Gaussian 09 GINC-KIMIK2068 CBGUSER 000037371 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 281.1965031999998 0 1 AuxInfo=1/0/N:22,21,19,17,20,8,9,16,10,12,11,13,7,18,6,5,15,14,1,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:42FOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s2s11;s3s12s14;s13;s13;s1s16;s17;s18s19;s2;s3;s5;s8;s8;s9;s9;s4;s10;s10;s11;s12;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30854.inp" -scrdir="/scratch/" chk=000037371.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037371 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 16 16 17 17 18 19 19 20 21 21 21 22 22 22 18 14 21 15 22 5 9 28 6 10 23 7 11 8 12 9 24 25 26 27 13 29 30 14 31 15 32 16 17 15 18 33 19 34 20 20 35 36 37 38 39 40 41 42 1.3394 1.3619 1.4261 1.3625 1.4265 1.4751 1.4639 1.0207 1.5176 1.5333 1.0993 1.4069 1.4037 1.5064 1.4018 1.5275 1.0974 1.0965 1.0959 1.0955 1.5014 1.0989 1.0971 1.3949 1.0879 1.3941 1.0877 1.3897 1.3896 1.3921 1.3949 1.0863 1.3949 1.0863 1.3948 1.3949 1.0861 1.086 1.0945 1.0946 1.0934 1.0946 1.0945 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 14 15 5 5 9 4 4 4 6 6 10 5 5 7 6 6 8 7 7 7 9 9 24 4 4 4 8 8 26 5 5 5 13 13 29 6 6 14 7 7 15 10 10 16 2 2 11 3 3 12 13 13 18 13 13 19 1 1 16 17 17 20 18 18 19 2 2 2 37 37 38 3 3 3 40 40 41 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 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 21 21 21 22 22 22 22 22 22 21 22 9 28 28 6 10 23 10 23 23 7 11 11 8 12 12 9 24 25 24 25 25 8 26 27 26 27 27 13 29 30 29 30 30 14 31 31 15 32 32 16 17 17 11 15 15 12 14 14 18 33 33 19 34 34 16 20 20 20 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 117.0176 117.0426 111.8324 108.6987 108.5384 113.7774 110.2759 105.7644 111.5376 106.1645 108.9763 120.7894 120.0261 119.1791 120.5112 119.7434 119.6741 112.5262 108.1023 109.9367 109.5937 108.8289 107.7397 110.9447 108.9078 111.1004 109.1968 110.5802 105.9585 111.3847 110.7741 112.6688 107.7517 110.146 103.7534 120.6226 119.8882 119.4891 120.4399 119.8766 119.6832 119.61 119.6356 120.7543 119.4688 120.5157 120.0152 119.4301 120.5731 119.9957 119.6243 121.0316 119.3439 119.6184 121.1115 119.2694 120.0014 120.0018 119.9968 120.0047 120.0029 119.9923 120.0014 119.9796 120.019 110.6237 110.5011 108.2596 110.093 108.644 108.6557 110.6156 110.5043 108.249 110.1009 108.6444 108.6629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 21 21 14 14 14 22 22 15 15 15 9 9 9 28 28 28 5 5 5 28 28 28 4 4 10 10 23 23 4 4 4 6 6 6 23 23 23 5 5 11 11 5 5 7 7 6 6 6 12 12 12 6 6 8 8 7 7 7 24 24 24 25 25 25 5 5 29 29 30 30 6 6 31 31 7 7 32 32 10 10 17 17 10 10 16 16 2 2 11 11 13 13 33 33 13 13 34 34 1 1 16 16 17 17 35 35 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 21 21 21 15 15 22 22 22 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 15 37 38 39 12 14 40 41 42 6 10 23 6 10 23 8 26 27 8 26 27 7 11 7 11 7 11 13 29 30 13 29 30 13 29 30 8 12 8 12 14 31 14 31 9 24 25 9 24 25 15 32 15 32 4 26 27 4 26 27 4 26 27 16 17 16 17 16 17 2 15 2 15 3 14 3 14 18 33 18 33 19 34 19 34 3 12 3 12 1 20 1 20 20 35 20 35 19 36 19 36 18 36 18 36 90.1535 -90.0073 60.8004 -61.3815 179.7381 89.614 -90.0059 60.5999 -61.5886 179.5268 46.4096 -79.7778 162.5445 -73.4044 160.4082 42.7305 -63.2851 176.4988 60.1597 56.623 -63.5931 -179.9322 -16.4946 164.3601 109.0259 -70.1194 -132.395 48.4597 -75.0725 165.0101 49.2881 157.4907 37.5732 -78.1488 40.6053 -79.3121 164.9659 3.3415 -179.7403 -177.5061 -0.5879 179.2756 -0.8548 0.1166 179.9861 -18.9008 102.2659 -140.3749 164.1789 -74.6543 42.7048 0.7883 -179.0382 177.7325 -2.094 48.2418 168.2859 -75.5011 -72.0688 47.9753 164.1882 170.3447 -69.6111 46.6018 -89.9984 89.9854 31.6909 -148.3253 144.2317 -35.7845 -179.9959 0.1641 0.134 -179.706 179.8697 -0.5082 -0.3035 179.3186 179.9936 0.1388 0.01 -179.8448 -179.9994 0.3205 -0.0157 -179.6959 -0.1904 -179.8081 179.6479 0.0302 179.9659 -0.0054 -0.1768 179.8519 0.0169 -179.9202 179.703 -0.2341 -179.9646 0.0006 0.0067 179.9719 -0.0124 -179.9776 179.9247 -0.0405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 12666 LenP2D= 40036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.85D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00340 0.00468 0.00574 0.00779 0.01132 0.01328 0.01344 0.01503 0.01589 0.01643 0.02096 0.02115 0.02123 0.02137 0.02157 0.02157 0.02158 0.02162 0.02174 0.02192 0.02198 0.02209 0.02306 0.02522 0.02826 0.03353 0.03561 0.04212 0.04291 0.05020 0.05371 0.05479 0.05525 0.06060 0.06269 0.08300 0.09247 0.09312 0.09490 0.10108 0.10202 0.10239 0.10777 0.10810 0.12343 0.13163 0.15097 0.15760 0.15895 0.15942 0.15985 0.15995 0.16000 0.16002 0.16023 0.16079 0.16250 0.16341 0.16594 0.17462 0.19696 0.20253 0.21989 0.22072 0.23313 0.23492 0.23658 0.24128 0.24230 0.24958 0.25005 0.25037 0.25562 0.27540 0.28261 0.28733 0.30030 0.30210 0.30885 0.32434 0.33142 0.33781 0.33864 0.33975 0.34005 0.34084 0.34155 0.34218 0.34290 0.34302 0.34401 0.34421 0.34495 0.34682 0.34735 0.35059 0.35079 0.35253 0.35265 0.35376 0.35424 0.38484 0.41096 0.41654 0.42066 0.42351 0.42939 0.43800 0.44487 0.45955 0.46156 0.46331 0.46509 0.47224 0.48058 0.48366 0.50544 0.53091 0.55116 RFO step: Lambda=-2.82056064D-07. 1 2 0.00141237 0.00000089 0.00000093 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.67300 2.67696 2.80139 2.67620 2.80075 2.80781 2.79892 1.94318 2.91344 2.96895 2.09297 2.69007 2.67773 2.88405 2.67818 2.92381 2.09830 2.09325 2.08812 2.09140 2.87425 2.08712 2.09213 2.65908 2.07231 2.65936 2.07158 2.68158 2.68650 2.69389 2.65434 2.06983 2.66929 2.06686 2.65237 2.67373 2.07018 2.06699 2.08804 2.09127 2.08003 2.08791 2.09130 2.08005 1.99597 1.99786 1.98635 1.94976 1.95013 1.97894 1.92678 1.86754 1.93549 1.88607 1.86361 2.12259 2.08324 2.07735 2.11481 2.07779 2.09001 1.94492 1.90781 1.92164 1.90233 1.92843 1.85641 1.96370 1.89678 1.88956 1.93092 1.91297 1.86692 1.98751 1.89225 1.88090 1.91180 1.92825 1.85829 2.12504 2.10812 2.05002 2.12449 2.10268 2.05595 2.09244 2.11936 2.07138 2.06955 2.13223 2.08048 2.06849 2.13334 2.08059 2.07811 2.11782 2.08724 2.10772 2.06509 2.11001 2.06305 2.06798 2.15215 2.10953 2.09217 2.08148 2.04748 2.10090 2.13481 1.93641 1.92021 1.84048 1.91654 1.93093 1.91812 1.93733 1.92024 1.84015 