 5.651650 3.926443 2.175618 5.625242 6.146539 3.421900 4.102656 3.027791 4.491050 5.282577 4.338242 0.000000 8.508263 2.839322 4.497910 7.036158 7.483260 4.234777 5.251521 4.903778 5.270120 2.176773 3.450787 6.032467 4.896867 1.093150 3.985571 6.610209 6.974339 6.012828 2.205325 3.470753 6.945256 6.221699 5.454223 4.500685 5.417903 6.371269 4.312323 0.000000 8.509292 4.497968 2.839447 7.020403 7.520934 4.234952 5.251506 4.904189 5.270732 3.450742 2.176792 4.895491 6.034610 3.985571 1.093150 6.621726 6.012070 6.976489 3.470754 2.205298 6.946142 5.452258 6.222464 5.404955 4.511783 4.308794 6.374442 5.078646 0.000000 2.920881 5.855672 4.886539 9.004272 7.671850 4.732474 5.441096 3.449158 6.834769 6.217786 5.703287 2.184618 3.925772 7.311255 6.394395 7.749331 1.093618 3.449663 7.859933 7.458820 2.177073 4.972780 5.693193 7.432250 6.902470 2.518714 5.019986 7.904880 6.358016 0.000000 2.920930 4.886712 5.856609 9.012084 7.636536 4.732208 5.439181 3.449167 6.832504 5.704991 6.219771 3.925789 2.184595 6.396651 7.314085 7.738004 3.449660 1.093622 7.461894 7.863216 2.177095 5.691182 4.970735 6.895826 7.438068 5.020008 2.518618 6.359811 7.907862 4.346620 0.000000 9.797648 4.681543 5.282289 8.358865 9.161274 5.703295 6.868115 6.376498 6.724892 3.395690 3.880382 7.135388 6.695747 2.176940 3.458923 8.136188 8.078906 7.690946 1.094760 2.175152 8.312043 7.666545 7.374520 6.099100 6.463869 7.194560 6.401965 2.532191 4.370090 8.803074 8.166777 0.000000 9.798045 5.282253 4.681575 8.352323 9.176402 5.703320 6.868072 6.376612 6.725097 3.880289 3.395715 6.693440 7.137898 3.458904 2.176922 8.140763 7.689070 8.081244 2.175143 1.094761 8.312364 7.372747 7.667792 6.450139 6.111949 6.397435 7.198855 4.370100 2.532130 8.163457 8.806752 2.497889 0.000000 11.193622 6.073331 6.070414 0.995879 2.394829 5.794995 4.488951 7.046262 3.270701 6.787262 6.785718 7.744085 7.744206 7.694539 7.691781 1.969072 8.974376 8.974447 8.511431 8.510196 9.506656 4.675491 4.677287 3.555205 3.539947 7.509509 7.509756 7.963873 7.959186 9.641684 9.641796 9.338495 9.336505 0.000000 0.3135416 0.1755136 0.1254116 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= 229 230 230 230 231 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62607 LenC2= 10550 LenP2D= 33768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.50D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 229 230 231 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1376.77909064904 -1376.79239980923 -0.013309160190 -1377.07215713438 -0.279757325150 -1376.77008851607 0.302068618313 -1377.15943673759 -0.389348221528 -1377.18554624340 -0.026109505804 -1377.18804427267 -0.002498029274 -1377.18814900711 -0.000104734437 -1377.18815674242 -0.000007735310 -1377.18813136153 0.000025380890 -1377.18813096173 0.000000399800 -1377.18813191057 -0.000000948845 -1377.18813222440 -0.000000313821 -1377.18813226820 -0.000000043803 -1377.18813227285 -0.000000004649 -1377.18813227313 -0.000000000279 -1377.18813227311 0.000000000015 -1377.18813227313 -0.000000000015 -1377.18813227 