Gaussian 09 GINC-KIMIK2029 CBGUSER 000090465 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,7,8,14,15,11,12,17,18,6,5,9,10,16,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;;s2;s7s10;s8s10;s1s4s9;s9;s9;s3;s14s16;s15s16;s2;s3;s6;s6;s7;s8;s11;s12;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23024.inp" -scrdir="/scratch/" chk=000090465.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090465 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 14 14 15 15 16 16 17 18 19 19 19 20 20 20 6 13 10 19 16 20 13 6 7 8 21 22 11 23 12 24 13 14 15 11 12 25 26 17 27 18 28 17 18 29 30 31 32 33 34 35 36 1.4316 1.3682 1.3611 1.4268 1.3609 1.4268 1.2381 1.5005 1.3901 1.3903 1.0971 1.097 1.3949 1.0865 1.3948 1.0866 1.4544 1.3949 1.3949 1.3949 1.3948 1.0866 1.0847 1.3949 1.087 1.3948 1.0864 1.3949 1.3948 1.0846 1.0865 1.0949 1.0954 1.0953 1.0953 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 16 6 6 7 1 1 1 5 5 21 5 5 11 5 5 12 13 13 14 2 2 11 7 7 10 8 8 10 1 1 4 9 9 17 9 9 18 3 3 17 14 14 16 15 15 16 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 19 20 7 8 8 5 21 22 21 22 22 11 23 23 12 24 24 14 15 15 11 12 12 10 25 25 10 26 26 4 9 9 17 27 27 18 28 28 17 18 18 16 29 29 16 30 30 31 32 33 32 33 33 34 35 36 35 36 36 116.8605 117.075 117.0781 119.6784 119.6535 120.6681 109.0493 109.6408 109.6354 110.3023 110.2973 107.9014 119.6661 120.9356 119.3981 119.6611 120.8759 119.4629 119.9614 120.0376 120.001 119.9574 120.044 119.9986 119.9984 119.6681 120.3336 120.0078 116.1708 123.8214 123.9934 111.5723 124.4342 119.9893 121.1319 118.8789 120.0042 122.5469 117.4489 120.0113 119.995 119.9936 120.0097 116.1708 123.8195 120.0022 119.7004 120.2974 107.178 111.5503 111.5509 106.97 106.9772 112.2617 111.5586 111.5504 107.1722 112.2713 106.9675 106.9662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 19 19 10 10 10 20 20 16 16 16 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 23 23 5 5 24 24 14 14 15 15 13 13 15 15 13 13 14 14 2 2 12 12 2 2 11 11 9 9 27 27 9 9 28 28 3 3 18 18 3 3 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 6 6 13 13 10 10 19 19 19 16 16 20 20 20 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 5 21 22 4 9 11 12 31 32 33 17 18 34 35 36 1 21 22 1 21 22 11 23 11 23 12 24 12 24 10 25 10 25 10 26 10 26 1 4 1 4 17 27 17 27 18 28 18 28 7 25 7 25 8 26 8 26 16 29 16 29 16 30 16 30 14 29 14 29 15 30 15 30 -179.997 59.1404 -59.1439 -0.0089 -179.9439 -179.9981 0.0466 179.9821 63.2036 -63.2304 0.006 -179.9082 63.207 -63.2459 179.9836 90.0005 -149.5425 -30.4467 -89.9523 30.5047 149.6004 -179.9558 -0.1049 -0.0034 179.8474 179.9632 0.0987 0.0108 -179.8537 -0.0042 179.972 -179.8573 0.1188 -0.0106 -179.9792 179.8558 -0.1128 179.9416 0.0069 -0.0952 179.9701 179.9689 -0.022 0.0057 -179.9852 -179.9586 0.0149 0.0046 179.978 -179.951 0.073 0.0043 -179.9716 179.9584 -0.0755 0.0031 179.9692 -0.0104 -179.9953 179.9807 -0.0043 -0.0101 179.9774 -179.9849 0.0026 -179.9093 0.0744 0.0049 179.9886 179.9196 -0.0678 0.0054 -179.982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 9342 LenP2D= 29709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.78D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00094 0.00704 0.01021 0.01254 0.01562 0.01787 0.01880 0.01931 0.02051 0.02115 0.02146 0.02154 0.02156 0.02157 0.02157 0.02160 0.02161 0.02162 0.02166 0.02184 0.02188 0.02196 0.02210 0.02279 0.02411 0.05105 0.05661 0.06516 0.09188 0.10051 0.10573 0.10709 0.10722 0.11966 0.12490 0.13911 0.14894 0.15861 0.15938 0.15979 0.15990 0.16000 0.16003 0.16033 0.16058 0.16109 0.16128 0.16257 0.19481 0.20308 0.21817 0.22001 0.22578 0.22795 0.23177 0.23315 0.23833 0.24608 0.24864 0.25063 0.25686 0.27019 0.28045 0.31423 0.31618 0.33162 0.33686 0.34024 0.34177 0.34204 0.34209 0.34247 0.34304 0.34695 0.34977 0.35179 0.35210 0.35216 0.35232 0.35275 0.35466 0.35899 0.38077 0.40816 0.41726 0.42278 0.42417 0.43214 0.43761 0.44386 0.45882 0.46030 0.46501 0.46579 0.46713 0.47101 0.47428 0.51314 0.54176 0.55818 0.84793 RFO step: Lambda=-3.26568272D-08. 1 2 3 0.00152409 0.00000114 0.00000000 0.00000070 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.84469 2.65064 2.65042 2.76837 2.64141 2.77226 2.37974 2.84496 2.68714 2.67099 2.08759 2.08744 2.65358 2.07171 2.67140 2.07278 2.80719 2.67797 2.68956 2.68246 2.67699 2.06753 2.06717 2.66104 2.06958 2.65021 2.06604 2.68339 2.68435 2.06697 2.06723 2.07824 2.09280 2.09280 2.09175 2.09174 2.07776 2.02163 2.05193 2.05741 2.10523 2.11206 2.06589 1.88863 1.87239 1.87487 1.95546 1.97627 1.89179 2.11303 2.08522 2.08493 2.12033 2.08474 2.07811 2.06514 2.13665 2.08140 2.01086 2.17565 2.09667 2.09031 2.12334 2.06953 2.08014 2.08734 2.11571 2.14280 1.95325 2.18714 2.11101 2.06648 2.10569 2.10030 2.07916 2.10372 2.17272 2.01036 2.10011 2.08048 2.08730 2.11540 2.09307 2.12147 2.06865 1.83447 1.94316 1.94307 1.91433 1.91460 1.91276 1.94128 1.94110 1.83314 1.91506 1.91582 1.91593 -2.76948 1.40069 -0.63008 -0.00118 3.13927 3.13732 -0.00140 -3.13601 1.07574 -1.06430 -0.00282 3.13870 1.07312 -1.06714 -3.13863 1.32237 -2.90013 -0.75390 -1.82468 0.23601 2.38223 3.13871 -0.00789 0.00243 3.13901 -3.13466 0.00896 0.00160 -3.13797 -0.00461 -3.14138 -3.14119 0.00522 -0.00337 3.13892 3.13621 -0.00469 3.13458 -0.00819 -0.00600 3.13442 -3.14051 0.00114 0.00010 -3.14143 3.14071 -0.00170 0.00014 3.14092 -3.13608 0.00084 0.00278 3.13970 3.13974 -0.00256 0.00115 -3.14115 0.00029 -3.14125 -3.14136 0.00029 -0.00077 3.14081 -3.14154 0.00004 3.14060 -0.00105 -0.00092 3.14061 -3.14036 0.00125 0.00117 -3.14041 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00004 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00014 -0.00002 -0.00007 0.00003 -0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00003 -0.00007 0.00004 0.00000 0.00002 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00008 0.00006 0.00002 0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00086 -0.00085 -0.00091 -0.00028 -0.00035 0.00023 0.00015 -0.00032 -0.00033 -0.00032 0.00020 0.00019 -0.00032 -0.00034 -0.00033 -0.00033 -0.00030 -0.00032 -0.00024 -0.00021 -0.00023 0.00012 0.00011 0.00004 0.00002 -0.00008 -0.00004 0.00001 0.00004 -0.00006 -0.00007 -0.00005 -0.00005 -0.00003 -0.00001 -0.00006 -0.00004 -0.00013 -0.00020 -0.00018 -0.00026 -0.00008 -0.00009 -0.00003 -0.00004 0.00011 0.00007 0.00005 0.00001 -0.00003 -0.00002 0.00004 0.00005 0.00008 0.00006 0.00000 -0.00002 -0.00004 -0.00005 -0.00003 -0.00004 -0.00001 0.00000 0.00003 0.00004 0.00007 0.00007 0.00008 0.00009 -0.00004 -0.00006 -0.00006 -0.00007 -0.00007 0.00005 -0.00002 0.00002 0.00005 0.00007 -0.00002 0.00014 0.00004 0.00002 -0.00002 0.00000 0.00004 0.00000 0.00011 -0.00001 0.00003 -0.00001 0.00001 0.00004 -0.00001 0.00002 0.00004 0.00008 0.00001 0.00008 0.00002 0.00006 -0.00001 0.00003 0.00002 0.00005 -0.00003 -0.00002 -0.00003 -0.00002 0.00006 0.00015 -0.00001 0.00016 -0.00001 -0.00001 0.00002 0.00007 0.00004 -0.00001 -0.00017 0.00006 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00006 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 -0.00012 0.00012 0.00016 -0.00007 -0.00010 0.00003 0.00006 -0.00009 0.00003 0.00013 -0.00016 0.00010 -0.00001 -0.00010 0.00004 -0.00022 0.00017 0.00006 -0.00008 0.00003 0.00003 -0.00003 -0.00005 -0.00006 -0.00005 0.00014 -0.00005 -0.00005 0.00007 0.00015 -0.00004 -0.00009 0.00076 0.00090 0.00087 0.00049 0.00027 0.00099 0.00124 -0.00064 -0.00057 -0.00070 0.00093 0.00091 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-0.00008 0.00000 0.00002 -0.00002 0.00006 -0.00005 -0.00001 -0.00003 -0.00011 0.00014 0.00008 -0.00001 -0.00007 0.00004 0.00009 -0.00013 0.00004 0.00016 -0.00021 0.00011 0.00001 -0.00012 0.00005 -0.00024 0.00019 0.00006 -0.00013 0.00006 0.00002 -0.00004 -0.00004 -0.00004 -0.00005 0.00014 -0.00003 -0.00005 0.00004 0.00015 -0.00003 -0.00009 -0.00010 0.00005 -0.00004 0.00021 -0.00008 0.00122 0.00139 -0.00095 -0.00090 -0.00102 0.00114 0.00110 -0.00158 -0.00172 -0.00161 -0.00158 -0.00155 -0.00164 -0.00182 -0.00179 -0.00188 -0.00026 -0.00016 -0.00002 0.00008 0.00025 0.00013 0.00002 -0.00011 -0.00004 0.00003 -0.00014 -0.00007 0.00005 -0.00029 0.00018 -0.00016 0.00004 -0.00026 0.00011 -0.00018 -0.00004 -0.00010 -0.00011 -0.00017 0.00006 0.00004 0.00014 0.00012 0.00028 0.00021 0.00011 0.00004 -0.00030 0.00005 -0.00012 0.00023 -0.00001 -0.00015 0.00005 -0.00009 -0.00004 -0.00003 -0.00002 -0.00001 0.00007 0.00021 0.00011 0.00025 -0.00004 -0.00006 -0.00008 -0.00010 2.84463 2.65066 2.65037 2.76836 2.64144 2.77231 2.37972 2.84513 2.68718 2.67102 2.08756 2.08746 2.65363 2.07171 2.67153 2.07278 2.80727 2.67796 2.68956 2.68250 2.67699 2.06756 2.06721 2.66113 2.06959 2.65030 2.06606 2.68345 2.68435 2.06700 2.06725 2.07829 2.09278 2.09280 2.09173 2.09172 2.07781 2.02164 2.05190 2.05750 2.10525 2.11203 2.06589 1.88874 1.87245 1.87486 1.95526 1.97626 1.89184 2.11299 2.08527 2.08492 2.12035 2.08473 2.07810 2.06515 2.13672 2.08132 2.01086 2.17567 2.09665 2.09037 2.12329 2.06952 2.08011 2.08723 2.11584 2.14287 1.95324 2.18707 2.11106 2.06657 2.10556 2.10034 2.07933 2.10352 2.17283 2.01037 2.09999 2.08053 2.08705 2.11560 2.09313 2.12134 2.06871 1.83449 1.94312 1.94303 1.91430 1.91455 1.91290 1.94125 1.94106 1.83318 1.91521 1.91578 1.91584 -2.76957 1.40073 -0.63012 -0.00098 3.13918 3.13853 -0.00001 -3.13697 1.07484 -1.06533 -0.00168 3.13980 1.07154 -1.06887 -3.14024 1.32079 -2.90168 -0.75555 -1.82650 0.23422 2.38035 3.13845 -0.00805 0.00241 3.13909 -3.13440 0.00908 0.00162 -3.13808 -0.00465 -3.14135 -3.14133 0.00515 -0.00331 3.13863 3.13639 -0.00485 3.13462 -0.00845 -0.00589 3.13423 -3.14055 0.00104 -0.00001 3.14158 3.14077 -0.00166 0.00027 3.14103 -3.13580 0.00105 0.00289 3.13974 3.13943 -0.00252 0.00103 -3.14092 0.00028 -3.14140 -3.14131 0.00020 -0.00081 3.14078 -3.14156 0.00003 3.14066 -0.00085 -0.00081 3.14086 -3.14040 0.00119 0.00108 -3.14051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.006184 0.001524 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.025421e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 14 14 15 15 16 16 17 18 19 19 19 20 20 20 6 13 10 19 16 20 13 6 7 8 21 22 11 23 12 24 13 14 15 11 12 25 26 17 27 18 28 17 18 29 30 31 32 33 34 35 36 1.5053 1.4027 1.4025 1.465 1.3978 1.467 1.2593 1.5055 1.422 1.4134 1.1047 1.1046 1.4042 1.0963 1.4136 1.0969 1.4855 1.4171 1.4233 1.4195 1.4166 1.0941 1.0939 1.4082 1.0952 1.4024 1.0933 1.42 1.4205 1.0938 1.0939 1.0998 1.1075 1.1075 1.1069 1.1069 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 16 6 6 7 1 1 1 5 5 21 5 5 11 5 5 12 13 13 14 2 2 11 7 7 10 8 8 10 1 1 4 9 9 17 9 9 18 3 3 17 14 14 16 15 15 16 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 19 20 7 8 8 5 21 22 21 22 22 11 23 23 12 24 24 14 15 15 11 12 12 10 25 25 10 26 26 4 9 9 17 27 27 18 28 28 17 18 18 16 29 29 16 30 30 31 32 33 32 33 33 34 35 36 35 36 36 115.8306 117.5671 117.8808 120.6206 121.0119 118.3668 108.2103 107.2798 107.422 112.0397 113.2318 108.3914 121.0676 119.4743 119.4575 121.4857 119.447 119.0671 118.3238 122.4209 119.2553 115.214 124.6555 120.1303 119.7657 121.6582 118.5756 119.1833 119.5957 121.221 122.7731 111.913 125.3139 120.9522 118.4005 120.6473 120.3383 119.1273 120.5344 124.4878 115.1849 120.3273 119.2029 119.5934 121.2037 119.9239 121.5513 118.5247 105.1073 111.3347 111.33 109.6832 109.6985 109.593 111.2273 111.2169 105.0311 109.7247 109.7681 109.7747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 19 19 10 10 10 20 20 16 16 16 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 23 23 5 5 24 24 14 14 15 15 13 13 15 15 13 13 14 14 2 2 12 12 2 2 11 11 9 9 27 27 9 9 28 28 3 3 18 18 3 3 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 6 6 13 13 10 10 19 19 19 16 16 20 20 20 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 5 21 22 4 9 11 12 31 32 33 17 18 34 35 36 1 21 22 1 21 22 11 23 11 23 12 24 12 24 10 25 10 25 10 26 10 26 1 4 1 4 17 27 17 27 18 28 18 28 7 25 7 25 8 26 8 26 16 29 16 29 16 30 16 30 14 29 14 29 15 30 15 -158.6793 80.2534 -36.1011 -0.0678 179.8667 179.755 -0.0805 -179.6803 61.6353 -60.9801 -0.1617 179.8344 61.4853 -61.1428 -179.83 75.7661 -166.1649 -43.1956 -104.5465 13.5225 136.4919 179.8349 -0.4523 0.1393 179.8521 -179.6025 0.5132 0.0918 -179.7925 -0.2643 -179.988 -179.9771 0.2992 -0.1929 179.8468 179.6918 -0.2685 179.5983 -0.4692 -0.3437 179.5888 -179.9379 0.0655 0.006 180.0093 179.9492 -0.0973 0.0077 179.9612 -179.684 0.0482 0.1595 179.8917 179.8936 -0.1468 0.0657 -179.9747 0.0166 -179.9801 -179.9869 0.0164 -0.0439 179.9549 -179.9967 0.0021 179.943 -0.0604 -0.0529 179.9437 -179.9294 0.0717 0.0669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,7,8,14,15,11,12,17,18,6,5,9,10,16,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;;s2;s7s10;s8s10;s1s4s9;s9;s9;s3;s14s16;s15s16;s2;s3;s6;s6;s7;s8;s11;s12;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.256964 0.000000 6.239670 11.232971 0.000000 2.302003 8.312837 6.386984 0.000000 2.388182 4.141468 8.394261 4.194142 0.000000 1.431641 5.641985 7.663826 2.718865 1.500517 0.000000 3.216331 3.658303 8.877609 5.023390 1.390141 2.499933 0.000000 3.215720 3.658837 8.876331 5.022940 1.390329 2.499778 2.416021 0.000000 2.334605 8.349275 4.150699 2.384236 4.709191 3.662856 5.400296 5.398927 0.000000 4.936764 1.361069 10.201742 6.956213 2.780399 4.280916 2.416058 2.415944 7.092286 0.000000 4.438186 2.386296 9.780668 6.377523 2.407880 3.781707 1.394936 2.789759 6.577217 1.394911 0.000000 4.437687 2.387203 9.779542 6.377074 2.407887 3.781496 2.789693 1.394826 6.576065 1.394756 2.415905 0.000000 1.368204 7.621450 5.605055 1.238138 3.662425 2.385709 4.463248 4.462668 1.454357 6.294333 5.749316 5.748802 0.000000 3.632979 9.740492 3.658653 2.857250 6.020763 4.844557 6.714431 6.712692 1.394889 8.474723 7.931991 7.930484 2.467219 0.000000 2.656464 7.850138 3.658260 3.620159 4.736402 4.085960 5.294538 5.293436 1.394936 6.704874 6.270405 6.269487 2.468207 2.416071 0.000000 4.915206 10.191669 1.360863 5.048351 7.129935 6.330867 7.664258 7.662575 2.789837 9.091155 8.642223 8.640750 4.244193 2.416231 2.415932 0.000000 4.748919 10.580894 2.386797 4.250204 7.111846 6.066359 7.737672 7.735773 2.415933 9.380497 8.867328 8.865659 3.746421 1.394941 2.789621 1.394945 0.000000 4.051024 8.871524 2.386498 4.796409 6.063214 5.479602 6.543702 6.542429 2.416050 7.818504 7.418302 7.417214 3.747082 2.789899 1.394819 1.394827 2.415936 0.000000 7.008939 1.426761 11.816955 9.050715 4.956985 6.418934 4.793353 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13231 0.85932 0.94684 0.87785 0.98948 1.20457 1.26371 0.13477 0.39327 0.45963 1.13221 0.85947 0.93948 0.87947 1.12757 1.20532 1.14132 0.29034 0.36480 0.29561 1.13222 0.85946 0.94069 0.87925 0.97521 1.19451 1.30193 0.11070 0.36908 0.46584 1.13248 0.85921 0.97140 0.85180 1.30715 1.06351 1.02471 0.45289 0.21226 0.38223 1.17428 0.81394 0.75306 0.36471 0.87283 0.83352 0.92618 -0.03687 0.06585 -0.26195 1.17429 0.81410 0.74306 0.67071 0.76847 0.87796 0.99306 0.03995 0.10637 0.24529 1.17437 0.81401 0.75468 0.53197 0.87046 0.81893 0.94136 0.13936 0.19846 0.13891 1.17436 0.81396 0.75249 0.55185 0.87108 0.81640 0.94305 0.15243 0.19259 0.16257 1.17423 0.81386 0.75386 0.42803 0.91709 0.92039 0.82674 -0.09001 -0.18734 0.23089 1.17439 0.81400 0.77957 0.25982 0.79174 0.80456 0.97344 0.04636 0.10886 -0.09939 1.17430 0.81409 0.74896 0.52229 0.88203 0.83719 0.93187 0.12454 0.17958 0.14552 1.17426 0.81407 0.74745 0.50836 0.88996 0.85023 0.92575 0.13431 0.21631 0.11722 1.17451 0.81383 0.80498 0.18093 0.85762 0.88967 0.74923 0.06872 0.09595 0.16476 1.17437 0.81393 0.75293 0.56895 0.92394 0.96315 0.73533 0.05868 0.18317 0.21141 1.17437 0.81397 0.75545 0.55151 0.96349 0.92485 0.73498 0.14528 0.02933 0.21964 1.17441 0.81398 0.78295 0.25266 0.86965 0.88835 0.80504 -0.11529 -0.01495 0.18622 1.17426 0.81408 0.74672 0.51569 0.95006 0.91141 0.80594 0.14017 0.02558 0.28679 1.17430 0.81408 0.74810 0.52795 0.90663 0.95287 0.79295 0.00202 0.18422 0.24762 1.17427 0.81430 0.74878 0.67906 0.93547 0.94300 0.78964 0.19622 0.18322 0.10152 1.17427 0.81430 0.74886 0.68063 0.74167 0.95312 0.97421 0.08557 0.21113 0.18201 0.51699 0.25761 0.51681 0.25776 0.51958 0.23489 0.52038 0.23864 0.51543 0.23145 0.52016 0.22870 0.51497 0.21512 0.51441 0.20332 0.51955 0.22525 0.51515 0.22953 0.51640 0.23245 0.51653 0.25926 0.51658 0.25954 0.51618 0.25670 0.51620 0.25699 0.51604 0.23149 -0.5790 -2.0446 1.4776 2.5882 -76.0514 -124.3541 -111.6260 -3.5033 9.7656 -4.4509 27.9591 -20.3436 -7.6155 -3.5033 9.7656 -4.4509 -180.9574 -27.8625 -8.2210 32.2066 -43.8452 69.4091 28.6592 6.6665 1.3396 -20.4010 -8737.2822 -1552.0935 -401.1870 -201.3473 360.5545 -3.5806 -12.5574 -45.5146 7.4862 -2058.2236 -1885.5367 -312.3489 -127.1046 30.3325 -0.8087 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,7,8,14,15,11,12,17,18,6,5,9,10,16,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;;s2;s7s10;s8s10;s1s4s9;s9;s9;s3;s14s16;s15s16;s2;s3;s6;s6;s7;s8;s11;s12;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.377265 0.000000 6.376064 11.490651 0.000000 2.337866 8.330818 6.512884 0.000000 2.439058 4.241970 8.600321 4.179291 0.000000 1.505343 5.746920 7.868843 2.756182 1.505489 0.000000 3.157966 3.681820 8.818368 4.784210 1.421971 2.543481 0.000000 3.419758 3.759272 9.382748 5.268313 1.413429 2.541051 2.435078 0.000000 2.393615 8.477284 4.224439 2.440349 4.800000 3.781186 5.243673 5.764948 0.000000 5.029321 1.402543 10.450604 6.961370 2.842779 4.348254 2.442529 2.440918 7.208607 0.000000 4.422257 2.382931 9.754388 6.182430 2.460623 3.837953 1.404215 2.818454 6.464621 1.419499 0.000000 4.625802 2.496696 10.282274 6.577793 2.466439 3.846909 2.827726 1.413645 6.908906 1.416602 2.457747 0.000000 1.402657 7.706087 5.709890 1.259304 3.700726 2.464447 4.289173 4.748951 1.485503 6.361806 5.625318 5.997287 0.000000 3.699422 9.844390 3.751246 2.894187 6.098041 4.952764 6.502932 7.106445 1.417119 8.573115 7.760427 8.287979 2.492494 0.000000 2.773837 8.102634 3.677360 3.718601 4.934156 4.278659 5.286791 5.727370 1.423256 6.942288 6.303590 6.691532 2.549396 2.450557 0.000000 5.037399 10.451480 1.397774 5.125038 7.323046 6.516082 7.595269 8.159378 2.829942 9.337398 8.616814 9.132913 4.314766 2.439362 2.443807 0.000000 4.851944 10.756839 2.493565 4.301918 7.247011 6.214819 7.578358 8.199331 2.458425 9.549815 8.747869 9.306498 3.798343 1.408164 2.837123 1.419986 0.000000 4.176264 9.174236 2.379375 4.889869 6.285747 5.681026 6.551107 7.023553 2.451301 8.102446 7.471359 7.903038 3.827078 2.824300 1.402433 1.420495 2.463975 0.000000 7.294353 1.464959 12.385841 9.313705 5.148367 6.626655 4.893515 4.301612 9.440233 2.452545 3.725814 2.889124 8.672695 10.838404 