Gaussian 09 GINC-KIMIK2157 CBGUSER 000001964 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.1895999999998 0 1 AuxInfo=1/0/N:14,15,12,16,11,8,9,21,23,10,7,18,13,22,6,20,19,17,2,5,4,3,1/CRV:2.3,4.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1,22.1/rA:43OO1O1OOCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s8;s7;s2s9s11;s10;s12;s15;s1s3;s16;s17s18;s4s19;s18;s5s21;s20s22;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s21;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25548.inp" -scrdir="/scratch/" chk=000001964.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000001964 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 17 18 18 19 20 21 21 22 23 10 17 13 17 20 42 22 43 7 8 10 24 9 12 25 11 26 27 13 28 29 14 30 13 31 32 15 33 34 35 36 37 16 38 18 39 19 19 21 20 23 22 40 23 41 1.4496 1.3581 1.2307 1.2201 1.3636 0.9726 1.3618 0.9726 1.5726 1.5404 1.5599 1.0988 1.5369 1.5581 1.097 1.5235 1.0959 1.0966 1.5114 1.0958 1.0962 1.5268 1.0976 1.51 1.0947 1.095 1.4999 1.0974 1.0966 1.0961 1.0939 1.0928 1.3416 1.0878 1.4679 1.0858 1.484 1.4145 1.4006 1.3994 1.3944 1.3962 1.0886 1.3941 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 A78 A79 A80 A81 10 20 22 7 7 7 8 8 10 6 6 6 9 9 12 6 6 6 11 11 26 7 7 7 13 13 28 1 1 1 6 6 14 8 8 8 13 13 31 7 7 7 15 15 33 2 2 9 10 10 10 35 35 36 12 12 16 15 15 18 1 1 3 16 16 19 17 17 18 4 4 19 18 18 22 5 5 21 20 20 22 1 4 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 42 43 8 10 24 10 24 24 9 12 25 12 25 25 11 26 27 26 27 27 13 28 29 28 29 29 6 14 30 14 30 30 13 31 32 31 32 32 15 33 34 33 34 34 9 11 11 35 36 37 36 37 37 16 38 38 18 39 39 3 19 19 19 21 21 18 20 20 19 23 23 22 40 40 21 23 23 22 41 41 118.2303 109.3318 108.9478 112.4163 114.2269 107.2359 111.1719 105.4408 105.6342 112.6504 113.0483 109.0746 109.5958 105.9145 106.1 110.9488 110.8305 109.724 109.1969 109.2501 106.789 111.6786 110.752 110.3541 109.0156 107.6952 107.1916 109.6737 106.6819 109.2054 114.7426 109.0196 107.3803 110.6389 109.7081 110.5899 108.561 108.2974 108.9945 111.8446 110.0086 110.2909 109.474 108.6382 106.4265 121.4869 121.2307 117.273 109.7996 112.0089 112.0402 106.0796 107.858 108.7996 122.6383 116.2312 120.2637 121.3916 121.3573 116.472 127.3268 109.3767 123.2709 122.6512 118.3661 118.9583 122.9564 116.7656 120.2484 121.8972 118.1698 119.9183 120.4251 119.93 119.6427 119.8794 119.877 120.2434 120.1698 120.4704 119.3589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 17 17 17 10 10 42 42 43 43 8 8 8 10 10 10 24 24 24 7 7 7 10 10 10 24 24 24 7 7 7 8 8 8 24 24 24 6 6 6 12 12 12 25 25 25 6 6 6 9 9 9 25 25 25 6 6 6 26 26 26 27 27 27 7 7 28 28 29 29 1 1 1 6 6 6 30 30 30 8 8 31 31 32 32 7 7 33 33 34 34 12 12 38 38 15 15 39 39 1 1 3 3 16 16 21 21 16 16 19 19 17 17 18 18 4 4 19 19 18 18 40 40 5 5 21 21 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 10 17 17 20 20 22 22 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 22 22 22 22 23 23 23 23 6 14 30 3 19 19 23 21 23 9 12 25 9 12 25 9 12 25 11 26 27 11 26 27 11 26 27 1 14 30 1 14 30 1 14 30 13 28 29 13 28 29 13 28 29 15 33 34 15 33 34 15 33 34 13 31 32 13 31 32 13 31 32 2 11 2 11 2 11 35 36 37 35 36 37 35 36 37 2 9 2 9 2 9 16 38 16 38 16 38 18 39 18 39 19 21 19 21 18 20 18 20 17 20 17 20 22 40 22 40 4 23 4 23 22 41 22 41 5 23 5 23 20 41 20 41 -88.8141 146.3546 30.5946 -8.8324 169.3589 -179.6131 -1.0136 0.132 179.9651 3.6895 -121.2339 120.991 -124.1926 110.8839 -6.8911 119.1266 -5.7968 -123.5719 50.5018 -70.9897 171.3182 179.9804 58.4889 -59.2032 -66.0154 172.4931 54.801 -57.3597 62.6693 -176.8824 174.1258 -65.8452 54.6031 60.2427 -179.7283 -59.28 -49.5778 -171.2846 70.1807 77.2108 -44.496 -163.0308 -168.7349 69.5583 -48.9765 -56.2433 -178.1283 64.7748 177.1933 55.3083 -61.7885 63.2585 -58.6264 -175.7233 -58.411 -178.1618 61.5805 64.0339 -55.7168 -175.9746 -179.507 60.7422 -59.5155 -138.1368 42.9624 -15.4329 165.6662 100.5504 -78.3505 -56.6847 60.8983 -176.511 -178.3586 -60.7756 61.8151 60.2925 177.8755 -59.5338 -167.986 10.9179 -47.5485 131.3554 70.658 -110.4381 -71.3799 97.9713 50.8116 -139.8372 166.6485 -24.0003 160.4791 -9.0535 -8.4565 -177.989 -55.2589 126.5589 114.7607 -63.4215 -47.2325 134.744 131.0473 -46.9762 1.5028 179.46 179.6747 -2.3682 179.9189 -0.6232 1.6681 -178.874 -1.6721 179.7524 -179.7523 1.6722 -178.8786 0.7856 -0.2505 179.4138 179.5593 -0.2732 0.0998 -179.7327 179.7135 0.0455 -0.454 179.8781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 13882 LenP2D= 44256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.05D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00401 0.00482 0.00501 0.00641 0.00757 0.01129 0.01287 0.01591 0.01678 0.01777 0.01858 0.02097 0.02114 0.02139 0.02149 0.02159 0.02159 0.02165 0.02180 0.02197 0.02344 0.02599 0.02761 0.03158 0.03693 0.03830 0.03999 0.04342 0.04580 0.04654 0.04771 0.04905 0.05044 0.05209 0.05474 0.05562 0.05722 0.05820 0.06106 0.06197 0.07598 0.07923 0.08044 0.08734 0.08755 0.09451 0.09460 0.09505 0.10108 0.10810 0.11971 0.13550 0.15043 0.15753 0.15858 0.15970 0.15975 0.15995 0.16001 0.16015 0.16048 0.16529 0.16916 0.18145 0.20358 0.20621 0.21139 0.21783 0.22979 0.23272 0.24105 0.24284 0.24622 0.24830 0.25003 0.25019 0.25239 0.25574 0.26291 0.26878 0.26907 0.28501 0.28737 0.29714 0.30379 0.31014 0.31470 0.32889 0.33570 0.33948 0.33976 0.34013 0.34055 0.34075 0.34104 0.34129 0.34157 0.34168 0.34241 0.34342 0.34372 0.34521 0.34862 0.35014 0.35084 0.35210 0.35580 0.37063 0.40557 0.41965 0.44926 0.45869 0.46071 0.47904 0.50006 0.52202 0.52684 0.52807 0.52886 0.56220 0.88626 0.93244 RFO step: Lambda=-1.41308196D-06. 1 2 3 0.00249099 0.00000487 0.00000000 0.00000317 0.00000165 0.00000165 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 R39 R40 R41 R42 R43 R44 R45 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 A75 A76 A77 A78 A79 A80 A81 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.84685 2.65101 2.38019 2.36855 2.64368 1.86948 2.65040 1.86934 2.98180 2.93839 2.94489 2.09382 2.94134 2.97442 2.09125 2.91473 2.09222 2.09177 2.88440 2.08709 2.09879 2.89366 2.09349 2.89650 2.09016 2.09746 2.85154 2.09269 2.09288 2.08438 2.08655 2.08641 2.57168 2.07744 2.80132 2.07903 2.84177 2.70483 2.67952 2.68909 2.66530 2.66691 2.07339 2.66501 2.07006 2.03918 1.93890 1.93631 1.96376 1.99445 1.88839 1.91985 1.84047 1.84619 1.96137 1.96622 1.89030 1.91673 1.87861 1.84459 1.93201 1.93581 1.90958 1.90503 1.91895 1.86119 1.96444 1.94737 1.90199 1.90222 1.87349 1.87053 1.91573 1.82798 1.86898 2.03008 1.88367 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2.84602 2.65103 2.38038 2.36901 2.64374 1.86960 2.65041 