18 1.373127551732e+03 -6.681465285042e+03 2.207855660603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274577. IVT= 200642 IEndB= 200642 NGot= 4160749568 MDV= 3713827932 LenX= 3713827932 LenY= 3713767955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02303322e+00 -2.51617122e-01 3.41967418e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 8 8 8 8 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 0.045711198 -0.002720032 -0.000025194 0.011476500 0.011434173 -0.012933084 0.011344787 0.011194082 0.013150286 -0.029256548 -0.010858711 0.002702009 0.025371238 0.038306291 -0.001823882 0.047451180 0.064828708 0.000508834 -0.001992076 0.008206226 -0.001229207 -0.024182996 -0.007973040 -0.000265505 -0.006441076 0.001264324 0.002964170 -0.022275674 -0.028503504 -0.021128199 -0.022186255 -0.028734243 0.020844663 0.001851315 0.002025520 0.009839419 0.001773527 0.002105451 -0.009571758 -0.002288370 -0.002561880 -0.014639479 -0.002242773 -0.002695269 0.014707780 0.009913290 -0.028062391 -0.002048448 0.004528457 0.000325584 0.011792077 0.004399347 0.000479559 -0.011763094 -0.008579163 -0.010145485 0.003947488 -0.008674924 -0.010200843 -0.004094727 -0.029220314 0.001253003 0.000008738 0.004663288 -0.000233589 0.002514642 0.004561039 0.000120493 -0.002230260 -0.004578215 -0.006120786 -0.003197814 -0.005059107 -0.006326614 0.002437947 -0.005098268 -0.001449852 0.002997157 -0.005105398 -0.001384190 -0.003039526 0.001209751 0.001224710 -0.006601320 0.001217797 0.001158553 0.006571205 0.004461159 -0.000321842 0.003550909 0.004445784 -0.000274044 -0.003552689 -0.002887974 -0.003530293 -0.003080351 -0.002853327 -0.003535392 0.003020398 -0.001457201 0.011705323 -0.000333185 0.064828708 0.014183377 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1377.21619202207 -1377.21624222727 -0.000050205200 -1377.21624230468 -0.000000077409 -1377.21624242928 -0.000000124596 -1377.21624257217 -0.000000142899 -1377.21624258464 -0.000000012462 -1377.21624258527 -0.000000000636 -1377.21624258540 -0.000000000123 -1377.21624258537 0.000000000021 -1377.21624259 9 1.371553529135e+03 -6.614761964475e+03 2.175571277046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274577. IVT= 200642 IEndB= 200642 NGot= 4160749568 MDV= 3713827932 LenX= 3713827932 LenY= 3713767955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 -100.707706 -18.815786 -18.814278 -18.814231 -18.773912 -10.045700 -10.040530 -9.976564 -9.973892 -9.973587 -9.935167 -9.929780 -9.929761 -9.927984 -9.927958 -9.924915 -9.922589 -9.920966 -9.920945 -9.915847 -9.915545 -9.186727 -7.012476 -6.998803 -6.998389 -1.031490 -1.022475 -0.947998 -0.942524 -0.819684 -0.796643 -0.772967 -0.748242 -0.707870 -0.700181 -0.691579 -0.673168 -0.646548 -0.589548 -0.581045 -0.569000 -0.558779 -0.545100 -0.537696 -0.493758 -0.484565 -0.465753 -0.460263 -0.438826 -0.436530 -0.428009 -0.422723 -0.417231 -0.409076 -0.406821 -0.398305 -0.397112 -0.378368 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 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 