Gaussian 09 GINC-KIMIK2065 CBGUSER 000256662 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:19,18,13,14,10,11,5,6,17,7,12,8,9,15,16,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.2,11.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:35OO1NN1CCCC3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5;s7s8;s8;s9;s3;s10;s11s13;s12;s1s2s15;s4s15;s1;s18;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12765.inp" -scrdir="/scratch/" chk=000256662.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256662 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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 1 2 3 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 18 18 18 19 19 19 16 18 16 6 7 12 17 6 8 20 21 22 23 9 24 25 9 10 11 13 26 14 27 15 28 14 29 30 16 17 19 31 32 33 34 35 1.3694 1.4728 1.2199 1.4909 1.4888 1.3556 1.1598 1.5339 1.5011 1.1125 1.1091 1.1125 1.1172 1.5072 1.1202 1.1234 1.4058 1.4014 1.4032 1.3964 1.0887 1.3961 1.0908 1.3872 1.1175 1.3993 1.0893 1.0894 1.4664 1.4115 1.513 1.1032 1.1032 1.0955 1.0996 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 16 6 6 7 6 6 6 8 8 20 3 3 3 5 5 22 3 3 3 9 9 24 5 5 9 7 7 8 8 8 13 9 9 14 3 3 15 10 10 14 11 11 13 12 12 16 1 1 2 1 1 1 19 19 31 18 18 18 33 33 34 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 18 18 18 18 18 18 19 19 19 19 19 19 18 7 12 12 8 20 21 20 21 21 5 22 23 22 23 23 9 24 25 24 25 25 9 10 10 8 11 11 13 26 26 14 27 27 15 28 28 14 29 29 13 30 30 16 17 17 2 15 15 19 31 32 31 32 32 33 34 35 34 35 35 116.4057 117.6211 119.3118 123.0596 109.9164 110.7226 109.566 109.4094 111.5498 105.6089 110.3121 110.4201 108.3248 110.5463 110.0499 107.1097 114.7307 108.4361 108.6116 110.1286 107.7686 106.8739 119.0142 121.0426 119.9425 122.0813 118.2112 119.6775 120.0556 120.0881 119.8562 120.1152 120.1532 119.7307 128.6891 115.6883 115.6161 120.0836 119.9482 119.9681 120.1234 119.8561 120.0205 115.6527 126.1216 118.216 121.3996 112.1165 126.4838 103.3824 107.6635 107.6663 113.7963 113.7876 109.9837 111.3979 111.2998 111.322 108.187 108.1945 106.2266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A62 A63 4 4 17 17 15 15 7 7 -1 -2 179.9456 estimate D2E/DX2|estimate D2E/DX2 179.5826 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 18 18 16 16 16 7 7 7 12 12 12 6 6 6 12 12 12 6 6 7 7 8 8 8 20 20 20 21 21 21 6 6 20 20 21 21 3 3 24 24 25 25 5 5 10 10 5 5 9 9 7 7 8 8 8 8 26 26 9 9 27 27 3 3 28 28 10 10 29 29 12 12 17 17 1 1 1 31 31 31 32 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 2 15 19 31 32 5 22 23 5 22 23 9 24 25 9 24 25 15 28 15 28 3 22 23 3 22 23 3 22 23 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 13 26 13 26 14 27 14 27 14 29 14 29 13 30 13 30 16 17 16 17 11 30 11 30 1 2 1 2 33 34 35 33 34 35 33 34 35 0.053 -179.9912 179.9469 -59.3208 59.2232 -47.6361 -170.1249 72.8742 131.4001 8.9113 -108.0896 11.235 -112.3324 131.875 -167.7622 68.6704 -47.1223 176.3918 -2.6373 -4.6271 176.3438 57.9061 -179.6792 -61.5639 -63.0898 59.3249 177.4402 -179.1791 -56.7643 61.3509 -33.9922 145.712 87.7899 -92.506 -155.7312 23.9729 15.4625 -166.5384 138.1221 -43.8789 -105.6408 72.3583 -2.809 179.2204 177.4835 -0.487 -179.5634 0.5417 0.1381 -179.7568 -177.6083 2.0475 0.4404 -179.9038 0.2603 -179.8207 -179.8446 0.0745 -0.044 179.8567 -179.7012 0.1994 178.9785 -2.1785 -1.9918 176.8512 -0.3081 179.7914 179.7729 -0.1276 179.9644 -0.0825 1.0251 -179.0219 -179.7607 -58.9249 59.3786 63.7656 -175.3986 -57.0951 -63.2879 57.5479 175.8514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9115 LenP2D= 29392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.75D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00595 0.00681 0.00728 0.00909 0.01211 0.01247 0.01400 0.01622 0.01801 0.02076 0.02095 0.02097 0.02104 0.02116 0.02117 0.02127 0.02245 0.02280 0.02308 0.03297 0.04168 0.04653 0.05425 0.05500 0.05596 0.05726 0.05814 0.06072 0.06259 0.06648 0.07883 0.08435 0.08975 0.09039 0.09633 0.10307 0.10640 0.11122 0.11997 0.13482 0.15694 0.16000 0.16000 0.16000 0.16000 0.16002 0.16018 0.16169 0.19180 0.20426 0.22000 0.22261 0.22642 0.23420 0.24089 0.24617 0.24761 0.25002 0.25019 0.25163 0.26884 0.27885 0.30615 0.31054 0.31189 0.31318 0.31508 0.31826 0.31944 0.32252 0.32367 0.32658 0.32697 0.33009 0.33327 0.33336 0.33730 0.33786 0.34243 0.34727 0.34884 0.34916 0.34961 0.35625 0.36600 0.40045 0.41163 0.41616 0.44110 0.44425 0.45760 0.45840 0.47563 0.50656 0.51763 0.59571 0.87469 1.24882 RFO step: Lambda=-5.77564677D-07. 