Gaussian 09 GINC-KIMIK2029 CBGUSER 000249511 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,12,11,10,8,5,7,6,3,9,4,2,1/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s3;s2s6s7;s8;s10;s11;s12;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s1;s12;s12;s2;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7173.inp" -scrdir="/scratch/" chk=000249511.chk nprocshared=4 mem=7GB #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 000249511 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 16 16 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 30 9 33 4 5 8 15 6 16 7 17 18 9 19 20 9 21 22 10 23 24 25 11 26 27 12 28 29 13 31 32 14 34 35 36 37 38 1.4351 0.9764 1.444 0.9734 1.5485 1.5407 1.5391 1.1188 1.5363 1.1157 1.53 1.1075 1.1066 1.5351 1.1066 1.1079 1.5336 1.1069 1.1094 1.5346 1.1104 1.1066 1.1121 1.5349 1.1076 1.1069 1.5344 1.1075 1.1069 1.5353 1.1068 1.1071 1.5271 1.1075 1.1077 1.0957 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 4 9 4 4 4 5 5 8 1 1 1 3 3 6 3 3 3 7 7 17 4 4 4 9 9 19 5 5 5 9 9 21 3 3 3 10 10 23 2 2 2 6 6 7 8 8 8 11 11 26 10 10 10 12 12 28 11 11 11 13 13 31 12 12 12 14 14 34 13 13 13 36 36 37 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 30 33 5 8 15 8 15 15 3 6 16 6 16 16 7 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 6 7 25 7 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 31 32 31 32 32 14 34 35 34 35 35 36 37 38 37 38 38 111.0796 111.0096 110.7272 110.6934 107.3916 110.9405 107.9429 109.0227 111.7571 109.734 101.3269 111.9496 110.9176 110.6824 111.2545 109.7379 110.2736 109.4596 110.3952 105.5607 112.2372 108.9894 109.8493 110.3143 109.2696 105.9895 111.0631 110.9474 110.9152 109.625 109.0724 105.0331 112.179 109.3925 109.9687 109.6986 109.4812 105.928 109.6415 103.6169 107.6858 112.7831 111.033 111.6925 111.2905 109.8977 110.0491 109.6311 109.8216 106.0136 111.4142 109.7794 109.9516 109.8475 109.8796 105.8163 111.4707 110.007 109.9445 109.7772 109.7444 105.7375 111.7134 109.8758 109.8381 109.7119 109.6988 105.8333 111.1817 111.627 111.6008 107.4255 107.4024 107.3742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 30 30 30 33 33 33 5 5 5 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 5 5 5 15 15 15 1 1 1 3 3 3 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 8 8 8 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 11 31 31 31 32 32 32 12 12 12 34 34 34 35 35 35 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 4 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 6 16 6 7 25 1 6 16 1 6 16 1 6 16 7 17 18 7 17 18 7 17 18 10 23 24 10 23 24 10 23 24 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 2 7 25 2 7 25 2 7 25 2 6 25 2 6 25 2 6 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 31 32 13 31 32 13 31 32 14 34 35 14 34 35 14 34 35 36 37 38 36 37 38 36 37 38 55.5375 -69.2642 173.7009 57.9018 178.5333 -63.0147 -69.3 54.2596 178.4324 54.1648 177.7244 -58.1028 173.0743 -63.3662 60.8066 -56.8945 -178.1819 65.9461 179.7832 58.4958 -57.3762 60.3932 -60.8941 -176.7662 78.4054 -43.5595 -159.5007 -158.2529 79.7822 -36.159 -39.5124 -161.4773 82.5816 73.1423 -49.3608 -165.0787 -51.5481 -174.0512 70.2309 -175.8522 61.6447 -54.0732 56.5527 178.7483 -64.9165 178.0026 -59.8018 56.5334 -66.218 55.9776 172.3128 166.3578 51.4581 -74.7719 -71.8926 173.2077 46.9777 44.2485 -70.6512 163.1188 -172.2858 -53.8048 72.0708 64.7536 -176.7654 -50.8898 -49.7437 68.7373 -165.3871 179.7412 -58.6234 57.7613 -58.4687 63.1667 179.5514 57.37 179.0054 -64.6099 -179.738 58.3514 -57.6684 58.4715 -63.439 -179.4588 -57.6263 -179.5368 64.4434 179.9837 57.9674 -58.0849 -58.1453 179.8385 63.7862 57.8724 -64.1439 179.8038 -179.985 -57.9789 58.0517 -57.8362 64.17 -179.7994 57.9679 179.9741 -63.9954 -179.976 60.0821 -60.0812 57.9236 -62.0182 177.8184 -57.9326 -177.8745 61.9622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7714 LenP2D= 25073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.39D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00189 0.00286 0.00304 0.00368 0.00404 0.00445 0.00518 0.00543 0.00635 0.01113 0.01840 0.01987 0.03399 0.03411 0.03448 0.03479 0.03563 0.03660 0.03729 0.04212 0.04415 0.04620 0.04703 0.04770 0.04773 0.04797 0.04810 0.04835 0.04889 0.04987 0.05480 0.05492 0.05564 0.05686 0.06100 0.06377 0.07236 0.07916 0.08001 0.08196 0.08330 0.08376 0.08409 0.08430 0.08442 0.08594 0.08996 0.10019 0.12081 0.12254 0.12283 0.12312 0.12485 0.12836 0.14420 0.15762 0.15988 0.16000 0.16007 0.16233 0.16934 0.17612 0.18640 0.20288 0.21895 0.21905 0.21940 0.22589 0.23860 0.27224 0.27932 0.28017 0.28728 0.28920 0.28946 0.28974 0.29017 0.29060 0.29547 0.29799 0.31113 0.31692 0.32205 0.32359 0.32618 0.32747 0.32809 0.32831 0.32846 0.32854 0.32866 0.32879 0.32891 0.32924 0.32932 0.32940 0.32945 0.32948 0.33077 0.33308 0.34134 0.34160 0.34337 0.36526 0.40090 0.51759 0.52504 RFO step: Lambda=-1.92316661D-08. 