Gaussian 09 GINC-KIMIK2027 CBGUSER 000119367 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.20440639999975 0 1 AuxInfo=1/0/N:22,23,9,10,24,25,18,12,20,8,26,13,14,19,17,15,11,16,21,2,1,7,6,3,4,5/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:39FFO1OO1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8s9;s7;s7;s11;s12;s1s11;s3s13s14;s15;s13;s2s17s18;s17;s4s5s14;s20;s20;s22;s23;s6s24s25;s8;s9;s9;s10;s10;s12;s18;s22;s23;s24;s25;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23448.inp" -scrdir="/scratch/" chk=000119367.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000119367 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 19 19 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 18.9984033 18.9984033 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 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 17 17 18 18 20 20 22 22 23 23 24 24 25 25 15 19 16 21 38 21 26 39 8 11 12 9 10 27 10 28 29 30 31 13 15 14 32 16 18 16 21 17 19 20 19 33 22 23 24 34 25 35 26 36 26 37 1.3322 1.3313 1.2105 1.366 0.9989 1.2192 1.3721 0.9894 1.4735 1.4288 1.3776 1.5256 1.5245 1.1034 1.5101 1.0907 1.0908 1.0909 1.0907 1.4127 1.4211 1.3758 1.1091 1.5075 1.404 1.4629 1.4629 1.3978 1.412 1.4747 1.3881 1.1002 1.4031 1.4085 1.396 1.0911 1.3902 1.0911 1.4025 1.0852 1.407 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 26 8 8 11 7 7 7 9 10 8 8 10 10 28 8 8 9 9 30 7 7 13 7 7 14 11 11 16 12 12 16 1 1 11 3 3 13 15 15 19 13 13 19 2 2 17 17 17 22 4 4 5 20 20 24 20 20 25 22 22 26 23 23 26 6 6 24 4 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 38 39 11 12 12 9 10 27 27 27 28 29 28 29 29 30 31 30 31 31 13 15 15 14 32 32 16 18 18 16 21 21 11 17 17 13 14 14 19 20 20 19 33 33 17 18 18 22 23 23 5 14 14 24 34 34 25 35 35 26 36 36 26 37 37 24 25 25 111.7301 112.2979 121.738 118.0521 120.1554 119.0627 119.4244 111.3551 119.0362 119.797 118.6667 120.9673 120.2117 119.2704 109.9027 119.9209 118.9842 119.4818 120.2813 110.1387 118.6009 123.8184 117.5638 123.2048 117.0512 119.7434 122.239 120.7005 117.0563 121.6835 116.9176 121.3832 120.3337 116.6137 123.0496 120.6201 125.8559 113.5221 116.6319 121.8591 121.5083 119.4035 118.7013 121.8952 118.607 118.7786 122.6117 119.8794 119.8891 120.2305 119.6854 113.5788 126.7276 120.3717 119.9851 119.6432 120.3609 119.8073 119.8313 118.3268 120.4931 121.1797 118.3804 121.9482 119.6712 122.5996 115.0712 122.3291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 39 39 11 11 11 12 12 12 8 8 12 12 8 8 11 11 7 7 27 27 7 7 27 27 28 28 29 29 7 7 15 15 7 7 13 13 7 7 32 32 11 11 18 18 11 11 16 16 12 12 21 21 12 12 16 16 1 1 11 11 15 15 20 20 15 15 19 19 13 13 33 33 17 17 23 23 17 17 22 22 20 20 34 34 20 20 35 35 22 22 36 36 23 23 37 37 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 21 21 26 26 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 16 16 16 16 21 21 21 21 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 14 24 25 9 10 27 9 10 27 13 15 13 15 14 32 14 32 28 29 28 29 30 31 30 31 30 31 30 31 16 18 16 18 1 17 1 17 16 21 16 21 3 14 3 14 19 33 19 33 3 13 3 13 4 5 4 5 19 20 19 20 2 18 2 18 22 23 22 23 2 17 2 17 24 34 24 34 25 35 25 35 26 36 26 36 26 37 26 37 6 25 6 25 6 24 6 24 1.7312 -179.24 -0.8971 179.1866 135.5169 66.3768 -80.0434 -41.7996 -110.9397 102.6402 -171.1669 10.3651 6.0941 -172.3739 173.6322 -6.6598 -3.7283 175.9797 140.7108 -0.601 -1.0101 -142.3219 -0.7125 -141.3293 142.8744 2.2576 -142.4016 -0.392 -1.3275 140.682 -1.3999 179.3618 177.1643 -2.074 1.292 -179.3714 -177.1906 2.1459 -3.6708 177.7575 176.6288 -1.9429 174.3174 -5.2122 -6.418 174.0524 0.6682 -179.4316 -178.6084 1.2918 -171.7601 7.7404 6.748 -173.7514 -170.3337 8.6136 11.09 -169.9627 178.616 -1.0821 -0.7435 179.5583 179.8155 -0.7878 -0.4852 178.9115 -109.5788 70.7916 70.7377 -108.8919 -179.7771 0.8272 0.326 -179.0697 -179.9254 0.0835 -0.297 179.7118 179.7988 0.0589 0.1704 -179.5694 0.2421 -179.9926 -179.7667 -0.0015 0.0044 -179.8276 179.7442 -0.0878 -179.9767 -0.0665 0.2597 -179.8301 179.8601 -0.0564 -0.304 179.7795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 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 39 39 39 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= 87321 LenC2= 13670 LenP2D= 43088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.24D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00751 0.00885 0.01087 0.01336 0.01543 0.01602 0.01681 0.01715 0.01773 0.01834 0.01870 0.02007 0.02009 0.02023 0.02036 0.02062 0.02067 0.02069 0.02093 0.02098 0.02102 0.02111 0.02137 0.02139 0.02151 0.02226 0.02297 0.02423 0.02603 0.02956 0.03060 0.03355 0.03912 0.04263 0.06206 0.09223 0.10456 0.10529 0.15689 0.15926 0.15991 0.16000 0.16001 0.16025 0.16043 0.16136 0.16226 0.16422 0.17357 0.22009 0.22230 0.22996 0.23261 0.23721 0.23894 0.24580 0.24910 0.24963 0.24992 0.24998 0.24998 0.25008 0.25216 0.25471 0.26116 0.26153 0.26752 0.29424 0.30303 0.30624 0.31433 0.32837 0.33325 0.33700 0.34443 0.34585 0.34711 0.34712 0.34730 0.34742 0.35001 0.35011 0.35366 0.35473 0.35640 0.36783 0.39547 0.40442 0.40560 0.41685 0.42116 0.43850 0.44285 0.44693 0.44863 0.45460 0.45848 0.46212 0.47219 0.47770 0.48417 0.49543 0.49673 0.50459 0.51594 0.52359 0.55317 0.60180 0.92794 0.96750 RFO step: Lambda=-1.36906815D-07. 1 2 0.00064112 0.00000022 0.00000017 0.00000012 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 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 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 2.66918 2.66078 2.40223 2.62587 1.88431 2.38930 2.64906 1.86999 2.78418 2.68939 2.59433 2.89403 2.88841 2.06562 2.90234 2.06544 2.06675 2.06744 2.06408 2.70423 2.69058 2.63345 2.06510 2.84482 2.67242 2.77933 2.80583 2.67142 2.69268 2.81193 2.62553 2.06727 2.68538 2.69051 2.66070 2.06651 2.65553 2.06626 2.67622 2.07388 2.67274 2.06653 1.88270 1.94040 2.13623 2.06968 2.07716 2.08673 2.09015 1.97696 2.04853 2.04041 2.04180 2.07757 2.07938 2.04235 1.99548 2.04923 2.04688 2.03953 2.09104 2.00237 2.06792 2.16582 2.04934 2.19199 2.02681 2.06435 2.14618 2.08941 2.04745 2.09222 1.99173 2.19884 2.07613 2.03348 2.17357 2.09402 2.20616 1.98301 1.99940 2.14444 2.13932 2.09220 2.06085 2.13006 2.06401 2.05764 2.16078 2.09982 2.12064 2.06269 2.11700 1.99845 2.16765 2.11365 2.09211 2.07741 2.11585 2.09144 2.07581 2.08849 2.09094 2.10375 2.08815 2.11761 2.07742 