0.74383 1.22402 0.97460 1.01038 1.08826 0.92799 1.78215 1.80199 1.80338 0.22889 0.22791 0.22721 0.66127 0.90783 0.93195 0.56947 0.97190 0.96855 1.13241 0.85923 0.94682 0.94426 1.22310 1.06562 1.11697 0.38748 0.27244 0.34001 1.13241 0.85923 0.94682 0.94428 1.22316 1.06508 1.11743 0.38762 0.27167 0.34055 1.13238 0.85936 0.95506 0.89111 1.07680 1.09882 1.26674 0.30919 0.30819 0.51612 1.13255 0.85916 0.97788 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0.02110 0.22870 0.06794 1.17438 0.81408 0.75277 0.52662 0.91690 0.77306 0.92756 0.02094 0.22816 0.06866 1.17440 0.81420 0.75380 0.52146 0.80332 0.88833 0.91267 0.21798 0.13590 -0.00850 1.17440 0.81420 0.75381 0.52140 0.80329 0.88869 0.91234 0.21793 0.13731 -0.00987 1.17452 0.81398 0.75221 0.65045 0.75113 0.81925 0.95727 -0.04156 0.24283 -0.00922 0.50785 0.24152 0.50760 0.24028 0.50297 0.21645 0.50327 0.21618 0.51159 0.22133 0.51159 0.22136 0.51136 0.23699 0.51136 0.23703 0.51118 0.23190 0.51117 0.23189 0.51502 0.25452 0.51502 0.25453 0.47287 0.14835 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 Cl O O O O 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 -0.051598 -0.288345 -0.288258 -0.413759 -0.230032 0.080566 -0.420045 0.446572 -0.475776 0.212756 0.213543 -0.370295 -0.369869 -0.363297 -0.363490 0.170603 -0.203025 -0.203131 -0.213571 -0.213507 -0.110868 0.250639 0.252112 0.280585 0.280553 0.267081 0.267049 0.251652 0.251612 0.256920 0.256938 0.230454 0.230444 0.378788 0.00000 -9.22328811e-01 -4.20122945e-01 1.32652962e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3443 -1.0678 0.0337 2.5763 -134.4162 -128.0347 -117.4015 -0.7714 0.0820 0.2241 -7.7987 -1.4172 9.2160 -0.7714 0.0820 0.2241 -179.9951 -31.7789 -0.4578 -120.9122 30.2166 -0.5905 -24.9837 -10.7164 1.6293 -0.4568 -6904.4559 -3593.7085 -663.5790 93.5595 3.6841 37.8159 5.6326 2.0281 -3.6012 -1372.9550 -1098.0341 -685.3746 -1.9907 -1.8040 95.9757 0 -1377.2162426 6.592E-9 1.332E-5 -5.7981696,-1.0536724,6.851842,-0.5735258,0.0609693,0.1665892 C01 [X(C16H13Cl1O4)] -0.9223288 -0.4201229 0.0132653 @ 0.000023551 -0.000014687 0.000000122 0.000001580 0.000016293 -0.000018578 0.000002698 0.000017838 0.000018629 -0.000000483 0.000010251 -0.000025000 0.000006403 0.000002212 0.000013693 0.000011428 -0.000027633 0.000002205 -0.000005874 0.000003059 0.000008683 -0.000006831 0.000011725 -0.000006693 0.000017668 0.000023731 -0.000047120 -0.000010161 -0.000015699 0.000029715 -0.000013323 -0.000021850 -0.000032023 0.000003339 -0.000004474 0.000003339 0.000002112 -0.000007286 -0.000000278 0.000008488 0.000028314 -0.000006671 0.000008576 0.000029439 0.000008067 0.000010307 -0.000016183 0.000018037 0.000005077 -0.000007360 0.000003860 0.000009822 -0.000007646 -0.000000872 -0.000010954 -0.000007091 0.000018137 -0.000011124 -0.000007659 -0.000018529 -0.000045588 0.000001114 -0.000002201 0.000002136 0.000005221 -0.000003955 0.000008590 -0.000007113 -0.000004532 -0.000010712 0.000001288 0.000018555 0.000009984 0.000000121 0.000018069 -0.000000880 -0.000003375 -0.000002172 -0.000001532 -0.000002826 0.000002921 -0.000006757 -0.000001781 0.000002784 -0.000006430 -0.000001759 -0.000002914 -0.000000545 -0.000007552 -0.000002926 -0.000000665 -0.000007773 0.000002874 -0.000005783 0.000007826 -0.000003526 -0.000005772 0.000007779 0.000003469 0.000011654 0.000003535 0.000004829 291.62179999999984 AuxInfo=1/0/N:19,20,14,15,12,13,17,18,9,7,8,21,10,11,16,6,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClOOOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s6;s6;s7;s2;s3s10;s8;s8;s10;s11;s4s5s9;s12;s13;s14;s15s19;s1s17s18;s7;s7;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000039810 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H13ClO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.62179999999984 0 1 AuxInfo=1/0/N:19,20,14,15,12,13,17,18,9,7,8,21,10,11,16,6,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClOOOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s6;s6;s7;s2;s3s10;s8;s8;s10;s11;s4s5s9;s12;s13;s14;s15s19;s1s17s18;s7;s7;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11503.inp" -scrdir="/scratch/" chk=000039810-Freq.chk nprocshared=8 mem=31GB #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 000039810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 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 (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| 0.000212 0.000061 0.066087 0.018384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.728256e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1690.4209829966 244 568 244 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.62179999999984 AuxInfo=1/0/N:19,20,14,15,12,13,17,18,9,7,8,21,10,11,16,6,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClOOOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s6;s6;s7;s2;s3s10;s8;s8;s10;s11;s4s5s9;s12;s13;s14;s15s19;s1s17s18;s7;s7;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.832813 0.000000 6.833315 2.396181 0.000000 10.595382 5.181650 5.171543 0.000000 9.032310 5.016898 5.043350 2.321654 0.000000 6.154979 1.506925 1.507005 4.956294 4.393383 0.000000 6.871599 2.474262 2.474140 3.765237 2.872698 1.529842 0.000000 4.629820 2.478380 2.478626 6.287987 5.299713 1.526343 2.559653 0.000000 8.385617 2.950818 2.951284 2.403096 2.478419 2.553749 1.537054 3.927398 0.000000 7.408034 1.418029 2.322346 5.822689 6.055583 2.328030 3.521292 3.226297 3.713629 0.000000 7.408296 2.322380 1.417985 5.817387 6.068500 2.328054 3.521230 3.226399 3.713841 1.411674 0.000000 4.105638 3.743125 2.854466 7.026594 5.929563 2.549731 3.392885 1.415299 4.750938 4.203858 3.770709 0.000000 4.105631 2.854734 3.743898 7.032272 5.903882 2.549477 3.391195 1.415324 4.749140 3.772204 4.205480 2.447705 0.000000 8.252994 2.525604 3.648238 6.725877 7.205788 3.694363 4.829598 4.445461 4.849945 1.396456 2.456319 5.425047 4.729799 0.000000 8.253546 3.648250 2.525660 6.716499 7.228080 3.694444 4.829563 4.445674 4.850316 2.456249 1.396476 4.728034 5.427149 2.892463 0.000000 9.252385 4.342249 4.350478 1.402805 1.251069 3.895123 2.526397 5.085998 