1.91627 1.93053 1.91818 2.05349 -1.13470 1.00146 -1.12288 3.09275 2.04802 -1.13601 1.00852 -1.11612 3.09962 0.72127 -1.46258 2.79898 -1.50733 2.59202 0.57039 -1.05802 3.08064 1.05877 1.17039 -0.97414 -2.99602 -0.20880 2.93623 1.97035 -1.16781 -2.27584 0.86919 -1.28300 2.86739 0.86256 2.79185 0.65905 -1.34577 0.74108 -1.39171 2.88664 0.02215 3.12718 -3.12287 -0.01784 -3.13797 0.00093 0.00697 -3.13732 -0.31822 1.78554 -2.46440 2.86018 -1.31924 0.71400 0.00032 -3.12790 3.10588 -0.02234 0.81927 2.94452 -1.28409 -1.28771 0.83755 2.89212 2.96156 -1.19637 0.85820 -1.98652 1.15011 0.13547 -3.01108 2.17720 -0.96936 3.11780 0.02139 -0.02119 -3.11760 3.12851 0.02805 -0.02611 -3.12657 3.13431 -0.01127 -0.00246 3.13514 -3.13359 -0.02090 0.00310 3.11579 0.05117 -3.13315 -3.13730 -0.03844 3.13969 0.00206 0.00201 -3.13561 -0.00327 3.14157 -3.11520 0.02963 -3.13973 -0.00063 -0.00212 3.13698 0.00267 -3.13637 3.14104 0.00199 0.00002 -0.00001 -0.00014 0.00010 -0.00011 -0.00008 -0.00004 -0.00002 0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00005 0.00001 0.00002 0.00001 -0.00002 -0.00006 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00006 -0.00004 0.00006 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00002 -0.00011 0.00011 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00003 -0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00001 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0.00129 0.00125 0.00126 0.00002 -0.00009 -0.00010 0.00058 0.00046 0.00045 -0.00002 -0.00002 -0.00007 -0.00052 -0.00053 -0.00057 0.00001 0.00017 0.00028 0.00044 -0.00001 0.00015 0.00109 0.00121 0.00132 0.00089 0.00101 0.00112 0.00121 0.00133 0.00145 -0.00006 0.00000 -0.00022 -0.00015 0.00001 -0.00002 0.00016 0.00013 0.00004 0.00004 0.00002 -0.00002 -0.00002 -0.00004 0.00014 -0.00011 0.00020 -0.00005 0.00005 0.00012 0.00009 0.00004 0.00011 0.00009 0.00010 0.00017 0.00015 -0.00084 -0.00056 -0.00082 -0.00054 -0.00088 -0.00060 -0.00019 -0.00015 -0.00016 -0.00012 -0.00024 -0.00012 0.00001 0.00012 0.00033 0.00066 0.00006 0.00039 -0.00056 -0.00048 -0.00029 -0.00020 0.00028 0.00017 0.00024 0.00013 0.00011 0.00023 -0.00022 -0.00010 0.00025 0.00028 0.00016 0.00019 -0.00016 -0.00017 -0.00028 -0.00029 0.00003 0.00005 0.00000 0.00001 -0.00005 -0.00007 -0.00044 0.00017 -0.00038 -0.00018 -0.00014 -0.00004 0.00013 0.00001 -0.00002 0.00004 -0.00010 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00001 -0.00004 0.00006 0.00002 -0.00002 0.00002 -0.00006 0.00009 0.00003 0.00004 0.00004 -0.00003 -0.00014 -0.00001 0.00002 0.00001 0.00001 0.00007 0.00007 -0.00002 0.00007 0.00008 -0.00001 0.00015 -0.00006 -0.00017 -0.00005 -0.00008 0.00011 -0.00012 0.00023 -0.00002 -0.00019 -0.00001 -0.00008 0.00006 0.00002 -0.00004 -0.00007 0.00011 -0.00006 0.00005 0.00007 -0.00009 0.00006 -0.00002 0.00000 0.00013 -0.00005 -0.00008 -0.00010 0.00011 -0.00004 0.00015 -0.00029 -0.00031 0.00048 0.00001 0.00006 0.00018 -0.00024 0.00005 0.00010 -0.00016 -0.00040 0.00043 -0.00003 -0.00001 0.00009 -0.00009 -0.00002 0.00001 0.00002 0.00018 -0.00021 0.00003 -0.00013 0.00022 -0.00010 0.00000 0.00016 -0.00016 0.00014 -0.00002 -0.00013 0.00000 -0.00006 0.00005 0.00020 0.00020 0.00006 -0.00029 -0.00009 -0.00007 0.00022 0.00022 0.00006 -0.00030 -0.00008 -0.00010 0.00044 0.00025 -0.00014 -0.00004 -0.00010 -0.00018 -0.00002 0.00056 0.00064 0.00061 0.00001 0.00005 0.00000 0.00030 0.00034 0.00029 -0.00030 -0.00028 -0.00045 -0.00057 -0.00056 -0.00073 0.00031 0.00001 0.00021 -0.00008 0.00008 -0.00022 0.00138 0.00170 0.00176 0.00135 0.00166 0.00172 0.00159 0.00190 0.00196 -0.00041 -0.00043 -0.00011 -0.00013 0.00054 0.00020 0.00025 -0.00008 0.00014 0.00001 0.00006 0.00016 0.00003 0.00008 -0.00007 0.00003 -0.00009 0.00001 0.00027 0.00039 0.00040 0.00032 0.00043 0.00045 0.00036 0.00047 0.00049 0.00068 0.00080 0.00061 0.00074 0.00073 0.00085 -0.00034 -0.00017 -0.00002 0.00015 0.00031 0.00015 0.00021 0.00005 0.00057 0.00075 0.00045 0.00063 -0.00065 -0.00104 -0.00053 -0.00091 -0.00001 0.00015 -0.00019 -0.00003 0.00007 0.00002 -0.00011 -0.00015 0.00014 0.00030 0.00052 0.00068 -0.00046 -0.00033 -0.00041 -0.00028 0.00033 0.00019 0.00017 0.00003 2.67294 2.67690 2.80095 2.67637 2.80037 2.80763 2.79878 1.94314 2.91357 2.96897 2.09295 2.69012 2.67763 2.88404 2.67815 2.92386 2.09830 2.09325 2.08813 2.09142 2.87419 2.08712 2.09209 2.65914 2.07234 2.65934 2.07161 2.68151 2.68659 2.69392 2.65438 2.06988 2.66926 2.06671 2.65235 2.67375 2.07020 2.06700 2.08811 2.09134 2.08001 2.08798 2.09138 2.08004 1.99612 1.99780 1.98618 1.94971 1.95006 1.97905 1.92665 1.86777 1.93547 1.88588 1.86359 2.12251 2.08330 2.07737 2.11476 2.07773 2.09012 1.94486 1.90786 1.92171 1.90224 1.92849 1.85639 1.96371 1.89692 1.88951 1.93083 1.91287 1.86703 1.98748 1.89240 1.88060 1.91149 1.92873 1.85830 2.12511 2.10829 2.04978 2.12454 2.10278 2.05579 2.09204 2.11979 2.07135 2.06954 2.13232 2.08039 2.06847 2.13334 2.08061 2.07829 2.11762 2.08727 2.10759 2.06531 2.10991 2.06305 2.06814 2.15199 2.10967 2.09215 2.08136 2.04748 2.10084 2.13486 1.93661 1.92041 1.84054 1.91625 1.93084 1.91805 1.93755 1.92045 1.84021 1.91597 1.93045 1.91808 2.05393 -1.13445 1.00132 -1.12292 3.09265 2.04785 -1.13603 1.00908 -1.11547 3.10024 0.72127 -1.46253 2.79898 -1.50703 2.59236 0.57068 -1.05831 3.08036 1.05831 1.16981 -0.97470 -2.99675 -0.20849 2.93624 1.97056 -1.16789 -2.27576 0.86897 -1.28162 2.86908 0.86431 2.79320 0.66072 -1.34405 0.74267 -1.38981 2.88860 0.02174 3.12675 -3.12299 -0.01797 -3.13744 0.00113 0.00722 -3.13740 -0.31808 1.78555 -2.46435 2.86034 -1.31920 0.71408 0.00025 -3.12787 3.10579 -0.02233 0.81954 2.94491 -1.28369 -1.28739 0.83798 2.89257 2.96193 -1.19589 0.85870 -1.98585 1.15091 0.13608 -3.01035 2.17792 -0.96851 3.11745 0.02122 -0.02121 -3.11744 3.12882 0.02820 -0.02590 -3.12651 3.13488 -0.01052 -0.00201 3.13577 -3.13424 -0.02194 0.00257 3.11488 0.05116 -3.13300 -3.13750 -0.03847 3.13976 0.00209 0.00191 -3.13577 -0.00313 -3.14132 -3.11468 0.03032 -3.14020 -0.00096 -0.00253 3.13670 0.00300 -3.13618 3.14121 0.00202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000024 0.006294 0.001412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.978211e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 