Gaussian 09 GINC-KIMIK2075 CBGUSER 000228657 EM64L-G09RevD.01 6-Jan-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 198.15589999999992 0 1 AuxInfo=1/0/N:14,12,13,7,5,10,11,15,16,4,3,6,8,9,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:37O1NCCCC3CC3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s4;s3;;s1s2s8;s6;s6;s4;s4;s5;s8s10;s8s11;s3;s4;s5;s5;s2;s7;s7;s7;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20256.inp" -scrdir="/scratch/" chk=000228657.chk nprocshared=4 mem=3GB #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 000228657 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 16 14 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 1 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 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 1.0078250 0 2 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 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 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 9 3 9 21 5 7 17 6 12 13 18 14 19 20 10 11 22 23 24 9 15 16 15 25 16 26 27 28 29 30 31 32 33 34 35 36 37 1.221 1.4896 1.3949 1.0129 1.545 1.5335 1.1272 1.5177 1.5336 1.5334 1.1217 1.5248 1.1063 1.1083 1.404 1.404 1.0977 1.0945 1.0959 1.4986 1.4017 1.3998 1.3953 1.089 1.3965 1.0886 1.0957 1.0955 1.096 1.0965 1.0953 1.0958 1.0977 1.0969 1.0951 1.0918 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 2 2 2 5 5 7 6 6 6 12 12 13 3 3 3 14 14 19 4 4 10 3 3 3 22 22 23 9 9 15 1 1 2 6 6 15 6 6 16 4 4 4 27 27 28 4 4 4 30 30 31 5 5 5 33 33 34 8 8 10 8 8 11 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 21 21 5 7 17 7 17 17 12 13 18 13 18 18 14 19 20 19 20 20 10 11 11 22 23 24 23 24 24 15 16 16 2 8 8 15 25 25 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 10 36 36 11 37 37 121.566 117.06 121.3688 110.1361 109.1928 107.7027 110.9069 109.4508 109.3886 110.4819 110.3545 108.9102 111.4783 107.7509 107.756 112.0173 110.4996 108.8667 110.0807 109.609 105.5534 121.037 119.6539 119.3085 111.0416 112.5878 110.9889 107.3831 107.0583 107.5251 118.6483 121.2774 120.0448 121.3758 123.8048 114.8093 120.4097 119.871 119.7179 120.4247 120.0767 119.4979 111.97 111.0943 111.2638 107.2771 107.3267 107.6863 111.226 111.1646 111.9979 107.6856 107.2014 107.339 111.6249 111.6635 111.3756 106.6858 107.5582 107.6854 119.9154 119.6903 120.3918 119.8901 120.2571 119.8482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 21 21 21 3 3 21 21 2 2 2 7 7 7 17 17 17 2 2 2 5 5 5 17 17 17 12 12 13 13 18 18 6 6 6 13 13 13 18 18 18 6 6 6 12 12 12 18 18 18 3 3 3 19 19 19 20 20 20 4 4 11 11 4 4 10 10 15 15 16 16 9 9 16 16 9 9 15 15 6 6 25 25 6 6 26 26 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 3 3 3 3 3 3 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 5 7 17 5 7 17 1 8 1 8 14 19 20 14 19 20 14 19 20 22 23 24 22 23 24 22 23 24 10 11 10 11 10 11 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 25 15 25 16 26 16 26 1 2 1 2 10 36 10 36 11 37 11 37 8 36 8 36 8 37 8 37 116.7641 -121.2247 -2.5332 -62.4146 59.5966 178.2881 2.4085 -178.7042 -178.4481 0.4392 -70.0004 53.1323 168.6177 169.0093 -67.858 47.6274 48.2265 171.3592 -73.1554 55.8692 -64.5774 174.8309 177.4147 56.968 -63.6236 -61.7658 177.7876 57.1959 61.4647 -118.8289 -62.278 117.4285 179.6277 -0.6659 -64.5492 175.5254 55.5564 58.5426 -61.3828 178.6481 176.5809 56.6555 -63.3136 -55.3348 -175.3247 64.6037 -178.4992 61.5109 -58.5607 63.4656 -56.5244 -176.596 -58.9967 60.3308 -179.2386 177.6344 -63.038 57.3926 61.9569 -178.7156 -58.285 179.7918 0.2304 0.0844 -179.477 179.952 -0.3508 -0.3365 179.3608 51.9412 -126.9155 -126.0833 55.0599 -179.0596 0.357 -1.01 178.4067 178.7567 -0.4573 0.7594 -178.4546 0.5867 -178.8258 -179.8512 0.7363 -0.0847 179.1325 -179.7837 -0.5665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 222 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8434 LenP2D= 27202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.55D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00189 0.00294 0.00321 0.00332 0.00341 0.00451 0.00552 0.01048 0.01400 0.01722 0.01804 0.02025 0.02082 0.02097 0.02102 0.02117 0.02158 0.02254 0.03615 0.03807 0.03905 0.04754 0.04810 0.04826 0.04890 0.05393 0.05471 0.05504 0.05523 0.05539 0.05545 0.05594 0.05600 0.05616 0.06103 0.08490 0.12286 0.14137 0.15468 0.15635 0.15857 0.15982 0.15999 0.16000 0.16000 0.16000 0.16005 0.16006 0.16017 0.16036 0.16041 0.16047 0.16124 0.16132 0.16216 0.17326 0.18030 0.18241 0.21996 0.22011 0.22324 0.22987 0.24116 0.24525 0.25032 0.25519 0.26918 0.28332 0.28688 0.29173 0.29529 0.30025 0.30807 0.31334 0.31678 0.32799 0.33029 0.33694 0.33760 0.33961 0.34004 0.34076 0.34097 0.34147 0.34165 0.34170 0.34193 0.34210 0.34231 0.34284 0.34608 0.34792 0.34903 0.34952 0.35258 0.41625 0.41899 0.44974 0.45349 0.45547 0.46066 0.46677 0.48700 0.85542 RFO step: Lambda=-1.52367603D-08. 