1.513565 5.204784 5.208821 5.813534 5.805074 6.285369 6.292263 0.000000 2.793082 4.886023 4.239836 8.309374 6.998142 3.850518 4.626261 2.454044 6.066387 5.359019 5.024425 1.411978 2.832209 6.455034 5.877899 7.036375 0.000000 2.793122 4.239784 4.886778 8.314172 6.976232 3.850325 4.624984 2.454043 6.064939 5.025431 5.360373 2.832221 1.411940 5.879117 6.456967 7.029311 2.462639 0.000000 9.018313 3.762163 4.188443 7.521264 8.215540 4.668380 5.852729 5.389358 5.765806 2.400687 2.785711 6.124284 5.837158 1.423574 2.473342 7.214118 7.136348 6.889981 0.000000 9.018550 4.188406 3.762192 7.517150 8.225093 4.668394 5.852698 5.389429 5.765942 2.785617 2.400727 5.834929 6.126625 2.473320 1.423570 7.217040 6.888178 7.138430 1.414300 0.000000 1.823616 5.059743 5.060207 8.859732 7.442245 4.331514 5.106924 2.806205 6.601248 5.678808 5.679041 2.426604 2.426590 6.629897 6.630374 7.546762 1.408258 1.408284 7.458262 7.458457 0.000000 6.678421 3.424252 2.736205 4.074083 2.836696 2.148143 1.104870 2.769218 2.186231 4.335713 4.037467 3.145081 3.769078 5.703945 5.236306 2.784891 4.316515 4.792994 6.610426 6.418407 4.993306 0.000000 6.678392 2.738134 3.424785 4.082817 2.800157 2.149138 1.104773 2.769903 2.185583 4.039185 4.336818 3.771068 3.143686 5.238140 5.704982 2.774340 4.794455 4.315309 6.420082 6.611747 4.993427 1.767492 0.000000 8.752613 2.595696 3.311146 2.645241 3.164621 2.807968 2.188695 4.237096 1.105918 3.317761 3.673859 5.275735 4.848253 4.232988 4.797885 2.137684 6.574267 6.234289 5.233421 5.466531 6.955976 3.106639 2.556374 0.000000 8.758652 3.322515 2.606489 2.620077 3.185168 2.817057 2.190841 4.244820 1.105376 3.687522 3.331177 4.855757 5.282421 4.811601 4.245835 2.139749 6.241150 6.580542 5.480449 5.246857 6.962436 2.554160 3.107451 1.767733 0.000000 4.968680 4.086792 2.511639 6.788008 5.860059 2.747940 3.465702 2.175042 4.623946 4.349049 3.576446 1.094383 3.437493 5.618353 4.361209 5.667018 2.175702 3.926460 6.142454 5.620961 3.421941 3.030666 4.105640 5.276328 4.498740 0.000000 4.968636 2.512669 4.087831 6.798453 5.813934 2.747567 3.462796 2.175094 4.620709 3.579469 4.351745 3.437506 1.094375 4.365007 5.621736 5.651651 3.926442 2.175618 5.625242 6.146540 3.421900 4.102657 3.027791 4.491051 5.282577 4.338242 0.000000 8.508263 2.839323 4.497911 7.036159 7.483260 4.234778 5.251522 4.903779 5.270121 2.176773 3.450787 6.032468 4.896868 1.093150 3.985570 6.610210 6.974339 6.012829 2.205324 3.470753 6.945257 6.221699 5.454224 4.500686 5.417903 6.371269 4.312324 0.000000 8.509291 4.497968 2.839448 7.020404 7.520933 4.234951 5.251505 4.904189 5.270732 3.450742 2.176792 4.895492 6.034610 3.985571 1.093150 6.621726 6.012069 6.976488 3.470754 2.205298 6.946142 5.452257 6.222464 5.404955 4.511783 4.308793 6.374442 5.078646 0.000000 2.920880 5.855672 4.886539 9.004272 7.671850 4.732474 5.441096 3.449157 6.834770 6.217786 5.703286 2.184619 3.925772 7.311255 6.394395 7.749332 1.093618 3.449662 7.859933 7.458821 2.177073 4.972781 5.693193 7.432251 6.902470 2.518714 5.019985 7.904881 6.358016 0.000000 2.920930 