Gaussian 09 GINC-KIMIK2156 CBGUSER 000158089 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.2075999999998 0 1 AuxInfo=1/0/N:18,24,22,20,21,12,11,16,23,9,14,19,17,7,13,10,6,8,15,5,1,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3/rA:43OOOONCC3CC3C3CCC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s7;s5;s9s11;s8;s10s13;s2s10;s9;s3s15s16;s5;s4s13;s14;s19;s20s21;s2s3;s4;s6;s8;s11;s11;s12;s12;s16;s18;s18;s18;s20;s1;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5308.inp" -scrdir="/scratch/" chk=000158089.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 000158089 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 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 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 R46 R47 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 18 18 18 19 20 20 21 21 22 23 23 24 24 24 8 36 15 23 17 23 19 24 6 11 18 7 8 25 9 10 13 26 12 16 14 15 12 27 28 29 30 14 19 20 17 17 31 32 33 34 21 22 35 22 37 38 39 40 41 42 43 1.4257 0.9725 1.3658 1.4381 1.3619 1.4368 1.3642 1.4255 1.4868 1.4707 1.4669 1.5355 1.5512 1.1014 1.419 1.4234 1.5124 1.0913 1.5038 1.3983 1.4815 1.3939 1.5248 1.0972 1.0986 1.0976 1.0968 1.4131 1.4046 1.4059 1.3799 1.3759 1.0851 1.0936 1.0959 1.0965 1.3905 1.3984 1.086 1.3892 1.0863 1.0864 1.096 1.096 1.0934 1.0944 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 8 15 17 19 6 6 11 5 5 5 7 7 8 6 6 9 1 1 1 6 6 13 7 7 12 7 7 14 5 5 5 12 12 27 9 9 9 11 11 29 8 8 14 10 10 13 2 2 10 9 9 17 3 3 15 5 5 5 32 32 33 4 4 13 14 14 22 19 19 22 20 20 21 2 2 2 3 3 39 4 4 4 41 41 42 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 36 23 23 24 11 18 18 7 8 25 8 25 25 9 10 10 6 13 26 13 26 26 12 16 16 14 15 15 12 27 28 27 28 28 11 29 30 29 30 30 14 19 19 13 20 20 10 17 17 17 31 31 15 16 16 32 33 34 33 34 34 13 21 21 22 35 35 22 37 37 21 38 38 3 39 40 39 40 40 41 42 43 42 43 43 108.3169 102.0345 101.01 116.9535 109.9896 112.1692 109.0169 113.2212 111.9747 108.5005 108.9782 105.4659 108.395 119.7883 119.0635 121.1155 111.1496 108.192 107.2189 111.1489 108.9648 110.0881 120.5713 120.3185 119.0239 119.3928 115.9487 124.6206 109.9757 110.6754 110.8816 107.6263 110.5172 107.077 112.6299 108.2099 109.8492 109.6456 108.7066 107.681 119.7248 119.506 120.7691 118.8617 123.6799 117.4522 126.69 110.8562 122.4295 117.938 121.2055 120.8496 112.9997 124.7856 122.2081 111.5516 112.1886 110.5867 108.8359 105.3113 108.0771 121.3359 118.2555 120.4086 121.4464 121.4788 117.0671 119.6155 120.6378 119.7445 120.2453 119.8004 119.9542 113.0829 108.739 108.7009 108.7943 108.7706 108.6683 108.3032 109.6035 111.952 108.6402 108.7107 109.5618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 23 23 15 15 15 23 23 17 17 17 24 24 19 19 19 11 11 11 18 18 18 6 6 6 18 18 18 6 6 6 11 11 11 5 5 8 8 25 25 5 5 5 7 7 7 25 25 25 6 6 10 10 6 6 9 9 1 1 6 6 26 26 7 7 7 16 16 16 7 7 12 12 7 7 15 15 7 7 14 14 5 5 5 27 27 27 28 28 28 8 8 19 19 8 8 14 14 10 10 13 13 2 2 10 10 9 9 31 31 4 4 13 13 14 14 35 35 19 19 37 37 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 15 15 23 23 23 17 17 23 23 23 19 19 24 24 24 6 6 6 6 6 6 11 11 11 11 11 11 18 18 18 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 22 6 13 26 10 17 3 39 40 15 16 2 39 40 13 21 41 42 43 7 8 25 7 8 25 12 27 28 12 27 28 32 33 34 32 33 34 9 10 9 10 9 10 1 13 26 1 13 26 1 13 26 12 16 12 16 14 15 14 15 14 19 14 19 14 19 11 29 30 11 29 30 17 31 17 31 13 20 13 20 2 17 2 17 9 29 30 9 29 30 9 29 30 10 20 10 20 4 21 4 21 22 35 22 35 3 16 3 16 3 15 3 15 22 37 22 37 21 38 21 38 20 38 20 38 -170.623 -48.324 70.384 -179.5222 -1.2918 1.0867 -119.87 121.9868 -0.3971 178.6875 -0.4492 120.4763 -121.3097 90.0106 -89.9546 -162.6385 78.9905 -42.796 50.1029 173.7945 -66.6115 171.6122 -64.6962 54.8978 -67.0069 174.2069 55.5278 169.62 50.8338 -67.8453 67.2884 -55.1216 -175.8634 -170.6463 66.9437 -53.7981 -18.685 163.3723 -144.0046 38.0527 99.8024 -78.1403 -58.629 -179.1984 59.312 67.4131 -53.1563 -174.6459 -178.2848 61.1458 -60.3438 3.5665 -179.8438 -178.5339 -1.9443 -1.7428 -179.6062 -179.6573 2.4793 -86.8801 92.9887 35.4194 -144.7118 156.2501 -23.8811 -19.1487 102.2231 -140.4748 164.2181 -74.4102 42.8919 0.4934 -178.566 177.1354 -1.924 -20.2548 158.8164 157.4106 -23.5182 176.3246 -1.7162 -1.4132 -179.454 50.4725 -70.0786 172.447 171.1144 50.5633 -66.9111 -72.2771 167.1718 49.6974 1.9851 -177.1439 -177.882 2.989 -1.5783 178.3862 178.2891 -1.7464 178.5931 -2.4508 -2.3235 176.6326 1.1553 -177.9562 179.4742 0.3627 -178.7071 0.2971 0.3558 179.36 179.6834 0.237 -0.2821 -179.7286 0.3827 -179.7068 -178.6176 1.2929 0.9618 -178.9486 -179.5868 0.5028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 16653 NPrTT= 85639 LenC2= 14794 LenP2D= 47218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.94D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00412 0.00674 0.00746 0.00929 0.01019 0.01143 0.01299 0.01372 0.01422 0.01467 0.01677 0.01681 0.01744 0.01850 0.01957 0.02071 0.02115 0.02153 0.02178 0.02199 0.02238 0.02300 0.02311 0.02351 0.02872 0.03086 0.03823 0.04518 0.04814 0.05317 0.05618 0.05981 0.06226 0.06548 0.06992 0.07510 0.07589 0.07682 0.08419 0.08849 0.09192 0.09663 0.10230 0.10798 0.11233 0.11612 0.11813 0.13392 0.15266 0.15461 0.15753 0.15918 0.15996 0.16001 0.16005 0.16060 0.16065 0.16112 0.16456 0.16688 0.16856 0.19128 0.19543 0.21793 0.22162 0.23158 0.23246 0.23530 0.24184 0.24855 0.24994 0.25060 0.25947 0.26594 0.27344 0.27555 0.29179 0.29416 0.30349 0.30885 0.32703 0.33420 0.33546 0.33907 0.33961 0.34003 0.34036 0.34066 0.34088 0.34117 0.34280 0.34336 0.34382 0.34465 0.34569 0.34813 0.35029 0.35246 0.35362 0.35429 0.35731 0.36139 0.36829 0.38047 0.38843 0.39044 0.40583 0.41260 0.41936 0.42388 0.43319 0.44922 0.45488 0.46383 0.46794 0.47644 0.48377 0.48511 0.49071 0.51432 0.52399 0.53317 RFO step: Lambda=-5.52997910D-08. 