1 2 3 0.00107291 0.00000111 0.00000000 0.00001170 0.00001169 0.00001169 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 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.63323 2.82220 2.38687 2.80575 2.80675 2.56816 2.26650 2.91000 2.87382 2.09356 2.08959 2.08401 2.09526 2.88225 2.09533 2.08784 2.68122 2.67780 2.67796 2.66531 2.07297 2.66421 2.07330 2.64671 2.07539 2.67470 2.06997 2.06963 2.80354 2.70151 2.88205 2.08870 2.08868 2.08909 2.08470 2.08470 2.02502 2.04402 2.09182 2.14434 1.92049 1.90416 1.90969 1.93270 1.92657 1.86936 1.92637 1.88874 1.90652 1.94291 1.91158 1.88692 1.99007 1.91245 1.88145 1.91826 1.90156 1.85481 2.08264 2.11826 2.08213 2.13789 2.05734 2.08749 2.11110 2.07953 2.09255 2.10760 2.08506 2.09051 2.29118 2.00972 1.98227 2.08789 2.09693 2.09834 2.09010 2.09407 2.09900 2.00346 2.20016 2.07931 2.14871 1.94708 2.18739 1.85887 1.89168 1.89183 1.96626 1.96563 1.88700 1.91684 1.93468 1.93476 1.89371 1.89374 1.88905 3.15370 3.13149 -0.00269 -3.14114 -3.13450 -1.01464 1.02949 -0.95502 -3.08504 1.14770 2.26740 0.13738 -1.91307 0.38371 -1.77445 2.49730 -2.84134 1.28368 -0.72775 3.03541 -0.11219 -0.02053 3.11507 0.98361 3.08136 -1.11608 -1.14003 0.95773 3.04347 3.10321 -1.08222 1.00353 -0.50550 2.61757 1.60105 -1.55907 -2.61499 0.50807 0.13767 -3.03725 2.29269 -0.88223 -1.96470 1.14356 -0.05406 3.12141 3.10567 -0.00204 -3.13051 0.00894 -0.00744 3.13201 -3.10035 0.03505 0.00891 -3.13887 0.01007 -3.13894 -3.12937 0.00481 -0.00632 3.13880 3.14148 0.00341 3.10205 -0.06442 -0.03362 3.08310 -0.00315 3.13491 -3.13732 0.00074 3.12879 -0.00957 0.01022 -3.12814 -3.14152 -1.04912 1.04917 1.07001 -3.12077 -1.02248 -1.07005 1.02235 3.12064 0.00012 -0.00001 -0.00022 -0.00001 -0.00004 0.00008 0.00049 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00006 -0.00007 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00010 -0.00006 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00014 -0.00001 -0.00005 0.00006 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00005 0.00000 0.00000 -0.00007 0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00007 -0.00001 0.00005 -0.00007 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00005 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00012 0.00014 -0.00013 0.00003 -0.00012 0.00008 0.00023 -0.00018 -0.00004 0.00007 0.00002 0.00002 -0.00001 0.00006 -0.00002 -0.00003 0.00003 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00029 0.00004 0.00011 -0.00001 -0.00001 -0.00003 0.00003 0.00003 -0.00001 -0.00012 0.00008 0.00011 0.00009 0.00002 0.00011 -0.00017 0.00011 -0.00017 0.00010 -0.00004 -0.00006 0.00009 0.00000 -0.00010 -0.00006 0.00009 0.00013 -0.00020 0.00010 -0.00006 -0.00020 0.00017 0.00003 0.00008 -0.00007 0.00000 -0.00003 -0.00002 0.00005 -0.00003 0.00003 0.00000 0.00007 -0.00023 0.00016 0.00002 0.00003 -0.00005 0.00002 0.00002 -0.00003 -0.00007 0.00003 0.00005 0.00012 -0.00006 -0.00006 0.00009 0.00009 0.00010 -0.00010 -0.00009 -0.00008 0.00017 -0.00008 -0.00007 0.00004 0.00004 -0.00009 -0.00097 -0.00073 0.00038 0.00000 -0.00029 -0.00030 -0.00029 0.00020 0.00005 0.00023 -0.00096 -0.00112 -0.00093 0.00005 0.00028 0.00022 0.00124 0.00147 0.00142 0.00047 0.00041 -0.00074 -0.00079 -0.00004 0.00004 -0.00003 0.00010 0.00018 0.00011 0.00023 0.00031 0.00024 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-0.00233 -0.00102 0.00074 0.00073 0.00076 0.00099 0.00098 0.00102 0.00123 0.00122 0.00125 -0.00154 -0.00138 -0.00169 -0.00152 -0.00202 -0.00186 0.00008 0.00049 -0.00011 0.00030 -0.00040 0.00001 0.00123 0.00082 0.00107 0.00065 -0.00060 -0.00052 -0.00044 -0.00037 -0.00070 -0.00071 -0.00030 -0.00031 -0.00013 -0.00002 -0.00021 -0.00009 -0.00028 -0.00026 -0.00027 -0.00025 0.00173 0.00058 0.00044 -0.00071 0.00049 0.00047 0.00038 0.00036 -0.00035 -0.00094 0.00072 0.00012 0.00006 0.00008 0.00003 0.00014 0.00016 0.00011 0.00007 0.00009 0.00004 2.63353 2.82221 2.38652 2.80577 2.80662 2.56832 2.26692 2.90975 2.87380 2.09368 2.08959 2.08404 2.09523 2.88246 2.09531 2.08777 2.68138 2.67766 2.67796 2.66535 2.07298 2.66427 2.07331 2.64661 2.07535 2.67464 2.06998 2.06965 2.80397 2.70136 2.88215 2.08872 2.08869 2.08901 2.08474 2.08475 2.02455 2.04400 2.09181 2.14461 1.92061 1.90411 1.90990 1.93246 1.92681 1.86910 1.92643 1.88859 1.90643 1.94311 1.91167 1.88680 1.99031 1.91253 1.88159 1.91767 1.90174 1.85477 2.08215 2.11873 2.08216 2.13795 2.05732 2.08745 2.11108 2.07948 2.09262 2.10757 2.08509 2.09050 2.29126 2.00943 1.98249 2.08793 2.09699 2.09824 2.09011 2.09416 2.09891 2.00330 2.20029 2.07931 2.14902 1.94669 2.18748 1.85874 1.89168 1.89186 1.96627 1.96571 1.88700 1.91665 1.93463 1.93474 1.89385 1.89387 1.88905 3.15360 3.13104 -0.00215 -3.14118 -3.13570 -1.01590 1.02824 -0.95422 -3.08443 1.14858 2.26498 0.13476 -1.91541 0.38263 -1.77498 2.49670 -2.83911 1.28647 -0.72504 3.03648 -0.10981 -0.02285 3.11404 0.98434 3.08209 -1.11531 -1.13903 0.95871 3.04449 3.10444 -1.08100 1.00478 -0.50704 2.61619 1.59937 -1.56059 -2.61701 0.50622 0.13775 -3.03676 2.29257 -0.88194 -1.96510 1.14358 -0.05283 3.12223 3.10674 -0.00138 -3.13111 0.00842 -0.00789 3.13164 -3.10105 0.03435 0.00861 -3.13917 0.00994 -3.13895 -3.12957 0.00472 -0.00660 3.13854 3.14121 0.00316 3.10378 -0.06384 -0.03318 3.08239 -0.00266 3.13538 -3.13695 0.00109 3.12845 -0.01052 0.01094 -3.12802 -3.14146 -1.04904 1.04921 1.07015 -3.12061 -1.02237 -1.06998 1.02244 3.12068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000490 0.000049 0.003651 0.001073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.058343e-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 1 1 2 3 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 18 18 18 19 19 19 16 18 16 6 7 12 17 6 8 20 21 22 23 9 24 25 9 10 11 13 26 14 27 15 28 14 29 30 16 17 19 31 32 33 34 35 1.3934 1.4934 1.2631 1.4847 1.4853 1.359 1.1994 1.5399 1.5208 1.1079 1.1058 1.1028 1.1088 1.5252 1.1088 1.1048 1.4188 1.417 1.4171 1.4104 1.097 1.4098 