Gaussian 09 GINC-KIMIK2026 CBGUSER 000168703 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.21299999999985 0 1 AuxInfo=1/0/N:16,11,8,18,17,5,15,14,13,12,10,6,9,7,2,3,4,1/E:(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34SOO1O1CC3C3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s7;s9;s8;s6;s10s12;s9;s10;s11;s14;s15s17;s5;s5;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7900.inp" -scrdir="/scratch/" chk=000168703.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000168703 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 32 16 16 16 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 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 5 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 2 3 4 7 34 6 8 19 20 7 12 9 11 21 22 10 14 13 15 16 23 24 13 25 26 17 27 18 28 29 30 31 18 32 33 1.6306 1.4503 1.4498 1.7631 0.9862 1.4952 1.5348 1.1012 1.0952 1.3953 1.3917 1.4045 1.5286 1.1 1.0934 1.4152 1.4044 1.4045 1.4044 1.5204 1.0962 1.0961 1.3952 1.0869 1.088 1.3951 1.0795 1.3952 1.088 1.0946 1.0947 1.0946 1.3918 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 6 8 8 19 5 5 7 1 1 6 5 5 5 11 11 21 7 7 10 9 9 13 8 8 8 16 16 23 6 6 13 10 10 12 9 9 17 10 10 18 11 11 11 29 29 30 14 14 18 15 15 17 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 3 4 7 4 7 7 34 8 19 20 19 20 20 7 12 12 6 9 9 11 21 22 21 22 22 10 14 14 13 15 15 16 23 24 23 24 24 13 25 25 12 26 26 17 27 27 18 28 28 29 30 31 30 31 31 18 32 32 17 33 33 107.4363 108.5567 104.6472 121.3593 107.3542 106.2995 115.4438 112.116 107.7342 113.3198 106.9376 114.3326 101.4062 121.8662 118.0905 120.0433 117.6808 121.634 120.6852 111.6565 107.8372 114.4695 107.6006 110.9525 103.7478 119.266 121.4591 119.2748 119.2843 119.2759 121.4398 111.5091 109.9339 109.821 109.3349 108.8773 107.2619 120.0421 121.0305 118.9271 120.679 120.5192 118.8017 120.6848 125.2072 113.6577 120.6829 120.5379 118.7791 110.9948 111.0097 110.256 108.3222 108.0955 108.0564 120.0434 120.051 119.8832 120.0382 119.9498 120.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 2 3 3 4 4 8 8 19 19 20 20 6 6 6 19 19 19 20 20 20 5 5 12 12 5 5 7 7 1 1 6 6 5 5 5 21 21 21 22 22 22 7 7 14 14 7 7 10 10 9 9 15 15 9 9 13 13 8 8 8 23 23 23 24 24 24 6 6 25 25 9 9 27 27 10 10 28 28 14 14 32 32 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 2 2 2 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 12 12 12 12 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 34 34 34 6 9 6 9 6 9 7 12 7 12 7 12 11 21 22 11 21 22 11 21 22 1 9 1 9 13 25 13 25 10 14 10 14 16 23 24 16 23 24 16 23 24 13 15 13 15 17 27 17 27 12 26 12 26 18 28 18 28 29 30 31 29 30 31 29 30 31 10 26 10 26 18 32 18 32 17 33 17 33 15 33 15 33 -47.6301 179.4624 66.2755 -143.9767 36.0336 -30.0131 149.9972 101.2436 -78.7461 90.0314 -89.9987 -152.574 27.3959 -41.2306 138.7393 -178.4077 63.5876 -51.2926 63.7227 -54.282 -169.1622 -47.6602 -165.6648 79.4549 0.0161 -179.9941 -179.9533 0.0366 -179.9937 0.2122 -0.0232 -179.8173 179.9675 -0.0184 -0.0219 179.9922 178.3381 -60.2305 57.5605 -63.5155 57.9159 175.7069 49.3423 170.7737 -71.4353 -0.0056 -179.9881 179.9805 -0.0019 -179.997 8.2052 0.0171 -171.7806 0.0188 179.9572 -179.9991 -0.0607 -0.014 179.8967 -179.9961 -0.0854 60.0862 -60.4497 179.8379 -61.6925 177.7716 58.0592 -178.5859 60.8782 -58.8342 -0.0045 -179.944 179.794 -0.1455 -0.0164 -178.2937 172.672 -5.6053 0.015 179.6011 -179.8973 -0.3112 0.0003 -179.5856 178.2804 -1.3055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 9420 LenP2D= 30320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.07D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00263 0.00327 0.00417 0.00497 0.00942 0.01626 0.01781 0.01976 0.02015 0.02067 0.02096 0.02110 0.02132 0.02157 0.02164 0.02175 0.02203 0.02209 0.02523 0.02797 0.03591 0.03625 0.04513 0.04829 0.04882 0.05462 0.05564 0.05612 0.08230 0.08337 0.09164 0.09513 0.10131 0.12015 0.12221 0.12888 0.13083 0.13891 0.15291 0.15904 0.15980 0.15994 0.16005 0.16009 0.16018 0.16036 0.16085 0.17262 0.17591 0.21184 0.21852 0.21981 0.22090 0.22181 0.22446 0.22801 0.24415 0.24761 0.26242 0.29031 0.29127 0.29650 0.30211 0.31332 0.33227 0.33527 0.33768 0.34111 0.34120 0.34264 0.34288 0.34293 0.34426 0.34636 0.35047 0.35067 0.35165 0.35243 0.35280 0.36099 0.38250 0.41520 0.42340 0.44077 0.44487 0.44628 0.45565 0.45944 0.46474 0.47071 0.50359 0.53953 0.62331 0.75274 0.85219 RFO step: Lambda=-2.09929064D-07. 1 2 3 0.00115164 0.00000113 0.00000000 0.00000109 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.53437 3.05764 3.06279 3.61562 1.89339 2.87358 2.94242 2.09069 2.08196 2.65164 2.72216 2.72789 2.91800 2.09608 2.09150 2.74915 2.71274 2.70310 2.70674 2.91704 2.09699 2.09384 2.62314 2.07012 2.07131 2.63990 2.06168 2.63433 2.07144 2.09100 2.09013 2.08902 2.69853 2.06959 2.06911 1.87800 1.88474 1.65667 2.02903 2.01011 1.96066 1.86192 1.95150 1.88861 1.95448 1.89593 1.88864 1.88273 2.22666 2.03646 2.01929 2.07296 2.02486 2.18537 1.95168 1.91269 1.90754 1.91647 1.90762 1.86581 2.02815 2.19753 2.05748 2.08275 2.09102 2.10940 1.96357 1.91121 1.89804 1.91278 1.91466 1.86070 2.13551 2.04640 2.10128 2.11495 2.07206 2.09617 2.10706 2.09651 2.07956 2.10969 2.06712 2.10638 1.93983 1.93568 1.94329 1.87942 1.88175 1.88120 2.11652 2.08087 2.08580 2.08458 2.10430 2.09430 1.14492 -1.05810 -3.07231 -1.89728 1.24270 0.05879 -3.08442 2.43559 -0.70761 1.45781 -1.63959 -2.73804 0.44774 -0.66520 2.52058 -3.12304 1.03085 -1.00846 1.07713 -1.05216 -3.09148 -0.96250 -3.09180 1.15208 0.07166 -3.06816 -3.11375 0.02962 3.08878 -0.05137 -0.01395 3.12909 3.11739 -0.03174 -0.02593 3.10812 -3.11692 -0.98535 1.04159 -0.98979 1.14177 -3.11448 1.05174 -3.09988 -1.07294 0.00599 3.14139 -3.12869 0.00671 -3.13768 0.01551 -0.00374 -3.13374 0.00778 -3.13462 -3.12756 0.01323 -0.00435 3.13964 3.13095 -0.00824 1.04842 -1.04177 -3.13652 -1.08226 3.11073 1.01598 -3.11955 1.07344 -1.02131 -0.00384 3.13857 3.13627 -0.00451 -0.00170 3.14057 3.12841 -0.01251 -0.00114 -3.14072 3.13800 -0.00158 0.00423 -3.13936 -3.13803 0.00156 0.00003 0.00027 -0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 -0.00009 0.00002 -0.00001 0.00000 0.00001 0.00006 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00007 0.00006 -0.00003 