16 16 17 17 18 19 19 20 21 21 21 22 22 22 18 14 21 15 22 5 9 28 6 10 23 7 11 8 12 9 24 25 26 27 13 29 30 14 31 15 32 16 17 15 18 33 19 34 20 20 35 36 37 38 39 40 41 42 1.4145 1.4166 1.4824 1.4162 1.4821 1.4858 1.4811 1.0283 1.5417 1.5711 1.1076 1.4235 1.417 1.5262 1.4172 1.5472 1.1104 1.1077 1.105 1.1067 1.521 1.1045 1.1071 1.4071 1.0966 1.4073 1.0962 1.419 1.4216 1.4255 1.4046 1.0953 1.4125 1.0937 1.4036 1.4149 1.0955 1.0938 1.1049 1.1067 1.1007 1.1049 1.1067 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 14 15 5 5 9 4 4 4 6 6 10 5 5 7 6 6 8 7 7 7 9 9 24 4 4 4 8 8 26 5 5 5 13 13 29 6 6 14 7 7 15 10 10 16 2 2 11 3 3 12 13 13 18 13 13 19 1 1 16 17 17 20 18 18 19 2 2 2 37 37 38 3 3 3 40 40 41 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 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 21 21 21 22 22 22 22 22 22 21 22 9 28 28 6 10 23 10 23 23 7 11 11 8 12 12 9 24 25 24 25 25 8 26 27 26 27 27 13 29 30 29 30 30 14 31 31 15 32 32 16 17 17 11 15 15 12 14 14 18 33 33 19 34 34 16 20 20 20 35 35 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 114.3607 114.469 113.8095 111.713 111.7344 113.3849 110.3962 107.0019 110.8956 108.0638 106.7767 121.6155 119.361 119.0232 121.1695 119.0488 119.7487 111.4358 109.3093 110.1018 108.9957 110.4908 106.3644 112.5119 108.6777 108.2638 110.6335 109.6052 106.9666 113.8761 108.4181 107.7675 109.5382 110.4804 106.4721 121.7561 120.7862 117.4576 121.724 120.4747 117.7971 119.8878 121.4304 118.6812 118.5764 122.1679 119.2027 118.5157 122.2312 119.2091 119.0669 121.3424 119.5903 120.7632 118.3212 120.8945 118.2039 118.4866 123.3091 120.8673 119.8724 119.2601 117.3119 120.3725 122.3155 110.948 110.0198 105.452 109.8094 110.6343 109.9003 111.0008 110.0215 105.4328 109.7941 110.6113 109.9034 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 21 21 14 14 14 22 22 15 15 15 9 9 9 28 28 28 5 5 5 28 28 28 4 4 10 10 23 23 4 4 4 6 6 6 23 23 23 5 5 11 11 5 5 7 7 6 6 6 12 12 12 6 6 8 8 7 7 7 24 24 24 25 25 25 5 5 29 29 30 30 6 6 31 31 7 7 32 32 10 10 17 17 10 10 16 16 2 2 11 11 13 13 33 33 13 13 34 34 1 1 16 16 17 17 35 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 21 21 21 15 15 22 22 22 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 15 37 38 39 12 14 40 41 42 6 10 23 6 10 23 8 26 27 8 26 27 7 11 7 11 7 11 13 29 30 13 29 30 13 29 30 8 12 8 12 14 31 14 31 9 24 25 9 24 25 15 32 15 32 4 26 27 4 26 27 4 26 27 16 17 16 17 16 17 2 15 2 15 3 14 3 14 18 33 18 33 19 34 19 34 3 12 3 12 1 20 1 20 20 35 20 35 19 36 19 36 18 36 18 117.6564 -65.0135 57.3794 -64.336 177.2018 117.3432 -65.0887 57.7837 -63.9487 177.5954 41.3255 -83.7994 160.3698 -86.3635 148.5116 32.6809 -60.6198 176.5078 60.6628 67.0581 -55.8142 -171.6593 -11.9635 168.2335 112.8926 -66.9104 -130.396 49.801 -73.5105 164.2892 49.4209 159.9614 37.7611 -77.1072 42.461 -79.7393 165.3924 1.2689 179.1742 -178.9274 -1.0222 -179.7927 0.0531 0.3991 -179.755 -18.2329 102.304 -141.2 163.8764 -75.5868 40.9093 0.0182 -179.2156 177.9538 -1.28 46.9407 168.7088 -73.5729 -73.7801 47.988 165.7062 169.685 -68.5469 49.1714 -113.8193 65.8965 7.7619 -172.5222 124.7442 -55.54 178.6366 1.2256 -1.2142 -178.6252 179.2506 1.6073 -1.4959 -179.1392 179.5825 -0.646 -0.1411 179.6304 -179.5413 -1.1976 0.1779 178.5216 2.9318 -179.5164 -179.7542 -2.2024 179.8908 0.1183 0.1152 -179.6573 -0.1872 -180.0012 -178.488 1.6979 -179.8935 -0.0363 -0.1215 179.7357 0.1532 -179.701 179.9683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1965031999998 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0.25137 1.9830 2.4918 -0.2231 3.1924 -130.1592 -121.7238 -128.4326 -5.2772 5.5533 4.5748 -3.3873 5.0481 -1.6608 -5.2772 5.5533 4.5748 12.1197 8.3122 9.3048 29.9167 44.5085 28.0656 2.1289 0.4629 -19.0880 13.5758 -8390.8043 -2250.4638 -378.6993 -182.4733 199.4823 -44.5244 42.4043 -29.4524 -4.9228 -1962.1275 -1633.9857 -439.5402 32.1183 -23.6776 4.4702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1965031999998 AuxInfo=1/0/N:22,21,19,17,20,8,9,16,10,12,11,13,7,18,6,5,15,14,1,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:42FOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s2s11;s3s12s14;s13;s13;s1s16;s17;s18s19;s2;s3;s5;s8;s8;s9;s9;s4;s10;s10;s11;s12;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.477694 0.000000 10.678101 2.935685 0.000000 6.721437 6.233748 6.550785 0.000000 5.951832 4.978856 5.805761 1.485827 0.000000 7.059668 3.742708 4.264206 2.530418 1.541725 0.000000 8.382472 4.264372 3.741989 2.894116 2.589270 1.423525 0.000000 8.878712 5.790167 4.970139 2.518414 3.021776 2.569928 1.526174 0.000000 7.876136 6.530704 6.243949 1.481123 2.485606 2.867980 2.539490 1.547215 0.000000 4.963911 5.401673 6.534966 2.510609 1.571103 2.563809 3.622315 4.048944 3.239974 0.000000 6.995398 2.427684 3.756126 3.830184 2.554811 1.416993 2.447767 3.858915 4.275383 3.174925 0.000000 9.442911 3.756224 2.426701 4.305548 3.877796 2.448296 1.417234 2.546420 3.847609 4.797566 2.799229 0.000000 3.716988 6.576020 7.975459 3.176321 2.591566 3.906656 5.012676 5.262306 4.181071 1.520987 4.425131 6.247904 0.000000 8.236521 1.416588 2.488213 4.989679 3.865336 2.467113 2.848633 4.374418 5.165614 4.473646 1.407124 2.443478 5.788567 0.000000 9.401826 2.487806 1.416185 5.181791 4.390066 2.848812 2.467071 3.853967 4.993208 5.163703 2.443268 1.407275 6.593320 1.425545 0.000000 2.419030 6.721928 8.564845 4.472290 3.634257 4.760530 6.025920 6.497523 5.538586 2.545200 4.897352 7.133479 1.419029 6.211101 7.234759 0.000000 4.198254 7.797635 8.940680 3.174029 3.242193 4.728586 5.624196 5.498682 4.155030 2.567013 5.513764 6.977037 1.421636 6.887866 7.536295 2.443579 0.000000 1.414489 8.019104 9.935690 5.425492 4.809276 6.058112 7.305986 7.653362 6.561062 3.828835 6.230865 8.466117 2.433783 7.557809 8.597007 1.404616 2.783799 0.000000 3.700091 8.939731 10.269604 4.453029 4.543998 6.049880 6.998920 6.854558 5.479730 3.864650 6.734106 8.351065 2.463845 8.128820 8.862247 2.825347 1.412528 2.407127 0.000000 2.421698 9.059963 10.743828 5.464176 5.222867 6.645374 7.766940 7.851253 6.583015 4.386527 7.066306 9.042435 2.865597 8.446863 9.359868 2.471490 2.459232 1.403572 1.414874 0.000000 9.116906 1.482431 3.121999 7.216358 5.963455 4.712468 5.084484 6.574631 