Gaussian 09 GINC-KIMIK2022 CBGUSER 000294995 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 338.22300639999975 0 1 AuxInfo=1/0/N:14,10,11,21,22,23,24,17,18,19,20,9,7,8,25,26,15,16,12,13,1,2,5,6,3,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40FFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8;s3s5s7;s4s6s8;s10s11;s5;s6;s15;s15;s16;s16;s17;s18;s19;s20;s1s21s22;s2s23s24;s9;s10;s11;s14;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24103.inp" -scrdir="/scratch/" chk=000294995.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 000294995 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 19 19 16 16 14 14 12 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 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 12 13 12 15 31 13 16 32 9 10 12 9 11 13 27 14 28 14 29 30 17 18 19 20 21 33 22 34 23 35 24 36 25 37 25 38 26 39 26 40 1.3352 1.3352 1.2137 1.2137 1.4076 1.4335 1.0239 1.4075 1.4335 1.0239 1.399 1.4012 1.5026 1.399 1.4013 1.5026 1.0919 1.398 1.0926 1.398 1.0926 1.0909 1.4077 1.4122 1.4076 1.4122 1.3945 1.0973 1.394 1.0888 1.3945 1.0973 1.394 1.0888 1.3979 1.0906 1.3985 1.0899 1.3979 1.0906 1.3985 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 13 13 16 9 9 10 9 9 11 7 7 8 7 7 14 8 8 14 3 3 5 4 4 6 10 10 11 5 5 17 6 6 19 15 15 21 15 15 22 16 16 23 16 16 24 17 17 25 18 18 25 19 19 26 20 20 26 1 1 21 2 2 23 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 15 31 31 16 32 32 10 12 12 11 13 13 8 27 27 14 28 28 14 29 29 5 7 7 6 8 8 11 30 30 17 18 18 19 20 20 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 25 38 38 26 39 39 26 40 40 21 22 22 23 24 24 125.9621 118.3744 115.6516 125.9542 118.3788 115.655 120.6816 120.2358 119.043 120.6808 120.24 119.0396 119.1016 120.4486 120.4498 119.6733 120.0296 120.2965 119.6739 120.0285 120.297 123.5667 123.6547 112.7782 123.5623 123.6548 112.7824 120.1773 119.9114 119.9114 122.2781 117.1654 120.5564 122.2724 117.1694 120.5581 119.7945 120.4453 119.7602 119.9393 120.7621 119.2986 119.7942 120.443 119.7628 119.9382 120.7628 119.299 118.5425 120.2876 121.17 118.305 120.5392 121.1558 118.5421 120.2877 121.1703 118.3047 120.5393 121.156 118.6512 118.4864 122.8624 118.651 118.4863 122.8626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 31 31 12 12 31 31 16 16 32 32 13 13 32 32 10 10 12 12 9 9 12 12 9 9 10 10 11 11 13 13 9 9 13 13 9 9 11 11 7 7 28 28 8 8 29 29 5 5 18 18 5 5 17 17 6 6 20 20 6 6 19 19 15 15 33 33 15 15 34 34 16 16 35 35 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 39 20 20 40 40 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 3 7 3 7 17 18 17 18 4 8 4 8 19 20 19 20 8 27 8 27 14 28 14 28 3 5 3 5 7 27 7 27 14 29 14 29 4 6 4 6 11 30 11 30 10 30 10 30 21 33 21 33 22 34 22 34 23 35 23 35 24 36 24 36 25 37 25 37 25 38 25 38 26 39 26 39 26 40 26 40 1 22 1 22 1 21 1 21 2 24 2 24 2 23 2 23 -0.4203 179.829 178.2661 -1.4846 -0.999 179.148 -179.7169 0.4302 -0.4223 179.8266 178.2567 -1.4944 -1.0078 179.1403 -179.7184 0.4297 -0.5064 179.4942 -178.1952 1.8053 1.0098 -178.7206 178.7258 -1.0045 110.3451 -69.9044 -67.3814 112.3691 -0.5077 179.4917 -178.1966 1.8028 1.0108 -178.72 178.7272 -1.0037 110.428 -69.8211 -67.2986 112.4522 -0.4991 179.5009 179.2305 -0.7694 -0.4999 179.5 179.2302 -0.7699 -179.8178 0.2312 0.0303 -179.9207 179.8193 -0.1762 -0.0363 179.9682 -179.8164 0.2333 0.0306 -179.9197 179.818 -0.1778 -0.0366 179.9676 -0.0087 -179.9992 179.9426 -0.0479 0.0203 -179.9811 -179.9841 0.0145 -0.0087 -179.9991 179.9419 -0.0484 0.0203 -179.9809 -179.9838 0.0149 -179.9987 -0.0072 -0.0082 179.9833 179.9928 0.0013 -0.0058 -179.9973 -179.9988 -0.0074 -0.0085 179.9828 179.9929 0.0015 -0.0058 -179.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 12752 LenP2D= 39524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.34D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00505 0.00732 0.01173 0.01213 0.01248 0.01434 0.01443 0.01592 0.01624 0.01647 0.01731 0.01751 0.01850 0.01979 0.01982 0.02044 0.02045 0.02071 0.02074 0.02080 0.02087 0.02097 0.02102 0.02110 0.02111 0.02112 0.02113 0.02115 0.02119 0.02126 0.02127 0.02139 0.02140 0.02144 0.02144 0.02401 0.04642 0.15194 0.15475 0.15881 0.15976 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16014 0.16033 0.19742 0.21885 0.22000 0.22010 0.22017 0.22813 0.22989 0.23361 0.23465 0.23544 0.23701 0.24000 0.24774 0.24986 0.24998 0.25000 0.25000 0.25000 0.25011 0.27171 0.32105 0.32211 0.33706 0.33985 0.34514 0.34517 0.34614 0.34675 0.34717 0.34740 0.34794 0.34820 0.34947 0.34953 0.35561 0.39305 0.40486 0.41018 0.41372 0.41553 0.41733 0.41764 0.42803 0.43566 0.43716 0.43871 0.44391 0.44639 0.44922 0.45189 0.45642 0.45697 0.45849 0.45893 0.46073 0.46402 0.46583 0.47160 0.48543 0.54396 0.58296 0.86456 0.98244 RFO step: Lambda=-1.30321553D-07. 