9.003940 11.376018 11.736711 10.051527 0.000000 7.449170 12.828859 1.467016 7.188425 9.763076 8.902443 9.988607 10.611260 5.137955 11.753838 10.995202 11.579188 6.585596 4.297649 4.896345 2.454328 2.890602 3.727537 13.760630 0.000000 2.115269 6.265685 8.243522 2.989642 2.176016 1.104708 3.460014 2.667794 4.179880 4.872615 4.627801 4.074745 2.869143 5.268261 4.732225 6.893896 6.541135 6.107404 6.952370 9.239919 0.000000 2.117072 6.247406 8.169796 2.409017 2.190581 1.104627 2.796704 3.377477 3.989550 4.887458 4.157494 4.581104 2.558018 4.961671 4.742696 6.789427 6.300473 6.120620 7.239369 9.087653 1.791814 0.000000 3.140012 4.547442 8.439879 4.395183 2.181273 2.749471 1.096303 3.429878 4.895814 3.434285 2.165140 3.924024 3.988397 6.031240 5.073142 7.213051 7.102080 6.296668 5.854786 9.528163 3.808188 2.653216 0.000000 3.598185 4.657682 9.463673 5.293551 2.173767 2.748846 3.431611 1.096870 5.849827 3.431540 3.915309 2.169831 4.830982 7.144546 5.865358 8.239563 8.242024 7.148052 4.956040 10.661805 2.423218 3.667740 4.339700 0.000000 5.201979 2.558922 10.126946 6.844667 3.460602 4.728431 2.186677 3.912302 7.047757 2.167424 1.094091 3.438300 6.300882 8.284436 6.851305 9.047060 9.208649 7.930072 4.020923 11.350708 5.601375 4.901203 2.517699 5.009110 0.000000 5.478069 2.789708 10.986102 7.435389 3.449345 4.713414 3.921511 2.173119 7.727808 2.193134 3.456676 1.093898 6.850062 9.112091 7.447981 9.874855 10.100586 8.614022 2.587817 12.307266 4.749584 5.501985 5.017812 2.486807 4.349106 0.000000 4.041053 10.279758 4.663628 2.551532 6.345055 5.055471 6.783336 7.408267 2.164251 8.967216 8.114735 8.659164 2.665154 1.095174 3.434832 3.439685 2.180503 3.919244 11.296590 4.972861 5.298472 4.865644 6.254075 7.413188 8.647109 9.502149 0.000000 2.410345 7.111914 4.551060 4.025884 4.204851 3.828869 4.559164 4.871498 2.176184 5.985975 5.455543 5.732258 2.768039 3.437153 1.093300 3.439674 3.930343 2.172581 7.965494 5.862509 4.325237 4.474721 4.517914 5.066895 6.046494 6.460653 4.329104 0.000000 5.821360 11.799948 2.786553 4.951313 8.221448 7.117665 8.544776 9.204079 3.443939 10.583125 9.743259 10.342116 4.660238 2.168083 3.930864 2.195927 1.093795 3.461792 12.799809 2.588362 7.405662 7.107289 8.011074 9.223215 10.179417 11.144041 2.506607 5.024033 0.000000 4.839492 9.170908 2.555814 5.863475 6.715131 6.315545 6.917158 7.322651 3.453156 8.211165 7.672484 8.053225 4.728858 3.917866 2.183814 2.167626 3.443423 1.093930 9.980394 4.020407 6.754615 6.858608 6.749362 7.473696 8.088001 8.697110 5.012935 2.530321 4.352562 0.000000 8.257362 2.048258 13.160273 10.275514 6.126735 7.622487 5.714061 5.367175 10.349610 3.328129 4.430845 3.961253 9.623441 11.741661 9.865570 12.195871 12.602673 10.860360 1.099756 14.546512 8.002845 8.185845 6.595618 6.052231 4.484580 3.681699 12.219859 8.823657 13.666551 10.733832 0.000000 7.140313 2.133793 11.931331 9.283145 5.206581 6.629149 5.129991 4.232707 9.195168 2.779630 4.099151 2.880095 8.540179 10.610069 8.640021 10.979542 11.433408 9.616798 1.107461 13.336481 6.887758 7.378129 6.130918 4.753833 4.521739 2.386108 11.142646 7.568888 12.513796 9.466315 1.804544 0.000000 7.469730 2.133737 12.915646 9.359135 5.196139 6.615803 5.120639 4.223276 9.730736 2.774927 4.093655 2.872086 8.832828 11.115473 9.421830 11.839894 12.100116 10.550428 1.107465 14.261658 6.809971 7.191207 6.122031 4.745782 4.517812 2.379079 11.490692 8.411234 13.147028 10.561900 1.804717 1.809837 0.000000 7.534850 12.927616 2.133841 7.074730 9.828840 8.944189 9.947265 10.793225 5.195142 11.850696 10.979635 11.768469 6.581092 4.226538 5.132020 2.780583 2.879288 4.100286 13.948582 1.106909 9.362415 9.002244 9.377008 10.919181 11.264346 12.566886 4.771115 6.136162 2.384383 4.520615 14.715160 13.604887 14.449439 0.000000 7.526723 13.207472 2.133704 7.070985 9.914743 8.936419 10.279366 10.723031 5.190251 12.067827 11.358684 11.775980 6.575356 4.222439 5.127407 2.778014 2.876551 4.096925 14.095014 1.106899 9.151714 9.119942 9.858502 10.669127 11.798667 12.470918 4.767240 6.131477 2.383896 4.518194 14.934590 13.657015 14.525487 1.810389 0.000000 8.363877 13.497523 2.048823 8.242591 10.625676 9.840712 10.817509 11.425387 6.113189 12.480701 11.753568 12.330491 7.582234 5.361994 5.711699 3.326558 3.961572 4.427650 14.399214 1.099502 10.186934 10.073731 10.380264 11.483616 12.076014 13.027504 6.068120 6.599766 3.682428 4.478156 15.149823 13.929870 14.950566 1.804827 1.804891 0.000000 0.7878875 0.1074048 0.0986087 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= 218 218 219 219 219 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 9207 LenP2D= 29169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.81D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 217 217 217 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.675525243772 -918.779799142826 -0.104273899054 -918.851307468224 -0.071508325398 -918.268001407871 0.583306060353 -918.938613473600 -0.670612065729 -918.987801057961 -0.049187584360 -918.989931741391 -0.002130683430 -918.990044000500 -0.000112259110 -918.990067933550 -0.000023933050 -918.990071253000 -0.000003319450 -918.990124624861 -0.000053371861 -918.990124690112 -0.000000065251 -918.990124837714 -0.000000147602 -918.990124902326 -0.000000064612 -918.990124929166 -0.000000026840 -918.990124929676 -0.000000000510 -918.990124929689 -0.000000000013 -918.990124929715 -0.000000000026 -918.990124930 18 9.159768189893e+02 -4.948810471516e+03 1.712464594125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27783054e-01 -8.04400009e-01 5.81345643e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 1 1 1 -0.002159902 -0.022575586 -0.001956775 0.018563701 -0.011554118 -0.027278061 0.001535708 -0.032706152 -0.002784588 0.002453487 0.032664875 0.002708334 -0.024279058 0.016351642 0.005109308 0.024974382 0.015356015 0.000406251 0.007885818 -0.005061617 -0.009080890 0.003844794 -0.002871636 0.003969928 0.007809883 0.002824414 -0.000057917 -0.005208180 0.002656324 0.012246254 0.002287307 -0.000693200 -0.019177505 -0.009934372 0.005475379 0.020577878 -0.010575715 -0.005876048 -0.000064160 -0.009389747 0.004109947 0.000626160 -0.002857349 -0.022316775 -0.001813784 -0.005352752 0.010377510 0.000923096 