Gaussian 09 GINC-KIMIK2025 CBGUSER 000292089 EM64L-G09RevD.01 10-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 262.19809999999984 0 1 AuxInfo=1/0/N:19,21,16,17,8,9,14,10,11,12,13,18,7,20,4,5,6,15,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s4;s4;s5;s5;s6s8;s6s9;s4;s1s5;s7s10;s7s11;s14s15;s7;s2s3;s20;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10328.inp" -scrdir="/scratch/" chk=000292089.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 000292089 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 17 18 19 19 19 20 21 21 21 15 20 6 20 35 8 9 14 10 11 15 12 13 16 17 19 12 22 13 23 16 24 17 25 26 27 18 28 18 29 30 31 32 33 34 21 36 37 38 1.2181 1.2126 1.4285 1.4178 1.0223 1.4063 1.4089 1.4654 1.4018 1.4044 1.4937 1.4058 1.4135 1.4055 1.4049 1.4932 1.3929 1.0915 1.391 1.0915 1.395 1.0907 1.3944 1.0935 1.0964 1.0872 1.3429 1.1015 1.4844 1.0879 1.0881 1.0882 1.0986 1.1008 1.0985 1.503 1.0982 1.1043 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 20 8 8 9 10 10 11 3 3 12 16 16 17 4 4 12 4 4 13 5 5 16 5 5 17 6 6 8 6 6 9 4 4 18 1 1 5 7 7 10 7 7 11 14 14 15 7 7 7 32 32 33 2 2 3 20 20 20 36 36 37 3 3 3 4 4 4 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 19 19 19 20 20 20 21 21 21 21 21 21 20 35 35 9 14 14 11 15 15 12 13 13 17 19 19 12 22 22 13 23 23 16 24 24 17 25 25 8 26 26 9 27 27 18 28 28 5 18 18 10 29 29 11 30 30 15 31 31 32 33 34 33 34 34 3 21 21 36 37 38 37 38 38 126.1626 115.5351 118.3022 118.7697 122.1316 119.0982 119.5162 122.014 118.4526 122.6299 117.3306 120.0395 119.5002 120.2213 120.2758 121.1061 119.7957 119.0972 120.9152 119.7443 119.3394 120.2519 120.1733 119.571 120.3662 119.2072 120.4258 119.5664 120.3947 120.0389 119.6011 120.7965 119.6024 125.1389 115.4625 119.3973 120.983 121.8691 117.1398 120.2453 119.9674 119.7872 120.1114 120.0793 119.8084 120.7047 122.7854 116.4865 112.4187 110.6191 112.4349 107.0546 106.9042 107.093 122.4945 123.9998 113.5057 112.628 109.6383 112.7289 106.6712 108.1415 106.689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 35 35 6 6 35 35 9 9 14 14 8 8 14 14 8 8 9 9 11 11 15 15 10 10 15 15 10 10 11 11 3 3 13 13 3 3 12 12 17 17 19 19 16 16 19 19 16 16 16 17 17 17 4 4 22 22 4 4 23 23 5 5 24 24 5 5 25 25 4 4 28 28 1 1 5 5 2 2 2 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 20 20 20 20 20 20 6 6 6 6 20 20 20 20 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 12 13 12 13 2 21 2 21 12 22 12 22 13 23 13 23 18 28 18 28 16 24 16 24 17 25 17 25 1 18 1 18 8 26 8 26 9 27 9 27 10 29 10 29 11 30 11 30 32 33 34 32 33 34 6 26 6 26 6 27 6 27 7 29 7 29 7 30 7 30 15 31 15 31 14 31 14 31 36 37 38 36 37 38 0.0846 179.9861 179.9892 -0.1094 -0.1053 179.894 179.9926 -0.0082 -0.1796 179.4496 -179.8921 -0.2628 0.5028 -179.8805 -179.7759 -0.1592 -20.0328 160.3689 160.2557 -19.3427 0.6866 -178.6039 179.1537 -0.1367 -1.1353 178.5432 -179.657 0.0216 -149.2129 31.8064 29.2699 -149.7108 -179.8237 0.1253 0.2775 -179.7735 -179.865 0.0819 0.0391 179.986 -0.3835 179.5469 179.0218 -1.0479 -0.0632 -179.7303 -179.4681 0.8648 151.2055 -89.1775 30.4991 -29.3939 90.2231 -150.1003 -0.2055 179.8453 -179.8374 0.2135 -0.4336 179.6189 179.9482 0.0006 0.0691 -179.8615 179.3637 -0.5668 0.8252 -179.5068 -178.8494 0.8186 -179.4784 -1.3022 0.1054 178.2815 15.8767 -162.4102 -165.1522 16.5609 118.0977 -0.5055 -119.1951 -61.9016 179.4953 60.8057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 9911 LenP2D= 31352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.42D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00019 0.00196 0.00503 0.00812 0.01012 0.01377 0.01517 0.01666 0.01742 0.01760 0.01791 0.01896 0.01947 0.02012 0.02033 0.02045 0.02066 0.02076 0.02091 0.02092 0.02109 0.02114 0.02125 0.02138 0.02152 0.02189 0.02763 0.02871 0.04032 0.04687 0.06725 0.06940 0.07406 0.07625 0.13985 0.15337 0.15415 0.15725 0.15984 0.15997 0.15999 0.16003 0.16006 0.16017 0.16023 0.16038 0.16063 0.16173 0.16208 0.16251 0.16505 0.21346 0.21597 0.21999 0.22352 0.22596 0.22852 0.22999 0.23235 0.23995 0.24146 0.24374 0.24877 0.25261 0.25665 0.26953 0.30377 0.31989 0.33046 0.33216 0.33423 0.33574 0.33716 0.33846 0.33887 0.33993 0.34094 0.34439 0.34458 0.34598 0.34670 0.34721 0.34936 0.35076 0.35134 0.35239 0.36715 0.36866 0.39068 0.40443 0.40801 0.41410 0.41994 0.42593 0.43534 0.43908 0.44024 0.44298 0.45231 0.45345 0.46754 0.47666 0.49699 0.53198 0.57512 0.81341 0.86260 RFO step: Lambda=-6.81060219D-09. 1 2 3 0.00118864 0.00000160 0.00000000 0.00000154 0.00000002 0.00000002 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 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 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 2.41701 2.39038 2.68418 2.64786 1.93247 2.69554 2.69485 2.76535 2.68449 2.68908 2.84368 2.69270 2.68799 2.67887 2.68898 2.86727 2.65279 2.06996 2.65158 2.07176 2.66738 2.06828 2.65430 2.06941 2.06191 2.07434 2.59275 2.07980 2.80656 2.07214 2.07319 2.06790 2.09099 2.09040 2.08474 2.88569 2.08512 2.08584 2.08604 2.24895 2.01048 2.02375 2.04892 2.16030 2.07396 2.06197 2.16600 2.05521 2.14954 2.05129 2.08235 2.05886 2.11737 2.10696 2.13030 2.08901 2.06387 2.11821 2.07866 2.08631 2.10635 2.11034 2.06648 2.11141 2.05235 2.11942 2.08645 2.07838 2.11836 2.10013 2.09315 2.08991 2.23061 2.03707 2.01550 2.08932 2.10913 2.08474 2.11522 2.08255 2.08541 2.11255 2.08182 2.08881 2.10187 2.10678 2.07452 1.93994 1.94031 1.94879 1.86640 1.88180 1.88319 2.15664 2.12763 1.99891 1.90026 1.90089 1.99225 1.86972 1.89891 1.89803 -0.00175 3.13966 -3.14095 0.00046 0.00262 -3.13625 -3.14139 0.00294 0.00094 -3.13951 -3.14140 0.00133 -0.00103 3.14066 3.14127 -0.00022 0.00827 -3.13290 -3.13408 0.00793 0.00063 -3.13449 3.13706 0.00194 -0.00222 3.13870 -3.13897 0.00194 -3.09168 0.05249 0.04476 -3.09425 3.14028 -0.00128 -0.00113 3.14049 -3.14038 0.00115 0.00104 -3.14062 -0.00132 3.13999 3.14158 -0.00030 -0.00027 3.14115 3.14003 -0.00174 2.07576 -2.13049 -0.02634 -1.06449 1.01245 3.11659 0.00013 -3.14149 3.14060 -0.00102 0.00006 -3.14147 3.14155 0.00002 0.00114 -3.14017 