1 2 0.00062943 0.00000036 0.00000038 0.00000023 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 R46 R47 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 A82 A83 A84 A85 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 2.79938 1.87492 2.70069 2.80683 2.68978 2.79630 2.67025 2.76672 2.79324 2.79065 2.78077 2.89318 2.91256 2.13892 2.67551 2.72137 2.87149 2.08956 2.87403 2.69284 2.80132 2.65798 2.90384 2.08831 2.12139 2.09248 2.09274 2.68968 2.68640 2.69176 2.66075 2.62786 2.06641 2.08389 2.11876 2.08632 2.67086 2.65733 2.06208 2.67122 2.06668 2.07052 2.07895 2.09355 2.07887 2.09254 2.09214 1.86124 1.82867 1.82235 2.05312 1.94201 1.99080 1.99046 1.96060 1.96765 1.91272 1.95602 1.85230 1.80374 2.11127 2.04781 2.12245 1.90537 1.94542 1.89940 1.92756 1.90158 1.88377 2.10126 2.10724 2.07468 2.10481 2.02174 2.15618 1.90260 1.89396 1.95792 1.91795 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-0.00006 0.00000 -0.00018 0.00013 -0.00005 -0.00019 0.00002 -0.00029 -0.00008 -0.00017 0.00005 0.00008 0.00030 -0.00008 -0.00010 0.00002 0.00000 0.00002 0.00004 -0.00020 -0.00018 2.79938 1.87490 2.70085 2.80692 2.69000 2.79641 2.67008 2.76663 2.79331 2.79075 2.78085 2.89312 2.91259 2.13889 2.67543 2.72153 2.87146 2.08955 2.87403 2.69293 2.80129 2.65789 2.90379 2.08830 2.12132 2.09246 2.09272 2.68961 2.68641 2.69180 2.66070 2.62778 2.06639 2.08386 2.11871 2.08630 2.67089 2.65729 2.06209 2.67123 2.06668 2.07050 2.07889 2.09352 2.07885 2.09253 2.09216 1.86121 1.82844 1.82209 2.05326 1.94198 1.99067 1.99017 1.96059 1.96760 1.91275 1.95605 1.85231 1.80373 2.11130 2.04780 2.12242 1.90541 1.94548 1.89933 1.92753 1.90154 1.88380 2.10128 2.10726 2.07464 2.10473 2.02170 2.15630 1.90257 1.89388 1.95789 1.91796 1.91762 1.87352 1.94275 1.90880 1.92122 1.88925 1.92428 1.87599 2.11375 2.08405 2.08401 2.06795 2.13456 2.08052 2.23824 1.91001 2.13469 2.04903 2.11535 2.11880 1.93192 2.21929 2.13120 1.91998 1.98468 1.90013 1.89494 1.87598 1.88487 2.00669 2.15847 2.11789 2.09937 2.09079 2.09302 2.06867 2.12011 2.09439 2.11493 2.08671 2.08152 1.87094 1.90076 1.90008 1.90663 1.90758 1.97499 1.83570 1.94319 1.94195 1.91434 1.91520 1.91211 -3.12682 -0.99268 1.08291 -2.97247 0.19290 -0.31600 -2.37683 1.74558 -0.20386 2.97964 0.31835 2.37535 -1.73836 3.09708 -0.06189 -3.11831 1.09269 -1.04574 0.85875 3.08895 -1.19570 3.14012 -0.91286 1.08567 -1.19195 3.00279 0.93590 2.80961 0.72116 -1.34573 1.17063 -0.95894 -3.06110 -2.85513 1.29849 -0.80368 -0.29334 2.90912 -2.52964 0.67282 1.79665 -1.28407 -0.97281 -3.11770 1.09927 1.25977 -0.88512 -2.95133 -3.03639 1.10191 -0.96431 0.06061 -3.08518 3.13871 -0.00708 -0.08548 3.08764 3.11739 0.00733 -1.54804 1.53702 0.57330 -2.62482 2.65032 -0.54780 -0.36463 1.72211 -2.50373 2.78108 -1.41536 0.64198 -0.00198 3.13835 3.13548 -0.00738 -0.27181 2.88938 2.83573 -0.28627 -3.11385 0.00121 0.06031 -3.10781 0.90642 -1.19190 3.04376 2.97988 0.88156 -1.16597 -1.24562 2.93924 0.89172 0.00374 3.12636 -3.08132 0.04129 -0.00983 -3.13449 3.07620 -0.04846 3.11248 -0.02454 -0.00938 3.13679 0.00682 3.10899 -3.11267 -0.01051 3.10592 0.01061 -0.03441 -3.12972 -3.10080 0.03620 0.02235 -3.12384 -0.01700 3.13317 3.12001 -0.01301 0.01063 -3.13951 -3.12644 0.00661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.004599 0.000629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.193213e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 18 18 18 19 20 20 21 21 22 23 23 24 24 24 8 36 15 23 17 23 19 24 6 11 18 7 8 25 9 10 13 26 12 16 14 15 12 27 28 29 30 14 19 20 17 17 31 32 33 34 21 22 35 22 37 38 39 40 41 42 43 1.4814 0.9922 1.4291 1.4853 1.4234 1.4797 1.413 1.4641 1.4781 1.4767 1.4715 1.531 1.5413 1.1319 1.4158 1.4401 1.5195 1.1057 1.5209 1.425 1.4824 1.4065 1.5366 1.1051 1.1226 1.1073 1.1074 1.4233 1.4216 1.4244 1.408 1.3906 1.0935 1.1027 1.1212 1.104 1.4134 1.4062 1.0912 1.4136 1.0936 1.0957 1.1001 1.1079 1.1001 1.1073 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 8 15 17 19 6 6 11 5 5 5 7 7 8 6 6 9 1 1 1 6 6 13 7 7 12 7 7 14 5 5 5 12 12 27 9 9 9 11 11 29 8 8 14 10 10 13 2 2 10 9 9 17 3 3 15 5 5 5 32 32 33 4 4 13 14 14 22 19 19 22 20 20 21 2 2 2 3 3 39 4 4 4 41 41 42 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 36 23 23 24 11 18 18 7 8 25 8 25 25 9 10 10 6 13 26 13 26 26 12 16 16 14 15 15 12 27 28 27 28 28 11 29 30 29 30 30 14 19 19 13 20 20 10 17 17 17 31 31 15 16 16 32 33 34 33 34 34 13 21 21 22 35 35 22 37 37 21 38 38 3 39 40 39 40 40 41 42 43 42 43 43 106.641 104.7752 104.4129 117.6352 111.2687 114.0644 114.0452 112.3343 112.7381 109.5906 112.0718 106.1289 103.3466 120.967 117.331 121.6071 109.1696 111.4641 108.8274 110.4411 108.9524 107.9319 120.3934 120.736 118.8702 120.5967 115.8371 123.5398 109.011 108.5159 112.1808 109.8904 109.8662 107.3423 111.312 109.3655 110.079 108.2453 110.2523 107.4861 121.1038 119.4144 119.4029 118.4832 122.303 119.2045 128.2439 109.4355 122.3065 117.4039 121.2045 121.3916 110.6909 127.1599 122.1053 110.0069 113.7178 108.8707 108.5694 107.488 107.9892 114.9697 123.6713 121.3512 120.2846 119.7984 119.9164 118.5211 121.4765 120.0017 121.1796 119.5546 119.264 107.1991 108.9087 108.8694 109.2424 109.3008 113.1465 105.1764 111.338 111.2615 109.68 109.737 109.5591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 36 36 36 23 23 15 15 15 23 23 17 17 17 24 24 19 19 19 11 11 11 18 18 18 6 6 6 18 18 18 6 6 6 11 11 11 5 5 8 8 25 25 5 5 5 7 7 7 25 25 25 6 6 10 10 6 6 9 9 1 1 6 6 26 26 7 7 7 16 16 16 7 7 12 12 7 7 15 15 7 7 14 14 5 5 5 27 27 27 28 28 28 8 8 19 19 8 8 14 14 10 10 13 13 2 2 10 10 9 9 31 31 4 4 13 13 14 14 35 35 19 19 37 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 8 8 8 15 15 23 23 23 17 17 23 23 23 19 19 24 24 24 6 6 6 6 6 6 11 11 11 11 11 11 18 18 18 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 16 16 16 16 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 6 13 26 10 17 3 39 40 15 16 2 39 40 13 21 41 42 43 7 8 25 7 8 25 12 27 28 12 27 28 32 33 34 32 33 34 9 10 9 10 9 10 1 13 26 1 13 26 1 13 26 12 16 12 16 14 15 14 15 14 19 14 19 14 19 11 29 30 11 29 30 17 31 17 31 13 20 13 20 2 17 2 17 9 29 30 9 29 30 9 29 30 10 20 10 20 4 21 4 21 22 35 22 35 3 16 3 16 3 15 3 15 22 37 22 37 21 38 21 38 20 38 20 -179.24 -56.9646 61.9557 -170.3501 11.0042 -18.0278 -136.1077 100.1002 -11.6326 170.7576 18.1629 136.0254 -99.6843 177.4105 -3.5988 -178.5799 62.6968 -59.8286 49.2047 176.9863 -68.5053 179.9494 -52.269 62.2394 -68.2925 172.0456 53.6201 160.9529 41.291 -77.1345 67.0861 -54.9287 -175.3702 -163.548 74.4373 -46.0042 -16.8096 166.6761 -144.9433 38.5424 102.9358 -73.5784 -55.7487 -178.6371 62.9776 72.1707 -50.7176 -169.1029 -173.9826 63.129 -55.2563 3.4746 -176.7692 179.8384 -0.4055 -4.8911 176.9116 178.6184 0.4212 -88.6766 88.0737 32.8633 -150.3863 151.8703 -31.3793 -20.8902 98.6704 -143.4521 159.3492 -81.0903 36.7872 -0.1139 179.8084 179.6458 -0.4318 -15.5691 165.5517 162.4842 -16.395 -178.4222 0.0667 3.4395 -178.0716 51.9312 -68.293 174.3934 170.7377 50.5136 -66.8001 -71.3721 168.4038 51.0901 0.1984 179.1131 -176.5523 2.3624 -0.5593 -179.5758 176.2469 -2.7696 178.332 -1.4 -0.5394 179.7286 0.3911 178.1424 -178.3505 -0.5992 177.9669 0.6068 -1.9552 -179.3153 -177.6527 2.0714 1.2759 -178.9999 -0.9694 179.5226 178.7623 -0.7457 0.6079 -179.8827 -179.1204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2075999999998 AuxInfo=1/0/N:18,24,22,20,21,12,11,16,23,9,14,19,17,7,13,10,6,8,15,5,1,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3/rA:43OOOONCC3CC3C3CCC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s7;s5;s9s11;s8;s10s13;s2s10;s9;s3s15s16;s5;s4s13;s14;s19;s20s21;s2s3;s4;s6;s8;s11;s11;s12;s12;s16;s18;s18;s18;s20;s1;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.331117 0.000000 6.311582 2.398514 0.000000 3.443068 6.640183 8.413343 0.000000 2.938553 6.189901 6.406350 5.170526 0.000000 2.456560 5.009802 5.649170 4.252187 1.486850 0.000000 2.995351 3.695902 4.114157 5.130581 2.523611 1.535452 0.000000 1.425683 5.174241 6.303825 2.863092 2.518549 1.551211 2.512576 0.000000 3.982857 4.118846 3.664073 6.500600 2.861038 2.556580 1.419019 3.758450 0.000000 3.333579 2.466437 3.602609 4.905572 3.819214 2.550864 1.423360 2.878501 2.475292 0.000000 4.249872 6.430460 6.164142 6.504861 1.470713 2.422557 2.851947 3.812857 2.520142 4.264838 0.000000 4.468933 5.618976 4.925196 7.142816 2.453598 2.948072 2.538876 4.300396 1.503843 3.852160 1.524782 0.000000 2.380364 4.402522 6.032477 2.413897 3.849630 2.527121 2.895154 1.512366 4.304384 2.492546 4.946637 5.224412 0.000000 3.197671 3.054298 4.829391 3.702510 4.340420 2.897097 2.508131 2.530496 3.820270 1.481510 5.117362 5.045497 1.413097 0.000000 4.437420 1.365793 2.286379 6.155035 4.895570 3.802667 2.388555 4.219331 2.767366 1.393901 5.069798 4.270357 3.768817 2.546436 0.000000 4.968315 3.565315 2.426164 7.481320 4.248162 3.845601 2.443817 4.881151 1.398323 2.860763 3.801966 2.501471 5.149539 4.341658 2.412696 0.000000 5.123095 2.260831 1.361949 7.298770 5.061083 4.294686 2.759332 5.029482 2.377251 2.431025 4.886216 3.753264 4.899621 3.812705 1.379867 1.375927 0.000000 3.583456 7.440637 7.827295 5.064564 1.466875 2.451210 3.824812 3.018762 4.288150 4.994718 2.391789 3.739713 4.397400 5.201548 6.194406 5.684301 6.471850 0.000000 3.243438 5.353856 7.238101 1.364207 4.967214 3.756735 4.293228 2.520423 5.705799 3.791274 6.160838 6.578745 1.404581 2.449585 4.964655 6.533967 6.189926 5.207228 0.000000 4.438945 2.992842 5.188972 4.144766 5.715363 4.247708 3.791103 3.802225 4.997482 2.545904 6.435244 6.314263 2.409405 1.405921 3.089480 5.275513 4.457663 6.503298 2.780828 0.000000 4.468411 5.303376 7.460438 2.364468 6.202729 4.876442 5.141350 3.803619 6.538829 4.312214 7.287085 7.582641 2.425617 2.831607 5.248933 7.169723 6.587441 6.513478 1.390532 2.417108 0.000000 4.955249 4.275187 6.552207 3.635816 6.513022 5.069307 4.936710 4.299888 6.239684 3.824625 7.400453 7.466460 2.788010 2.446095 4.471140 6.629843 5.845024 7.067304 2.402660 1.398370 1.389222 0.000000 6.382166 1.438099 1.436835 8.025725 6.971304 5.969125 4.503781 6.337704 4.488351 3.551622 6.970784 5.906801 5.739719 4.418438 2.180040 3.509384 2.160290 8.324107 6.762715 4.415842 6.740486 5.685971 0.000000 4.326769 7.554132 9.231706 1.425481 5.323213 4.546096 5.667049 3.448700 6.997544 5.637315 6.580006 7.465943 3.250583 4.512812 6.963702 8.098522 8.048535 4.881627 2.378224 4.958215 3.199030 4.431694 8.930477 0.000000 3.385475 5.305722 6.034013 4.338007 2.112569 1.101360 2.114832 2.167372 3.083862 2.912926 2.706725 3.445303 2.762993 3.073640 4.160166 4.310669 4.707129 2.648737 3.821095 4.241060 4.820069 4.985866 6.299811 4.347242 0.000000 2.035856 6.210975 7.368600 2.458748 2.752543 2.167386 3.455810 1.091324 4.629258 3.907500 4.138144 4.934375 2.147557 3.399397 5.274652 5.845571 6.076614 2.676132 2.627666 4.528471 3.999009 4.769858 7.403710 2.711410 2.483537 0.000000 4.927741 7.456524 7.028221 7.248375 2.122847 3.385301 3.904471 4.633819 3.438175 5.326111 1.097246 2.131230 5.891485 6.164499 6.091842 4.613663 5.801641 2.576077 7.047521 7.502016 8.236773 8.431069 7.926207 7.246377 3.670179 4.809250 0.000000 4.868774 6.535310 6.342980 6.632609 2.126404 2.646117 3.094231 4.132346 2.882400 4.392307 1.098557 2.169325 5.075794 5.170860 5.208899 4.085206 5.083532 2.716614 6.233315 6.378835 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4.347312 6.277195 3.827024 7.461776 7.530259 2.828199 2.454911 4.435592 6.659403 5.842248 7.133078 2.429731 1.406199 1.413550 0.000000 6.679991 1.485312 1.479736 8.118904 7.109326 6.100809 4.653122 6.511097 4.644021 3.685929 7.121131 6.079611 5.857917 4.512887 2.308964 3.652838 2.294365 8.475831 6.847551 4.408100 6.789392 5.671530 0.000000 4.696920 7.845248 9.736677 1.464084 6.493148 5.626259 6.532761 4.225977 7.907545 6.213922 7.848566 8.550864 3.732417 4.916166 7.425771 8.897004 8.649390 6.175967 2.461586 5.128861 2.879325 4.291736 9.260041 0.000000 3.387483 5.316303 6.082752 4.244906 2.141935 1.131866 2.141935 2.112346 3.142009 2.883678 2.771906 3.535388 2.695673 3.041756 4.137974 4.366884 4.727555 2.765471 3.800767 4.268267 4.840220 5.009526 6.422218 5.586383 0.000000 2.115272 6.332315 7.494080 2.354125 2.786754 2.169143 3.485658 1.105749 4.671308 3.922203 4.159900 4.987090 2.136885 3.404208 5.318705 5.923591 6.151057 2.626120 2.638158 4.563228 4.028229 4.796777 7.561611 3.713981 2.380462 0.000000 4.882364 7.558889 7.174419 7.141399 2.106775 3.382646 3.906244 4.616212 3.474442 5.340013 1.105086 2.176688 5.876526 6.177695 6.133974 4.680214 5.864043 2.584465 7.064828 7.550677 8.288866 8.479686 8.115412 8.504943 3.709188 4.796891 0.000000 4.900471 6.530543 6.350897 6.613101 2.166270 2.686457 3.085084 4.156771 2.876075 4.371797 1.122589 2.189497 5.085442 5.182925 5.171464 4.062151 5.047239 2.918064 6.295008 6.435390 7.358177 7.396688 7.206303 7.968791 2.547097 4.403327 1.794713 0.000000 4.419467 6.178590 5.419710 7.358042 2.749443 3.485505 3.122500 4.613495 2.157772 4.406179 2.157038 1.107292 5.644803 5.574129 4.798315 2.980066 4.228909 3.972268 6.996717 6.891440 8.085015 8.018677 6.436646 8.811619 4.266805 5.274582 2.429067 3.086289 0.000000 5.604161 6.152020 5.125277 8.097972 3.417769 3.924583 3.385983 5.363463 2.167005 4.603992 2.183071 1.107430 6.189296 5.892823 4.810785 