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00005 -0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 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 0.00047 0.00024 -0.00018 -0.00016 -0.00002 0.00000 -0.00006 0.00004 0.00001 0.00007 0.00000 -0.00014 0.00004 -0.00001 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-0.00017 -0.00023 0.00043 0.00037 0.00009 -0.00012 -0.00045 -0.00066 -0.00010 -0.00033 -0.00004 -0.00027 0.00004 0.00001 0.00010 -0.00007 -0.00011 -0.00001 -0.00020 -0.00023 -0.00014 -0.00024 -0.00026 -0.00002 -0.00005 0.00040 0.00059 0.00017 0.00035 0.00017 0.00035 0.00019 0.00038 -0.00010 0.00000 -0.00012 -0.00002 0.00016 0.00014 0.00015 0.00014 0.00012 0.00013 -0.00006 -0.00007 -0.00007 0.00019 0.00001 0.00041 0.00022 -0.00014 -0.00015 -0.00033 -0.00033 0.00013 0.00013 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 3.53491 3.05818 3.06263 3.61560 1.89331 2.87355 2.94241 2.09070 2.08195 2.65175 2.72212 2.72762 2.91810 2.09605 2.09147 2.74919 2.71289 2.70301 2.70681 2.91711 2.09695 2.09381 2.62321 2.07013 2.07130 2.63984 2.06166 2.63427 2.07144 2.09099 2.09013 2.08901 2.69860 2.06958 2.06912 1.87759 1.88519 1.65638 2.02962 2.01010 1.96020 1.86223 1.95156 1.88859 1.95453 1.89589 1.88862 1.88269 2.22671 2.03652 2.01921 2.07273 2.02504 2.18541 1.95155 1.91265 1.90784 1.91651 1.90754 1.86574 2.02821 2.19748 2.05746 2.08271 2.09099 2.10947 1.96355 1.91126 1.89784 1.91273 1.91473 1.86084 2.13554 2.04645 2.10120 2.11494 2.07210 2.09615 2.10709 2.09647 2.07956 2.10970 2.06715 2.10633 1.93982 1.93568 1.94327 1.87944 1.88176 1.88121 2.11647 2.08096 2.08575 2.08464 2.10427 2.09428 1.14205 -1.06172 -3.07543 -1.89857 1.24146 0.05687 -3.08629 2.43406 -0.70910 1.45780 -1.64021 -2.73808 0.44710 -0.66528 2.51990 -3.12167 1.03229 -1.00708 1.07851 -1.05071 -3.09008 -0.96104 -3.09026 1.15355 0.07149 -3.06838 -3.11332 0.02999 3.08887 -0.05149 -0.01440 3.12843 3.11729 -0.03208 -0.02598 3.10784 -3.11687 -0.98534 1.04169 -0.98987 1.14167 -3.11449 1.05154 -3.10011 -1.07308 0.00575 3.14113 -3.12872 0.00665 -3.13728 0.01610 -0.00357 -3.13339 0.00794 -3.13427 -3.12736 0.01361 -0.00445 3.13965 3.13083 -0.00826 1.04858 -1.04163 -3.13638 -1.08212 3.11085 1.01611 -3.11961 1.07336 -1.02138 -0.00364 3.13858 3.13667 -0.00429 -0.00184 3.14042 3.12809 -0.01284 -0.00101 -3.14058 3.13803 -0.00155 0.00422 -3.13937 -3.13804 0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000268 0.000026 0.005263 0.001152 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.898613e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 5 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 2 3 4 7 34 6 8 19 20 7 12 9 11 21 22 10 14 13 15 16 23 24 13 25 26 17 27 18 28 29 30 31 18 32 33 1.8703 1.618 1.6208 1.9133 1.0019 1.5206 1.5571 1.1063 1.1017 1.4032 1.4405 1.4435 1.5441 1.1092 1.1068 1.4548 1.4355 1.4304 1.4323 1.5436 1.1097 1.108 1.3881 1.0955 1.0961 1.397 1.091 1.394 1.0962 1.1065 1.106 1.1055 1.428 1.0952 1.0949 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 6 6 6 8 8 19 5 5 7 1 1 6 5 5 5 11 11 21 7 7 10 9 9 13 8 8 8 16 16 23 6 6 13 10 10 12 9 9 17 10 10 18 11 11 11 