3.13641 -0.00489 0.00206 -3.13936 -3.13883 0.00294 -3.13686 -0.00123 0.00431 3.13995 0.01873 -3.11701 -3.12547 0.02197 0.98729 -1.04596 3.11259 -2.15698 2.09295 -0.03168 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00004 0.00001 0.00004 0.00005 -0.00003 -0.00002 -0.00004 -0.00003 0.00002 0.00003 0.00028 0.00027 0.00021 0.00020 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00017 0.00010 0.00000 0.00005 -0.00017 -0.00012 -0.00168 -0.00165 -0.00164 -0.00151 -0.00147 -0.00146 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00005 -0.00003 0.00004 0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00001 0.00003 0.00004 0.00006 0.00005 0.00007 0.00005 0.00097 0.00100 0.00101 0.00101 0.00104 0.00104 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 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0.00006 0.00006 0.00006 0.00007 0.00004 0.00004 0.00004 0.00004 0.00146 0.00139 0.00142 0.00152 0.00146 0.00148 -0.00005 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00005 0.00003 -0.00001 0.00000 0.00004 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00004 -0.00003 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00005 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00006 -0.00001 0.00008 -0.00007 -0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00002 -0.00008 0.00012 -0.00004 0.00000 0.00004 -0.00005 0.00007 -0.00007 -0.00006 0.00004 -0.00001 0.00005 0.00025 0.00024 0.00007 0.00006 -0.00017 -0.00027 0.00001 -0.00009 0.00000 0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00036 0.00032 0.00035 0.00031 0.00000 0.00006 -0.00012 -0.00007 -0.00004 -0.00006 0.00008 0.00006 0.00053 0.00052 0.00040 0.00039 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00009 -0.00009 -0.00014 0.00001 0.00006 0.00006 0.00011 0.00254 0.00245 0.00237 0.00249 0.00240 0.00232 0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00001 0.00000 0.00004 0.00008 -0.00002 0.00003 0.00003 -0.00002 0.00006 0.00001 0.00006 0.00008 0.00009 0.00011 0.00010 0.00008 0.00011 0.00009 0.00243 0.00239 0.00243 0.00253 0.00249 0.00253 2.41696 2.39039 2.68419 2.64784 1.93249 2.69552 2.69485 2.76536 2.68453 2.68903 2.84371 2.69269 2.68799 2.67891 2.68891 2.86728 2.65279 2.06996 2.65158 2.07176 2.66735 2.06828 2.65433 2.06941 2.06191 2.07434 2.59273 2.07980 2.80656 2.07214 2.07319 2.06790 2.09097 2.09044 2.08471 2.88566 2.08515 2.08582 2.08603 2.24898 2.01046 2.02374 2.04893 2.16032 2.07394 2.06197 2.16598 2.05523 2.14954 2.05128 2.08236 2.05886 2.11732 2.10700 2.13029 2.08902 2.06387 2.11822 2.07866 2.08631 2.10634 2.11030 2.06652 2.11143 2.05239 2.11937 2.08645 2.07837 2.11836 2.10012 2.09315 2.08991 2.23061 2.03704 2.01553 2.08933 2.10913 2.08473 2.11523 2.08249 2.08547 2.11254 2.08190 2.08874 2.10186 2.10678 2.07454 1.93998 1.94029 1.94877 1.86632 1.88192 1.88316 2.15665 2.12767 1.99887 1.90032 1.90082 1.99219 1.86976 1.89890 1.89808 -0.00150 3.13990 -3.14088 0.00052 0.00245 -3.13652 -3.14137 0.00285 0.00094 -3.13947 -3.14141 0.00136 -0.00105 3.14067 3.14126 -0.00020 0.00863 -3.13258 -3.13373 0.00824 0.00064 -3.13443 3.13693 0.00187 -0.00225 3.13864 -3.13889 0.00200 -3.09115 0.05301 0.04516 -3.09386 3.14028 -0.00130 -0.00112 3.14049 -3.14040 0.00113 0.00102 -3.14064 -0.00136 3.13990 3.14149 -0.00044 -0.00026 3.14121 3.14009 -0.00163 2.07830 -2.12803 -0.02397 -1.06200 1.01485 3.11891 0.00014 -3.14148 3.14056 -0.00105 0.00009 -3.14144 3.14155 0.00002 0.00117 -3.14009 3.13640 -0.00486 0.00209 -3.13938 -3.13877 0.00295 -3.13681 -0.00116 0.00441 3.14006 0.01883 -3.11693 -3.12536 0.02206 0.98972 -1.04357 3.11502 -2.15445 2.09544 -0.02916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.006151 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.584980e-08 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 17 18 19 19 19 20 21 21 21 15 20 6 20 35 8 9 14 10 11 15 12 13 16 17 19 12 22 13 23 16 24 17 25 26 27 18 28 18 29 30 31 32 33 34 21 36 37 38 1.279 1.2649 1.4204 1.4012 1.0226 1.4264 1.4261 1.4634 1.4206 1.423 1.5048 1.4249 1.4224 1.4176 1.4229 1.5173 1.4038 1.0954 1.4032 1.0963 1.4115 1.0945 1.4046 1.0951 1.0911 1.0977 1.372 1.1006 1.4852 1.0965 1.0971 1.0943 1.1065 1.1062 1.1032 1.527 1.1034 1.1038 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 20 8 8 9 10 10 11 3 3 12 16 16 17 4 4 12 4 4 13 5 5 16 5 5 17 6 6 8 6 6 9 4 4 18 1 1 5 7 7 10 7 7 11 14 14 15 7 7 7 32 32 33 2 2 3 20 20 20 36 36 37 3 3 3 4 4 4 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 19 19 19 20 20 20 21 21 21 21 21 21 20 35 35 9 14 14 11 15 15 12 13 13 17 19 19 12 22 22 13 23 23 16 24 24 17 25 25 8 26 26 9 27 27 18 28 28 5 18 18 10 29 29 11 30 30 15 31 31 32 33 34 33 34 34 3 21 21 36 37 38 37 38 38 128.8556 115.1919 115.9523 117.3946 123.7763 118.8291 118.1419 124.1025 117.7549 123.1597 117.5303 119.31 117.9638 121.3164 120.7197 122.0571 119.6916 118.2513 121.3648 119.0982 119.537 120.6852 120.9133 118.4005 120.9751 117.5909 121.434 119.5447 119.0823 121.3731 120.3288 119.9284 119.7427 127.8045 116.7157 115.4798 119.709 120.8441 119.4467 121.1934 119.3211 119.4854 121.0404 119.2797 119.6799 120.4282 120.7097 118.8613 111.1503 111.1718 111.6575 106.9368 107.8189 107.8991 123.5665 121.9041 114.5292 108.8766 108.9132 114.1473 107.1271 108.7994 108.749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 35 35 6 6 35 35 9 9 14 14 8 8 14 14 8 8 9 9 11 11 15 15 10 10 15 15 10 10 11 11 3 3 13 13 3 3 12 12 17 17 19 19 16 16 19 19 16 16 16 17 17 17 4 4 22 22 4 4 23 23 5 5 24 24 5 5 25 25 4 4 28 28 1 1 5 5 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 20 20 20 20 20 6 6 6 6 20 20 20 20 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 19 19 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 12 13 12 13 2 21 2 21 12 22 12 22 13 23 13 23 18 28 18 28 16 24 16 24 17 25 17 25 1 18 1 18 8 26 8 26 9 27 9 27 10 29 10 29 11 30 11 30 32 33 34 32 33 34 6 26 6 26 6 27 6 27 7 29 7 29 7 30 7 30 15 31 15 31 14 31 14 31 36 37 38 36 37 -0.1005 179.8892 -179.9632 0.0265 0.1499 -179.6936 -179.9883 0.1682 0.0539 -179.8809 -179.9889 0.0762 -0.0591 179.9468 179.9816 -0.0125 0.4738 -179.5022 -179.5696 0.4544 0.0363 -179.5928 179.7401 0.111 -0.127 179.8342 -179.8498 0.1114 -177.1402 3.0075 2.5646 -177.2876 179.9249 -0.0736 -0.0646 179.9369 -179.9304 0.0657 0.0597 -179.9442 -0.0754 179.9083 179.9993 -0.017 -0.0155 179.9746 179.9103 -0.0996 118.9323 -122.0678 -1.5093 -60.991 58.0089 178.5675 0.0073 -179.9942 179.9431 -0.0585 0.0032 -179.9929 179.9973 0.0012 0.0651 -179.9186 179.7033 -0.2803 0.1182 -179.8719 -179.8415 0.1684 -179.7291 -0.0705 0.2471 179.9057 1.0732 -178.5916 -179.0763 1.2589 56.5677 -59.9291 178.3382 -123.5859 119.9173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:19,21,16,17,8,9,14,10,11,12,13,18,7,20,4,5,6,15,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s4;s4;s5;s5;s6s8;s6s9;s4;s1s5;s7s10;s7s11;s14s15;s7;s2s3;s20;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.346857 0.000000 8.521545 2.308153 0.000000 4.291444 5.221117 4.240590 0.000000 2.363969 9.304409 9.060641 5.023649 0.000000 7.098117 2.915042 1.428494 2.813135 7.665502 0.000000 5.019091 11.135026 11.324752 7.580848 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0.90374 0.81213 -0.09815 -0.15874 0.12977 1.17440 0.81404 0.76764 0.30452 0.82371 0.94965 0.79964 -0.11578 -0.18993 0.19339 1.17441 0.81401 0.76234 0.36436 0.90275 0.90111 0.78062 -0.13714 -0.13609 0.11084 1.17436 0.81392 0.75141 0.57038 0.94271 0.93090 0.75143 0.13228 0.09017 0.23750 1.17437 0.81399 0.75347 0.54538 0.92480 0.94426 0.75502 0.07546 0.17168 0.23683 1.17436 0.81395 0.75318 0.54614 0.93201 0.90084 0.79354 0.18531 0.06467 0.21526 1.17438 0.81396 0.75462 0.54877 0.90422 0.93394 0.78146 0.05803 0.19550 0.21728 1.17431 0.81399 0.74840 0.56186 0.91239 0.96510 0.76486 0.01106 0.17232 0.23297 1.17430 0.81406 0.74514 0.55375 0.93947 0.91000 0.79753 0.19046 0.08226 0.26182 1.17442 0.81387 0.76001 0.55645 0.92872 0.94134 0.73312 0.00428 0.15368 0.21107 1.17450 0.81372 0.78873 0.34388 0.94527 0.87962 0.69542 0.08661 0.05319 0.18105 1.17435 0.81401 0.75082 0.53921 0.90737 0.91872 0.80580 0.05344 0.21679 0.22648 1.17436 0.81401 0.75109 0.54468 0.92783 0.90301 0.80061 0.20801 0.05422 0.22363 1.17433 0.81392 0.75166 0.52883 0.91721 0.92739 0.79694 0.03348 0.12551 0.24966 1.17416 0.81430 0.72460 0.72328 0.90344 0.91677 0.93065 0.18772 0.20969 0.23697 1.17451 0.81415 0.79597 0.21722 0.92513 0.83718 0.73886 0.03418 0.08039 0.14931 1.17415 0.81428 0.72491 0.72097 0.87432 0.95300 0.93106 0.14761 0.27204 0.20669 0.51843 0.24550 0.51751 0.23873 0.51923 0.23192 0.51331 0.21881 0.50231 0.18768 0.51958 0.25255 0.50995 0.22715 0.51988 0.24126 0.51961 0.24037 0.51921 0.23491 0.51217 0.25856 0.50891 0.25219 0.51230 0.25933 0.49772 0.19517 0.50720 0.24876 0.50322 0.23027 0.50736 0.24926 3.8023 0.6737 0.4192 3.8842 -71.9652 -127.6335 -126.5126 -27.7597 -1.0170 -2.1711 36.7386 -18.9297 -17.8088 -27.7597 -1.0170 -2.1711 206.2124 -14.4437 -15.9369 -10.9929 -15.0341 35.5670 -1.5596 -2.0073 -8.6394 10.1975 -11073.7866 -1758.8510 -213.8965 -377.4661 -70.3816 -202.7144 5.0457 4.8662 19.5705 -2759.2306 -2529.5083 -319.2762 -43.6006 7.8339 38.7172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:19,21,16,17,8,9,14,10,11,12,13,18,7,20,4,5,6,15,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s4;s4;s5;s5;s6s8;s6s9;s4;s1s5;s7s10;s7s11;s14s15;s7;s2s3;s20;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.544827 0.000000 8.562215 2.350178 0.000000 4.295748 5.367404 4.282786 0.000000 2.410000 9.663795 9.257062 5.127921 0.000000 7.149764 2.992138 1.420407 2.863682 7.858920 0.000000 5.093880 11.739183 11.719096 7.813210 2.870696 10.373048 0.000000 5.286689 4.267874 3.766348 1.426419 5.547766 2.444121 7.953082 0.000000 5.067966 5.382008 3.724845 1.426052 6.324984 2.451086 9.098615 2.437249 0.000000 3.720644 9.314011 9.258203 5.441349 1.420573 7.920816 2.464687 5.493651 6.784439 0.000000 2.805793 11.067842 10.574403 6.365908 1.422998 9.163765 2.461474 6.910823 7.457300 2.439229 0.000000 6.637108 2.914120 2.502410 2.476069 6.941323 1.424917 9.275047 1.403796 2.828685 6.811648 8.311745 0.000000 6.459021 4.392291 2.430759 2.466865 7.578657 1.422424 10.279527 2.813522 1.403156 7.894811 8.772148 2.457252 0.000000 2.837151 6.748125 5.744306 1.463360 3.839571 4.326239 6.639635 2.548930 2.487485 4.405612 4.986230 3.834053 3.787084 0.000000 1.279024 8.829858 8.133375 3.881450 1.504812 6.714934 4.373927 4.579589 4.952403 2.584491 2.506749 5.978653 6.267275 2.480357 0.000000 4.870489 10.423249 10.542397 6.833879 2.461091 9.235973 1.417597 6.794597 8.189469 1.411519 2.812366 8.064429 9.276714 5.816685 3.867699 0.000000 4.210199 12.009239 11.708102 7.584444 2.460727 10.314852 1.422946 7.977658 8.748659 2.816335 1.404596 9.359243 10.027237 6.262302 3.812436 2.434360 0.000000 2.406129 7.344723 6.713532 2.546617 2.582170 5.303371 5.304683 3.099068 3.794282 3.034371 3.861117 4.500954 5.004338 1.372022 1.485168 4.445500 5.040950 0.000000 6.574960 12.963859 13.091099 9.279387 4.387975 11.770928 1.517293 9.334396 10.586999 3.859554 3.850865 10.618917 11.741691 8.140579 5.890875 2.558845 2.555931 6.794484 0.000000 9.594869 1.264934 1.401189 5.306377 10.021661 2.545211 12.299350 4.479871 4.985680 9.841682 11.390653 3.080530 3.778582 6.758025 9.030518 11.041006 12.434387 7.563721 13.598211 0.000000 10.989244 2.444098 2.464098 6.694630 11.519816 3.845730 13.824492 5.972210 6.185151 11.365514 12.877522 4.583553 4.856076 8.157201 10.487704 12.567779 13.942769 9.033900 15.125058 1.527040 0.000000 5.200901 4.683489 4.648071 2.186867 4.983493 3.427841 7.155165 1.095373 3.436496 4.697391 6.393550 2.150855 3.908796 2.795123 4.274677 5.920185 7.332794 2.823512 8.476391 5.145385 6.669879 0.000000 4.785085 6.418167 4.594887 2.180863 6.416955 3.441669 9.267454 3.433509 1.096327 7.087183 7.398411 3.925009 2.165068 2.684464 4.950857 8.497417 8.752663 4.055893 10.779062 5.924474 7.015564 4.348503 0.000000 4.106402 8.301715 8.390103 4.829776 2.193959 7.098360 3.441155 4.655637 6.231432 1.094487 3.443323 5.908419 7.222056 