Gaussian 09 GINC-KIMIK2030 CBGUSER 000272408 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,11,15,14,12,7,13,9,6,4,8,3,5,10,2,1/CRV:2.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,15.3,16.1/rA:31OO1CCCC3CC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s5;s6s8;s1s2s4;s7;s6s11;s8;s9;s13;s14s15;s13;s3;s4;s5;s7;s7;s11;s11;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15836.inp" -scrdir="/scratch/" chk=000272408.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 000272408 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 11 11 11 12 13 13 14 14 15 15 16 17 17 17 5 10 10 4 5 6 18 7 10 19 8 20 9 12 11 21 22 9 13 14 12 23 24 25 15 17 16 26 16 27 28 29 30 31 1.4636 1.395 1.1996 1.5398 1.5642 1.5224 1.1089 1.5385 1.5296 1.118 1.5054 1.104 1.4704 1.3378 1.5428 1.1111 1.1064 1.4233 1.3918 1.3873 1.5017 1.107 1.1094 1.0839 1.414 1.4905 1.407 1.0859 1.3922 1.0885 1.0903 1.0977 1.104 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 6 3 3 3 7 7 10 1 1 1 3 3 8 3 3 9 4 4 4 11 11 21 5 5 9 6 6 8 1 1 2 7 7 7 12 12 23 6 6 11 8 8 15 9 9 16 13 13 16 14 14 15 13 13 13 29 29 30 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 5 6 18 6 18 18 7 10 19 10 19 19 3 8 20 8 20 20 9 12 12 11 21 22 21 22 22 9 13 13 8 14 14 2 4 4 12 23 24 23 24 24 11 25 25 15 17 17 16 26 26 16 27 27 15 28 28 29 30 31 30 31 31 111.3661 105.8602 112.6808 111.5284 104.7083 111.9316 109.8971 114.5415 103.573 109.5838 112.3846 108.9184 107.5432 105.8184 110.9707 104.8606 105.019 115.5485 114.3838 107.9582 120.9052 130.3029 112.8546 109.8573 109.5808 108.8741 109.9095 105.5003 110.6243 128.4012 120.9694 109.3089 129.8381 120.7851 118.3402 110.8924 130.7289 109.522 109.6293 110.293 111.0925 110.2963 105.9596 117.8689 123.9164 118.1097 117.8006 121.1837 121.0156 118.1756 121.2323 120.5913 120.9888 119.2298 119.781 121.2355 119.1185 119.6444 112.7207 111.1904 111.3184 106.7311 107.3141 107.272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 10 10 10 5 5 5 5 5 6 6 6 18 18 18 4 4 4 6 6 6 18 18 18 4 4 5 5 18 18 3 3 3 10 10 10 19 19 19 3 3 7 7 19 19 1 1 3 3 20 20 3 3 12 12 3 3 9 9 4 4 4 21 21 21 22 22 22 5 5 13 13 5 5 9 9 6 6 8 8 7 7 23 23 24 24 8 8 17 17 8 8 8 15 15 15 9 9 26 26 13 13 27 27 1 1 1 1 1 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 3 8 20 2 4 7 10 19 7 10 19 7 10 19 1 8 20 1 8 20 1 8 20 9 12 9 12 9 12 11 21 22 11 21 22 11 21 22 1 2 1 2 1 2 9 13 9 13 9 13 8 14 8 14 11 25 11 25 12 23 24 12 23 24 12 23 24 6 14 6 14 15 17 15 17 16 26 16 26 6 25 6 25 6 25 16 27 16 27 29 30 31 29 30 31 15 28 15 28 14 28 14 28 6.117 119.5098 -116.4944 -177.8388 4.1783 138.3187 15.5734 -98.9469 24.44 -98.3053 147.1745 -99.7113 137.5434 23.0231 -13.725 -131.1862 101.7986 105.551 -11.9102 -138.9255 -135.4362 107.1026 -19.9126 130.2689 -40.3021 15.6907 -154.8803 -104.6856 84.7434 20.793 -100.9064 143.6234 138.6372 16.9379 -98.5324 -102.3005 136.0002 20.5299 -12.6545 169.6884 -136.8168 45.5262 103.3191 -74.338 -109.8146 71.014 4.0818 -175.0896 131.8071 -47.3643 -13.782 169.2534 155.5968 -21.3678 4.4905 -179.3135 -163.7181 12.4779 -55.2578 -177.3876 66.3089 66.995 -55.1347 -171.4382 -177.9048 59.9655 -56.338 5.8917 -176.821 -174.8656 2.4217 176.8323 -3.1004 -2.2633 177.804 175.7584 -3.9288 -0.9068 179.406 43.5227 -132.8987 164.7728 -11.6486 -78.042 105.5366 0.7081 -179.5114 -179.3592 0.4214 -158.5156 -38.7094 80.8367 21.5539 141.3601 -99.0938 -0.652 179.8101 179.0373 -0.5006 0.7614 -179.7031 -179.0179 0.5176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7956 LenP2D= 27075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.84D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00142 0.00706 0.00807 0.01282 0.01395 0.01448 0.01590 0.01755 0.01808 0.02009 0.02062 0.02091 0.02143 0.02165 0.02201 0.03030 0.03504 0.03883 0.04014 0.04369 0.04725 0.04930 0.05222 0.05796 0.06029 0.06396 0.06790 0.07201 0.07283 0.07808 0.08125 0.08273 0.08967 0.11189 0.11512 0.12927 0.15565 0.15929 0.15982 0.15999 0.16001 0.16009 0.16100 0.18481 0.20030 0.20150 0.22104 0.23165 0.23517 0.24203 0.24664 0.25054 0.25104 0.26581 0.27207 0.27735 0.28236 0.29030 0.30327 0.30876 0.31773 0.32104 0.32476 0.32676 0.32761 0.32917 0.32993 0.33240 0.33325 0.33487 0.33854 0.34003 0.34321 0.34795 0.35016 0.35312 0.35649 0.37742 0.41325 0.42710 0.43359 0.45571 0.46237 0.46737 0.54604 0.98553 RFO step: Lambda=-9.44513792D-08. 