2.14697 2.03872 2.09749 0.01029 3.13812 -0.00746 3.13215 2.47797 1.24642 -1.27421 -0.64681 -1.87836 1.88420 -3.00565 0.15168 0.11907 -3.00679 3.04903 -0.08307 -0.07633 3.07475 2.45963 -0.05794 -0.04705 -2.56463 0.04186 -2.45223 2.54074 0.04665 -2.55325 -0.00253 -0.03178 2.51894 -0.05735 3.10318 3.06956 -0.05309 0.04109 -3.09826 -3.08492 0.05892 -0.03623 3.13372 3.09568 -0.01756 3.09600 -0.04716 -0.06410 3.07592 0.01249 3.14089 -3.11122 0.01718 -3.05061 0.09268 0.05900 -3.08090 -3.05026 0.07712 0.12172 -3.03408 3.12306 -0.01061 -0.02072 3.12879 -3.12333 -0.02448 0.01036 3.10921 -2.39734 0.75397 0.75281 -2.37907 3.12752 0.02852 -0.00034 -3.09934 -3.14099 0.00753 -0.00879 3.13973 3.13277 0.00555 0.00069 -3.12653 0.00962 -3.13537 -3.13885 -0.00065 0.00646 -3.13161 3.13381 -0.00426 3.13729 -0.00225 -0.00088 -3.14043 3.13783 -0.00569 -0.00720 3.13247 -0.00004 -0.00012 -0.00006 -0.00004 0.00000 -0.00009 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00008 0.00004 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00005 0.00000 -0.00004 0.00004 0.00006 -0.00004 -0.00001 0.00006 -0.00006 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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-0.00021 0.00025 0.00006 -0.00001 -0.00005 0.00006 -0.00017 0.00011 0.00006 0.00005 -0.00012 -0.00005 -0.00001 0.00006 -0.00005 -0.00005 0.00010 -0.00006 0.00011 -0.00005 -0.00008 0.00014 -0.00007 -0.00004 -0.00010 0.00014 0.00009 -0.00005 -0.00028 -0.00018 -0.00021 -0.00028 -0.00010 0.00010 0.00003 0.00020 0.00011 0.00014 -0.00020 -0.00016 -0.00008 -0.00019 0.00022 0.00011 0.00006 -0.00002 0.00001 -0.00007 0.00001 0.00008 -0.00020 -0.00013 -0.00004 0.00015 -0.00007 0.00011 -0.00017 -0.00003 -0.00020 -0.00006 0.00025 0.00011 0.00028 0.00014 0.00015 0.00002 0.00026 0.00013 0.00065 0.00051 0.00052 0.00037 -0.00003 -0.00016 0.00010 -0.00003 -0.00064 -0.00048 -0.00049 -0.00033 -0.00054 -0.00068 -0.00068 -0.00082 -0.00025 -0.00010 -0.00011 0.00003 0.00014 0.00000 0.00000 -0.00014 0.00016 -0.00005 0.00031 0.00010 -0.00007 0.00007 0.00007 0.00021 -0.00005 -0.00003 0.00015 0.00017 0.00006 0.00007 -0.00015 -0.00014 -0.00005 0.00003 -0.00007 0.00001 0.00003 0.00007 0.00002 0.00006 0.00003 -0.00007 -0.00005 -0.00015 -0.00002 0.00007 -0.00005 0.00004 -0.00013 -0.00023 -0.00009 -0.00008 -0.00001 -0.00010 0.00005 -0.00002 0.00007 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00000 -0.00007 0.00000 0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00011 0.00010 0.00001 0.00001 0.00000 0.00003 0.00002 -0.00004 -0.00001 -0.00001 -0.00005 -0.00003 0.00000 -0.00002 0.00001 0.00007 -0.00015 0.00005 0.00009 0.00003 -0.00001 -0.00010 0.00007 0.00006 0.00005 0.00003 0.00001 -0.00002 -0.00004 0.00005 -0.00005 0.00005 -0.00005 0.00001 0.00001 0.00005 -0.00006 -0.00007 -0.00006 0.00013 -0.00007 0.00009 -0.00003 0.00002 0.00005 -0.00007 0.00007 -0.00009 0.00002 -0.00002 -0.00005 0.00007 0.00003 -0.00007 0.00004 -0.00002 -0.00020 0.00021 0.00013 -0.00007 -0.00006 0.00013 -0.00019 0.00007 0.00002 0.00010 -0.00012 -0.00004 0.00001 0.00002 -0.00003 -0.00005 0.00008 -0.00006 0.00010 -0.00005 -0.00007 0.00014 -0.00006 -0.00002 -0.00010 0.00013 0.00000 -0.00004 -0.00026 -0.00013 -0.00012 -0.00016 -0.00009 0.00016 0.00013 0.00019 0.00005 0.00018 -0.00023 -0.00010 -0.00005 -0.00017 0.00022 0.00011 0.00004 -0.00002 0.00007 0.00001 0.00003 0.00000 -0.00009 -0.00011 0.00010 0.00010 -0.00001 -0.00001 -0.00018 0.00011 -0.00030 -0.00001 0.00020 0.00004 0.00033 0.00017 0.00023 0.00008 0.00034 0.00020 0.00045 0.00059 0.00017 0.00031 -0.00008 -0.00028 0.00020 -0.00001 -0.00045 -0.00060 -0.00028 -0.00043 -0.00082 -0.00086 -0.00098 -0.00102 -0.00037 -0.00007 -0.00022 0.00009 0.00039 0.00012 0.00008 -0.00019 0.00071 0.00029 0.00105 0.00062 -0.00024 0.00002 -0.00003 0.00023 -0.00016 -0.00005 0.00025 0.00035 0.00017 0.00021 -0.00025 -0.00021 -0.00008 0.00003 -0.00018 -0.00007 0.00008 0.00010 0.00004 0.00006 0.00005 -0.00009 -0.00007 -0.00021 -0.00004 0.00010 -0.00006 0.00007 2.66905 2.66055 2.40214 2.62579 1.88429 2.38920 2.64911 1.86998 2.78425 2.68939 2.59433 2.89400 2.88838 2.06562 2.90236 2.06544 2.06675 2.06743 2.06408 2.70418 2.69058 2.63339 2.06510 2.84485 2.67241 2.77936 2.80584 2.67140 2.69279 2.81202 2.62554 2.06728 2.68538 2.69055 2.66072 2.06647 2.65552 2.06624 2.67617 2.07385 2.67274 2.06651 1.88272 1.94047 2.13608 2.06973 2.07725 2.08677 2.09014 1.97687 2.04859 2.04046 2.04185 2.07760 2.07938 2.04233 1.99544 2.04928 2.04684 2.03958 2.09098 2.00237 2.06793 2.16587 2.04928 2.19192 2.02675 2.06448 2.14611 2.08950 2.04742 2.09224 1.99179 2.19877 2.07621 2.03339 2.17359 2.09400 2.20610 1.98308 1.99942 2.14436 2.13937 2.09218 2.06065 2.13027 2.06414 2.05757 2.16071 2.09995 2.12045 2.06275 2.11702 1.99855 2.16753 2.11361 2.09212 2.07743 2.11583 2.09139 2.07589 2.08843 2.09104 2.10371 2.08808 2.11775 2.07736 2.14694 2.03862 2.09762 0.01029 3.13809 -0.00772 3.13202 2.47785 1.24626 -1.27430 -0.64665 -1.87823 1.88439 -3.00559 0.15186 0.11883 -3.00690 3.04897 -0.08324 -0.07611 3.07486 2.45967 -0.05796 -0.04698 -2.56462 0.04188 -2.45223 2.54065 0.04653 -2.55315 -0.00243 -0.03178 2.51894 -0.05754 3.10328 3.06926 -0.05310 0.04129 -3.09821 -3.08459 0.05908 -0.03600 3.13380 3.09603 -0.01736 3.09645 -0.04658 -0.06393 3.07622 0.01241 3.14061 -3.11102 0.01717 -3.05105 0.09208 0.05872 -3.08132 -3.05108 0.07627 0.12074 -3.03510 3.12269 -0.01067 -0.02094 3.12888 -3.12294 -0.02436 0.01044 3.10903 -2.39662 0.75426 0.75385 -2.37845 3.12727 0.02854 -0.00037 -3.09910 -3.14115 0.00748 -0.00854 3.14008 3.13294 0.00576 0.00045 -3.12674 0.00953 -3.13534 -3.13903 -0.00072 0.00654 -3.13151 3.13385 -0.00420 3.13734 -0.00235 -0.00095 -3.14064 3.13779 -0.00559 -0.00727 3.13254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000020 0.003282 0.000641 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.545978e-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 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 17 17 18 18 20 20 22 22 23 23 24 24 25 25 15 19 16 21 38 21 26 39 8 11 12 9 10 27 10 28 29 30 31 13 15 14 32 16 18 16 21 17 19 20 19 33 22 23 24 34 25 35 26 36 26 37 1.4125 1.408 1.2712 1.3896 0.9971 1.2644 1.4018 0.9896 1.4733 1.4232 1.3729 1.5315 1.5285 1.0931 1.5358 1.093 1.0937 1.094 1.0923 1.431 1.4238 1.3936 1.0928 1.5054 1.4142 1.4708 1.4848 1.4137 