4.032278 2.843194 2.158676 3.910428 2.715550 4.716886 8.888277 10.414786 3.764580 6.684970 0.000000 2.419183 11.472644 10.761364 6.485556 2.160465 9.341079 3.461044 7.232167 7.418696 3.421062 1.095085 8.632270 8.787504 5.038343 2.655639 3.907219 2.185508 4.134583 4.739862 11.683151 13.134451 6.863919 7.199522 4.338424 0.000000 7.454332 2.193051 2.742331 3.468263 7.471292 2.175394 9.583913 2.180829 3.919712 7.143990 8.877022 1.091116 3.441523 4.726674 6.671532 8.294021 9.819548 5.188475 10.846415 2.783426 4.300318 2.490546 5.016018 6.153581 9.302691 0.000000 7.165109 4.903260 2.644645 3.456600 8.490635 2.187745 11.245723 3.911209 2.168414 8.895715 9.621936 3.453851 1.097694 4.655481 7.118787 10.289864 10.917070 5.944374 12.724294 4.042841 4.816830 5.006490 2.488203 8.265811 9.548633 4.349935 0.000000 2.432540 7.552850 6.276824 2.191073 4.110459 4.896724 6.980581 3.503187 2.659158 4.965491 5.018925 4.667007 4.060869 1.100584 2.613479 6.347903 6.384591 2.095933 8.497803 7.417160 8.734775 3.876929 2.384802 4.796092 4.830155 5.639969 4.732798 0.000000 5.844058 10.362676 10.724681 7.301199 3.449306 9.485804 2.175866 7.052538 8.701495 2.172189 3.908881 8.223758 9.683567 6.445773 4.753158 1.096532 3.430839 5.088004 2.764220 11.089556 12.609012 6.081123 9.121529 2.471825 5.003674 8.310161 10.733995 7.099547 0.000000 4.846449 13.071542 12.701186 8.523019 3.450552 11.297721 2.180678 8.996333 9.625586 3.913410 2.168529 10.387281 10.938774 7.153956 4.675147 3.430208 1.097087 5.998723 2.756581 13.466742 14.967999 8.389775 9.544835 5.007511 2.518999 10.879576 11.789598 7.160585 4.340156 0.000000 3.369388 6.888439 6.611234 2.836045 2.775683 5.256183 5.117098 2.848141 4.236437 2.672855 4.186050 4.210373 5.253279 2.147878 2.229825 4.029488 5.153749 1.094285 6.530259 7.281334 8.792766 2.208262 4.728594 2.000011 4.700921 4.695724 6.282904 3.085862 4.468536 6.196553 0.000000 6.945537 13.632496 13.707026 9.842925 4.895385 12.376359 2.176712 9.957424 11.117919 4.500411 4.210863 11.254681 12.299310 8.664313 6.364668 3.283467 2.885260 7.346685 1.106506 14.243434 15.766495 9.129807 11.260205 5.382846 4.987709 11.510371 13.260821 8.956435 3.521187 2.829260 7.150510 0.000000 6.953205 13.605263 13.693930 9.837301 4.895902 12.364719 2.176743 9.939940 11.119302 4.513529 4.198334 11.235230 12.297064 8.663755 6.366026 3.301359 2.865767 7.340788 1.106191 14.223476 15.748780 9.104063 11.269555 5.404110 4.969417 11.483426 13.263012 8.964550 3.551033 2.792655 7.133345 1.777965 0.000000 7.230347 12.770925 13.096017 9.496011 4.906692 11.827488 2.180536 9.384592 10.856883 4.076970 4.641258 10.598666 11.930031 8.476423 6.398242 2.667889 3.476342 7.106690 1.103199 13.493495 15.014730 8.449133 11.152831 4.735939 5.617943 10.715406 12.951711 8.956512 2.411225 3.827774 6.677384 1.785635 1.786290 0.000000 8.958055 3.222964 1.022620 4.778779 9.872857 2.073609 12.434851 4.517708 3.935481 9.987461 11.142130 3.380905 2.535517 6.205496 8.659620 11.308509 12.333054 7.297405 13.840909 2.064753 2.526720 5.482152 4.619947 9.171302 11.242065 3.746119 2.299523 6.585011 11.552902 13.293541 7.319101 14.436196 14.428146 13.900072 0.000000 11.579489 2.742857 3.204266 7.305827 12.023123 4.514869 14.254428 6.509532 6.865197 11.813935 13.388495 5.123471 5.568584 8.755745 11.038072 12.979195 14.419719 9.577806 15.523162 2.153974 1.103401 7.133553 7.713572 10.846026 13.676785 4.724803 5.560215 9.368276 12.975398 15.452846 9.282201 16.219856 16.104093 15.374002 3.319909 0.000000 11.558340 2.763923 3.182254 7.282231 12.002049 4.492743 14.233686 6.495730 6.833824 11.784470 13.374834 5.113056 5.536221 8.731411 11.016854 12.950707 14.405749 9.557226 15.502630 2.154726 1.103777 7.126367 7.677616 10.807590 13.668362 4.726904 5.521540 9.340334 12.941043 15.443639 9.266368 16.102789 16.182444 15.351297 3.286367 1.775711 0.000000 11.078562 3.367130 2.574515 6.831002 11.831260 3.985171 14.266908 6.323208 6.101859 11.803392 13.147419 4.998873 4.709404 8.284814 10.698456 13.062291 14.281037 9.286596 15.617620 2.220266 1.103885 7.144500 6.800856 10.905036 13.315933 4.937655 4.423114 8.735954 13.185525 15.275545 9.171337 16.239871 16.224457 15.576878 2.182738 1.794738 1.794480 0.000000 0.8763054 0.0848018 0.0774029 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 9749 LenP2D= 30824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.41D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 226 226 226 226 226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -899.724141960618 -899.696177673164 0.027964287454 -899.990024636678 -0.293846963514 -900.033402015159 -0.043377378482 -900.130650437822 -0.097248422663 -900.134761085959 -0.004110648137 -900.135740128124 -0.000979042165 -900.135842765569 -0.000102637445 -900.135853089152 -0.000010323583 -900.135942240368 -0.000089151216 -900.135941585696 0.000000654672 -900.135942652264 -0.000001066569 -900.135942695485 -0.000000043221 -900.135942714784 -0.000000019299 -900.135942716784 -0.000000002000 -900.135942716921 -0.000000000137 -900.135942716955 -0.000000000034 -900.135942716942 0.000000000014 -900.135942717 18 8.966416666783e+02 -4.917932379661e+03 1.710452852156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49592688e+00 2.65065608e-01 1.64921381e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -0.014249089 -0.079127731 -0.003680155 -0.037095914 0.062803555 -0.003939043 -0.005476921 0.004005949 -0.000556860 -0.014239197 -0.006319104 -0.000976510 0.005168388 -0.006211893 0.002050563 0.021360051 -0.001838468 0.001587434 -0.005508444 0.004748597 -0.001943233 -0.001871234 0.005073557 0.001441249 0.000650352 -0.007953491 -0.002200811 0.008963394 0.005550442 -0.001239278 -0.003614985 -0.009788503 0.003907905 -0.003544610 0.018572564 -0.000164623 0.001835595 0.000544933 0.000444800 0.024458605 -0.011758475 -0.003629470 0.012824162 0.066054476 0.003222819 0.000428121 0.002768284 -0.002076593 -0.001405610 -0.003386038 0.001271086 -0.020668925 0.009437876 0.000291894 -0.009841255 0.007844222 0.000009524 0.027181839 -0.063947025 