29 29 30 14 14 18 15 15 17 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 3 4 7 4 7 7 34 8 19 20 19 20 20 7 12 12 6 9 9 11 21 22 21 22 22 10 14 14 13 15 15 16 23 24 23 24 24 13 25 25 12 26 26 17 27 27 18 28 28 29 30 31 30 31 31 18 32 32 17 33 33 107.6013 107.9877 94.9202 116.2549 115.1706 112.3378 106.6802 111.8128 108.2094 111.9835 108.6288 108.2109 107.8727 127.5782 116.6808 115.697 118.7717 116.0158 125.2125 111.8233 109.5889 109.2937 109.8057 109.2988 106.9032 116.2046 125.9092 117.8848 119.3328 119.8067 120.8596 112.5043 109.5044 108.7496 109.594 109.7017 106.61 122.3556 117.25 120.3944 121.1778 118.7203 120.1018 120.7258 120.1211 119.1499 120.8762 118.4372 120.6864 111.1444 110.9063 111.3426 107.6828 107.8162 107.785 121.2674 119.2252 119.5074 119.4379 120.5675 119.9945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 2 3 3 4 4 8 8 19 19 20 20 6 6 6 19 19 19 20 20 20 5 5 12 12 5 5 7 7 1 1 6 6 5 5 5 21 21 21 22 22 22 7 7 14 14 7 7 10 10 9 9 15 15 9 9 13 13 8 8 8 23 23 23 24 24 24 6 6 25 25 9 9 27 27 10 10 28 28 14 14 32 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 2 2 2 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 12 12 12 12 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 34 34 34 6 9 6 9 6 9 7 12 7 12 7 12 11 21 22 11 21 22 11 21 22 1 9 1 9 13 25 13 25 10 14 10 14 16 23 24 16 23 24 16 23 24 13 15 13 15 17 27 17 27 12 26 12 26 18 28 18 28 29 30 31 29 30 31 29 30 31 10 26 10 26 18 32 18 32 17 33 17 33 15 33 15 65.5993 -60.6249 -176.0307 -108.7061 71.2015 3.3682 -176.7242 139.5491 -40.5433 83.5266 -93.9414 -156.8781 25.6539 -38.1134 144.4186 -178.9368 59.0635 -57.7803 61.7151 -60.2846 -177.1285 -55.1474 -177.1471 66.009 4.1059 -175.7924 -178.4047 1.6969 176.974 -2.9431 -0.7993 179.2836 178.6132 -1.8188 -1.4859 178.082 -178.5862 -56.4564 59.6786 -56.711 65.4188 -178.4463 60.2603 -177.6098 -61.4749 0.3431 179.9883 -179.261 0.3842 -179.7758 0.8885 -0.2144 -179.55 0.4455 -179.6005 -179.1958 0.7582 -0.2492 179.8884 179.3904 -0.472 60.0703 -59.6893 -179.7095 -62.0089 178.2316 58.2114 -178.7371 61.5034 -58.5168 -0.2198 179.8269 179.6948 -0.2585 -0.0972 179.9412 179.2449 -0.7168 -0.065 -179.9499 179.7943 -0.0906 0.2425 -179.872 -179.796 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.21299999999985 AuxInfo=1/0/N:16,11,8,18,17,5,15,14,13,12,10,6,9,7,2,3,4,1/E:(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34SOO1O1CC3C3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s7;s9;s8;s6;s10s12;s9;s10;s11;s14;s15s17;s5;s5;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630573 0.000000 1.450342 2.485863 0.000000 1.449803 2.503068 2.528623 0.000000 3.017812 4.423904 2.566816 3.731702 0.000000 2.709437 3.891180 2.927216 3.475021 1.495178 0.000000 1.763120 2.687245 2.595679 2.577856 2.526888 1.395290 0.000000 3.607609 4.676627 2.660766 4.663457 1.534824 2.513796 3.364806 0.000000 2.771062 3.057423 3.848665 3.341486 3.815357 2.433017 1.404495 4.595225 0.000000 4.075656 4.426797 4.982829 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6.382232 6.137366 5.655541 7.992060 4.273907 5.281755 6.146313 2.837452 7.269039 