1.0971 1.4006 1.0982 1.4154 1.0954 1.0952 1.4836 1.4296 1.5251 1.1053 1.1053 1.1055 1.1032 1.1032 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 16 6 6 7 6 6 6 8 8 20 3 3 3 5 5 22 3 3 3 9 9 24 5 5 9 7 7 8 8 8 13 9 9 14 3 3 15 10 10 14 11 11 13 12 12 16 1 1 2 1 1 1 19 19 31 18 18 18 33 33 34 1 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 18 18 18 18 18 18 19 19 19 19 19 19 18 7 12 12 8 20 21 20 21 21 5 22 23 22 23 23 9 24 25 24 25 25 9 10 10 8 11 11 13 26 26 14 27 27 15 28 28 14 29 29 13 30 30 16 17 17 2 15 15 19 31 32 31 32 32 33 34 35 34 35 35 116.025 117.1137 119.8527 122.8616 110.0361 109.1004 109.4174 110.7354 110.3846 107.1067 110.3727 108.2166 109.2358 111.3207 109.5255 108.1123 114.0226 109.5754 107.7989 109.9084 108.9514 106.273 119.3267 121.3676 119.2972 122.4918 117.8767 119.6042 120.9572 119.1482 119.8945 120.7565 119.4653 119.7773 131.2751 115.1482 113.5759 119.6272 120.1454 120.226 119.7541 119.9815 120.2641 114.7896 126.06 119.1355 123.112 111.5597 125.3281 106.5053 108.3854 108.3939 112.6581 112.6221 108.1174 109.8266 110.8489 110.8534 108.5015 108.5034 108.2344 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A62 4 17 15 7 -1 180.6937 -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 18 18 16 16 16 7 7 7 12 12 12 6 6 6 12 12 12 6 6 7 7 8 8 8 20 20 20 21 21 21 6 6 20 20 21 21 3 3 24 24 25 25 5 5 10 10 5 5 9 9 7 7 8 8 8 8 26 26 9 9 27 27 3 3 28 28 10 10 29 29 12 12 17 17 1 1 1 31 31 31 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 18 18 18 18 16 16 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 2 15 19 31 32 5 22 23 5 22 23 9 24 25 9 24 25 15 28 15 28 3 22 23 3 22 23 3 22 23 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 13 26 13 26 14 27 14 27 14 29 14 29 13 30 13 30 16 17 16 17 11 30 11 30 1 2 1 2 33 34 35 33 34 35 33 34 -0.154 -179.9739 -179.5936 -58.1347 58.9857 -54.7187 -176.7597 65.7581 129.9123 7.8712 -109.6109 21.9852 -101.6683 143.0848 -162.7967 73.5497 -41.6971 173.916 -6.4277 -1.176 178.4802 56.3565 176.5491 -63.9465 -65.3188 54.8738 174.3782 177.8008 -62.0066 57.4979 -28.9628 149.9756 91.7337 -89.3279 -149.828 29.1104 7.8877 -174.0218 131.3612 -50.5483 -112.5691 65.5214 -3.0974 178.8439 177.9419 -0.1167 -179.3652 0.5121 -0.4264 179.4508 -177.6369 2.0085 0.5107 -179.8439 0.5769 -179.8478 -179.2995 0.2758 -0.362 179.8399 179.9936 0.1956 177.7342 -3.691 -1.9262 176.6485 -0.1803 179.6172 -179.7553 0.0422 179.2667 -0.5484 0.5857 -179.2294 -179.996 -60.1104 60.1131 61.3073 -178.8071 -58.5836 -61.3093 58.5763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:19,18,13,14,10,11,5,6,17,7,12,8,9,15,16,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.2,11.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:35OO1NN1CCCC3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5;s7s8;s8;s9;s3;s10;s11s13;s12;s1s2s15;s4s15;s1;s18;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259229 0.000000 4.818133 4.152895 0.000000 3.350773 4.706817 3.885696 0.000000 7.113504 6.113754 2.482588 6.065599 0.000000 6.064504 4.956054 1.490872 5.367711 1.533903 0.000000 5.289820 5.204379 1.488782 3.314649 2.935229 2.548974 0.000000 7.550279 6.954161 2.901324 5.811471 1.501085 2.484919 2.549192 0.000000 6.780022 6.570199 2.523001 4.617265 2.505272 2.823230 1.507184 1.405759 0.000000 8.927704 8.341165 4.299168 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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AuxInfo=1/0/N:19,18,13,14,10,11,5,6,17,7,12,8,9,15,16,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.2,11.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:35OO1NN1CCCC3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5;s7s8;s8;s9;s3;s10;s11s13;s12;s1s2s15;s4s15;s1;s18;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336661 0.000000 4.880670 4.151360 0.000000 3.415200 4.820065 4.009625 0.000000 7.161411 6.041379 2.483472 6.237792 0.000000 6.099904 4.909697 1.484739 5.481978 1.539904 0.000000 5.391487 5.240648 1.485268 3.470750 2.984106 2.533885 0.000000 7.613145 6.914841 2.901757 5.976942 1.520760 2.507726 2.581545 0.000000 6.871179 6.578491 2.525227 4.781820 2.537612 2.831467 1.525222 1.418841 0.000000 8.994205 8.305264 4.318261 7.177353 2.562054 3.788065 3.867018 1.417030 2.447194 0.000000 7.718035 7.742646 3.819396 5.101404 3.839753 4.214734 2.521059 2.451097 1.417114 2.812317 0.000000 3.641815 2.811566 1.359011 3.638452 3.596118 2.461737 2.498689 4.210973 3.790549 5.625098 4.995724 0.000000 9.652910 9.251116 5.184020 7.393286 3.859935 4.912021 4.360603 2.460372 2.836996 1.410423 2.443685 6.497701 0.000000 9.079252 9.001306 4.981915 6.467235 4.359701 5.082588 3.831346 2.839113 2.457491 2.442620 1.409837 6.232441 1.415393 0.000000 2.379493 2.442024 2.513916 2.628880 4.868161 3.820255 3.095097 5.264258 4.564264 6.659586 5.540425 1.400577 7.361125 6.877716 0.000000 1.393447 1.263077 3.758674 3.587910 5.947316 4.841689 4.552469 6.562050 5.991284 7.963540 7.013556 2.430024 8.755336 8.335584 1.483567 0.000000 2.692091 3.696269 3.142229 1.199383 5.493123 4.608165 3.026441 5.501107 4.488704 6.812700 5.133856 2.522392 7.252696 6.519099 1.429577 2.511945 0.000000 1.493444 2.753398 6.189338 4.834981 8.371987 7.285079 6.832294 