1 2 3 0.00172508 0.00000268 0.00000000 0.00000281 0.00000166 0.00000166 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.86524 2.67491 2.34614 2.92684 2.94283 2.88721 2.08809 2.94998 2.91580 2.09418 2.86268 2.08413 2.78623 2.57192 2.94958 2.08720 2.08702 2.69361 2.67228 2.67140 2.87262 2.08743 2.09934 2.07236 2.68247 2.86708 2.66848 2.06971 2.67978 2.07192 2.07115 2.08420 2.08805 2.09262 1.92790 1.85644 1.96919 1.94528 1.82400 1.93944 1.92493 2.00253 1.80915 1.91173 1.97109 1.90940 1.85223 1.83182 1.93732 1.84065 1.83243 2.01155 2.00407 1.88458 2.08895 2.30373 1.96116 1.90467 1.91807 1.89678 1.91743 1.86295 1.92356 2.22987 2.12925 1.91000 2.27425 2.09864 2.12051 1.92797 2.23469 1.91921 1.90954 1.90860 1.93428 1.93220 1.85897 2.05845 2.12827 2.09301 2.04143 2.12007 2.12162 2.06471 2.11328 2.10518 2.11966 2.07884 2.08468 2.11258 2.08954 2.08107 1.94229 1.93508 1.94545 1.88999 1.87865 1.86946 0.16492 2.13561 -1.96689 -3.08733 0.06034 2.50722 0.34988 -1.62098 0.51738 -1.63996 2.67237 -1.65954 2.46631 0.49545 -0.32146 -2.36523 1.69504 1.76560 -0.27817 -2.50109 -2.44162 1.79780 -0.42512 2.29909 -0.73937 0.28967 -2.74880 -1.79611 1.44861 0.27880 -1.82632 2.41959 2.34709 0.24197 -1.79531 -1.87743 2.30063 0.26336 -0.25952 2.88865 -2.43731 0.71087 1.75403 -1.38098 -1.79413 1.31348 0.17616 -2.99941 2.40364 -0.77194 -0.19054 2.97821 2.83043 -0.28401 0.06096 3.11324 -2.94850 0.10378 -0.92645 -3.05469 1.19861 1.18322 -0.94503 -2.97491 -3.06760 1.08734 -0.94254 0.00502 3.12264 -3.10490 0.01272 -3.12040 0.00849 -0.01641 3.11248 3.11170 -0.03537 -0.00025 3.13587 0.78143 -2.27273 2.89489 -0.15927 -1.32951 1.89951 0.00830 -3.13798 -3.12059 0.01632 -3.04903 -0.94424 1.13672 0.07928 2.18407 -2.01815 -0.00770 3.13633 3.13934 0.00019 0.00364 -3.14038 -3.13325 0.00591 0.00014 -0.00004 -0.00010 0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 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 0.00001 0.00009 -0.00015 0.00002 -0.00006 0.00020 0.00001 0.00016 -0.00024 0.00000 -0.00006 -0.00001 -0.00011 0.00003 0.00004 0.00001 -0.00002 -0.00002 -0.00002 0.00006 0.00001 -0.00004 0.00002 -0.00003 -0.00008 -0.00001 -0.00008 -0.00001 0.00011 -0.00004 0.00000 -0.00002 0.00004 -0.00002 0.00012 0.00001 0.00009 -0.00001 -0.00002 0.00020 -0.00026 -0.00027 0.00030 0.00008 -0.00004 -0.00037 0.00039 -0.00010 -0.00025 0.00001 0.00009 -0.00005 0.00024 -0.00003 -0.00029 0.00035 -0.00058 0.00035 0.00004 -0.00005 0.00023 0.00005 -0.00005 0.00004 0.00001 0.00011 -0.00011 0.00000 -0.00003 -0.00006 0.00009 -0.00046 0.00027 -0.00028 0.00034 0.00006 0.00009 -0.00028 0.00025 -0.00002 0.00001 -0.00018 0.00017 -0.00002 -0.00010 0.00011 -0.00001 0.00014 -0.00012 0.00001 0.00011 -0.00012 0.00010 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0.00115 0.00130 0.00129 0.00106 0.00121 0.00120 0.00106 0.00121 0.00120 0.00039 0.00034 0.00050 0.00045 0.00057 0.00052 -0.00041 -0.00019 -0.00028 -0.00007 -0.00022 -0.00001 0.00013 -0.00011 -0.00012 -0.00037 0.00020 -0.00010 0.00047 0.00017 -0.00085 -0.00072 -0.00085 -0.00098 -0.00086 -0.00098 -0.00083 -0.00071 -0.00084 0.00010 0.00032 -0.00010 0.00012 -0.00022 -0.00036 0.00002 -0.00012 0.00005 0.00010 -0.00022 -0.00016 0.00014 0.00042 0.00016 0.00044 0.00019 0.00048 -0.00005 -0.00008 0.00009 0.00006 -0.00041 -0.00024 -0.00033 -0.00056 -0.00038 -0.00048 0.00019 0.00012 0.00014 0.00006 -0.00006 0.00001 -0.00003 0.00004 0.00030 0.00006 -0.00014 0.00010 -0.00011 0.00021 0.00001 0.00009 -0.00020 -0.00002 -0.00012 0.00001 -0.00008 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00011 -0.00006 0.00002 -0.00004 -0.00005 -0.00006 -0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00006 -0.00005 0.00010 0.00011 0.00020 -0.00017 0.00001 0.00011 -0.00024 -0.00032 0.00033 0.00019 -0.00017 -0.00041 0.00048 -0.00010 -0.00004 -0.00020 0.00015 0.00002 0.00014 0.00000 -0.00034 0.00035 -0.00075 0.00034 -0.00001 -0.00008 0.00046 0.00008 -0.00003 0.00008 -0.00005 0.00008 -0.00010 0.00002 -0.00002 0.00001 0.00001 -0.00062 0.00043 -0.00029 0.00024 0.00014 0.00013 -0.00033 0.00030 -0.00005 0.00004 -0.00014 0.00010 0.00000 -0.00005 0.00005 0.00000 0.00004 -0.00004 0.00000 0.00005 -0.00005 0.00015 -0.00007 0.00007 -0.00006 0.00008 -0.00018 0.00106 0.00116 0.00118 -0.00164 -0.00198 -0.00145 -0.00128 -0.00207 -0.00164 -0.00147 -0.00226 -0.00134 -0.00117 -0.00196 0.00028 0.00030 -0.00002 0.00057 0.00059 0.00027 0.00035 0.00037 0.00005 -0.00041 -0.00050 -0.00065 -0.00074 -0.00067 -0.00076 0.00332 0.00368 0.00339 0.00340 0.00375 0.00346 0.00362 0.00398 0.00369 0.00205 0.00167 0.00231 0.00194 0.00260 0.00223 -0.00028 -0.00013 -0.00034 -0.00019 -0.00009 0.00005 0.00045 0.00041 0.00049 0.00045 0.00062 -0.00028 0.00055 -0.00036 -0.00321 -0.00339 -0.00362 -0.00332 -0.00350 -0.00373 -0.00302 -0.00320 -0.00343 -0.00004 -0.00001 -0.00019 -0.00016 0.00000 -0.00029 0.00017 -0.00012 0.00004 0.00010 0.00000 0.00006 0.00113 0.00200 0.00141 0.00228 0.00181 0.00268 -0.00003 -0.00001 0.00026 0.00028 -0.00382 -0.00385 -0.00408 -0.00413 -0.00415 -0.00438 0.00013 0.00003 0.00008 -0.00003 -0.00012 -0.00001 -0.00014 -0.00003 2.86554 2.67497 2.34600 2.92695 2.94271 2.88742 2.08810 2.95007 2.91560 2.09416 2.86256 2.08414 2.78614 2.57193 2.94957 2.08720 2.08702 2.69362 2.67231 2.67142 2.87273 2.08738 2.09936 2.07232 2.68242 2.86702 2.66846 2.06969 2.67981 2.07191 2.07115 2.08420 2.08812 2.09258 1.92800 1.85656 1.96939 1.94511 1.82401 1.93956 1.92469 2.00221 1.80948 1.91192 1.97092 1.90900 1.85271 1.83172 1.93729 1.84045 1.83258 2.01157 2.00421 1.88458 2.08861 2.30407 1.96041 1.90501 1.91806 1.89670 1.91789 1.86302 1.92353 2.22995 2.12920 1.91008 2.27414 2.09866 2.12049 1.92798 2.23470 1.91859 1.90996 1.90832 1.93452 1.93234 1.85909 2.05812 2.12857 2.09297 2.04146 2.11993 2.12172 2.06471 2.11323 2.10524 