0.003264408 0.016935468 0.009104381 0.000829120 -0.001129586 0.001753778 -0.001068966 -0.001653373 -0.002871814 -0.000151350 0.003199871 0.000603196 -0.001606143 0.001511203 -0.001516422 -0.000058815 0.000419864 -0.005553233 -0.000140567 0.005762857 -0.003678817 0.000497945 -0.004193977 0.001042360 0.002561393 -0.000579539 0.005167658 -0.002569809 -0.005212844 -0.000729694 0.001883700 0.003050585 0.004795779 0.000762865 -0.002835353 -0.002805173 0.000910918 -0.000862306 0.003107946 0.003656743 0.001470021 0.002779277 -0.002759746 0.001652550 0.001448478 0.000051825 -0.000036380 -0.004163508 0.003820098 -0.003296451 -0.001075004 -0.000163496 0.000443069 -0.004482916 -0.003540822 0.079127731 0.014798007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -900.153409090205 -900.153428859705 -0.000019769500 -900.153428880245 -0.000000020540 -900.153428882078 -0.000000001832 -900.153428902897 -0.000000020819 -900.153428903361 -0.000000000464 -900.153428903365 -0.000000000005 -900.153428903376 -0.000000000011 -900.153428903 8 8.956047015600e+02 -4.873956909009e+03 1.689015894518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.750530 -18.733674 -14.060456 -10.022779 -9.975343 -9.971877 -9.926382 -9.924692 -9.924352 -9.922029 -9.919071 -9.918946 -9.917602 -9.914231 -9.913911 -9.913217 -9.908438 -9.906030 -9.905877 -9.904229 -9.897155 -0.965281 -0.926415 -0.879285 -0.791255 -0.782847 -0.733686 -0.711662 -0.697056 -0.692513 -0.677976 -0.666415 -0.635099 -0.599798 -0.583272 -0.558792 -0.550764 -0.530696 -0.522133 -0.503428 -0.483912 -0.460049 -0.444175 -0.434521 -0.422032 -0.418595 -0.411978 -0.407424 -0.397393 -0.387195 -0.383392 -0.378305 -0.374402 -0.370861 -0.368529 -0.361966 -0.358560 -0.353392 -0.342467 -0.339681 -0.332516 -0.326028 -0.310391 -0.308690 -0.307093 -0.293628 -0.291975 -0.247102 -0.241762 -0.230058 -0.219476 -0.217298 -0.197898 -0.192225 -0.108610 -0.063787 -0.051144 -0.041872 -0.032697 0.002552 0.031972 0.040314 0.072596 0.079451 0.095103 0.098478 0.101164 0.104809 0.114528 0.115406 0.127575 0.131624 0.136120 0.147348 0.150016 0.151892 0.155706 0.156839 0.162967 0.173802 0.175233 0.177117 0.187326 0.192262 0.200119 0.207720 0.216779 0.233158 0.235501 0.240481 0.244160 0.245590 0.251572 0.253703 0.264035 0.266371 0.269170 0.274891 0.276970 0.279109 0.288255 0.297398 0.305520 0.317077 0.317619 0.319509 0.328983 0.329732 0.331290 0.337598 0.346070 0.346419 0.355088 0.362642 0.367686 0.371261 0.379614 0.382386 0.385173 0.389482 0.392570 0.398426 0.400111 0.406710 0.409784 0.418531 0.425070 0.430860 0.432430 0.433568 0.444519 0.458837 0.474014 0.479351 0.485635 0.490645 0.499052 0.499982 0.518442 0.521846 0.528876 0.543803 0.557770 0.574783 0.579585 0.602975 0.611448 0.623793 0.632002 0.647910 0.654944 0.668355 0.680766 0.697303 0.718119 0.737762 0.741977 0.759324 0.764174 0.788153 0.793282 0.812151 0.827589 0.841197 0.850845 0.893066 0.899462 0.912513 0.922951 0.929957 0.944021 0.955040 0.959540 0.968366 0.993453 1.003381 1.028375 1.038763 1.042941 1.049354 1.053224 1.060273 1.076754 1.088001 1.096018 1.130947 1.146479 1.166883 1.191649 1.204260 1.223465 1.231211 1.271469 1.280962 1.329707 1.357741 1.395390 1.400582 1.452795 1.460516 1.527463 1.671120 1.686009 22.264349 22.388674 22.398703 22.490516 22.517078 22.562680 22.570324 22.571350 22.592916 22.599395 22.637175 22.651510 22.702839 22.715195 22.727500 22.759051 22.786300 22.793866 31.475454 41.530275 41.565202 29.117397 29.117524 22.044713 15.958883 15.955757 15.956857 15.954460 15.954182 15.956502 15.954519 15.953959 15.953742 15.955125 15.953429 15.954449 15.953806 15.954609 15.954469 15.952899 15.954147 15.955936 2.453295 2.585971 2.113670 1.543298 1.502190 1.618865 1.580687 1.544579 1.607614 1.601117 1.632929 1.520683 1.628452 1.446721 1.639050 1.472324 1.605916 1.458701 1.292959 1.345418 1.256589 1.499673 1.358823 1.368161 1.110258 1.346121 1.317463 1.430402 1.227679 1.344395 0.922689 1.201018 1.357284 1.061418 1.716822 2.082262 1.202373 1.218122 1.666159 1.204348 1.562009 1.565888 1.408279 1.193050 1.479406 1.558313 1.545096 1.137939 1.140235 1.391151 2.379973 1.538988 2.348161 1.634875 1.650327 1.423912 1.460929 1.737038 1.793277 1.234960 1.722195 1.243865 1.238619 1.175060 1.115899 1.719212 1.147738 1.789967 1.416897 1.354367 1.205795 1.114327 1.263216 1.267544 1.386640 1.008213 1.284557 1.553167 1.176976 1.400274 0.923060 1.285818 1.695100 1.218977 1.186434 1.912694 1.463243 1.328430 1.829561 1.422183 1.518060 1.309982 1.291174 1.378537 1.159323 1.323145 1.336080 1.474779 1.401630 1.343187 1.598867 1.353000 1.469133 1.501410 1.698081 1.551286 1.353079 1.535671 1.744681 1.425481 1.629081 1.900831 1.429412 2.111150 2.159810 2.073828 1.846189 1.805294 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2018-04-10T11:20:15.000+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 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 -0.198372 -0.216859 -0.464107 0.493172 0.316651 0.478712 0.462794 -0.395052 -0.395266 -0.379253 -0.382169 -0.357266 -0.468785 -0.276953 0.038004 -0.406988 -0.401448 -0.318941 -0.821578 0.233086 -0.819048 0.236064 0.243769 0.248851 0.267877 0.310006 0.227872 0.262896 0.238852 0.240020 0.245881 0.229270 0.238893 0.228365 0.307118 0.244042 0.266511 0.243379 0.00000 -9.97188 -9.92638 -9.92469 -9.92435 -9.92203 -9.91907 -9.91895 -9.91760 -9.91423 -9.91391 -9.91322 -9.90844 -9.90603 -9.90588 -9.90423 -9.89716 -0.96528 -0.92641 -0.87929 -0.79125 -0.78285 -0.73369 -0.71166 -0.69706 -0.69251 -0.67798 -0.66641 -0.63510 -0.59980 -0.58327 -0.55879 -0.55076 -0.53070 -0.52213 -0.50343 -0.48391 -0.46005 -0.44418 -0.43452 -0.42203 -0.41859 -0.41198 -0.40742 -0.39739 -0.38720 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5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.13253 0.85918 0.97345 0.86846 1.33465 1.04946 0.98065 0.46720 0.22461 0.36714 1.13252 0.85920 0.97347 0.86273 1.26616 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0.21202 1.17459 0.81374 0.78616 0.37202 0.93429 0.85698 0.68731 