1 2 0.00157450 0.00000100 0.00000059 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.40794 2.79477 2.62147 1.93090 2.92992 2.92346 2.08920 2.89198 2.93351 2.93407 2.09550 2.91513 2.09991 2.09320 2.68586 2.67882 2.08548 2.09248 2.08901 2.85163 2.68076 2.68024 2.65900 2.07223 2.66836 2.07319 2.08966 2.08968 2.08783 2.08769 2.08974 2.08955 2.08912 2.08833 2.08862 2.06928 2.07366 2.14493 2.05050 2.08067 1.92944 1.93163 1.83379 1.95478 1.91068 1.89932 1.94717 1.94506 1.87726 1.93404 1.87840 1.87839 1.98137 1.90518 1.88235 1.92203 1.91644 1.85159 2.11738 2.10825 2.05751 1.92836 1.94087 1.92853 1.89229 1.88971 1.88252 2.05160 2.16269 2.06867 2.12970 2.12169 2.03176 2.11358 2.08938 2.08023 2.11664 2.08052 2.08598 1.93856 1.92837 1.94198 1.88067 1.88133 1.89081 1.94159 1.92868 1.93747 1.89128 1.88106 1.88172 1.93481 1.93888 1.94147 1.87442 1.88483 1.88694 2.10760 2.05579 2.11978 2.10220 2.11000 2.07029 2.30441 -1.80261 0.24474 -0.96600 1.21016 -3.02567 0.00960 -3.14035 -3.00105 0.13218 -1.09671 1.05463 3.05897 3.02356 -1.10828 0.89606 0.91529 3.06663 -1.21221 0.98431 -1.11790 3.07524 -3.13719 1.04379 -1.04625 -1.02235 -3.12456 1.06858 1.07212 -2.08059 -1.09995 2.03052 3.12829 -0.02443 -1.09776 3.09930 0.99820 1.08047 -1.00565 -3.10675 3.12995 1.04383 -1.05727 -0.99998 -3.10162 1.09464 3.10377 1.00214 -1.08479 1.05429 -1.04735 -3.13427 -1.06657 1.01615 3.11909 3.07454 -1.12593 0.97701 1.04185 3.12457 -1.05568 3.13712 -0.00254 0.00634 -3.13332 -3.14137 -0.01012 -0.01053 3.12072 0.31688 -2.81639 -2.80147 0.34844 -3.13997 -0.00605 -0.02032 3.11359 3.13426 0.03322 0.01612 -3.08493 0.00919 -3.12444 -3.13433 0.01523 -0.00073 3.10122 -3.13195 -0.03000 -0.00007 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 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 -0.00001 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 -0.00001 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 0.00000 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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0.00000 0.00007 0.00002 0.00002 -0.00006 -0.00001 -0.00004 -0.00002 0.00006 -0.00006 0.00000 -0.00001 0.00003 0.00004 -0.00004 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00006 0.00005 0.00000 0.00002 -0.00002 -0.00183 -0.00181 -0.00179 -0.00247 -0.00245 -0.00244 -0.00048 -0.00044 0.00019 0.00023 0.00021 0.00018 0.00019 0.00025 0.00022 0.00024 0.00017 0.00014 0.00015 0.00042 0.00045 0.00049 0.00051 0.00054 0.00059 0.00051 0.00054 0.00058 -0.00059 -0.00080 -0.00061 -0.00082 -0.00053 -0.00074 -0.00038 -0.00036 -0.00034 -0.00047 -0.00045 -0.00043 -0.00043 -0.00041 -0.00039 -0.00024 -0.00026 -0.00030 -0.00029 -0.00032 -0.00035 -0.00033 -0.00035 -0.00039 0.00038 0.00037 0.00037 0.00039 0.00038 0.00038 0.00038 0.00036 0.00036 -0.00012 -0.00012 0.00009 0.00008 0.00013 0.00010 -0.00007 -0.00010 0.00034 0.00030 0.00033 0.00029 -0.00007 -0.00008 -0.00006 -0.00007 0.00008 0.00014 0.00007 0.00013 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00006 0.00002 -0.00003 2.40783 2.79486 2.62155 1.93090 2.92989 2.92345 2.08919 2.89203 2.93343 2.93411 2.09549 2.91511 2.09991 2.09321 2.68588 2.67881 2.08549 2.09251 2.08901 2.85169 2.68082 2.68020 2.65899 2.07223 2.66839 2.07319 2.08967 2.08969 2.08784 2.08770 2.08975 2.08955 2.08913 2.08833 2.08863 2.06928 2.07366 2.14495 2.05038 2.08070 1.92958 1.93152 1.83372 1.95478 1.91062 1.89941 1.94727 1.94491 1.87725 1.93408 1.87841 1.87840 1.98136 1.90519 1.88234 1.92200 1.91646 1.85160 2.11737 2.10825 2.05752 1.92843 1.94087 1.92861 1.89223 1.88970 1.88245 2.05152 2.16278 2.06866 2.12972 2.12175 2.03168 2.11356 2.08937 2.08025 2.11664 2.08052 2.08598 1.93863 1.92839 1.94200 1.88061 1.88131 1.89078 1.94157 1.92873 1.93740 1.89128 1.88105 1.88175 1.93485 1.93884 1.94148 1.87441 1.88482 1.88695 2.10760 2.05573 2.11983 2.10219 2.11002 2.07028 2.30258 -1.80442 0.24295 -0.96847 1.20771 -3.02810 0.00912 -3.14079 -3.00086 0.13241 -1.09650 1.05481 3.05917 3.02381 -1.10806 0.89630 0.91546 3.06677 -1.21206 0.98473 -1.11745 3.07573 -3.13667 1.04433 -1.04567 -1.02184 -3.12402 1.06917 1.07153 -2.08140 -1.10056 2.02970 3.12775 -0.02517 -1.09814 3.09894 0.99786 1.08000 -1.00610 -3.10718 3.12952 1.04341 -1.05767 -1.00022 -3.10188 1.09434 3.10348 1.00182 -1.08514 1.05396 -1.04770 -3.13466 -1.06618 1.01651 3.11945 3.07493 -1.12556 0.97738 1.04223 3.12493 -1.05531 3.13700 -0.00265 0.00642 -3.13323 -3.14125 -0.01002 -0.01061 3.12062 0.31722 -2.81609 -2.80114 0.34873 -3.14004 -0.00614 -0.02038 3.11352 3.13434 0.03336 0.01619 -3.08479 0.00917 -3.12444 -3.13435 0.01522 -0.00074 3.10116 -3.13193 -0.03003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000007 0.006133 0.001575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.898464e-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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 9 3 9 21 5 7 17 6 12 13 18 14 19 20 10 11 22 23 24 9 15 16 15 25 16 26 27 28 29 30 31 32 33 34 35 36 37 1.2742 1.4789 1.3872 1.0218 1.5504 1.547 1.1056 1.5304 1.5523 1.5526 1.1089 1.5426 1.1112 1.1077 1.4213 1.4176 1.1036 1.1073 1.1055 1.509 1.4186 1.4183 1.4071 1.0966 1.412 1.0971 1.1058 1.1058 1.1048 1.1048 1.1058 1.1057 1.1055 1.1051 1.1053 1.095 1.0973 -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|-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 3 3 9 2 2 2 5 5 7 6 6 6 12 