2.695086 4.046677 4.624360 7.579430 7.093563 8.545087 8.311382 6.324869 9.546407 4.292618 5.983989 2.565171 2.472437 1.785891 0.000000 6.005146 4.485141 2.827332 8.512772 4.908638 4.762621 3.464676 5.925636 2.200212 3.992310 4.204993 2.754545 6.261931 5.474308 3.443297 1.093498 2.171095 6.353175 7.664399 6.366372 8.327201 7.739109 4.189943 9.943761 5.246632 6.852597 4.884757 4.464265 3.056012 2.532225 0.000000 2.815055 7.705665 8.322438 4.261735 2.119384 2.795757 4.192650 2.653869 4.862384 5.182355 3.402630 4.508561 4.115177 5.169188 6.465995 6.258060 6.909332 1.102745 4.769337 6.488802 6.173797 6.897878 8.712638 5.448068 3.236170 2.161053 3.546043 3.936783 4.546957 5.463372 6.948373 0.000000 4.042980 7.785280 8.324983 4.875203 2.179386 2.767657 4.202414 3.241210 4.796291 5.257674 2.915697 4.352173 4.460040 5.325758 6.523280 6.205259 6.913848 1.121200 5.177034 6.586577 6.463999 7.058890 8.814718 6.022700 2.584770 2.707458 3.091681 2.931733 4.768950 5.080914 6.859802 1.805714 0.000000 4.176433 8.376226 8.542389 5.943214 2.105982 3.411015 4.604246 3.976970 4.804637 5.882093 2.619030 3.932875 5.436291 6.231784 7.011380 6.193336 7.136994 1.104032 6.296169 7.612053 7.661294 8.219382 9.205827 7.146203 3.732256 3.687566 2.245064 3.170872 3.973496 4.654771 6.652553 1.779507 1.800155 0.000000 5.395939 2.189549 4.510742 5.317072 6.370805 4.936442 4.184686 4.742067 5.166960 2.775930 6.921140 6.610608 3.446000 2.182784 2.741594 5.143295 4.082697 7.328911 3.907824 1.091206 3.440737 2.167648 3.614337 6.195956 4.904901 5.524146 8.012422 6.822667 7.162505 7.209827 6.151757 7.345763 7.363300 8.333185 0.000000 0.992163 6.083815 7.254168 2.824789 3.812264 3.309185 3.944160 2.005155 4.995279 4.094252 5.205093 5.494977 2.612896 3.628654 5.232488 5.989192 6.051354 4.047159 3.012202 4.671669 4.219324 4.905265 7.157258 4.046752 4.096508 2.359627 5.804895 5.817555 5.385015 6.594588 6.893822 3.301737 4.640488 4.863018 5.568955 0.000000 5.377587 6.317029 8.526763 2.778756 7.171109 5.904489 6.276172 4.731902 7.673834 5.431533 8.324770 8.701134 3.468204 3.950058 6.327891 8.327073 7.707449 7.332401 2.192672 3.442467 1.093639 2.177192 7.756269 2.570171 5.767311 4.735551 9.212431 8.308334 9.105163 9.595915 9.420143 6.852291 7.169936 8.414421 4.336192 4.895272 0.000000 6.129526 4.610568 6.976064 4.653255 7.628235 6.177438 5.956711 5.442958 7.190736 4.710523 8.485225 8.500152 3.923816 3.445008 5.100537 7.439433 6.493311 8.214424 3.422744 2.167449 2.170903 1.095672 5.969176 4.947886 6.020799 5.869115 9.520003 8.373169 9.008398 9.232768 8.495548 7.984108 8.103817 9.303205 2.490908 5.923565 2.496024 0.000000 7.655844 2.115536 2.114926 8.842284 7.988632 6.932199 5.509459 7.369602 5.499433 4.495643 7.929703 6.917845 6.606081 5.206234 3.151733 4.464312 3.140893 9.339003 7.512345 4.879588 7.300328 6.064971 1.100131 9.916688 7.122874 8.382344 8.937864 7.898205 7.359573 7.060945 4.909482 9.617493 9.592965 10.087226 3.930114 8.113935 8.216486 6.197638 0.000000 6.731271 2.120817 2.121478 8.317589 7.491086 6.538321 5.119463 6.791375 5.112410 4.169651 7.608719 6.507627 6.165442 4.909522 2.896949 4.141398 2.884368 8.850995 7.096566 4.805717 7.036444 5.974434 1.107860 9.428995 7.006428 7.872124 8.561044 7.835648 6.691039 6.830725 4.623227 8.985246 9.295305 9.559897 4.094700 7.129150 7.964815 6.254655 1.842774 0.000000 4.938974 8.734211 10.507188 2.048668 6.638605 5.990353 7.060290 4.597096 8.381292 6.929248 8.034502 8.856396 4.437848 5.737990 8.201652 9.469266 9.352028 6.098148 3.338835 6.109203 3.952556 5.358547 10.122661 1.100092 5.988539 3.896871 8.567337 8.207761 9.049365 9.870391 10.480026 5.271340 5.951641 6.970084 7.190868 4.259157 3.663880 6.044633 10.830088 10.272712 0.000000 5.032544 7.862781 9.854679 2.132962 7.175255 6.249007 6.980659 4.783248 8.353116 6.501165 8.547857 9.105136 4.122217 5.154144 7.596893 9.232590 8.863561 6.986022 2.794467 5.178935 2.861387 4.211054 9.244501 1.107323 6.321120 4.463597 9.240447 8.733906 9.302822 10.121904 10.289562 6.213875 6.942985 7.954012 6.195951 4.257712 2.349426 4.729311 9.891778 9.307103 1.804671 0.000000 5.459974 8.032200 10.001393 2.131852 6.936448 5.984663 6.879072 4.735291 8.276338 6.493087 8.199781 8.956382 4.082094 5.138065 7.683555 9.242957 8.946816 6.610119 2.772840 5.180808 2.867678 4.220652 9.492602 1.107111 5.738762 4.191343 8.892880 8.170586 9.336299 9.890882 10.303758 6.010026 6.281598 7.608686 6.206403 4.928167 2.378590 4.749859 10.052900 9.760894 1.805129 1.809058 0.000000 0.3193992 0.2190029 0.1366799 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= 269 269 269 269 270 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 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 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= 16653 NPrTT= 85639 LenC2= 14665 LenP2D= 46538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.11D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 269 269 269 269 270 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1089.26137544802 -1089.32971154026 -0.068336092246 -1089.53887662909 -0.209165088831 -1089.56979604504 -0.030919415949 -1089.58780788691 -0.018011841867 -1089.59070584926 -0.002897962352 -1089.59082590603 -0.000120056766 -1089.59085083182 -0.000024925797 -1089.59085343784 -0.000002606014 -1089.59073872325 0.000114714591 -1089.59073896691 -0.000000243664 -1089.59073911194 -0.000000145025 -1089.59073945770 -0.000000345763 -1089.59073947077 -0.000000013076 -1089.59073947120 -0.000000000424 -1089.59073947120 -0.000000000005 -1089.59073947123 -0.000000000026 -1089.59073947 17 1.086037081269e+03 -6.814218581908e+03 2.503249640796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763116543. IVT= 255492 IEndB= 255492 NGot= 2818572288 MDV= 2066314426 LenX= 2066314426 LenY= 2066236701 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.77167901e-01 8.83233342e-02 -1.19319320e+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 7 6 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 -0.023432931 -0.016459374 0.022959571 0.005956981 0.024604267 0.000200387 -0.018780681 0.010413161 0.002331808 0.015446115 -0.017080142 0.033309637 -0.000993662 -0.001527154 0.001908090 -0.007057699 0.006142249 0.020790294 -0.004828732 -0.017001973 -0.000827663 0.002217200 0.001398674 -0.018777977 0.016680875 -0.000762371 0.001754602 0.011709577 -0.004321053 -0.000916150 -0.008517538 