1 2 0.00070829 0.00000037 0.00000033 0.00000029 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 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 2.66435 2.66435 2.39855 2.39856 2.63967 2.69315 1.93243 2.63967 2.69316 1.93243 2.67972 2.67912 2.85177 2.67971 2.67912 2.85176 2.07541 2.66576 2.06849 2.66576 2.06849 2.06865 2.68729 2.68712 2.68729 2.68712 2.66584 2.06125 2.66178 2.07355 2.66584 2.06125 2.66178 2.07355 2.65376 2.06692 2.65623 2.06626 2.65376 2.06692 2.65623 2.06626 2.24151 2.02906 2.00981 2.24150 2.02906 2.00981 2.08387 2.14878 2.05003 2.08387 2.14879 2.05002 2.10327 2.08995 2.08996 2.09766 2.06558 2.11993 2.09766 2.06557 2.11993 2.15848 2.11867 2.00596 2.15848 2.11865 2.00597 2.09849 2.09235 2.09235 2.14715 2.04619 2.08983 2.14715 2.04620 2.08983 2.08843 2.08504 2.10968 2.10697 2.09574 2.08047 2.08843 2.08504 2.10968 2.10697 2.09574 2.08048 2.08086 2.10889 2.09343 2.06362 2.12067 2.09889 2.08086 2.10889 2.09343 2.06362 2.12067 2.09889 2.07634 2.07019 2.13665 2.07634 2.07019 2.13665 -0.06692 3.08815 2.98959 -0.13852 -0.04376 3.10257 -3.10106 0.04528 -0.06702 3.08821 2.98951 -0.13845 -0.04380 3.10255 -3.10111 0.04523 -0.02422 3.11738 -3.13089 0.01071 0.04869 -3.09942 -3.12586 0.00921 2.60901 -0.54572 -0.49830 2.63016 -0.02419 3.11739 -3.13086 0.01072 0.04867 -3.09942 -3.12588 0.00920 2.60918 -0.54571 -0.49813 2.63017 -0.02456 3.11703 3.12375 -0.01784 -0.02455 3.11704 3.12375 -0.01784 -3.13186 0.01919 0.00488 -3.12726 3.13432 -0.00845 -0.00269 3.13772 -3.13184 0.01921 0.00488 -3.12726 3.13430 -0.00847 -0.00270 3.13772 -0.00314 -3.14112 3.12886 -0.00912 -0.00120 3.14033 3.14156 -0.00010 -0.00314 -3.14112 3.12886 -0.00912 -0.00120 3.14033 3.14156 -0.00010 -3.14032 -0.00085 -0.00231 3.13716 -3.14069 0.00302 0.00097 -3.13851 -3.14032 -0.00085 -0.00231 3.13716 -3.14069 0.00302 0.00097 -3.13851 -0.00010 -0.00010 0.00010 0.00010 -0.00003 -0.00005 0.00000 -0.00002 -0.00005 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00018 -0.00018 0.00013 0.00013 -0.00005 -0.00017 0.00000 -0.00005 -0.00017 0.00000 0.00003 -0.00006 -0.00007 0.00003 -0.00006 -0.00007 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00008 0.00000 -0.00003 0.00000 -0.00008 0.00000 -0.00003 0.00002 0.00006 0.00001 -0.00003 0.00002 0.00006 0.00001 0.00010 -0.00022 0.00014 0.00008 -0.00021 0.00015 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00005 0.00007 -0.00002 -0.00004 0.00007 0.00008 -0.00016 0.00007 0.00008 -0.00015 0.00008 0.00005 -0.00003 -0.00003 0.00004 0.00008 -0.00012 0.00003 0.00008 -0.00012 0.00003 0.00010 -0.00013 0.00006 -0.00003 -0.00003 0.00003 0.00010 -0.00013 0.00006 -0.00003 -0.00003 0.00011 -0.00010 -0.00002 0.00009 -0.00006 -0.00003 0.00011 -0.00010 -0.00002 0.00009 -0.00006 -0.00003 0.00011 0.00007 -0.00017 0.00011 0.00007 -0.00017 -0.00019 0.00008 0.00001 0.00028 -0.00066 -0.00029 -0.00085 -0.00047 0.00013 -0.00027 0.00036 -0.00004 -0.00064 -0.00028 -0.00086 -0.00049 0.00033 0.00032 -0.00026 -0.00027 -0.00065 0.00002 -0.00010 0.00057 0.00014 -0.00012 -0.00044 -0.00070 0.00030 0.00031 -0.00028 -0.00027 -0.00063 0.00003 -0.00008 0.00057 -0.00028 0.00011 -0.00085 -0.00045 0.00033 0.00033 -0.00036 -0.00036 0.00031 0.00031 -0.00036 -0.00036 0.00038 0.00024 0.00000 -0.00014 -0.00031 -0.00024 0.00005 0.00012 0.00038 0.00025 0.00000 -0.00013 -0.00031 -0.00023 0.00005 0.00012 -0.00007 0.00002 0.00007 0.00016 -0.00002 0.00005 -0.00009 -0.00002 -0.00008 0.00002 0.00006 0.00015 -0.00003 0.00005 -0.00010 -0.00002 0.00011 0.00010 0.00002 0.00001 -0.00006 -0.00005 -0.00014 -0.00013 0.00011 0.00010 0.00002 0.00001 -0.00006 -0.00005 -0.00014 -0.00013 -0.00022 -0.00022 0.00012 0.00012 -0.00004 -0.00017 0.00000 -0.00004 -0.00017 0.00000 0.00002 -0.00005 -0.00006 0.00003 -0.00005 -0.00005 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00008 0.00000 -0.00003 0.00000 -0.00008 0.00000 -0.00002 0.00003 0.00007 0.00002 -0.00002 0.00003 0.00007 0.00002 0.00009 -0.00020 0.00013 0.00008 -0.00020 0.00013 0.00003 0.00004 -0.00006 0.00003 0.00004 -0.00005 -0.00003 0.00002 0.00001 -0.00002 -0.00007 0.00008 -0.00002 -0.00006 0.00008 0.00007 -0.00015 0.00007 0.00006 -0.00014 0.00008 0.00004 -0.00002 -0.00002 0.00005 0.00007 -0.00013 0.00004 0.00008 -0.00012 0.00003 0.00010 -0.00013 0.00006 -0.00002 -0.00004 0.00003 0.00011 -0.00014 0.00006 -0.00002 -0.00004 0.00013 -0.00011 -0.00002 0.00010 -0.00006 -0.00004 0.00013 -0.00011 -0.00002 0.00010 -0.00006 -0.00004 0.00012 0.00008 -0.00020 0.00012 0.00008 -0.00020 -0.00023 0.00016 -0.00007 0.00031 -0.00072 -0.00034 -0.00086 -0.00047 0.00010 -0.00019 0.00028 0.00000 -0.00070 -0.00033 -0.00087 -0.00050 0.00033 0.00032 -0.00028 -0.00029 -0.00065 0.00001 -0.00007 0.00059 0.00028 -0.00009 -0.00032 -0.00069 0.00030 0.00031 -0.00030 -0.00029 -0.00062 0.00002 -0.00005 0.00059 -0.00014 0.00014 -0.00073 -0.00045 0.00033 0.00033 -0.00035 -0.00035 0.00031 0.00031 -0.00035 -0.00035 0.00039 0.00025 0.00000 -0.00014 -0.00032 -0.00025 0.00005 0.00012 0.00039 0.00025 0.00000 -0.00013 -0.00031 -0.00025 0.00005 0.00011 -0.00007 0.00002 0.00007 0.00016 -0.00003 0.00005 -0.00009 -0.00002 -0.00007 0.00002 0.00006 0.00015 -0.00003 0.00005 -0.00009 -0.00002 0.00011 0.00010 0.00002 0.00001 -0.00006 -0.00005 -0.00013 -0.00012 0.00011 0.00010 0.00002 0.00001 -0.00006 -0.00005 -0.00013 -0.00012 2.66413 2.66413 2.39867 2.39867 2.63963 2.69299 1.93243 2.63963 2.69299 1.93243 2.67974 2.67907 2.85171 2.67974 2.67907 2.85171 2.07543 2.66575 2.06848 2.66574 2.06848 2.06865 2.68732 2.68713 2.68732 2.68713 2.66581 2.06125 2.66169 2.07355 2.66581 2.06125 2.66170 2.07355 2.65374 2.06694 2.65630 2.06628 2.65374 2.06694 2.65630 2.06628 2.24159 2.02886 2.00994 2.24157 2.02887 2.00995 2.08390 2.14883 2.04997 2.08390 2.14883 2.04997 2.10324 2.08997 2.08998 2.09764 2.06551 2.12001 2.09765 2.06551 2.12002 2.15855 2.11852 2.00603 2.15855 2.11851 2.00605 2.09853 2.09233 2.09233 2.14721 2.04627 2.08970 2.14719 2.04628 2.08970 2.08846 2.08514 2.10954 2.10703 2.09572 2.08043 2.08846 2.08514 2.10954 2.10703 2.09572 2.08044 2.08099 2.10878 2.09341 2.06372 2.12061 2.09886 2.08099 2.10878 2.09341 2.06372 2.12061 2.09886 2.07646 2.07027 2.13645 2.07646 2.07027 2.13645 -0.06714 3.08831 2.98952 -0.13821 -0.04448 3.10223 -3.10192 0.04480 -0.06692 3.08802 2.98979 -0.13845 -0.04450 3.10222 -3.10198 0.04474 -0.02389 3.11770 -3.13117 0.01042 0.04804 -3.09940 -3.12593 0.00981 