2.11965 2.07888 2.08465 2.11258 2.08959 2.08102 1.94245 1.93501 1.94552 1.88993 1.87873 1.86928 0.16598 2.13677 -1.96571 -3.08897 0.05836 2.50576 0.34859 -1.62305 0.51574 -1.64143 2.67012 -1.66088 2.46513 0.49349 -0.32118 -2.36493 1.69503 1.76617 -0.27759 -2.50082 -2.44127 1.79817 -0.42506 2.29868 -0.73987 0.28901 -2.74954 -1.79678 1.44785 0.28213 -1.82264 2.42298 2.35049 0.24572 -1.79184 -1.87381 2.30461 0.26705 -0.25748 2.89033 -2.43500 0.71281 1.75662 -1.37875 -1.79442 1.31335 0.17583 -2.99959 2.40354 -0.77188 -0.19009 2.97862 2.83092 -0.28355 0.06158 3.11296 -2.94795 0.10343 -0.92966 -3.05808 1.19499 1.17990 -0.94853 -2.97864 -3.07061 1.08415 -0.94597 0.00497 3.12263 -3.10509 0.01257 -3.12040 0.00820 -0.01624 3.11236 3.11174 -0.03527 -0.00025 3.13593 0.78256 -2.27073 2.89630 -0.15699 -1.32770 1.90219 0.00827 -3.13799 -3.12032 0.01660 -3.05285 -0.94808 1.13264 0.07515 2.17992 -2.02253 -0.00757 3.13636 3.13942 0.00016 0.00352 -3.14040 -3.13339 0.00588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000015 0.009609 0.001725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.265273e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 11 11 11 12 13 13 14 14 15 15 16 17 17 17 5 10 10 4 5 6 18 7 10 19 8 20 9 12 11 21 22 9 13 14 12 23 24 25 15 17 16 26 16 27 28 29 30 31 1.5162 1.4155 1.2415 1.5488 1.5573 1.5278 1.105 1.5611 1.543 1.1082 1.5149 1.1029 1.4744 1.361 1.5608 1.1045 1.1044 1.4254 1.4141 1.4136 1.5201 1.1046 1.1109 1.0966 1.4195 1.5172 1.4121 1.0952 1.4181 1.0964 1.096 1.1029 1.105 1.1074 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 4 5 5 6 3 3 3 7 7 10 1 1 1 3 3 8 3 3 9 4 4 4 11 11 21 5 5 9 6 6 8 1 1 2 7 7 7 12 12 23 6 6 11 8 8 15 9 9 16 13 13 16 14 14 15 13 13 13 29 29 30 1 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 5 6 18 6 18 18 7 10 19 10 19 19 3 8 20 8 20 20 9 12 12 11 21 22 21 22 22 9 13 13 8 14 14 2 4 4 12 23 24 23 24 24 11 25 25 15 17 17 16 26 26 16 27 27 15 28 28 29 30 31 30 31 31 110.4605 106.3662 112.8264 111.4563 104.5076 111.1218 110.2903 114.7365 103.6568 109.5341 112.9352 109.4008 106.1248 104.9555 111.0004 105.4614 104.9906 115.2534 114.8247 107.9787 119.688 131.9939 112.3664 109.1297 109.8971 108.6776 109.8607 106.7389 110.212 127.7623 121.9968 109.4347 130.3047 120.2431 121.4961 110.4643 128.0386 109.9625 109.4083 109.3549 110.8261 110.7068 106.5109 117.9405 121.941 119.9209 116.9652 121.4711 121.5596 118.2991 121.082 120.6182 121.4474 119.1085 119.4435 121.0418 119.7216 119.2365 111.2852 110.8718 111.4661 108.2887 107.6385 107.1123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 10 10 10 5 5 5 5 5 6 6 6 18 18 18 4 4 4 6 6 6 18 18 18 4 4 5 5 18 18 3 3 3 10 10 10 19 19 19 3 3 7 7 19 19 1 1 3 3 20 20 3 3 12 12 3 3 9 9 4 4 4 21 21 21 22 22 22 5 5 13 13 5 5 9 9 6 6 8 8 7 7 23 23 24 24 8 8 17 17 8 8 8 15 15 15 9 9 26 26 13 13 27 1 1 1 1 1 3 3 3 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 5 5 5 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 3 8 20 2 4 7 10 19 7 10 19 7 10 19 1 8 20 1 8 20 1 8 20 9 12 9 12 9 12 11 21 22 11 21 22 11 21 22 1 2 1 2 1 2 9 13 9 13 9 13 8 14 8 14 11 25 11 25 12 23 24 12 23 24 12 23 24 6 14 6 14 15 17 15 17 16 26 16 26 6 25 6 25 6 25 16 27 16 27 29 30 31 29 30 31 15 28 15 28 14 28 14 9.4495 122.3615 -112.6943 -176.8912 3.4574 143.6529 20.0464 -92.8752 29.6438 -93.9627 153.1158 -95.0846 141.3089 28.3873 -18.4182 -135.5176 97.1188 101.1614 -15.938 -143.3016 -139.8944 103.0062 -24.3575 131.7283 -42.363 16.5966 -157.4947 -102.9094 82.9994 15.9742 -104.6406 138.6324 134.4784 13.8636 -102.8634 -107.5689 131.8163 15.0893 -14.8697 165.5077 -139.6476 40.7298 100.4984 -79.1242 -102.7963 75.2568 10.0935 -171.8534 137.7182 -44.2287 -10.9172 170.6387 162.1717 -16.2724 3.4926 178.3758 -168.9367 5.9464 -53.0815 -175.021 68.6753 67.7935 -54.146 -170.4497 -175.7603 62.3003 -54.0035 0.2876 178.9141 -177.8976 0.7289 -178.7859 0.4865 -0.9403 178.3321 178.2872 -2.0265 -0.0143 179.672 44.7724 -130.218 165.8649 -9.1255 -76.1754 108.8342 0.4754 -179.793 -178.7964 0.9353 -174.6966 -54.1007 65.1294 4.5424 125.1382 -115.6316 -0.441 179.6987 179.8712 0.0109 0.2085 -179.9305 -179.5222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 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2.190110 5.795383 4.695838 3.180340 3.982051 1.095241 3.457069 2.183800 5.499035 4.814402 6.394515 5.457912 5.487952 6.554833 5.137460 5.194856 2.702949 0.000000 5.366888 7.394849 5.831796 6.992640 4.787882 5.363814 7.869106 3.413240 3.909987 6.580119 7.793865 6.456515 2.175166 3.449071 1.096414 2.177533 2.767342 6.329072 7.744511 5.088455 7.808113 8.919992 8.569389 8.239840 6.541895 4.352273 0.000000 6.122450 7.811548 5.831078 7.028982 5.396760 4.776207 7.458402 3.896871 3.423261 6.971161 6.955952 5.452282 3.457606 2.174831 2.174948 1.096008 4.737479 6.317291 7.942017 6.027609 7.360092 8.554462 7.509719 7.450681 5.145875 2.513325 2.492353 0.000000 4.514573 6.649959 5.669362 6.609893 4.217602 5.830978 7.827870 3.468797 4.656792 5.917332 8.161485 7.120803 2.175584 4.912803 2.668183 4.082823 1.102912 6.139338 7.121132 