0.001171210 0.010800238 0.000206855 -0.000214974 -0.003370553 0.000019580 -0.014753282 -0.008034271 -0.005407641 0.000363378 0.000240835 0.033246794 -0.026694064 -0.006287789 -0.008138754 -0.005034346 -0.000915188 0.005097470 -0.045133615 -0.003519033 0.004101864 -0.000798852 0.011189342 -0.019346293 0.013314606 -0.010710983 -0.009625235 0.011440286 -0.003398569 0.011126898 0.012526393 -0.001201824 -0.005249928 0.006293535 -0.002274442 -0.034660137 0.063930860 0.008118656 0.011963603 -0.006808312 -0.010387554 0.010500241 0.003302829 -0.013176875 0.009293294 -0.003493065 -0.006993265 0.004598719 -0.005289100 0.001964507 -0.000407423 0.002198665 -0.015056491 0.000060434 -0.004301473 0.005019726 -0.006682063 -0.002189614 -0.002601155 -0.005479836 -0.002501067 0.000000378 0.004654055 0.004124477 0.003125944 0.005677759 0.000405309 -0.014744301 -0.004532287 -0.004114297 0.000549334 -0.007234968 -0.000027988 0.000953198 0.010195797 0.008398704 0.008480678 0.006847319 -0.000110465 0.001466690 0.000172848 0.005686002 -0.001837370 -0.001825834 0.003277936 -0.006833603 -0.000520156 0.002236481 0.007000494 0.003093081 -0.003040159 0.004168825 0.005118232 0.004110368 -0.007923168 -0.005263795 -0.003682650 -0.006545011 0.063930860 0.012214614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.62744779137 -1089.62746075374 -0.000012962368 -1089.62746061635 0.000000137384 -1089.62746086475 -0.000000248398 -1089.62746087179 -0.000000007037 -1089.62746087692 -0.000000005136 -1089.62746087715 -0.000000000230 -1089.62746087722 -0.000000000067 -1089.62746087719 0.000000000034 -1089.62746088 9 1.084449129143e+03 -6.743902349087e+03 2.469412176916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763116543. IVT= 255492 IEndB= 255492 NGot= 2818572288 MDV= 2066314426 LenX= 2066314426 LenY= 2066236701 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -18.806927 -18.803661 -18.798870 -18.742947 -13.979687 -10.012844 -9.966281 -9.961066 -9.960088 -9.957450 -9.943683 -9.929071 -9.919283 -9.919051 -9.912886 -9.908881 -9.907885 -9.907605 -9.907281 -9.907099 -9.903188 -9.901303 -9.893717 -9.890207 -1.022754 -0.972794 -0.937875 -0.911141 -0.839284 -0.793629 -0.773784 -0.724382 -0.711465 -0.698286 -0.677423 -0.661910 -0.651548 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42 43 O O O O N C 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 -0.407959 -0.229826 -0.212055 -0.278492 -0.069135 -0.198945 0.050493 -0.328349 0.428530 0.172970 -0.417894 -0.545131 0.086994 0.245560 -0.021604 -0.593804 0.139669 -0.670404 0.190736 -0.409256 -0.406194 -0.225714 -0.254793 -0.539475 0.219417 0.229338 0.221498 0.190874 0.245488 0.207816 0.264196 0.247348 0.184914 0.233029 0.266778 0.354252 0.252269 0.232398 0.232021 0.235904 0.239060 0.223892 0.213584 0.00000 -10.01284 -9.96628 -9.96107 -9.96009 -9.95745 -9.94368 -9.92907 -9.91928 -9.91905 -9.91289 -9.90888 -9.90788 -9.90761 -9.90728 -9.90710 -9.90319 -9.90130 -9.89372 -9.89021 -1.02275 -0.97279 -0.93787 -0.91114 -0.83928 -0.79363 -0.77378 -0.72438 -0.71146 -0.69829 -0.67742 -0.66191 -0.65155 -0.63380 -0.60671 -0.60020 -0.57257 -0.56570 -0.54935 -0.52941 -0.51097 -0.50008 -0.48039 -0.46550 -0.46130 -0.45508 -0.44408 -0.43104 -0.42932 -0.41953 -0.41607 -0.40894 -0.40652 -0.40169 -0.39034 -0.37927 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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0.36148 0.49443 0.27078 1.13242 0.85924 0.95126 0.91986 1.06308 1.03759 1.30344 0.27825 0.28841 0.45699 1.13241 0.85925 0.95349 0.91226 1.12625 0.94713 1.33288 0.35972 0.16651 0.47240 1.13231 0.85939 0.94143 0.90410 0.95914 1.17763 1.29590 0.14783 0.39487 0.47548 1.15934 0.83090 0.82473 0.76945 0.90850 0.88887 1.22832 0.03839 0.06362 0.37844 1.17432 0.81390 0.72337 0.63799 0.88455 0.81266 0.90991 0.05651 0.00419 0.16446 1.17432 0.81366 0.74573 0.47526 0.90585 0.89581 0.79394 -0.03761 -0.03384 0.18055 1.17438 0.81385 0.72836 0.69903 0.94543 0.90247 0.71525 0.23830 0.13274 -0.00266 1.17435 0.81381 0.74846 0.43736 0.90798 0.90388 0.77901 -0.28408 -0.09285 0.19867 1.17425 0.81373 0.74176 0.49735 0.89739 0.91539 0.82079 -0.13458 -0.11186 0.22178 1.17434 0.81417 0.73056 0.63843 0.81326 0.91645 0.89990 0.03379 0.18565 0.20258 1.17424 0.81412 0.72346 0.65423 0.89919 0.86413 0.92211 0.15929 0.12629 0.19726 1.17428 0.81368 0.74361 0.44389 0.90526 0.89857 0.81182 -0.12012 -0.06802 0.22856 1.17434 0.81372 0.75102 0.47884 0.90281 0.91960 0.78191 -0.13938 -0.09509 0.18331 1.17433 0.81374 0.76046 0.39606 0.96579 0.73780 0.86744 0.07576 -0.00075 0.22437 1.17429 0.81403 0.74241 0.57859 0.94203 0.89895 0.80622 0.19316 0.19009 0.25453 1.17436 0.81383 0.76694 0.33028 0.81222 0.89969 0.85725 0.03401 -0.06244 0.20035 1.17427 0.81431 0.73383 0.70188 0.86046 0.88863 0.93372 0.15375 0.18205 0.21737 1.17444 0.81375 0.76826 0.38645 0.83748 0.87993 0.81665 -0.06042 0.01543 0.20319 1.17433 0.81399 0.74877 0.57179 0.94537 0.90872 0.77501 0.12304 0.11259 0.22951 1.17430 0.81407 0.74441 0.54668 0.93873 0.89185 0.81053 0.13156 0.07702 0.26957 1.17440 0.81407 0.75166 0.54947 0.91647 0.92574 0.76430 -0.03492 0.15073 0.23602 1.17461 0.81398 0.77634 0.61052 0.68720 0.81470 0.99264 0.06609 0.06986 0.19357 1.17435 0.81431 0.74826 0.68589 0.71633 0.95153 0.96621 0.07751 0.20612 0.19205 0.50497 0.28883 0.51619 0.23376 0.51690 0.27143 0.51122 0.30261 0.50971 0.24982 0.51294 0.28139 0.51198 0.22903 0.51424 0.22294 0.50928 0.30782 0.51395 0.26825 0.51292 0.20091 0.48902 0.16567 0.51569 0.24392 0.51629 0.25952 0.51512 0.24719 0.51423 0.25740 0.51294 0.24291 0.51177 0.26646 0.51154 0.26533 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 N C 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 -0.418083 -0.290543 -0.262293 -0.288085 -0.090557 -0.181862 0.086327 -0.347166 0.413421 0.163996 -0.409122 -0.534317 0.168487 0.228917 -0.014983 -0.594286 0.173507 -0.660272 0.164850 -0.403116 -0.398737 -0.247936 -0.199512 -0.532558 0.206193 0.250048 0.211668 0.186170 0.240478 0.205666 0.258993 0.262822 0.182901 0.217803 0.286172 0.345314 0.240386 0.224194 0.237691 0.228367 0.244156 0.221776 0.223125 0.00000 1.19983331e+00 4.73835718e-01 -4.51759817e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0497 1.2044 -1.1483 3.4741 -113.2871 -123.8162 -144.1285 2.2805 -1.1126 5.1137 13.7902 3.2610 -17.0512 2.2805 -1.1126 5.1137 146.4326 63.1615 47.7066 -34.2472 