12 13 3 3 3 14 14 19 4 4 10 3 3 3 22 22 23 9 9 15 1 1 2 6 6 15 6 6 16 4 4 4 27 27 28 4 4 4 30 30 31 5 5 5 33 33 34 8 8 10 8 8 11 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 21 21 5 7 17 7 17 17 12 13 18 13 18 18 14 19 20 19 20 20 10 11 11 22 23 24 23 24 24 15 16 16 2 8 8 15 25 25 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 10 36 36 11 37 37 122.8956 117.4851 119.2134 110.5489 110.6745 105.0682 112.0007 109.4737 108.8229 111.5647 111.4435 107.559 110.8124 107.6244 107.6236 113.5242 109.1585 107.8509 110.124 109.8039 106.0884 121.3167 120.7937 117.8867 110.4869 111.2035 110.4968 108.4201 108.2725 107.8603 117.5482 123.913 118.5258 122.023 121.5639 116.4113 121.099 119.7127 119.1883 121.2743 119.2052 119.5179 111.0714 110.4876 111.2674 107.7545 107.792 108.3356 111.2448 110.505 111.0086 108.3625 107.7766 107.8149 110.8567 111.0896 111.2378 107.3964 107.993 108.1136 120.7564 117.7878 121.4542 120.447 120.8943 118.619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 21 21 21 3 3 21 21 2 2 2 7 7 7 17 17 17 2 2 2 5 5 5 17 17 17 12 12 13 13 18 18 6 6 6 13 13 13 18 18 18 6 6 6 12 12 12 18 18 18 3 3 3 19 19 19 20 20 20 4 4 11 11 4 4 10 10 15 15 16 16 9 9 16 16 9 9 15 15 6 6 25 25 6 6 26 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 3 3 3 3 3 3 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 5 7 17 5 7 17 1 8 1 8 14 19 20 14 19 20 14 19 20 22 23 24 22 23 24 22 23 24 10 11 10 11 10 11 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 25 15 25 16 26 16 26 1 2 1 2 10 36 10 36 11 37 11 37 8 36 8 36 8 37 8 132.0328 -103.2821 14.0228 -55.3479 69.3373 -173.3578 0.55 -179.929 -171.9476 7.5735 -62.8369 60.4259 175.2663 173.2373 -63.5 51.3405 52.4424 175.7051 -69.4545 56.397 -64.051 176.1985 -179.7475 59.8045 -59.946 -58.5762 -179.0242 61.2253 61.4281 -119.2093 -63.0224 116.3402 179.2375 -1.3998 -62.897 177.5771 57.1928 61.9067 -57.6193 -178.0036 179.3329 59.8069 -60.5773 -57.2947 -177.7095 62.7183 177.833 57.4182 -62.154 60.4063 -60.0085 -179.5807 -61.1098 58.2209 178.7104 176.1581 -64.5113 55.9783 59.6939 179.0245 -60.4859 179.7436 -0.1453 0.363 -179.5259 -179.9874 -0.5799 -0.6034 178.804 18.1561 -161.3673 -160.5127 19.9639 -179.9069 -0.3469 -1.1643 178.3957 179.5801 1.9033 0.9235 -176.7534 0.5266 -179.0171 -179.5839 0.8724 -0.0421 177.687 -179.4477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:14,12,13,7,5,10,11,15,16,4,3,6,8,9,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:37O1NCCCC3CC3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s4;s3;;s1s2s8;s6;s6;s4;s4;s5;s8s10;s8s11;s3;s4;s5;s5;s2;s7;s7;s7;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282604 0.000000 2.819979 1.489629 0.000000 6.561268 6.551936 8.036034 0.000000 3.898325 2.488110 1.545025 8.719907 0.000000 5.068292 5.070179 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6.050139 5.248386 3.103284 8.951935 2.651157 3.052002 2.770562 1.793393 0.000000 4.453825 3.446627 2.193851 9.916729 2.823590 8.430455 1.105455 5.707051 4.374387 7.972869 7.668087 10.409203 10.864183 4.224509 6.686083 6.312695 2.524256 10.188604 3.215306 2.514772 3.881503 1.790236 1.788565 0.000000 4.902750 5.846816 7.158322 2.782991 8.243297 2.183479 7.782701 3.442569 4.668864 1.096579 3.430613 3.021657 3.047135 8.187181 2.165022 3.912339 7.113231 3.838354 8.443247 9.198844 5.959367 7.251575 8.053268 8.771358 0.000000 5.837191 5.015392 6.449497 2.759562 6.855896 2.175033 7.216276 3.446269 4.753759 3.428236 1.097083 3.879748 3.836579 6.730797 3.908508 2.173457 6.967401 2.324979 6.536879 7.952434 4.435270 7.225902 6.998729 8.280811 4.341382 0.000000 7.022652 7.479960 8.875647 2.206105 9.908858 2.839787 9.298711 5.167550 6.543612 2.914219 4.124805 1.105801 2.831707 9.985395 4.202917 5.122474 9.043514 3.096248 9.883966 10.903423 7.313259 8.751840 9.329217 10.355444 2.437382 4.597815 0.000000 8.364273 8.481062 9.934670 2.198688 10.795495 3.507703 10.400418 6.238360 7.708057 4.183401 4.534841 1.105810 2.788272 10.808579 5.530681 5.805676 10.227817 2.503000 10.627817 11.840038 8.140553 9.969981 10.291215 11.490895 3.950268 4.587035 1.786442 0.000000 7.239312 7.132397 8.551563 2.207854 9.467980 2.797487 8.861342 5.095449 6.488109 3.449503 3.592839 1.104833 3.525191 9.676988 4.564816 4.676653 8.933717 2.519259 9.249418 10.476050 6.735917 8.413639 8.684309 9.954627 3.521661 3.770154 1.786080 1.792246 0.000000 7.026402 7.358774 8.762615 2.207777 9.333756 2.795819 9.744426 5.092908 6.480418 3.469308 3.553172 3.524842 1.104760 8.829156 4.573661 4.644823 8.862744 2.518021 9.359868 10.410862 7.208683 9.559818 9.855937 10.757755 3.561247 3.693009 3.853601 3.800355 4.383839 0.000000 8.256158 8.593254 10.041380 2.199195 10.727304 3.506809 10.851942 6.236604 7.703580 4.191327 4.517535 2.787040 1.105842 10.376157 5.533447 5.791250 10.191039 2.504867 10.684939 11.806615 8.374259 10.555837 10.890651 11.906031 3.968244 4.552299 3.161054 2.561869 3.800547 1.792515 0.000000 6.884750 7.606898 8.994586 2.205527 9.826345 2.835378 9.815198 5.161069 6.533785 2.923713 4.100578 2.832827 1.105740 9.491813 4.203593 5.100660 8.995716 