2.60929 -0.54582 -0.49862 2.62946 -0.02389 3.11770 -3.13116 0.01043 0.04805 -3.09940 -3.12594 0.00979 2.60904 -0.54557 -0.49885 2.62973 -0.02423 3.11736 3.12340 -0.01819 -0.02424 3.11735 3.12340 -0.01819 -3.13147 0.01944 0.00488 -3.12740 3.13400 -0.00870 -0.00264 3.13784 -3.13145 0.01946 0.00489 -3.12739 3.13399 -0.00871 -0.00265 3.13783 -0.00321 -3.14110 3.12894 -0.00896 -0.00123 3.14037 3.14146 -0.00012 -0.00321 -3.14110 3.12893 -0.00896 -0.00123 3.14038 3.14146 -0.00012 -3.14021 -0.00075 -0.00228 3.13717 -3.14075 0.00297 0.00083 -3.13863 -3.14021 -0.00075 -0.00229 3.13717 -3.14075 0.00298 0.00083 -3.13863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000019 0.002777 0.000708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.743684e-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 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 12 13 12 15 31 13 16 32 9 10 12 9 11 13 27 14 28 14 29 30 17 18 19 20 21 33 22 34 23 35 24 36 25 37 25 38 26 39 26 40 1.4099 1.4099 1.2693 1.2693 1.3969 1.4252 1.0226 1.3969 1.4252 1.0226 1.418 1.4177 1.5091 1.418 1.4177 1.5091 1.0983 1.4107 1.0946 1.4107 1.0946 1.0947 1.4221 1.422 1.4221 1.422 1.4107 1.0908 1.4086 1.0973 1.4107 1.0908 1.4086 1.0973 1.4043 1.0938 1.4056 1.0934 1.4043 1.0938 1.4056 1.0934 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 15 13 13 16 9 9 10 9 9 11 7 7 8 7 7 14 8 8 14 3 3 5 4 4 6 10 10 11 5 5 17 6 6 19 15 15 21 15 15 22 16 16 23 16 16 24 17 17 25 18 18 25 19 19 26 20 20 26 1 1 21 2 2 23 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 15 31 31 16 32 32 10 12 12 11 13 13 8 27 27 14 28 28 14 29 29 5 7 7 6 8 8 11 30 30 17 18 18 19 20 20 21 33 33 22 34 34 23 35 35 24 36 36 25 37 37 25 38 38 26 39 39 26 40 40 21 22 22 23 24 24 128.4289 116.2565 115.1536 128.4284 116.2568 115.1539 119.3971 123.1162 117.458 119.397 123.1169 117.4574 120.5083 119.7456 119.7462 120.1871 118.349 121.4628 120.1872 118.3485 121.4632 123.6718 121.3907 114.9329 123.6719 121.39 114.9335 120.2346 119.8827 119.8827 123.0228 117.2383 119.7384 123.0224 117.2388 119.7383 119.6582 119.4639 120.8756 120.7204 120.0772 119.2024 119.6585 119.4637 120.8755 120.7203 120.0772 119.2024 119.2246 120.8304 119.9447 118.2366 121.5056 120.2578 119.2245 120.8304 119.9447 118.2367 121.5055 120.2578 118.9656 118.6131 122.4211 118.9657 118.613 122.4211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 31 31 12 12 31 31 16 16 32 32 13 13 32 32 10 10 12 12 9 9 12 12 9 9 10 10 11 11 13 13 9 9 13 13 9 9 11 11 7 7 28 28 8 8 29 29 5 5 18 18 5 5 17 17 6 6 20 20 6 6 19 19 15 15 33 33 15 15 34 34 16 16 35 35 16 16 36 36 17 17 37 37 18 18 38 38 19 19 39 39 20 20 40 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 3 7 3 7 17 18 17 18 4 8 4 8 19 20 19 20 8 27 8 27 14 28 14 28 3 5 3 5 7 27 7 27 14 29 14 29 4 6 4 6 11 30 11 30 10 30 10 30 21 33 21 33 22 34 22 34 23 35 23 35 24 36 24 36 25 37 25 37 25 38 25 38 26 39 26 39 26 40 26 40 1 22 1 22 1 21 1 21 2 24 2 24 2 23 2 -3.8341 176.938 171.2911 -7.9368 -2.5075 177.7643 -177.6777 2.5941 -3.8398 176.9414 171.2862 -7.9326 -2.5097 177.7628 -177.6807 2.5917 -1.3876 178.613 -179.3868 0.6138 2.7899 -177.5836 -179.0987 0.5279 149.485 -31.2677 -28.5505 150.6968 -1.3861 178.6133 -179.385 0.6144 2.7889 -177.5839 -179.0999 0.5274 149.4947 -31.2669 -28.5405 150.6978 -1.4074 178.5925 178.9779 -1.0222 -1.4069 178.5933 178.9777 -1.0222 -179.4423 1.0995 0.2793 -179.1789 179.5833 -0.4841 -0.1543 179.7783 -179.4412 1.1004 0.2798 -179.1786 179.5821 -0.4851 -0.1547 179.778 -0.1798 -179.9727 179.2706 -0.5223 -0.0689 179.9274 179.9979 -0.0057 -0.1799 -179.9729 179.2706 -0.5223 -0.0688 179.9275 179.9979 -0.0058 -179.927 -0.0486 -0.1322 179.7462 -179.9482 0.173 0.0553 -179.8234 -179.927 -0.0488 -0.1321 179.746 -179.9482 0.1732 0.0554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-3.6128 -20209.6182 -2800.2831 -1014.3112 0.3851 483.7268 0.2852 0.3379 480.0025 0.5308 -3826.1433 -2712.1744 -701.6462 0.3313 186.1875 0.0745 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 0 338.22300639999975 AuxInfo=1/0/N:14,10,11,21,22,23,24,17,18,19,20,9,7,8,25,26,15,16,12,13,1,2,5,6,3,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40FFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8;s3s5s7;s4s6s8;s10s11;s5;s6;s15;s15;s16;s16;s17;s18;s19;s20;s1s21s22;s2s23s24;s9;s10;s11;s14;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.734352 0.000000 6.613282 11.754570 0.000000 11.754558 6.613265 7.258814 0.000000 5.633470 10.260402 2.351214 6.442091 0.000000 10.260308 5.633474 6.442065 2.351215 5.366628 0.000000 8.022394 9.883810 2.425645 4.851867 2.450678 4.341500 0.000000 9.883749 8.022395 4.851858 2.425636 4.341474 2.450681 2.462388 0.000000 8.485242 8.485292 3.670764 3.670793 2.948819 2.948836 1.418044 1.418042 0.000000 9.091512 10.752580 2.887302 5.093062 3.679385 5.120245 1.417729 2.834026 2.448358 0.000000 10.752552 9.091482 5.093087 2.887236 5.120224 3.679386 2.834023 1.417731 2.448356 2.446216 0.000000 6.630810 10.657894 1.269258 6.209486 1.396854 5.363570 1.509091 3.867077 2.574196 2.502066 4.341873 0.000000 10.657806 6.630800 6.209466 1.269261 5.363546 1.396851 3.867081 1.509088 2.574201 4.341873 2.502057 5.148306 0.000000 10.398168 10.398156 4.283098 4.283038 4.855463 4.855473 2.451765 2.451767 2.823784 1.410660 1.410658 3.809714 3.809707 0.000000 4.209938 11.010578 2.987859 7.763204 1.425155 6.516022 3.832725 5.735243 4.332933 4.983617 6.544176 2.541048 6.668982 6.230068 0.000000 11.010516 4.209940 7.763192 2.987855 6.516063 1.425158 5.735285 3.832728 4.332968 6.544200 4.983604 6.669033 2.541042 6.230067 