1.4249 1.488 1.3894 1.0939 1.421 1.4238 1.408 1.0935 1.4052 1.0934 1.4162 1.0975 1.4144 1.0936 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 26 8 8 11 7 7 7 9 10 8 8 10 10 28 8 8 9 9 30 7 7 13 7 7 14 11 11 16 12 12 16 1 1 11 3 3 13 15 15 19 13 13 19 2 2 17 17 17 22 4 4 5 20 20 24 20 20 25 22 22 26 23 23 26 6 6 24 4 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 38 39 11 12 12 9 10 27 27 27 28 29 28 29 29 30 31 30 31 31 13 15 15 14 32 32 16 18 18 16 21 21 11 17 17 13 14 14 19 20 20 19 33 33 17 18 18 22 23 23 5 14 14 24 34 34 25 35 35 26 36 36 26 37 37 24 25 25 107.8709 111.1767 122.3968 118.5841 119.0122 119.561 119.7567 113.2716 117.372 116.9066 116.9863 119.036 119.1396 117.0178 114.3328 117.4123 117.2778 116.8567 119.8076 114.7272 118.4831 124.0924 117.4187 125.5917 116.1275 118.2787 122.967 119.7141 117.3105 119.8754 114.1179 125.9843 118.9537 116.5099 124.5362 119.9783 126.4034 113.6182 114.557 122.8671 122.5742 119.8743 118.0778 122.0434 118.2592 117.894 123.8034 120.3108 121.5038 118.1832 121.2953 114.5027 124.197 121.1033 119.8688 119.0268 121.2295 119.8304 118.9351 119.6617 119.802 120.536 119.6421 121.3302 119.0274 123.0122 116.8103 120.1773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 39 39 11 11 11 12 12 12 8 8 12 12 8 8 11 11 7 7 27 27 7 7 27 27 28 28 29 29 7 7 15 15 7 7 13 13 7 7 32 32 11 11 18 18 11 11 16 16 12 12 21 21 12 12 16 16 1 1 11 11 15 15 20 20 15 15 19 19 13 13 33 33 17 17 23 23 17 17 22 22 20 20 34 34 20 20 35 35 22 22 36 36 23 23 37 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 21 21 26 26 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 18 18 18 18 16 16 16 16 21 21 21 21 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 5 14 24 25 9 10 27 9 10 27 13 15 13 15 14 32 14 32 28 29 28 29 30 31 30 31 30 31 30 31 16 18 16 18 1 17 1 17 16 21 16 21 3 14 3 14 19 33 19 33 3 13 3 13 4 5 4 5 19 20 19 20 2 18 2 18 22 23 22 23 2 17 2 17 24 34 24 34 25 35 25 35 26 36 26 36 26 37 26 37 6 25 6 25 6 24 6 0.5894 179.8012 -0.4275 179.4589 141.9772 71.4146 -73.0067 -37.0595 -107.6221 107.9566 -172.2108 8.6907 6.8219 -172.2765 174.6963 -4.7598 -4.3737 176.1703 140.9266 -3.3199 -2.6959 -146.9424 2.3982 -140.5025 145.5734 2.6727 -146.2906 -0.1449 -1.8207 144.3249 -3.2861 177.7991 175.8729 -3.042 2.3544 -177.5171 -176.7529 3.3756 -2.0758 179.5487 177.3696 -1.0059 177.3878 -2.7023 -3.6729 176.2371 0.7157 179.9596 -178.2597 0.9842 -174.7869 5.31 3.3807 -176.5224 -174.7668 4.4189 6.974 -173.8402 178.9383 -0.6078 -1.1874 179.2665 -178.9539 -1.4027 0.5937 178.1448 -137.3572 43.1992 43.1327 -136.3109 179.1935 1.634 -0.0195 -177.579 -179.9656 0.4314 -0.5038 179.8932 179.4947 0.318 0.0397 -179.1371 0.551 -179.6434 -179.8428 -0.0371 0.3704 -179.428 179.5543 -0.2441 179.7537 -0.129 -0.0505 -179.9332 179.7842 -0.3259 -0.4127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.20440639999975 AuxInfo=1/0/N:22,23,9,10,24,25,18,12,20,8,26,13,14,19,17,15,11,16,21,2,1,7,6,3,4,5/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:39FFO1OO1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8s9;s7;s7;s11;s12;s1s11;s3s13s14;s15;s13;s2s17s18;s17;s4s5s14;s20;s20;s22;s23;s6s24s25;s8;s9;s9;s10;s10;s12;s18;s22;s23;s24;s25;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.680940 0.000000 5.990695 4.964864 0.000000 7.378713 7.423467 2.596243 0.000000 7.083618 8.456488 4.154250 2.236489 0.000000 6.106863 6.167408 10.582463 12.673512 12.938044 0.000000 2.889425 5.565744 4.107208 4.780823 4.207979 8.874688 0.000000 2.684494 6.495114 5.566967 6.049050 5.055846 8.756279 1.473549 0.000000 3.986209 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13091 0.86134 1.02359 0.91172 1.38906 1.18645 1.37476 0.45253 0.33774 0.47382 1.13092 0.86135 1.02502 0.90535 1.31415 1.25084 1.38305 0.41230 0.37737 0.48105 1.13243 0.85922 0.97303 0.84015 1.32291 1.08828 0.99951 0.40514 0.21969 0.33006 1.13233 0.85937 0.95453 0.88247 1.07488 1.12576 1.25979 0.27884 0.32170 0.50463 1.13243 0.85926 0.96882 0.83819 1.18443 1.18786 1.04290 0.31995 0.34508 0.37612 1.13226 0.85948 0.94682 0.88951 1.01839 1.30630 1.14848 0.24564 0.52016 0.35596 1.15914 0.83108 0.82086 0.72382 0.97918 0.96874 1.14457 0.04906 0.10650 0.39397 1.17423 0.81433 0.73747 0.49452 0.95384 0.75093 0.92485 0.10402 0.01893 0.15837 1.17419 0.81436 0.73113 0.61860 0.88412 0.90691 0.90579 0.11204 0.17964 0.19045 1.17420 0.81439 0.73452 0.59382 0.88423 0.91928 0.88797 0.11804 0.18881 0.14900 1.17424 0.81383 0.75049 0.35766 0.87897 0.88188 0.85654 0.00788 -0.02494 0.20607 1.17440 0.81384 0.76323 0.53708 0.84376 0.98153 0.75661 0.13365 0.11557 0.18843 1.17431 0.81371 0.74941 0.49395 0.93055 0.90056 0.79454 -0.09851 -0.21211 0.21997 1.17419 0.81387 0.74208 0.46044 0.89415 0.91480 0.86014 -0.02572 -0.13089 0.24132 1.17434 0.81372 0.77226 0.28717 0.92783 0.75343 0.86787 -0.01072 0.03871 0.17837 1.17441 0.81368 0.77995 0.29626 0.91908 0.87803 0.75515 0.04928 0.09339 0.15552 1.17422 0.81379 0.74353 0.49087 0.92740 0.90363 0.82116 -0.07878 0.03563 0.29380 1.17427 0.81399 0.74363 0.60495 0.90969 0.95790 0.78795 0.18362 0.23972 0.22407 1.17438 0.81376 0.77710 0.28841 0.88205 0.81107 0.84687 -0.02141 -0.04380 0.17149 1.17424 0.81390 0.74484 0.43290 0.88467 0.83148 0.92357 -0.13283 0.20510 -0.22618 1.17450 0.81380 0.80401 0.19301 0.93467 0.80949 0.75266 0.16165 0.08237 0.17017 1.17438 0.81397 0.75457 0.53258 0.91877 0.76340 0.93814 0.05443 0.22191 0.16372 1.17438 0.81396 0.75477 0.53298 0.93057 0.75860 0.93110 0.07354 0.22918 0.13294 1.17428 0.81412 0.74418 0.52677 0.92714 0.81849 0.91216 0.14304 0.26784 0.08964 1.17431 0.81409 0.74977 0.53538 0.92368 0.79477 0.92646 0.06492 0.24217 0.13800 1.17444 0.81401 0.77995 0.29703 0.77059 0.80413 0.96919 -0.01691 0.18488 -0.08202 0.51150 0.21233 0.51280 0.23379 0.51167 0.23669 0.51096 0.24477 0.51271 0.22727 0.50009 0.19964 0.49884 0.19429 0.51694 0.23793 0.51712 0.23812 0.51768 0.25005 0.51274 0.22678 0.47062 0.14968 0.48324 0.15926 4.0801 4.8494 -0.8536 6.3947 -147.4267 -149.0549 -139.8718 -4.3120 -14.3321 -2.8060 -1.9755 -3.6038 5.5793 -4.3120 -14.3321 -2.8060 174.2204 43.4801 24.3975 -23.9225 -39.2177 -88.2059 24.4495 -5.1238 18.9593 8.4479 -10076.8088 -2506.9298 -486.7678 583.2985 -793.0129 -26.6136 -64.8854 -43.2360 -64.7767 -2385.6162 -1832.8890 -532.9778 -106.2412 -51.0065 23.9157 