1 2 0.00066657 0.00000048 0.00000046 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.80380 1.87280 2.78740 1.87352 2.93952 2.93609 2.92708 2.10245 2.92615 2.08433 2.92357 2.09089 2.10287 2.91762 2.09404 2.09474 2.89964 2.08888 2.09340 2.92016 2.09489 2.09810 2.10936 2.92069 2.09389 2.09934 2.92013 2.09785 2.09848 2.92145 2.09845 2.09798 2.91792 2.09642 2.09614 2.08946 2.09115 2.09099 1.89678 1.90027 1.93200 1.96511 1.85229 1.94465 1.87461 1.89004 1.95569 1.94059 1.78965 1.94518 1.92203 1.90425 1.96143 1.90618 1.91460 1.91630 1.91931 1.84222 1.96264 1.89613 1.90765 1.92947 1.88494 1.88124 1.93332 1.93935 1.92122 1.91013 1.88667 1.87137 2.00209 1.89865 1.89157 1.90031 1.90224 1.86417 1.94607 1.86161 1.90338 1.94135 1.90611 1.90435 1.96822 1.91295 1.91282 1.89678 1.90744 1.86258 1.97787 1.90359 1.90943 1.90651 1.90743 1.85498 1.97802 1.90915 1.90728 1.90605 1.90503 1.85423 1.97217 1.90550 1.90389 1.91198 1.91219 1.85437 1.94739 1.93670 1.93664 1.88143 1.88127 1.87761 1.02731 -1.16245 3.08784 0.96036 3.08291 -1.14591 -1.26644 0.92081 3.03670 0.92313 3.11038 -1.05691 2.98797 -1.10797 1.00793 -0.95188 -3.08292 1.18901 3.13026 0.99922 -1.01204 1.06301 -1.06803 -3.07929 1.07966 -1.05300 -3.07370 -3.02084 1.12968 -0.89102 -0.96287 -3.09553 1.16695 1.25651 -0.88500 -2.93348 -0.93911 -3.08062 1.15409 -3.06533 1.07634 -0.97214 0.97881 3.10598 -1.10680 3.10410 -1.05191 1.01849 -1.15942 0.96775 3.03815 3.03895 0.96332 -1.13956 -1.12160 3.08596 0.98307 0.93264 -1.14299 3.03731 -3.09458 -0.96904 1.13488 1.04440 -3.11324 -1.00932 -0.98833 1.13721 -3.04205 3.06040 -1.10726 0.93135 -1.09103 1.02450 3.06311 0.93638 3.05191 -1.19267 3.12711 0.99935 -1.02287 1.00242 -1.12534 3.13562 -1.02399 3.13144 1.10921 -3.13179 1.02008 -1.00315 -1.00566 -3.13697 1.12299 1.01709 -1.11422 -3.13745 -3.14101 -1.00871 1.01077 -1.00797 1.12432 -3.13938 1.01228 -3.13862 -1.11913 -3.13883 1.04589 -1.04060 1.01569 -1.08277 3.11392 -1.01209 -3.11056 1.08614 0.00005 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 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 -0.00001 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 0.00001 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00015 0.00021 0.00025 0.00009 0.00016 0.00019 -0.00001 -0.00005 -0.00005 0.00002 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00020 -0.00015 -0.00010 -0.00028 -0.00022 -0.00017 -0.00034 -0.00029 -0.00024 0.00010 0.00005 0.00000 0.00008 0.00004 -0.00001 0.00017 0.00012 0.00007 0.00000 -0.00003 -0.00002 -0.00002 -0.00005 -0.00004 -0.00002 -0.00005 -0.00004 0.00028 0.00028 0.00026 0.00034 0.00034 0.00032 0.00033 0.00032 0.00030 0.00029 0.00030 0.00031 0.00031 0.00032 0.00033 0.00031 0.00032 0.00033 0.00020 0.00019 0.00019 0.00018 0.00017 0.00016 0.00017 0.00017 0.00016 -0.00012 -0.00011 -0.00011 -0.00012 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 0.00016 -0.00001 -0.00004 -0.00003 -0.00017 0.00005 0.00001 -0.00001 0.00003 0.00000 0.00008 0.00000 0.00002 -0.00005 -0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00011 0.00010 0.00003 0.00010 0.00005 -0.00009 -0.00005 -0.00004 -0.00002 -0.00005 -0.00008 0.00009 0.00005 0.00000 0.00001 -0.00003 0.00008 0.00006 -0.00009 -0.00002 0.00004 -0.00007 0.00002 -0.00003 0.00010 -0.00006 -0.00004 -0.00001 -0.00001 -0.00002 0.00009 0.00000 0.00010 0.00008 -0.00005 -0.00006 0.00000 -0.00009 0.00003 -0.00001 0.00008 0.00005 -0.00011 -0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00283 -0.00289 -0.00282 0.00053 0.00060 0.00058 -0.00013 -0.00014 -0.00004 -0.00014 -0.00016 -0.00006 -0.00011 -0.00013 -0.00003 0.00004 -0.00002 -0.00002 -0.00005 -0.00010 -0.00010 0.00008 0.00002 0.00003 -0.00118 -0.00124 -0.00115 -0.00114 -0.00119 -0.00110 -0.00127 -0.00132 -0.00124 0.00018 0.00024 0.00034 0.00018 0.00024 0.00034 0.00005 0.00011 0.00021 0.00000 -0.00006 -0.00007 0.00001 -0.00006 -0.00007 -0.00004 -0.00010 -0.00012 -0.00008 -0.00012 -0.00004 -0.00016 -0.00020 -0.00012 -0.00019 -0.00023 -0.00015 -0.00005 0.00001 -0.00011 0.00001 0.00007 -0.00005 -0.00003 0.00003 -0.00009 0.00001 -0.00004 0.00001 0.00014 0.00009 0.00014 0.00000 -0.00004 0.00000 0.00050 0.00052 0.00051 0.00055 0.00056 0.00055 0.00051 0.00052 0.00052 0.00025 0.00026 0.00026 0.00023 0.00024 0.00024 0.00023 0.00024 0.00024 0.00003 0.00004 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00022 -0.00021 -0.00022 -0.00023 -0.00023 -0.00024 -0.00022 -0.00021 -0.00022 2.80396 1.87278 2.78736 1.87348 2.93935 2.93614 2.92710 2.10244 2.92618 2.08432 2.92365 2.09089 2.10289 2.91757 2.09402 2.09476 2.89961 2.08887 2.09338 2.92017 2.09491 2.09811 2.10936 2.92070 2.09387 2.09934 2.92012 2.09785 2.09847 2.92146 2.09844 2.09797 2.91792 2.09641 2.09614 2.08946 2.09114 2.09098 1.89667 1.90036 1.93202 1.96521 1.85233 1.94456 1.87456 1.89000 1.95567 1.94054 1.78957 1.94527 1.92208 1.90425 1.96143 1.90614 1.91468 1.91635 1.91922 1.84220 1.96268 1.89606 1.90767 1.92944 1.88504 1.88118 1.93328 1.93934 1.92121 1.91011 1.88676 1.87137 2.00220 1.89873 1.89151 1.90024 1.90224 1.86409 1.94610 1.86159 1.90345 1.94140 1.90600 1.90431 1.96819 1.91294 1.91284 1.89677 1.90744 1.86262 1.97788 1.90357 1.90944 1.90650 1.90743 1.85499 1.97802 1.90913 1.90731 1.90605 1.90503 1.85422 1.97218 1.90551 1.90389 1.91198 1.91218 1.85436 1.94739 1.93670 1.93665 1.88142 1.88127 1.87761 1.02449 -1.16534 3.08502 0.96089 3.08351 -1.14533 -1.26656 0.92067 