0.000772433 0.024880188 0.002151722 0.009723205 -0.013188468 -0.001338755 0.015768237 -0.011872981 0.004846463 -0.020483705 -0.007281994 -0.000045122 -0.002317864 0.004682091 0.004504164 -0.002441698 0.005401766 -0.003531281 -0.003137330 0.002665189 -0.004365839 -0.003358243 0.002230394 0.004868175 0.004494694 -0.002875089 -0.003496464 0.005619646 -0.004066078 0.001713349 0.003632222 0.005746963 0.000401055 0.005455097 0.004022537 0.000175531 -0.006075245 -0.002371337 -0.000039646 -0.001841114 -0.005674252 -0.000457801 0.003240998 -0.002003424 -0.005324342 -0.005684443 -0.001135520 0.007147861 -0.001075136 0.005124330 0.007603943 -0.001176101 0.008279793 -0.003006971 -0.000941323 0.007664361 0.004405460 0.000227661 -0.006389445 -0.000565033 0.032706152 0.009886050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.011833888954 -919.012100512908 -0.000266623954 -919.012100472550 0.000000040359 -919.012101166174 -0.000000693624 -919.012191810859 -0.000090644685 -919.012189603867 0.000002206992 -919.012192307714 -0.000002703847 -919.012192295148 0.000000012566 -919.012192326469 -0.000000031321 -919.012192327418 -0.000000000949 -919.012192327513 -0.000000000095 -919.012192327517 -0.000000000005 -919.012192328 12 9.145653371033e+02 -4.890537026363e+03 1.684332545904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 -18.803375 -18.795793 -18.794398 -18.747712 -10.017677 -9.976319 -9.968342 -9.958420 -9.953869 -9.950892 -9.918362 -9.915900 -9.914703 -9.913612 -9.912515 -9.912166 -9.910071 -9.909448 -9.909326 -9.905380 -0.992643 -0.979217 -0.971355 -0.915839 -0.785428 -0.780653 -0.713863 -0.699326 -0.686943 -0.682512 -0.658167 -0.645345 -0.612330 -0.562784 -0.557496 -0.557249 -0.526779 -0.505568 -0.486562 -0.482018 -0.463182 -0.442500 -0.435337 -0.423478 -0.421126 -0.415619 -0.406055 -0.402278 -0.400801 -0.390771 -0.383661 -0.380431 -0.374586 -0.373192 -0.357329 -0.349376 -0.339519 -0.336433 -0.328580 -0.320239 -0.312812 -0.296616 -0.285859 -0.282306 -0.281171 -0.276824 -0.248080 -0.234593 -0.230038 -0.220939 -0.203209 -0.194567 -0.073932 -0.043420 -0.040821 -0.037654 0.014950 0.036308 0.040836 0.064276 0.084315 0.086424 0.091746 0.095487 0.103450 0.110777 0.114247 0.138860 0.142211 0.148002 0.148985 0.153929 0.158209 0.161868 0.164857 0.165411 0.165887 0.167448 0.183629 0.186216 0.188842 0.197156 0.207526 0.211661 0.220828 0.224322 0.227843 0.230781 0.245542 0.261371 0.273012 0.273582 0.285312 0.287537 0.291150 0.294335 0.295486 0.296271 0.305293 0.314712 0.319388 0.324868 0.331087 0.339343 0.342478 0.351130 0.362336 0.367185 0.371476 0.375888 0.381314 0.385144 0.389733 0.394862 0.397213 0.401834 0.411985 0.414856 0.419415 0.422416 0.425871 0.434251 0.436955 0.445396 0.447353 0.465510 0.481165 0.485058 0.492127 0.504492 0.522611 0.536894 0.551964 0.575511 0.587072 0.618420 0.621405 0.633835 0.638037 0.648193 0.656587 0.670394 0.698260 0.713208 0.729719 0.740024 0.753650 0.771777 0.779676 0.782446 0.799446 0.809041 0.847275 0.857213 0.871180 0.872275 0.898827 0.903379 0.915467 0.921638 0.938926 0.969632 0.972652 0.986299 1.001632 1.021405 1.037748 1.039033 1.041131 1.046237 1.050653 1.067264 1.070112 1.087330 1.106916 1.127039 1.133047 1.159590 1.177227 1.200206 1.236151 1.286114 1.302883 1.310536 1.341009 1.373718 1.464855 1.480665 1.673077 1.769666 1.778595 1.784229 22.260648 22.302471 22.482075 22.504629 22.508708 22.518051 22.564586 22.569736 22.575087 22.593799 22.650831 22.664627 22.706429 22.716614 22.775607 22.781796 41.521697 41.546229 41.554369 41.570569 29.116392 29.116493 29.115758 29.117272 15.956296 15.957231 15.957255 15.958266 15.958331 15.957845 15.953444 15.954506 15.954460 15.954703 15.954759 15.955026 15.954598 15.954995 15.954387 15.954511 2.475106 2.544616 2.540400 2.800088 1.549687 1.546819 1.671868 1.698213 1.622611 1.612382 1.656114 1.650732 1.762744 1.706572 1.550811 1.439576 1.592098 1.515001 1.490036 1.430942 1.650635 1.289165 1.450648 1.518288 1.172865 1.162148 1.295114 1.381765 1.239470 2.114425 1.274682 1.258428 1.415649 1.379799 1.494490 1.422356 1.113214 1.366714 1.641976 1.569221 1.563237 2.103413 1.964497 1.939121 1.704753 1.659967 2.170119 1.210146 1.215726 2.374031 1.765904 1.787762 1.919651 1.398386 1.386495 1.739549 2.019255 1.918580 1.887976 2.136424 1.222976 1.237160 1.232918 1.345873 1.419386 1.834734 1.490444 1.285103 1.329600 1.625595 1.467670 1.421724 1.460149 1.184267 1.530808 1.292546 1.647108 1.426983 1.835136 1.887400 1.504769 1.963291 1.025369 1.019806 1.793407 1.111908 1.179136 1.469712 1.483023 1.317438 1.725992 1.645249 1.521276 1.754192 1.872009 1.391384 1.591398 1.427815 1.838444 1.541862 1.438282 1.688848 1.369856 1.394202 1.460374 1.664183 1.840053 2.043352 1.850295 1.924957 1.813830 1.724685 1.573872 1.920571 1.720292 1.800739 1.598367 1.739364 1.606579 2.245045 1.879383 2.187971 2.025239 2.269206 2.003425 2.103648 2.061528 1.826584 1.703113 1.617933 2.362920 2.189816 2.280346 2.171376 2.316828 3.139156 3.267665 2.426789 2.361523 2.451519 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0.40504 -0.81849 -0.10863 0.49720 -0.02525 0.02801 0.03789 -0.20304 -0.08800 0.35314 0.32048 -0.91651 -0.16682 -0.14932 0.22141 0.15655 -0.01062 0.11462 -0.21493 -0.11979 0.20418 0.15447 0.02055 0.08655 -0.16301 0.09319 0.11310 0.45743 0.19839 0.57281 -1.23430 -0.39982 -0.59411 0.18864 0.02917 -0.23375 -0.06942 0.31366 0.34803 -0.30397 -0.15564 -0.05421 0.62030 -0.20155 -0.21818 0.20594 -0.44676 0.48574 1.54314 0.37230 0.20969 1.40612 0.03003 -0.01007 -1.26120 -0.22464 -0.51402 -0.81846 -0.36899 1.02803 0.03458 -0.00361 0.12810 0.02616 0.05536 0.08244 -0.31256 -0.05401 0.02269 -0.03586 0.00476 -0.05488 -0.11340 -0.00009 0.00168 -0.00862 0.00221 -0.01387 0.00305 -0.01858 -0.02155 -0.00046 -0.04832 0.05429 -0.01849 0.00016 -0.00869 0.00069 0.00713 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13244 0.85923 0.95198 0.90604 0.97288 1.18018 1.25111 0.17510 0.39934 0.46307 1.13233 0.85936 0.94575 0.90096 1.06883 1.20982 1.14996 0.25711 0.39268 0.34849 1.13233 0.85935 0.94637 0.90006 0.96770 1.16528 1.29550 0.14668 0.37626 0.46984 1.13252 0.85917 0.97358 0.85998 1.29535 1.04617 1.03544 0.46040 0.21958 0.38984 1.17434 0.81403 0.75223 