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 0 344.20440639999975 AuxInfo=1/0/N:22,23,9,10,24,25,18,12,20,8,26,13,14,19,17,15,11,16,21,2,1,7,6,3,4,5/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:39FFO1OO1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8s9;s7;s7;s11;s12;s1s11;s3s13s14;s15;s13;s2s17s18;s17;s4s5s14;s20;s20;s22;s23;s6s24s25;s8;s9;s9;s10;s10;s12;s18;s22;s23;s24;s25;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.832995 0.000000 6.118884 5.008140 0.000000 7.543032 7.679152 2.796461 0.000000 7.035422 8.586326 4.359136 2.314021 0.000000 6.253401 6.305107 10.756329 12.999491 13.056646 0.000000 2.906286 5.645506 4.197790 4.866463 4.141779 9.014423 0.000000 2.671820 6.584286 5.662538 6.099671 4.928673 8.895454 1.473326 0.000000 4.014645 7.893049 6.456674 6.418020 4.828811 10.073303 2.596606 1.531455 0.000000 2.958652 6.959491 6.475770 7.061950 5.863595 8.725238 2.596597 1.528482 1.535850 0.000000 2.443229 4.223634 3.717194 5.193536 5.069400 8.014372 1.423166 2.538290 3.832599 3.339913 0.000000 4.268638 6.393324 3.673135 3.652275 2.775492 10.317140 1.372863 2.447638 2.998685 3.539449 2.409426 0.000000 3.732248 3.698688 2.407213 4.411138 4.917843 8.617935 2.452690 3.822460 4.952569 4.595987 1.431016 2.775894 0.000000 5.160473 6.156058 2.449128 2.418011 2.431753 10.855462 2.460430 3.771340 4.332808 4.767114 2.877737 1.393562 2.490688 0.000000 1.412467 3.682051 4.846298 6.581236 6.459755 6.603668 2.514791 3.016907 4.418590 3.509898 1.423792 3.737969 2.439561 4.297035 0.000000 5.019384 4.887738 1.271206 2.929988 3.787573 10.119020 2.929814 4.396363 5.235983 5.271290 2.580426 2.479317 1.505415 1.470759 3.849764 0.000000 2.403329 2.431604 5.108246 7.283161 7.524865 5.731394 3.824369 4.425637 5.794293 4.773811 2.511528 4.919256 2.887027 5.200787 1.413655 4.389959 0.000000 4.200694 2.396519 2.794788 5.338318 6.205639 7.984491 3.747511 4.993024 6.198005 5.612081 2.460472 4.189923 1.414183 3.781654 2.788641 2.493942 2.482645 0.000000 3.674645 1.408023 4.184096 6.673784 7.341489 6.610974 4.238055 5.199806 6.512331 5.652551 2.815841 5.027195 2.426441 4.915545 2.388113 3.779541 1.424906 1.389370 0.000000 2.851711 2.892744 6.560293 8.766209 8.938317 4.243441 5.062373 5.362057 6.700588 5.506209 3.878178 6.265495 4.374898 6.657258 2.548671 5.877102 1.488007 3.846177 2.554916 0.000000 6.556302 7.502340 3.103398 1.389550 1.264361 12.333225 3.734233 4.838062 5.066203 5.814651 4.348767 2.416103 3.915980 1.484783 5.767274 2.633230 6.679001 5.108749 6.325525 8.137716 0.000000 4.088203 2.882362 7.226896 9.636369 9.965651 3.745741 6.188048 6.521261 7.754694 6.452641 4.952640 7.348499 5.241235 7.629660 3.727313 6.706873 2.523465 4.460671 3.103494 1.421041 9.103733 0.000000 2.858266 4.120018 7.527370 9.509769 9.467466 3.691843 5.483839 5.507125 6.867906 5.723391 4.515598 6.752894 5.257274 7.324496 3.126829 6.731150 2.540746 4.933575 3.744106 1.423759 8.778418 2.440809 0.000000 5.015848 4.087093 8.623741 11.024815 11.294177 2.476673 7.410524 7.579348 8.780999 7.415079 6.242693 8.629206 6.621048 8.985380 4.932296 8.097677 3.821940 5.845638 4.471666 2.463520 10.465300 1.407983 2.821263 0.000000 4.073495 5.037285 8.875277 10.911263 10.853928 2.398755 6.830937 6.724349 8.007846 6.790989 5.899774 8.125144 6.631887 8.725008 4.493683 8.115653 3.832311 6.212853 4.937240 2.465044 10.180534 2.823939 1.405248 2.453515 0.000000 5.008009 5.023629 9.362263 11.604117 11.696541 1.401821 7.687202 7.666707 8.893426 7.564228 6.641103 8.970412 7.217643 9.470828 5.240834 8.718873 4.330925 6.597327 5.231213 2.842968 10.950383 2.441633 2.437437 1.416194 1.414355 0.000000 2.498657 6.786373 6.258994 6.704283 5.533243 8.573751 2.153618 1.093080 2.253769 2.245715 2.977178 3.126029 4.317131 4.416101 3.152372 4.996088 4.521963 5.388255 5.443570 5.286882 5.465371 6.559758 5.157954 7.510665 6.318753 7.405093 0.000000 4.605380 8.801104 7.404185 7.147818 5.348720 10.533833 3.480682 2.249241 1.092984 2.277775 4.738892 3.813925 5.910182 5.173727 5.218199 6.173857 6.609092 7.160130 7.422186 7.406641 5.765139 8.511548 7.394001 9.450833 8.456612 9.425375 2.530403 0.000000 4.774798 8.139213 6.099576 5.802067 4.138990 10.850558 2.808786 2.273180 1.093675 2.254116 4.080766 2.770949 4.953871 3.939482 4.915292 4.962591 6.244519 6.255802 6.762139 7.288438 4.465835 8.270907 7.621373 9.381386 8.813983 9.625458 3.160838 1.837337 0.000000 3.247947 6.562957 6.103864 6.900897 5.927245 8.708934 2.780893 2.252317 2.252538 1.094041 3.260580 3.649360 4.320265 4.666717 3.479895 4.994203 4.583098 5.236941 5.311239 5.376031 5.752349 6.143078 5.844498 7.168692 6.917571 7.513355 3.136869 3.159060 2.527105 0.000000 2.951890 7.338968 7.428877 8.111365 6.883888 8.241675 3.480528 2.249353 2.284658 1.092265 4.054968 4.532651 5.396029 5.784228 3.871181 6.221722 5.034328 6.282701 6.106395 5.484811 6.858868 6.403096 5.495747 7.191797 6.398616 7.189005 2.524144 2.611029 3.159370 1.841109 0.000000 4.886144 7.464439 4.573560 3.925829 2.367540 11.081626 2.097694 2.579733 2.635227 3.627637 3.379644 1.092804 3.868283 2.139909 4.602312 3.463362 5.872872 5.282221 6.086070 7.150558 2.548526 8.269814 7.519818 9.506764 8.858981 9.768264 3.207675 3.247845 2.275429 3.907088 4.594411 0.000000 5.294086 2.647567 2.413139 5.169671 6.423714 8.724070 4.607908 5.941874 7.070987 6.577937 3.440434 4.803627 2.157066 4.095775 3.882246 2.646184 3.476661 1.093950 2.177126 4.730893 5.228924 5.164306 5.860543 6.518608 7.081966 7.364901 6.375951 8.051948 7.013293 6.143199 7.303989 5.883651 0.000000 4.597253 2.453695 6.810978 9.339416 9.832707 4.632442 6.283941 6.776604 7.940343 6.657477 4.995582 7.335757 5.048314 7.466242 3.978652 6.429338 2.737378 4.127341 2.876058 2.182434 8.907399 1.093549 3.437115 2.161584 3.917437 3.427646 6.976183 8.790853 8.323942 6.183064 6.740057 8.304862 4.685861 0.000000 2.437555 4.627098 7.364643 9.102988 8.912651 4.555613 4.986463 4.923236 6.326630 5.346484 4.193591 6.233939 5.075857 6.899472 2.916064 6.472114 2.763839 4.991123 4.006781 2.184360 8.304303 3.436264 1.093417 3.914596 2.158027 3.422881 4.409401 6.760272 7.139903 5.651407 5.127266 6.920859 5.964572 4.349039 0.000000 6.003572 4.567876 9.245401 11.741020 12.104488 2.747191 8.296133 8.499912 9.643345 8.238937 7.102863 9.482794 7.374450 9.772346 5.852653 8.813800 4.695706 6.499513 5.155828 3.453617 11.241046 