1.86942 2.98191 2.93841 2.94521 2.09393 2.94158 2.97463 2.09128 2.91470 2.09226 2.09184 2.88438 2.08715 2.09887 2.89354 2.09356 2.89658 2.09028 2.09749 2.85099 2.09270 2.09296 2.08438 2.08658 2.08641 2.57168 2.07760 2.80135 2.07909 2.84137 2.70492 2.67941 2.68916 2.66534 2.66697 2.07339 2.66501 2.07007 2.03950 1.93881 1.93620 1.96364 1.99462 1.88853 1.91968 1.84050 1.84614 1.96136 1.96645 1.89029 1.91609 1.87856 1.84510 1.93191 1.93594 1.90968 1.90500 1.91885 1.86119 1.96464 1.94729 1.90206 1.90225 1.87330 1.87049 1.91566 1.82797 1.86929 2.02983 1.88323 1.93161 1.95449 1.96048 1.92632 1.89011 1.87951 1.84809 1.90747 1.88691 1.91387 1.93726 1.94196 1.87536 2.14459 2.13157 2.00701 1.91445 1.95059 1.93315 1.88250 1.88508 1.89620 2.17996 2.03166 2.05884 2.15547 2.08955 2.03459 2.14530 1.93990 2.19798 2.10378 2.08943 2.08975 2.13112 2.08091 2.07116 2.04090 2.12009 2.12101 2.09774 2.07975 2.10505 2.14450 2.02925 2.10944 2.07667 2.12668 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-0.00180 3.12089 3.12851 -0.01431 0.02599 -3.11684 3.13795 0.01474 -0.00249 -3.12570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000046 0.009978 0.002491 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.170664e-06 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 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 17 18 18 19 20 21 21 22 23 10 17 13 17 20 42 22 43 7 8 10 24 9 12 25 11 26 27 13 28 29 14 30 13 31 32 15 33 34 35 36 37 16 38 18 39 19 19 21 20 23 22 40 23 41 1.5065 1.4029 1.2595 1.2534 1.399 0.9893 1.4025 0.9892 1.5779 1.5549 1.5584 1.108 1.5565 1.574 1.1066 1.5424 1.1072 1.1069 1.5264 1.1044 1.1106 1.5313 1.1078 1.5328 1.1061 1.1099 1.509 1.1074 1.1075 1.103 1.1042 1.1041 1.3609 1.0993 1.4824 1.1002 1.5038 1.4313 1.4179 1.423 1.4104 1.4113 1.0972 1.4103 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-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 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 A75 A76 A77 A78 A79 A80 A81 10 20 22 7 7 7 8 8 10 6 6 6 9 9 12 6 6 6 11 11 26 7 7 7 13 13 28 1 1 1 6 6 14 8 8 8 13 13 31 7 7 7 15 15 33 2 2 9 10 10 10 35 35 36 12 12 16 15 15 18 1 1 3 16 16 19 17 17 18 4 4 19 18 18 22 5 5 21 20 20 22 1 4 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 42 43 8 10 24 10 24 24 9 12 25 12 25 25 11 26 27 26 27 27 13 28 29 28 29 29 6 14 30 14 30 30 13 31 32 31 32 32 15 33 34 33 34 34 9 11 11 35 36 37 36 37 37 16 38 38 18 39 39 3 19 19 19 21 21 18 20 20 19 23 23 22 40 40 21 23 23 22 41 41 116.8362 111.0908 110.9422 112.5154 114.2733 108.1968 109.9992 105.4509 105.7787 112.3784 112.6559 108.3064 109.8203 107.6365 105.687 110.6958 110.914 109.4106 109.1501 109.9476 106.6386 112.5544 111.576 108.976 108.9892 107.343 107.1734 109.7631 104.7354 107.0844 116.3151 107.9261 110.6438 111.983 112.316 110.3627 108.2969 107.6888 105.9058 109.2705 108.1251 109.6928 110.9889 111.254 107.4416 122.879 122.1283 114.9919 109.6833 111.762 110.7828 107.8431 108.0024 108.6476 124.8495 116.4283 117.9932 123.5227 119.7065 116.5665 122.9141 111.1453 125.9402 120.5486 119.7153 119.723 122.111 119.2096 118.6792 116.9467 121.4653 121.5197 120.1966 119.1603 120.6059 122.8611 116.2796 120.8593 118.9869 121.8611 119.1433 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 17 17 17 10 10 42 42 43 43 8 8 8 10 10 10 24 24 24 7 7 7 10 10 10 24 24 24 7 7 7 8 8 8 24 24 24 6 6 6 12 12 12 25 25 25 6 6 6 9 9 9 25 25 25 6 6 6 26 26 26 27 27 27 7 7 28 28 29 29 1 1 1 6 6 6 30 30 30 8 8 31 31 32 32 7 7 33 33 34 34 12 12 38 38 15 15 39 39 1 1 3 3 16 16 21 21 16 16 19 19 17 17 18 18 4 4 19 19 18 18 40 40 5 5 21 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 10 17 17 20 20 22 22 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 22 22 22 22 23 23 23 6 14 30 3 19 19 23 21 23 9 12 25 9 12 25 9 12 25 11 26 27 11 26 27 11 26 27 1 14 30 1 14 30 1 14 30 13 28 29 13 28 29 13 28 29 15 33 34 15 33 34 15 33 34 13 31 32 13 31 32 13 31 32 2 11 2 11 2 11 35 36 37 35 36 37 35 36 37 2 9 2 9 2 9 16 38 16 38 16 38 18 39 18 39 19 21 19 21 18 20 18 20 17 20 17 20 22 40 22 40 4 23 4 23 22 41 22 41 5 23 5 23 20 41 20 -77.7145 156.7245 39.1947 -9.6605 170.1232 179.8472 -3.114 -0.1829 179.8687 4.2792 -120.4156 123.052 -122.0956 113.2096 -3.3228 120.373 -4.3219 -120.8542 49.6125 -71.7046 170.9306 178.2533 56.9363 -60.4285 -68.1172 170.5657 53.2009 -57.7559 60.8783 -174.136 174.5713 -66.7946 58.1912 61.1523 179.7864 -55.2279 -51.3611 -174.2578 67.5951 74.8807 -48.0159 -166.1631 -170.5264 66.5769 -51.5702 -55.126 -176.0367 67.0827 178.7895 57.8788 -59.0018 62.9573 -57.9534 -174.834 -58.3094 179.573 61.6469 64.0435 -58.074 -176.0002 -179.31 58.5725 -59.3537 -136.4604 43.8481 -12.1256 168.183 103.6339 -76.0575 -54.5377 65.0136 -173.6711 -175.8783 -56.327 64.9884 60.5308 -179.9179 -58.6025 -168.9318 10.7622 -44.5454 135.1486 69.5608 -110.7452 -85.4795 84.5064 33.671 -156.343 153.2541 -36.7599 160.2817 -14.3407 -9.5611 175.8165 -38.8461 142.4741 135.9321 -42.7477 -59.1534 121.0217 120.6223 -59.2025 -0.7431 179.0826 177.9366 -2.2377 -179.2979 -1.5011 2.0113 179.8081 -1.8189 -178.8559 178.3502 1.3132 -177.0294 1.8943 -0.1261 178.7976 179.2428 -0.8111 1.4781 -178.5757 179.8088 0.8554 -0.1408 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 296.1895999999998 AuxInfo=1/0/N:14,15,12,16,11,8,9,21,23,10,7,18,13,22,6,20,19,17,2,5,4,3,1/CRV:2.3,4.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1,22.1/rA:43OO1O1OOCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s8;s7;s2s9s11;s10;s12;s15;s1s3;s16;s17s18;s4s19;s18;s5s21;s20s22;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s21;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.430272 0.000000 2.311371 7.448132 0.000000 3.899554 9.957038 2.804196 0.000000 6.257622 11.175726 6.359265 4.751268 0.000000 2.461099 4.157492 3.504311 5.985223 8.198518 0.000000 3.010263 3.575315 4.568987 6.703032 7.983336 1.572633 0.000000 3.822193 3.644851 4.540498 7.184088 9.720803 1.540387 2.587179 0.000000 4.431868 2.396244 5.971761 8.207452 9.399168 2.587857 1.536941 2.753446 0.000000 1.449585 5.618174 2.805675 4.972910 7.692888 1.559874 2.630524 2.557661 3.764169 0.000000 4.983156 2.392078 5.593273 8.293836 10.422603 2.524233 2.952037 1.523453 2.579944 3.910671 0.000000 3.571091 3.910148 4.744856 6.687947 7.267363 2.611437 1.558128 3.724769 2.529084 3.674383 3.701037 0.000000 5.260988 1.230714 6.326554 8.839681 10.328953 2.954701 2.522425 2.494571 1.511382 4.393422 1.510045 3.172927 0.000000 2.388097 6.004061 4.119056 5.839560 8.415689 2.599592 3.200479 3.153927 3.945957 1.526785 4.544393 4.538620 4.809569 0.000000 2.981839 5.340206 3.844724 