7.539285 0.000000 3.712155 12.189277 2.903244 8.902687 2.502447 7.634927 4.556345 6.721457 5.316402 5.501148 7.382278 3.070314 7.776347 6.859371 1.422054 8.700224 0.000000 3.700134 10.719841 4.385765 8.110040 2.430656 6.783385 4.846669 6.374448 5.038015 6.085177 7.340003 3.772116 7.070375 7.217782 1.421963 7.611337 2.459738 0.000000 12.189222 3.712155 8.902673 2.903231 7.634957 2.502444 6.721480 4.556333 5.316427 7.382274 5.501106 7.776382 3.070299 6.859337 8.700222 1.422054 9.919405 8.707941 0.000000 10.719804 3.700136 8.110044 4.385760 6.783468 2.430665 6.374520 4.846687 5.038069 7.340058 6.085183 7.070464 3.772118 7.217808 7.611373 1.421964 8.707973 7.581564 2.459737 0.000000 2.424392 13.003866 4.260738 10.166761 3.775119 8.794273 5.953644 8.056852 6.642738 6.905838 8.770601 4.476992 9.035332 8.265873 2.449010 9.759781 1.410702 2.825476 10.990434 9.638470 0.000000 2.421108 11.638767 5.386832 9.481175 3.734407 8.068056 6.182057 7.771644 6.425028 7.382171 8.736577 4.989559 8.436865 8.567463 2.460156 8.804626 2.847019 1.408552 9.911695 8.636558 2.462609 0.000000 13.003832 2.424393 10.166756 4.260719 8.794325 3.775119 8.056885 5.953633 6.642770 8.770603 6.905794 9.035383 4.476976 8.265839 9.759803 2.449011 10.990454 9.638464 1.410701 2.825478 11.978831 10.752621 0.000000 11.638754 2.421107 9.481188 5.386821 8.068155 3.734414 7.771719 6.182071 6.425085 8.736629 7.382166 8.436964 4.989555 8.567479 8.804684 2.460156 9.911747 8.636585 2.847015 1.408553 10.752648 9.591881 2.462608 0.000000 1.409915 12.732016 5.304142 10.398475 4.223724 8.960267 6.616472 8.487607 7.087016 7.703637 9.342994 5.240136 9.300112 8.998005 2.800024 9.783403 2.428294 2.415203 10.964247 9.585380 1.404311 1.405618 11.849621 10.587922 0.000000 12.732000 1.409915 10.398482 5.304127 8.960349 4.223728 8.487664 6.616474 7.087064 9.343022 7.703611 9.300192 5.240127 8.997995 9.783450 2.800025 10.964290 9.585399 2.428292 2.415205 11.849642 10.587918 1.404310 1.405618 11.658293 0.000000 7.890339 7.890432 3.985928 3.986001 2.686190 2.686222 2.182293 2.182298 1.098258 3.443738 3.443741 2.804673 2.804695 3.922042 3.909950 3.910016 5.026400 4.393034 5.026466 4.393115 6.246733 5.752887 6.246811 5.752976 6.525187 6.525275 0.000000 8.986804 11.811881 2.570223 6.169563 3.954743 6.182960 2.163759 3.928137 3.430466 1.094597 3.446901 2.660023 5.436144 2.190886 5.081001 7.607777 5.342119 6.302712 8.472814 8.348334 6.709350 7.499615 9.857808 9.752081 7.643069 10.403364 4.334235 0.000000 11.811843 8.986731 6.169591 2.570105 6.182934 3.954727 3.928134 2.163756 3.430461 3.446903 1.094597 5.436144 2.660002 2.190888 7.607747 5.080959 8.472815 8.348268 5.342042 6.302686 9.857802 9.752016 6.709265 7.499573 10.403327 7.643002 4.334236 4.367276 0.000000 11.243438 11.243406 4.952022 4.951939 5.799438 5.799446 3.442590 3.442591 3.918469 2.174177 2.174175 4.675587 4.675576 1.094685 7.132450 7.132441 7.656598 8.169595 7.656548 8.169614 9.055118 9.494362 9.055064 9.494367 9.857473 9.857446 5.016727 2.527484 2.527487 0.000000 6.103333 9.512461 3.223288 5.756853 1.022597 4.733602 2.530815 3.887422 2.580656 3.833250 4.816954 2.064157 4.733128 4.797234 2.077418 5.820041 3.380239 2.533839 6.859939 6.161798 4.526287 3.939887 8.002131 7.415096 4.719237 8.220551 2.146328 4.327076 5.816791 5.800232 0.000000 9.512327 6.103347 5.756807 3.223287 4.733576 1.022597 3.887448 2.530822 2.580656 4.816991 3.833276 4.733144 2.064158 4.797271 5.819965 2.077423 6.859879 6.161670 3.380240 2.533855 8.002046 7.414952 4.526294 3.939904 8.220428 4.719249 2.146306 5.816837 4.327095 5.800276 4.222797 0.000000 4.601921 12.560739 2.185941 8.902588 2.746292 7.735893 4.271685 6.593593 5.238631 5.012558 7.087619 2.777644 7.777239 6.408210 2.176677 8.896736 1.090765 3.444964 10.127537 8.972682 2.181546 3.937666 11.264486 10.239245 3.424583 11.291067 5.143211 4.698913 8.180882 7.115856 3.749118 6.943675 0.000000 4.584185 9.910176 4.897313 7.451139 2.643328 6.179765 4.814680 5.962036 4.736762 6.101551 7.019385 4.037081 6.484006 7.080978 2.188588 6.912241 3.455278 1.097276 7.918933 6.932744 3.922748 2.167068 8.808758 7.936938 3.410225 8.796102 3.996197 6.481408 7.960664 8.072756 2.296907 5.672941 4.352705 0.000000 12.560670 4.601920 8.902562 2.185925 7.735894 2.746284 6.593591 4.271659 5.238639 7.087589 5.012497 7.777246 2.777621 6.408151 8.896712 2.176676 10.127518 8.972628 1.090765 3.444962 11.264449 10.239176 2.181543 3.937661 11.291008 3.424579 5.143263 8.180851 4.698816 7.115779 6.943697 3.749112 10.284598 8.175582 0.000000 9.910140 4.584186 7.451149 4.897315 6.179865 2.643340 5.962128 4.814711 4.736826 7.019464 6.101579 6.484114 4.037091 7.081031 6.912287 2.188589 7.918974 6.932749 3.455278 1.097276 8.808769 7.936914 3.922750 2.167070 8.796086 3.410227 3.996275 7.960758 6.481408 8.072806 5.673089 2.296928 8.175646 6.397755 4.352704 0.000000 2.648545 13.947851 4.714965 11.068687 4.678850 9.695448 6.678787 8.881959 7.477110 7.510707 9.512216 5.174253 9.922751 8.902329 3.447557 10.687415 2.183563 3.919020 11.947092 10.540191 1.093765 3.444724 12.945938 11.660533 2.168370 12.793997 7.150887 7.187640 10.606170 9.622408 5.507737 8.868223 2.531026 5.016256 12.223279 9.669355 0.000000 2.648069 11.629041 6.428227 9.935555 4.617862 8.507082 7.030951 8.418481 7.130296 8.266345 9.452785 5.939470 8.942882 9.387014 3.459325 9.106455 3.940242 2.188441 10.146538 8.876390 3.446403 1.093417 10.882914 9.711835 2.172605 10.666033 6.375822 8.448367 10.428340 10.337104 4.643602 7.914806 5.030925 2.515438 10.512140 8.229802 4.335228 0.000000 13.947818 2.648548 11.068679 4.714943 9.695491 