3.03666 0.92299 3.11022 -1.05697 2.98786 -1.10809 1.00790 -0.95184 -3.08294 1.18899 3.13021 0.99912 -1.01214 1.06309 -1.06801 -3.07926 1.07848 -1.05423 -3.07485 -3.02198 1.12849 -0.89212 -0.96414 -3.09685 1.16572 1.25669 -0.88476 -2.93314 -0.93892 -3.08038 1.15443 -3.06528 1.07646 -0.97192 0.97882 3.10592 -1.10688 3.10411 -1.05197 1.01842 -1.15945 0.96765 3.03804 3.03887 0.96320 -1.13960 -1.12177 3.08575 0.98295 0.93245 -1.14322 3.03717 -3.09463 -0.96903 1.13477 1.04441 -3.11317 -1.00938 -0.98836 1.13724 -3.04215 3.06040 -1.10730 0.93136 -1.09089 1.02459 3.06325 0.93638 3.05186 -1.19266 3.12762 0.99987 -1.02236 1.00297 -1.12478 3.13618 -1.02348 3.13196 1.10973 -3.13154 1.02034 -1.00288 -1.00543 -3.13673 1.12323 1.01732 -1.11398 -3.13721 -3.14097 -1.00867 1.01081 -1.00796 1.12435 -3.13936 1.01228 -3.13860 -1.11912 -3.13905 1.04567 -1.04083 1.01546 -1.08300 3.11368 -1.01231 -3.11077 1.08592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000006 0.005331 0.000667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.066483e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 30 9 33 4 5 8 15 6 16 7 17 18 9 19 20 9 21 22 10 23 24 25 11 26 27 12 28 29 13 31 32 14 34 35 36 37 38 1.4837 0.991 1.475 0.9914 1.5555 1.5537 1.5489 1.1126 1.5485 1.103 1.5471 1.1065 1.1128 1.5439 1.1081 1.1085 1.5344 1.1054 1.1078 1.5453 1.1086 1.1103 1.1162 1.5456 1.108 1.1109 1.5453 1.1101 1.1105 1.546 1.1105 1.1102 1.5441 1.1094 1.1092 1.1057 1.1066 1.1065 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 4 9 4 4 4 5 5 8 1 1 1 3 3 6 3 3 3 7 7 17 4 4 4 9 9 19 5 5 5 9 9 21 3 3 3 10 10 23 2 2 2 6 6 7 8 8 8 11 11 26 10 10 10 12 12 28 11 11 11 13 13 31 12 12 12 14 14 34 13 13 13 36 36 37 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 30 33 5 8 15 8 15 15 3 6 16 6 16 16 7 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 6 7 25 7 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 31 32 31 32 32 14 34 35 34 35 35 36 37 38 37 38 38 108.6773 108.8772 110.6952 112.5925 106.1282 111.4201 107.4071 108.2915 112.0529 111.1875 102.5395 111.4505 110.1241 109.1053 112.3814 109.2158 109.6985 109.7957 109.9682 105.5514 112.4511 108.6403 109.3005 110.5505 107.9991 107.7871 110.7713 111.1165 110.0778 109.4427 108.0983 107.2218 114.7114 108.7848 108.3788 108.8795 108.9903 106.8093 111.5014 106.6623 109.0554 111.2309 109.2121 109.111 112.7709 109.6037 109.5965 108.6777 109.288 106.7181 113.3236 109.0678 109.4022 109.2347 109.2879 106.2826 113.3323 109.386 109.2793 109.2084 109.1501 106.2393 112.9971 109.1772 109.0847 109.5483 109.5605 106.2477 111.5772 110.9645 110.9614 107.7978 107.789 107.5792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 30 30 30 33 33 33 5 5 5 8 8 8 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 5 5 5 15 15 15 1 1 1 3 3 3 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 8 8 8 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 11 31 31 31 32 32 32 12 12 12 34 34 34 35 35 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 4 4 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 6 16 6 7 25 1 6 16 1 6 16 1 6 16 7 17 18 7 17 18 7 17 18 10 23 24 10 23 24 10 23 24 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 2 7 25 2 7 25 2 7 25 2 6 25 2 6 25 2 6 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 31 32 13 31 32 13 31 32 14 34 35 14 34 35 14 34 35 36 37 38 36 37 38 36 37 58.8608 -66.6035 176.9202 55.0248 176.6377 -65.6559 -72.5615 52.7584 173.9902 52.8916 178.2115 -60.5567 171.1983 -63.4819 57.7499 -54.5385 -176.6383 68.1251 179.3509 57.2511 -57.9855 60.9061 -61.1937 -176.4303 61.8602 -60.3322 -176.11 -173.0815 64.7261 -51.0517 -55.1683 -177.3607 66.8615 71.9928 -50.7068 -168.0759 -53.8069 -176.5064 66.1244 -175.6306 61.6699 -55.6993 56.0818 177.9597 -63.4151 177.852 -60.27 58.3552 -66.4297 55.4482 174.0734 174.1191 55.1944 -65.292 -64.2631 176.8123 56.3259 53.4363 -65.4883 174.0253 -177.3061 -55.5219 65.0241 59.84 -178.3758 -57.8298 -56.627 65.1572 -174.2968 175.3478 -63.4416 53.3622 -62.5112 58.6994 175.5032 53.6507 174.8613 -68.3349 179.1704 57.2587 -58.6063 57.4347 -64.4771 179.658 -58.6702 179.418 63.5531 -179.4385 58.4465 -57.476 -57.62 -179.735 64.3425 58.2747 -63.8403 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,11,10,8,5,7,6,3,9,4,2,1/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s3;s2s6s7;s8;s10;s11;s12;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s1;s12;s12;s2;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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0.000000 8.030225 11.832247 7.893676 8.007213 9.246868 9.402946 10.468994 6.712744 10.549170 5.313523 4.283072 2.842038 2.197954 1.106502 7.980554 7.249095 9.398400 9.377240 9.666109 9.505417 11.403755 10.582745 6.834736 7.033464 10.708445 5.180035 5.501917 4.472374 4.815928 8.768217 3.161738 2.615335 12.026829 3.108300 2.548708 1.787307 1.785637 0.000000 2.0364470 0.1901599 0.1838945 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= 182 182 182 182 182 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7679 LenP2D= 24928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.36D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.879395924743 -620.989494709404 -0.110098784661 -621.269949972124 -0.280455262720 -621.275874133173 -0.005924161049 -621.280462519876 -0.004588386703 -621.280511785328 -0.000049265452 -621.280519129519 -0.000007344192 -621.280509050087 0.000010079433 -621.280509190119 -0.000000140032 -621.280509200640 -0.000000010521 -621.280509222446 -0.000000021806 -621.280509222773 -0.000000000327 -621.280509222786 -0.000000000013 -621.280509222791 -0.000000000005 -621.280509223 14 6.184739634538e+02 -3.322095326558e+03 1.144867515420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.65923750e-02 1.02376240e-01 3.51522114e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 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 1 1 1 1 1 1 1 1 0.008007222 -0.009580678 0.026202131 -0.016615310 0.008290641 -0.014443893 0.003521889 0.003057181 -0.002439493 0.005333281 -0.008850039 -0.015326556 0.000154268 0.004258008 -0.004508326 0.004090020 -0.004717240 -0.003757649 -0.004318651 0.004882959 0.003089109 0.000065502 -0.001093177 -0.001493631 -0.000524339 0.002534651 -0.005594997 0.000319116 0.002533164 0.005268590 -0.000924167 -0.004805622 -0.004073678 0.001882927 0.003520759 0.004619336 0.000988738 -0.000585924 -0.000298274 0.006022526 0.000567147 0.001478285 -0.000763212 0.000456169 0.004610591 -0.005476351 0.005685468 -0.004082283 0.001285935 -0.001020635 0.000795420 0.000050094 0.000703082 0.003532171 0.000261855 -0.000630670 0.002024302 -0.000980114 0.004185365 -0.001080240 -0.000934039 -0.001631992 0.001646714 0.001876781 -0.004110230 0.001599284 -0.000455921 -0.000736057 -0.001692033 0.000290696 0.001790513 -0.002137529 0.006263917 0.002696211 0.003397606 0.000781840 -0.000918565 0.000871526 0.000070871 0.001619495 -0.001583248 -0.000199843 -0.001378239 0.000893587 0.000041854 0.001853067 -0.001373764 -0.007443970 0.008597874 0.004055819 0.000120565 0.001653208 -0.001639551 -0.000204295 -0.001664443 0.001335848 -0.005562093 -0.014176635 0.003808183 -0.000763549 0.001149248 -0.000765424 -0.000964330 -0.000798995 0.000708345 0.006701144 0.001219405 0.002191327 -0.000610344 0.002100864 -0.006584926 -0.001390515 -0.006655337 0.000747319 0.026202131 0.005053405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -621.288297466390 -621.288339914933 -0.000042448543 -621.288339350308 0.000000564625 -621.288340171089 -0.000000820781 -621.288340175089 -0.000000004000 -621.288340176272 -0.000000001184 -621.288340176321 -0.000000000048 -621.288340176306 0.000000000015 -621.288340176 8 6.179819869441e+02 -3.303033185067e+03 1.135604721540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 -18.756850 -18.755586 -9.951241 -9.947595 -9.901864 -9.898962 -9.895739 -9.892451 -9.884688 -9.884282 -9.882934 -9.882293 -9.881668 -9.876166 -0.925294 -0.921119 -0.753219 -0.721202 -0.697593 -0.673188 -0.664573 -0.620392 -0.572329 -0.562773 -0.533640 -0.508477 -0.507182 -0.500563 -0.460391 -0.434327 -0.423410 -0.418027 -0.402838 -0.387984 -0.382637 -0.372672 -0.364896 -0.355675 -0.346871 -0.344130 -0.332686 -0.327946 -0.315054 -0.304242 -0.298839 -0.296321 -0.288666 -0.281426 -0.279804 -0.274403 -0.272375 -0.268575 -0.259573 -0.251495 -0.221688 -0.211173 0.025456 0.043526 0.082238 0.084635 0.093784 0.099914 0.108172 0.110641 0.117698 0.123982 0.132907 0.133919 0.139587 0.141431 0.149935 0.157471 0.162527 0.164027 0.169193 0.175188 0.176375 0.181946 0.184444 0.186276 0.191106 0.198398 0.203769 0.209988 0.217376 0.220018 0.226626 0.229572 0.236427 0.241117 0.245289 0.255973 0.268448 0.276508 0.282032 0.284496 0.300582 0.307932 0.312210 0.316167 0.325175 0.337205 0.339179 0.354524 0.363242 0.368461 0.372074 0.380632 0.384840 0.393487 0.418121 0.427619 0.432073 0.443906 0.449582 0.472036 0.479558 0.483317 0.493965 0.497287 0.514309 0.521464 0.537408 0.550151 0.556140 0.591753 0.609181 0.637276 0.670442 0.719014 0.757172 0.765121 0.791043 0.822420 0.838925 0.852807 0.861038 0.903657 0.913836 0.924453 0.937500 0.956236 0.972270 0.980252 0.999122 1.002387 1.007623 1.021810 1.042827 1.064546 1.071696 1.085611 1.096909 1.101486 1.109967 1.124825 1.148161 1.156496 1.163485 1.172071 1.178436 1.191367 1.200089 1.205189 1.234091 1.264737 1.297565 1.325841 1.386046 1.446352 1.451314 1.547812 1.729264 1.761248 22.443231 22.519029 22.563181 22.589502 22.605773 22.633597 22.657742 22.664313 22.679427 22.690018 22.695744 22.706914 41.514029 41.544586 29.118204 29.118373 15.960721 15.959983 15.958007 15.957675 15.955675 15.956754 15.957389 15.958931 15.957910 15.958056 15.958188 15.957728 2.480324 2.544330 1.448118 1.338304 1.401717 1.461281 1.469837 1.479762 1.496879 1.413451 1.467804 1.335537 1.181781 1.325251 1.454967 1.106072 1.333586 0.917085 1.055254 1.206610 1.046967 1.102285 1.281032 1.204962 1.134302 1.247434 1.170093 1.256382 1.217108 1.364958 1.323133 1.463737 1.308952 1.450226 1.465516 1.304601 1.398076 1.029810 1.584053 1.586452 2.140113 2.259257 1.492618 1.406990 1.150857 1.139438 1.005519 1.046938 1.441145 1.168532 1.225574 1.173779 1.095477 1.333199 1.246961 1.581762 1.419676 1.204446 1.008955 1.309477 1.343869 1.317279 1.304545 1.016557 1.389170 1.180048 