3.095879 9.942213 10.860438 7.577235 9.434042 10.006062 10.826769 2.467596 4.557355 2.660004 3.165750 3.853688 1.785796 1.787105 0.000000 4.057312 3.471868 2.863114 9.138260 2.194580 7.699841 4.251184 5.145949 4.010063 7.407609 6.835346 10.198451 9.595034 1.105516 6.225764 5.528674 2.605974 9.328260 3.111666 2.531757 4.052779 4.948074 4.839170 4.389059 8.275538 7.345990 10.257075 11.200788 10.130444 9.064683 10.653737 9.627873 0.000000 3.951361 2.736769 2.844146 7.765315 2.197211 6.392529 4.310646 4.123140 3.381921 6.371699 5.360401 8.891529 8.312337 1.105096 5.374127 4.120072 3.093642 7.819867 2.572984 3.108014 2.952346 4.990985 4.589314 4.818716 7.348554 5.730418 9.096932 9.847802 8.796384 7.765548 9.328029 8.503752 1.781553 0.000000 5.363597 4.045497 3.545902 9.492678 2.199198 8.140515 4.761214 5.841403 4.937161 8.146156 7.039001 10.613707 10.057162 1.105250 7.111708 5.804985 3.808308 9.474645 2.520748 2.542426 4.210584 5.675994 4.975648 4.914576 9.124533 7.298985 10.849460 11.560934 10.461084 9.472173 11.052240 10.278760 1.788468 1.789495 0.000000 2.502233 3.994017 5.058322 4.759686 6.300325 3.461975 5.694872 2.158670 2.652831 2.187908 3.906214 5.197465 5.198960 6.359559 1.095015 3.420256 4.816151 5.590631 6.717279 7.130556 4.460903 5.133242 6.199698 6.576069 2.513408 5.003052 4.736342 6.247999 5.332003 5.336910 6.248323 4.734431 6.289161 5.735526 7.404992 0.000000 4.069348 2.686532 4.042556 4.727036 4.380081 3.446146 4.938502 2.194088 2.840953 3.912221 2.163866 5.720525 5.676498 4.372175 3.443120 1.097332 4.642543 4.661993 4.121713 5.475955 2.080464 5.138391 4.796565 5.950679 5.008698 2.478346 6.118159 6.647216 5.483821 5.405332 6.610599 6.071628 5.044782 3.471579 5.027734 4.337263 0.000000 1.2943597 0.1944775 0.1885399 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= 197 197 197 197 197 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8396 LenP2D= 26990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.72D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -674.756855157985 -674.783690327624 -0.026835169639 -675.019543735864 -0.235853408240 -674.025883420060 0.993660315805 -675.071240930044 -1.045357509984 -675.167439661625 -0.096198731582 -675.171314723100 -0.003875061475 -675.171545019826 -0.000230296726 -675.171664456639 -0.000119436813 -675.171668245919 -0.000003789280 -675.171651016765 0.000017229154 -675.171650985956 0.000000030808 -675.171651161732 -0.000000175776 -675.171651210715 -0.000000048982 -675.171651226225 -0.000000015511 -675.171651226461 -0.000000000236 -675.171651226467 -0.000000000006 -675.171651226467 0.000000000000 -675.171651226 18 6.722731101269e+02 -3.700951744698e+03 1.288088734129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.11333209e-01 -6.61930042e-01 1.31007348e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 7 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 1 -0.018224956 0.034762225 -0.058775679 -0.010737727 0.002165677 -0.012254226 0.001208046 0.001600868 0.001247971 0.000467516 -0.007410815 0.001778346 -0.004798100 0.001957026 -0.001678128 0.009625689 -0.009778532 0.003473377 -0.000347670 0.008342511 -0.001693913 -0.010836866 0.003033413 -0.000591081 0.011007958 -0.029429508 0.053887371 0.002734442 0.005081689 -0.000946535 0.001086038 -0.003567328 0.000537034 0.003151552 -0.000057173 0.005012366 0.003853071 -0.002090671 -0.004379135 0.000117990 -0.004414664 -0.004241376 0.000637598 0.008806993 -0.003804533 -0.005891552 -0.005934579 0.003344180 0.006713997 -0.007105194 0.011108185 -0.002474714 0.007335414 -0.001882634 0.002136676 0.000499906 0.002587735 -0.000112673 0.001335866 -0.000408820 0.005368030 -0.002313343 0.005885426 0.003063498 0.003703770 -0.000674884 0.001380193 -0.005586170 0.006401808 -0.006526632 0.000060900 -0.000892765 0.002899876 0.003733655 -0.000268721 0.002848713 -0.004514968 0.000945212 -0.000695244 0.006238853 -0.002313957 0.006849212 -0.001793493 0.000786940 -0.003398779 -0.001298561 0.004866296 -0.002210318 -0.003158939 -0.004183062 0.006902434 -0.001682301 0.001453916 -0.000866900 0.006630076 -0.000473524 -0.002178690 0.003325453 -0.003282779 0.005646739 -0.000729340 0.000208740 -0.003032303 -0.006377630 -0.000035173 -0.001746436 0.001713682 -0.000782897 -0.003619709 -0.003084768 0.000038921 0.058775679 0.009928026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -675.183153751929 -675.183165020461 -0.000011268532 -675.183164974768 0.000000045693 -675.183165051823 -0.000000077055 -675.183165071548 -0.000000019725 -675.183165073159 -0.000000001611 -675.183165073215 -0.000000000055 -675.183165073242 -0.000000000027 -675.183165073 8 6.715918264731e+02 -3.676262454767e+03 1.276133679275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 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 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 -18.720943 -14.018128 -9.993072 -9.934631 -9.917328 -9.917288 -9.915817 -9.912631 -9.909078 -9.905448 -9.904895 -9.898369 -9.886578 -9.886111 -9.885750 -9.881168 -0.933606 -0.837609 -0.784932 -0.732982 -0.713478 -0.678417 -0.671573 -0.653939 -0.616039 -0.588093 -0.567648 -0.552454 -0.531987 -0.530792 -0.508396 -0.475945 -0.432813 -0.422037 -0.413130 -0.398589 -0.395999 -0.381991 -0.379243 -0.374325 -0.371033 -0.369314 -0.356381 -0.355603 -0.341518 -0.339119 -0.330165 -0.318916 -0.313474 -0.308112 -0.299731 -0.298441 -0.292472 -0.289739 -0.287019 -0.283738 -0.230607 -0.220044 -0.207903 -0.193673 -0.064893 -0.041131 0.016977 0.056555 0.084701 0.088680 0.096589 0.100857 0.102947 0.108897 0.110345 0.126407 0.129164 0.130777 0.131755 0.146667 0.149997 0.154890 0.161859 0.165825 0.167256 0.170389 0.179137 0.183928 0.185866 0.187949 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13251 0.85921 0.97068 0.86290 1.29310 1.03106 1.05368 0.44683 0.30004 0.33753 1.15917 0.83111 0.82260 0.72933 0.96016 1.07452 1.07152 0.13085 0.31762 0.30943 1.17437 0.81417 0.73340 0.54272 0.74564 0.90565 0.93355 0.00249 0.05891 0.10152 1.17432 0.81409 0.72221 0.61135 0.85239 0.90306 0.86323 0.06508 0.16907 0.06257 1.17432 0.81424 0.72547 0.61652 0.90209 0.86749 0.88120 0.17506 0.10456 0.10498 1.17445 0.81395 0.75997 0.39901 0.91062 0.89057 0.76315 -0.16170 -0.24338 0.12692 1.17426 0.81430 0.72612 0.69257 0.91775 0.91061 0.87632 0.22201 0.20714 0.15282 1.17436 0.81390 0.75212 0.47696 0.89834 0.90119 0.80515 -0.06398 -0.20125 0.17033 1.17453 0.81399 0.78900 0.24009 0.90161 0.80495 0.78402 0.09772 0.11473 0.12154 1.17437 0.81400 0.74941 0.55981 0.93090 0.90274 0.78509 0.12843 0.12519 0.22993 1.17439 0.81401 0.75002 0.56197 0.91516 0.91030 0.78772 0.10715 0.21069 0.25019 1.17427 0.81433 0.72636 0.69140 0.90607 0.89401 0.89817 0.20849 0.17998 0.19842 1.17427 0.81433 0.72643 0.69107 0.90482 0.92186 0.87144 0.20564 0.23383 0.14587 1.17425 0.81437 0.72456 0.68504 0.92134 0.90806 0.87516 0.22049 0.20560 0.15211 1.17439 0.81396 0.75240 0.58466 0.92052 0.92311 0.76332 0.04734 0.19426 0.21189 1.17438 0.81400 0.74926 0.55785 0.92833 0.90413 0.77896 0.13410 0.07618 0.23379 0.50988 0.24695 0.51805 0.27319 0.51338 0.30469 0.51297 0.28386 0.49807 0.21385 0.50931 0.24890 0.51004 0.29450 0.50977 0.27599 0.51641 0.25120 0.51636 0.24998 0.51131 0.27591 0.51085 0.27545 0.51082 0.26213 0.51075 0.26109 0.51087 0.27600 0.51122 0.27533 0.50988 0.26985 0.50977 0.26975 0.51100 0.27608 0.50997 0.21781 0.51773 0.27237 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 O N 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 H -0.287540 -0.406298 -0.012433 -0.237370 -0.365921 0.566440 -0.693911 0.272871 0.157816 -0.399858 -0.481597 -0.691505 -0.689569 -0.680980 -0.385878 -0.350982 0.243166 0.208761 0.181936 0.203164 0.288081 0.241797 0.195460 0.214238 0.232383 0.233659 0.212780 0.213702 0.227051 0.228159 0.213127 0.213451 0.220275 0.220483 0.212919 0.272218 0.209907 0.00000 3.18056239e-01 -1.14482040e+00 1.01566460e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8084 -2.9098 2.5816 3.9731 -82.3093 -98.5131 -101.7288 4.9850 -4.9025 -0.0834 11.8745 -4.3294 -7.5450 4.9850 -4.9025 -0.0834 -2.3984 10.0923 -10.9279 15.2994 -3.6341 4.4705 -0.1340 0.2328 2.6052 -9.7371 -6543.2986 -756.6245 -574.9372 -43.8698 -1.1745 7.5367 -31.4015 -8.0462 -27.5681 -1278.1298 -1274.6002 -228.4706 -17.3996 -21.3733 4.7666 0 -675.1831651 6.213E-9 1.519E-5 8.8283751,-3.2188187,-5.6095564,3.7062262,-3.6449031,-0.0619913 C01 [X(C14H21N1O1)] 0.3180562 -1.1448204 1.0156646 @ 0.000013246 -0.000053344 0.000045145 0.000018484 -0.000022215 -0.000003173 -0.000030560 -0.000007729 0.000006212 0.000016810 0.000004194 0.000014954 0.000006088 0.000012453 -0.000007739 -0.000012083 -0.000008203 0.000006540 0.000001789 -0.000000846 -0.000009980 0.000001558 -0.000043864 0.000018504 -0.000020616 0.000095479 -0.000052384 -0.000007244 0.000009535 -0.000001948 0.000016470 -0.000001792 -0.000005302 -0.000009525 -0.000015366 -0.000010349 -0.000003103 0.000000046 -0.000005934 0.000000224 0.000002430 -0.000000352 0.000020771 0.000012045 -0.000001906 -0.000011997 0.000017344 -0.000006640 0.000003202 0.000002402 0.000006377 -0.000002152 0.000000413 -0.000004720 0.000000749 -0.000003896 -0.000002732 -0.000001479 -0.000002202 0.000000815 -0.000005641 0.000002462 0.000005209 0.000000791 -0.000002124 0.000006777 0.000001140 -0.000006767 0.000006395 -0.000003574 -0.000002343 0.000008940 0.000002986 0.000000264 0.000003998 0.000000062 -0.000003564 -0.000005427 0.000003924 0.000000713 0.000003287 0.000003626 -0.000001822 0.000002920 0.000000406 -0.000003807 0.000003392 -0.000000252 0.000002576 -0.000003463 0.000003717 0.000001242 -0.000003597 -0.000002498 0.000005926 0.000000878 -0.000000434 0.000006358 -0.000005556 -0.000000046 0.000005441 -0.000001262 -0.000003086 0.000003244 -0.000007898 -0.000006580 0.000001218 0.000005141 0.000004823 -0.000005903 -0.000005122 198.15589999999992 AuxInfo=1/0/N:14,12,13,7,5,10,11,15,16,4,3,6,8,9,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:37O1NCCCC3CC3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s4;s3;;s1s2s8;s6;s6;s4;s4;s5;s8s10;s8s11;s3;s4;s5;s5;s2;s7;s7;s7;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000228657 