7.591297 2.199866 5.768749 6.896645 8.321671 8.853604 1.106509 9.448181 9.700001 4.435474 4.770612 2.607912 3.187444 2.550299 3.109831 5.476693 7.461147 8.401715 9.272308 0.000000 5.519058 5.121844 4.652705 7.054295 4.282678 5.277766 5.806062 2.830618 6.992268 7.641099 2.196504 6.146602 7.242969 7.825010 8.921001 1.106047 9.045157 9.552942 4.805683 4.451849 3.142476 2.622325 3.107724 2.543995 6.139845 8.005732 7.679687 9.526656 1.786389 0.000000 6.675729 6.641877 5.565322 8.192756 4.764637 6.052065 6.854399 3.531174 8.144108 8.670369 2.201575 6.793874 8.041471 9.128307 10.016137 1.105462 10.377057 10.792448 4.926858 4.877599 3.812630 3.821044 2.528350 2.531110 6.525884 8.708840 9.038623 10.531756 1.787434 1.786706 0.000000 5.139940 4.968110 6.756551 4.579876 7.332425 5.965009 4.713385 7.895724 3.449361 3.926126 9.336621 6.187208 5.356480 2.155211 3.425294 10.135536 1.095181 2.186135 8.088025 7.497913 8.020568 7.344357 9.952209 9.401096 7.263221 5.963585 2.463143 4.341839 10.287360 9.757515 11.162349 0.000000 6.561469 6.508829 8.107362 6.369967 7.774408 6.260736 5.406505 8.406973 3.966440 3.454301 9.936697 5.887482 4.654057 3.447046 2.166709 10.761540 2.191198 1.094925 8.271144 8.218338 8.246462 8.108964 10.355200 10.230369 6.808216 4.797960 4.334486 2.510267 10.689245 10.572873 11.832647 2.514795 0.000000 2.361712 1.001937 3.014019 2.985491 4.936488 4.634122 3.687414 4.722968 4.201672 5.533448 5.616662 5.840351 6.210145 4.004325 6.432884 6.040551 5.169599 6.291297 6.042175 4.726584 5.318816 3.708756 6.602725 5.370454 6.680270 7.257678 3.277130 7.444340 6.567046 5.324538 6.874562 5.435772 7.223184 0.000000 0.5923985 0.2583065 0.2015756 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 9320 LenP2D= 29691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.06D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1164.82775869412 -1164.80633851296 0.021420181161 -1165.28288792290 -0.476549409946 -1165.36934634824 -0.086458425342 -1165.48370836578 -0.114362017540 -1165.49061409277 -0.006905726990 -1165.49241697453 -0.001802881754 -1165.49274817874 -0.000331204214 -1165.49279449932 -0.000046320583 -1165.49279619421 -0.000001694887 -1165.49289779850 -0.000101604290 -1165.49289788845 -0.000000089952 -1165.49289795110 -0.000000062647 -1165.49289819420 -0.000000243103 -1165.49289821475 -0.000000020550 -1165.49289821584 -0.000000001089 -1165.49289821602 -0.000000000180 -1165.49289821606 -0.000000000040 -1165.49289821608 -0.000000000013 -1165.49289822 19 1.163082894255e+03 -5.760738531628e+03 1.919180984442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.45861498e-01 -1.64753824e+00 1.11804531e+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 16 8 8 8 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 -0.057548647 -0.073664117 0.027005430 -0.039276443 0.054295765 0.060578204 0.163575528 0.004320876 0.048492309 -0.042458112 0.083690492 -0.143668590 0.008850143 -0.014847479 -0.012040205 0.019752253 0.025816153 -0.007935721 -0.004373747 -0.045950692 0.008024490 0.006906871 -0.011317766 0.000197399 0.001112147 0.019959870 0.001389026 -0.004429316 -0.010617214 