1.241863 1.235009 1.392123 1.181572 1.335988 1.262858 1.292715 1.353228 1.630709 1.564486 1.385392 1.508578 1.744219 1.597758 1.337137 1.632697 1.501999 1.531292 1.195527 1.334848 1.666554 1.510046 1.419967 1.485782 1.959137 1.700820 1.587414 1.709104 1.502441 1.960944 1.968264 2.099667 2.379470 2.342410 2.136585 1.924093 1.982082 2.104974 2.541369 2.183827 2.540275 2.391614 2.161691 1.647202 1.935665 1.756022 2.086117 1.955662 2.285036 2.263582 2.065267 2.438461 2.558697 2.372685 2.656658 2.902321 2.982813 2.926095 3.085420 3.142746 3.043795 2.948206 2.935924 3.034743 2.632059 2.849176 3.008990 2.969384 2.935650 2.705350 2.846011 2.591926 2.783731 2.729089 2.682691 2.627480 2.662093 2.724911 2.731228 2.624851 2.664355 2.638849 2.672803 2.607785 2.691807 2.715102 2.768724 2.781758 2.972894 2.897976 3.020981 2.970124 4.820943 4.888794 57.419913 57.416981 57.413925 57.411984 57.413995 57.403694 57.368244 57.388061 57.387577 57.385225 57.381343 57.376452 105.848827 105.846192 6.179819869441D+02 PT2108.200S Sat Feb 3 11:06:02 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 H H H H H H H H -0.424658 -0.438756 -0.018793 -0.153324 -0.499863 -0.491930 -0.441804 -0.428705 -0.075323 -0.409139 -0.377126 -0.363939 -0.360494 -0.710482 0.189901 0.228820 0.222210 0.190111 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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 37 H 1S 2S 38 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13237 0.85943 0.94727 0.91478 1.24298 1.20992 0.97753 0.45497 0.44164 0.25857 1.13237 0.85942 0.94601 0.92546 1.07882 1.07509 1.27780 0.36136 0.29995 0.49119 1.17434 0.81407 0.72174 0.57141 0.86744 0.84923 0.89751 -0.00462 -0.00992 0.16321 1.17448 0.81401 0.73784 0.59563 0.91360 0.91840 0.69736 0.12203 0.14332 0.03408 1.17429 0.81420 0.71983 0.63693 0.85937 0.90007 0.89630 0.07771 0.20367 0.19413 1.17428 0.81413 0.72323 0.63995 0.86195 0.89737 0.91196 0.09405 0.16139 0.20575 1.17427 0.81418 0.72405 0.62046 0.88172 0.87076 0.91557 0.11884 0.10934 0.20176 1.17429 0.81415 0.72094 0.65011 0.85512 0.89333 0.90807 0.04825 0.16097 0.18327 1.17447 0.81412 0.74159 0.53316 0.74235 0.89861 0.89150 0.02470 0.07847 0.14292 1.17429 0.81420 0.72267 0.62474 0.86011 0.89876 0.89743 0.04977 0.17790 0.17453 1.17431 0.81421 0.72332 0.62348 0.85934 0.89015 0.90210 0.04750 0.16033 0.18147 1.17432 0.81423 0.72472 0.61280 0.85923 0.89109 0.89916 0.04122 0.16239 0.17671 1.17431 0.81428 0.72450 0.60697 0.85387 0.89237 0.90243 0.05509 0.15603 0.17709 1.17427 0.81436 0.72496 0.68418 0.88983 0.90011 0.90848 0.18003 0.20219 0.21870 0.51412 0.29088 0.52155 0.23963 0.51415 0.26728 0.51373 0.29718 0.51163 0.28044 0.50869 0.27837 0.51314 0.26269 0.51091 0.27487 0.51154 0.27939 0.51362 0.29805 0.51794 0.30865 0.51541 0.26731 0.51386 0.30126 0.51341 0.29329 0.51378 0.29991 0.49152 0.19013 0.51366 0.30003 0.51342 0.29645 0.48995 0.17824 0.51422 0.29172 0.51420 0.28978 0.51144 0.27364 0.51099 0.27977 0.51092 0.27869 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 H H H H H H H H -0.439468 -0.447467 -0.044400 -0.150752 -0.476509 -0.484057 -0.430964 -0.408511 -0.041876 -0.394414 -0.376212 -0.355864 -0.356941 -0.697103 0.195004 0.238820 0.218572 0.189093 0.207931 0.212935 0.224173 0.214219 0.209067 0.188330 0.173403 0.217278 0.184877 0.193293 0.186310 0.318349 0.186308 0.190136 0.331804 0.194061 0.196019 0.214927 0.209240 0.210388 0.00000 8.22041226e-02 1.30277432e-01 -2.62581834e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2089 0.3311 -0.0667 0.3972 -96.9461 -87.8438 -89.1801 5.8125 -5.5025 3.0189 -5.6228 3.4795 2.1433 5.8125 -5.5025 3.0189 13.0956 -1.3650 4.6968 -29.0556 -37.9038 34.5020 -12.0357 5.4918 -8.1303 -6.1073 -7577.5074 -567.9654 -290.8799 284.2053 -114.0543 33.1796 5.9700 -7.0444 5.2122 -1182.1728 -1245.3709 -165.2396 -0.6076 19.4126 -0.4431 0 -621.2883402 6.267E-9 1.662E-5 -4.1803916,2.5869342,1.5934574,4.321461,-4.0909663,2.2444516 C01[X(C12H24O2)] 0.0822041 0.1302774 -0.0262582 @ -0.000013672 -0.000014900 0.000069623 0.000033595 -0.000031777 0.000033507 -0.000019145 -0.000059512 0.000007299 0.000005618 0.000056904 -0.000065984 0.000012968 0.000014503 -0.000000470 0.000001765 0.000004928 0.000034148 -0.000011739 -0.000022284 -0.000008982 0.000001123 0.000000240 -0.000018106 -0.000030958 -0.000009695 -0.000025724 -0.000003761 -0.000005651 0.000000581 0.000003825 0.000009863 -0.000007063 -0.000001421 0.000004384 0.000000251 0.000001267 0.000005900 -0.000010698 -0.000004285 0.000006500 0.000001655 0.000001038 -0.000005696 -0.000001848 0.000006397 -0.000003963 0.000019710 -0.000001699 -0.000007757 -0.000020076 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AuxInfo=1/0/N:14,13,12,11,10,8,5,7,6,3,9,4,2,1/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s3;s2s6s7;s8;s10;s11;s12;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s1;s12;s12;s2;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000249511 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,12,11,10,8,5,7,6,3,9,4,2,1/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s3;s2s6s7;s8;s10;s11;s12;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s1;s12;s12;s2;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7889.inp" -scrdir="/scratch/" chk=000249511-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000249511 