4.109490 7.833680 8.744060 9.083139 8.534962 7.543073 5.986826 2.412547 4.754092 0.000000 2.924965 4.977545 4.574133 5.213410 3.035151 5.031932 6.502355 2.842213 4.197214 4.326379 7.103241 6.302494 2.171944 4.897138 3.318005 4.526930 1.104951 5.176317 5.667545 2.959096 6.485123 7.333783 8.038729 7.516903 6.897438 5.971638 3.582680 5.432648 1.789463 0.000000 3.811054 6.086468 4.633913 5.632613 3.193001 5.156860 7.012821 2.924130 4.272140 5.178681 7.369899 6.515496 2.181239 4.928441 3.272273 4.507265 1.107368 4.877915 5.937717 2.708003 7.245478 7.827597 8.393121 7.552332 7.138214 6.005687 3.490358 5.390510 1.784049 1.779677 0.000000 0.8129241 0.4112463 0.3032068 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7941 LenP2D= 26917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.06D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.182911406772 -729.184440888290 -0.001529481518 -729.367496292017 -0.183055403727 -728.848015020098 0.519481271919 -729.439201257071 -0.591186236973 -729.484977206443 -0.045775949372 -729.486682768117 -0.001705561674 -729.486727869854 -0.000045101737 -729.486736313385 -0.000008443531 -729.486771509180 -0.000035195795 -729.486771695599 -0.000000186419 -729.486771945546 -0.000000249947 -729.486772178834 -0.000000233289 -729.486772199401 -0.000000020566 -729.486772200690 -0.000000001289 -729.486772200758 -0.000000000068 -729.486772200764 -0.000000000006 -729.486772200785 -0.000000000021 -729.486772201 18 7.266520941626e+02 -4.082577104073e+03 1.434730229534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.78801763e-01 -1.30901708e+00 1.05427905e+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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008272559 0.008605133 -0.004130694 -0.044679245 0.032337729 -0.044047470 0.002440849 -0.002137156 0.004815863 -0.003617967 0.003443676 0.010292732 0.005080943 -0.004754974 0.010484502 0.017445065 0.013961022 0.004914732 -0.012903224 0.001429033 -0.009390257 -0.004236816 -0.012423205 0.005600527 -0.012123139 0.007892488 0.007815291 0.022897161 -0.019723021 0.032155664 -0.008758235 -0.007004233 0.002368543 -0.012649873 -0.014055027 -0.002821728 0.008494254 0.001657703 -0.002499613 0.008090877 -0.007622472 -0.006172844 0.002277664 0.009841321 0.000618724 0.001975918 -0.015650640 -0.004222668 -0.001768516 0.015627944 -0.000242308 0.000829042 0.001437018 -0.002538137 0.004036820 0.000002422 -0.005282890 0.000999032 -0.003555799 0.002159741 0.000834232 -0.001401023 0.003323537 0.000582260 -0.000243891 -0.000030532 0.000898393 0.000911933 0.000559089 -0.002003076 0.000969573 0.001430230 0.005876209 -0.004450292 -0.005951019 -0.001086219 -0.006086020 -0.001291995 0.004513477 0.002314123 -0.001131260 0.003193013 -0.002192728 -0.001536752 0.004097102 -0.000832990 -0.001725232 -0.000496677 0.000043585 0.000914973 0.001488114 0.001658770 0.005561252 0.044679245 0.010548634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.496871806695 -729.496925695761 -0.000053889066 -729.497116795258 -0.000191099497 -729.497116333704 0.000000461555 -729.497117419727 -0.000001086023 -729.497117551521 -0.000000131794 -729.497117630927 -0.000000079406 -729.497117642418 -0.000000011491 -729.497117642649 -0.000000000231 -729.497117642772 -0.000000000123 -729.497117642741 0.000000000031 -729.497117643 11 7.258653609709e+02 -4.054771346660e+03 1.421315376157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.799635 -18.755945 -10.022478 -9.971397 -9.931783 -9.927221 -9.924936 -9.921691 -9.917014 -9.915587 -9.914626 -9.911702 -9.910893 -9.909622 -9.909138 -9.908899 -9.895075 -0.997644 -0.933609 -0.810539 -0.774621 -0.729226 -0.715184 -0.700104 -0.660678 -0.648557 -0.619908 -0.578883 -0.566467 -0.541369 -0.534946 -0.494443 -0.477549 -0.467872 -0.447682 -0.440128 -0.424490 -0.408659 -0.402656 -0.389510 -0.384696 -0.379005 -0.372342 -0.366549 -0.361809 -0.351739 -0.341450 -0.338615 -0.325956 -0.317112 -0.311044 -0.307579 -0.302496 -0.296890 -0.279523 -0.260137 -0.249088 -0.228266 -0.219789 -0.199575 -0.069604 -0.053428 -0.041207 0.007484 0.049889 0.071347 0.078913 0.091242 0.095658 0.096540 0.103842 0.113028 0.122201 0.128980 0.129991 0.132430 0.140003 0.149566 0.156660 0.157952 0.170389 0.174888 0.177928 0.182621 0.194432 0.202778 0.207745 0.220599 0.224307 0.232095 0.244139 0.249550 0.253400 0.264245 0.267759 0.275568 0.282225 0.286403 0.288480 0.304973 0.310769 0.322164 0.325331 0.330877 0.336097 0.341414 0.350388 0.357219 0.363387 0.368283 0.370390 0.379034 0.385266 0.393751 0.394837 0.407350 0.420792 0.421125 0.426264 0.440719 0.449018 0.455076 0.462889 0.475274 0.487541 0.495117 0.497936 0.520271 0.525940 0.528397 0.544158 0.556987 0.563655 0.585783 0.601025 0.624017 0.638795 0.655681 0.686085 0.696302 0.728931 0.736308 0.751863 0.767459 0.781342 0.788454 0.817841 0.839257 0.848837 0.872742 0.908494 0.922943 0.931623 0.941843 0.959385 0.975491 0.994324 1.005253 1.010683 1.034089 1.059564 1.080083 1.095497 1.115899 1.134305 1.151562 1.160198 1.170790 1.183107 1.200796 1.206079 1.226873 1.240350 1.262901 1.309419 