8.958188 8.300786 10.345759 9.192960 4.876628 11.069814 10.544718 3.759830 2.449129 4.183773 0.000000 2.418789 4.242923 7.294604 5.105954 9.561802 8.513369 7.708283 9.987267 9.183599 11.349426 9.911492 6.058384 11.941295 11.278138 4.784575 3.716195 4.793558 1.525114 0.000000 6.955608 5.796883 2.769361 6.281031 1.107863 2.171442 3.365179 2.175565 3.079377 3.087673 4.353187 3.615842 4.359254 4.872044 4.801439 5.757034 5.492615 8.098551 9.295844 0.000000 8.083942 6.765077 3.435615 7.297398 1.105763 2.173978 3.997239 2.169537 3.403807 2.708340 4.579105 4.484153 4.094045 4.859213 5.822258 6.812232 6.528199 9.232516 10.483948 1.780664 0.000000 5.971043 4.406176 2.108167 5.981118 2.195996 1.102810 3.448562 3.476757 3.900938 4.679795 5.299509 2.514027 5.897791 6.154734 3.904844 4.617768 4.965173 6.990823 8.332515 2.493862 2.542898 0.000000 6.645127 5.530929 2.125681 5.831969 2.177606 1.108763 2.844763 2.781011 3.011715 3.907444 4.231105 3.113955 4.915341 5.046685 4.382589 5.432636 5.049605 7.843322 9.038054 3.087385 2.489605 1.790477 0.000000 5.416119 5.493360 2.130496 3.217907 3.834424 3.132859 1.108800 3.357082 2.169673 4.537462 2.752743 2.906699 4.848625 4.116988 3.265026 4.710883 2.957688 6.871215 7.649719 4.369962 4.741048 4.018040 3.097302 0.000000 4.948697 5.138045 2.104735 2.794540 3.664063 3.365202 1.104839 3.238279 2.154418 4.431941 2.839312 2.678083 4.803243 4.151892 2.857245 4.296817 2.491833 6.408697 7.161183 3.748291 4.748101 4.143799 3.864379 1.771061 0.000000 9.668144 8.760150 4.948238 8.107721 2.763991 4.154494 4.751331 2.173832 3.437885 1.096966 3.909243 6.204821 2.175976 3.437592 7.343934 8.556813 7.648850 10.957799 12.041446 3.185086 2.504785 4.870587 4.296953 5.469494 5.333466 0.000000 7.451461 7.790984 4.157369 4.512599 4.713551 4.834661 2.699005 3.443038 2.177503 3.909460 1.097144 5.160161 3.437655 2.174336 5.445006 6.922077 4.776319 8.944129 9.517693 5.187401 5.528850 5.896859 4.817161 2.604314 2.798236 5.006378 0.000000 3.861976 2.328623 2.078846 4.614893 3.781148 2.584649 3.456896 4.727764 4.583942 6.108075 5.884795 1.098249 7.134874 7.038745 2.097188 2.485591 3.443964 4.842826 6.193452 3.719068 4.487271 2.148829 3.272653 3.886377 3.715922 6.526419 6.153165 0.000000 10.734714 10.305528 6.251674 8.441904 4.737989 5.884886 5.455872 3.450953 3.932368 2.177357 3.438156 7.567553 1.095380 2.182697 8.447932 9.833193 8.333618 12.147184 13.015504 5.192390 4.799369 6.827407 5.854119 5.922975 5.873779 2.507258 4.344839 8.168997 0.000000 9.803088 9.903512 5.951678 6.958267 5.454841 6.136935 4.695463 3.934302 3.447562 3.437661 2.174926 7.159063 2.182958 1.095202 7.688362 9.160549 7.173791 11.284680 11.915871 5.948073 5.934867 7.219402 6.049572 4.837970 4.910823 4.346109 2.502011 8.018774 2.518788 0.000000 2.119747 2.690040 6.361882 5.414187 8.342066 7.369058 7.111338 9.033744 8.508255 10.396163 9.474992 5.039590 11.195603 10.775796 4.074205 2.701993 4.673871 1.105291 2.201456 7.936983 9.172594 6.981861 8.045665 7.313046 6.653056 10.930962 9.322566 4.869955 12.250867 11.560951 0.000000 2.119850 2.699780 6.372606 5.398811 8.555544 7.340479 7.142530 9.233555 8.626295 10.643639 9.578410 5.039938 11.424988 10.939409 4.077776 2.708275 4.668218 1.105284 2.201006 8.371055 9.337834 6.954468 7.797128 7.101204 6.876915 11.221346 9.360127 4.856539 12.509788 11.711420 1.789722 0.000000 3.393056 4.887053 8.262536 6.211270 10.483508 9.419801 8.755043 10.985067 10.229933 12.354416 10.992641 6.985228 12.987770 12.355893 5.771852 4.580644 5.878011 2.166058 1.105499 10.183589 11.372030 9.155072 9.952978 8.711054 8.225378 13.011209 10.616432 7.006901 14.061221 13.007881 2.552057 2.551535 0.000000 2.669649 4.666079 7.361174 4.850867 9.740916 8.619070 7.658495 10.065608 9.157606 11.427607 9.795819 6.191099 11.941332 11.187111 4.876107 3.993090 4.691529 2.177284 1.103175 9.591382 10.672320 8.521864 9.026439 7.443030 7.160707 12.179815 9.312420 6.429336 13.022844 11.770293 3.114159 2.548747 1.792520 0.000000 2.669740 4.660900 7.352343 4.868022 9.554683 8.643892 7.629808 9.883295 9.047010 11.198185 9.695154 6.191257 11.722705 11.027690 4.873479 3.989205 4.697354 2.177342 1.103177 9.215929 10.528746 8.544740 9.242214 7.645488 6.946564 11.913613 9.274959 6.439957 12.775015 11.621048 2.549405 3.113887 1.792543 1.787625 0.000000 1.0243995 0.1510332 0.1341218 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 10731 NPrTT= 55062 LenC2= 9064 LenP2D= 29144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.32D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -839.699233253682 -839.646411304698 0.052821948984 -839.906670125844 -0.260258821146 -839.945108766583 -0.038438640739 -840.019033257903 -0.073924491320 -840.025261354417 -0.006228096514 -840.026221750252 -0.000960395836 -840.026347692266 -0.000125942014 -840.026359540047 -0.000011847781 -840.026363290339 -0.000003750292 -840.026499434287 -0.000136143948 -840.026499590609 -0.000000156322 -840.026499596822 -0.000000006213 -840.026499684132 -0.000000087310 -840.026499701746 -0.000000017614 -840.026499702663 -0.000000000918 -840.026499702750 -0.000000000086 -840.026499702780 -0.000000000030 -840.026499703 18 8.365966880485e+02 -4.595239643185e+03 