0.04814 0.04752 0.18755 1.17439 0.81401 0.75014 0.55508 0.91020 0.93325 0.76911 0.06558 0.21286 0.25306 1.17438 0.81402 0.74933 0.56780 0.93787 0.91199 0.76513 0.17743 0.01361 0.24735 1.17435 0.81390 0.74877 0.55297 0.90930 0.93460 0.77825 0.03502 0.09470 0.26857 1.17419 0.81432 0.72332 0.73265 0.89339 0.91391 0.92564 0.17867 0.22444 0.22766 1.17458 0.81418 0.79516 0.24288 0.90939 0.82930 0.72815 0.05625 0.06786 0.15965 1.17419 0.81432 0.72637 0.71966 0.86198 0.93432 0.94236 0.14447 0.21706 0.24555 0.51686 0.25477 0.51488 0.24417 0.51893 0.26444 0.50960 0.21200 0.50464 0.18522 0.51510 0.26333 0.50908 0.21855 0.51640 0.25184 0.51559 0.25244 0.51908 0.27308 0.50680 0.25841 0.50706 0.25901 0.51127 0.26229 0.49674 0.19790 0.50314 0.23522 0.50306 0.23599 0.51109 0.27504 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 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 -0.257321 -0.249436 -0.446165 0.520060 0.296435 0.470609 0.440933 -0.383377 -0.387315 -0.332133 -0.356722 -0.355377 -0.462952 -0.293064 0.091713 -0.437693 -0.358911 -0.310420 -0.808184 0.222588 -0.780264 0.228363 0.240950 0.216629 0.278396 0.310148 0.221576 0.272371 0.231754 0.231976 0.207840 0.234793 0.233927 0.226440 0.305362 0.261644 0.260953 0.213874 0.00000 1.28833278e+00 1.10986693e-01 -5.84967844e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2746 0.2821 -0.1487 3.2901 -69.0342 -127.2184 -129.4506 -30.6903 0.9612 -0.2538 39.5335 -18.6506 -20.8829 -30.6903 0.9612 -0.2538 148.8096 -27.8395 -27.8483 -26.1053 -52.5893 -4.4288 4.0867 -5.4914 -10.0194 1.0365 -11718.9817 -1642.5226 -161.8550 -501.3017 17.6429 -198.8660 40.4641 23.6077 44.8308 -2972.0156 -2755.8832 -308.3660 0.4367 26.4377 66.4581 0 -900.1534289 7.945E-9 9.679E-6 29.3921992,-13.8662783,-15.5259208,-22.8174558,0.7146323,-0.1886825 C01 [X(C18H17N1O2)] 1.2883328 0.1109867 -0.0584968 @ 0.000005377 0.000026556 -0.000008570 -0.000005516 0.000011095 0.000001140 0.000009920 0.000019558 -0.000005235 0.000002958 0.000006994 -0.000002801 -0.000018162 -0.000018717 0.000005761 -0.000011214 -0.000001691 0.000001653 -0.000014666 -0.000035198 0.000005719 0.000000986 -0.000004584 0.000001318 0.000000209 0.000000384 -0.000002887 -0.000013356 0.000024049 -0.000003849 0.000028620 0.000002534 -0.000002977 -0.000000862 -0.000002827 0.000000627 0.000002517 -0.000001255 -0.000001807 -0.000007427 0.000001329 0.000001015 0.000002377 -0.000027069 0.000001242 0.000030525 0.000001646 0.000003781 -0.000013519 0.000033025 -0.000002966 0.000000036 -0.000002206 -0.000000306 0.000010943 0.000017404 -0.000017903 0.000008938 -0.000018771 0.000009041 -0.000003724 -0.000002339 0.000003089 0.000000670 -0.000000076 0.000001292 0.000000267 0.000000976 -0.000005802 0.000000393 -0.000004071 0.000003754 -0.000004703 -0.000000241 -0.000004361 0.000000863 0.000000049 0.000002352 -0.000001146 0.000001754 -0.000004884 0.000002532 -0.000000711 -0.000005926 -0.000006426 -0.000002480 0.000002105 0.000004955 -0.000006642 -0.000003380 0.000001399 -0.000002231 -0.000002978 -0.000003203 -0.000002790 0.000009005 -0.000006267 -0.000003946 0.000008355 0.000000321 -0.000008433 0.000010765 0.000002722 -0.000004605 -0.000001307 -0.000000813 -0.000000989 0.000004242 -0.000002506 0.000003752 0.000001269 -0.000004018 0.000000768 0.000000414 262.19809999999984 AuxInfo=1/0/N:19,21,16,17,8,9,14,10,11,12,13,18,7,20,4,5,6,15,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s4;s4;s5;s5;s6s8;s6s9;s4;s1s5;s7s10;s7s11;s14s15;s7;s2s3;s20;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000292089 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:19,21,16,17,8,9,14,10,11,12,13,18,7,20,4,5,6,15,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s4;s4;s5;s5;s6s8;s6s9;s4;s1s5;s7s10;s7s11;s14s15;s7;s2s3;s20;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12035.inp" -scrdir="/scratch/" chk=000292089-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 000292089 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000070 0.000019 0.094560 0.027991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.045366e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1389.1829051472 244 572 244 74 74 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 38 38 38 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 0 262.19809999999984 AuxInfo=1/0/N:19,21,16,17,8,9,14,10,11,12,13,18,7,20,4,5,6,15,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s4;s4;s5;s5;s6s8;s6s9;s4;s1s5;s7s10;s7s11;s14s15;s7;s2s3;s20;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.544826 0.000000 8.562215 2.350178 0.000000 4.295748 5.367404 4.282787 0.000000 2.409999 9.663794 9.257062 5.127921 0.000000 7.149764 2.992138 1.420407 2.863682 7.858920 0.000000 5.093880 11.739184 11.719096 7.813210 2.870697 10.373049 0.000000 5.286688 4.267874 3.766349 1.426419 5.547765 2.444122 7.953082 0.000000 5.067965 5.382008 3.724846 1.426052 6.324983 2.451086 9.098615 2.437249 0.000000 3.720644 9.314010 9.258203 5.441348 1.420573 7.920816 2.464687 5.493650 6.784438 0.000000 2.805794 11.067843 10.574403 6.365909 1.422999 9.163766 2.461475 6.910824 7.457300 2.439229 0.000000 6.637107 2.914120 2.502410 2.476070 6.941323 1.424917 9.275047 1.403796 2.828684 6.811648 8.311745 0.000000 6.459021 4.392291 2.430759 2.466865 7.578656 1.422423 10.279527 2.813522 1.403156 7.894810 8.772148 2.457252 0.000000 2.837151 6.748125 5.744307 1.463361 3.839571 4.326239 6.639635 2.548930 2.487484 4.405611 4.986230 3.834053 3.787084 0.000000 1.279024 8.829858 8.133375 3.881449 1.504812 6.714934 4.373928 4.579589 4.952403 2.584491 2.506750 5.978653 6.267274 2.480356 0.000000 4.870489 10.423249 10.542397 6.833879 2.461091 9.235973 1.417597 6.794597 8.189469 1.411519 2.812366 8.064429 9.276713 5.816685 3.867699 0.000000 4.210199 12.009239 11.708102 7.584444 2.460727 10.314852 1.422947 7.977657 8.748658 2.816335 1.404596 9.359243 10.027236 6.262301 3.812436 2.434360 0.000000 2.406128 7.344723 6.713532 2.546617 2.582170 5.303371 5.304684 3.099068 3.794281 3.034371 3.861118 4.500954 5.004337 