2.173190 3.918704 1.097452 3.450763 2.188453 8.501124 10.346144 10.192188 7.895353 8.022070 10.381153 7.064128 2.484035 5.012046 0.000000 4.583869 6.025401 9.674000 11.570125 11.388522 2.594090 7.380780 7.130767 8.385513 7.240914 6.580038 8.677164 7.407679 9.363605 5.204646 8.860053 4.722256 7.090598 5.871156 3.461825 10.787001 3.917315 2.183734 3.437043 1.093561 2.167317 6.580668 8.707975 9.270998 7.505313 6.743892 9.330545 7.979720 5.010735 2.502989 4.345005 0.000000 8.407332 8.672359 3.756097 0.997133 2.356004 13.967163 5.648566 6.779984 6.942079 7.731160 6.105219 4.354367 5.391279 3.260776 7.507176 3.918617 8.257018 6.335310 7.669992 9.738069 1.943068 10.622988 10.450933 12.010043 11.854903 12.573753 7.376915 7.588145 6.252970 7.604351 8.786667 4.417417 6.146053 10.327547 10.007782 12.730199 12.488914 0.000000 6.916960 6.487963 11.117213 13.465341 13.615190 0.989558 9.604764 9.544974 10.693100 9.297386 8.548345 10.890929 9.059379 11.365877 7.161137 10.552847 6.190819 8.328421 6.942850 4.722172 12.849420 3.940661 4.419090 2.544692 3.243613 1.986594 9.305648 11.206371 11.419064 9.181057 8.842382 11.691498 8.998248 4.655324 5.367308 2.392883 3.567489 14.444357 0.000000 0.4263736 0.1046480 0.0868966 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= 270 270 270 270 270 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 87321 LenC2= 13594 LenP2D= 42730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.23D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 268 269 269 269 270 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1285.09422748716 -1284.38905380577 0.705173681387 -1285.19605013358 -0.806996327811 -1285.50450376451 -0.308453630926 -1285.51963879723 -0.015135032719 -1285.55922501572 -0.039586218497 -1285.56269731336 -0.003472297641 -1285.56337442012 -0.000677106755 -1285.56342534548 -0.000050925361 -1285.56343570068 -0.000010355197 -1285.56344408035 -0.000008379675 -1285.56343871321 0.000005367142 -1285.56344516389 -0.000006450683 -1285.56344515321 0.000000010683 -1285.56344527719 -0.000000123980 -1285.56344528997 -0.000000012782 -1285.56344529033 -0.000000000362 -1285.56344529039 -0.000000000052 -1285.56344529039 -0.000000000006 -1285.56344529 19 1.280949243337e+03 -7.492367494683e+03 2.684897318956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60522543e+00 1.90789432e+00 -3.35816084e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 9 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 0.021548261 0.052230982 0.015736960 0.037423881 -0.042170428 -0.009267607 -0.021367840 -0.078320102 -0.026316591 -0.005323547 -0.029539188 -0.000314283 -0.038429418 0.057006288 0.008281614 0.026516433 0.003767459 0.000669525 0.000159692 0.005322830 -0.003368835 0.001066763 -0.004985599 0.007844215 -0.013926745 0.008338401 0.000977607 0.013650022 0.003216400 -0.005230671 -0.005697500 0.009231415 0.002997115 0.004045517 0.011018048 0.003450658 -0.006804888 -0.003847841 -0.000368640 -0.002181926 -0.006932030 0.000047768 -0.021219524 -0.039761508 -0.010456359 0.030853348 0.066809111 0.020238357 -0.005307853 -0.004947910 -0.002306075 -0.002387298 -0.007115386 -0.001939424 -0.032064452 0.032229170 0.005412537 -0.005343686 0.000262963 0.000785504 0.018773311 -0.028677475 -0.004784287 -0.003405631 -0.002202466 -0.006581282 -0.005703977 0.000905493 0.004687642 -0.000870543 -0.000230099 0.000794312 0.001803456 0.000177119 0.000955462 -0.001926076 0.000316329 0.003936018 0.000147622 0.003271485 -0.007218317 0.004047485 0.001861972 0.003979475 -0.000090494 -0.006356936 -0.002488236 -0.004632598 -0.005410845 -0.000869121 0.000452517 0.001980044 0.005343486 0.007168622 -0.007127459 -0.002587723 0.000990252 0.003819862 0.001047636 -0.001722235 -0.000435924 -0.002172453 -0.001869695 -0.000056461 0.001996799 0.005128421 0.000134882 -0.006128484 0.002523617 0.000515348 0.002122397 0.004070735 0.005601616 0.000386925 -0.000094025 0.000100440 0.000706376 0.078320102 0.016908152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1285.58954292185 -1285.58962819666 -0.000085274812 -1285.58970480607 -0.000076609404 -1285.58970186736 0.000002938707 -1285.58970555426 -0.000003686901 -1285.58970549595 0.000000058312 -1285.58970560552 -0.000000109571 -1285.58970561582 -0.000000010303 -1285.58970561618 -0.000000000359 -1285.58970561637 -0.000000000184 -1285.58970561638 -0.000000000010 -1285.58970562 11 1.279674648114e+03 -7.437666237685e+03 2.658203820839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 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 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135.435336 135.431261 1.279674648114D+03 PT6611.500S Tue Oct 3 08:05:12 2017 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 F F 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 -0.141918 -0.141391 -0.170424 -0.394303 -0.255045 -0.423004 -0.176925 -0.131476 -0.517216 -0.464262 0.097377 -0.308095 0.233639 0.055628 0.197038 0.085252 -0.125234 -0.639770 0.300073 0.348296 0.103658 -0.335855 -0.332019 -0.417645 -0.363551 0.304691 0.276168 0.253407 0.251636 0.244269 0.260020 0.300275 0.306869 0.245134 0.244762 0.232262 0.260483 0.379697 0.357498 0.00000 -18.73695 -14.10029 -10.03662 -10.02379 -10.01205 -9.99590 -9.98962 -9.98546 -9.98037 -9.97796 -9.96209 -9.94797 -9.93710 -9.93683 -9.93481 -9.93151 -9.93066 -9.92623 -9.92469 -9.92467 -9.91811 -1.13391 -1.11954 -1.01231 -0.98671 -0.94482 -0.93301 -0.92633 -0.82947 -0.81163 -0.79343 -0.75208 -0.74129 -0.71234 -0.69662 -0.68586 -0.63914 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13098 0.86131 1.02527 0.92327 1.38715 1.16411 1.36652 0.46809 0.37154 0.48628 1.13099 0.86131 1.02656 0.91820 1.30044 1.23380 1.38187 0.43027 0.40366 0.49430 1.13254 0.85914 0.97665 0.86578 1.31825 1.04692 0.99832 0.43053 0.24068 0.34781 1.13240 0.85928 0.95994 0.89498 1.05126 1.12703 1.25801 0.25322 0.34684 0.50016 1.13253 0.85919 0.97250 0.86010 1.20442 1.13044 1.04238 0.36492 0.32922 0.38684 1.13231 0.85944 0.94937 0.89804 0.99881 1.27307 1.18228 0.24783 0.49148 0.39309 1.15914 0.83106 0.82281 0.72144 0.98336 0.97552 1.13424 0.03940 0.10981 0.38680 1.17422 0.81432 0.73804 0.48949 0.95555 0.74363 0.93331 0.10657 0.01104 0.16701 1.17422 0.81435 0.73113 0.62820 0.87424 0.89609 0.91093 0.10993 0.17721 0.20510 1.17424 0.81438 0.73503 0.60227 0.87925 0.90770 