1.322161 1.432668 1.446437 1.541340 1.664562 1.763956 22.293698 22.417757 22.493948 22.545591 22.573681 22.585896 22.613698 22.624451 22.637672 22.661311 22.692245 22.701406 22.713574 22.761902 22.811055 41.513295 41.557937 29.115710 29.116862 15.956721 15.957672 15.956991 15.955487 15.955077 15.952393 15.952915 15.951800 15.955886 15.954624 15.958033 15.955006 15.955458 15.958172 15.955639 2.467892 2.710364 1.519507 1.445131 1.487116 1.571812 1.547016 1.568536 1.657985 1.535367 1.486236 1.497462 1.576454 1.481077 1.634237 1.245504 1.162876 1.296576 1.312477 1.261194 1.501801 1.272519 1.406004 1.255112 1.145630 1.255340 1.615671 1.699618 1.310586 1.276050 1.380566 1.058590 1.509538 1.474898 1.473687 1.680373 1.797117 1.404382 1.185079 2.300635 1.567838 2.022908 1.309477 1.422162 1.536815 2.228327 1.511582 1.958019 1.210239 1.379103 1.439677 1.257023 1.212341 1.384995 1.600341 1.549414 1.284642 1.362322 1.150257 1.233630 1.354666 1.298435 1.119180 1.275813 1.108244 1.374463 1.263918 1.493482 1.509018 1.524180 1.418079 1.200487 1.332710 1.363752 1.646311 1.245571 1.339871 1.309044 1.974899 1.904186 1.726764 1.486768 1.415790 1.438158 1.763717 1.578377 1.817907 1.847495 1.875758 2.043988 1.915793 2.033580 1.751128 1.967502 1.891635 2.015047 1.915089 1.541354 1.934910 2.030877 1.957454 2.070066 1.761088 1.785288 1.632692 2.153520 2.065830 2.390636 1.865553 2.046038 2.638628 2.117203 2.255629 2.204213 1.859218 2.287725 2.146934 2.082680 2.924623 2.274511 2.274892 2.583879 2.535621 2.192996 2.329657 2.203907 2.255028 2.484976 2.411673 2.583733 2.515938 2.556535 2.802857 2.924353 2.779489 2.994635 2.977414 2.992117 3.003632 2.921155 3.022661 2.973554 2.997908 2.952490 2.731484 2.788291 2.667940 2.704285 2.722369 2.845327 2.711299 2.973455 2.960756 2.872841 2.849468 2.845533 2.806720 2.731561 2.886599 2.963743 2.903916 3.089112 5.079496 5.347160 57.413009 57.406029 57.409901 57.413479 57.408858 57.409784 57.402089 57.397601 57.394273 57.387993 57.397813 57.384337 57.395945 57.399626 57.386641 105.848181 105.840331 7.258653609709D+02 PT2743.200S 2018-03-14T16:01:58.000+01:00 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 O O C C C C C C 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13250 0.85916 0.96028 0.89685 1.03988 1.18533 1.16134 0.23179 0.38732 0.36093 1.13254 0.85913 0.98002 0.84578 1.19626 1.12676 1.05185 0.36780 0.34906 0.29159 1.17427 0.81399 0.71769 0.64289 0.85702 0.86638 0.92300 0.02665 0.09388 0.25548 1.17431 0.81408 0.72548 0.60157 0.88135 0.86289 0.88828 0.06539 0.10331 0.10506 1.17446 0.81386 0.73625 0.69690 0.87804 0.84054 0.82764 0.07093 0.11278 0.14657 1.17438 0.81380 0.75238 0.39440 0.90026 0.87780 0.81476 -0.09073 -0.00997 0.01075 1.17432 0.81422 0.72533 0.64135 0.89650 0.83078 0.92155 0.18249 0.06413 0.21673 1.17434 0.81371 0.75059 0.45107 0.89838 0.89567 0.81173 -0.06632 -0.06187 0.17443 1.17437 0.81372 0.75564 0.46283 0.90208 0.90951 0.79341 -0.02323 -0.14010 0.18381 1.17470 0.81389 0.80652 0.27497 0.78214 0.82799 0.81003 0.09276 0.15443 0.11089 1.17428 0.81424 0.72389 0.64554 0.87241 0.87382 0.92005 0.13022 0.11494 0.18424 1.17439 0.81407 0.74341 0.58387 0.88874 0.89130 0.81221 0.09905 0.16670 0.24661 1.17441 0.81388 0.75691 0.41273 0.90640 0.89385 0.77594 -0.14782 -0.06412 0.14036 1.17435 0.81404 0.74906 0.55726 0.90210 0.92517 0.79466 0.08935 0.19311 0.21860 1.17440 0.81405 0.75265 0.55566 0.91908 0.89965 0.79051 0.18997 0.12154 0.22597 1.17443 0.81412 0.75729 0.52002 0.91383 0.90614 0.77853 0.06116 0.05696 0.22684 1.17418 0.81430 0.72195 0.73296 0.93668 0.87797 0.92282 0.24555 0.16584 0.22321 0.51366 0.20925 0.51202 0.22123 0.51706 0.23761 0.51162 0.23774 0.51544 0.26283 0.51370 0.26486 0.50970 0.27961 0.51541 0.24081 0.51561 0.24306 0.51598 0.24948 0.51581 0.25742 0.51132 0.25935 0.50593 0.23228 0.50774 0.26666 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.215379 -0.200803 -0.371237 -0.221709 -0.297964 0.362184 -0.467397 0.158263 0.167971 0.151683 -0.453616 -0.420336 0.337465 -0.417695 -0.443476 -0.209321 -0.815446 0.277086 0.266744 0.245329 0.250638 0.221724 0.221437 0.210693 0.243786 0.241330 0.234542 0.226769 0.229337 0.261794 0.225604 0.00000 5.36906575e-01 -1.26856858e+00 1.23637130e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3647 -3.2244 3.1425 4.7047 -91.4515 -102.1517 -99.3290 10.8473 -8.6406 10.7465 6.1925 -4.5076 -1.6849 10.8473 -8.6406 10.7465 28.1206 -44.4913 4.9959 25.6404 -23.4155 3.2818 -2.3359 -6.3236 2.8012 -8.0476 -2979.9508 -1513.3950 -355.4049 25.7735 -53.5960 -11.5160 32.1030 56.3268 -24.3226 -777.6826 -601.3502 -315.6041 52.3479 -19.6923 -7.5262 0 -729.4971176 7.599E-9 3.753E-5 4.6039959,-3.3513225,-1.2526735,8.0647339,-6.4241025,7.9897228 C01 [X(C15H14O2)] 0.5369066 -1.2685686 1.2363713 @ -0.000099555 0.000057532 -0.000106861 0.000042714 -0.000048789 0.000071100 -0.000002979 0.000051673 -0.000001524 0.000023473 0.000043315 0.000018847 0.000109810 -0.000177551 0.000119083 0.000036449 -0.000051498 -0.000016271 0.000002438 -0.000002283 -0.000001380 -0.000031223 0.000074531 0.000006480 0.000004635 -0.000002307 -0.000007355 -0.000031474 0.000056578 -0.000066540 -0.000027189 -0.000007587 -0.000011352 0.000049673 0.000005509 0.000009130 0.000018345 -0.000004765 0.000001623 -0.000027922 -0.000009080 0.000014304 -0.000002926 -0.000023514 -0.000012641 0.000014968 0.000021386 -0.000001147 -0.000001510 -0.000042649 -0.000011882 -0.000007062 -0.000003200 0.000001611 -0.000017916 -0.000021306 0.000002485 -0.000007908 0.000023152 -0.000017963 -0.000002420 -0.000010219 -0.000000306 -0.000007361 0.000017170 -0.000006997 0.000003146 -0.000009346 0.000031656 0.000002672 0.000024849 0.000017657 -0.000027193 0.000010195 0.000000961 -0.000000409 0.000003618 0.000004371 -0.000004743 -0.000001187 -0.000004185 -0.000004505 -0.000004083 0.000000208 -0.000002659 0.000010876 -0.000007523 0.000001965 0.000012312 -0.000010066 -0.000003334 0.000006670 -0.000015523 212.15929999999992 AuxInfo=1/0/N:17,16,11,15,14,12,7,13,9,6,4,8,3,5,10,2,1/CRV:2.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,15.3,16.1/rA:31OO1CCCC3CC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s5;s6s8;s1s2s4;s7;s6s11;s8;s9;s13;s14s15;s13;s3;s4;s5;s7;s7;s11;s11;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000272408 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,11,15,14,12,7,13,9,6,4,8,3,5,10,2,1/CRV:2.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,15.3,16.1/rA:31OO1CCCC3CC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s5;s6s8;s1s2s4;s7;s6s11;s8;s9;s13;s14s15;s13;s3;s4;s5;s7;s7;s11;s11;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16512.inp" -scrdir="/scratch/" chk=000272408-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 000272408 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000238 0.000076 0.078364 0.015860 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.803470e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1178.0935157284 198 464 198 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 31 31 31 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 0 212.15929999999992 AuxInfo=1/0/N:17,16,11,15,14,12,7,13,9,6,4,8,3,5,10,2,1/CRV:2.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,15.3,16.1/rA:31OO1CCCC3CC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s5;s6s8;s1s2s4;s7;s6s11;s8;s9;s13;s14s15;s13;s3;s4;s5;s7;s7;s11;s11;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319760 0.000000 2.437772 3.635856 0.000000 2.431385 2.506585 1.548820 0.000000 1.516221 3.587687 1.557278 2.486607 0.000000 3.256911 4.339558 1.527847 2.563040 2.439568 0.000000 3.705924 3.065512 2.619009 1.561065 3.824850 2.886759 0.000000 2.498005 4.571942 2.437279 3.625383 1.514866 2.367316 4.637476 0.000000 3.337327 4.937811 2.428751 3.653164 2.412182 1.474408 4.217949 1.425398 0.000000 1.415502 1.241525 2.430658 1.542976 2.408952 3.286656 2.587465 3.505601 3.900624 0.000000 4.615648 4.488119 2.831180 2.593754 4.277556 2.470196 1.560849 4.733334 3.905711 3.817596 0.000000 4.267651 4.743685 2.499279 2.965981 3.699063 1.361001 2.523315 3.687019 2.590624 3.900789 1.520123 0.000000 3.316490 5.493180 3.819792 4.941580 2.630250 3.715894 5.995045 1.414110 2.483458 4.561509 6.118504 4.987552 0.000000 4.581039 6.116267 3.814156 4.995211 3.750155 2.620823 5.345870 2.461694 1.413643 5.183151 4.803038 3.313287 2.886830 0.000000 4.548802 6.559568 4.795131 5.981810 3.870084 4.268607 6.814057 2.415604 2.813698 5.680526 6.700950 5.367578 1.419503 2.463775 0.000000 5.061388 6.826916 4.794247 6.004966 4.301427 3.850603 6.544666 2.801039 2.425926 5.938444 6.153053 4.690373 2.475143 1.412101 1.418080 0.000000 3.512113 5.731864 4.614109 5.545246 3.135374 4.911212 6.810499 2.557687 3.877283 4.916702 7.184098 6.230746 1.517194 4.403835 2.563447 3.871034 0.000000 3.320415 4.520270 1.104972 2.207223 2.210481 2.173974 3.180990 3.064700 3.047766 3.329056 3.138074 2.975923 4.360005 4.338889 5.318336 5.310576 5.083510 0.000000 2.984735 2.922144 2.185118 1.108191 3.006801 3.465237 2.194153 4.355780 4.544022 2.135099 3.233121 3.856059 5.617864 5.924578 6.765815 6.894063 6.027759 2.378540 0.000000 2.099248 4.169149 2.259841 3.105327 1.102875 3.370362 4.586115 2.216760 3.297736 3.047899 5.081424 4.624999 2.955621 4.561252 4.301715 4.944196 3.016551 2.463626 3.265827 0.000000 3.728050 2.707692 3.228062 2.187899 4.155869 3.227557 1.104499 4.797454 4.358436 2.569236 2.181819 2.815722 6.055621 5.357836 6.789327 6.496573 6.882600 4.013001 2.980815 5.038313 0.000000 4.455116 3.431928 3.454309 2.197753 4.659831 3.917993 1.104401 5.630148 5.282449 3.193308 2.197095 3.479600 6.986886 6.429964 7.870773 7.635141 7.701136 3.806287 2.321231 5.274883 1.772641 0.000000 5.527085 5.094138 3.914048 3.539270 5.312446 3.380017 2.191415 5.671153 4.724034 4.626149 1.104622 2.173697 7.019041 5.428484 7.485726 6.806405 8.140337 4.234830 4.148087 6.158077 2.471647 2.542173 0.000000 5.093816 5.132938 2.983866 2.906540 4.536945 2.904157 2.195393 5.107570 4.351801 4.357263 1.110924 2.176959 6.509334 5.291357 7.146211 6.634595 7.523654 2.881191 3.221424 5.156468 3.093104 2.491437 1.775344 0.000000 5.099411 5.544462 3.517914 