5.422852 5.875758 3.042469 2.533069 4.444725 3.871294 3.613574 4.731077 1.499851 4.525440 4.693777 0.000000 2.821598 6.365077 4.026059 4.943801 4.850301 3.771208 3.190985 5.282452 4.567734 3.861676 5.793171 2.493968 5.509667 4.699083 1.341586 0.000000 1.358057 7.187332 1.220109 2.793435 5.636775 3.219575 3.944618 4.531358 5.433917 2.409978 5.598144 4.109061 6.056601 3.589761 3.125108 3.013962 0.000000 2.880418 7.661916 3.547157 3.699358 3.668058 4.546412 4.368815 6.078135 5.843878 4.223754 6.784808 3.827110 6.730294 5.114540 2.450783 1.467943 2.546917 0.000000 2.320296 7.999991 2.382736 2.415407 4.154682 4.343546 4.648195 5.788564 6.182053 3.679264 6.711914 4.435386 6.950502 4.666108 3.124066 2.529071 1.483973 1.414499 0.000000 3.468989 9.362809 2.934351 1.363598 3.658510 5.605135 6.029494 6.976372 7.561839 4.773898 7.964163 5.814468 8.301577 5.673365 4.452644 3.801755 2.455769 2.439939 1.399371 0.000000 4.211842 8.804136 4.728589 4.161034 2.387054 5.924492 5.608079 7.459471 7.017245 5.593895 8.103871 4.901606 7.950275 6.381366 3.540216 2.463779 3.809688 1.400611 2.425071 2.798072 0.000000 4.928667 10.054606 5.023744 3.646254 1.361757 6.896021 6.790452 8.407670 8.252057 6.357905 9.162938 6.174360 9.149946 7.138970 4.751953 3.754530 4.275286 2.427266 2.792945 2.416922 1.396182 0.000000 4.632391 10.302372 4.287468 2.366185 2.385200 6.761652 6.968233 8.198254 8.488569 6.016341 9.101017 6.556643 9.303669 6.836320 5.119255 4.274909 3.748804 2.807637 2.418445 1.394358 2.419395 1.394080 0.000000 2.653955 4.452376 3.001444 5.615574 7.849532 1.098789 2.168995 2.116930 3.280677 2.136436 2.752085 2.540529 3.363500 3.493124 2.666585 3.616651 2.936751 4.268427 4.020089 5.236650 5.629680 6.549324 6.384045 0.000000 2.708036 4.433979 4.698098 6.477908 7.550613 2.191844 1.097008 3.311501 2.119020 2.604095 3.923482 2.139908 3.425320 2.798677 2.754444 2.921172 3.850879 4.048511 4.393975 5.747560 5.218319 6.391359 6.614604 2.910725 0.000000 4.159136 3.863033 5.203567 7.694090 10.243773 2.185027 2.931274 1.095886 2.781068 2.797299 2.149374 4.321690 2.761283 2.816197 5.126752 5.795670 5.080833 6.615330 6.333348 7.510973 7.983262 8.937696 8.731695 3.043352 3.398445 0.000000 4.085157 4.499769 4.285571 7.000262 10.002651 2.171505 3.528028 1.096582 3.844498 2.786352 2.150573 4.527529 3.440586 3.513659 5.014668 5.856540 4.557963 6.448253 5.938673 6.988749 7.844970 8.660397 8.286610 2.404203 4.209971 1.760026 0.000000 5.102083 2.526818 6.742574 8.811889 9.463345 3.535733 2.180906 3.836849 1.095768 4.655755 3.482022 2.655268 2.136399 4.780552 4.076625 4.679334 6.094317 6.072429 6.635273 8.030895 7.102253 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3.630400 3.954293 4.467655 6.632699 7.500894 2.623085 1.573994 3.743270 2.561544 3.705945 3.706635 0.000000 5.353933 1.259540 6.117909 8.813595 10.584065 3.011600 2.564163 2.549185 1.526359 4.434870 1.532764 3.201535 0.000000 2.405778 6.086875 4.173948 5.758182 8.569258 2.624685 3.218605 3.178955 3.954194 1.531258 4.576731 4.580148 4.863126 0.000000 2.981740 5.384709 3.515642 5.333948 6.124281 2.993115 2.514390 4.409478 3.886187 3.592948 4.706329 1.508971 4.544191 4.685783 0.000000 3.019986 6.482199 3.923333 4.935880 4.979414 3.912062 3.326759 5.430164 4.711291 4.071974 5.902030 2.544765 5.636000 4.934047 1.360875 0.000000 1.402854 7.171730 1.253385 2.791895 5.741169 3.169851 3.862617 4.517577 5.378200 2.479040 5.562860 3.986735 6.030433 3.682794 2.919890 2.984198 0.000000 3.038395 7.798885 3.571387 3.713714 3.755420 4.672341 4.475176 6.217375 5.964262 4.409121 6.907699 3.898033 6.865335 5.296597 2.505535 1.482393 2.568745 0.000000 2.398216 8.077464 2.458653 2.405481 4.238987 4.386258 4.670191 5.850281 6.223859 3.792332 6.764554 4.430820 7.018282 4.780344 3.065695 2.530435 1.503802 1.431335 0.000000 3.498980 9.468318 3.144769 1.398974 3.684615 5.651091 6.061074 7.040680 7.611925 4.860114 8.037910 5.846258 8.390729 5.743372 4.448112 3.820897 2.524868 2.455323 1.423007 0.000000 4.350411 8.985773 4.810093 4.215237 2.471191 6.072297 5.746647 7.621453 7.171532 5.775691 8.264797 5.036917 8.124898 6.546047 3.693868 2.508361 3.857512 1.417940 2.464103 2.817737 0.000000 5.022813 10.237353 5.175171 3.723056 1.402532 7.019888 6.908415 8.546166 8.387747 6.504385 9.314525 6.307422 9.317811 7.256530 4.894377 3.805294 4.340989 2.452593 2.837855 2.430215 1.411269 0.000000 4.692299 10.464941 4.502343 2.450771 2.389019 6.854958 7.054736 8.305993 8.592482 6.131775 9.227228 6.660260 9.447530 6.920852 5.211852 4.330199 3.834142 2.847907 2.472395 1.410415 2.454028 1.410262 0.000000 2.701963 4.555470 2.690722 5.522493 8.042643 1.108001 2.193028 2.136227 3.323286 2.143649 2.794789 2.563316 3.443198 3.520188 2.612179 3.710762 2.837322 4.370724 4.034179 5.269879 5.769717 6.672817 6.475753 0.000000 2.693453 4.524245 4.510418 6.352278 7.694561 2.193482 1.106641 3.341908 2.165885 2.593626 3.955179 2.155002 3.488353 2.810128 2.721538 3.066517 3.755287 4.126037 4.385170 5.732950 5.315669 6.457532 6.646899 2.916475 0.000000 4.204047 3.957275 5.077309 7.609980 10.440660 2.207412 2.961866 1.107153 2.802858 2.779822 2.173755 4.358637 2.821350 2.827678 5.110077 5.980314 5.093876 6.772624 6.410856 7.577075 8.153693 9.075294 8.834504 3.070953 3.447106 0.000000 4.140564 4.592610 4.126067 6.922023 10.193052 2.187942 3.550487 1.106915 3.869102 2.785001 2.183857 4.545757 3.504207 3.549384 4.969191 5.995293 4.562311 6.586004 6.003058 7.055184 8.003802 8.795757 8.392098 2.411264 4.239636 1.775631 0.000000 5.152388 2.579105 6.548948 8.763662 9.709803 3.568843 2.215121 3.865497 1.104439 4.664190 3.504068 2.728462 2.155603 4.775060 4.145439 4.825693 6.043136 6.196629 6.684620 8.091649 7.266475 8.564982 8.939840 4.190256 2.566390 3.875357 4.961816 0.000000 4.619967 3.037949 6.118346 8.387546 10.122846 2.899315 2.186415 2.796983 1.110634 3.726558 2.935853 3.510680 2.138678 3.504027 4.680923 5.366951 5.707938 6.505797 6.639813 7.970195 7.724715 8.875517 8.996209 3.845513 2.431883 2.389504 3.872784 1.782597 0.000000 2.115984 6.263325 2.434320 4.670289 8.255839 2.172221 3.562135 2.744617 4.614251 1.107828 4.185827 4.515164 5.019646 2.183615 4.274061 4.819709 2.590587 4.944041 4.057165 4.917673 6.302389 6.863723 6.284756 2.410143 3.674632 3.068025 2.516821 5.590890 4.565003 0.000000 6.007192 2.673134 6.233875 9.138826 11.735017 3.528351 4.005646 2.213145 3.384027 4.755103 1.106068 4.788073 2.153421 5.256683 5.809168 7.006878 6.527548 7.994173 7.790953 9.026453 9.360038 10.388393 10.252025 3.792200 4.940355 2.533258 2.548555 4.240488 3.526274 4.885984 0.000000 5.199291 2.814081 5.095636 8.051350 10.384942 