0.001753890 -0.002254747 0.004524614 0.002602147 -0.025570094 -0.022729984 0.004806850 0.017443662 -0.014059291 -0.004800020 -0.036051446 0.016071716 -0.003009072 -0.022322358 0.000318376 0.004839782 0.005457181 -0.000209321 0.001086104 0.009234227 0.014331240 -0.000910654 -0.010246290 -0.024398786 0.002466994 0.000733387 -0.008476607 -0.000535080 0.002451004 0.008693877 0.004961404 -0.000893404 -0.009212672 0.001482597 -0.001902959 0.008435900 -0.002176058 0.001506772 -0.005258626 -0.006459986 -0.000799805 0.006031438 -0.004386166 0.005812555 -0.001632155 -0.001953798 -0.004539385 -0.004118456 0.000689637 0.010197124 0.003308525 0.000965470 0.000395961 -0.005995529 -0.000959934 -0.000103997 -0.006294099 0.004788216 -0.001639707 0.004811129 0.004724324 0.007769617 0.000741138 0.000834324 -0.002687884 0.005281992 0.000727503 -0.006145205 -0.001743115 0.001288798 0.002045114 -0.000107193 0.005130383 0.163575528 0.029125931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1165.59423550327 -1165.59427648004 -0.000040976771 -1165.59426528326 0.000011196783 -1165.59427716132 -0.000011878069 -1165.59449151217 -0.000214350848 -1165.59449041853 0.000001093641 -1165.59449180759 -0.000001389061 -1165.59449174803 0.000000059558 -1165.59449190547 -0.000000157437 -1165.59449191544 -0.000000009969 -1165.59449191619 -0.000000000752 -1165.59449191627 -0.000000000082 -1165.59449191629 -0.000000000018 -1165.59449192 13 1.160701236871e+03 -5.632518236116e+03 1.857009741583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.319678 -18.800732 -18.784357 -18.781872 -9.976192 -9.955644 -9.952401 -9.941775 -9.934005 -9.930843 -9.924635 -9.923329 -9.922243 -9.918891 -9.905955 -9.894178 -9.888996 -9.878946 -7.909785 -5.929358 -5.928537 -5.926936 -1.002366 -0.916534 -0.897703 -0.825125 -0.778307 -0.737402 -0.728013 -0.698651 -0.684609 -0.660134 -0.636754 -0.591119 -0.581182 -0.554557 -0.548547 -0.517444 -0.490984 -0.483452 -0.472012 -0.455341 -0.444886 -0.425205 -0.418183 -0.405040 -0.398192 -0.397434 -0.388514 -0.375574 -0.371807 -0.367568 -0.363032 -0.353330 -0.336138 -0.327838 -0.322871 -0.311785 -0.309604 -0.291700 -0.287411 -0.285808 -0.283390 -0.276007 -0.272395 -0.256695 -0.252820 -0.244542 -0.239166 -0.218774 -0.119801 -0.100186 -0.068084 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0.05646 -0.01201 -0.13579 -0.05675 0.00108 -0.04756 -0.00797 0.00296 -0.00593 -0.00609 -0.00444 0.01026 0.00572 -0.00989 0.00604 -0.00444 0.00597 0.00613 -0.00379 0.00724 -0.06697 -0.01516 -0.01752 -0.01010 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.74109 1.22729 0.97886 1.00416 1.15233 0.60803 1.79648 1.79800 1.79467 0.20813 0.20907 0.21040 0.70297 0.71058 0.65432 0.30321 0.49518 0.48064 1.13265 0.85920 0.96430 0.96146 1.30802 1.07884 0.94986 0.56515 0.36377 0.37720 1.13286 0.85886 0.98239 1.01329 0.85323 1.24222 1.16747 0.29400 0.49439 0.46796 1.13288 0.85888 0.98183 1.01715 1.07261 1.07323 1.11262 0.40003 0.41565 0.43521 1.17423 0.81412 0.71834 0.71857 0.83126 0.95952 0.89370 0.06343 0.27349 0.14620 1.17444 0.81382 0.76058 0.40920 0.92369 0.89733 0.74281 -0.14806 -0.30538 