7.331351 6.110294 3.492271 4.406541 7.329729 2.436541 3.109768 7.414504 8.612464 8.734386 9.769550 9.845584 0.000000 11.267970 3.125040 1.482096 7.355832 6.577427 5.082158 4.708334 5.939845 7.231061 7.452458 4.407891 3.490195 8.800409 3.112820 2.437404 9.289366 9.777584 10.610422 11.046275 11.449597 3.518413 0.000000 5.530083 5.040479 6.226968 2.096838 1.107552 2.159287 3.340200 3.861377 3.384992 2.167846 2.758843 4.510779 2.676739 4.111413 4.832020 3.438252 3.327721 4.483112 4.418690 4.931644 6.185391 6.782820 0.000000 9.456042 6.227252 5.262469 2.881167 3.567076 3.169100 2.163989 1.110372 2.178347 4.826884 4.392996 2.951676 5.913344 4.841758 4.242787 7.140944 6.030922 8.225132 7.311985 8.343563 7.147374 6.018845 4.178220 0.000000 9.679917 6.264746 5.020831 3.464486 3.962854 3.395503 2.172155 1.107703 2.195626 4.755715 4.564923 2.733882 6.021275 4.865143 4.110311 7.271224 6.241957 8.448927 7.609991 8.640550 6.849934 6.128535 4.886443 1.775669 0.000000 8.481093 7.590458 7.136052 2.112570 3.422375 3.928360 3.491493 2.195402 1.104985 4.132747 5.343996 4.710887 4.834050 6.212609 5.946633 6.236842 4.493330 7.112214 5.687032 6.925919 8.407455 8.092853 4.189750 2.449342 2.600728 0.000000 7.626332 6.607332 6.405599 2.108550 2.728853 3.111996 2.898191 2.183533 1.106724 2.924660 4.405497 4.116791 3.922540 5.289303 5.176319 5.267818 3.982248 6.325606 5.337724 6.401013 7.222418 7.539977 3.769878 3.083663 2.463365 1.777513 0.000000 7.145411 6.532264 6.793852 1.028284 2.096553 2.980764 3.254860 2.813278 2.092619 3.362576 4.207973 4.583794 3.848102 5.311607 5.461850 5.043895 3.715075 5.880580 4.825463 5.833315 7.651578 7.431794 2.264439 2.768851 3.841512 2.407104 2.980261 0.000000 4.899507 4.657767 6.115349 3.433731 2.187386 2.624265 3.805898 4.576372 4.062456 1.104454 2.726053 4.737859 2.157968 3.929784 4.813326 2.608862 3.461844 4.008690 4.619788 4.863331 5.244969 7.015122 2.615932 5.398254 5.219556 5.049014 3.695996 4.224862 0.000000 5.667071 5.891991 6.633075 2.651422 2.180736 2.924765 3.610469 3.787265 2.876854 1.107107 3.724435 4.772592 2.171965 4.860563 5.316040 3.299134 2.853802 4.488402 4.197650 4.891136 6.430178 7.713982 3.060477 4.707166 4.280371 3.716588 2.219730 3.652230 1.771700 0.000000 6.140956 2.604599 4.629737 4.204372 2.763541 2.191148 3.450428 4.756579 4.915897 3.079152 1.096620 3.895472 4.061435 2.146061 3.423384 4.236825 5.278925 5.524619 6.362264 6.489947 3.664417 5.129094 2.656123 5.280915 5.523961 5.969902 4.990585 4.575621 2.440172 3.857432 0.000000 10.459517 4.632774 2.609233 4.952060 4.772553 3.448420 2.187726 2.756943 4.233297 5.701906 3.895214 1.096235 7.150897 3.425699 2.149653 8.116468 7.771130 9.436285 9.159321 9.940206 5.132825 3.663879 5.452552 2.995960 2.579073 4.922120 4.524397 5.174510 5.718882 5.542571 4.991216 0.000000 2.630469 6.030730 8.110646 4.968289 3.859063 4.680783 6.013078 6.720705 5.969547 2.773302 4.507732 6.957554 2.197786 5.710163 6.854421 1.095310 3.449428 2.166112 3.920154 3.448991 6.629589 8.793625 3.654647 7.407464 7.468326 6.795172 5.669735 5.559511 2.376271 3.578555 3.708456 7.987891 0.000000 5.291651 7.958704 8.743639 2.565685 3.105813 4.556856 5.207558 4.813741 3.357521 2.754205 5.576146 6.604991 2.166246 6.898781 7.349442 3.427225 1.093733 3.877241 2.185864 3.453228 8.791037 9.630108 3.403541 5.301662 5.506050 3.522425 3.249376 3.116158 3.811682 2.763909 5.552564 7.287397 4.348217 0.000000 4.587949 9.881600 11.051902 4.901263 5.272414 6.801584 7.625003 7.284851 5.832725 4.741815 7.608765 9.015781 3.453475 8.999648 9.640352 3.920832 2.176415 3.403379 1.095494 2.171903 10.741922 11.836701 5.175605 7.658879 8.005727 5.834521 5.746497 5.168242 5.590203 4.949063 7.313380 9.752000 5.015633 2.519929 0.000000 2.648263 10.052548 11.809583 6.470131 6.284632 7.715701 8.840482 8.892910 7.596212 5.479913 8.110231 10.121202 3.959094 9.487993 10.427639 3.453384 3.462356 2.172307 2.202933 1.093806 10.840807 12.482021 5.934736 9.346763 9.686044 7.869054 7.430412 6.771362 5.929985 5.967403 7.491047 11.018508 4.334510 4.375514 2.535245 0.000000 10.025152 2.142368 2.427766 7.495542 6.380873 4.993974 5.055138 6.476931 7.407518 6.624867 3.966087 4.123039 7.956102 2.711976 2.839862 8.190604 9.171025 9.548548 10.401974 10.593925 1.104943 2.963845 6.723644 7.025810 6.598246 8.442612 7.304025 7.925390 5.851110 6.806611 4.390422 4.645893 7.476332 9.233625 11.330712 11.620159 0.000000 8.497064 2.132027 3.781203 7.006784 5.717833 4.614416 5.098640 6.531750 7.108220 5.590453 3.469860 4.624188 6.776830 2.750485 3.524570 6.811103 8.095421 8.132475 9.231984 9.269915 1.106652 4.455004 6.028601 7.244832 6.776386 8.200872 6.846017 7.569049 4.646315 5.837193 3.533274 5.401711 5.996131 8.324775 10.224671 10.261103 1.809521 0.000000 9.477941 2.068483 3.920804 8.130765 6.822402 5.639554 6.096659 7.604915 8.344026 6.944051 4.328428 5.415810 8.057340 3.330969 4.066706 7.985992 9.381983 9.241936 10.466109 10.423659 1.100702 3.975456 6.920505 8.128479 7.919436 9.424061 8.257855 8.520827 6.024374 7.348496 4.310893 6.126124 7.118339 9.640955 11.469195 11.374488 1.813735 1.807060 0.000000 10.711015 2.434415 2.142681 7.430247 6.482930 5.059268 4.996035 6.360409 7.507718 7.287769 4.130787 3.969371 8.547049 2.848327 2.717040 8.880252 9.609260 10.166672 10.811880 11.087763 2.964512 1.104876 6.550000 6.482755 6.690159 8.433612 7.800020 7.506446 6.749040 7.681682 4.647123 4.394086 8.302060 9.581583 11.657199 12.089712 2.710115 3.999074 3.222977 0.000000 11.482365 3.779648 2.131768 7.138087 6.520037 5.088884 4.603696 5.680914 7.027752 7.588702 4.619716 3.464598 8.896642 3.523096 2.748825 9.473947 9.758679 10.755438 11.015450 11.496127 4.452154 1.106669 6.666859 5.559562 5.929021 7.797811 7.488064 7.072308 7.292049 7.876704 5.391336 3.528254 9.078922 9.538417 11.739686 12.517143 3.996089 5.350640 4.930471 1.809310 0.000000 12.248033 3.927953 2.067953 8.368003 7.611229 6.094951 5.634548 6.800927 8.145238 8.426847 5.418608 4.324254 9.804318 4.071307 3.331261 10.280673 10.798060 11.616970 12.082391 12.481749 3.980672 1.100717 7.859151 6.885063 6.860862 8.983929 8.407115 8.466857 7.952634 8.626590 6.125145 4.307882 9.747658 10.638039 12.877637 13.519613 3.228782 4.937677 4.296492 1.813441 1.807120 