1.599510503602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55697106e+00 1.24206927e+00 -4.25399246e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 7 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 -0.003023855 -0.018426686 0.006558007 0.012489095 0.060993966 -0.021587056 -0.006165262 0.008344133 -0.007884171 -0.011919019 -0.080254122 0.030344728 0.001604241 0.007266866 -0.008266660 0.001938571 0.004127055 0.004676679 0.012354909 -0.007075639 0.003721121 -0.000002164 0.004638198 -0.003256987 0.003413948 0.002590581 0.002615494 -0.003259760 0.001687808 -0.001593943 0.003032328 -0.004502344 0.003439236 -0.001642603 0.011464117 -0.001368572 -0.011913122 -0.000083182 -0.002183695 -0.005015530 -0.009020784 0.004451669 0.003343068 0.003367395 -0.002208281 -0.013282425 -0.034358336 0.012433886 0.009570078 0.065177332 -0.024468044 -0.001617443 -0.002215427 0.000995435 0.005734367 -0.006147124 0.001515271 0.003250027 0.001829769 0.002683665 0.000217804 -0.001898369 0.002180305 0.000866617 -0.007208620 0.002415628 -0.000468790 -0.001099436 -0.005238802 -0.002179057 -0.000287567 -0.008057234 -0.000843888 0.008283493 0.006555132 -0.001600554 0.004327147 -0.002574348 0.002540207 -0.002327674 0.002188503 -0.003247910 -0.011873903 0.003678875 -0.004368928 -0.000233433 -0.000243894 -0.002176909 -0.002938081 0.001740657 0.003893494 0.001820835 -0.000191565 0.003767928 0.001295379 -0.001637261 0.006364235 0.001278812 -0.001058454 -0.000490983 0.001890775 0.003228408 -0.001162718 -0.000432933 -0.003603733 0.080254122 0.013981626 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -840.038285644512 -840.038423519170 -0.000137874657 -840.038422635583 0.000000883587 -840.038558586758 -0.000135951175 -840.038554088041 0.000004498717 -840.038559063232 -0.000004975191 -840.038559126226 -0.000000062994 -840.038559188173 -0.000000061948 -840.038559190042 -0.000000001869 -840.038559190471 -0.000000000429 -840.038559190488 -0.000000000017 -840.038559190513 -0.000000000025 -840.038559191 12 8.358312008981e+02 -4.564146544596e+03 1.584402771561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 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 -18.795018 -18.746122 -14.070058 -13.996068 -10.022397 -9.973500 -9.964026 -9.958404 -9.949154 -9.938433 -9.937264 -9.933530 -9.931327 -9.926570 -9.918212 -9.918093 -9.917860 -9.917597 -9.887331 -0.995948 -0.917568 -0.910889 -0.819781 -0.799315 -0.752332 -0.731563 -0.717752 -0.693224 -0.680526 -0.647574 -0.610589 -0.582266 -0.564570 -0.559876 -0.529482 -0.516083 -0.497296 -0.481181 -0.464332 -0.450780 -0.436393 -0.427302 -0.417196 -0.414719 -0.408015 -0.395993 -0.384613 -0.381582 -0.377794 -0.372394 -0.360763 -0.354854 -0.347546 -0.341852 -0.326933 -0.322064 -0.315458 -0.309424 -0.304320 -0.295145 -0.289400 -0.287203 -0.282574 -0.245305 -0.235676 -0.230887 -0.220614 -0.195890 -0.074600 -0.053323 -0.047600 -0.017988 -0.008215 0.054814 0.065110 0.071545 0.074283 0.082549 0.086686 0.092429 0.095484 0.101168 0.102171 0.114361 0.123796 0.128295 0.132406 0.143356 0.147635 0.155358 0.162170 0.165269 0.171159 0.174028 0.181371 0.181900 0.194388 0.196058 0.200021 0.202804 0.212387 0.214599 0.226690 0.230734 0.233936 0.255336 0.258342 0.261798 0.276384 0.278183 0.278692 0.286173 0.294040 0.301730 0.305966 0.311383 0.314747 0.325690 0.334020 0.336362 0.346996 0.351573 0.359629 0.362952 0.364745 0.367826 0.375090 0.381330 0.388454 0.394938 0.400093 0.405067 0.414015 0.419367 0.426625 0.434791 0.440312 0.448676 0.450459 0.471443 0.477655 0.479355 0.498740 0.517932 0.532336 0.536177 0.546774 0.562576 0.568201 0.584864 0.611041 0.617023 0.628566 0.643492 0.658425 0.673412 0.699241 0.727057 0.730846 0.740916 0.757866 0.768426 0.793252 0.821674 0.859867 0.862869 0.863355 0.873883 0.880625 0.890532 0.908771 0.936286 0.942378 0.955536 0.974220 0.975709 0.993293 1.002234 1.015170 1.050173 1.064641 1.071914 1.075837 1.081339 1.087331 1.096145 1.120116 1.131173 1.142693 1.184007 1.198355 1.223193 1.230520 1.271174 1.284531 1.302211 1.365211 1.377883 1.433070 1.453790 1.532069 1.668249 1.770141 22.291360 22.348476 22.497950 22.507884 22.544180 22.552173 22.567756 22.611172 22.627490 22.638187 22.656647 22.679713 22.691780 22.715627 22.777406 31.493957 31.518050 41.523879 41.567390 29.115524 29.117449 22.046377 22.048012 15.956745 15.954899 15.958020 15.956401 15.959752 15.954382 15.947875 15.954082 15.954346 15.956021 15.954907 15.954067 15.955784 15.956082 15.956569 2.471393 2.724642 1.916914 2.188232 1.511106 1.584344 1.549448 1.606024 1.564444 1.606436 1.665546 1.521791 1.581036 1.540781 1.436974 1.557734 1.547312 1.475890 1.283322 1.152572 1.260143 1.420338 1.132203 1.355975 1.385356 1.162261 1.821152 1.183742 1.653263 1.302939 1.275384 1.304282 1.389910 1.521330 1.293009 1.169713 1.111427 1.372782 1.457133 1.372699 2.044245 1.447491 1.942889 1.628479 2.256569 1.171534 1.202391 2.416299 1.717427 1.805885 1.390372 1.448855 2.094499 1.855492 2.089612 1.299563 1.702271 1.625029 1.363746 1.233078 1.337766 1.521142 1.255994 1.785311 1.162678 1.199095 1.205027 1.485473 1.163365 1.223788 1.275655 1.435715 1.481307 1.111976 1.409254 1.724718 1.719301 1.216795 1.210729 1.559001 1.702865 1.212745 1.910046 