46.0423 25.0059 -0.4553 24.8747 -0.7319 -7.5882 -5063.6277 -3737.6584 -409.5428 89.4691 72.7395 -113.7853 49.2333 95.3177 75.1814 -1417.4268 -1022.5601 -773.2053 4.8646 -9.4480 -30.6663 0 -1089.6274609 5.244E-9 2.382E-5 10.2526597,2.4245089,-12.6771686,1.6954654,-0.8272038,3.8019456 C01 [X(C19H19N1O4)] 1.1998333 0.4738357 -0.4517598 @ 0.000033193 -0.000003815 -0.000006301 0.000020229 0.000036149 -0.000022351 -0.000071035 -0.000008228 -0.000009285 0.000002663 0.000029253 -0.000020476 0.000001855 0.000021854 0.000052329 0.000005112 0.000015339 -0.000029536 -0.000001735 -0.000051687 0.000001395 0.000019934 0.000010312 0.000011055 0.000031963 -0.000009397 -0.000005138 -0.000016168 0.000098201 -0.000000318 -0.000024323 -0.000016209 -0.000052997 0.000004235 -0.000015763 0.000001864 -0.000033604 0.000038467 -0.000004710 0.000004117 -0.000040464 0.000000651 -0.000035990 -0.000083648 0.000016522 -0.000043728 0.000039169 -0.000002026 0.000093490 -0.000027347 -0.000000711 0.000026677 -0.000018911 -0.000046651 0.000007009 -0.000045640 0.000048780 0.000025312 0.000002955 0.000002167 -0.000018596 0.000009750 -0.000000815 -0.000011431 0.000021057 -0.000005735 -0.000000793 0.000018407 0.000022507 -0.000007225 -0.000001847 0.000013507 -0.000005245 0.000001499 0.000012619 -0.000006051 -0.000003976 0.000002083 0.000006973 0.000002678 0.000004849 0.000013533 -0.000005757 0.000023491 0.000007394 -0.000000549 -0.000004963 0.000011149 -0.000001074 0.000003589 0.000011966 -0.000012246 0.000004237 -0.000001438 -0.000000718 -0.000000244 -0.000008031 0.000005668 0.000016378 0.000009671 0.000007824 0.000009692 -0.000009715 -0.000004515 -0.000002640 -0.000016965 0.000008024 -0.000008261 -0.000008261 0.000001125 -0.000003242 -0.000004504 -0.000005021 0.000002136 0.000000111 -0.000013874 0.000002427 -0.000001777 -0.000021637 -0.000009666 -0.000005948 0.000013204 -0.000007348 -0.000013668 0.000010713 -0.000006383 0.000009645 0.000000674 -0.000002481 306.2075999999998 AuxInfo=1/0/N:18,24,22,20,21,12,11,16,23,9,14,19,17,7,13,10,6,8,15,5,1,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3/rA:43OOOONCC3CC3C3CCC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s7;s5;s9s11;s8;s10s13;s2s10;s9;s3s15s16;s5;s4s13;s14;s19;s20s21;s2s3;s4;s6;s8;s11;s11;s12;s12;s16;s18;s18;s18;s20;s1;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000158089 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:18,24,22,20,21,12,11,16,23,9,14,19,17,7,13,10,6,8,15,5,1,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3/rA:43OOOONCC3CC3C3CCC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s7;s5;s9s11;s8;s10s13;s2s10;s9;s3s15s16;s5;s4s13;s14;s19;s20s21;s2s3;s4;s6;s8;s11;s11;s12;s12;s16;s18;s18;s18;s20;s1;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26126.inp" -scrdir="/scratch/" chk=000158089-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 000158089 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 14 12 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 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| 0.000188 0.000038 0.017250 0.004510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.463275e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2100.4136142476 278 652 278 86 86 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 0 306.2075999999998 AuxInfo=1/0/N:18,24,22,20,21,12,11,16,23,9,14,19,17,7,13,10,6,8,15,5,1,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3/rA:43OOOONCC3CC3C3CCC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s7;s5;s9s11;s8;s10s13;s2s10;s9;s3s15s16;s5;s4s13;s14;s19;s20s21;s2s3;s4;s6;s8;s11;s11;s12;s12;s16;s18;s18;s18;s20;s1;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.668782 0.000000 6.606896 2.386538 0.000000 3.330855 6.735927 8.466232 0.000000 2.902410 6.275771 6.503425 5.091250 0.000000 2.463610 5.082166 5.725641 4.187203 1.478119 0.000000 3.087188 3.790486 4.198954 5.096980 2.499748 1.531003 0.000000 1.481370 5.328861 6.445720 2.764710 2.514245 1.541260 2.548104 0.000000 4.061365 4.206621 3.768523 6.457822 2.850354 2.564991 1.415817 3.796142 0.000000 3.486065 2.551360 3.666154 4.882898 3.807106 2.538185 1.440088 2.915256 2.493098 0.000000 4.249611 6.499147 6.253538 6.445192 1.476749 2.439103 2.844264 3.825052 2.524500 4.266528 0.000000 4.503778 5.725008 5.053636 7.095022 2.453666 2.974111 2.548806 4.338524 1.520870 3.884172 1.536646 0.000000 2.480076 4.501670 6.107307 2.390293 3.841046 2.514021 2.913789 1.519529 4.320779 2.497157 4.951526 5.251201 0.000000 3.336267 3.113108 4.867573 3.705352 4.342318 2.900944 2.538607 2.563075 3.844771 1.482396 5.135415 5.085874 1.423321 0.000000 4.646753 1.429146 2.329095 6.156525 4.905480 3.806135 2.412001 4.286165 2.795761 1.406545 5.081448 4.316631 3.790851 2.545569 0.000000 5.127202 3.640798 2.520115 7.479051 4.271003 3.876877 2.469284 4.961098 1.424987 2.898856 3.822074 2.537009 5.195122 4.380815 2.448982 0.000000 5.331301 2.316049 1.423371 7.312351 5.085202 4.318513 2.788683 5.116655 2.405923 2.465305 4.905067 3.797723 4.944736 3.840716 1.408008 1.390604 0.000000 3.363675 7.536093 7.941738 4.927102 1.471522 2.474682 3.832976 2.939043 4.313516 4.999335 2.473263 3.774640 4.366197 5.211409 6.220336 5.736927 6.519310 0.000000 3.306898 5.425496 7.295962 1.413038 4.998682 3.784728 4.333527 2.540006 5.742084 3.801541 6.205691 6.632408 1.421579 2.456310 4.979308 6.589385 6.233915 5.215553 0.000000 4.577927 2.931809 5.140410 4.226307 5.751229 4.292553 3.838835 3.860425 5.030423 2.546228 6.488208 6.372792 2.456268 1.424417 3.039845 5.296581 4.444143 6.568631 2.816722 0.000000 4.562772 5.336121 7.487896 2.491744 6.260919 4.935443 5.207373 3.851319 6.597255 4.338021 7.362430 7.663330 2.471674 2.856503 5.258639 7.234007 6.629049 6.569648 1.413359 2.456360 0.000000 5.066919 4.229221 6.511900 3.753800 6.555998 5.117608 4.986247 4.347312 6.277194 3.827024 7.461775 7.530259 2.828198 2.454910 4.435592 6.659403 5.842249 7.133078 2.429730 1.406199 1.413549 0.000000 6.679990 1.485312 1.479736 8.118904 7.109326 6.100810 4.653122 6.511098 4.644021 3.685930 7.121130 6.079611 5.857917 4.512886 2.308964 3.652838 2.294365 8.475832 6.847551 4.408101 6.789392 5.671531 0.000000 4.696919 7.845247 9.736677 1.464083 6.493148 5.626259 6.532761 4.225976 7.907545 6.213922 7.848565 8.550863 3.732416 4.916167 7.425771 8.897004 8.649391 6.175966 2.461586 5.128860 2.879325 4.291736 9.260041 