4.886712 5.856609 9.012084 7.636536 4.732209 5.439181 3.449167 6.832505 5.704991 6.219771 3.925789 2.184595 6.396652 7.314085 7.738005 3.449660 1.093623 7.461894 7.863217 2.177095 5.691182 4.970736 6.895827 7.438068 5.020008 2.518617 6.359812 7.907862 4.346620 0.000000 9.797649 4.681543 5.282290 8.358865 9.161273 5.703295 6.868115 6.376499 6.724892 3.395690 3.880382 7.135389 6.695748 2.176940 3.458923 8.136188 8.078906 7.690946 1.094761 2.175152 8.312043 7.666544 7.374520 6.099101 6.463869 7.194560 6.401966 2.532190 4.370090 8.803075 8.166778 0.000000 9.798045 5.282253 4.681576 8.352324 9.176401 5.703320 6.868072 6.376612 6.725097 3.880288 3.395716 6.693441 7.137898 3.458903 2.176923 8.140763 7.689069 8.081243 2.175143 1.094760 8.312364 7.372747 7.667792 6.450139 6.111949 6.397435 7.198855 4.370100 2.532130 8.163457 8.806752 2.497889 0.000000 11.193621 6.073331 6.070414 0.995878 2.394829 5.794995 4.488952 7.046262 3.270700 6.787263 6.785718 7.744085 7.744206 7.694539 7.691781 1.969072 8.974375 8.974447 8.511431 8.510196 9.506656 4.675491 4.677286 3.555205 3.539946 7.509509 7.509756 7.963873 7.959186 9.641684 9.641796 9.338495 9.336505 0.000000 C16H13ClO4 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 0 291.62179999999984 AuxInfo=1/0/N:19,20,14,15,12,13,17,18,9,7,8,21,10,11,16,6,1,4,5,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:34ClOOOO1CCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s2s3;s6;s6;s7;s2;s3s10;s8;s8;s10;s11;s4s5s9;s12;s13;s14;s15s19;s1s17s18;s7;s7;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3135416 0.1755136 0.1254116 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= 12246 NPrTT= 62607 LenC2= 10550 LenP2D= 33768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.50D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 229 230 231 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1376.83930306290 -1376.82115573154 0.018147331362 -1377.09190193640 -0.270746204857 -1376.72132125903 0.370580677368 -1377.17303053210 -0.451709273068 -1377.21242623983 -0.039395707728 -1377.21611397332 -0.003687733492 -1377.21627868675 -0.000164713433 -1377.21629169662 -0.000013009870 -1377.21629518663 -0.000003490006 -1377.21619922957 0.000095957059 -1377.21619995686 -0.000000727295 -1377.21619972096 0.000000235900 -1377.21620020221 -0.000000481251 -1377.21620020921 -0.000000006999 -1377.21620020966 -0.000000000443 -1377.21620020981 -0.000000000159 -1377.21620020982 -0.000000000007 -1377.21620020984 -0.000000000021 -1377.21620021 19 1.371553845012e+03 -6.614762980894e+03 2.175571952676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274977. IVT= 201042 IEndB= 201042 NGot= 4160749568 MDV= 3713827532 LenX= 3713827532 LenY= 3713767555 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084130. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.40D+02 1.07D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.09D+02 3.10D+00. 102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 5.66D-01 1.26D-01. 102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 7.38D-04 4.01D-03. 