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:14,12,13,7,5,10,11,15,16,4,3,6,8,9,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:37O1NCCCC3CC3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s4;s3;;s1s2s8;s6;s6;s4;s4;s5;s8s10;s8s11;s3;s4;s5;s5;s2;s7;s7;s7;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21036.inp" -scrdir="/scratch/" chk=000228657-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 000228657 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 16 14 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 1 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 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 1.0078250 0 2 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 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 (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| 0.000159 0.000054 0.104631 0.028352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.420720e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1053.3537828440 202 468 202 60 60 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 37 37 37 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 0 198.15589999999992 AuxInfo=1/0/N:14,12,13,7,5,10,11,15,16,4,3,6,8,9,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:37O1NCCCC3CC3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s4;s3;;s1s2s8;s6;s6;s4;s4;s5;s8s10;s8s11;s3;s4;s5;s5;s2;s7;s7;s7;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328659 0.000000 2.870681 1.478930 0.000000 6.621068 6.682461 8.154024 0.000000 4.125173 2.490148 1.550447 8.903031 0.000000 5.122664 5.181339 6.645407 1.530369 7.444741 0.000000 3.741076 2.489195 1.547029 8.837565 2.567935 7.363170 0.000000 2.431830 2.462481 3.861923 4.397046 4.828006 2.866687 4.695770 0.000000 1.274226 1.387223 2.517958 5.904340 3.665823 4.374101 3.456394 1.509019 0.000000 4.261228 4.899973 6.272319 2.573563 7.282193 1.421298 6.954175 2.456390 3.811964 0.000000 4.873909 4.349114 5.821546 2.563743 6.422783 1.417569 6.597675 2.456662 3.867076 2.431938 0.000000 7.282307 7.420459 8.864499 1.552344 9.770024 2.549149 9.323195 5.174810 6.628606 3.153667 3.643194 0.000000 7.158433 7.547424 8.982996 1.552643 9.693729 2.547561 9.822656 5.172415 6.623190 3.165099 3.620267 2.556018 0.000000 4.263816 3.056243 2.587051 8.763629 1.542619 7.350247 3.953008 4.889249 3.881746 7.233771 6.335349 9.823588 9.345702 0.000000 2.861189 3.718547 5.000580 3.869844 6.105873 2.462908 5.710287 1.418599 2.503933 1.407081 2.811534 4.463718 4.467750 6.127051 0.000000 3.711976 2.948095 4.415516 3.868668 5.042931 2.466090 5.263142 1.418320 2.583995 2.815844 1.412034 4.826520 4.808076 5.029420 2.438393 0.000000 2.374398 2.063883 1.105558 8.419198 2.183808 6.890097 2.172374 4.027541 2.536285 6.324726 6.229651 9.144411 9.103017 2.777503 4.967255 4.841097 0.000000 7.198767 6.928696 8.405574 1.108889 9.001773 2.143734 9.100265 4.845442 6.338805 3.455178 2.595744 2.163744 2.163995 8.844257 4.606627 4.006420 8.783791 0.000000 4.789500 2.740486 2.183932 8.793076 1.111226 7.400777 2.835321 5.005627 4.074991 7.425212 6.252140 9.637558 9.699006 2.189531 6.369492 4.943781 3.096055 8.771108 0.000000 4.813520 3.426868 2.164191 9.974714 1.107673 8.502616 2.716287 5.820937 4.551285 8.271623 7.509372 10.801739 10.764180 2.182761 7.041453 6.121090 2.554953 10.093099 1.773122 0.000000 3.229885 1.021788 2.150845 6.383078 2.767035 4.954739 2.867787 2.602183 2.086155 4.939276 3.935078 7.116674 7.381188 3.388014 3.961665 2.594785 2.981940 6.486417 2.593873 3.763259 0.000000 3.428832 2.725640 2.192321 8.539487 3.525358 7.081314 1.103586 4.480986 3.305736 6.523436 6.501672 8.880685 9.532009 4.768147 5.275998 5.242927 2.505937 8.908163 3.835805 3.740607 3.190792 0.000000 4.501297 2.798120 2.204208 8.802092 2.834074 7.392847 1.107294 4.945537 3.942942 7.168115 6.512490 9.247491 9.907939 4.306114 6.050139 5.248386 3.103284 8.951934 2.651157 3.052002 2.770562 1.793393 0.000000 4.453824 3.446627 2.193851 9.916728 2.823591 8.430455 1.105455 5.707051 4.374387 7.972869 7.668087 10.409203 10.864182 4.224509 6.686083 6.312696 2.524256 10.188604 3.215306 2.514772 3.881503 1.790235 1.788565 0.000000 4.902750 5.846816 7.158321 2.782991 8.243296 2.183479 7.782701 3.442569 4.668864 1.096578 3.430612 3.021657 3.047135 8.187180 2.165022 3.912339 7.113231 3.838354 8.443247 9.198844 5.959367 7.251575 8.053267 8.771357 0.000000 5.837192 5.015392 6.449496 2.759562 6.855895 2.175033 7.216276 3.446270 4.753759 3.428236 1.097083 3.879749 3.836579 6.730797 3.908508 2.173456 6.967402 2.324980 6.536879 7.952434 4.435270 7.225902 6.998729 8.280811 4.341382 0.000000 7.022653 7.479960 8.875646 2.206105 9.908858 2.839787 9.298711 5.167549 6.543612 2.914219 4.124805 1.105801 2.831707 9.985395 4.202916 5.122474 9.043514 3.096248 9.883966 10.903423 7.313259 8.751840 9.329217 10.355443 2.437382 4.597815 0.000000 8.364273 8.481062 9.934670 2.198688 10.795495 3.507703 10.400418 6.238360 7.708057 4.183401 4.534841 1.105811 2.788273 10.808579 5.530681 5.805676 10.227817 2.503000 10.627817 11.840038 8.140553 9.969981 10.291214 11.490895 3.950269 4.587035 1.786443 0.000000 7.239312 7.132397 8.551563 