0.39032 0.86779 0.82684 0.90955 -0.04847 0.07913 -0.25535 1.17439 0.81407 0.74261 0.70207 0.74569 0.86612 0.98460 0.04621 0.11112 0.25158 1.17441 0.81403 0.75403 0.55530 0.87251 0.80719 0.92603 0.15578 0.18250 0.10928 1.17441 0.81401 0.75260 0.56387 0.86747 0.80550 0.93176 0.12468 0.21007 0.16904 1.17430 0.81394 0.74995 0.47024 0.89564 0.90672 0.82181 -0.08979 -0.18570 0.22729 1.17449 0.81403 0.77788 0.31982 0.78565 0.78747 0.94998 0.01725 0.12395 -0.07557 1.17435 0.81411 0.75025 0.54012 0.87182 0.82932 0.92642 0.09788 0.19047 0.15547 1.17431 0.81413 0.74568 0.52546 0.89089 0.84025 0.90750 0.15114 0.21003 0.09416 1.17461 0.81385 0.80392 0.23752 0.84425 0.87148 0.73477 0.06390 0.08854 0.16930 1.17441 0.81397 0.75357 0.57805 0.90784 0.95750 0.73574 0.04110 0.17364 0.21424 1.17441 0.81400 0.75516 0.56270 0.95333 0.91173 0.73728 0.14533 0.03735 0.22251 1.17451 0.81402 0.78094 0.31165 0.84148 0.87990 0.79631 -0.09071 -0.03097 0.18903 1.17431 0.81413 0.74564 0.52895 0.93906 0.89448 0.80720 0.13743 0.02228 0.28200 1.17434 0.81410 0.74932 0.54361 0.89552 0.94583 0.78827 0.01204 0.17517 0.24399 1.17435 0.81432 0.74837 0.68723 0.85727 0.94197 0.83586 0.15385 0.18765 0.13716 1.17435 0.81432 0.74875 0.68900 0.72138 0.95460 0.95913 0.08194 0.21086 0.18326 0.51436 0.26076 0.50826 0.25021 0.51503 0.24558 0.51585 0.25299 0.51140 0.23751 0.51561 0.24345 0.51034 0.22204 0.51121 0.21194 0.51508 0.24051 0.51099 0.23513 0.51295 0.24082 0.51161 0.26627 0.51164 0.26685 0.51141 0.26334 0.51141 0.26342 0.51272 0.23931 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 H H H -0.291374 -0.265291 -0.259365 -0.272039 0.489587 -0.438459 -0.351078 -0.413411 0.215598 0.325052 -0.350199 -0.353564 0.197860 -0.350058 -0.313798 0.333831 -0.345474 -0.342198 -0.538028 -0.537582 0.224886 0.241522 0.239383 0.231155 0.251098 0.240944 0.267624 0.276856 0.244404 0.253876 0.246224 0.222122 0.221507 0.225245 0.225171 0.247972 0.00000 -1.28184127e-01 -7.37234021e-01 4.91807161e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3258 -1.8739 1.2500 2.2760 -67.2056 -124.0823 -113.1756 -3.6872 14.2413 -1.6848 34.2822 -22.5944 -11.6878 -3.6872 14.2413 -1.6848 -132.8256 -24.8734 -16.7201 28.8380 -57.7583 37.3512 24.4960 8.2780 2.1286 -14.1676 -8661.5819 -1525.7615 -410.3775 -276.2156 478.0663 17.5306 -43.6140 -103.9262 -20.2970 -2149.2828 -2051.0568 -311.9547 -86.1626 -2.0844 8.9940 0 -919.0121923 7.226E-9 1.255E-5 25.4879825,-16.7983983,-8.6895842,-2.7413202,10.5880224,-1.2526006 C01 [X(C16H16O4)] -0.1281841 -0.737234 0.4918072 @ 0.000006046 0.000007144 -0.000005323 0.000019842 0.000028334 -0.000011541 -0.000000595 -0.000011982 0.000030525 -0.000011254 0.000008064 -0.000010024 0.000019508 -0.000028704 -0.000016148 -0.000033031 0.000029382 0.000015115 -0.000019927 0.000012725 -0.000006553 -0.000018308 0.000009132 0.000013930 -0.000011841 -0.000000962 -0.000007731 -0.000000797 -0.000022407 -0.000002266 0.000009796 -0.000000778 0.000009009 0.000025166 -0.000013201 -0.000015920 0.000023838 0.000000441 0.000025946 0.000021466 0.000011143 0.000003770 0.000016789 0.000021441 -0.000002613 0.000011370 -0.000008520 -0.000015758 -0.000013186 -0.000009321 0.000003879 -0.000019791 -0.000011544 -0.000007867 -0.000021934 -0.000012059 0.000017123 -0.000013762 0.000015910 -0.000021178 -0.000001132 -0.000002945 0.000001065 0.000000188 0.000001081 0.000000331 -0.000001370 -0.000001252 0.000002143 0.000003180 -0.000002267 0.000004167 0.000000535 0.000000925 -0.000006049 -0.000000060 0.000005495 0.000011076 -0.000008443 0.000002259 0.000002618 -0.000002026 -0.000012425 0.000003018 0.000007219 0.000014162 0.000004565 0.000008036 -0.000003627 0.000000104 0.000007982 -0.000007683 -0.000006130 0.000001190 0.000001731 -0.000006814 0.000005102 0.000006195 -0.000010898 0.000003029 -0.000004214 0.000001322 -0.000003673 -0.000013728 0.000006641 -0.000009151 -0.000007946 -0.000003536 256.16879999999986 AuxInfo=1/0/N:19,20,7,8,14,15,11,12,17,18,6,5,9,10,16,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;;s2;s7s10;s8s10;s1s4s9;s9;s9;s3;s14s16;s15s16;s2;s3;s6;s6;s7;s8;s11;s12;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000090465 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,7,8,14,15,11,12,17,18,6,5,9,10,16,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;;s2;s7s10;s8s10;s1s4s9;s9;s9;s3;s14s16;s15s16;s2;s3;s6;s6;s7;s8;s11;s12;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23618.inp" -scrdir="/scratch/" chk=000090465-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 000090465 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000020 0.086514 0.028842 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.091328e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1372.6269914677 232 544 232 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,7,8,14,15,11,12,17,18,6,5,9,10,16,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;;s2;s7s10;s8s10;s1s4s9;s9;s9;s3;s14s16;s15s16;s2;s3;s6;s6;s7;s8;s11;s12;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.377265 0.000000 6.376064 11.490650 0.000000 2.337865 8.330818 6.512884 0.000000 2.439058 4.241970 8.600321 4.179291 0.000000 1.505342 5.746920 7.868843 2.756182 1.505489 0.000000 3.157967 3.681821 8.818368 4.784209 1.421971 2.543481 0.000000 3.419758 3.759272 9.382747 5.268312 1.413429 2.541051 2.435079 0.000000 2.393615 8.477284 4.224439 2.440349 4.800000 3.781186 5.243673 5.764948 0.000000 5.029322 1.402542 10.450604 6.961370 2.842779 4.348255 2.442529 2.440918 7.208608 0.000000 4.422258 2.382931 9.754388 6.182430 2.460623 3.837953 1.404216 2.818454 6.464622 1.419499 0.000000 4.625802 2.496695 10.282274 6.577793 2.466439 3.846909 2.827726 1.413645 6.908906 1.416602 2.457747 0.000000 1.402656 7.706087 5.709890 1.259304 3.700726 2.464446 4.289173 4.748951 1.485503 6.361806 5.625318 5.997287 0.000000 3.699422 9.844390 3.751245 2.894188 6.098042 4.952764 6.502932 7.106446 1.417119 8.573116 7.760428 8.287979 2.492494 0.000000 2.773838 8.102634 3.677360 3.718601 4.934156 4.278659 5.286791 5.727370 1.423256 6.942288 6.303591 6.691532 2.549396 2.450557 0.000000 5.037399 10.451479 1.397774 5.125038 7.323045 6.516081 7.595269 8.159377 2.829941 9.337398 8.616814 9.132913 4.314765 