1.481921 1.251553 1.239438 1.343111 1.097944 1.753640 1.344120 1.737408 1.466089 1.524590 1.432350 1.462293 1.796817 1.933609 1.284493 1.857302 1.646160 1.924973 1.515356 2.143639 1.758509 1.587791 1.997019 1.762728 1.744735 1.563340 1.795986 1.690273 1.994608 2.006852 1.884079 2.117832 1.983872 2.464728 1.791091 1.662756 2.176926 2.271528 1.915851 2.167111 2.012242 1.842098 1.959281 2.492988 2.318968 2.322385 2.182816 1.830920 2.465447 2.630105 1.984276 2.210773 2.189991 2.163878 2.369935 2.343105 2.497554 2.485620 2.344411 2.496792 2.512909 2.510530 2.993058 3.177393 2.837412 2.986989 3.704089 2.871403 2.937262 2.887676 3.007570 3.066202 3.003195 2.842849 2.974050 2.896364 3.008379 2.752304 2.843310 2.460351 2.699090 2.872686 2.650798 2.712537 2.838104 2.687689 2.723900 2.622939 2.719625 3.122632 3.095719 2.679094 2.773882 2.956151 3.204662 3.142653 3.152501 3.146840 3.813167 5.065511 5.393674 57.410007 57.411402 57.406140 57.409587 57.403916 57.400634 57.403647 57.403009 57.383740 57.396030 57.406948 57.391190 57.394224 57.389967 57.384200 80.069651 80.059403 105.849216 105.840350 8.358312008981D+02 PT3141.600S 2018-02-23T21:18:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N 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 -0.258894 -0.263320 -0.081674 -0.043046 -0.565431 -0.409625 -0.489702 0.313297 0.275691 -0.429866 -0.381949 -0.157392 -0.235693 -0.248029 0.030331 0.200256 -0.183576 -0.228014 -0.681376 0.240190 0.228999 0.230168 0.241950 0.262853 0.272124 0.244638 0.251762 0.263135 0.235439 0.237247 0.225492 0.225791 0.207600 0.235572 0.235055 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0.34700 0.35157 0.35963 0.36295 0.36475 0.36783 0.37509 0.38133 0.38845 0.39494 0.40009 0.40507 0.41401 0.41937 0.42663 0.43479 0.44031 0.44868 0.45046 0.47144 0.47766 0.47936 0.49874 0.51793 0.53234 0.53618 0.54677 0.56258 0.56820 0.58486 0.61104 0.61702 0.62857 0.64349 0.65842 0.67341 0.69924 0.72706 0.73085 0.74092 0.75787 0.76843 0.79325 0.82167 0.85987 0.86287 0.86335 0.87388 0.88062 0.89053 0.90877 0.93629 0.94238 0.95554 0.97422 0.97571 0.99329 1.00223 1.01517 1.05017 1.06464 1.07191 1.07584 1.08134 1.08733 1.09614 1.12012 1.13117 1.14269 1.18401 1.19836 1.22319 1.23052 1.27117 1.28453 1.30221 1.36521 1.37788 1.43307 1.45379 1.53207 1.66825 1.77014 22.29136 22.34848 22.49795 22.50788 22.54418 22.55217 22.56776 22.61117 22.62749 22.63819 22.65665 22.67971 22.69178 22.71563 22.77741 31.49396 31.51805 41.52388 41.56739 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 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1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 N 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-0.000009716 -0.000031852 0.000024084 -0.000006527 -0.000008944 0.000002021 0.000010574 -0.000008467 -0.000006515 -0.000008464 240.17269999999985 AuxInfo=1/0/N:19,18,13,14,10,11,5,6,17,7,12,8,9,15,16,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.2,11.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:35OO1NN1CCCC3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5;s7s8;s8;s9;s3;s10;s11s13;s12;s1s2s15;s4s15;s1;s18;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000256662 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:19,18,13,14,10,11,5,6,17,7,12,8,9,15,16,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.2,11.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:35OO1NN1CCCC3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5;s7s8;s8;s9;s3;s10;s11s13;s12;s1s2s15;s4s15;s1;s18;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13466.inp" -scrdir="/scratch/" chk=000256662-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 000256662 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 (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| 0.000463 0.000118 0.109234 0.023585 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.507446e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1303.8740033606 222 520 222 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:19,18,13,14,10,11,5,6,17,7,12,8,9,15,16,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.2,11.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:35OO1NN1CCCC3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5;s7s8;s8;s9;s3;s10;s11s13;s12;s1s2s15;s4s15;s1;s18;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336662 0.000000 4.880670 4.151360 0.000000 3.415199 4.820065 4.009625 0.000000 7.161412 6.041379 2.483472 6.237791 0.000000 6.099905 4.909697 1.484739 5.481978 1.539904 0.000000 5.391487 5.240648 1.485268 3.470750 2.984106 2.533885 0.000000 7.613145 6.914841 2.901756 5.976942 1.520759 2.507726 2.581545 0.000000 6.871180 6.578492 2.525228 4.781820 2.537612 2.831468 1.525223 1.418841 0.000000 8.994206 8.305264 4.318261 7.177352 2.562053 3.788065 3.867018 1.417030 2.447194 0.000000 7.718035 7.742646 3.819397 5.101404 3.839753 4.214734 2.521059 2.451098 1.417114 2.812317 0.000000 3.641815 2.811566 1.359012 3.638451 3.596119 2.461737 2.498690 4.210973 3.790550 5.625098 4.995725 0.000000 9.652911 9.251117 5.184020 7.393286 3.859935 4.912021 4.360604 2.460373 2.836996 1.410423 2.443686 6.497702 0.000000 9.079252 9.001306 4.981914 6.467235 4.359700 