1.372021 1.485168 4.445501 5.040950 0.000000 6.574960 12.963859 13.091099 9.279387 4.387975 11.770928 1.517293 9.334396 10.586998 3.859554 3.850865 10.618917 11.741691 8.140579 5.890875 2.558845 2.555932 6.794485 0.000000 9.594869 1.264934 1.401188 5.306377 10.021660 2.545211 12.299350 4.479871 4.985680 9.841681 11.390654 3.080530 3.778581 6.758025 9.030518 11.041006 12.434386 7.563721 13.598211 0.000000 10.989243 2.444098 2.464098 6.694630 11.519816 3.845729 13.824492 5.972210 6.185151 11.365514 12.877522 4.583553 4.856076 8.157201 10.487703 12.567779 13.942768 9.033899 15.125058 1.527040 0.000000 5.200901 4.683489 4.648071 2.186867 4.983492 3.427841 7.155165 1.095373 3.436495 4.697391 6.393550 2.150855 3.908796 2.795123 4.274676 5.920185 7.332794 2.823512 8.476391 5.145385 6.669879 0.000000 4.785084 6.418167 4.594887 2.180863 6.416955 3.441669 9.267454 3.433509 1.096328 7.087182 7.398411 3.925009 2.165068 2.684464 4.950857 8.497417 8.752662 4.055892 10.779062 5.924474 7.015564 4.348503 0.000000 4.106401 8.301715 8.390104 4.829776 2.193959 7.098360 3.441155 4.655637 6.231431 1.094487 3.443323 5.908419 7.222055 4.032277 2.843193 2.158676 3.910428 2.715550 4.716885 8.888277 10.414786 3.764580 6.684970 0.000000 2.419183 11.472643 10.761364 6.485555 2.160464 9.341079 3.461044 7.232166 7.418696 3.421061 1.095084 8.632270 8.787504 5.038342 2.655639 3.907219 2.185507 4.134583 4.739862 11.683150 13.134451 6.863918 7.199522 4.338423 0.000000 7.454332 2.193051 2.742331 3.468264 7.471292 2.175395 9.583914 2.180830 3.919711 7.143990 8.877023 1.091117 3.441522 4.726675 6.671532 8.294022 9.819548 5.188475 10.846415 2.783426 4.300317 2.490547 5.016018 6.153582 9.302691 0.000000 7.165109 4.903260 2.644646 3.456600 8.490635 2.187745 11.245724 3.911210 2.168415 8.895715 9.621936 3.453852 1.097695 4.655482 7.118787 10.289864 10.917070 5.944374 12.724294 4.042841 4.816830 5.006490 2.488204 8.265812 9.548633 4.349935 0.000000 2.432540 7.552850 6.276824 2.191073 4.110459 4.896724 6.980582 3.503186 2.659158 4.965491 5.018926 4.667007 4.060868 1.100584 2.613479 6.347904 6.384591 2.095933 8.497803 7.417160 8.734775 3.876930 2.384801 4.796092 4.830155 5.639969 4.732798 0.000000 5.844058 10.362676 10.724682 7.301200 3.449306 9.485805 2.175867 7.052538 8.701495 2.172190 3.908881 8.223758 9.683567 6.445773 4.753158 1.096532 3.430839 5.088005 2.764220 11.089556 12.609012 6.081124 9.121529 2.471825 5.003674 8.310161 10.733996 7.099548 0.000000 4.846449 13.071542 12.701187 8.523019 3.450552 11.297722 2.180679 8.996333 9.625585 3.913411 2.168529 10.387281 10.938773 7.153956 4.675147 3.430208 1.097088 5.998724 2.756582 13.466742 14.967999 8.389775 9.544835 5.007510 2.518999 10.879577 11.789598 7.160585 4.340157 0.000000 3.369387 6.888439 6.611235 2.836046 2.775682 5.256183 5.117098 2.848141 4.236436 2.672854 4.186050 4.210374 5.253279 2.147878 2.229825 4.029488 5.153748 1.094286 6.530259 7.281334 8.792766 2.208263 4.728594 2.000010 4.700920 4.695724 6.282905 3.085863 4.468536 6.196553 0.000000 6.945537 13.632496 13.707026 9.842925 4.895385 12.376359 2.176711 9.957423 11.117918 4.500411 4.210862 11.254681 12.299309 8.664312 6.364668 3.283467 2.885260 7.346685 1.106506 14.243434 15.766494 9.129807 11.260204 5.382846 4.987709 11.510371 13.260821 8.956435 3.521187 2.829261 7.150509 0.000000 6.953205 13.605263 13.693930 9.837301 4.895902 12.364719 2.176742 9.939939 11.119302 4.513529 4.198334 11.235230 12.297063 8.663754 6.366025 3.301359 2.865767 7.340789 1.106191 14.223475 15.748780 9.104062 11.269555 5.404110 4.969417 11.483426 13.263012 8.964550 3.551033 2.792654 7.133344 1.777966 0.000000 7.230347 12.770925 13.096018 9.496011 4.906693 11.827489 2.180536 9.384592 10.856882 4.076971 4.641258 10.598666 11.930030 8.476423 6.398242 2.667889 3.476343 7.106690 1.103198 13.493495 15.014730 8.449134 11.152831 4.735939 5.617943 10.715407 12.951712 8.956513 2.411225 3.827774 6.677384 1.785635 1.786290 0.000000 8.958054 3.222964 1.022620 4.778779 9.872857 2.073609 12.434852 4.517708 3.935481 9.987461 11.142130 3.380905 2.535517 6.205496 8.659619 11.308509 12.333053 7.297405 13.840909 2.064754 2.526720 5.482152 4.619947 9.171302 11.242064 3.746119 2.299523 6.585010 11.552903 13.293541 7.319101 14.436196 14.428146 13.900072 0.000000 11.579489 2.742857 3.204266 7.305827 12.023123 4.514869 14.254429 6.509533 6.865197 11.813935 13.388496 5.123471 5.568584 8.755746 11.038072 12.979196 14.419719 9.577806 15.523162 2.153974 1.103401 7.133554 7.713573 10.846026 13.676785 4.724803 5.560215 9.368276 12.975399 15.452846 9.282201 16.219856 16.104093 15.374002 3.319910 0.000000 11.558340 2.763923 3.182254 7.282231 12.002049 4.492743 14.233687 6.495731 6.833825 11.784470 13.374835 5.113056 5.536221 8.731411 11.016854 12.950707 14.405749 9.557227 15.502630 2.154727 1.103777 7.126368 7.677616 10.807591 13.668362 4.726904 5.521540 9.340334 12.941043 15.443639 9.266368 16.102789 16.182444 15.351297 3.286367 1.775711 0.000000 11.078561 3.367129 2.574514 6.831002 11.831259 3.985170 14.266908 6.323208 6.101858 11.803391 13.147419 4.998872 4.709404 8.284814 10.698456 13.062291 14.281037 9.286595 15.617619 2.220266 1.103884 7.144500 6.800856 10.905036 13.315932 4.937655 4.423113 8.735954 13.185525 15.275545 9.171337 16.239871 16.224456 15.576878 2.182738 1.794738 1.794479 0.000000 C18H17NO2 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 0 262.19809999999984 AuxInfo=1/0/N:19,21,16,17,8,9,14,10,11,12,13,18,7,20,4,5,6,15,3,2,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s4;s4;s5;s5;s6s8;s6s9;s4;s1s5;s7s10;s7s11;s14s15;s7;s2s3;s20;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s19;s19;s3;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8763055 0.0848018 0.0774029 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= 12880 NPrTT= 66195 LenC2= 9749 LenP2D= 30824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.41D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 226 226 226 226 226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -899.747833815818 -899.615948498145 0.131885317673 -899.994271932591 -0.378323434446 -900.058233653225 -0.063961720634 -900.137248226273 -0.079014573048 -900.149861021784 -0.012612795511 -900.153010983444 -0.003149961660 -900.153274743944 -0.000263760500 -900.153362886522 -0.000088142578 -900.153431100353 -0.000068213832 -900.153429596552 0.000001503801 -900.153431572347 -0.000001975795 -900.153431565601 0.000000006747 -900.153431601890 -0.000000036289 -900.153431609276 -0.000000007386 -900.153431609673 -0.000000000398 -900.153431609741 -0.000000000068 -900.153431609737 0.000000000004 -900.153431610 18 8.956046819955e+02 -4.873956876165e+03 1.689015857413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085371. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 1.59D+03 3.35D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 3.07D+02 4.28D+00. 114 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.05D+00 9.10D-02. 114 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 6.70D-04 3.04D-03. 83 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.11D-07 2.96D-05. 16 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 6.63D-12 3.12D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.13D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 557 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 498.074 0.053 220.991 1.363 -0.318 90.925 827.332 -18.942 508.357 3.964 -0.685 137.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2588.700S 2018-04-10T11:31:16.000+02:00 -18.75053 -18.73367 -14.06046 -10.02278 -9.97534 -9.97188 -9.92638 -9.92470 -9.92435 -9.92203 -9.91907 -9.91895 -9.91760 -9.91423 -9.91391 -9.91322 -9.90844 -9.90603 -9.90588 -9.90423 -9.89716 -0.96528 -0.92641 -0.87929 -0.79126 -0.78285 -0.73369 -0.71166 -0.69706 -0.69251 -0.67798 -0.66642 -0.63510 -0.59980 -0.58327 -0.55879 -0.55076 -0.53070 -0.52213 -0.50343 -0.48391 -0.46005 -0.44418 -0.43452 -0.42203 -0.41860 -0.41198 -0.40742 -0.39739 -0.38720 -0.38339 -0.37831 -0.37440 -0.37086 -0.36853 -0.36197 -0.35856 -0.35339 -0.34247 -0.33968 -0.33252 -0.32603 -0.31039 -0.30869 -0.30709 -0.29363 -0.29198 -0.24710 -0.24176 -0.23006 -0.21948 -0.21730 -0.19790 -0.19222 -0.10861 -0.06379 -0.05115 -0.04187 -0.03270 0.00255 0.03197 0.04031 0.07259 0.07945 0.09511 0.09848 0.10116 0.10481 0.11452 0.11540 0.12757 0.13162 0.13612 0.14735 0.15002 0.15189 0.15571 0.15684 0.16297 0.17380 0.17523 0.17711 0.18732 0.19226 0.20011 0.20772 0.21678 0.23316 0.23550 0.24048 0.24416 0.24559 0.25157 0.25368 0.26403 0.26637 0.26917 0.27489 0.27698 0.27911 0.28827 0.29740 0.30552 0.31707 0.31762 0.31952 0.32899 0.32973 0.33128 0.33760 0.34607 0.34641 0.35509 0.36263 0.36768 0.37126 0.37961 0.38238 0.38515 0.38948 0.39257 0.39842 0.40011 0.40671 0.40979 0.41853 0.42508 0.43086 0.43244 0.43356 0.44452 0.45884 0.47401 0.47935 0.48563 0.49065 0.49904 0.49999 0.51845 0.52185 0.52887 0.54381 0.55777 0.57478 0.57959 0.60297 0.61146 0.62379 0.63200 0.64792 0.65492 0.66835 0.68073 0.69731 0.71812 0.73777 0.74199 0.75932 0.76417 0.78814 0.79329 0.81215 0.82759 0.84120 0.85085 0.89307 0.89946 0.91250 0.92295 0.92997 0.94403 0.95504 0.95954 0.96836 0.99345 1.00338 1.02836 1.03877 1.04294 1.04935 1.05322 1.06027 1.07675 1.08798 1.09602 1.13094 1.14647 1.16688 1.19165 1.20425 1.22346 1.23121 1.27146 1.28096 1.32970 1.35773 1.39538 1.40058 1.45279 1.46052 1.52745 1.67112 1.68602 22.26435 22.38867 22.39870 22.49051 22.51708 22.56268 22.57032 22.57135 22.59292 22.59940 22.63717 22.65151 22.70284 22.71520 22.72750 22.75905 22.78630 22.79386 31.47545 41.53028 41.56520 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 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 -0.257332 -0.249449 -0.446182 0.520064 0.296467 0.470585 0.440922 -0.383390 -0.387313 -0.332127 -0.356738 -0.355367 -0.462929 -0.293082 0.091764 -0.437715 -0.358925 -0.310409 -0.808185 0.222614 -0.780237 0.228366 0.240953 0.216599 0.278399 0.310146 0.221571 0.272378 0.231760 0.231985 0.207829 0.234791 0.233930 0.226442 0.305365 0.261632 0.260950 0.213867 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 O O N C C C C C C C C C C C C C C C C C C -0.257332 -0.249449 -0.140817 0.520064 0.296467 0.470585 0.440922 -0.155024 -0.146360 -0.115528 -0.078339 -0.045221 -0.241358 -0.020704 0.091764 -0.205955 -0.126940 -0.102580 -0.113022 0.222614 -0.043788 0.00000 1.28778836e+00 -1.23267961e-01 4.61978757e-02 4.98073926e+02 5.25121020e-02 2.20991441e+02 1.36256518e+00 -3.18053627e-01 9.09248120e+01 -0.0009 -0.0004 0.0009 3.6429 5.2585 8.7970 15.9367 26.3027 31.7457 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 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 14.9758 26.0826 31.6935 36.1439 36.5825 50.3363 70.8194 94.3846 112.9630 118.6264 147.5046 177.2741 192.3926 227.1044 272.0200 283.5162 329.8133 345.1339 355.2235 380.3772 402.4708 413.9768 415.8700 478.1793 503.0205 524.0701 528.8739 587.1634 595.2936 628.0090 634.7808 639.4634 654.0257 674.9265 729.4863 752.2257 756.4334 803.1732 825.3270 832.9954 835.8271 856.3760 864.7676 881.2311 889.5635 931.2520 955.5921 961.1632 984.1589 992.8825 998.8387 1003.8718 1006.5694 1009.6789 1015.1961 1034.0200 1039.5569 1048.3939 1121.0255 1126.6919 1187.0186 1194.2885 1215.3672 1219.8468 1224.0431 1230.1626 1269.7237 1294.1525 1306.1815 1326.0575 1340.1789 1370.3597 1374.1731 1389.8538 1399.3394 1411.0498 1426.5575 1448.6509 1469.4345 1470.0219 1471.4778 1487.6542 1501.3943 1509.3383 1516.4428 1577.0479 1580.5401 1616.0570 1620.8036 1629.0387 1637.5324 2978.0260 2996.1512 3056.2617 3087.0617 3093.5486 3097.0714 3100.0407 3111.9401 3122.1079 3124.9798 3140.8278 3144.0467 3147.5453 3157.0731 3161.3658 3195.6471 3531.1538 3.6058 3.7053 1.3382 1.3777 2.5099 3.1358 4.0784 4.2077 4.4326 5.2963 2.9838 6.9880 4.5280 3.5458 5.3912 3.8840 6.0261 3.4239 4.2108 3.7099 2.7977 2.8964 4.9210 2.8046 4.5298 2.4289 4.5391 5.6712 3.1442 6.0425 6.9380 5.9966 1.1833 3.5572 2.7539 3.0315 5.6521 5.2430 1.4242 5.2346 1.4938 1.3344 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