4.012570 4.556015 2.152720 3.408304 4.239756 2.934161 4.799819 2.275183 1.096648 5.389223 3.177290 5.492932 4.569640 6.755323 3.983503 4.935761 5.521187 3.474307 4.321181 2.466270 2.944876 0.000000 5.401923 6.676993 4.352817 5.439377 4.601740 2.938943 5.497687 3.461224 2.190110 5.795384 4.695838 3.180340 3.982051 1.095241 3.457069 2.183800 5.499036 4.814402 6.394516 5.457912 5.487953 6.554833 5.137460 5.194856 2.702950 0.000000 5.366888 7.394849 5.831795 6.992640 4.787882 5.363814 7.869106 3.413240 3.909987 6.580119 7.793865 6.456514 2.175166 3.449071 1.096413 2.177532 2.767342 6.329072 7.744511 5.088455 7.808113 8.919992 8.569389 8.239839 6.541895 4.352273 0.000000 6.122450 7.811548 5.831077 7.028982 5.396759 4.776207 7.458402 3.896871 3.423261 6.971161 6.955951 5.452282 3.457605 2.174831 2.174948 1.096007 4.737479 6.317291 7.942016 6.027609 7.360092 8.554461 7.509719 7.450680 5.145875 2.513324 2.492352 0.000000 4.514573 6.649959 5.669361 6.609893 4.217602 5.830978 7.827870 3.468797 4.656792 5.917331 8.161485 7.120803 2.175584 4.912803 2.668183 4.082823 1.102912 6.139338 7.121132 4.109490 7.833680 8.744060 9.083139 8.534962 7.543073 5.986826 2.412547 4.754091 0.000000 2.924966 4.977545 4.574133 5.213410 3.035152 5.031932 6.502355 2.842214 4.197214 4.326379 7.103241 6.302494 2.171944 4.897139 3.318006 4.526930 1.104951 5.176318 5.667545 2.959096 6.485124 7.333783 8.038729 7.516903 6.897438 5.971638 3.582680 5.432648 1.789463 0.000000 3.811054 6.086468 4.633913 5.632613 3.193001 5.156860 7.012822 2.924131 4.272141 5.178682 7.369900 6.515496 2.181239 4.928442 3.272273 4.507265 1.107368 4.877915 5.937717 2.708003 7.245478 7.827598 8.393121 7.552332 7.138215 6.005687 3.490357 5.390510 1.784048 1.779676 0.000000 C15H14O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,16,11,15,14,12,7,13,9,6,4,8,3,5,10,2,1/CRV:2.3,4.3,5.3,6.3,8.3,9.3,10.3,12.3,15.3,16.1/rA:31OO1CCCC3CC3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s5;s6s8;s1s2s4;s7;s6s11;s8;s9;s13;s14s15;s13;s3;s4;s5;s7;s7;s11;s11;s12;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8129241 0.4112463 0.3032068 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= 8515 NPrTT= 43764 LenC2= 7941 LenP2D= 26917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.06D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -729.205001733107 -729.160252225478 0.044749507629 -729.359842913013 -0.199590687535 -729.381087794959 -0.021244881945 -729.484581719562 -0.103493924604 -729.496148708567 -0.011566989005 -729.496950368290 -0.000801659723 -729.497072703736 -0.000122335446 -729.497087897486 -0.000015193750 -729.497150419536 -0.000062522050 -729.497150109341 0.000000310195 -729.497150874680 -0.000000765339 -729.497150962476 -0.000000087796 -729.497151016097 -0.000000053621 -729.497151021480 -0.000000005383 -729.497151021610 -0.000000000130 -729.497151021612 -0.000000000002 -729.497151021638 -0.000000000026 -729.497151022 18 7.258651638844e+02 -4.054771308904e+03 1.421315478269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023939. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.63D-15 1.04D-09 XBig12= 4.72D+02 1.53D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.63D-15 1.04D-09 XBig12= 1.10D+02 2.18D+00. 93 vectors produced by pass 2 Test12= 8.63D-15 1.04D-09 XBig12= 4.65D-01 4.94D-02. 93 vectors produced by pass 3 Test12= 8.63D-15 1.04D-09 XBig12= 2.28D-04 9.91D-04. 66 vectors produced by pass 4 Test12= 8.63D-15 1.04D-09 XBig12= 3.83D-08 1.61D-05. 5 vectors produced by pass 5 Test12= 8.63D-15 1.04D-09 XBig12= 6.10D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 8.63D-15 1.04D-09 XBig12= 1.97D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 446 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.267 11.751 164.500 4.456 -9.561 102.916 406.257 40.573 318.638 1.996 -25.699 191.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2191.200S 2018-03-14T16:11:14.000+01:00 -18.79961 -18.75594 -10.02246 -9.97139 -9.93177 -9.92722 -9.92495 -9.92169 -9.91702 -9.91560 -9.91463 -9.91171 -9.91090 -9.90963 -9.90915 -9.90891 -9.89508 -0.99763 -0.93360 -0.81054 -0.77463 -0.72923 -0.71519 -0.70010 -0.66068 -0.64856 -0.61991 -0.57888 -0.56647 -0.54137 -0.53495 -0.49444 -0.47754 -0.46788 -0.44769 -0.44013 -0.42449 -0.40865 -0.40266 -0.38951 -0.38470 -0.37901 -0.37234 -0.36655 -0.36181 -0.35174 -0.34145 -0.33861 -0.32596 -0.31711 -0.31104 -0.30758 -0.30249 -0.29689 -0.27952 -0.26013 -0.24908 -0.22826 -0.21978 -0.19958 -0.06960 -0.05343 -0.04119 0.00748 0.04989 0.07134 0.07892 0.09122 0.09566 0.09654 0.10385 0.11303 0.12220 0.12898 0.13000 0.13243 0.14000 0.14957 0.15666 0.15795 0.17039 0.17490 0.17792 0.18262 0.19444 0.20277 0.20775 0.22060 0.22432 0.23210 0.24414 0.24954 0.25341 0.26425 0.26775 0.27557 0.28221 0.28640 0.28846 0.30497 0.31076 0.32218 0.32535 0.33088 0.33609 0.34141 0.35038 0.35722 0.36338 0.36827 0.37038 0.37902 0.38521 0.39373 0.39483 0.40736 0.42079 0.42112 0.42628 0.44073 0.44903 0.45506 0.46287 0.47523 0.48754 0.49510 0.49793 0.52024 0.52594 0.52840 0.54415 0.55702 0.56365 0.58578 