0.000000 3.387482 5.316303 6.082752 4.244906 2.141935 1.131866 2.141935 2.112346 3.142008 2.883678 2.771906 3.535388 2.695673 3.041757 4.137974 4.366884 4.727556 2.765471 3.800767 4.268267 4.840220 5.009526 6.422218 5.586382 0.000000 2.115272 6.332314 7.494079 2.354125 2.786755 2.169143 3.485658 1.105748 4.671307 3.922202 4.159899 4.987090 2.136884 3.404208 5.318705 5.923590 6.151057 2.626120 2.638158 4.563227 4.028229 4.796777 7.561611 3.713980 2.380462 0.000000 4.882364 7.558889 7.174419 7.141399 2.106775 3.382646 3.906244 4.616211 3.474442 5.340013 1.105086 2.176688 5.876526 6.177695 6.133974 4.680213 5.864043 2.584466 7.064828 7.550677 8.288866 8.479685 8.115412 8.504942 3.709188 4.796891 0.000000 4.900470 6.530543 6.350897 6.613101 2.166270 2.686456 3.085084 4.156771 2.876074 4.371796 1.122589 2.189497 5.085442 5.182925 5.171464 4.062150 5.047239 2.918064 6.295008 6.435389 7.358176 7.396688 7.206303 7.968790 2.547096 4.403326 1.794712 0.000000 4.419467 6.178589 5.419709 7.358042 2.749443 3.485505 3.122500 4.613495 2.157771 4.406179 2.157039 1.107291 5.644803 5.574129 4.798314 2.980066 4.228908 3.972269 6.996717 6.891439 8.085014 8.018677 6.436645 8.811618 4.266804 5.274582 2.429068 3.086289 0.000000 5.604161 6.152020 5.125276 8.097972 3.417769 3.924583 3.385983 5.363464 2.167006 4.603993 2.183072 1.107430 6.189297 5.892824 4.810785 2.695085 4.046676 4.624361 7.579431 7.093564 8.545087 8.311382 6.324869 9.546407 4.292618 5.983989 2.565172 2.472438 1.785891 0.000000 6.005145 4.485141 2.827331 8.512772 4.908637 4.762621 3.464676 5.925636 2.200213 3.992310 4.204994 2.754545 6.261931 5.474308 3.443297 1.093498 2.171095 6.353176 7.664399 6.366372 8.327200 7.739109 4.189942 9.943760 5.246632 6.852597 4.884758 4.464265 3.056012 2.532226 0.000000 2.815055 7.705664 8.322438 4.261735 2.119385 2.795757 4.192650 2.653869 4.862384 5.182355 3.402629 4.508561 4.115178 5.169189 6.465995 6.258060 6.909332 1.102746 4.769337 6.488801 6.173797 6.897878 8.712638 5.448068 3.236169 2.161054 3.546043 3.936783 4.546957 5.463373 6.948373 0.000000 4.042980 7.785279 8.324982 4.875202 2.179386 2.767657 4.202414 3.241209 4.796290 5.257673 2.915696 4.352173 4.460040 5.325758 6.523280 6.205258 6.913848 1.121199 5.177034 6.586576 6.463999 7.058889 8.814718 6.022699 2.584769 2.707458 3.091681 2.931733 4.768950 5.080915 6.859802 1.805714 0.000000 4.176434 8.376226 8.542388 5.943214 2.105983 3.411014 4.604246 3.976970 4.804636 5.882093 2.619029 3.932875 5.436291 6.231784 7.011380 6.193335 7.136993 1.104031 6.296169 7.612053 7.661294 8.219382 9.205827 7.146203 3.732256 3.687566 2.245063 3.170871 3.973497 4.654771 6.652553 1.779507 1.800154 0.000000 5.395938 2.189549 4.510742 5.317072 6.370804 4.936442 4.184685 4.742067 5.166960 2.775930 6.921139 6.610607 3.445999 2.182783 2.741594 5.143295 4.082698 7.328911 3.907824 1.091206 3.440737 2.167649 3.614337 6.195955 4.904901 5.524145 8.012422 6.822666 7.162504 7.209827 6.151757 7.345763 7.363299 8.333184 0.000000 0.992163 6.083815 7.254168 2.824789 3.812263 3.309185 3.944159 2.005156 4.995278 4.094252 5.205093 5.494976 2.612897 3.628655 5.232488 5.989192 6.051354 4.047159 3.012203 4.671669 4.219324 4.905265 7.157258 4.046752 4.096508 2.359627 5.804895 5.817555 5.385015 6.594588 6.893822 3.301737 4.640488 4.863018 5.568955 0.000000 5.377587 6.317029 8.526764 2.778756 7.171109 5.904489 6.276172 4.731902 7.673834 5.431534 8.324770 8.701133 3.468204 3.950058 6.327892 8.327073 7.707449 7.332401 2.192672 3.442467 1.093640 2.177192 7.756270 2.570171 5.767311 4.735551 9.212431 8.308334 9.105163 9.595915 9.420144 6.852291 7.169935 8.414420 4.336192 4.895272 0.000000 6.129526 4.610568 6.976064 4.653256 7.628236 6.177438 5.956711 5.442959 7.190736 4.710523 8.485224 8.500152 3.923816 3.445008 5.100537 7.439433 6.493312 8.214424 3.422744 2.167449 2.170903 1.095673 5.969177 4.947886 6.020800 5.869115 9.520003 8.373169 9.008398 9.232768 8.495548 7.984109 8.103817 9.303205 2.490908 5.923566 2.496025 0.000000 7.655844 2.115537 2.114926 8.842285 7.988631 6.932199 5.509460 7.369602 5.499433 4.495643 7.929704 6.917845 6.606082 5.206234 3.151734 4.464312 3.140893 9.339004 7.512345 4.879588 7.300328 6.064972 1.100132 9.916688 7.122874 8.382344 8.937864 7.898204 7.359573 7.060945 4.909482 9.617494 9.592965 10.087226 3.930114 8.113935 8.216486 6.197638 0.000000 6.731271 2.120818 2.121479 8.317589 7.491086 6.538321 5.119463 6.791375 5.112410 4.169651 7.608719 6.507627 6.165442 4.909521 2.896949 4.141399 2.884368 8.850996 7.096566 4.805718 7.036444 5.974434 1.107860 9.428995 7.006428 7.872124 8.561044 7.835647 6.691038 6.830725 4.623226 8.985246 9.295304 9.559896 4.094700 7.129150 7.964816 6.254656 1.842775 0.000000 4.938974 8.734211 10.507188 2.048668 6.638605 5.990353 7.060290 4.597096 8.381291 6.929248 8.034501 8.856395 4.437848 5.737990 8.201652 9.469266 9.352028 6.098148 3.338835 6.109202 3.952556 5.358546 10.122660 1.100092 5.988539 3.896871 8.567337 8.207761 9.049365 9.870392 10.480025 5.271339 5.951641 6.970085 7.190868 4.259157 3.663880 6.044633 10.830088 10.272711 0.000000 5.032544 7.862781 9.854679 2.132962 7.175255 6.249007 6.980658 4.783248 8.353116 6.501165 8.547856 9.105136 4.122216 5.154145 7.596893 9.232589 8.863561 6.986022 2.794467 5.178934 2.861387 4.211053 9.244501 1.107323 6.321120 4.463597 9.240447 8.733906 9.302822 10.121905 10.289562 6.213875 6.942985 7.954012 6.195951 4.257712 2.349426 4.729312 9.891779 9.307103 1.804671 0.000000 5.459974 8.032200 10.001393 2.131853 6.936448 5.984663 6.879072 4.735291 8.276338 6.493087 8.199781 8.956382 4.082094 5.138065 7.683556 9.242957 8.946817 6.610119 2.772840 5.180808 2.867678 4.220652 9.492602 1.107111 5.738762 4.191343 8.892879 8.170586 9.336299 9.890883 10.303759 6.010026 6.281598 7.608686 6.206404 4.928167 2.378590 4.749860 10.052900 9.760894 1.805129 1.809058 0.000000 C19H19NO4 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 0 306.2075999999998 AuxInfo=1/0/N:18,24,22,20,21,12,11,16,23,9,14,19,17,7,13,10,6,8,15,5,1,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3/rA:43OOOONCC3CC3C3CCC3C3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s7;s7;s5;s9s11;s8;s10s13;s2s10;s9;s3s15s16;s5;s4s13;s14;s19;s20s21;s2s3;s4;s6;s8;s11;s11;s12;s12;s16;s18;s18;s18;s20;s1;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3193992 0.2190030 0.1366799 