88 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.74D-07 3.94D-05. 17 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.98D-11 5.72D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 4.23D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 516 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.580 -28.536 186.086 0.206 -0.268 161.115 351.437 -66.405 315.640 0.855 -1.244 364.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2209S Sun May 7 16:11:32 2017 -100.70771 -18.81577 -18.81425 -18.81421 -18.77390 -10.04568 -10.04053 -9.97657 -9.97388 -9.97357 -9.93517 -9.92978 -9.92976 -9.92798 -9.92796 -9.92490 -9.92258 -9.92097 -9.92095 -9.91585 -9.91555 -9.18673 -7.01248 -6.99881 -6.99839 -1.03148 -1.02246 -0.94799 -0.94251 -0.81969 -0.79664 -0.77297 -0.74824 -0.70787 -0.70018 -0.69158 -0.67317 -0.64654 -0.58954 -0.58105 -0.56900 -0.55878 -0.54510 -0.53769 -0.49376 -0.48456 -0.46575 -0.46025 -0.43881 -0.43653 -0.42801 -0.42271 -0.41723 -0.40906 -0.40682 -0.39830 -0.39712 -0.37836 -0.37168 -0.36448 -0.35568 -0.35224 -0.34365 -0.33664 -0.33545 -0.33388 -0.32571 -0.31901 -0.31303 -0.30832 -0.29498 -0.28452 -0.28218 -0.27325 -0.24803 -0.24049 -0.22932 -0.22786 -0.19408 -0.06204 -0.05887 -0.05710 -0.04447 -0.03584 -0.01926 0.02915 0.03228 0.04482 0.06084 0.08681 0.09098 0.09683 0.10059 0.10679 0.12567 0.13087 0.13325 0.13858 0.13956 0.14408 0.14438 0.14545 0.15939 0.16315 0.16908 0.17370 0.17567 0.19427 0.19693 0.21318 0.21451 0.22860 0.23039 0.24111 0.25093 0.25585 0.25895 0.26321 0.27064 0.27671 0.28551 0.29321 0.30490 0.30747 0.31614 0.32141 0.32817 0.33508 0.33868 0.34316 0.34980 0.35268 0.35546 0.36561 0.36879 0.36950 0.37837 0.38199 0.38790 0.38991 0.39698 0.40732 0.40971 0.41228 0.42146 0.43577 0.43617 0.44402 0.44901 0.45694 0.47752 0.48173 0.48271 0.50387 0.50749 0.52260 0.53817 0.54869 0.57082 0.58406 0.59366 0.60256 0.60379 0.60989 0.61186 0.62505 0.62752 0.62941 0.63960 0.67966 0.68415 0.69319 0.69630 0.71427 0.72818 0.73747 0.76060 0.77657 0.78502 0.80935 0.81292 0.84182 0.85805 0.87474 0.88666 0.89855 0.90276 0.91458 0.91731 0.93795 0.95036 0.97281 0.98294 0.99810 1.01587 1.03004 1.03957 1.05770 1.09187 1.09411 1.11163 1.12979 1.13351 1.14476 1.17456 1.18217 1.20413 1.24093 1.25399 1.26968 1.29359 1.37584 1.41023 1.45066 1.49194 1.56224 1.68499 1.79457 1.83761 5.87064 5.90149 5.90580 8.80127 22.25577 22.31301 22.39655 22.48827 22.51412 22.55462 22.55599 22.57039 22.61296 22.61505 22.64955 22.65978 22.67443 22.68642 22.75897 22.76552 41.44933 41.51910 41.57435 41.57658 217.70270 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 Cl O O O O 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 -0.051574 -0.288554 -0.288470 -0.413776 -0.230069 0.080951 -0.419851 0.446116 -0.475698 0.212589 0.213429 -0.370173 -0.369777 -0.363017 -0.363215 0.170687 -0.203055 -0.203154 -0.213550 -0.213494 -0.110874 0.250590 0.252064 0.280542 0.280507 0.267071 0.267040 0.251621 0.251579 0.256928 0.256942 0.230439 0.230432 0.378777 