4.678848 8.881981 6.678769 7.477136 9.512201 7.510648 9.922792 5.174233 8.902275 10.687432 3.447558 11.947108 10.540183 2.183562 3.919022 12.945936 11.660506 1.093765 3.444723 12.793977 2.168370 7.150962 10.606157 7.187537 9.622331 8.868296 5.507741 12.223310 9.669343 2.531023 5.016258 13.928504 11.756868 0.000000 11.629045 2.648068 9.935576 6.428216 8.507203 4.617870 8.418570 7.030970 7.130360 9.452852 8.266349 8.942999 5.939469 9.387044 9.106534 3.459324 10.146608 8.876439 3.940238 2.188441 10.882958 9.711855 3.446402 1.093417 10.666056 2.172605 6.375913 10.428424 8.448334 10.337125 7.914974 4.643621 10.512226 8.229850 5.030921 2.515439 11.756911 9.782368 4.335227 0.000000 0.2478320 0.0790954 0.0618394 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= 265 265 265 265 265 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 88998 LenC2= 12980 LenP2D= 40177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.61D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 267 267 267 267 267 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1228.26005467968 -1228.13803714223 0.122017537446 -1228.52011559888 -0.382078456650 -1228.60074094967 -0.080625350788 -1228.66747315066 -0.066732200994 -1228.67214927804 -0.004676127379 -1228.67299777353 -0.000848495487 -1228.67304717413 -0.000049400604 -1228.67305479694 -0.000007622802 -1228.67317362244 -0.000118825505 -1228.67317355243 0.000000070013 -1228.67317396536 -0.000000412936 -1228.67317406599 -0.000000100625 -1228.67317408760 -0.000000021608 -1228.67317408951 -0.000000001915 -1228.67317408948 0.000000000030 -1228.67317408955 -0.000000000066 -1228.67317409 17 1.224080589827e+03 -6.858020494351e+03 2.412542480700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19647131e-03 7.62727019e-01 -5.36024372e-04 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 9 9 8 8 7 7 6 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 -0.049039891 -0.033561155 0.002882973 0.049039033 -0.033564604 -0.002865529 -0.020021133 0.005134645 0.072056595 0.020055765 0.005158126 -0.072054515 -0.003880751 -0.003538928 0.004062799 0.003872184 -0.003537497 -0.004041916 -0.010247195 -0.003564021 0.002779306 0.010258018 -0.003562532 -0.002774133 0.000002992 -0.005999713 0.000007814 -0.006339725 0.006119911 0.004330360 0.006336926 0.006120840 -0.004341837 0.015542718 -0.006737814 -0.072226251 -0.015614468 -0.006733585 0.072215058 0.000001108 0.011677145 -0.000007780 0.015197474 0.008740535 -0.005978020 -0.015198870 0.008736415 0.005983718 0.004735377 0.006240272 0.015115776 0.003318665 0.002322993 -0.000213094 -0.004707993 0.006228144 -0.015130524 -0.003320167 0.002324404 0.000213259 -0.002199561 -0.001329806 0.000682394 -0.001056162 -0.001656717 -0.004783218 0.002203740 -0.001333151 -0.000677433 0.001055110 -0.001657445 0.004781733 0.030391497 0.021028682 -0.000776631 -0.030390780 0.021031886 0.000763668 0.000000289 -0.002946548 0.000000660 -0.001631044 0.000186641 0.000703201 0.001628210 0.000183617 -0.000703969 -0.000000296 0.002815789 -0.000001289 0.001728496 0.002048729 0.002360842 -0.001725359 0.002049204 -0.002364834 -0.001009151 -0.001831887 -0.005711478 0.003160690 0.001331383 -0.004147722 0.001016381 -0.001838853 0.005712593 -0.003162244 0.001331420 0.004145237 -0.002520032 -0.001646093 0.000599718 -0.002797316 -0.002061780 -0.000595767 0.002520395 -0.001646782 -0.000598214 0.002797071 -0.002061872 0.000596449 0.072226251 0.016920133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1228.70127227072 -1228.70139329919 -0.000121028465 -1228.70138913850 0.000004160683 -1228.70161604320 -0.000226904693 -1228.70161634773 -0.000000304534 -1228.70161642719 -0.000000079460 -1228.70161683102 -0.000000403827 -1228.70161689941 -0.000000068388 -1228.70161690220 -0.000000002799 -1228.70161690247 -0.000000000266 -1228.70161690244 0.000000000033 -1228.70161690 11 1.222800128879e+03 -6.848752773865e+03 2.408406370372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -24.278765 -24.278765 -18.758806 -18.758805 -14.066612 -14.066612 -10.029672 -10.029653 -9.998031 -9.998031 -9.976695 -9.976695 -9.951804 -9.951727 -9.951168 -9.937274 -9.937226 -9.937131 -9.937130 -9.936226 -9.933585 -9.933585 -9.929023 -9.929022 -9.924243 -9.924242 -1.106700 -1.106700 -0.972859 -0.972661 -0.886763 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80.071741 80.072098 105.844562 105.844239 135.434702 135.434683 1.222800128879D+03 PT4193S 2018-04-16T22:38:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 F F O O N N C 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 -0.171958 -0.171962 -0.201946 -0.202010 -0.475907 -0.475936 0.282723 0.282778 -0.560843 -0.385245 -0.385263 0.067575 0.067679 -0.205875 0.505812 0.505767 -0.285201 -0.412029 -0.285165 -0.412025 -0.407588 -0.369315 -0.407659 -0.369316 0.330366 0.330369 0.279631 0.261176 0.261200 0.242423 0.322241 0.322250 0.311540 0.233726 0.311579 0.233729 0.258764 0.257580 0.258760 0.257577 0.00000 -14.06661 -10.02967 -10.02965 -9.99803 -9.99803 -9.97670 -9.97669 -9.95180 -9.95173 -9.95117 -9.93727 -9.93723 -9.93713 -9.93713 -9.93623 -9.93358 -9.93358 -9.92902 -9.92902 -9.92424 -9.92424 -1.10670 -1.10670 -0.97286 -0.97266 -0.88676 -0.88641 -0.81629 -0.79930 -0.79720 -0.73254 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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 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|40 H 1S|2S 1.13099 0.86133 1.02576 0.91699 1.23967 1.26739 1.40909 0.41939 0.43106 0.50283 1.13099 0.86133 1.02576 0.91699 1.23968 1.26735 1.40913 0.41940 0.43105 0.50284 