0.88834 0.13030 0.18242 0.15216 1.17426 0.81384 0.75058 0.36929 0.87826 0.87865 0.85083 -0.02502 -0.01149 0.19879 1.17440 0.81383 0.76540 0.53788 0.84962 0.97837 0.75444 0.13560 0.11919 0.18620 1.17433 0.81375 0.74872 0.50261 0.92295 0.88935 0.79980 -0.09789 -0.18881 0.21106 1.17424 0.81391 0.74058 0.48548 0.88380 0.90274 0.85470 -0.05049 -0.13379 0.23143 1.17443 0.81371 0.76573 0.37776 0.91779 0.72103 0.86516 0.01966 0.02888 0.18221 1.17450 0.81372 0.77723 0.34430 0.90503 0.85962 0.74480 0.05509 0.07991 0.16602 1.17428 0.81382 0.74594 0.50268 0.92359 0.89116 0.81341 -0.09518 -0.06326 0.26695 1.17429 0.81397 0.74602 0.60579 0.90653 0.95757 0.78329 0.19227 0.22888 0.21680 1.17447 0.81376 0.77102 0.36851 0.86557 0.78628 0.84687 -0.00002 -0.04485 0.17487 1.17429 0.81393 0.74501 0.44478 0.87454 0.85197 0.89333 -0.14008 0.13569 -0.16682 1.17461 0.81383 0.80226 0.24848 0.91415 0.79645 0.73725 0.15610 0.07616 0.17644 1.17440 0.81399 0.75488 0.55622 0.91313 0.79779 0.89439 0.05010 0.20392 0.18331 1.17440 0.81399 0.75457 0.55555 0.92899 0.78858 0.88794 0.08119 0.20221 0.15541 1.17432 0.81413 0.74352 0.54168 0.92300 0.83123 0.88358 0.14303 0.22232 0.12033 1.17433 0.81411 0.74889 0.54445 0.91452 0.82352 0.89395 0.05513 0.23168 0.15551 1.17449 0.81403 0.77771 0.32492 0.76406 0.83250 0.92366 -0.01709 0.13174 -0.01349 0.51525 0.20233 0.51173 0.23167 0.51069 0.23565 0.50987 0.24522 0.51191 0.22255 0.50573 0.18570 0.49936 0.18628 0.51475 0.23309 0.51556 0.23632 0.51272 0.26231 0.51069 0.23467 0.47392 0.14628 0.48355 0.15769 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 F F 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 -0.184520 -0.181403 -0.216619 -0.383129 -0.282539 -0.425709 -0.163578 -0.133180 -0.521392 -0.466096 0.121996 -0.314931 0.224144 0.097393 0.133634 0.079785 0.026619 -0.625413 0.243522 0.373362 0.104270 -0.342135 -0.342839 -0.397142 -0.356086 0.287484 0.282421 0.256602 0.253663 0.244907 0.265540 0.308576 0.314354 0.252162 0.248118 0.224962 0.254644 0.379796 0.358759 0.00000 1.58134326e+00 1.80384919e+00 -1.58016939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0194 4.5849 -0.4016 6.1105 -144.2864 -151.3311 -143.1072 -11.0821 -13.2622 0.3953 1.9552 -5.0895 3.1344 -11.0821 -13.2622 0.3953 168.7512 48.6146 34.2367 -6.5742 -75.9782 -83.2360 16.4785 -2.4588 28.6679 24.9425 -10031.7968 -2642.8513 -474.8278 213.1517 -719.5179 -32.6351 -173.7387 -43.8300 -176.4264 -2516.9274 -1947.9465 -527.1799 -70.4602 -58.2744 24.6715 0 -1285.5897056 6.665E-9 3.14E-5 1.4536286,-3.7839415,2.330313,-8.239302,-9.8600867,0.2938767 C01 [X(C19H13F2N1O4)] 1.5813433 1.8038492 -0.1580169 @ -0.000004886 -0.000045012 -0.000004549 -0.000104431 0.000060895 0.000030550 0.000014463 0.000056104 0.000013731 0.000002467 0.000049435 0.000021872 0.000067060 -0.000070002 -0.000001286 0.000030958 0.000013413 -0.000003326 -0.000030416 -0.000054854 0.000011408 0.000024331 0.000047452 -0.000008026 -0.000004641 0.000000896 0.000024401 0.000015540 -0.000024112 -0.000028792 -0.000013891 0.000028544 -0.000003418 -0.000043198 -0.000037075 -0.000013065 0.000028652 -0.000001322 -0.000028103 0.000020685 0.000069669 0.000015773 -0.000008628 0.000009969 0.000012179 0.000004517 -0.000052441 0.000027787 -0.000011947 0.000090458 0.000017860 0.000044591 -0.000025222 -0.000014687 0.000063611 -0.000107585 -0.000034696 0.000039293 -0.000046137 -0.000017736 -0.000075345 -0.000004643 -0.000042182 0.000006782 0.000001334 -0.000018278 0.000003392 0.000031024 0.000020341 0.000024448 -0.000001440 -0.000005981 -0.000002078 0.000020407 0.000027973 -0.000079606 -0.000036710 -0.000031481 -0.000001450 -0.000013911 0.000003061 0.000000167 0.000001534 -0.000004901 0.000004129 -0.000000150 -0.000005264 -0.000005271 0.000005297 0.000000449 -0.000008216 0.000005245 0.000012851 0.000014308 0.000009528 0.000009147 -0.000036976 0.000005947 0.000009298 0.000011271 0.000020665 0.000008917 -0.000001938 -0.000004560 -0.000010511 0.000002452 0.000011200 0.000011038 0.000012957 -0.000007628 -0.000011213 -0.000000673 -0.000005621 -0.000001247 -0.000002483 -0.000000591 0.000010105 344.20440639999975 AuxInfo=1/0/N:22,23,9,10,24,25,18,12,20,8,26,13,14,19,17,15,11,16,21,2,1,7,6,3,4,5/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:39FFO1OO1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8s9;s7;s7;s11;s12;s1s11;s3s13s14;s15;s13;s2s17s18;s17;s4s5s14;s20;s20;s22;s23;s6s24s25;s8;s9;s9;s10;s10;s12;s18;s22;s23;s24;s25;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000119367 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H13F2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.20440639999975 0 1 AuxInfo=1/0/N:22,23,9,10,24,25,18,12,20,8,26,13,14,19,17,15,11,16,21,2,1,7,6,3,4,5/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:39FFO1OO1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8s9;s7;s7;s11;s12;s1s11;s3s13s14;s15;s13;s2s17s18;s17;s4s5s14;s20;s20;s22;s23;s6s24s25;s8;s9;s9;s10;s10;s12;s18;s22;s23;s24;s25;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16980.inp" -scrdir="/scratch/" chk=000119367-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000119367 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 19 19 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 18.9984033 18.9984033 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 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000053 0.021794 0.007313 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.557946e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2214.1980335956 286 676 286 92 92 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 39 39 39 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 0 344.20440639999975 AuxInfo=1/0/N:22,23,9,10,24,25,18,12,20,8,26,13,14,19,17,15,11,16,21,2,1,7,6,3,4,5/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:39FFO1OO1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8s9;s7;s7;s11;s12;s1s11;s3s13s14;s15;s13;s2s17s18;s17;s4s5s14;s20;s20;s22;s23;s6s24s25;s8;s9;s9;s10;s10;s12;s18;s22;s23;s24;s25;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.832996 0.000000 6.118884 5.008140 0.000000 7.543032 7.679152 2.796461 0.000000 7.035422 8.586326 4.359135 2.314021 0.000000 6.253402 6.305107 10.756329 12.999492 13.056646 0.000000 2.906286 5.645506 4.197790 4.866463 4.141779 9.014424 0.000000 2.671820 6.584286 