2.439361 2.443806 0.000000 4.851944 10.756838 2.493564 4.301918 7.247011 6.214818 7.578358 8.199331 2.458425 9.549816 8.747870 9.306498 3.798343 1.408163 2.837123 1.419986 0.000000 4.176265 9.174235 2.379375 4.889869 6.285747 5.681025 6.551107 7.023553 2.451301 8.102447 7.471360 7.903038 3.827078 2.824299 1.402433 1.420494 2.463975 0.000000 7.294353 1.464959 12.385841 9.313705 5.148368 6.626655 4.893516 4.301612 9.440233 2.452545 3.725814 2.889125 8.672695 10.838404 9.003940 11.376018 11.736711 10.051527 0.000000 7.449170 12.828858 1.467016 7.188425 9.763075 8.902442 9.988607 10.611260 5.137955 11.753838 10.995202 11.579188 6.585595 4.297649 4.896344 2.454328 2.890603 3.727536 13.760630 0.000000 2.115269 6.265685 8.243522 2.989642 2.176016 1.104708 3.460014 2.667795 4.179880 4.872616 4.627801 4.074746 2.869143 5.268262 4.732226 6.893895 6.541135 6.107404 6.952371 9.239919 0.000000 2.117072 6.247406 8.169795 2.409016 2.190582 1.104628 2.796704 3.377477 3.989550 4.887459 4.157495 4.581105 2.558018 4.961671 4.742696 6.789426 6.300473 6.120620 7.239370 9.087652 1.791814 0.000000 3.140012 4.547442 8.439879 4.395182 2.181273 2.749471 1.096302 3.429878 4.895815 3.434285 2.165140 3.924023 3.988397 6.031240 5.073143 7.213051 7.102080 6.296668 5.854786 9.528163 3.808188 2.653216 0.000000 3.598186 4.657682 9.463673 5.293551 2.173767 2.748846 3.431611 1.096869 5.849827 3.431540 3.915309 2.169831 4.830982 7.144547 5.865358 8.239563 8.242024 7.148052 4.956040 10.661805 2.423218 3.667741 4.339699 0.000000 5.201979 2.558921 10.126946 6.844666 3.460602 4.728431 2.186677 3.912301 7.047758 2.167424 1.094091 3.438300 6.300882 8.284436 6.851305 9.047060 9.208649 7.930072 4.020922 11.350708 5.601376 4.901204 2.517699 5.009110 0.000000 5.478069 2.789707 10.986102 7.435389 3.449345 4.713414 3.921512 2.173119 7.727808 2.193133 3.456675 1.093898 6.850062 9.112091 7.447981 9.874854 10.100586 8.614022 2.587817 12.307265 4.749585 5.501985 5.017812 2.486807 4.349106 0.000000 4.041053 10.279758 4.663627 2.551533 6.345055 5.055471 6.783336 7.408267 2.164252 8.967217 8.114735 8.659165 2.665155 1.095174 3.434832 3.439684 2.180503 3.919244 11.296591 4.972861 5.298473 4.865644 6.254075 7.413189 8.647110 9.502149 0.000000 2.410345 7.111913 4.551060 4.025884 4.204851 3.828868 4.559165 4.871498 2.176184 5.985976 5.455543 5.732258 2.768038 3.437152 1.093300 3.439674 3.930343 2.172581 7.965495 5.862508 4.325237 4.474721 4.517914 5.066896 6.046494 6.460653 4.329104 0.000000 5.821360 11.799948 2.786552 4.951314 8.221448 7.117665 8.544776 9.204079 3.443939 10.583126 9.743259 10.342116 4.660239 2.168083 3.930864 2.195927 1.093795 3.461792 12.799809 2.588362 7.405662 7.107289 8.011075 9.223216 10.179418 11.144042 2.506607 5.024033 0.000000 4.839493 9.170908 2.555814 5.863475 6.715131 6.315545 6.917158 7.322651 3.453156 8.211166 7.672484 8.053225 4.728858 3.917866 2.183814 2.167626 3.443423 1.093930 9.980394 4.020407 6.754615 6.858608 6.749362 7.473696 8.088001 8.697110 5.012935 2.530321 4.352562 0.000000 8.257362 2.048258 13.160273 10.275513 6.126735 7.622487 5.714061 5.367175 10.349610 3.328129 4.430845 3.961253 9.623441 11.741661 9.865570 12.195871 12.602673 10.860360 1.099755 14.546511 8.002845 8.185845 6.595617 6.052231 4.484579 3.681699 12.219859 8.823657 13.666552 10.733832 0.000000 7.140314 2.133793 11.931331 9.283145 5.206581 6.629150 5.129992 4.232707 9.195168 2.779630 4.099151 2.880095 8.540179 10.610069 8.640021 10.979542 11.433408 9.616799 1.107461 13.336481 6.887759 7.378130 6.130918 4.753833 4.521739 2.386108 11.142647 7.568889 12.513797 9.466316 1.804544 0.000000 7.469729 2.133737 12.915645 9.359134 5.196139 6.615803 5.120639 4.223276 9.730736 2.774927 4.093654 2.872086 8.832828 11.115473 9.421830 11.839893 12.100115 10.550428 1.107465 14.261657 6.809971 7.191207 6.122031 4.745781 4.517811 2.379079 11.490692 8.411234 13.147028 10.561900 1.804717 1.809837 0.000000 7.534849 12.927616 2.133841 7.074730 9.828840 8.944189 9.947265 10.793225 5.195141 11.850696 10.979636 11.768469 6.581091 4.226538 5.132020 2.780583 2.879288 4.100286 13.948582 1.106909 9.362414 9.002243 9.377008 10.919181 11.264346 12.566886 4.771115 6.136162 2.384382 4.520615 14.715160 13.604888 14.449439 0.000000 7.526723 13.207472 2.133705 7.070986 9.914743 8.936418 10.279366 10.723031 5.190251 12.067827 11.358685 11.775980 6.575356 4.222438 5.127407 2.778015 2.876551 4.096925 14.095014 1.106900 9.151714 9.119942 9.858502 10.669127 11.798668 12.470918 4.767239 6.131477 2.383895 4.518194 14.934591 13.657016 14.525487 1.810389 0.000000 8.363877 13.497523 2.048823 8.242591 10.625676 9.840711 10.817509 11.425387 6.113190 12.480701 11.753568 12.330492 7.582234 5.361994 5.711699 3.326558 3.961572 4.427650 14.399214 1.099502 10.186934 10.073731 10.380264 11.483616 12.076014 13.027504 6.068120 6.599766 3.682427 4.478156 15.149823 13.929871 14.950565 1.804827 1.804891 0.000000 C16H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,7,8,14,15,11,12,17,18,6,5,9,10,16,13,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:36OOOO1C3CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;;s2;s7s10;s8s10;s1s4s9;s9;s9;s3;s14s16;s15s16;s2;s3;s6;s6;s7;s8;s11;s12;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7878876 0.1074048 0.0986087 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= 11628 NPrTT= 59808 LenC2= 9207 LenP2D= 29169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 6.81D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 217 217 217 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -918.715259932243 -918.808941955027 -0.093682022784 -918.851331722191 -0.042389767164 -918.395461586326 0.455870135865 -918.974593146018 -0.579131559692 -919.008735669800 -0.034142523782 -919.011995234677 -0.003259564877 -919.012105009781 -0.000109775104 -919.012122841333 -0.000017831552 -919.012127615967 -0.000004774633 -919.012166376895 -0.000038760928 -919.012166311804 0.000000065090 -919.012166613805 -0.000000302001 -919.012166671988 -0.000000058183 -919.012166710354 -0.000000038365 -919.012166710741 -0.000000000387 -919.012166710816 -0.000000000075 -919.012166710827 -0.000000000012 -919.012166711 18 9.145655276348e+02 -4.890537509318e+03 1.684332823504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605288. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 5.35D+02 1.38D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 1.72D+02 2.86D+00. 108 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 1.09D+00 1.05D-01. 108 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 5.22D-04 1.74D-03. 80 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 9.57D-08 2.95D-05. 12 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 7.75D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.94D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 527 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.467 9.291 174.832 12.980 1.487 127.709 457.583 26.909 368.318 26.515 6.222 244.206 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2185.300S 2017-06-16T20:31:45.000+02:00 -18.80337 -18.79579 -18.79440 -18.74771 -10.01768 -9.97632 -9.96833 -9.95842 -9.95387 -9.95089 -9.91836 -9.91590 -9.91470 -9.91361 -9.91251 -9.91216 -9.91006 -9.90944 -9.90932 -9.90537 -0.99264 -0.97922 -0.97135 -0.91584 -0.78543 -0.78065 -0.71386 -0.69933 -0.68694 -0.68251 -0.65817 -0.64534 -0.61233 -0.56278 -0.55750 -0.55725 -0.52678 -0.50557 -0.48656 -0.48202 -0.46318 -0.44250 -0.43534 -0.42348 -0.42112 -0.41562 -0.40605 -0.40228 -0.40080 -0.39077 -0.38366 -0.38043 -0.37459 -0.37319 -0.35733 -0.34937 -0.33951 -0.33643 -0.32858 -0.32024 -0.31281 -0.29662 -0.28586 -0.28230 -0.28117 -0.27682 -0.24808 -0.23459 -0.23004 -0.22094 -0.20321 -0.19457 -0.07393 -0.04342 -0.04082 -0.03765 0.01495 0.03631 0.04084 0.06428 0.08431 0.08642 0.09176 0.09549 0.10345 0.11077 0.11425 0.13886 0.14221 0.14801 0.14899 0.15393 0.15821 0.16187 0.16486 0.16541 0.16589 0.16745 0.18363 0.18622 0.18885 0.19716 0.20754 0.21167 0.22083 0.22431 0.22786 0.23078 0.24554 0.26138 0.27302 0.27362 0.28531 0.28754 0.29116 0.29435 0.29549 0.29630 0.30529 0.31472 0.31940 0.32487 0.33109 0.33935 0.34247 0.35114 0.36233 0.36720 0.37147 0.37590 0.38134 0.38516 0.38972 0.39488 0.39721 0.40185 0.41197 0.41488 0.41942 0.42243 0.42591 0.43427 0.43696 0.44540 0.44736 0.46551 0.48118 0.48506 0.49212 0.50448 0.52261 0.53689 0.55197 0.57553 0.58707 0.61842 0.62140 0.63383 0.63804 0.64820 0.65656 0.67039 0.69826 0.71320 0.72971 0.74002 0.75365 0.77178 0.77967 0.78245 0.79945 0.80903 0.84728 0.85721 0.87118 0.87228 0.89883 0.90339 0.91547 0.92164 0.93894 0.96964 0.97266 0.98631 1.00163 1.02144 1.03776 1.03904 1.04113 1.04624 1.05066 1.06726 1.07013 1.08733 1.10692 1.12705 1.13307 1.15960 1.17724 1.20023 1.23617 1.28612 1.30290 1.31054 1.34101 1.37372 1.46486 1.48066 1.67308 1.76966 1.77860 1.78423 22.26065 22.30248 22.48208 22.50463 22.50871 22.51806 22.56459 22.56974 22.57509 22.59380 22.65084 22.66463 22.70644 22.71662 22.77561 22.78180 41.52170 41.54623 41.55437 41.57057 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 H H H -0.291354 -0.265294 -0.259355 -0.272027 0.489696 -0.438511 -0.351143 -0.413486 0.215604 0.325081 -0.350227 -0.353558 0.197865 -0.350060 -0.313837 0.333789 -0.345456 -0.342210 -0.538015 -0.537538 0.224897 0.241538 0.239390 0.231187 0.251106 0.240951 0.267627 0.276871 0.244400 0.253878 0.246219 0.222111 0.221504 0.225231 0.225159 0.247967 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O C C C C C C C C C C C C C C C C -0.291354 -0.265294 -0.259355 -0.272027 0.489696 0.027924 -0.111753 -0.182299 0.215604 0.325081 -0.099121 -0.112607 0.197865 -0.082433 -0.036966 0.333789 -0.101056 -0.088332 0.151818 0.160819 0.00000 1.13499895e-01 -7.03392013e-01 -5.42385664e-01 2.98466940e+02 9.29064492e+00 1.74831851e+02 1.29802709e+01 1.48726522e+00 1.27709142e+02 -5.5616 -1.8652 -0.0006 -0.0004 0.0004 5.8075 6.5079 14.6028 25.4272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -0.8173 14.3937 25.3453 48.4122 78.2725 82.1130 111.9814 119.4049 154.2606 170.3430 197.4831 219.9433 224.2479 238.0488 256.1339 309.8562 312.9981 326.6483 360.2899 413.8242 418.0613 429.5631 454.3939 502.8731 506.5647 511.7994 557.1673 585.5283 627.6741 632.5049 676.1351 705.7167 726.7582 754.1812 761.6915 802.3970 810.6967 825.2728 826.7784 851.3318 856.5403 877.6735 937.8031 962.2875 969.7835 975.3128 983.1170 987.5879 988.2976 998.2213 1003.9406 1047.6638 1111.7079 1111.9297 1112.5234 1115.6482 1155.2836 1156.3107 1169.9719 1179.4657 1198.5105 1226.7183 1232.9895 1236.8684 1247.7104 1298.8854 1304.9451 1351.0413 1380.3987 1388.3620 1420.1687 1427.4715 1436.4191 1436.7059 1466.8064 1467.7396 1471.5791 1472.7759 1475.9301 1497.5028 1506.7724 1573.3196 1586.0631 1610.1927 1621.2349 1626.6747 2960.0772 2965.6096 3010.8495 3048.2370 3056.2859 3073.9633 3125.0106 3126.6106 3130.0135 3134.0125 3148.7630 3160.6661 3163.0393 3169.1877 3169.4912 3182.4430 4.3925 3.6245 5.7346 4.3543 4.1387 5.0592 4.2530 4.6257 4.5078 4.2459 3.1952 2.0382 1.1936 2.1843 2.7718 4.7563 5.1750 2.8172 5.9324 2.9559 2.9780 4.6564 4.7850 3.8169 2.9774 4.1937 3.2695 6.3058 7.0829 6.7185 4.1979 4.7200 4.1890 4.5764 5.5904 5.8734 1.5936 1.3003 1.5747 1.6540 3.4240 6.0204 1.4101 1.4959 1.5790 1.3597 8.2525 1.3488 7.8607 3.2854 2.6227 4.2602 1.2855 1.2607 1.2936 1.3116 1.3269 1.3314 1.2510 1.2257 1.0989 2.0646 3.0582 4.3349 3.4521 1.2898 1.2898 1.6052 5.4157 4.4759 3.5515 4.0747 1.1965 1.1722 1.0507 1.0505 1.0789 1.0695 1.0963 2.4965 2.6482 7.9385 7.0586 10.1262 6.6685 6.4732 1.0330 1.0327 1.0576 1.1040 1.1042 1.1072 1.0926 1.0962 1.0998 1.0895 1.0880 1.0886 1.0940 1.0959 1.0957 1.0972 0.0000 0.0004 0.0022 0.0060 0.0149 0.0201 0.0314 0.0389 0.0632 0.0726 0.0734 0.0581 0.0354 0.0729 0.1071 0.2691 0.2987 0.1771 0.4537 0.2982 0.3067 0.5062 0.5821 0.5687 0.4502 0.6472 0.5980 1.2738 1.6441 1.5836 1.1307 1.3850 1.3036 1.5336 1.9110 2.2280 0.6171 0.5218 0.6342 0.7063 1.4801 2.7324 0.7307 0.8161 0.8750 0.7620 4.6994 0.7751 4.5236 1.9288 1.5574 2.7550 0.9361 0.9183 0.9433 0.9619 1.0434 1.0488 1.0089 1.0047 0.9300 1.8305 2.7393 3.9073 3.1663 1.2821 1.2941 1.7263 6.0802 5.0832 4.2203 4.8919 1.4545 1.4256 1.3319 1.3334 1.3766 1.3668 1.4070 3.2985 3.5424 11.5777 10.4619 15.4686 10.3269 10.0918 5.3328 5.3512 5.6488 6.0439 6.0771 6.1642 6.2865 6.3138 6.3484 6.3047 6.3555 6.4071 6.4488 6.4850 6.4854 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