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 16 16 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 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000081 0.000022 0.024018 0.007693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.515428e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 928.1581261870 188 432 188 56 56 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,11,10,8,5,7,6,3,9,4,2,1/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s3;s2s6s7;s8;s10;s11;s12;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s1;s12;s12;s2;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.498486 0.000000 2.520745 4.334794 0.000000 1.483708 3.872892 1.555527 0.000000 3.144865 3.801715 1.553714 2.557714 0.000000 2.501959 2.495768 2.564968 1.548455 2.964419 0.000000 3.751640 2.414139 2.576441 2.999701 1.547088 2.540471 0.000000 2.982396 5.835511 1.548945 2.582668 2.563410 3.952664 3.948020 0.000000 3.143473 1.475026 3.003298 2.570498 2.536074 1.543939 1.534421 4.442352 0.000000 3.612912 6.791073 2.605453 3.151158 3.965425 4.586329 5.177431 1.545285 5.465367 0.000000 4.774492 8.249463 3.974665 4.597983 5.128095 6.083325 6.491308 2.573997 6.878680 1.545561 0.000000 5.794187 9.322460 5.186490 5.576056 6.493585 7.011049 7.753610 3.959744 8.011984 2.582202 1.545264 0.000000 7.065599 10.747327 6.525812 6.996296 7.708537 8.472055 9.062926 5.156536 9.396369 3.965940 2.582669 1.545966 0.000000 8.202137 11.868798 7.762996 8.090825 9.047933 9.511012 10.327898 6.499777 10.568900 5.158896 3.961264 2.576715 1.544095 0.000000 3.435500 4.442970 1.112569 2.149178 2.164740 2.784408 2.797384 2.172271 3.350663 2.804479 4.220282 5.265184 6.661103 7.800519 0.000000 2.031887 4.660248 2.194727 1.102978 3.514224 2.175383 3.982645 2.839527 3.511901 2.819215 4.275483 4.985911 6.467894 7.414534 2.463615 0.000000 4.134747 4.594260 2.184005 3.511923 1.106453 3.967165 2.185673 2.776498 3.494038 4.192548 5.165097 6.578804 7.686878 9.070490 2.493079 4.348432 0.000000 2.890898 4.172899 2.194971 2.867428 1.112794 3.403358 2.192631 2.792411 2.838902 4.277733 5.274787 6.707342 7.821174 9.215239 3.091892 3.882172 1.767131 0.000000 2.669204 2.800325 3.513042 2.173132 3.963566 1.108116 3.504119 4.747845 2.193811 5.216334 6.677973 7.482073 8.943725 9.894611 3.791026 2.504832 5.011201 4.220726 0.000000 3.442137 2.676165 2.851870 2.181997 3.376061 1.108491 2.805337 4.286140 2.161059 4.747202 6.290073 7.107711 8.615206 9.576092 2.615954 2.476146 4.198658 4.081472 1.790850 0.000000 4.536931 2.647693 3.538971 4.006566 2.201718 3.495062 1.105386 4.759651 2.169212 6.104773 7.324592 8.661762 9.904393 11.225865 3.813125 5.034841 2.542630 2.518146 4.338776 3.804564 0.000000 4.454790 2.601040 2.855517 3.393006 2.190285 2.801560 1.107778 4.274861 2.153532 5.328819 6.689356 7.853974 9.205905 10.403054 2.622726 4.186869 2.515841 3.108910 3.815308 2.610296 1.781612 0.000000 2.627584 6.064193 2.175780 2.817713 2.831032 4.236445 4.259381 1.108567 4.600893 2.173809 2.830586 4.257002 5.296746 6.691645 3.085097 3.190372 3.170339 2.605575 4.892513 4.810921 4.947982 4.825488 0.000000 3.982191 6.326476 2.171724 3.524929 2.714681 4.731935 4.172199 1.110268 4.994471 2.176509 2.762874 4.221390 5.235690 6.649150 2.530942 3.855852 2.463631 3.009070 5.634871 4.961196 4.840319 4.407741 1.781427 0.000000 2.862651 2.120555 3.411620 2.856746 2.812788 2.182641 2.173000 4.633556 1.116227 5.741857 7.048286 8.238073 9.550042 10.767254 4.040480 3.860258 3.819379 2.659045 2.503178 3.084214 2.484190 3.076826 4.520747 5.231884 0.000000 3.124277 6.675945 2.886721 2.840250 4.338210 4.290558 5.397388 2.182798 5.369398 1.108040 2.171030 2.796981 4.237477 5.259760 3.193513 2.243388 4.806238 4.557853 4.706315 4.538507 6.376191 5.617001 2.496241 3.092796 5.575521 0.000000 4.269905 6.809224 2.810516 3.444317 4.218682 4.663608 5.253713 2.184856 5.616965 1.110923 2.181105 2.817433 4.261225 5.285309 2.551160 2.996690 4.349784 4.779067 5.355977 4.559501 6.232307 5.170517 3.093097 2.565316 6.091862 1.780477 0.000000 4.602652 8.443962 4.269396 4.771535 5.266094 6.311512 6.695699 2.792062 7.010435 2.177660 1.110134 2.179567 2.808392 4.248472 4.765123 4.563988 5.369227 5.175933 6.831982 6.697304 7.452780 7.063854 2.593997 3.054493 7.003376 2.524898 3.094686 0.000000 5.457027 8.568309 4.234803 5.167080 5.187975 6.585685 6.600621 2.808086 7.219895 2.182243 1.110466 2.180503 2.814486 4.252527 4.376810 4.986747 4.985889 5.390950 7.307823 6.726176 7.351343 6.734256 3.184907 2.536713 7.438749 3.089894 2.534386 1.776741 0.000000 0.991042 4.224165 2.692378 2.031090 2.788910 2.731748 3.361676 3.225911 2.844451 4.188963 5.273545 6.446778 7.643983 8.874607 3.709741 2.867619 3.785532 2.257066 2.998326 3.759583 3.956558 4.248513 2.727522 4.056835 2.299358 3.891998 4.874207 5.014787 5.823999 0.000000 6.232295 9.346394 5.302399 5.755238 6.662212 7.070986 7.816120 4.259003 8.126574 2.816947 2.181763 1.110451 2.180076 2.802209 5.144967 5.095177 