5.662538 6.099671 4.928673 8.895455 1.473326 0.000000 4.014645 7.893050 6.456674 6.418020 4.828811 10.073303 2.596606 1.531455 0.000000 2.958652 6.959491 6.475770 7.061950 5.863595 8.725239 2.596596 1.528482 1.535850 0.000000 2.443229 4.223634 3.717194 5.193535 5.069400 8.014373 1.423166 2.538291 3.832600 3.339913 0.000000 4.268638 6.393324 3.673135 3.652275 2.775491 10.317141 1.372863 2.447638 2.998685 3.539449 2.409427 0.000000 3.732248 3.698688 2.407213 4.411138 4.917843 8.617935 2.452690 3.822460 4.952569 4.595986 1.431015 2.775895 0.000000 5.160472 6.156058 2.449128 2.418011 2.431753 10.855462 2.460429 3.771340 4.332809 4.767114 2.877736 1.393562 2.490687 0.000000 1.412468 3.682051 4.846298 6.581236 6.459755 6.603668 2.514791 3.016907 4.418590 3.509898 1.423792 3.737969 2.439561 4.297035 0.000000 5.019384 4.887738 1.271205 2.929988 3.787572 10.119020 2.929814 4.396364 5.235984 5.271290 2.580425 2.479318 1.505415 1.470759 3.849764 0.000000 2.403329 2.431604 5.108246 7.283161 7.524865 5.731394 3.824369 4.425637 5.794294 4.773811 2.511528 4.919257 2.887027 5.200787 1.413655 4.389959 0.000000 4.200695 2.396519 2.794788 5.338318 6.205639 7.984492 3.747511 4.993024 6.198006 5.612081 2.460472 4.189924 1.414183 3.781653 2.788642 2.493942 2.482646 0.000000 3.674645 1.408023 4.184096 6.673784 7.341489 6.610975 4.238055 5.199806 6.512330 5.652550 2.815841 5.027195 2.426440 4.915544 2.388112 3.779540 1.424906 1.389370 0.000000 2.851711 2.892743 6.560292 8.766209 8.938316 4.243442 5.062373 5.362057 6.700587 5.506209 3.878178 6.265495 4.374898 6.657258 2.548671 5.877102 1.488007 3.846178 2.554916 0.000000 6.556303 7.502341 3.103398 1.389550 1.264361 12.333226 3.734233 4.838063 5.066203 5.814651 4.348767 2.416104 3.915981 1.484783 5.767275 2.633231 6.679002 5.108749 6.325525 8.137716 0.000000 4.088203 2.882362 7.226895 9.636369 9.965651 3.745742 6.188048 6.521261 7.754694 6.452641 4.952640 7.348500 5.241235 7.629660 3.727312 6.706873 2.523465 4.460671 3.103494 1.421041 9.103734 0.000000 2.858267 4.120018 7.527370 9.509769 9.467466 3.691843 5.483839 5.507125 6.867906 5.723391 4.515599 6.752894 5.257274 7.324496 3.126829 6.731150 2.540746 4.933575 3.744106 1.423759 8.778418 2.440809 0.000000 5.015849 4.087093 8.623741 11.024815 11.294177 2.476673 7.410524 7.579348 8.780998 7.415078 6.242693 8.629206 6.621048 8.985379 4.932295 8.097677 3.821940 5.845638 4.471666 2.463521 10.465301 1.407984 2.821263 0.000000 4.073496 5.037285 8.875277 10.911263 10.853929 2.398755 6.830938 6.724349 8.007846 6.790990 5.899775 8.125144 6.631888 8.725008 4.493683 8.115653 3.832312 6.212854 4.937241 2.465045 10.180535 2.823940 1.405248 2.453515 0.000000 5.008010 5.023630 9.362263 11.604117 11.696541 1.401821 7.687202 7.666708 8.893427 7.564228 6.641103 8.970413 7.217644 9.470828 5.240835 8.718873 4.330925 6.597328 5.231213 2.842969 10.950384 2.441633 2.437438 1.416194 1.414355 0.000000 2.498657 6.786374 6.258994 6.704283 5.533242 8.573752 2.153618 1.093079 2.253769 2.245716 2.977178 3.126028 4.317131 4.416101 3.152373 4.996088 4.521964 5.388256 5.443570 5.286882 5.465371 6.559759 5.157954 7.510665 6.318754 7.405093 0.000000 4.605379 8.801104 7.404184 7.147818 5.348720 10.533833 3.480681 2.249241 1.092984 2.277775 4.738892 3.813925 5.910182 5.173727 5.218199 6.173857 6.609093 7.160130 7.422185 7.406640 5.765139 8.511548 7.394000 9.450833 8.456612 9.425374 2.530403 0.000000 4.774797 8.139213 6.099576 5.802067 4.138989 10.850559 2.808786 2.273180 1.093675 2.254117 4.080766 2.770949 4.953871 3.939482 4.915292 4.962591 6.244519 6.255801 6.762139 7.288438 4.465835 8.270907 7.621373 9.381385 8.813983 9.625458 3.160838 1.837338 0.000000 3.247946 6.562957 6.103864 6.900897 5.927245 8.708934 2.780893 2.252317 2.252538 1.094040 3.260580 3.649360 4.320265 4.666717 3.479895 4.994203 4.583098 5.236941 5.311238 5.376030 5.752349 6.143078 5.844498 7.168691 6.917571 7.513355 3.136869 3.159060 2.527105 0.000000 2.951890 7.338968 7.428877 8.111365 6.883887 8.241675 3.480528 2.249353 2.284658 1.092265 4.054969 4.532651 5.396029 5.784228 3.871181 6.221722 5.034329 6.282702 6.106395 5.484810 6.858869 6.403096 5.495746 7.191797 6.398616 7.189005 2.524145 2.611029 3.159370 1.841109 0.000000 4.886144 7.464440 4.573560 3.925829 2.367540 11.081626 2.097694 2.579733 2.635227 3.627636 3.379644 1.092804 3.868283 2.139909 4.602312 3.463362 5.872873 5.282221 6.086070 7.150558 2.548526 8.269814 7.519819 9.506764 8.858981 9.768265 3.207675 3.247845 2.275428 3.907088 4.594411 0.000000 5.294087 2.647567 2.413139 5.169670 6.423714 8.724071 4.607908 5.941875 7.070988 6.577937 3.440434 4.803628 2.157066 4.095774 3.882246 2.646184 3.476662 1.093950 2.177126 4.730893 5.228924 5.164306 5.860544 6.518608 7.081967 7.364902 6.375951 8.051948 7.013293 6.143199 7.303990 5.883651 0.000000 4.597252 2.453694 6.810978 9.339415 9.832706 4.632442 6.283940 6.776604 7.940342 6.657476 4.995582 7.335757 5.048314 7.466241 3.978651 6.429337 2.737377 4.127341 2.876058 2.182433 8.907399 1.093548 3.437114 2.161584 3.917436 3.427646 6.976183 8.790852 8.323941 6.183064 6.740056 8.304861 4.685862 0.000000 2.437555 4.627098 7.364642 9.102987 8.912651 4.555613 4.986462 4.923235 6.326630 5.346484 4.193591 6.233939 5.075857 6.899471 2.916063 6.472113 2.763839 4.991123 4.006780 2.184359 8.304303 3.436264 1.093417 3.914596 2.158027 3.422881 4.409400 6.760271 7.139902 5.651406 5.127266 6.920859 5.964572 4.349038 0.000000 6.003572 4.567875 9.245400 11.741020 12.104488 2.747192 8.296132 8.499912 9.643345 8.238936 7.102863 9.482794 7.374450 9.772345 5.852652 8.813800 4.695705 6.499513 5.155828 3.453617 11.241047 2.173190 3.918703 1.097451 3.450763 2.188453 8.501124 10.346144 10.192188 7.895353 8.022070 10.381153 7.064128 2.484035 5.012045 0.000000 4.583869 6.025400 9.673999 11.570125 11.388522 2.594090 7.380780 7.130766 8.385513 7.240914 6.580038 8.677164 7.407679 9.363604 5.204646 8.860053 4.722255 7.090598 5.871155 3.461825 10.787001 3.917314 2.183734 3.437043 1.093560 2.167317 6.580668 8.707975 9.270998 7.505313 6.743893 9.330545 7.979720 5.010734 2.502989 4.345005 0.000000 8.407332 8.672359 3.756096 0.997132 2.356004 13.967163 5.648566 6.779984 6.942080 7.731160 6.105219 4.354367 5.391278 3.260776 7.507176 3.918617 8.257017 6.335309 7.669991 9.738068 1.943067 10.622988 10.450932 12.010043 