2.811083 3.291133 2.191431 3.223838 4.254003 1.109929 3.587285 2.148290 5.199575 4.437134 5.740937 5.434433 6.706183 6.574388 7.821350 8.036107 9.064746 8.982544 2.605192 4.368583 3.098454 2.525957 4.029943 3.825589 4.411773 1.768678 0.000000 4.358822 4.107787 5.445367 7.350315 7.596880 3.559202 2.188219 4.600618 2.756293 4.543789 4.441550 1.107404 3.585236 5.182726 2.168047 2.755760 4.817738 4.231713 5.032275 6.429032 5.159844 6.522579 7.076276 3.648755 2.443582 5.061986 5.500980 2.465844 3.696605 5.454236 5.464661 4.416056 0.000000 4.396084 3.430697 4.783502 7.211341 8.221204 2.924576 2.208815 3.709257 2.790008 4.263727 3.283268 1.107503 2.864330 5.263218 2.171446 3.405472 4.571448 4.675330 5.120900 6.499584 5.800582 7.036305 7.347842 2.622912 3.079228 4.478101 4.434687 2.998614 3.848442 4.903929 4.306258 2.911781 1.785533 0.000000 2.582859 7.187953 4.310488 5.338393 8.349812 3.556774 4.186695 4.168449 5.021674 2.167751 5.621347 5.425763 5.961737 1.103006 5.295225 5.329662 3.764294 5.412633 4.738014 5.469187 6.556564 7.080352 6.614342 4.306093 3.646899 3.832215 4.364762 5.788226 4.560486 2.520601 6.278490 6.191064 6.009802 6.171608 0.000000 2.704103 5.827044 4.800188 6.260322 8.445356 2.887732 2.893498 3.575771 3.500354 2.194904 4.749303 4.260870 4.677766 1.104154 4.521634 4.641268 4.095371 5.186005 4.958143 6.019512 6.353303 7.192247 7.059859 3.867455 2.205033 3.158536 4.209711 4.130421 3.003513 3.112392 5.486160 5.427589 4.647477 5.068099 1.783852 0.000000 3.390614 5.909657 4.837883 6.630471 9.655321 2.937640 3.661468 2.911270 4.031408 2.182548 4.311968 5.150291 4.721720 1.104083 5.465914 5.879233 4.562130 6.325457 5.777884 6.728776 7.609080 8.329767 7.954135 3.894901 3.465577 2.257419 3.200319 4.937918 3.384402 2.525460 4.784817 5.080309 5.771612 5.682574 1.785600 1.793808 0.000000 2.994032 5.693295 2.754272 4.853385 6.231359 2.966168 3.039015 4.294465 4.426791 3.528573 4.639284 2.227594 4.814356 4.864195 1.099334 2.113034 2.507441 2.714694 2.855203 4.136539 3.955540 4.950059 5.036518 2.223874 3.427214 5.146528 4.624507 4.869973 5.200261 3.938364 5.702710 4.193014 3.104576 2.482963 5.424884 4.945203 5.586160 0.000000 3.642861 6.558059 4.926869 5.761810 5.178428 4.451676 3.523584 5.918393 4.700318 4.631485 6.320370 2.795956 5.801902 5.217166 2.132195 1.100174 3.901313 2.206051 3.395769 4.592243 2.805878 4.177652 4.917626 4.458572 3.054680 6.330008 6.620499 4.590437 5.312092 5.517566 7.412046 6.278484 2.574568 3.762852 5.622554 4.697515 6.161578 3.093878 0.000000 5.084126 9.026354 5.703473 5.312306 2.741024 6.561848 5.988082 8.102469 7.292267 6.439006 8.599345 5.116201 8.278223 7.146019 3.935372 2.707621 4.740035 2.174965 3.454338 3.914759 1.097190 2.184539 3.449159 6.297486 5.548458 8.619976 8.593757 7.221868 7.905153 7.075438 9.705084 8.370385 5.014779 5.872630 7.244646 6.809225 8.196682 4.390719 2.651568 0.000000 5.601535 11.521051 5.261327 2.731791 2.582339 7.821207 8.101558 9.231962 9.642709 7.006188 10.203352 7.743503 10.485992 7.747268 6.290592 5.425233 4.719391 3.943071 3.472875 2.195527 3.437599 2.166441 1.095428 7.431825 7.682045 9.746655 9.244345 10.013687 10.011606 7.060234 11.205799 9.949833 8.171640 8.412414 7.334513 7.943731 8.760658 6.059033 5.989788 4.342074 0.000000 4.745194 10.941728 3.936363 0.989284 4.799363 6.884594 7.597453 8.075190 9.118585 5.862432 9.219323 7.575430 9.802237 6.643506 6.237844 5.757006 3.778792 4.434637 3.249905 1.982891 4.683907 3.906645 2.507518 6.499629 7.299475 8.564619 7.852788 9.727524 9.357167 5.588609 10.103136 9.010423 8.261615 8.152947 6.137189 7.145034 7.506153 5.757755 6.540855 5.766538 2.363754 0.000000 6.755556 11.373568 7.072374 5.659186 0.989212 8.605331 8.224208 10.155263 9.591015 8.228373 10.782210 7.435054 10.581436 8.886388 6.142907 4.948444 6.206685 3.943064 4.714739 4.409543 2.535396 1.984294 3.233532 8.286527 7.725685 10.666818 10.516295 9.566993 10.135955 8.703525 11.880718 10.517236 7.393804 8.157993 8.748139 8.651552 9.976436 6.380590 4.978335 2.382152 3.555806 5.708718 0.000000 0.5754130 0.1394423 0.1225956 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= 258 258 259 259 259 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15931 NPrTT= 81546 LenC2= 13830 LenP2D= 44002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.83D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 258 259 259 259 260 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1072.15231644718 -1072.16236256373 -0.010046116551 -1072.44568029090 -0.283317727170 -1071.48949514660 0.956185144298 -1072.54059733228 -1.051102185684 -1072.62535796551 -0.084760633226 -1072.63163242871 -0.006274463206 -1072.63199646692 -0.000364038206 -1072.63207803531 -0.000081568394 -1072.63208292246 -0.000004887142 -1072.63212277289 -0.000039850436 -1072.63212308096 -0.000000308072 -1072.63212321483 -0.000000133862 -1072.63212352177 -0.000000306943 -1072.63212356028 -0.000000038512 -1072.63212356408 -0.000000003797 -1072.63212356416 -0.000000000087 -1072.63212356423 -0.000000000062 -1072.63212356422 0.000000000003 -1072.63212356 19 1.068937124498e+03 -6.474787269306e+03 2.348562988596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679442721. IVT= 242196 IEndB= 242196 NGot= 2818572288 MDV= 2149080688 LenX= 2149080688 LenY= 2149007347 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.97303679e-01 9.47691442e-02 1.02221001e+00 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007962818 0.002250154 0.021686209 -0.032795566 0.029963219 -0.011775362 -0.017250814 -0.036025319 -0.033205739 -0.017457853 -0.021014132 -0.001988362 0.029397736 -0.000585603 -0.001068554 0.005058573 0.000865396 0.001527659 0.004017192 -0.000819779 0.003092647 0.005979461 -0.003716813 -0.000022037 0.002297719 -0.000845103 -0.003598440 -0.025543604 -0.005524419 0.005355299 0.003800517 -0.006183394 0.007472277 -0.001203556 0.002855819 -0.005926500 0.013688008 -0.011509485 0.008409726 0.005098205 0.001596757 0.003540747 -0.013465869 -0.001556595 -0.001634863 0.004659710 -0.008486749 -0.000969617 0.026245444 0.035870908 0.009944465 0.011465984 0.005982241 0.005748429 -0.012711943 -0.008061768 -0.002500975 0.013995021 0.017918944 0.000677834 -0.005336873 0.003062197 0.002534906 -0.013842440 -0.007518922 -0.001450565 0.014893764 0.003620697 0.000184963 0.003495096 0.000503099 -0.006494858 0.006165486 -0.001575040 0.004051798 -0.003087236 -0.002345034 0.006075030 0.001934416 -0.006467890 -0.002427715 -0.002142257 0.004876498 0.001617107 -0.001940110 -0.005582771 0.006448370 0.001466774 -0.003558257 -0.008189640 -0.006954358 0.000497141 -0.005385954 0.000300500 0.001016173 -0.008537793 -0.003308785 0.004217687 0.005915791 -0.006947746 0.000746193 -0.004748707 0.003476736 -0.004401055 0.000988343 -0.002021486 0.006643082 0.003091098 -0.005871744 -0.002970818 -0.001122858 0.005177378 -0.003412793 -0.005771409 -0.002658393 0.006016689 0.006785522 -0.002159736 0.006280650 0.000571885 0.006758693 -0.001149274 -0.000272954 0.013825927 -0.007234725 -0.001886278 0.001464848 0.015762191 0.003259074 0.036025319 0.010345675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1072.65377607349 -1072.65391474177 -0.000138668273 -1072.65391231084 0.000002430925 -1072.65409076552 -0.000178454676 -1072.65408917297 0.000001592548 -1072.65409153593 -0.000002362957 -1072.65409162942 -0.000000093490 -1072.65409168408 -0.000000054664 -1072.65409169067 -0.000000006592 -1072.65409169113 -0.000000000463 -1072.65409169115 -0.000000000020 -1072.65409169115 0.000000000000 -1072.65409169 12 1.067500756697e+03 -6.428852760588e+03 2.326562594224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679442721. IVT= 242196 IEndB= 242196 NGot= 2818572288 MDV= 2149080688 LenX= 2149080688 LenY= 2149007347 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806596 -18.802008 -18.795367 -18.754346 -18.754029 -10.027624 -9.989213 -9.986798 -9.985391 -9.962163 -9.937623 -9.926094 -9.920697 -9.917143 -9.915647 -9.914777 -9.910459 -9.910447 -9.909928 -9.909902 -9.908644 -9.908044 -9.895892 -0.998550 -0.985486 -0.982567 -0.949326 -0.921798 -0.796378 -0.777161 -0.739678 -0.716020 -0.709128 -0.693590 -0.679960 -0.653271 -0.628467 -0.605306 -0.580581 -0.573707 -0.559207 -0.543725 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22.665550 22.678048 22.685196 22.701795 22.715610 22.752433 22.783024 41.494436 41.519296 41.547432 41.556564 41.574162 29.116854 29.116567 29.115192 29.116467 29.116940 15.955635 15.957000 15.955939 15.956916 15.959393 15.954623 15.952229 15.959025 15.953120 15.957756 15.953301 15.956752 15.953261 15.955923 15.955402 15.954960 15.956811 15.955648 2.464499 2.575203 2.591930 2.639040 2.798004 1.590944 1.362611 1.533654 1.575161 1.519806 1.753429 1.541643 1.568497 1.485507 1.740341 1.584520 1.604842 1.501133 1.667277 1.497590 1.486399 1.326100 1.412860 1.275664 1.782491 1.373157 1.234023 1.365041 1.323103 1.153721 1.894415 1.423225 1.451822 1.475960 1.545040 1.309130 1.362343 1.374724 1.454237 1.238500 1.532557 1.523565 1.738720 1.508800 1.367106 1.778165 1.833607 1.908468 1.404432 1.565668 1.825954 1.604462 1.539416 1.606058 1.583238 2.141355 1.767174 2.311282 1.436521 1.848546 2.281989 1.627017 1.952334 2.004379 1.883720 1.672193 1.457578 1.514665 1.645670 1.656691 1.255446 1.394070 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2.697915 2.949642 2.877809 2.864925 2.980574 2.843273 2.885425 2.785332 2.883380 3.004096 2.962714 2.758674 2.919130 2.735775 2.769398 2.803582 2.831206 2.774689 2.821396 2.733874 3.028951 2.871993 2.796548 2.766315 2.811780 2.967517 2.853063 2.863560 2.995145 2.930428 2.862817 2.891366 3.043236 2.963956 3.061781 3.320732 5.033636 5.032537 5.093871 5.203985 5.232722 57.407792 57.420055 57.405032 57.412957 57.403604 57.404914 57.405543 57.399999 57.409939 57.384479 57.394476 57.392638 57.388380 57.393433 57.398697 57.384884 57.398000 57.385267 105.846652 105.845426 105.844124 105.845083 105.839244 1.067500756697D+03 PT6220.200S 2017-04-11T00:44:19.000+02:00 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 36 37 38 39 40 41 42 43 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.240258 -0.186053 -0.194393 -0.391581 -0.412886 -0.051223 -0.063832 -0.469236 -0.597707 -0.037755 -0.539828 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80660 -18.80201 -18.79537 -18.75435 -18.75403 -10.02762 -9.98921 -9.98680 -9.98539 -9.96216 -9.93762 -9.92609 -9.92070 -9.91714 -9.91565 -9.91478 -9.91046 -9.91045 -9.90993 -9.90990 -9.90864 -9.90804 -9.89589 -0.99855 -0.98549 -0.98257 -0.94933 -0.92180 -0.79638 -0.77716 -0.73968 -0.71602 -0.70913 -0.69359 -0.67996 -0.65327 -0.62847 -0.60531 -0.58058 -0.57371 -0.55921 -0.54373 -0.52553 -0.50548 -0.48770 -0.47644 -0.46440 -0.46140 -0.45403 -0.44592 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0.85913 0.97840 0.85802 1.04373 1.13563 1.18560 0.28600 0.32550 0.40038 1.13253 0.85912 0.97515 0.86809 1.22676 1.05396 1.09382 0.40084 0.32578 0.28418 1.13231 0.85943 0.94982 0.89810 1.11772 1.03154 1.30629 0.32124 0.28762 0.51269 1.13231 0.85944 0.94878 0.89883 1.11839 1.03569 1.30109 0.38036 0.24202 0.51686 1.17433 0.81403 0.72073 0.59829 0.86296 0.84937 0.90349 0.03968 -0.00320 0.10769 1.17437 0.81406 0.72156 0.61195 0.85673 0.84610 0.89169 0.01097 0.03061 0.11446 1.17427 0.81417 0.71891 0.65901 0.85959 0.89211 0.91200 0.09172 0.15848 0.17469 1.17426 0.81408 0.72287 0.69496 0.86511 0.93443 0.88398 0.07608 0.24971 0.15376 1.17450 0.81391 0.74361 0.59585 0.69918 0.89974 0.92517 0.00898 0.11379 0.04841 1.17426 0.81414 0.72538 0.64249 0.91668 0.86733 0.89982 0.18632 0.12135 0.18228 1.17429 0.81413 0.72339 0.69069 0.87486 0.88831 0.90467 0.13544 0.17063 0.21280 1.17472 0.81387 0.79689 0.35448 0.77668 0.82944 0.81816 0.08213 0.08026 0.09441 1.17420 0.81429 0.72369 0.70499 0.92768 0.92724 0.86982 0.22369 0.23541 0.14498 1.17444 0.81392 0.75456 0.50707 0.90035 0.80066 0.87821 -0.00174 0.16745 0.10511 1.17437 0.81397 0.75021 0.53584 0.89723 0.85019 0.86798 0.07988 0.22359 0.16071 1.17460 0.81369 0.79799 0.31375 0.84848 0.79412 0.79855 0.12401 0.14653 0.07572 1.17440 0.81381 0.75895 0.43105 0.92451 0.90079 0.75973 -0.16235 -0.22641 0.17945 1.17422 0.81381 0.74239 0.47649 0.87896 0.89935 0.85975 0.00504 -0.07283 0.23737 1.17446 0.81382 0.77313 0.34577 0.96265 0.76488 0.79824 -0.04440 0.01318 0.19164 1.17425 0.81408 0.73643 0.57440 0.89754 0.92003 0.83860 0.15498 0.24419 0.28804 1.17448 0.81398 0.77773 0.30137 0.81801 0.90464 0.80126 -0.02171 -0.11075 0.17551 1.17423 0.81413 0.73712 0.56612 0.92072 0.89821 0.84728 0.13819 0.19571 0.27631 0.51653 0.23447 0.51780 0.24107 0.51579 0.28150 0.51297 0.26560 0.50888 0.24048 0.50621 0.26346 0.51194 0.24849 0.50708 0.24310 0.50546 0.24991 0.51251 0.26776 0.51355 0.25645 0.50780 0.24752 0.51083 0.26411 0.51006 0.27293 0.51657 0.23326 0.51386 0.25817 0.51263 0.24949 0.50780 0.24122 0.48306 0.15334 0.48339 0.15611 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 39 40 41 42 43 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.259280 -0.204951 -0.220238 -0.416754 -0.433766 -0.067374 -0.072501 -0.454955 -0.569240 -0.023130 -0.530045 -0.589195 0.178961 -0.745987 -0.100047 -0.353955 0.112547 0.446075 -0.014570 0.206632 -0.642527 0.365478 -0.568007 0.249009 0.241136 