0.60105 0.62403 0.63882 0.65572 0.68608 0.69627 0.72894 0.73630 0.75186 0.76746 0.78133 0.78844 0.81782 0.83927 0.84880 0.87276 0.90850 0.92294 0.93163 0.94184 0.95939 0.97550 0.99433 1.00526 1.01067 1.03410 1.05956 1.08009 1.09550 1.11590 1.13430 1.15156 1.16022 1.17080 1.18313 1.20082 1.20613 1.22690 1.24036 1.26291 1.30945 1.32218 1.43267 1.44642 1.54135 1.66455 1.76396 22.29369 22.41778 22.49394 22.54558 22.57368 22.58589 22.61369 22.62445 22.63767 22.66131 22.69224 22.70140 22.71357 22.76189 22.81105 41.51331 41.55795 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 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.215454 -0.200827 -0.371136 -0.221451 -0.297771 0.361734 -0.467777 0.157867 0.168358 0.151770 -0.453603 -0.420142 0.337345 -0.417743 -0.443462 -0.209311 -0.815366 0.277108 0.266655 0.245348 0.250726 0.221789 0.221439 0.210720 0.243764 0.241342 0.234550 0.226786 0.229330 0.261796 0.225615 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 O O C C C C C C C C C C C C C C C -0.215454 -0.200827 -0.094027 0.045204 -0.052424 0.361734 0.004737 0.157867 0.168358 0.151770 -0.021443 -0.176378 0.337345 -0.176400 -0.208912 0.017476 -0.098625 0.00000 -4.07273903e-01 1.22736502e+00 1.32443671e+00 2.21267040e+02 1.17509896e+01 1.64499991e+02 4.45615563e+00 -9.56075866e+00 1.02916261e+02 -12.6442 -6.1130 -0.0005 0.0002 0.0004 11.8297 52.4593 71.3773 92.2222 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.3829 71.3337 92.1644 102.6982 157.4943 162.4418 214.8207 240.4815 268.6648 297.7188 331.7610 397.5515 421.8899 436.7189 465.5044 490.8053 535.2710 554.1591 559.2778 580.6916 598.9174 639.3016 678.3123 715.6296 757.0483 764.9653 780.9880 794.4351 834.0935 841.4622 869.6026 872.1073 892.5740 903.8711 911.8570 953.7597 982.7654 988.1367 1013.1045 1028.0688 1046.7971 1048.2688 1070.1830 1080.5850 1093.0521 1115.7410 1163.9664 1175.5564 1180.9402 1190.1382 1220.1018 1225.3368 1253.3184 1262.9137 1274.7490 1279.0560 1286.2809 1294.0766 1308.1598 1331.3494 1339.1467 1391.3179 1401.1434 1427.2775 1464.6575 1469.7010 1475.3445 1478.3285 1483.5618 1601.6081 1606.5979 1680.5676 1691.4728 2957.8803 2977.0063 2988.1415 3012.9942 3016.8061 3051.0057 3052.3584 3057.5331 3074.1950 3091.6421 3122.8657 3128.4519 3137.1891 3157.5700 4.5781 5.3488 1.2858 2.0314 3.5481 6.0965 3.1497 3.6489 2.5281 2.9560 5.2303 3.9896 6.2860 4.5459 3.4831 4.1183 4.0143 4.6846 4.4242 5.2945 3.6955 5.1055 5.2504 2.7892 3.7923 2.5511 3.1285 1.7912 3.9344 1.9682 3.8896 2.5486 2.9990 1.3954 2.9455 2.8571 1.3518 1.8054 2.1724 2.4535 1.6727 2.6766 2.6480 1.7815 2.1275 2.1785 1.3297 1.3521 1.3860 1.8982 1.6869 1.6039 1.4968 1.4610 1.3547 1.5630 1.4680 2.1774 1.3551 1.9325 1.5949 3.6574 1.3895 2.7297 1.0892 1.0570 2.3734 1.0842 1.2721 7.3154 7.1989 8.6457 12.7728 1.0680 1.0387 1.0820 1.0634 1.0841 1.0919 1.0886 1.0954 1.1041 1.0996 1.0864 1.0933 1.0914 1.0991 0.0074 0.0160 0.0064 0.0126 0.0519 0.0948 0.0856 0.1243 0.1075 0.1544 0.3392 0.3715 0.6592 0.5108 0.4447 0.5845 0.6777 0.8476 0.8154 1.0519 0.7810 1.2294 1.4233 0.8416 1.2806 0.8795 1.1243 0.6661 1.6127 0.8211 1.7330 1.1420 1.4077 0.6717 1.4430 1.5313 0.7692 1.0386 1.3137 1.5279 1.0799 1.7329 1.7868 1.2256 1.4976 1.5979 1.0614 1.1009 1.1389 1.5841 1.4795 1.4189 1.3853 1.3729 1.2970 1.5066 1.4311 2.1484 1.3663 2.0181 1.6851 4.1713 1.6072 3.2763 1.3766 1.3452 3.0438 1.3961 1.6496 11.0560 10.9479 14.3868 21.5311 5.5052 5.4237 5.6923 5.6875 5.8130 5.9886 5.9755 6.0334 6.1480 6.1923 6.2422 6.3044 6.3289 6.4566 2.7350 2.5463 0.8741 0.4202 0.7931 1.4107 1.8282 3.9148 1.0492 0.3182 4.3203 1.1417 5.3345 1.4875 1.7298 0.3645 1.6301 2.5736 1.5367 0.9504 3.1630 3.7152 3.9250 11.7680 8.8967 10.0753 2.2316 63.8284 14.1683 14.6261 106.0095 13.6712 5.1262 0.5385 4.2892 26.5710 0.5014 3.5072 6.8752 29.0107 12.1662 4.0106 97.8491 12.7606 53.9375 1.6542 5.5647 4.6790 0.2775 7.4703 2.5775 3.5768 3.6187 0.6531 1.7956 4.0821 6.1810 1.3637 4.3070 5.3771 4.5229 10.3453 13.4926 0.7632 5.5093 13.1532 8.3494 11.6718 25.8311 14.3384 10.0461 1.8049 324.3449 45.2709 24.9417 10.3085 29.1860 9.6915 58.6409 27.1040 11.0329 30.0317 19.4234 3.5220 15.5196 17.1870 31.7481 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.03 0.03 0.07 -0.22 0.20 0.01 0.02 -0.02 0.01 0.03 -0.04 0.00 0.02 -0.02 -0.01 0.04 0.04 -0.09 0.03 -0.19 0.01 0.02 -0.02 -0.02 0.05 0.07 0.03 -0.09 0.08 -0.01 0.02 -0.09 -0.03 0.05 0.03 0.02 0.00 -0.08 -0.04 0.07 0.15 0.00 0.02 -0.01 -0.03 0.06 0.11 0.06 -0.04 -0.22 0.02 -0.01 -0.02 0.09 0.14 -0.02 -0.01 0.05 0.00 -0.29 0.07 -0.18 -0.05 0.00 -0.38 -0.05 0.03 -0.12 0.08 -0.03 -0.11 -0.05 0.08 0.08 -0.06 0.09 0.23 0.01 0.01 -0.04 -0.05 0.08 0.18 0.06 -0.03 -0.22 0.07 0.04 -0.32 0.10 -0.15 -0.25 0.06 0.05 -0.20 0.24 -0.06 0.13 -0.05 -0.02 -0.07 0.01 -0.01 0.07 -0.01 -0.04 -0.16 -0.02 -0.04 -0.12 0.07 -0.01 0.14 -0.03 -0.02 -0.10 -0.02 -0.02 -0.10 0.12 -0.02 0.02 -0.02 0.00 0.01 -0.01 -0.04 -0.10 -0.07 0.03 0.04 -0.04 0.01 0.01 -0.09 0.07 0.16 -0.08 0.06 0.14 -0.10 0.04 0.08 -0.16 -0.01 -0.06 -0.05 0.00 0.12 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