5.082588 3.831346 2.839113 2.457490 2.442619 1.409837 6.232441 1.415392 0.000000 2.379493 2.442024 2.513917 2.628879 4.868161 3.820256 3.095097 5.264258 4.564265 6.659586 5.540425 1.400577 7.361125 6.877716 0.000000 1.393447 1.263077 3.758674 3.587910 5.947316 4.841689 4.552469 6.562050 5.991284 7.963540 7.013556 2.430023 8.755336 8.335584 1.483567 0.000000 2.692091 3.696269 3.142229 1.199383 5.493123 4.608165 3.026442 5.501107 4.488704 6.812700 5.133856 2.522392 7.252697 6.519099 1.429577 2.511945 0.000000 1.493444 2.753398 6.189338 4.834981 8.371988 7.285079 6.832294 8.958188 8.300786 10.345759 9.192960 4.876628 11.069814 10.544718 3.759830 2.449129 4.183773 0.000000 2.418788 4.242923 7.294603 5.105953 9.561802 8.513368 7.708283 9.987266 9.183598 11.349426 9.911492 6.058384 11.941295 11.278137 4.784574 3.716195 4.793557 1.525114 0.000000 6.955609 5.796883 2.769362 6.281031 1.107864 2.171442 3.365180 2.175565 3.079378 3.087673 4.353188 3.615843 4.359254 4.872044 4.801439 5.757034 5.492616 8.098551 9.295844 0.000000 8.083942 6.765077 3.435614 7.297398 1.105762 2.173977 3.997239 2.169537 3.403807 2.708340 4.579105 4.484153 4.094045 4.859213 5.822258 6.812231 6.528198 9.232515 10.483947 1.780663 0.000000 5.971044 4.406177 2.108167 5.981119 2.195997 1.102810 3.448563 3.476757 3.900939 4.679795 5.299509 2.514027 5.897792 6.154734 3.904844 4.617768 4.965173 6.990824 8.332516 2.493862 2.542897 0.000000 6.645127 5.530929 2.125680 5.831968 2.177606 1.108763 2.844763 2.781011 3.011715 3.907444 4.231105 3.113955 4.915342 5.046684 4.382589 5.432636 5.049605 7.843321 9.038053 3.087385 2.489605 1.790477 0.000000 5.416119 5.493360 2.130496 3.217907 3.834423 3.132860 1.108799 3.357082 2.169673 4.537462 2.752743 2.906699 4.848625 4.116987 3.265027 4.710883 2.957688 6.871215 7.649719 4.369962 4.741048 4.018041 3.097302 0.000000 4.948697 5.138045 2.104735 2.794540 3.664063 3.365202 1.104839 3.238279 2.154418 4.431941 2.839312 2.678084 4.803243 4.151892 2.857246 4.296817 2.491833 6.408697 7.161182 3.748291 4.748100 4.143799 3.864378 1.771061 0.000000 9.668145 8.760150 4.948238 8.107721 2.763991 4.154493 4.751331 2.173832 3.437884 1.096966 3.909243 6.204821 2.175977 3.437592 7.343935 8.556813 7.648850 10.957799 12.041445 3.185086 2.504784 4.870586 4.296953 5.469494 5.333466 0.000000 7.451461 7.790985 4.157370 4.512599 4.713551 4.834661 2.699005 3.443039 2.177503 3.909460 1.097144 5.160162 3.437655 2.174336 5.445006 6.922077 4.776320 8.944129 9.517692 5.187402 5.528850 5.896859 4.817161 2.604315 2.798236 5.006378 0.000000 3.861976 2.328623 2.078845 4.614893 3.781148 2.584649 3.456896 4.727764 4.583942 6.108074 5.884795 1.098248 7.134875 7.038745 2.097189 2.485591 3.443964 4.842826 6.193452 3.719068 4.487270 2.148830 3.272652 3.886377 3.715921 6.526418 6.153166 0.000000 10.734714 10.305528 6.251674 8.441904 4.737988 5.884886 5.455872 3.450953 3.932367 2.177357 3.438156 7.567554 1.095379 2.182697 8.447933 9.833193 8.333618 12.147184 13.015503 5.192390 4.799369 6.827407 5.854119 5.922975 5.873778 2.507258 4.344838 8.168997 0.000000 9.803089 9.903512 5.951678 6.958268 5.454841 6.136935 4.695463 3.934302 3.447562 3.437661 2.174926 7.159064 2.182958 1.095203 7.688363 9.160549 7.173792 11.284681 11.915870 5.948074 5.934867 7.219403 6.049572 4.837970 4.910823 4.346109 2.502011 8.018775 2.518787 0.000000 2.119747 2.690040 6.361882 5.414187 8.342066 7.369058 7.111338 9.033744 8.508255 10.396163 9.474992 5.039590 11.195603 10.775795 4.074205 2.701993 4.673870 1.105291 2.201456 7.936983 9.172594 6.981862 8.045665 7.313046 6.653055 10.930961 9.322566 4.869955 12.250867 11.560951 0.000000 2.119850 2.699780 6.372607 5.398811 8.555545 7.340480 7.142530 9.233555 8.626296 10.643640 9.578410 5.039938 11.424989 10.939409 4.077776 2.708276 4.668218 1.105284 2.201006 8.371056 9.337834 6.954469 7.797128 7.101205 6.876916 11.221346 9.360127 4.856539 12.509788 11.711421 1.789723 0.000000 3.393056 4.887053 8.262536 6.211270 10.483509 9.419801 8.755043 10.985066 10.229933 12.354416 10.992640 6.985228 12.987770 12.355892 5.771851 4.580645 5.878011 2.166058 1.105499 10.183589 11.372029 9.155072 9.952977 8.711054 8.225378 13.011208 10.616431 7.006901 14.061220 13.007882 2.552057 2.551535 0.000000 2.669648 4.666079 7.361174 4.850867 9.740917 8.619070 7.658495 10.065608 9.157606 11.427606 9.795819 6.191099 11.941332 11.187111 4.876106 3.993091 4.691529 2.177283 1.103175 9.591382 10.672319 8.521865 9.026438 7.443030 7.160707 12.179815 9.312420 6.429336 13.022844 11.770294 3.114159 2.548747 1.792520 0.000000 2.669740 4.660900 7.352343 4.868021 9.554683 8.643892 7.629807 9.883295 9.047010 11.198185 9.695154 6.191257 11.722705 11.027690 4.873478 3.989205 4.697354 2.177342 1.103177 9.215929 10.528746 8.544741 9.242213 7.645488 6.946564 11.913612 9.274959 6.439957 12.775014 11.621049 2.549405 3.113887 1.792543 1.787625 0.000000 C15H16N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:19,18,13,14,10,11,5,6,17,7,12,8,9,15,16,4,3,2,1/CRV:3.3,4.3,5.3,6.3,9.2,11.3,12.3,13.3,14.3,15.3,16.1,18.1/rA:35OO1NN1CCCC3C3C3C3C3C3C3C3C3C2CCHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s3;s5;s7s8;s8;s9;s3;s10;s11s13;s12;s1s2s15;s4s15;s1;s18;s5;s5;s6;s6;s7;s7;s10;s11;s12;s13;s14;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0243995 