0.16102 1.17444 0.81358 0.73394 0.77440 0.91228 0.75536 0.88560 0.06865 0.04705 0.27368 1.17433 0.81422 0.72743 0.61608 0.85980 0.92753 0.85757 0.06485 0.20511 0.10497 1.17434 0.81376 0.75296 0.45811 0.89057 0.92357 0.79090 -0.18322 -0.23248 0.18112 1.17435 0.81380 0.75548 0.46686 0.91990 0.90091 0.78678 -0.08999 -0.31424 0.19299 1.17430 0.81429 0.72463 0.61087 0.85174 0.92231 0.87840 0.07072 0.19095 0.10714 1.17438 0.81399 0.75222 0.56383 0.92921 0.90809 0.77953 0.14214 0.11660 0.24815 1.17439 0.81393 0.75533 0.56260 0.92591 0.93696 0.74777 0.17667 0.14237 0.23028 1.17436 0.81397 0.75467 0.54995 0.90990 0.95006 0.75833 0.04665 0.16371 0.20895 1.17437 0.81399 0.75313 0.55480 0.90242 0.94411 0.76887 0.07967 0.19340 0.23598 1.17426 0.81436 0.72470 0.68641 0.90421 0.91768 0.87822 0.20576 0.23318 0.16038 1.17442 0.81409 0.75640 0.53934 0.92149 0.92567 0.75584 0.06550 0.06752 0.23522 1.17441 0.81413 0.75506 0.54043 0.93513 0.91187 0.75940 0.14719 -0.02467 0.23122 0.51468 0.27468 0.50521 0.21938 0.51387 0.28831 0.51196 0.25857 0.51430 0.29644 0.51288 0.26942 0.51434 0.23787 0.51442 0.24122 0.50971 0.21484 0.51524 0.23879 0.51107 0.28100 0.51054 0.27280 0.51120 0.27125 0.51501 0.25017 0.51524 0.24902 0.47534 0.14913 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 S O O O 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 0.924602 -0.560443 -0.506670 -0.500085 -0.592878 0.570549 -0.438989 -0.351886 0.430360 0.393164 -0.345354 -0.428128 -0.466210 -0.330561 -0.420746 -0.699160 -0.255495 -0.244174 0.210636 0.275405 0.197822 0.229466 0.189262 0.217701 0.247782 0.244367 0.275454 0.245974 0.207937 0.216660 0.217549 0.234819 0.235744 0.375525 0.00000 -5.89305564e-01 -1.53251747e+00 6.12222757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4979 -3.8953 1.5561 4.4540 -103.5773 -108.5657 -121.2190 -0.3275 -2.1449 10.9694 7.5434 2.5550 -10.0983 -0.3275 -2.1449 10.9694 -110.9867 -67.3147 4.8326 -26.4632 -31.3663 20.2955 -5.7425 -13.7769 36.1486 6.1633 -4758.2221 -1761.5313 -540.2405 -8.4737 -142.9573 59.3795 171.6462 -43.3458 33.6789 -1118.4081 -983.2907 -408.3801 36.8160 -8.5978 0.5414 0 -1165.5944919 9.128E-9 4.863E-5 5.608297,1.8995675,-7.5078645,-0.2435185,-1.5947058,8.1555058 C01 [X(C14H16O3S1)] -0.5893056 -1.5325175 0.6122228 @ -0.000241113 0.000088874 -0.000034886 0.000010555 0.000033745 0.000011872 0.000270436 -0.000024044 -0.000047762 -0.000009258 -0.000052514 0.000016252 -0.000002455 0.000000133 -0.000026953 0.000062632 -0.000033573 0.000040016 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0.000010429 -0.000006597 -0.000045695 0.000009321 248.21299999999985 AuxInfo=1/0/N:16,11,8,18,17,5,15,14,13,12,10,6,9,7,2,3,4,1/E:(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34SOO1O1CC3C3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s7;s9;s8;s6;s10s12;s9;s10;s11;s14;s15s17;s5;s5;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000168703 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21299999999985 0 1 