0.000000 0.5020181 0.1287872 0.1054156 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= 251 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 12533 LenP2D= 39505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.22D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1001.28152591609 -1001.37466998972 -0.093144073639 -1001.56813026928 -0.193460279553 -1001.58706752064 -0.018937251363 -1001.61452007496 -0.027452554321 -1001.61586273707 -0.001342662109 -1001.61590521817 -0.000042481104 -1001.61592864990 -0.000023431723 -1001.61581677312 0.000111876773 -1001.61582407355 -0.000007300427 -1001.61582237635 0.000001697199 -1001.61582461999 -0.000002243641 -1001.61582465018 -0.000000030187 -1001.61582465074 -0.000000000559 -1001.61582465085 -0.000000000111 -1001.61582465083 0.000000000017 -1001.61582465 16 9.982196329808e+02 -5.841883975799e+03 2.090678354562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.80166981e-01 9.80364485e-01 -8.77812155e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015337386 -0.046871582 0.016560379 0.014827329 -0.026273547 0.028649482 0.025555227 -0.009299532 -0.030932434 -0.007533253 -0.002359453 -0.002297414 0.004074647 -0.000078328 0.006152458 0.000587049 -0.000824286 -0.002616698 0.000025943 0.004970298 -0.000068671 0.002530912 0.003209487 -0.007612642 0.002427261 0.010486501 0.002179587 -0.004632273 -0.012984435 -0.007984719 -0.007328253 0.004648583 -0.000868104 -0.003757120 0.004899144 0.000857135 0.016697524 0.007250477 -0.009446877 -0.019499550 0.003671525 -0.002672157 -0.005248863 0.017991848 0.004644779 -0.001045139 -0.016449674 0.005808713 -0.009029926 0.013403284 -0.003271938 0.013884643 0.043192291 -0.014393672 -0.004012446 0.005677012 -0.000438103 -0.017599916 -0.004695428 0.004947721 0.002927878 -0.007890449 -0.013123942 0.008950458 -0.002683217 0.012195842 -0.005694883 -0.005297971 0.001675415 0.001412683 0.006052377 0.005804481 0.006315125 0.004772100 -0.002879440 -0.003331913 0.006042256 0.001199843 -0.002459864 -0.004562925 -0.004854829 -0.002828964 0.003293586 0.010103392 0.006029789 -0.004241023 0.002246969 0.002611639 0.008199050 0.000002232 -0.002187995 -0.006054068 0.001121265 0.005018066 0.003088641 -0.001480613 0.004636024 -0.005296010 -0.000063983 0.004524225 0.003716832 -0.000928221 -0.005076586 0.003734387 -0.000146648 -0.005997345 -0.002871593 0.001892782 0.004267809 0.003531606 -0.007313071 -0.008225854 -0.000608473 -0.006137245 0.001857087 -0.004244572 0.003574950 -0.002372167 -0.005119601 0.007211740 -0.000113224 0.007907409 0.006662629 0.004151603 -0.001032530 -0.003960371 0.046871582 0.010170994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1001.63926246740 -1001.64138853401 -0.002126066602 -1001.64138793927 0.000000594738 -1001.64139724681 -0.000009307540 -1001.64152759347 -0.000130346659 -1001.64153231663 -0.000004723169 -1001.64153086639 0.000001450245 -1001.64153288750 -0.000002021108 -1001.64153290643 -0.000000018933 -1001.64153290699 -0.000000000558 -1001.64153290705 -0.000000000061 -1001.64153290707 -0.000000000016 -1001.64153291 12 9.966773242020e+02 -5.776459418545e+03 2.059016928518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. Fock matrices will be formed incrementally for 20 cycles. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.262516 -18.780991 -18.780649 -13.987903 -9.980726 -9.959331 -9.959007 -9.941112 -9.940675 -9.940168 -9.927085 -9.917908 -9.917176 -9.913302 -9.909867 -9.909105 -9.907973 -9.905509 -9.904700 -9.904077 -9.901539 -9.896259 -1.089334 -0.962674 -0.942945 -0.840419 -0.782383 -0.776843 -0.722615 -0.702758 -0.690005 -0.674593 -0.668856 -0.638318 -0.629003 -0.614537 -0.572406 -0.563261 -0.551796 -0.547062 -0.526338 -0.500187 -0.470939 -0.465937 -0.462159 -0.443287 -0.432630 -0.430817 -0.425716 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3.053297 2.745488 2.699777 2.684939 2.814933 2.923673 2.803814 2.963185 2.936810 3.027469 3.624132 5.411325 5.407518 6.426485 57.408690 57.404852 57.406983 57.392364 57.404729 57.402402 57.410520 57.407213 57.405889 57.403826 57.395951 57.393765 57.395599 57.387141 57.397284 57.398508 57.382541 57.387838 80.071954 105.842646 105.840061 135.435000 9.966773242020D+02 PT7627.700S Sun May 7 01:58:48 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 40 41 42 F O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.176978 -0.272413 -0.272820 -0.239758 -0.307702 0.357183 0.352312 -0.558596 -0.521249 -0.650338 -0.571346 -0.542538 0.583148 0.186477 0.191130 -0.603941 -0.389184 0.328946 -0.194291 -0.407173 -0.531377 -0.531572 0.265758 0.229581 0.222024 0.237158 0.223915 0.255971 0.236022 0.240666 0.260541 0.258963 0.255900 0.246323 0.231896 0.251024 0.235134 0.211689 0.231525 0.235250 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13098 0.86134 1.02489 0.91766 1.38275 1.13835 1.39536 0.48491 0.37103 0.51008 1.13234 0.85941 0.94069 0.91706 1.29582 1.02995 1.09836 0.42467 0.25464 0.34875 1.13234 0.85941 0.94063 0.91648 0.99794 1.32390 1.10281 0.22597 0.44769 0.35390 1.15935 0.83101 0.83209 0.75495 1.20235 0.89641 0.94598 0.48367 0.07636 0.11524 1.17437 0.81398 0.72517 0.66036 0.86902 0.80223 0.91364 0.07027 0.04125 0.21004 1.17437 0.81380 0.74838 0.44734 0.89728 0.90926 0.78127 -0.17017 -0.15573 0.19458 1.17438 0.81386 0.74872 0.44473 0.90980 0.89679 0.77813 -0.19950 -0.09717 0.19968 1.17425 0.81416 0.72160 0.65275 0.88325 0.87652 0.92036 0.10903 0.15307 0.23310 1.17431 0.81424 0.72748 0.64981 0.85283 0.89637 0.88313 0.10296 0.20761 0.18225 1.17427 0.81404 0.72150 0.71126 0.86371 0.92626 0.88307 0.09111 0.26481 0.15976 1.17433 0.81394 0.74524 0.57948 0.91057 0.93359 0.79014 0.20037 0.15638 0.25660 1.17434 0.81394 0.74601 0.58221 0.92745 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0.23221 0.51091 0.23308 0.51049 0.21137 0.51573 0.25733 0.51006 0.23681 0.50961 0.23662 0.51280 0.26579 0.51410 0.25642 0.50962 0.23639 0.51283 0.26601 0.51414 0.25669 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.217341 -0.301698 -0.301061 -0.297412 -0.280340 0.359626 0.330570 -0.538077 -0.490999 -0.609772 -0.560635 -0.535228 0.536791 0.188829 0.191558 -0.608296 -0.371830 0.347686 -0.193820 -0.397451 -0.530636 -0.530356 0.246798 0.222132 