11.854903 12.573754 7.376914 7.588146 6.252970 7.604351 8.786667 4.417418 6.146052 10.327546 10.007781 12.730198 12.488913 0.000000 6.916960 6.487963 11.117213 13.465341 13.615189 0.989558 9.604764 9.544974 10.693099 9.297386 8.548345 10.890929 9.059379 11.365876 7.161136 10.552847 6.190819 8.328422 6.942850 4.722172 12.849420 3.940661 4.419089 2.544692 3.243613 1.986593 9.305648 11.206370 11.419064 9.181056 8.842382 11.691498 8.998248 4.655324 5.367307 2.392883 3.567488 14.444356 0.000000 C19H13F2NO4 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 0 344.20440639999975 AuxInfo=1/0/N:22,23,9,10,24,25,18,12,20,8,26,13,14,19,17,15,11,16,21,2,1,7,6,3,4,5/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:39FFO1OO1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8s9;s7;s7;s11;s12;s1s11;s3s13s14;s15;s13;s2s17s18;s17;s4s5s14;s20;s20;s22;s23;s6s24s25;s8;s9;s9;s10;s10;s12;s18;s22;s23;s24;s25;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4263736 0.1046480 0.0868966 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= 87321 LenC2= 13594 LenP2D= 42730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.23D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -1285.12502630330 -1284.26416661445 0.860859688848 -1285.13533347359 -0.871166859137 -1285.51229728580 -0.376963812210 -1285.53076621428 -0.018468928480 -1285.58410691768 -0.053340703400 -1285.58867311569 -0.004566198018 -1285.58949042478 -0.000817309090 -1285.58960473044 -0.000114305656 -1285.58962760951 -0.000022879073 -1285.58963539573 -0.000007786221 -1285.58964001658 -0.000004620846 -1285.58974584241 -0.000105825830 -1285.58974562845 0.000000213956 -1285.58974621881 -0.000000590357 -1285.58974637730 -0.000000158493 -1285.58974640072 -0.000000023411 -1285.58974640245 -0.000000001735 -1285.58974640266 -0.000000000211 -1285.58974640268 -0.000000000023 -1285.58974640267 0.000000000012 -1285.58974640 21 1.279674389807e+03 -7.437665715698e+03 2.658203545893e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290085. IVT= 267916 IEndB= 267916 NGot= 939524096 MDV= 97053820 LenX= 97053820 LenY= 96971583 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= 41041 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854033980. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 1.09D+03 1.99D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 3.49D+02 3.00D+00. 117 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.32D+00 1.04D-01. 117 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.19D-03 2.97D-03. 104 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.73D-07 4.30D-05. 25 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.81D-11 3.31D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 5.18D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 600 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.341 -14.700 227.084 -8.712 -20.008 124.280 727.315 -54.171 527.400 -14.776 -77.986 225.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4694.500S Tue Oct 3 08:25:06 2017 -24.30323 -24.28969 -18.80847 -18.80371 -18.75711 -18.73695 -14.10031 -10.03662 -10.02379 -10.01205 -9.99590 -9.98962 -9.98547 -9.98038 -9.97797 -9.96209 -9.94796 -9.93711 -9.93683 -9.93481 -9.93152 -9.93067 -9.92623 -9.92469 -9.92467 -9.91812 -1.13390 -1.11954 -1.01231 -0.98671 -0.94483 -0.93301 -0.92633 -0.82948 -0.81163 -0.79343 -0.75208 -0.74129 -0.71234 -0.69663 -0.68586 -0.63915 -0.62016 -0.61131 -0.58215 -0.57472 -0.57082 -0.56154 -0.55568 -0.52155 -0.51308 -0.50861 -0.50644 -0.48359 -0.46856 -0.46451 -0.45998 -0.44539 -0.43915 -0.42848 -0.42534 -0.41499 -0.40869 -0.40594 -0.39945 -0.39768 -0.39141 -0.38674 -0.38431 -0.37643 -0.37223 -0.36747 -0.35559 -0.35083 -0.34431 -0.34049 -0.33446 -0.33299 -0.32667 -0.32302 -0.30803 -0.30745 -0.29724 -0.29118 -0.26927 -0.25914 -0.24953 -0.24347 -0.23128 -0.21234 -0.20787 -0.19585 -0.10102 -0.09545 -0.05312 -0.04975 -0.04750 -0.01819 -0.00197 0.01985 0.04176 0.04505 0.04786 0.05478 0.06332 0.07236 0.07556 0.08052 0.08719 0.08937 0.10903 0.12013 0.12489 0.12937 0.13961 0.14136 0.14852 0.16005 0.16088 0.16410 0.17739 0.18054 0.18410 0.19369 0.19854 0.20478 0.20805 0.21214 0.21779 0.22578 0.23458 0.23699 0.24430 0.24700 0.25347 0.25859 0.26482 0.26890 0.27326 0.27593 0.28638 0.29052 0.29239 0.29680 0.30180 0.30728 0.31136 0.31752 0.31996 0.32640 0.33174 0.33818 0.34327 0.34555 0.34771 0.35100 0.35497 0.35879 0.36550 0.37174 0.37845 0.38462 0.38800 0.39197 0.39599 0.40074 0.40382 0.41325 0.41508 0.42282 0.42677 0.43774 0.44211 0.44656 0.45542 0.45944 0.47314 0.47646 0.48007 0.48885 0.49637 0.50471 0.51513 0.52602 0.53527 0.55552 0.56203 0.57729 0.58448 0.59899 0.60643 0.61990 0.62552 0.63122 0.64297 0.65599 0.66424 0.67343 0.68485 0.69105 0.70026 0.71298 0.73018 0.74458 0.77141 0.77756 0.79062 0.79868 0.81840 0.82511 0.83644 0.85019 0.85386 0.86070 0.87157 0.88247 0.90413 0.90564 0.91959 0.92001 0.93870 0.95353 0.96476 0.98643 0.98736 1.00018 1.00750 1.01572 1.02322 1.03439 1.04140 1.04493 1.05680 1.06855 1.09291 1.09959 1.12298 1.12833 1.13902 1.16537 1.17238 1.17989 1.18179 1.20204 1.21346 1.21954 1.24116 1.24751 1.31446 1.33271 1.35813 1.38156 1.45589 1.49442 1.60264 1.70521 1.70634 1.74478 1.91444 1.98630 22.21578 22.38656 22.42373 22.45027 22.51207 22.52824 22.54851 22.55709 22.57027 22.58206 22.59142 22.62425 22.66321 22.68214 22.68420 22.69684 22.71904 22.75855 22.76936 31.48880 41.47561 41.50275 41.55044 41.57039 52.96599 52.99861 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 F F 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 -0.184481 -0.181399 -0.216625 -0.383121 -0.282525 -0.425709 -0.163555 -0.132999 -0.521398 -0.466234 0.121971 -0.314994 0.224207 0.097474 0.133571 0.079753 0.026661 -0.625380 0.243353 0.373020 0.104272 -0.342068 -0.342599 -0.397144 -0.356126 0.287528 0.282373 0.256595 0.253690 0.244975 0.265576 0.308555 0.314327 0.252162 0.248117 0.224966 0.254662 0.379792 0.358759 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 25 26 F F O O O O N C C C C C C C C C C C C C C C C C C C -0.184481 -0.181399 -0.216625 -0.003329 -0.282525 -0.066949 -0.163555 0.149374 -0.011113 0.044316 0.121971 -0.006440 0.224207 0.097474 0.133571 0.079753 0.026661 -0.311053 0.243353 0.373020 0.104272 -0.089907 -0.094483 -0.172178 -0.101464 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