6.691442 7.048068 7.588192 6.993007 8.763877 7.758985 4.799635 4.443706 8.495784 3.128654 2.595825 3.096487 2.535579 6.919851 0.000000 5.493300 9.224974 5.323614 5.395491 6.717517 6.808519 7.890035 4.243500 7.933867 2.807577 2.180195 1.110202 2.179135 2.803132 5.472235 4.674093 6.976806 6.879944 7.123080 6.957052 8.843003 8.039866 4.425627 4.754623 8.110597 2.564733 3.138785 2.536304 3.096073 6.248265 1.776280 0.000000 4.603055 0.991421 4.878778 4.114635 4.539571 2.641245 3.285233 6.348934 2.026054 7.183059 8.659967 9.646767 11.095066 12.151747 5.026619 4.780082 5.426168 4.817266 2.531386 2.885538 3.572311 3.502740 6.515201 6.962098 2.417386 6.919651 7.229723 8.822046 9.084644 4.416188 9.691610 9.438105 0.000000 7.542378 10.994884 6.687670 7.382856 7.748402 8.840399 9.142099 5.276465 9.649362 4.254271 2.808737 2.178872 1.109375 2.182035 6.762691 6.958981 7.567678 7.898933 9.423861 8.940121 9.924513 9.239943 5.492124 5.119234 9.841395 4.773309 4.453736 3.127628 2.583864 8.032110 2.535273 3.093437 11.430475 0.000000 6.944188 10.890975 6.704110 7.105167 7.796258 8.630744 9.205120 5.264290 9.487072 4.247440 2.808145 2.177562 1.109228 2.182082 7.013845 6.655419 7.821637 7.750183 9.052236 8.910361 9.994564 9.476301 5.169688 5.392109 9.510782 4.423166 4.788990 2.576791 3.136956 7.461788 3.093214 2.530787 11.215279 1.774737 0.000000 9.109938 12.856457 8.689564 9.071319 9.907151 10.520853 11.240730 7.353843 11.528617 6.099345 4.781510 3.540540 2.205113 1.105694 8.764450 8.439827 9.874477 10.020088 10.915349 10.617910 12.099759 11.344298 7.475187 7.421161 11.685870 6.248614 6.275846 4.936181 4.942897 9.736131 3.819908 3.818908 13.158243 2.531484 2.530302 0.000000 8.557371 11.930347 7.881127 8.257857 9.207540 9.598825 10.414749 6.723519 10.697913 5.320519 4.284388 2.844482 2.198057 1.106586 7.761087 7.532432 9.187863 9.502323 10.019085 9.535579 11.343344 10.371938 7.084157 6.826109 11.006412 5.485593 5.212739 4.813346 4.473739 9.262617 2.616934 3.167846 12.230879 2.547429 3.108351 1.787476 0.000000 8.030226 11.832247 7.893677 8.007213 9.246868 9.402947 10.468995 6.712744 10.549171 5.313523 4.283072 2.842038 2.197954 1.106502 7.980554 7.249095 9.398400 9.377239 9.666110 9.505418 11.403755 10.582745 6.834737 7.033464 10.708445 5.180036 5.501918 4.472374 4.815929 8.768217 3.161739 2.615335 12.026830 3.108300 2.548708 1.787307 1.785637 0.000000 C12H24O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,11,10,8,5,7,6,3,9,4,2,1/rA:38OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s5;s3;s2s6s7;s8;s10;s11;s12;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s1;s12;s12;s2;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0364468 0.1901599 0.1838945 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= 8778 NPrTT= 43144 LenC2= 7679 LenP2D= 24928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.36D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.906379879040 -621.009362702114 -0.102982823074 -621.274218051081 -0.264855348967 -621.282945086805 -0.008727035723 -621.288146311038 -0.005201224234 -621.288192474485 -0.000046163447 -621.288200045285 -0.000007570800 -621.288295139209 -0.000095093925 -621.288295032996 0.000000106214 -621.288295327040 -0.000000294044 -621.288295334067 -0.000000007027 -621.288295336470 -0.000000002403 -621.288295336499 -0.000000000029 -621.288295336507 -0.000000000008 -621.288295337 14 6.179821989997e+02 -3.303033422823e+03 1.135604802300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 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= 17766 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210824. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 1.15D+02 2.77D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 7.22D+00 2.55D-01. 114 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 1.51D-02 1.21D-02. 114 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 3.69D-06 1.37D-04. 45 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 1.23D-10 7.33D-07. 3 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 5.37D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 504 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.628 -0.131 122.655 2.067 2.170 113.370 208.728 -0.047 202.153 3.903 -1.780 204.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1936S Sat Feb 3 11:14:22 2018 -18.75685 -18.75558 -9.95124 -9.94759 -9.90186 -9.89896 -9.89573 -9.89245 -9.88468 -9.88428 -9.88293 -9.88229 -9.88167 -9.87617 -0.92529 -0.92112 -0.75321 -0.72120 -0.69759 -0.67319 -0.66457 -0.62039 -0.57233 -0.56277 -0.53364 -0.50848 -0.50718 -0.50056 -0.46039 -0.43433 -0.42341 -0.41803 -0.40283 -0.38798 -0.38264 -0.37267 -0.36489 -0.35567 -0.34687 -0.34413 -0.33269 -0.32795 -0.31505 -0.30424 -0.29884 -0.29632 -0.28867 -0.28143 -0.27980 -0.27440 -0.27238 -0.26857 -0.25957 -0.25149 -0.22169 -0.21117 0.02546 0.04353 0.08224 0.08464 0.09379 0.09992 0.10818 0.11064 0.11770 0.12398 0.13291 0.13392 0.13959 0.14143 0.14994 0.15747 0.16253 0.16403 0.16920 0.17519 0.17638 0.18195 0.18445 0.18628 0.19111 0.19840 0.20377 0.20999 0.21738 0.22002 0.22663 0.22957 0.23643 0.24112 0.24529 0.25597 0.26845 0.27651 0.28203 0.28450 