0.220227 0.230243 0.220294 0.263020 0.236615 0.231707 0.259664 0.255996 0.256011 0.278141 0.226937 0.253131 0.253771 0.221409 0.229483 0.253988 0.221163 0.229164 0.00000 1.11803344e+00 1.05449130e+00 1.26120999e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8418 2.6802 0.3206 3.9194 -130.3283 -122.0013 -129.3504 -14.0392 1.3285 5.1308 -3.1017 5.2254 -2.1237 -14.0392 1.3285 5.1308 61.9637 18.1323 14.4593 48.7620 24.7646 45.5001 3.5741 -1.5965 -10.1283 7.1059 -9052.6980 -2375.8752 -336.4371 -463.7525 102.5473 -78.3303 49.9781 0.4957 7.9366 -2082.2473 -1724.3034 -452.5451 42.0342 -45.2847 22.4682 0 -1001.6415329 7.85E-9 4.338E-5 -2.3060119,3.8849509,-1.578939,-10.4377905,0.9877097,3.8146257 C01[X(C18H20F1N1O2)] 1.1180334 1.0544913 0.126121 @ 0.000007421 -0.000020191 0.000003819 0.000042524 -0.000053650 -0.000112295 0.000162759 -0.000070257 0.000059653 -0.000011666 -0.000031686 -0.000022264 -0.000031316 0.000127142 0.000047258 0.000042704 -0.000068351 -0.000020280 0.000010048 0.000029534 0.000003981 0.000015416 -0.000009424 -0.000010548 -0.000035900 -0.000030907 0.000040009 -0.000053969 -0.000028112 -0.000072094 -0.000038906 0.000073927 -0.000021684 -0.000027214 -0.000023860 0.000008617 0.000035643 -0.000011024 0.000021134 0.000018894 -0.000059138 0.000007164 -0.000095135 0.000058982 0.000013364 0.000010725 0.000046166 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281.1965031999998 AuxInfo=1/0/N:22,21,19,17,20,8,9,16,10,12,11,13,7,18,6,5,15,14,1,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:42FOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s2s11;s3s12s14;s13;s13;s1s16;s17;s18s19;s2;s3;s5;s8;s8;s9;s9;s4;s10;s10;s11;s12;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000037371 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H20FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.1965031999998 0 1 AuxInfo=1/0/N:22,21,19,17,20,8,9,16,10,12,11,13,7,18,6,5,15,14,1,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:42FOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s2s11;s3s12s14;s13;s13;s1s16;s17;s18s19;s2;s3;s5;s8;s8;s9;s9;s4;s10;s10;s11;s12;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-844.inp" -scrdir="/scratch/" chk=000037371-Freq.chk nprocshared=4 mem=3GB #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 000037371 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 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000182 0.000046 0.017489 0.003433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.356290e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1719.1236080215 260 608 260 80 80 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1965031999998 AuxInfo=1/0/N:22,21,19,17,20,8,9,16,10,12,11,13,7,18,6,5,15,14,1,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:42FOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s2s11;s3s12s14;s13;s13;s1s16;s17;s18s19;s2;s3;s5;s8;s8;s9;s9;s4;s10;s10;s11;s12;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.477694 0.000000 10.678100 2.935685 0.000000 6.721437 6.233749 6.550785 0.000000 5.951832 4.978856 5.805761 1.485827 0.000000 7.059668 3.742707 4.264205 2.530419 1.541726 0.000000 8.382472 4.264372 3.741988 2.894117 2.589271 1.423525 0.000000 8.878712 5.790166 4.970138 2.518414 3.021775 2.569928 1.526174 0.000000 7.876136 6.530704 6.243948 1.481123 2.485606 2.867980 2.539489 1.547215 0.000000 4.963911 5.401674 6.534965 2.510609 1.571103 2.563810 3.622316 4.048943 3.239974 0.000000 6.995398 2.427684 3.756126 3.830184 2.554811 1.416992 2.447767 3.858914 4.275382 3.174925 0.000000 9.442912 3.756224 2.426701 4.305549 3.877796 2.448296 1.417234 2.546420 3.847609 4.797566 2.799229 0.000000 3.716988 6.576021 7.975458 3.176321 2.591566 3.906657 5.012677 5.262305 4.181070 1.520987 4.425131 6.247904 0.000000 8.236522 1.416588 2.488212 4.989680 3.865337 2.467113 2.848633 4.374418 5.165615 4.473647 1.407125 2.443479 5.788568 0.000000 9.401826 2.487805 1.416185 5.181792 4.390066 2.848812 2.467071 3.853967 4.993208 5.163703 2.443268 1.407275 6.593320 1.425545 0.000000 2.419030 6.721928 8.564845 4.472291 3.634257 4.760530 6.025921 6.497523 5.538585 2.545200 4.897352 7.133479 1.419030 6.211102 7.234758 0.000000 4.198254 7.797636 8.940680 3.174030 3.242193 4.728587 5.624197 5.498682 4.155030 2.567013 5.513764 6.977038 1.421636 6.887867 7.536296 2.443580 0.000000 1.414490 8.019104 9.935690 5.425492 4.809276 6.058112 7.305986 7.653361 6.561061 3.828835 6.230865 8.466117 2.433783 7.557810 8.597006 1.404616 2.783798 0.000000 3.700091 8.939731 10.269603 4.453029 4.543997 6.049880 6.998920 6.854557 5.479729 3.864649 6.734106 8.351065 2.463845 8.128820 8.862247 2.825348 1.412527 2.407128 0.000000 2.421698 9.059964 10.743827 5.464176 5.222867 6.645374 7.766940 7.851253 6.583015 4.386527 7.066306 9.042436 2.865597 8.446864 9.359867 2.471490 2.459232 1.403573 1.414875 0.000000 9.116906 1.482431 3.121999 7.216359 5.963456 4.712468 5.084484 6.574630 7.331350 6.110294 3.492271 4.406542 7.329730 2.436541 3.109768 7.414504 8.612465 8.734386 9.769550 9.845584 0.000000 11.267970 3.125040 1.482096 7.355833 6.577427 5.082158 4.708334 5.939844 7.231061 7.452459 4.407891 3.490195 8.800409 3.112820 2.437404 9.289365 9.777585 10.610422 11.046275 11.449597 3.518413 0.000000 5.530083 5.040479 6.226967 2.096839 1.107552 2.159288 3.340201 3.861377 3.384992 2.167847 2.758842 4.510779 2.676739 4.111413 4.832020 3.438252 3.327722 4.483112 4.418690 4.931644 6.185390 6.782820 0.000000 9.456042 6.227252 5.262469 2.881167 3.567076 3.169100 2.163988 1.110372 2.178347 4.826884 4.392996 2.951676 5.913343 4.841758 4.242787 7.140944 6.030922 8.225131 7.311984 8.343563 7.147374 6.018846 4.178220 0.000000 9.679917 6.264746 5.020830 3.464487 3.962854 3.395503 2.172155 1.107703 2.195626 4.755715 4.564923 2.733881 6.021275 4.865143 4.110311 7.271224 6.241958 8.448927 7.609991 8.640550 6.849934 6.128535 4.886444 1.775669 0.000000 8.481093 7.590458 7.136051 2.112569 3.422374 3.928360 3.491493 2.195402 1.104985 4.132747 5.343996 4.710887 4.834049 6.212609 5.946632 6.236842 4.493329 7.112213 5.687032 6.925919 8.407455 8.092853 4.189750 2.449341 2.600728 0.000000 7.626332 6.607331 6.405599 2.108551 2.728853 3.111996 2.898191 2.183533 