0.1510332 0.1341218 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= 10731 NPrTT= 55062 LenC2= 9064 LenP2D= 29144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.32D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -839.722664413638 -839.619521734152 0.103142679485 -839.907210576746 -0.287688842594 -839.965280367886 -0.058069791140 -840.027647896034 -0.062367528148 -840.036859218495 -0.009211322461 -840.038321093089 -0.001461874594 -840.038464208752 -0.000143115663 -840.038499332285 -0.000035123532 -840.038505882339 -0.000006550054 -840.038549399874 -0.000043517535 -840.038549525213 -0.000000125339 -840.038549582092 -0.000000056879 -840.038549678749 -0.000000096658 -840.038549716823 -0.000000038074 -840.038549718268 -0.000000001445 -840.038549718496 -0.000000000227 -840.038549718507 -0.000000000011 -840.038549718501 0.000000000005 -840.038549719 19 8.358312739099e+02 -4.564146789343e+03 1.584402962354e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922995. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 5.06D+02 1.53D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 2.96D+02 4.34D+00. 105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 2.29D+00 1.21D-01. 105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.76D-03 4.96D-03. 74 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 3.46D-07 1.09D-04. 8 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 4.28D-11 7.22D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 5.43D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 504 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.960 -3.951 190.857 -1.682 5.822 96.430 430.620 -20.438 424.045 -3.671 18.511 157.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2249S 2018-02-23T21:28:31.000+01:00 -18.79502 -18.74612 -14.07006 -13.99607 -10.02239 -9.97350 -9.96402 -9.95841 -9.94916 -9.93843 -9.93727 -9.93353 -9.93132 -9.92657 -9.91821 -9.91809 -9.91786 -9.91759 -9.88733 -0.99595 -0.91757 -0.91089 -0.81978 -0.79931 -0.75233 -0.73156 -0.71775 -0.69322 -0.68052 -0.64757 -0.61059 -0.58226 -0.56457 -0.55988 -0.52948 -0.51608 -0.49729 -0.48118 -0.46433 -0.45078 -0.43639 -0.42730 -0.41719 -0.41472 -0.40801 -0.39599 -0.38461 -0.38158 -0.37779 -0.37239 -0.36076 -0.35485 -0.34755 -0.34185 -0.32693 -0.32206 -0.31546 -0.30942 -0.30432 -0.29514 -0.28940 -0.28721 -0.28258 -0.24530 -0.23567 -0.23088 -0.22061 -0.19589 -0.07460 -0.05332 -0.04760 -0.01799 -0.00822 0.05481 0.06512 0.07155 0.07429 0.08255 0.08669 0.09244 0.09548 0.10117 0.10217 0.11437 0.12380 0.12830 0.13240 0.14336 0.14764 0.15535 0.16217 0.16527 0.17116 0.17403 0.18137 0.18190 0.19439 0.19606 0.20002 0.20281 0.21239 0.21460 0.22668 0.23075 0.23395 0.25535 0.25839 0.26180 0.27645 0.27819 0.27869 0.28617 0.29406 0.30173 0.30596 0.31138 0.31475 0.32569 0.33403 0.33635 0.34701 0.35157 0.35965 0.36294 0.36474 0.36785 0.37509 0.38134 0.38845 0.39493 0.40012 0.40507 0.41404 0.41938 0.42663 0.43480 0.44032 0.44869 0.45050 0.47144 0.47765 0.47936 0.49873 0.51793 0.53234 0.53616 0.54679 0.56257 0.56821 0.58487 0.61106 0.61705 0.62858 0.64348 0.65843 0.67341 0.69926 0.72707 0.73086 0.74093 0.75785 0.76844 0.79326 0.82170 0.85988 0.86286 0.86338 0.87389 0.88064 0.89053 0.90877 0.93629 0.94239 0.95553 0.97422 0.97570 0.99329 1.00228 1.01517 1.05019 1.06466 1.07191 1.07583 1.08135 1.08733 1.09615 1.12011 1.13120 1.14271 1.18402 1.19837 1.22321 1.23051 1.27118 1.28453 1.30222 1.36520 1.37788 1.43308 1.45380 1.53208 1.66825 1.77014 22.29136 22.34848 22.49795 22.50789 22.54419 22.55218 22.56776 22.61117 22.62749 22.63819 22.65665 22.67972 22.69178 22.71563 22.77741 31.49396 31.51804 41.52388 41.56739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N N 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 -0.267754 -0.289058 -0.083688 -0.064403 -0.542628 -0.412185 -0.488286 0.293553 0.258811 -0.409766 -0.360730 -0.154841 -0.235576 -0.245131 0.053750 0.209389 -0.191446 -0.224598 -0.670809 0.241767 0.227610 0.231376 0.243402 0.261159 0.278319 0.236931 0.243905 0.268291 0.232479 0.234149 0.226166 0.226049 0.206548 0.233734 0.233512 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 O O N N C C C C C C C C C C C C C C C -0.267754 -0.289058 -0.083688 -0.064403 -0.073252 0.062592 0.051192 0.293553 0.258811 -0.172835 -0.116825 0.113450 -0.003097 -0.010982 0.053750 0.209389 -0.191446 0.227618 0.002985 0.00000 1.58594449e+00 -1.26375471e+00 9.54401336e-02 2.79959946e+02 -3.95128260e+00 1.90857321e+02 -1.68188118e+00 5.82175884e+00 9.64301415e+01 -6.1069 -0.0006 0.0006 0.0008 3.1577 9.6668 18.0911 30.9180 44.1071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0019 30.7763 44.0661 57.3471 68.5798 99.6587 110.1601 120.3800 156.3429 165.2610 194.9057 214.7763 234.3578 255.5124 283.1974 326.9471 344.4585 382.2113 400.3570 425.3096 441.9430 452.8739 482.8372 502.1824 529.1444 572.4327 578.5159 636.8540 715.4669 715.9377 730.5436 735.8874 756.7079 787.0059 795.3720 799.0363 855.0906 869.6904 875.3020 929.8208 942.7185 967.1303 985.1275 992.8378 997.5836 1021.9574 1037.6621 1051.7853 1073.6826 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