0.30059 0.30793 0.31221 0.31617 0.32518 0.33721 0.33918 0.35453 0.36325 0.36847 0.37208 0.38064 0.38484 0.39349 0.41814 0.42763 0.43208 0.44391 0.44959 0.47204 0.47956 0.48333 0.49397 0.49729 0.51431 0.52147 0.53741 0.55016 0.55615 0.59176 0.60920 0.63728 0.67045 0.71902 0.75718 0.76513 0.79105 0.82243 0.83893 0.85281 0.86105 0.90366 0.91384 0.92446 0.93750 0.95624 0.97227 0.98026 0.99912 1.00239 1.00762 1.02182 1.04283 1.06455 1.07170 1.08561 1.09691 1.10149 1.10997 1.12483 1.14816 1.15650 1.16349 1.17207 1.17844 1.19137 1.20009 1.20519 1.23409 1.26474 1.29756 1.32584 1.38605 1.44635 1.45131 1.54781 1.72927 1.76125 22.44324 22.51903 22.56318 22.58950 22.60578 22.63360 22.65774 22.66431 22.67943 22.69002 22.69574 22.70692 41.51403 41.54459 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 H H H H H H H H -0.439484 -0.447477 -0.044449 -0.150684 -0.476383 -0.484075 -0.431018 -0.408424 -0.041799 -0.394436 -0.376204 -0.355859 -0.356930 -0.697110 0.194992 0.238806 0.218555 0.189054 0.207933 0.212912 0.224165 0.214212 0.209045 0.188319 0.173379 0.217274 0.184871 0.193288 0.186309 0.318341 0.186305 0.190136 0.331803 0.194059 0.196014 0.214928 0.209240 0.210389 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 O O C C C C C C C C C C C C -0.121143 -0.115674 0.150544 0.088122 -0.068774 -0.063230 0.007359 -0.011060 0.131580 0.007710 0.003394 0.020582 0.033143 -0.062552 0.00000 8.24158328e-02 1.30924811e-01 -2.17187406e-02 1.68627835e+02 -1.31326061e-01 1.22655379e+02 2.06728748e+00 2.16986289e+00 1.13369564e+02 -18.1711 -5.4589 -0.0010 0.0002 0.0006 9.2630 23.2836 39.7429 50.6340 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3446 39.4929 50.5682 62.4715 100.4494 118.1229 129.9533 136.1701 160.6959 203.2141 231.9149 237.1940 238.5066 258.8390 279.2562 308.5526 337.1609 354.5584 382.2641 436.6373 449.3515 485.5912 511.4717 573.9189 657.3000 718.2516 725.5115 744.8153 780.4224 815.3253 860.4891 877.9593 887.4047 891.6421 930.6032 962.9817 971.4023 1000.3465 1011.8772 1015.2624 1034.1955 1038.5301 1059.4849 1071.1935 1080.0121 1084.8611 1097.7054 1119.2968 1129.4404 1151.0806 1178.6395 1193.5397 1211.4576 1227.1318 1236.9950 1241.4792 1254.9071 1265.3903 1273.3772 1280.7873 1284.4772 1295.5808 1297.0710 1309.8142 1321.9259 1330.5844 1341.4632 1342.4428 1352.7397 1356.1806 1363.7831 1374.3085 1387.8575 1398.9224 1449.9667 1450.8755 1460.7944 1463.6965 1471.3597 1471.9035 1477.3682 1478.6856 1480.8390 1487.5254 2902.7107 2938.9537 2949.5435 2951.0299 2952.2730 2956.1572 2962.5276 2967.5261 2971.0265 2980.1352 2986.3898 2991.8533 2998.8935 3010.8899 3026.2695 3031.7456 3040.7978 3042.5217 3056.8489 3059.9198 3067.5839 3070.2137 3549.9923 3550.3822 3.0434 1.9609 3.8560 3.1104 2.5360 2.1241 2.6191 3.0701 3.0127 4.1582 1.7858 1.1256 1.2679 2.5826 2.4858 1.2402 2.9976 3.2404 3.8145 2.5154 2.3213 3.3121 2.9019 2.6101 2.8704 1.2185 1.3201 1.6935 1.3294 1.8040 1.7367 1.8225 1.9082 1.6334 1.9962 2.4640 1.2888 4.4717 2.6483 3.0061 1.8452 1.3731 2.6943 1.7905 2.1485 1.8709 1.9413 2.1337 1.7903 1.5718 1.4608 1.6276 1.4565 1.3162 1.2785 1.3659 1.2783 1.4472 1.2478 1.1542 1.1045 1.2180 1.1678 1.3043 1.3543 1.3652 1.5027 1.4751 1.6654 1.5550 1.5188 1.1804 1.2172 1.6624 1.0885 1.0875 1.0688 1.0760 1.0817 1.0865 1.0436 1.0893 1.0821 1.0860 1.0829 1.0716 1.0589 1.0636 1.0737 1.0600 1.0618 1.0593 1.0366 1.0593 1.0960 1.0620 1.0973 1.1008 1.1021 1.0945 1.1027 1.1032 1.0871 1.1020 1.1007 1.0993 1.0657 1.0659 0.0008 0.0018 0.0058 0.0072 0.0151 0.0175 0.0261 0.0335 0.0458 0.1012 0.0566 0.0373 0.0425 0.1019 0.1142 0.0696 0.2008 0.2400 0.3284 0.2825 0.2762 0.4601 0.4473 0.5065 0.7307 0.3704 0.4094 0.5535 0.4770 0.7066 0.7576 0.8277 0.8854 0.7651 1.0185 1.3463 0.7165 2.6365 1.5976 1.8256 1.1628 0.8726 1.7819 1.2105 1.4766 1.2973 1.3782 1.5750 1.3456 1.2270 1.1957 1.3661 1.2595 1.1678 1.1526 1.2403 1.1860 1.3653 1.1921 1.1155 1.0737 1.2045 1.1575 1.3184 1.3943 1.4241 1.5932 1.5662 1.7955 1.6850 1.6643 1.3135 1.3813 1.9168 1.3484 1.3488 1.3438 1.3582 1.3798 1.3868 1.3420 1.4033 1.3980 1.4159 5.3758 5.4534 5.4279 5.4571 5.5139 5.4575 5.4906 5.4963 5.3909 5.5431 5.7590 5.6007 5.8143 5.8796 5.9467 5.9270 6.0072 6.0167 5.9851 6.0790 6.1025 6.1052 7.9130 7.9165 0.0318 0.0072 0.0143 0.0861 0.2743 0.1171 2.3680 5.2744 0.1666 1.2155 4.0754 22.0798 70.7758 18.6067 53.3525 125.0736 15.4747 1.0497 1.0630 0.6778 5.2351 5.8891 1.3119 7.7502 9.2241 6.5446 9.4235 3.1124 3.1987 9.2929 3.0493 19.6255 7.7881 3.9659 5.3438 50.0671 7.9914 18.7440 9.1760 69.5252 3.6268 4.5700 4.6611 26.9730 3.6310 6.9756 2.2802 5.6520 20.2136 27.6032 21.5603 1.7078 15.0111 0.8439 11.5702 5.3975 3.2323 3.5486 0.8262 0.0436 0.6164 0.3625 1.1711 2.8879 4.2826 0.1960 10.7204 2.7210 2.0360 3.0972 24.8940 12.6479 11.0310 2.3524 7.2161 1.8461 0.0759 0.1682 6.4310 11.0238 12.3119 4.0184 7.4047 21.2924 57.9861 11.2219 0.0810 7.8939 27.6910 5.1238 39.9841 147.0645 36.4034 32.9740 3.4506 28.7776 3.5032 2.4063 15.2567 13.5584 1.3426 180.1267 46.3624 42.0295 96.2532 56.6412 2.2003 2.6323 8 8 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 1 1 1 1 1 1 1 1 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