1.106723 2.924660 4.405497 4.116791 3.922539 5.289304 5.176319 5.267818 3.982248 6.325605 5.337723 6.401013 7.222418 7.539977 3.769878 3.083663 2.463365 1.777513 0.000000 7.145411 6.532263 6.793852 1.028284 2.096552 2.980764 3.254861 2.813277 2.092619 3.362576 4.207972 4.583794 3.848101 5.311607 5.461850 5.043896 3.715075 5.880580 4.825463 5.833315 7.651577 7.431794 2.264439 2.768851 3.841512 2.407104 2.980261 0.000000 4.899508 4.657767 6.115349 3.433732 2.187386 2.624265 3.805899 4.576372 4.062456 1.104455 2.726052 4.737859 2.157969 3.929784 4.813325 2.608862 3.461845 4.008690 4.619788 4.863332 5.244969 7.015122 2.615932 5.398254 5.219556 5.049014 3.695996 4.224862 0.000000 5.667071 5.891992 6.633075 2.651423 2.180737 2.924765 3.610469 3.787265 2.876854 1.107107 3.724435 4.772592 2.171965 4.860563 5.316040 3.299134 2.853802 4.488402 4.197650 4.891136 6.430179 7.713982 3.060477 4.707166 4.280371 3.716587 2.219729 3.652230 1.771700 0.000000 6.140957 2.604599 4.629736 4.204372 2.763542 2.191148 3.450429 4.756578 4.915897 3.079153 1.096620 3.895472 4.061435 2.146061 3.423383 4.236826 5.278925 5.524619 6.362264 6.489947 3.664417 5.129093 2.656123 5.280915 5.523961 5.969902 4.990585 4.575621 2.440171 3.857432 0.000000 10.459517 4.632774 2.609233 4.952060 4.772553 3.448419 2.187725 2.756943 4.233297 5.701906 3.895214 1.096235 7.150896 3.425700 2.149654 8.116468 7.771130 9.436284 9.159321 9.940206 5.132825 3.663879 5.452552 2.995959 2.579073 4.922120 4.524397 5.174509 5.718882 5.542571 4.991215 0.000000 2.630469 6.030731 8.110645 4.968289 3.859063 4.680783 6.013078 6.720704 5.969546 2.773302 4.507731 6.957554 2.197786 5.710163 6.854420 1.095309 3.449429 2.166112 3.920155 3.448991 6.629590 8.793624 3.654646 7.407464 7.468326 6.795172 5.669734 5.559511 2.376271 3.578555 3.708456 7.987891 0.000000 5.291651 7.958704 8.743639 2.565684 3.105813 4.556857 5.207559 4.813741 3.357521 2.754205 5.576146 6.604991 2.166246 6.898782 7.349442 3.427226 1.093733 3.877241 2.185864 3.453228 8.791037 9.630108 3.403541 5.301662 5.506050 3.522425 3.249376 3.116158 3.811683 2.763910 5.552564 7.287396 4.348217 0.000000 4.587949 9.881600 11.051902 4.901263 5.272414 6.801585 7.625003 7.284851 5.832725 4.741815 7.608764 9.015781 3.453475 8.999648 9.640352 3.920832 2.176415 3.403379 1.095494 2.171903 10.741922 11.836701 5.175606 7.658879 8.005728 5.834521 5.746497 5.168242 5.590204 4.949063 7.313380 9.752000 5.015633 2.519928 0.000000 2.648262 10.052548 11.809583 6.470131 6.284632 7.715702 8.840483 8.892910 7.596212 5.479913 8.110231 10.121202 3.959094 9.487993 10.427639 3.453384 3.462356 2.172307 2.202933 1.093806 10.840807 12.482021 5.934736 9.346763 9.686044 7.869054 7.430412 6.771362 5.929985 5.967403 7.491048 11.018508 4.334510 4.375515 2.535246 0.000000 10.025152 2.142367 2.427766 7.495543 6.380873 4.993973 5.055138 6.476931 7.407517 6.624867 3.966088 4.123039 7.956102 2.711975 2.839861 8.190604 9.171025 9.548548 10.401973 10.593925 1.104943 2.963844 6.723643 7.025810 6.598246 8.442611 7.304025 7.925390 5.851110 6.806611 4.390422 4.645893 7.476331 9.233625 11.330712 11.620159 0.000000 8.497065 2.132028 3.781203 7.006785 5.717833 4.614416 5.098640 6.531750 7.108219 5.590454 3.469860 4.624189 6.776831 2.750485 3.524569 6.811103 8.095422 8.132475 9.231985 9.269915 1.106653 4.455004 6.028601 7.244832 6.776386 8.200872 6.846017 7.569049 4.646315 5.837194 3.533274 5.401711 5.996131 8.324776 10.224671 10.261104 1.809521 0.000000 9.477941 2.068483 3.920804 8.130765 6.822402 5.639553 6.096659 7.604914 8.344025 6.944051 4.328428 5.415810 8.057340 3.330968 4.066705 7.985992 9.381983 9.241935 10.466109 10.423659 1.100702 3.975456 6.920505 8.128479 7.919436 9.424061 8.257854 8.520827 6.024373 7.348496 4.310892 6.126125 7.118338 9.640954 11.469194 11.374487 1.813735 1.807059 0.000000 10.711015 2.434414 2.142681 7.430247 6.482930 5.059268 4.996035 6.360408 7.507717 7.287769 4.130787 3.969372 8.547049 2.848327 2.717040 8.880252 9.609260 10.166671 10.811879 11.087763 2.964512 1.104876 6.550000 6.482755 6.690159 8.433612 7.800020 7.506446 6.749040 7.681682 4.647122 4.394087 8.302059 9.581583 11.657199 12.089712 2.710115 3.999074 3.222977 0.000000 11.482366 3.779647 2.131768 7.138087 6.520038 5.088884 4.603697 5.680914 7.027753 7.588703 4.619716 3.464599 8.896643 3.523097 2.748826 9.473948 9.758680 10.755438 11.015450 11.496128 4.452153 1.106669 6.666860 5.559562 5.929021 7.797811 7.488064 7.072308 7.292049 7.876704 5.391336 3.528255 9.078922 9.538417 11.739686 12.517143 3.996089 5.350640 4.930472 1.809310 0.000000 12.248034 3.927953 2.067954 8.368004 7.611229 6.094951 5.634548 6.800928 8.145238 8.426848 5.418609 4.324254 9.804318 4.071307 3.331261 10.280674 10.798061 11.616970 12.082391 12.481749 3.980672 1.100718 7.859151 6.885063 6.860862 8.983929 8.407115 8.466857 7.952634 8.626590 6.125145 4.307883 9.747658 10.638039 12.877637 13.519613 3.228782 4.937677 4.296492 1.813440 1.807120 0.000000 C18H20FNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1965031999998 AuxInfo=1/0/N:22,21,19,17,20,8,9,16,10,12,11,13,7,18,6,5,15,14,1,4,3,2/CRV:3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3/rA:42FOONCC3C3CCCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s4s8;s5;s6;s7;s10;s2s11;s3s12s14;s13;s13;s1s16;s17;s18s19;s2;s3;s5;s8;s8;s9;s9;s4;s10;s10;s11;s12;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5020181 0.1287872 0.1054156 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= 14878 NPrTT= 75988 LenC2= 12533 LenP2D= 39505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.22D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1001.34421546917 -1001.42334271163 -0.079127242457 -1001.59030850886 -0.166965797225 -1001.61290884435 -0.022600335498 -1001.63986292465 -0.026954080296 -1001.64131258355 -0.001449658904 -1001.64137351881 -0.000060935252 -1001.64139642868 -0.000022909878 -1001.64151702838 -0.000120599693 -1001.64152273794 -0.000005709558 -1001.64152077688 0.000001961058 -1001.64152354025 -0.000002763370 -1001.64152356990 -0.000000029653 -1001.64152357077 -0.000000000871 -1001.64152357082 -0.000000000051 -1001.64152357082 0.000000000003 -1001.64152357 16 9.966773852678e+02 -5.776459499746e+03 2.059016982886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 4.43D+02 9.09D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.15D+02 1.60D+00. 