0.202714 0.221431 0.250640 0.230332 0.239570 0.249818 0.244625 0.219725 0.230001 0.244674 0.225063 0.217008 0.250165 0.227967 0.237878 0.250981 0.363596 0.360499 0.00000 1.04463309e+00 1.38632316e-03 1.05047907e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6552 0.0035 2.6701 3.7655 -142.0085 -126.8863 -137.7253 18.4844 -3.6394 1.9679 -6.4685 8.6537 -2.1853 18.4844 -3.6394 1.9679 253.9811 18.8505 -2.6369 92.1516 -115.1466 21.2708 -9.6252 4.9397 24.9241 3.8738 -9802.5559 -1750.1086 -667.8836 333.5636 -196.0444 95.1670 45.4009 6.7597 -2.6329 -1524.5782 -1571.7268 -433.0205 158.9548 11.9432 -20.0638 0 -1072.6540917 5.828E-9 1.09E-4 -4.8091394,6.4338303,-1.6246908,13.7427235,-2.7058212,1.4630709 C01 [X(C18H20O5)] 1.0446331 0.0013863 1.0504791 @ -0.000156470 -0.000208467 0.000235665 -0.000023908 0.000041405 -0.000025267 0.000071689 -0.000347518 -0.000196815 -0.000069329 -0.000065815 -0.000029292 0.000109556 0.000007315 0.000022686 -0.000058095 0.000065008 -0.000125669 -0.000024569 -0.000026353 0.000008357 -0.000029718 0.000020473 -0.000004518 -0.000041702 0.000056664 -0.000009028 0.000107059 -0.000026964 0.000013267 0.000065148 -0.000028555 0.000139681 0.000128602 0.000009368 -0.000060094 0.000087551 -0.000091173 0.000007017 0.000063977 0.000065718 0.000005122 -0.000059298 -0.000019101 -0.000007833 -0.000028370 -0.000019450 0.000073395 0.000098552 0.000865956 -0.000081392 0.000113388 0.000021759 0.000012320 -0.000190670 -0.000362384 -0.000073324 0.000179386 0.000190457 0.000120914 0.000009225 0.000020471 -0.000017873 -0.000180066 0.000008660 -0.000011198 -0.000003350 -0.000056355 -0.000015535 -0.000007151 -0.000029752 0.000074313 -0.000009906 -0.000013601 -0.000001129 -0.000009823 -0.000009719 -0.000003881 0.000001205 0.000008492 -0.000007439 0.000004352 -0.000021906 0.000021436 0.000005079 -0.000009306 -0.000006381 -0.000013816 0.000021975 -0.000041700 -0.000001526 -0.000005447 -0.000031407 -0.000034197 0.000000581 -0.000030499 -0.000008675 -0.000031176 0.000016863 -0.000029344 -0.000006808 0.000024517 -0.000025205 -0.000004150 -0.000008731 -0.000017264 -0.000016436 -0.000014488 0.000004307 0.000005166 -0.000011204 0.000021648 -0.000018636 0.000044131 -0.000003849 0.000007017 0.000001408 -0.000005982 -0.000024756 0.000000263 -0.000012720 0.000020897 -0.000009968 0.000005862 0.000018297 0.000001464 -0.000031584 -0.000011854 0.000001845 296.1895999999998 AuxInfo=1/0/N:14,15,12,16,11,8,9,21,23,10,7,18,13,22,6,20,19,17,2,5,4,3,1/CRV:2.3,4.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1,22.1/rA:43OO1O1OOCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s8;s7;s2s9s11;s10;s12;s15;s1s3;s16;s17s18;s4s19;s18;s5s21;s20s22;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s21;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000001964 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1895999999998 0 1 AuxInfo=1/0/N:14,15,12,16,11,8,9,21,23,10,7,18,13,22,6,20,19,17,2,5,4,3,1/CRV:2.3,4.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1,22.1/rA:43OO1O1OOCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s8;s7;s2s9s11;s10;s12;s15;s1s3;s16;s17s18;s4s19;s18;s5s21;s20s22;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s21;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27064.inp" -scrdir="/scratch/" chk=000001964-Freq.chk nprocshared=12 mem=21GB #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 000001964 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000854 0.000110 0.014869 0.003056 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.919940e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1962.1352452261 270 632 270 84 84 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 43 43 43 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 0 0 0 0 0 296.1895999999998 AuxInfo=1/0/N:14,15,12,16,11,8,9,21,23,10,7,18,13,22,6,20,19,17,2,5,4,3,1/CRV:2.3,4.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1,22.1/rA:43OO1O1OOCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s8;s7;s2s9s11;s10;s12;s15;s1s3;s16;s17s18;s4s19;s18;s5s21;s20s22;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s21;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.547914 0.000000 2.334491 7.242940 0.000000 3.788454 9.956341 3.004275 0.000000 6.392436 11.452699 6.547886 4.839346 0.000000 2.507123 4.239866 3.294019 5.897729 8.387684 0.000000 3.046624 3.642741 4.346887 6.620049 8.183408 1.577901 0.000000 3.876506 3.729098 4.358269 7.107214 9.922929 1.554932 2.605120 0.000000 4.477456 2.450214 5.763280 8.138481 9.621982 2.604330 1.556490 2.768008 0.000000 1.506488 5.687783 2.786603 4.906138 7.883224 1.558371 2.634387 2.550257 3.763612 0.000000 5.053957 2.447293 5.365515 8.243117 10.651886 2.547944 2.965477 1.542410 2.579925 3.922116 0.000000 3.630399 3.954293 4.467655 6.632700 7.500894 2.623085 1.573994 3.743269 2.561543 3.705946 3.706634 0.000000 5.353932 1.259541 6.117908 8.813596 10.584064 3.011599 2.564163 2.549185 1.526360 4.434870 1.532764 3.201535 0.000000 2.405778 6.086876 4.173948 5.758182 8.569258 2.624686 3.218605 3.178955 3.954194 1.531258 4.576731 4.580147 4.863126 0.000000 2.981739 5.384709 3.515643 5.333949 6.124281 2.993115 2.514390 4.409478 3.886187 3.592949 4.706329 1.508970 4.544190 4.685782 0.000000 3.019986 6.482200 3.923334 4.935880 4.979414 3.912062 3.326759 5.430164 4.711291 4.071974 5.902030 2.544765 5.636000 4.934047 1.360875 0.000000 1.402854 7.171730 1.253385 2.791896 5.741169 3.169850 3.862616 4.517577 5.378199 2.479040 5.562859 3.986735 6.030432 3.682794 2.919890 2.984198 0.000000 3.038395 7.798885 3.571388 3.713715 3.755420 4.672341 4.475175 6.217375 5.964261 4.409121 6.907699 3.898032 6.865335 5.296597 2.505535 1.482393 2.568745 0.000000 2.398215 8.077464 2.458653 2.405481 4.238988 4.386257 4.670191 5.850281 6.223858 3.792332 6.764553 4.430820 7.018281 4.780344 3.065695 2.530435 1.503802 1.431336 0.000000 3.498981 9.468318 3.144769 1.398974 3.684615 5.651090 6.061074 7.040680 7.611924 4.860114 8.037910 5.846258 8.390729 5.743372 4.448112 3.820897 2.524868 2.455324 1.423007 0.000000 4.350411 8.985774 4.810094 4.215237 2.471191 6.072297 5.746648 7.621454 7.171532 5.775691 8.264797 5.036917 8.124898 6.546047 3.693868 2.508361 3.857513 1.417941 2.464104 2.817738 0.000000 5.022813 10.237353 5.175171 3.723056 1.402533 7.019888 6.908415 8.546166 8.387746 6.504385 9.314524 6.307421 9.317810 7.256530 4.894377 3.805293 4.340989 2.452593 2.837855 2.430215 1.411269 0.000000 4.692299 10.464942 4.502343 2.450771 2.389019 6.854958 7.054737 8.305993 8.592482 6.131775 9.227228 6.660260 9.447530 6.920852 5.211852 4.330200 3.834142 2.847908 2.472396 