1.13252 0.85918 0.97258 0.86859 1.14251 1.19935 1.03457 0.32530 0.39863 0.32056 1.13252 0.85918 0.97258 0.86859 1.14249 1.19933 1.03462 0.32529 0.39869 0.32054 1.15914 0.83111 0.82175 0.76155 1.02907 1.01553 1.07562 0.27391 0.19343 0.31552 1.15914 0.83111 0.82175 0.76155 1.02907 1.01560 1.07555 0.27391 0.19357 0.31539 1.17435 0.81387 0.75269 0.46510 0.89161 0.92459 0.78966 -0.12511 -0.17688 0.20959 1.17435 0.81387 0.75269 0.46511 0.89161 0.92458 0.78967 -0.12511 -0.17685 0.20957 1.17435 0.81390 0.74378 0.60235 0.91035 0.93231 0.77812 0.07425 0.23798 0.25356 1.17441 0.81399 0.75715 0.57455 0.94040 0.91751 0.74259 0.15092 0.08446 0.19961 1.17441 0.81399 0.75715 0.57455 0.94040 0.91750 0.74259 0.15093 0.08444 0.19962 1.17450 0.81395 0.78545 0.28053 0.88047 0.82480 0.79042 0.08604 0.14652 0.12327 1.17450 0.81395 0.78545 0.28052 0.88047 0.82478 0.79044 0.08603 0.14656 0.12324 1.17441 0.81411 0.75615 0.53293 0.89998 0.95054 0.75786 -0.04568 0.15234 0.22123 1.17438 0.81414 0.76415 0.30683 0.83920 0.85466 0.88148 -0.06537 -0.07646 -0.00359 1.17438 0.81414 0.76415 0.30683 0.83920 0.85459 0.88154 -0.06537 -0.07627 -0.00378 1.17436 0.81409 0.75326 0.54962 0.85314 0.92684 0.84170 0.05804 0.15814 0.17762 1.17434 0.81412 0.74717 0.55352 0.89408 0.87810 0.85358 0.21091 0.10072 0.19569 1.17436 0.81409 0.75326 0.54962 0.85314 0.92675 0.84179 0.05804 0.15812 0.17763 1.17434 0.81412 0.74717 0.55352 0.89407 0.87806 0.85363 0.21091 0.10082 0.19558 1.17435 0.81412 0.75067 0.55702 0.90460 0.87222 0.85225 0.17433 0.07347 0.19176 1.17435 0.81416 0.75144 0.53631 0.86808 0.91215 0.85070 0.09082 0.16597 0.17944 1.17435 0.81412 0.75067 0.55702 0.90460 0.87217 0.85230 0.17434 0.07356 0.19167 1.17435 0.81416 0.75144 0.53631 0.86807 0.91208 0.85077 0.09082 0.16598 0.17942 1.17452 0.81401 0.78026 0.32197 0.77614 0.80860 0.90307 0.03464 0.02119 0.04643 1.17452 0.81401 0.78026 0.32197 0.77615 0.80852 0.90314 0.03464 0.02133 0.04630 0.51709 0.25643 0.50951 0.21108 0.50951 0.21108 0.51413 0.24327 0.49661 0.18530 0.49661 0.18530 0.50396 0.18100 0.51462 0.25824 0.50396 0.18100 0.51462 0.25824 0.50894 0.23266 0.50931 0.23246 0.50894 0.23266 0.50931 0.23246 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 F F O O N N C 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 -0.204503 -0.204503 -0.253806 -0.253815 -0.476626 -0.476626 0.280520 0.280507 -0.520958 -0.355578 -0.355579 0.094054 0.094068 -0.213869 0.510590 0.510589 -0.306816 -0.422228 -0.306813 -0.422225 -0.364792 -0.343414 -0.364794 -0.343413 0.319150 0.319151 0.226479 0.279412 0.279417 0.242596 0.318089 0.318090 0.315045 0.227139 0.315045 0.227139 0.258405 0.258235 0.258406 0.258234 0.00000 -5.46149796e-05 3.83179134e-02 -1.05711513e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.0974 -0.0003 0.0974 -189.5625 -149.3321 -151.3667 0.0034 9.7915 -0.0015 -26.1421 14.0884 12.0537 0.0034 9.7915 -0.0015 0.0033 17.5176 0.0232 -0.0087 78.5725 -0.0360 0.0079 -53.3673 -0.0475 -9.0866 -16583.2425 -4362.9618 -657.5643 0.2959 537.5974 0.6108 0.4166 736.0408 0.6626 -3949.7745 -2469.0070 -964.2737 0.4652 452.5217 -0.0058 0 -1228.7016169 8.07E-9 4.208E-5 -19.4359785,10.4743459,8.9616326,0.0025576,7.2797242,-0.0011494 C01 [X(C20H14F2N2O2)] -0.0000546 0.0383179 -0.0001057 @ 0.000072984 0.000066768 -0.000009720 -0.000073061 0.000066866 0.000009555 -0.000057418 0.000060410 0.000061530 0.000053106 0.000054681 -0.000066638 -0.000063563 -0.000034321 0.000031765 0.000062736 -0.000038376 -0.000034549 -0.000014350 0.000024850 0.000073529 0.000012078 0.000025098 -0.000076197 -0.000001786 -0.000019109 -0.000001093 -0.000020654 0.000004932 -0.000061313 0.000021105 0.000003979 0.000059750 0.000098455 -0.000077944 -0.000102314 -0.000088121 -0.000067082 0.000116055 -0.000000436 -0.000024662 0.000000823 0.000056249 0.000061523 -0.000037769 -0.000056851 0.000061010 0.000037288 -0.000005057 -0.000010886 0.000006484 -0.000037724 -0.000023682 0.000005004 0.000003815 -0.000010592 -0.000006244 0.000037911 -0.000023787 -0.000004884 0.000041692 -0.000006806 -0.000011080 0.000041985 0.000040599 -0.000002776 -0.000041654 -0.000006380 0.000010771 -0.000041742 0.000040638 0.000002744 -0.000126267 -0.000087807 0.000038335 0.000126306 -0.000087924 -0.000038092 0.000000201 -0.000002293 -0.000000311 0.000005796 -0.000010573 0.000016218 -0.000005985 -0.000010524 -0.000016150 0.000000004 0.000000427 0.000000264 0.000018718 0.000015148 0.000009268 -0.000018827 0.000015019 -0.000010089 -0.000012112 -0.000003811 0.000007859 -0.000000294 0.000000577 0.000003562 0.000012432 -0.000003340 -0.000007814 0.000000306 0.000000589 -0.000003655 -0.000000975 0.000006316 0.000006338 0.000002812 -0.000002936 0.000003508 0.000000958 0.000006355 -0.000006379 -0.000002773 -0.000002950 -0.000003580 338.22300639999975 AuxInfo=1/0/N:14,10,11,21,22,23,24,17,18,19,20,9,7,8,25,26,15,16,12,13,1,2,5,6,3,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40FFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8;s3s5s7;s4s6s8;s10s11;s5;s6;s15;s15;s16;s16;s17;s18;s19;s20;s1s21s22;s2s23s24;s9;s10;s11;s14;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000294995 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H14F2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.22300639999975 0 1 AuxInfo=1/0/N:14,10,11,21,22,23,24,17,18,19,20,9,7,8,25,26,15,16,12,13,1,2,5,6,3,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40FFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8;s3s5s7;s4s6s8;s10s11;s5;s6;s15;s15;s16;s16;s17;s18;s19;s20;s1s21s22;s2s23s24;s9;s10;s11;s14;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24766.inp" -scrdir="/scratch/" chk=000294995-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 