126 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 5.82D-01 1.07D-01. 126 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 2.55D-04 1.16D-03. 78 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.61D-08 1.17D-05. 9 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.82D-12 1.08D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.76D-15 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 593 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.769 8.070 226.519 -11.889 1.504 117.509 448.642 6.640 443.051 -40.995 14.301 202.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5467.600S Sun May 7 02:21:52 2017 -24.26251 -18.78099 -18.78065 -13.98790 -9.98072 -9.95933 -9.95901 -9.94111 -9.94068 -9.94017 -9.92708 -9.91791 -9.91718 -9.91330 -9.90987 -9.90910 -9.90797 -9.90551 -9.90470 -9.90408 -9.90154 -9.89626 -1.08933 -0.96267 -0.94295 -0.84042 -0.78238 -0.77684 -0.72261 -0.70276 -0.69000 -0.67459 -0.66886 -0.63832 -0.62900 -0.61454 -0.57241 -0.56326 -0.55180 -0.54706 -0.52634 -0.50019 -0.47094 -0.46594 -0.46216 -0.44329 -0.43263 -0.43082 -0.42572 -0.41243 -0.40761 -0.40071 -0.39832 -0.38869 -0.38619 -0.38356 -0.38123 -0.37929 -0.37471 -0.36785 -0.35279 -0.34686 -0.34275 -0.33882 -0.32432 -0.31852 -0.31276 -0.30859 -0.30210 -0.30149 -0.29501 -0.28916 -0.27881 -0.24761 -0.22777 -0.22541 -0.21278 -0.20744 -0.19743 -0.17631 -0.04331 -0.03932 -0.03376 -0.02980 0.03143 0.05434 0.05611 0.06112 0.07774 0.08436 0.09640 0.09692 0.10247 0.10835 0.11051 0.11942 0.12371 0.12965 0.13991 0.14420 0.14643 0.14982 0.15344 0.16041 0.16329 0.16411 0.16477 0.16791 0.17106 0.17733 0.17899 0.18081 0.18931 0.19824 0.20627 0.21015 0.21852 0.22178 0.22505 0.23499 0.24152 0.24563 0.25350 0.25982 0.26607 0.26916 0.27903 0.28138 0.28378 0.29308 0.29893 0.30437 0.30679 0.31488 0.32413 0.33331 0.33516 0.33828 0.34671 0.35092 0.35914 0.36067 0.36872 0.37196 0.37970 0.38252 0.38353 0.38791 0.39462 0.39574 0.40996 0.41489 0.42101 0.42358 0.42903 0.43526 0.43819 0.44742 0.45805 0.46104 0.47387 0.48214 0.48624 0.50356 0.51180 0.51744 0.52239 0.52707 0.54504 0.55838 0.58147 0.58688 0.59787 0.60466 0.61485 0.62638 0.62763 0.64850 0.66158 0.67479 0.70870 0.72091 0.72563 0.73796 0.75772 0.77897 0.80132 0.81080 0.83605 0.84055 0.85436 0.85646 0.87576 0.89800 0.90211 0.90768 0.92158 0.92559 0.94066 0.94315 0.95275 0.96457 0.96943 0.97763 0.98397 1.00171 1.01027 1.01587 1.03394 1.06216 1.06993 1.07893 1.09450 1.10039 1.10919 1.11370 1.12812 1.13465 1.13919 1.15384 1.16173 1.16965 1.18321 1.19722 1.21378 1.24440 1.26735 1.29067 1.34287 1.35668 1.39822 1.41798 1.46155 1.49270 1.54096 1.72634 1.76127 1.93613 22.28182 22.34600 22.50958 22.51409 22.53166 22.53713 22.55902 22.57571 22.60530 22.63260 22.65175 22.67501 22.68566 22.70046 22.71323 22.72992 22.77834 22.80847 31.51132 41.55266 41.56624 52.99983 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.217342 -0.301695 -0.301055 -0.297409 -0.280346 0.359620 0.330577 -0.538073 -0.491003 -0.609763 -0.560646 -0.535198 0.536798 0.188819 0.191541 -0.608297 -0.371823 0.347687 -0.193826 -0.397454 -0.530632 -0.530358 0.246795 0.222134 0.220227 0.230241 0.220293 0.263015 0.236617 0.231701 0.259664 0.255993 0.256014 0.278132 0.226937 0.253131 0.253774 0.221409 0.229483 0.253993 0.221164 0.229164 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 F O O N C C C C C C C C C C C C C C C C C C -0.217342 -0.301695 -0.301055 -0.034394 -0.033552 0.359620 0.330577 -0.095713 -0.040469 -0.141445 -0.300982 -0.279204 0.536798 0.188819 0.191541 -0.352283 -0.093691 0.347687 0.033111 -0.144323 0.174033 0.173963 0.00000 -1.10619138e+00 1.06686583e+00 -1.26433749e-01 2.84768648e+02 8.06972662e+00 2.26518545e+02 -1.18886462e+01 1.50350954e+00 1.17508953e+02 -6.0145 -3.0242 0.0005 0.0007 0.0008 5.2923 13.7202 24.2911 39.8364 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3445 24.2881 39.8258 57.6514 85.1235 95.4855 105.2802 124.4729 143.6938 164.6600 169.9019 194.4354 201.2907 224.4349 240.4420 263.8676 275.4666 295.0588 298.1258 317.2080 381.5619 401.6570 421.2377 436.6798 440.8100 472.6287 485.6198 500.1394 505.6370 530.4313 564.8996 611.1238 636.3535 649.9795 663.6009 695.0448 709.6287 715.8091 727.9634 743.3120 785.6862 812.3761 835.4231 869.6224 875.6194 892.8895 898.3973 903.4913 910.1038 926.8515 953.3749 958.6945 973.3310 980.0344 989.2782 1008.7161 1067.7885 1078.3368 1081.7917 1112.7801 1116.0358 1127.2458 1131.6038 1147.5185 1150.0052 1161.2564 1170.4786 1173.9596 1178.5309 1200.6304 1226.4582 1235.7317 1240.1656 1260.5759 1268.6877 1293.9311 1307.5598 1313.5005 1337.7682 1360.3533 1372.8569 1384.1273 1388.6450 1423.6925 1436.3072 1442.3328 1444.1736 1455.3899 1457.8657 1458.6561 1460.1007 1469.9035 1476.2671 1477.4737 1485.2468 1487.9309 1565.7750 1590.0717 1613.9918 1619.3801 2956.5807 2970.1186 2971.8515 2990.4761 2992.6102 3002.9555 3019.4324 3055.7460 3058.1973 3066.8745 3068.4966 3120.0312 3120.3767 3130.4738 3136.9324 3138.4502 3151.1247 3167.1510 3177.8963 3451.1273 5.4962 5.4660 4.6649 3.5190 3.9460 3.1837 2.8609 4.1023 3.7595 1.1040 1.0982 3.9371 3.1173 5.5355 4.0818 4.5395 3.9075 3.4283 2.8470 4.3858 3.5819 4.7121 4.2626 3.2598 2.7844 2.5938 3.6797 6.5317 4.3779 5.2150 3.3868 4.2096 4.1155 2.2545 3.5010 2.3405 3.8938 6.1966 4.9869 3.2999 1.6220 2.4885 2.5945 2.0292 1.6643 1.5882 1.4595 1.5347 3.4992 3.1988 4.9915 3.2281 1.4589 2.1121 5.4823 2.8384 2.2013 2.5743 1.8560 1.2462 1.2422 3.2710 1.6774 1.4472 1.5086 1.3978 1.1621 1.6577 2.0863 1.3813 1.3679 1.6734 2.1711 1.2838 4.1977 1.3401 1.4561 1.4907 1.3663 2.3578 2.3277 6.0493 2.8281 1.1783 2.6630 1.2917 1.1913 1.1575 1.0546 1.1004 1.0867 1.2598 2.0316 1.0569 2.8421 1.0614 8.2240 6.4435 7.1357 7.1622 1.0634 1.0308 1.0311 1.0675 1.0675 1.0754 1.0934 1.1034 1.0996 1.1037 1.1037 1.1028 1.1027 1.0908 1.0916 1.0878 1.0922 1.0929 1.0981 1.0750 0.0006 0.0019 0.0044 0.0069 0.0168 0.0171 0.0187 0.0374 0.0457 0.0176 0.0187 0.0877 0.0744 0.1643 0.1390 0.1862 0.1747 0.1759 0.1491 0.2600 0.3072 0.4479 0.4456 0.3662 0.3188 0.3414 0.5113 0.9626 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