1.410415 2.454028 1.410263 0.000000 2.701963 4.555471 2.690722 5.522494 8.042643 1.108001 2.193028 2.136227 3.323285 2.143650 2.794788 2.563316 3.443197 3.520188 2.612179 3.710763 2.837322 4.370724 4.034178 5.269879 5.769717 6.672817 6.475753 0.000000 2.693452 4.524245 4.510418 6.352279 7.694561 2.193483 1.106640 3.341908 2.165885 2.593626 3.955179 2.155002 3.488352 2.810129 2.721538 3.066516 3.755287 4.126036 4.385169 5.732950 5.315669 6.457532 6.646899 2.916475 0.000000 4.204047 3.957275 5.077309 7.609981 10.440660 2.207413 2.961866 1.107153 2.802859 2.779822 2.173755 4.358637 2.821350 2.827678 5.110077 5.980314 5.093876 6.772624 6.410856 7.577075 8.153694 9.075294 8.834504 3.070953 3.447107 0.000000 4.140564 4.592611 4.126066 6.922023 10.193052 2.187942 3.550487 1.106916 3.869102 2.785001 2.183857 4.545757 3.504208 3.549384 4.969191 5.995293 4.562311 6.586004 6.003058 7.055184 8.003802 8.795757 8.392098 2.411264 4.239637 1.775632 0.000000 5.152388 2.579105 6.548949 8.763662 9.709803 3.568843 2.215121 3.865497 1.104439 4.664190 3.504068 2.728462 2.155604 4.775060 4.145439 4.825693 6.043136 6.196629 6.684620 8.091650 7.266476 8.564982 8.939840 4.190256 2.566390 3.875357 4.961817 0.000000 4.619966 3.037949 6.118346 8.387546 10.122846 2.899315 2.186415 2.796982 1.110634 3.726558 2.935853 3.510679 2.138678 3.504027 4.680922 5.366951 5.707937 6.505796 6.639812 7.970195 7.724715 8.875517 8.996209 3.845513 2.431882 2.389503 3.872784 1.782597 0.000000 2.115985 6.263325 2.434319 4.670290 8.255839 2.172221 3.562135 2.744617 4.614252 1.107828 4.185827 4.515164 5.019646 2.183615 4.274062 4.819710 2.590587 4.944041 4.057165 4.917673 6.302390 6.863723 6.284756 2.410144 3.674632 3.068025 2.516820 5.590890 4.565003 0.000000 6.007191 2.673135 6.233874 9.138826 11.735016 3.528350 4.005645 2.213144 3.384027 4.755103 1.106067 4.788073 2.153421 5.256683 5.809167 7.006878 6.527547 7.994172 7.790952 9.026453 9.360038 10.388393 10.252025 3.792200 4.940355 2.533257 2.548555 4.240488 3.526273 4.885983 0.000000 5.199291 2.814081 5.095636 8.051351 10.384943 2.811084 3.291133 2.191431 3.223838 4.254004 1.109929 3.587285 2.148290 5.199576 4.437134 5.740938 5.434433 6.706183 6.574388 7.821351 8.036108 9.064746 8.982545 2.605192 4.368584 3.098455 2.525958 4.029944 3.825589 4.411773 1.768678 0.000000 4.358821 4.107787 5.445367 7.350316 7.596881 3.559202 2.188219 4.600618 2.756292 4.543790 4.441549 1.107404 3.585235 5.182726 2.168047 2.755760 4.817737 4.231713 5.032275 6.429033 5.159844 6.522579 7.076276 3.648754 2.443581 5.061986 5.500980 2.465844 3.696604 5.454236 5.464660 4.416055 0.000000 4.396084 3.430697 4.783502 7.211342 8.221204 2.924575 2.208815 3.709257 2.790007 4.263728 3.283267 1.107504 2.864329 5.263218 2.171446 3.405472 4.571448 4.675330 5.120900 6.499584 5.800583 7.036305 7.347842 2.622912 3.079227 4.478101 4.434687 2.998614 3.848441 4.903929 4.306258 2.911780 1.785533 0.000000 2.582859 7.187953 4.310488 5.338393 8.349812 3.556774 4.186695 4.168449 5.021674 2.167750 5.621347 5.425762 5.961736 1.103005 5.295225 5.329662 3.764294 5.412633 4.738013 5.469187 6.556564 7.080352 6.614342 4.306093 3.646899 3.832215 4.364762 5.788226 4.560486 2.520601 6.278489 6.191064 6.009802 6.171608 0.000000 2.704103 5.827045 4.800189 6.260323 8.445356 2.887732 2.893498 3.575771 3.500354 2.194905 4.749303 4.260870 4.677766 1.104155 4.521634 4.641268 4.095371 5.186005 4.958143 6.019513 6.353303 7.192247 7.059859 3.867456 2.205033 3.158536 4.209711 4.130421 3.003512 3.112393 5.486159 5.427590 4.647476 5.068099 1.783853 0.000000 3.390614 5.909658 4.837883 6.630472 9.655321 2.937640 3.661467 2.911270 4.031408 2.182547 4.311968 5.150291 4.721720 1.104083 5.465914 5.879233 4.562130 6.325457 5.777883 6.728776 7.609080 8.329766 7.954135 3.894901 3.465577 2.257419 3.200319 4.937918 3.384402 2.525461 4.784816 5.080309 5.771611 5.682574 1.785600 1.793808 0.000000 2.994031 5.693295 2.754272 4.853386 6.231359 2.966167 3.039015 4.294465 4.426790 3.528574 4.639284 2.227594 4.814356 4.864195 1.099334 2.113034 2.507441 2.714694 2.855203 4.136538 3.955540 4.950059 5.036518 2.223873 3.427213 5.146528 4.624507 4.869973 5.200260 3.938364 5.702709 4.193015 3.104575 2.482964 5.424884 4.945203 5.586160 0.000000 3.642860 6.558059 4.926870 5.761811 5.178428 4.451676 3.523585 5.918393 4.700318 4.631485 6.320371 2.795956 5.801902 5.217166 2.132195 1.100174 3.901313 2.206050 3.395769 4.592243 2.805878 4.177651 4.917626 4.458573 3.054679 6.330009 6.620500 4.590438 5.312092 5.517566 7.412046 6.278485 2.574569 3.762852 5.622554 4.697515 6.161578 3.093878 0.000000 5.084126 9.026353 5.703473 5.312307 2.741024 6.561848 5.988082 8.102469 7.292267 6.439006 8.599344 5.116200 8.278222 7.146019 3.935372 2.707620 4.740035 2.174965 3.454338 3.914760 1.097190 2.184540 3.449160 6.297486 5.548458 8.619976 8.593757 7.221868 7.905152 7.075438 9.705083 8.370385 5.014779 5.872630 7.244645 6.809225 8.196682 4.390719 2.651567 0.000000 5.601535 11.521052 5.261327 2.731791 2.582340 7.821207 8.101558 9.231962 9.642708 7.006188 10.203352 7.743503 10.485991 7.747268 6.290592 5.425233 4.719392 3.943071 3.472875 2.195527 3.437600 2.166441 1.095428 7.431825 7.682045 9.746655 9.244345 10.013688 10.011606 7.060235 11.205799 9.949834 8.171640 8.412414 7.334513 7.943731 8.760658 6.059033 5.989788 4.342074 0.000000 4.745195 10.941729 3.936364 0.989284 4.799363 6.884594 7.597453 8.075190 9.118584 5.862432 9.219323 7.575429 9.802237 6.643506 6.237844 5.757007 3.778792 4.434638 3.249905 1.982890 4.683908 3.906644 2.507517 6.499629 7.299475 8.564619 7.852787 9.727525 9.357167 5.588609 10.103135 9.010424 8.261615 8.152948 6.137189 7.145035 7.506154 5.757755 6.540855 5.766538 2.363753 0.000000 6.755555 11.373568 7.072374 5.659186 0.989211 8.605331 8.224208 10.155263 9.591014 8.228373 10.782209 7.435054 10.581435 8.886387 6.142907 4.948443 6.206685 3.943064 4.714739 4.409543 2.535395 1.984295 3.233533 8.286526 7.725685 10.666818 10.516294 9.566992 10.135954 8.703525 11.880718 10.517236 7.393804 8.157993 8.748138 8.651551 9.976435 6.380590 4.978334 2.382152 3.555807 5.708718 0.000000 C18H20O5 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 0 0 0 0 0 296.1895999999998 AuxInfo=1/0/N:14,15,12,16,11,8,9,21,23,10,7,18,13,22,6,20,19,17,2,5,4,3,1/CRV:2.3,4.3,8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1,22.1/rA:43OO1O1OOCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s1s6;s8;s7;s2s9s11;s10;s12;s15;s1s3;s16;s17s18;s4s19;s18;s5s21;s20s22;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s21;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5754129 0.1394423 