2.207854 9.467980 2.797487 8.861343 5.095449 6.488109 3.449504 3.592839 1.104833 3.525191 9.676988 4.564816 4.676654 8.933717 2.519258 9.249418 10.476050 6.735917 8.413640 8.684309 9.954627 3.521661 3.770155 1.786079 1.792246 0.000000 7.026402 7.358774 8.762615 2.207777 9.333755 2.795818 9.744426 5.092908 6.480417 3.469307 3.553171 3.524841 1.104759 8.829156 4.573660 4.644822 8.862744 2.518021 9.359867 10.410861 7.208682 9.559818 9.855937 10.757754 3.561246 3.693009 3.853601 3.800355 4.383838 0.000000 8.256158 8.593254 10.041380 2.199196 10.727304 3.506810 10.851942 6.236604 7.703580 4.191327 4.517535 2.787041 1.105842 10.376157 5.533447 5.791250 10.191040 2.504868 10.684939 11.806616 8.374259 10.555837 10.890651 11.906031 3.968244 4.552300 3.161055 2.561869 3.800547 1.792516 0.000000 6.884751 7.606898 8.994586 2.205527 9.826344 2.835378 9.815198 5.161069 6.533785 2.923713 4.100578 2.832826 1.105740 9.491813 4.203593 5.100660 8.995716 3.095879 9.942213 10.860438 7.577235 9.434042 10.006062 10.826769 2.467596 4.557355 2.660004 3.165750 3.853688 1.785796 1.787105 0.000000 4.057312 3.471869 2.863115 9.138259 2.194581 7.699841 4.251185 5.145949 4.010063 7.407609 6.835346 10.198450 9.595034 1.105516 6.225764 5.528675 2.605974 9.328260 3.111666 2.531758 4.052779 4.948074 4.839171 4.389059 8.275537 7.345990 10.257075 11.200788 10.130445 9.064682 10.653737 9.627874 0.000000 3.951361 2.736769 2.844146 7.765315 2.197211 6.392530 4.310646 4.123140 3.381922 6.371700 5.360402 8.891529 8.312337 1.105096 5.374127 4.120072 3.093643 7.819867 2.572984 3.108014 2.952346 4.990984 4.589315 4.818716 7.348553 5.730418 9.096932 9.847802 8.796384 7.765548 9.328030 8.503753 1.781554 0.000000 5.363598 4.045497 3.545903 9.492678 2.199198 8.140516 4.761214 5.841403 4.937162 8.146157 7.039001 10.613707 10.057162 1.105251 7.111709 5.804985 3.808309 9.474645 2.520748 2.542426 4.210584 5.675993 4.975648 4.914576 9.124534 7.298985 10.849460 11.560934 10.461084 9.472173 11.052241 10.278761 1.788469 1.789495 0.000000 2.502233 3.994018 5.058322 4.759686 6.300325 3.461975 5.694873 2.158670 2.652832 2.187908 3.906215 5.197464 5.198960 6.359559 1.095016 3.420257 4.816152 5.590631 6.717279 7.130557 4.460903 5.133242 6.199698 6.576069 2.513407 5.003052 4.736341 6.247999 5.332003 5.336909 6.248323 4.734431 6.289162 5.735527 7.404993 0.000000 4.069349 2.686533 4.042556 4.727036 4.380081 3.446147 4.938503 2.194089 2.840954 3.912221 2.163867 5.720525 5.676498 4.372176 3.443120 1.097333 4.642544 4.661993 4.121713 5.475956 2.080464 5.138391 4.796565 5.950679 5.008697 2.478346 6.118159 6.647216 5.483821 5.405332 6.610599 6.071629 5.044782 3.471580 5.027734 4.337264 0.000000 C14H21NO 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 0 198.15589999999992 AuxInfo=1/0/N:14,12,13,7,5,10,11,15,16,4,3,6,8,9,2,1/E:(2,3)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:37O1NCCCC3CC3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s4;s3;;s1s2s8;s6;s6;s4;s4;s5;s8s10;s8s11;s3;s4;s5;s5;s2;s7;s7;s7;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2943598 0.1944775 0.1885399 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= 9591 NPrTT= 47985 LenC2= 8396 LenP2D= 26990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.72D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 198 198 198 198 198 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -674.783223544848 -674.755343338294 0.027880206554 -674.992702055435 -0.237358717141 -674.363191361423 0.629510694011 -675.136167257992 -0.772975896568 -675.178150482304 -0.041983224313 -675.182717677063 -0.004567194759 -675.182867187972 -0.000149510909 -675.182925062632 -0.000057874660 -675.183147967551 -0.000222904919 -675.183146263732 0.000001703819 -675.183148416765 -0.000002153033 -675.183148411806 0.000000004959 -675.183148438337 -0.000000026530 -675.183148438901 -0.000000000564 -675.183148438961 -0.000000000060 -675.183148438968 -0.000000000008 -675.183148439 17 6.715918971253e+02 -3.676262574917e+03 1.276133746508e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 402653184 MDV= 192312629 LenX= 192312629 LenY= 192271384 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390170. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 3.41D+02 1.17D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 7.80D+01 2.00D+00. 111 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 1.90D-01 4.56D-02. 111 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 3.41D-05 7.65D-04. 53 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 5.93D-09 1.24D-05. 3 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 6.45D-13 8.44D-08. 2 vectors produced by pass 6 Test12= 8.52D-15 1.00D-09 XBig12= 4.93D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 502 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.687 -2.416 139.161 2.757 16.103 125.298 351.205 -5.338 261.531 0.724 76.720 231.