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 Cl O O O O C C C C C C C C C C C C C C C C -0.051574 -0.288554 -0.288470 -0.035000 -0.230069 0.080951 0.082803 0.446116 0.085351 0.212589 0.213429 -0.103102 -0.102737 -0.111396 -0.111636 0.170687 0.053873 0.053788 0.016889 0.016937 -0.110874 0.00000 -8.18208024e-01 5.97222648e-01 -1.37244968e-02 2.19580075e+02 -2.85358677e+01 1.86086403e+02 2.06374184e-01 -2.68287413e-01 1.61115023e+02 -9.1251 -3.5306 -0.0019 -0.0007 0.0005 3.7629 9.2868 18.9777 24.4892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.1254 18.8637 24.4880 36.5514 45.1169 97.3104 106.3183 107.4358 183.2978 185.9789 190.7737 216.7424 254.2228 296.4911 296.9971 333.4513 362.0024 406.3066 415.4777 429.6395 471.0673 480.3067 505.8846 518.4103 545.3741 550.4164 573.5768 598.3703 623.6813 639.6662 658.9511 680.2596 706.5477 726.3559 730.1944 742.1095 746.2723 791.6672 818.0558 833.9348 835.0725 844.7856 850.1053 870.0675 918.6353 941.1830 960.1074 963.0565 974.3908 1004.3980 1007.8297 1032.9898 1037.2729 1072.1459 1091.4651 1096.6819 1110.1648 1141.0503 1156.8485 1163.5687 1182.5277 1186.7732 1220.0934 1232.4203 1247.6591 1272.4820 1283.6617 1292.8047 1318.7196 1370.9861 1384.7174 1390.1313 1409.7358 1443.9615 1444.9760 1451.9634 1463.7033 1474.3427 1585.6210 1599.4804 1606.4867 1628.4800 1665.2006 3012.2378 3024.5574 3061.8073 3086.2540 3142.2948 3155.5107 3155.6614 3159.6014 3174.5469 3175.4902 3178.0847 3183.0255 3512.9020 4.2957 9.1853 7.2353 9.8787 5.4040 3.8789 2.4025 7.9369 6.4550 3.9051 8.9073 7.7992 3.7559 8.4245 6.6419 7.3874 5.2610 2.9304 3.0627 5.8424 6.0533 4.2593 1.8624 4.2171 4.0047 4.2395 6.0182 7.1043 7.1400 1.3470 4.8881 8.6135 4.6272 3.6347 7.3443 2.2690 1.2561 6.2805 3.1679 1.5247 1.3268 1.9433 1.8411 4.4674 1.3819 5.6104 1.3711 1.2891 1.3618 3.9039 2.0568 2.6140 2.8920 2.7404 1.9745 2.6686 1.3410 1.8555 4.5686 1.1319 1.1178 1.4611 2.4236 3.3340 1.7636 1.4212 1.1201 1.2484 2.0351 6.1710 1.9001 3.6126 5.3028 1.0812 2.4551 1.0974 3.4033 2.4116 7.9238 6.2390 7.9412 7.9952 8.0800 1.0611 1.0604 1.0987 1.1014 1.0860 1.0885 1.0886 1.0917 1.0963 1.0953 1.0975 1.0995 1.0640 0.0000 0.0019 0.0026 0.0078 0.0065 0.0216 0.0160 0.0540 0.1278 0.0796 0.1910 0.2159 0.1430 0.4363 0.3452 0.4840 0.4062 0.2850 0.3115 0.6354 0.7914 0.5789 0.2808 0.6677 0.7018 0.7568 1.1665 1.4987 1.6363 0.3247 1.2505 2.3484 1.3610 1.1298 2.3072 0.7362 0.4122 2.3191 1.2491 0.6248 0.5451 0.8171 0.7839 1.9925 0.6871 2.9282 0.7446 0.7044 0.7618 2.3204 1.2309 1.6434 1.8333 1.8560 1.3859 1.8910 0.9738 1.4233 3.6023 0.9029 0.9210 1.2124 2.1257 2.9835 1.6175 1.3559 1.0874 1.2293 2.0852 6.8340 2.1466 4.1132 6.2091 1.3283 3.0203 1.3631 4.2960 3.0885 11.7376 9.4042 12.0752 12.4924 13.2006 5.6727 5.7154 6.0687 6.1813 6.3180 6.3859 6.3873 6.4213 6.5096 6.5071 6.5309 6.5634 7.7358 0.2443 0.9510 0.2371 0.0095 0.0007 0.0295 0.4356 3.4198 3.5287 0.2782 0.1753 1.2868 3.4370 0.4592 0.0398 2.2595 0.2670 0.0001 7.9555 39.0874 1.2113 12.2591 28.7113 4.0094 62.7413 0.0368 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