0.1225956 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= 15931 NPrTT= 81546 LenC2= 13830 LenP2D= 44002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.83D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 258 258 258 259 259 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1072.19300716785 -1072.14381720831 0.049189959544 -1072.44198936429 -0.298172155983 -1072.43996806272 0.002021301572 -1072.61648355758 -0.176515494863 -1072.65040628787 -0.033922730287 -1072.65307149356 -0.002665205694 -1072.65388225842 -0.000810764852 -1072.65393978129 -0.000057522873 -1072.65394194879 -0.000002167500 -1072.65406963785 -0.000127689063 -1072.65406990818 -0.000000270332 -1072.65407006753 -0.000000159345 -1072.65407042374 -0.000000356208 -1072.65407045348 -0.000000029743 -1072.65407045677 -0.000000003287 -1072.65407045708 -0.000000000310 -1072.65407045716 -0.000000000078 -1072.65407045717 -0.000000000015 -1072.65407046 19 1.067500819573e+03 -6.428852692022e+03 2.326562556765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679443169. IVT= 242644 IEndB= 242644 NGot= 2818572288 MDV= 2149080240 LenX= 2149080240 LenY= 2149006899 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= 36585 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679213230. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 5.30D+02 1.31D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.30D+02 2.72D+00. 129 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 4.03D-01 4.47D-02. 129 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 2.14D-04 8.73D-04. 87 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 3.31D-08 1.80D-05. 7 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 4.69D-12 3.11D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 2.53D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 613 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.517 1.384 203.782 -7.764 -12.001 139.041 492.350 0.990 396.807 -32.679 -49.681 271.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4280.600S 2017-04-11T00:50:26.000+02:00 -18.80660 -18.80201 -18.79537 -18.75435 -18.75403 -10.02763 -9.98921 -9.98680 -9.98539 -9.96216 -9.93762 -9.92609 -9.92069 -9.91714 -9.91565 -9.91478 -9.91046 -9.91045 -9.90993 -9.90990 -9.90864 -9.90804 -9.89589 -0.99855 -0.98549 -0.98257 -0.94932 -0.92180 -0.79637 -0.77716 -0.73968 -0.71602 -0.70913 -0.69359 -0.67996 -0.65327 -0.62847 -0.60531 -0.58058 -0.57371 -0.55921 -0.54373 -0.52552 -0.50548 -0.48769 -0.47644 -0.46440 -0.46140 -0.45403 -0.44592 -0.42303 -0.41849 -0.41284 -0.40336 -0.39907 -0.38992 -0.38249 -0.38031 -0.37727 -0.37540 -0.36039 -0.35821 -0.35486 -0.34871 -0.34452 -0.34189 -0.33837 -0.33503 -0.32421 -0.32071 -0.31722 -0.31185 -0.30782 -0.30098 -0.29892 -0.28402 -0.27800 -0.27470 -0.24827 -0.23439 -0.22532 -0.20559 -0.20283 -0.19620 -0.07257 -0.06493 -0.05700 -0.02385 -0.00350 0.02060 0.02635 0.05152 0.06222 0.07418 0.08040 0.08317 0.09105 0.10103 0.10578 0.11137 0.11329 0.12234 0.12644 0.12700 0.13870 0.14276 0.15184 0.15238 0.15702 0.15976 0.16811 0.17097 0.17460 0.17648 0.18505 0.18716 0.19084 0.19232 0.19791 0.20520 0.21095 0.22048 0.22331 0.23313 0.24338 0.24935 0.25070 0.25265 0.26691 0.26846 0.27087 0.27762 0.28594 0.28952 0.29562 0.30549 0.31585 0.31664 0.32614 0.32756 0.33311 0.33955 0.34833 0.35087 0.35184 0.35883 0.36542 0.36793 0.37197 0.37924 0.38743 0.39479 0.39785 0.40696 0.41342 0.41508 0.42060 0.42248 0.42933 0.43729 0.44725 0.45366 0.46197 0.46928 0.47197 0.48770 0.49001 0.49416 0.50120 0.50896 0.51424 0.52126 0.52884 0.54717 0.56021 0.57321 0.57709 0.58267 0.59431 0.60429 0.61359 0.62496 0.64643 0.66053 0.66901 0.67761 0.68747 0.69638 0.69962 0.70955 0.71906 0.74478 0.75853 0.76344 0.77409 0.79473 0.81062 0.82877 0.84015 0.85099 0.85731 0.87508 0.88104 0.90352 0.90978 0.91793 0.93922 0.94848 0.95490 0.96288 0.97587 0.99326 0.99598 1.00846 1.02157 1.03422 1.04652 1.05468 1.07073 1.08302 1.10212 1.12187 1.12822 1.13349 1.15205 1.15798 1.16703 1.18382 1.20273 1.21154 1.22324 1.24645 1.26409 1.29318 1.31217 1.32978 1.35801 1.37829 1.39371 1.41819 1.46900 1.58692 1.68063 1.69305 1.73748 1.76299 1.81295 22.28355 22.40644 22.48278 22.51264 22.51966 22.56981 22.59045 22.59290 22.61653 22.64306 22.65147 22.66555 22.67805 22.68520 22.70180 22.71561 22.75243 22.78303 41.49443 41.51930 41.54743 41.55656 41.57416 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 39 40 41 42 43 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.259271 -0.204958 -0.220225 -0.416742 -0.433771 -0.067446 -0.072406 -0.454990 -0.569228 -0.023152 -0.530011 -0.589225 0.178961 -0.745996 -0.100135 -0.353920 0.112522 0.446074 -0.014501 0.206556 -0.642522 0.365467 -0.567974 0.249043 0.241125 0.202721 0.221434 0.250634 0.230329 0.239586 0.249809 0.244609 0.219729 0.230005 0.244674 0.225067 0.217013 0.250200 0.227965 0.237876 0.250975 0.363597 0.360501 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C C C C C C C C C C C C C -0.259271 -0.204958 -0.220225 -0.053145 -0.073270 0.181597 0.168719 -0.030835 -0.088265 0.216434 -0.035593 -0.139490 0.178961 -0.059241 0.150065 -0.125955 0.112522 0.446074 -0.014501 0.206556 -0.404647 0.365467 -0.316998 0.00000 -1.04618264e+00 2.00468289e-02 1.04880149e+00 3.02517358e+02 1.38407021e+00 2.03782212e+02 -7.76366182e+00 -1.20011565e+01 1.39041242e+02 -4.1795 -0.5141 -0.0008 -0.0007 -0.0006 7.9754 35.3891 48.8667 54.5194 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3722 48.8160 54.5064 71.1185 85.0868 112.8332 125.7002 148.1570 175.8789 184.4484 210.6611 215.3254 232.6094 245.0504 260.0455 274.5823 287.5506 301.3094 316.7864 330.9772 339.4872 351.0885 368.8436 376.5786 394.7954 426.9938 436.2417 452.2035 483.3049 499.4455 518.3490 533.8012 559.2423 574.8102 587.3726 593.2222 614.2347 629.2685 676.7748 697.8820 720.3844 751.2553 768.2371 784.9684 810.3270 825.6232 827.3179 849.9954 869.3546 869.5989 905.7898 939.9842 949.7859 970.8081 982.7868 984.4109 1008.9405 1020.9626 1029.9416 1038.8198 1053.7396 1069.2685 1093.0475 1119.4848 1129.3816 1137.3398 1150.3463 1158.4762 1170.3266 1181.9783 1189.1398 1201.9496 1221.6073 1235.4056 1238.4706 1246.6844 1275.0631 1284.0223 1288.7202 1305.4431 1308.6733 1311.8536 1326.0289 1330.4425 1334.6026 1349.0328 1355.5382 1371.4268 1391.0171 1398.2405 1426.8588 1438.4218 1445.6045 1466.1979 1468.3387 1481.4456 1482.5763 1488.6869 1602.6294 1610.8596 1616.3204 1631.8171 1668.0545 2969.3211 2975.4999 2979.5659 2985.6691 2991.5023 2995.5536 3005.5961 3012.8984 3042.1000 3043.0643 3050.1891 3063.3654 3084.1777 3090.5857 3098.1568 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