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2015.100S Sat Jan 6 13:46:30 2018 -18.72093 -14.01814 -9.99308 -9.93463 -9.91733 -9.91728 -9.91581 -9.91263 -9.90908 -9.90545 -9.90489 -9.89837 -9.88658 -9.88611 -9.88574 -9.88116 -0.93360 -0.83761 -0.78493 -0.73298 -0.71347 -0.67842 -0.67157 -0.65394 -0.61604 -0.58809 -0.56765 -0.55245 -0.53199 -0.53079 -0.50839 -0.47594 -0.43282 -0.42204 -0.41313 -0.39859 -0.39600 -0.38199 -0.37924 -0.37433 -0.37103 -0.36932 -0.35638 -0.35560 -0.34152 -0.33912 -0.33017 -0.31892 -0.31347 -0.30811 -0.29973 -0.29844 -0.29247 -0.28974 -0.28702 -0.28374 -0.23061 -0.22004 -0.20791 -0.19366 -0.06489 -0.04113 0.01698 0.05656 0.08470 0.08868 0.09658 0.10086 0.10294 0.10889 0.11034 0.12641 0.12915 0.13077 0.13175 0.14666 0.15000 0.15488 0.16186 0.16582 0.16726 0.17039 0.17914 0.18393 0.18587 0.18795 0.19195 0.19451 0.19838 0.20884 0.21195 0.21456 0.21631 0.22607 0.23643 0.24406 0.25094 0.27024 0.27163 0.27383 0.27897 0.28055 0.28688 0.29133 0.30439 0.31367 0.31863 0.32320 0.32882 0.34036 0.34553 0.35293 0.35779 0.36240 0.38206 0.39406 0.39580 0.40110 0.40499 0.40964 0.41866 0.42173 0.43010 0.43464 0.44470 0.45051 0.46181 0.46427 0.47644 0.47885 0.49671 0.51923 0.53296 0.53866 0.56845 0.58575 0.59028 0.61773 0.63084 0.64082 0.65392 0.68495 0.69318 0.73738 0.75158 0.78385 0.81225 0.84580 0.85793 0.87216 0.87870 0.89810 0.91389 0.92657 0.94803 0.94898 0.96497 0.98945 1.00065 1.01567 1.03840 1.04982 1.06072 1.07252 1.07697 1.08554 1.09284 1.09440 1.10659 1.12335 1.12694 1.13181 1.14365 1.17276 1.17676 1.20235 1.22385 1.23018 1.25631 1.26183 1.35867 1.36771 1.39051 1.47235 1.49695 1.71349 22.30954 22.49663 22.50428 22.55357 22.57804 22.60862 22.61635 22.62147 22.64191 22.65713 22.66996 22.68170 22.73563 22.79099 31.51599 41.57541 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 O N 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 H -0.287531 -0.406365 -0.012284 -0.237447 -0.365910 0.566580 -0.693790 0.272833 0.157823 -0.399958 -0.481716 -0.691568 -0.689521 -0.681086 -0.385881 -0.351045 0.243142 0.208799 0.181918 0.203151 0.288109 0.241770 0.195414 0.214198 0.232444 0.233671 0.212808 0.213719 0.227070 0.228156 0.213119 0.213451 0.220302 0.220513 0.212942 0.272228 0.209937 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 O N C C C C C C C C C C C C C C -0.287531 -0.118256 0.230858 -0.028648 0.019160 0.566580 -0.042407 0.272833 0.157823 -0.167513 -0.248045 -0.037970 -0.034795 -0.027328 -0.113653 -0.141107 0.00000 -3.18443867e-01 9.26043541e-01 1.21849478e+00 2.35686985e+02 -2.41579004e+00 1.39161056e+02 2.75747032e+00 1.61034674e+01 1.25297556e+02 -10.6986 -6.1384 -0.0005 -0.0003 0.0004 6.0999 11.6061 19.6510 40.3278 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 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 -7.7139 18.7620 40.0928 49.0590 70.3853 97.5377 113.6659 160.5914 189.2687 197.1185 211.1671 218.0406 219.3237 249.5667 265.2492 287.6843 332.1572 349.4693 383.1030 405.8535 410.7207 456.1595 482.4318 505.8750 547.9437 560.8133 591.9198 634.1633 691.4972 738.6157 766.4391 772.6277 809.5937 838.5177 862.0580 869.4190 890.0004 913.9749 919.8871 954.3595 958.4495 969.9368 994.9676 998.0061 1011.6533 1038.7873 1050.7894 1111.1685 1112.7563 1114.6880 1117.3646 1155.6509 1160.1897 1169.9647 1196.3578 1222.1612 1242.9536 1275.1342 1293.8403 1299.1250 1304.9478 1327.0761 1335.2678 1349.8632 1378.7967 1383.3852 1386.6521 1391.4489 1397.1543 1408.6094 1459.1193 1464.6848 1467.2475 1468.1477 1473.8702 1475.5074 1479.2963 1482.7397 1485.9256 1489.1410 1509.5869 1561.9490 1599.4427 1619.1914 2958.2965 2975.4202 2975.4686 2977.7874 2979.4095 2981.8561 3019.9389 3036.3740 3068.8993 3071.5262 3075.6908 3078.4730 3078.6550 3080.7885 3082.8831 3092.0878 3109.1625 3127.5822 3133.9147 3160.1524 3542.7185 3.0260 3.7958 3.2894 4.0692 4.3692 2.6461 2.1607 2.8793 2.6972 3.1636 1.0976 1.2487 1.2024 1.1331 2.4294 3.3843 3.0115 3.8596 3.0247 2.7866 3.0093 2.8231 2.4006 3.5279 2.8867 1.3952 3.4171 6.7240 3.9559 4.1751 3.4927 1.3251 2.9710 1.4589 2.3804 1.5220 2.5797 2.0318 1.1754 1.4317 1.4203 1.2391 1.3732 1.5441 2.8779 3.3143 1.5898 2.5635 2.4246 1.9241 1.8723 1.7324 2.2700 2.1726 1.1412 2.0095 1.4421 1.6970 1.5926 1.2697 1.3207 1.7055 1.5231 1.4133 1.1919 1.2156 3.3356 1.2130 1.2419 2.7646 1.2237 1.1309 1.0464 1.0484 1.0488 1.0450 1.0495 1.2530 1.0599 1.2443 2.3269 6.8375 7.1799 6.3268 1.0639 1.0349 1.0370 1.0391 1.0802 1.0361 1.0921 1.0892 1.1002 1.0982 1.0993 1.0998 1.1005 1.0996 1.0997 1.0998 1.0866 1.0887 1.0958 1.0952 1.0764 0.0001 0.0008 0.0031 0.0058 0.0128 0.0148 0.0164 0.0438 0.0569 0.0724 0.0288 0.0350 0.0341 0.0416 0.1007 0.1650 0.1958 0.2777 0.2616 0.2704 0.2991 0.3461 0.3292 0.5319 0.5106 0.2585 0.7054 1.5932 1.1145 1.3420 1.2088 0.4661 1.1473 0.6044 1.0422 0.6778 1.2039 1.0000 0.5860 0.7683 0.7687 0.6868 0.8009 0.9061 1.7354 2.1071 1.0343 1.8648 1.7688 1.4086 1.3772 1.3632 1.8002 1.7522 0.9623 1.7685 1.3126 1.6257 1.5708 1.2625 1.3251 1.7697 1.6000 1.5173 1.3350 1.3706 3.7789 1.3837 1.4284 3.2320 1.5350 1.4294 1.3273 1.3314 1.3423 1.3404 1.3531 1.6230 1.3788 1.6257 3.1242 9.8283 10.8220 9.7731 5.4858 5.3982 5.4091 5.4285 5.6498 5.4277 5.8684 5.9168 6.1049 6.1044 6.1272 6.1410 6.1457 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