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= 16653 NPrTT= 85639 LenC2= 14665 LenP2D= 46538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.11D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 269 269 270 270 270 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1089.31931834822 -1089.36473241896 -0.045414070739 -1089.57398341509 -0.209250996136 -1089.60885876953 -0.034875354439 -1089.62455416890 -0.015695399369 -1089.62733883047 -0.002784661566 -1089.62749250277 -0.000153672305 -1089.62751639870 -0.000023895929 -1089.62752014182 -0.000003743117 -1089.62748666359 0.000033478229 -1089.62748729870 -0.000000635112 -1089.62748710966 0.000000189034 -1089.62748749181 -0.000000382150 -1089.62748751518 -0.000000023365 -1089.62748751558 -0.000000000400 -1089.62748751564 -0.000000000065 -1089.62748751561 0.000000000038 -1089.62748752 17 1.084448943767e+03 -6.743902062425e+03 2.469412016894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763117003. IVT= 255952 IEndB= 255952 NGot= 2818572288 MDV= 2066313966 LenX= 2066313966 LenY= 2066236241 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= 38781 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= 2818571576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873786. 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= 38781 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= 1.65D-14 1.00D-09 XBig12= 6.51D+02 1.25D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.83D+02 2.05D+00. 129 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 8.02D-01 5.63D-02. 129 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 5.45D-04 1.38D-03. 93 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 6.36D-08 1.74D-05. 12 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 7.02D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 4.20D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 623 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.046 4.315 267.974 4.283 5.466 125.838 553.976 5.540 504.566 11.443 28.636 220.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4557.300S Sat Sep 2 06:25:23 2017 -18.80693 -18.80366 -18.79887 -18.74295 -13.97969 -10.01285 -9.96628 -9.96107 -9.96009 -9.95745 -9.94368 -9.92907 -9.91929 -9.91906 -9.91289 -9.90888 -9.90789 -9.90761 -9.90729 -9.90710 -9.90319 -9.90131 -9.89372 -9.89021 -1.02275 -0.97279 -0.93788 -0.91114 -0.83929 -0.79363 -0.77379 -0.72438 -0.71147 -0.69829 -0.67742 -0.66191 -0.65155 -0.63380 -0.60672 -0.60020 -0.57258 -0.56570 -0.54935 -0.52941 -0.51098 -0.50008 -0.48039 -0.46550 -0.46130 -0.45508 -0.44408 -0.43104 -0.42932 -0.41953 -0.41607 -0.40894 -0.40652 -0.40169 -0.39034 -0.37927 -0.37516 -0.36795 -0.36524 -0.35252 -0.34929 -0.34136 -0.33781 -0.33182 -0.32917 -0.32757 -0.31987 -0.31405 -0.30690 -0.29883 -0.29340 -0.28873 -0.28253 -0.27883 -0.26460 -0.25444 -0.23790 -0.20763 -0.19501 -0.19156 -0.17562 -0.15098 -0.06332 -0.03415 -0.01734 0.00227 0.03098 0.03321 0.05874 0.06604 0.07762 0.08390 0.09328 0.09559 0.09878 0.10104 0.10543 0.11226 0.12093 0.12656 0.13397 0.14217 0.14336 0.15488 0.15569 0.16063 0.16297 0.16570 0.16636 0.17332 0.17543 0.18179 0.18430 0.19309 0.19485 0.19877 0.20243 0.20954 0.21840 0.22393 0.22533 0.22971 0.23805 0.23912 0.24424 0.24939 0.25694 0.26157 0.26902 0.27761 0.28043 0.28375 0.28548 0.29349 0.29536 0.29891 0.30527 0.31173 0.31536 0.32453 0.32988 0.34178 0.34396 0.35390 0.35786 0.36126 0.36438 0.36696 0.37454 0.37734 0.38032 0.38368 0.39342 0.39851 0.40308 0.40766 0.40935 0.41696 0.43378 0.43580 0.44092 0.44936 0.45612 0.45856 0.46645 0.47958 0.48487 0.49025 0.49996 0.51224 0.52074 0.53791 0.54983 0.55230 0.56235 0.57715 0.59018 0.59300 0.60974 0.61495 0.61808 0.62585 0.63655 0.65248 0.66829 0.67902 0.69408 0.70373 0.71938 0.73580 0.74908 0.76183 0.78679 0.79299 0.80223 0.81871 0.82762 0.83747 0.84306 0.85058 0.85371 0.86228 0.88853 0.89046 0.90712 0.91424 0.93046 0.95509 0.96783 0.97419 0.99068 0.99385 1.00323 1.01499 1.03095 1.03754 1.04398 1.05356 1.06550 1.07406 1.07925 1.08744 1.10459 1.11969 1.12196 1.13742 1.14061 1.15147 1.16314 1.18108 1.20077 1.21514 1.22016 1.23411 1.26218 1.26493 1.30367 1.31199 1.31640 1.36739 1.38780 1.41025 1.41571 1.48813 1.51210 1.66853 1.76517 1.78120 1.79614 1.83485 22.29333 22.45894 22.47060 22.50690 22.53851 22.56146 22.59373 22.60112 22.62344 22.63594 22.66133 22.68798 22.69832 22.71931 22.74638 22.75405 22.77033 22.81838 22.84418 31.58397 41.53684 41.54877 41.55917 41.57069 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 N C 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 -0.418076 -0.290540 -0.262310 -0.288086 -0.090434 -0.181985 0.086331 -0.347155 0.413409 0.163912 -0.409246 -0.534268 0.168476 0.228898 -0.015066 -0.594257 0.173577 -0.660308 0.164850 -0.403056 -0.398717 -0.247925 -0.199517 -0.532562 0.206235 0.250061 0.211687 0.186191 0.240481 0.205662 0.258991 0.262849 0.182918 0.217806 0.286153 0.345317 0.240390 0.224184 0.237695 0.228375 0.244159 0.221777 0.223124 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 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.072759 -0.290540 -0.262310 -0.288086 -0.090434 0.024250 0.086331 -0.097094 0.413409 0.163912 -0.011367 -0.088124 0.168476 0.228898 -0.015066 -0.335267 0.173577 0.003264 0.164850 -0.116902 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229.3626 263.7612 285.0631 289.4051 300.6212 305.5234 316.8483 325.3135 353.6926 360.3869 379.0051 408.8190 466.1068 478.3058 488.7473 505.9069 540.0808 550.0756 570.3624 610.9406 629.8609 642.8450 684.0901 686.3224 706.4444 719.5125 743.7858 749.4988 781.6756 786.0458 799.5621 820.2184 841.5064 862.3683 871.9259 884.9006 908.1508 935.5893 949.0090 962.8336 974.9342 985.8177 1017.4277 1027.7261 1059.8599 1072.2238 1075.5988 1077.5772 1088.2482 1109.5359 1113.5932 1132.8463 1142.0469 1152.2714 1168.9896 1179.0907 1186.6797 1188.9108 1201.5896 1219.8508 1227.5382 1241.0233 1246.3921 1267.0836 1294.2150 1304.5989 1328.2069 1331.1942 1343.4270 1358.9634 1366.1985 1371.9787 1394.2137 1404.7401 1422.9355 1432.9885 1435.9368 1439.3978 1446.6929 1462.1793 1466.0385 1467.5925 1475.1422 1477.9041 1479.4991 1486.8555 1488.3826 1584.0477 1607.4398 1611.8721 1632.1166 2723.9209 2823.9166 2845.6303 2962.0429 2978.7243 2986.0640 3016.6759 3030.0880 3032.2726 3038.0942 3050.7342 3085.1497 3112.4388 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