000294995 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 19 19 16 16 14 14 12 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 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000167 0.000063 0.080069 0.027361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.442314e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1988.8446830833 288 680 288 91 91 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 40 40 40 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 0 338.22300639999975 AuxInfo=1/0/N:14,10,11,21,22,23,24,17,18,19,20,9,7,8,25,26,15,16,12,13,1,2,5,6,3,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40FFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8;s3s5s7;s4s6s8;s10s11;s5;s6;s15;s15;s16;s16;s17;s18;s19;s20;s1s21s22;s2s23s24;s9;s10;s11;s14;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.734352 0.000000 6.613282 11.754569 0.000000 11.754558 6.613264 7.258814 0.000000 5.633470 10.260401 2.351214 6.442091 0.000000 10.260307 5.633474 6.442064 2.351215 5.366628 0.000000 8.022394 9.883809 2.425645 4.851867 2.450677 4.341499 0.000000 9.883749 8.022394 4.851857 2.425637 4.341473 2.450681 2.462387 0.000000 8.485242 8.485291 3.670764 3.670794 2.948818 2.948835 1.418044 1.418042 0.000000 9.091512 10.752580 2.887302 5.093062 3.679385 5.120244 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2.570222 6.169563 3.954742 6.182959 2.163760 3.928137 3.430465 1.094597 3.446901 2.660022 5.436144 2.190886 5.081000 7.607777 5.342119 6.302711 8.472813 8.348334 6.709349 7.499615 9.857808 9.752081 7.643069 10.403363 4.334235 0.000000 11.811842 8.986731 6.169591 2.570105 6.182933 3.954726 3.928133 2.163756 3.430460 3.446903 1.094596 5.436143 2.660002 2.190887 7.607746 5.080959 8.472814 8.348267 5.342042 6.302685 9.857801 9.752016 6.709265 7.499573 10.403327 7.643001 4.334235 4.367276 0.000000 11.243438 11.243405 4.952022 4.951939 5.799438 5.799445 3.442590 3.442591 3.918469 2.174177 2.174175 4.675586 4.675577 1.094685 7.132450 7.132441 7.656598 8.169595 7.656548 8.169614 9.055118 9.494362 9.055064 9.494367 9.857473 9.857445 5.016726 2.527484 2.527486 0.000000 6.103333 9.512461 3.223287 5.756853 1.022597 4.733602 2.530815 3.887422 2.580656 3.833250 4.816954 2.064157 4.733128 4.797234 2.077418 5.820042 3.380238 2.533839 6.859940 6.161799 4.526286 3.939887 8.002132 7.415097 4.719236 8.220551 2.146328 4.327076 5.816791 5.800233 0.000000 9.512327 6.103347 5.756806 3.223287 4.733575 1.022597 3.887446 2.530822 2.580655 4.816991 3.833275 4.733143 2.064157 4.797271 5.819965 2.077423 6.859879 6.161670 3.380240 2.533856 8.002045 7.414952 4.526294 3.939905 8.220428 4.719249 2.146306 5.816836 4.327093 5.800275 4.222796 0.000000 4.601921 12.560738 2.185941 8.902588 2.746292 7.735893 4.271685 6.593593 5.238631 5.012558 7.087620 2.777644 7.777239 6.408210 2.176677 8.896736 1.090766 3.444965 10.127537 8.972682 2.181546 3.937666 11.264486 10.239245 3.424583 11.291066 5.143211 4.698912 8.180882 7.115856 3.749117 6.943674 0.000000 4.584185 9.910175 4.897314 7.451139 2.643328 6.179766 4.814681 5.962037 4.736762 6.101551 7.019386 4.037082 6.484006 7.080979 2.188589 6.912241 3.455278 1.097275 7.918934 6.932744 3.922748 2.167068 8.808759 7.936939 3.410225 8.796102 3.996197 6.481408 7.960664 8.072757 2.296908 5.672941 4.352705 0.000000 12.560669 4.601920 8.902562 2.185925 7.735893 2.746284 6.593590 4.271659 5.238638 7.087589 5.012497 7.777246 2.777620 6.408151 8.896711 2.176675 10.127517 8.972628 1.090765 3.444962 11.264448 10.239175 2.181544 3.937662 11.291008 3.424579 5.143262 8.180850 4.698815 7.115778 6.943697 3.749112 10.284598 8.175583 0.000000 9.910140 4.584186 7.451149 4.897314 6.179865 2.643340 5.962127 4.814711 4.736825 7.019464 6.101579 6.484114 4.037091 7.081031 6.912287 2.188589 7.918974 6.932749 3.455278 1.097276 8.808769 7.936915 3.922750 2.167070 8.796086 3.410227 3.996276 7.960758 6.481407 8.072806 5.673090 2.296929 8.175646 6.397755 4.352703 0.000000 2.648545 13.947851 4.714965 11.068688 4.678850 9.695448 6.678788 8.881959 7.477110 7.510707 9.512216 5.174254 9.922751 8.902329 3.447557 10.687416 2.183563 3.919020 11.947093 10.540192 1.093765 3.444724 12.945939 11.660533 2.168370 12.793997 7.150887 7.187640 10.606170 9.622409 5.507737 8.868223 2.531026 5.016256 12.223279 9.669356 0.000000 2.648070 11.629040 6.428227 9.935555 4.617862 8.507082 7.030951 8.418481 7.130296 8.266344 9.452785 5.939471 8.942881 9.387014 3.459325 9.106455 3.940242 2.188441 10.146538 8.876390 3.446403 1.093417 10.882914 9.711834 2.172606 10.666032 6.375822 8.448367 10.428339 10.337105 4.643602 7.914806 5.030925 2.515438 10.512139 8.229802 4.335228 0.000000 13.947818 2.648548 11.068678 4.714942 9.695491 4.678848 8.881980 6.678769 7.477136 9.512201 7.510648 9.922791 5.174233 8.902276 10.687432 3.447558 11.947108 10.540183 2.183562 3.919021 12.945935 11.660505 1.093764 3.444723 12.793977 2.168370 7.150962 10.606157 7.187537 9.622330 8.868296 5.507741 12.223310 9.669343 2.531024 5.016258 13.928504 11.756867 0.000000 11.629044 2.648068 9.935576 6.428216 8.507202 4.617870 8.418569 7.030969 7.130359 9.452851 8.266349 8.942998 5.939469 9.387043 9.106533 3.459324 10.146608 8.876438 3.940238 2.188440 10.882958 9.711855 3.446402 1.093417 10.666056 2.172605 6.375914 10.428423 8.448333 10.337125 7.914974 4.643621 10.512226 8.229850 5.030921 2.515438 11.756911 9.782368 4.335227 0.000000 C20H14F2N2O2 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 0 338.22300639999975 AuxInfo=1/0/N:14,10,11,21,22,23,24,17,18,19,20,9,7,8,25,26,15,16,12,13,1,2,5,6,3,4/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40FFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s7;s8;s3s5s7;s4s6s8;s10s11;s5;s6;s15;s15;s16;s16;s17;s18;s19;s20;s1s21s22;s2s23s24;s9;s10;s11;s14;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2478321 0.0790954 0.0618394 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= 17020 NPrTT= 88998 LenC2= 12980 LenP2D= 40177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.61D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 267 267 267 267 267 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1228.28946291508 -1228.01218057811 0.277282336965 -1228.54900899255 -0.536828414440 -1228.63608222744 -0.087073234886 -1228.69502681694 -0.058944589502 -1228.70072419676 -0.005697379824 -1228.70162360738 -0.000899410612 -1228.70167001043 -0.000046403051 -1228.70167978526 -0.000009774829 -1228.70155556846 0.000124216798 -1228.70155563819 -0.000000069731 -1228.70155575442 -0.000000116231 -1228.70155654567 -0.000000791250 -1228.70155669484 -0.000000149174 -1228.70155669775 -0.000000002903 -1228.70155669785 -0.000000000105 -1228.70155669788 -0.000000000032 -1228.70155670 17 1.222800424179e+03 -6.848752983786e+03 2.408406319827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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= 41616 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047303. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 7.83D+02 1.48D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 2.15D+02 3.20D+00. 120 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 1.13D+00 9.41D-02. 120 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 1.00D-03 2.51D-03. 103 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 2.57D-07 4.10D-05. 18 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 2.84D-11 3.56D-07. 2 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 4.83D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 603 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.276 -0.001 301.372 -33.109 -0.001 133.299 583.601 -0.001 602.222 -110.837 -0.001 262.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4095.200S 2018-04-16T22:56:12.000+02:00 -24.27877 -24.27877 -18.75881 -18.75881 -14.06661 -14.06661 -10.02968 -10.02966 -9.99803 -9.99803 -9.97670 -9.97670 -9.95181 -9.95173 -9.95117 -9.93728 -9.93723 -9.93713 -9.93713 -9.93623 -9.93358 -9.93358 -9.92901 -9.92901 -9.92423 -9.92423 -1.10670 -1.10670 -0.97286 -0.97266 -0.88676 -0.88641 -0.81630 -0.79928 -0.79717 -0.73254 -0.72280 -0.70617 -0.70607 -0.69372 -0.69309 -0.61863 -0.61460 -0.59456 -0.59355 -0.58384 -0.56516 -0.54415 -0.53949 -0.52841 -0.50923 -0.49813 -0.48243 -0.47946 -0.46194 -0.46075 -0.44043 -0.43717 -0.42922 -0.41926 -0.41622 -0.41505 -0.40536 -0.40482 -0.40128 -0.40112 -0.39495 -0.39295 -0.38472 -0.38196 -0.37230 -0.36692 -0.35971 -0.35132 -0.35117 -0.34375 -0.34181 -0.33506 -0.32928 -0.31442 -0.31437 -0.28406 -0.28206 -0.26311 -0.25927 -0.25194 -0.25189 -0.22820 -0.22479 -0.21201 -0.21199 -0.10255 -0.09573 -0.06255 -0.06250 -0.05410 -0.04556 -0.01652 -0.00057 0.02329 0.02958 0.04372 0.04807 0.07384 0.08066 0.08703 0.08731 0.09544 0.09754 0.11807 0.12544 0.13018 0.13087 0.13292 0.13331 0.13907 0.13992 0.14881 0.15056 0.15714 0.15876 0.16868 0.17541 0.20185 0.20639 0.20642 0.21064 0.21065 0.23149 0.23196 0.23533 0.23983 0.25449 0.25526 0.25768 0.26432 0.26567 0.27220 0.28369 0.28855 0.28888 0.29528 0.29658 0.30777 0.31106 0.31220 0.31345 0.31986 0.32404 0.32896 0.33126 0.33444 0.33764 0.34394 0.35025 0.35300 0.35386 0.35684 0.36026 0.36027 0.36618 0.37630 0.37959 0.38071 0.38196 0.38647 0.38843 0.39270 0.39384 0.39569 0.40729 0.40986 0.41350 0.41585 0.42326 0.43650 0.44543 0.45951 0.46101 0.46612 0.46911 0.47243 0.48285 0.48438 0.49337 0.50766 0.51371 0.52143 0.52618 0.55834 0.55986 0.56605 0.58433 0.59382 0.59460 0.60131 0.61068 0.61116 0.62836 0.63281 0.63786 0.63865 0.66924 0.68374 0.68677 0.69908 0.71752 0.72961 0.73556 0.76684 0.79156 0.80130 0.83717 0.85246 0.85670 0.86352 0.88418 0.88496 0.88633 0.88668 0.89266 0.89788 0.90626 0.92294 0.93003 0.93922 0.94333 0.94359 0.95045 0.95471 0.97527 0.97647 0.98009 1.00326 1.01169 1.02244 1.04198 1.04990 1.07921 1.08586 1.11847 1.14329 1.14391 1.15433 1.15768 1.18923 1.19397 1.24194 1.25681 1.27228 1.30924 1.31960 1.32505 1.38411 1.39574 1.43290 1.44590 1.45556 1.69686 1.70309 1.93034 1.93070 22.22683 22.26116 22.30241 22.48206 22.48671 22.49091 22.49854 22.54631 22.54653 22.57829 22.58476 22.59460 22.59607 22.65332 22.66162 22.66415 22.67931 22.74408 22.74467 22.75564 31.48267 31.48372 41.54209 41.54274 52.98572 52.98580 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 F F O O N N C 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 -0.204494 -0.204494 -0.253732 -0.253741 -0.476546 -0.476545 0.280362 0.280349 -0.520739 -0.355592 -0.355594 0.093935 0.093950 -0.213835 0.510459 0.510458 -0.306554 -0.422223 -0.306552 -0.422218 -0.364719 -0.343381 -0.364723 -0.343381 0.319092 0.319093 0.226400 0.279437 0.279442 0.242577 0.318084 0.318085 0.314975 0.227115 0.314976 0.227115 0.258369 0.258212 0.258370 0.258213 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 N N C C C C C C C C C C C C C C C C C C C C -0.204494 -0.204494 -0.253732 -0.253741 -0.158462 -0.158461 0.280362 0.280349 -0.294340 -0.076155 -0.076152 0.093935 0.093950 0.028742 0.510459 0.510458 0.008421 -0.195109 0.008423 -0.195104 -0.106350 -0.085169 -0.106353 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