AuxInfo=1/0/N:16,11,8,18,17,5,15,14,13,12,10,6,9,7,2,3,4,1/E:(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34SOO1O1CC3C3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s7;s9;s8;s6;s10s12;s9;s10;s11;s14;s15s17;s5;s5;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9082.inp" -scrdir="/scratch/" chk=000168703-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 000168703 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 32 16 16 16 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 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000267 0.000054 0.023710 0.007671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.374254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1449.2127952647 220 508 220 70 70 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 34 34 34 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 0 248.21299999999985 AuxInfo=1/0/N:16,11,8,18,17,5,15,14,13,12,10,6,9,7,2,3,4,1/E:(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34SOO1O1CC3C3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s7;s9;s8;s6;s10s12;s9;s10;s11;s14;s15s17;s5;s5;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.870310 0.000000 1.618033 2.818918 0.000000 1.620761 2.827924 2.750465 0.000000 3.287100 4.215136 2.915609 4.692727 0.000000 2.866022 3.743363 3.286181 4.103221 1.520632 0.000000 1.913304 2.787944 2.985320 2.940200 2.623688 1.403186 0.000000 3.808820 4.083309 3.293257 5.401543 1.557062 2.548791 3.419862 0.000000 2.857864 3.305222 4.252464 3.312967 3.960076 2.527574 1.443535 4.682963 0.000000 4.207615 4.586201 5.443447 4.715015 4.414401 2.899557 2.460664 5.164839 1.454789 0.000000 4.848219 5.180517 3.857033 6.383720 2.568345 3.919659 4.811060 1.544139 6.150634 6.667810 0.000000 4.188640 4.882646 4.725226 5.262378 2.520818 1.440508 2.407679 3.397465 2.862860 2.455356 4.740864 0.000000 4.706242 5.222364 5.603832 5.508078 3.823355 2.478332 2.793382 4.609971 2.490250 1.430418 6.037637 1.388104 0.000000 3.174211 3.311365 4.771952 3.039561 5.186300 3.860943 2.564222 5.804218 1.435519 2.475999 7.229669 4.296912 3.784272 0.000000 5.353787 5.543531 6.723471 5.587630 5.845438 4.331820 3.782216 6.542177 2.497918 1.432345 8.061243 3.762762 2.489893 2.838289 0.000000 5.834697 5.716707 4.900446 7.403103 3.950863 5.116108 5.889689 2.567454 7.130461 7.637553 1.543632 5.849287 7.047267 8.119818 8.962495 0.000000 4.567542 4.532850 6.168341 4.265707 6.409417 4.988590 3.820033 7.019559 2.462007 2.830953 8.493032 5.116376 4.261316 1.396976 2.437057 9.339250 0.000000 5.506584 5.531358 7.033672 5.416343 6.700807 5.192330 4.311635 7.350877 2.871638 2.458515 8.873267 4.913558 3.765655 2.462023 1.394025 9.730655 1.428003 0.000000 4.310118 5.306850 3.884195 5.610409 1.106344 2.141903 3.449710 2.179217 4.653437 4.831612 2.811124 2.576526 3.956130 5.974690 6.228805 4.233518 7.110428 7.231366 0.000000 2.931926 4.166737 2.162955 4.209428 1.101728 2.186412 2.875744 2.170361 4.296249 4.996002 2.750105 3.390428 4.604299 5.351813 6.415746 4.204392 6.661037 7.129440 1.784926 0.000000 4.542410 4.584514 4.292437 6.128446 2.193820 2.790721 3.770193 1.109200 4.817048 5.024317 2.185261 3.187880 4.308733 6.011854 6.323499 2.791638 7.093310 7.240777 2.512791 3.088612 0.000000 3.220108 3.130715 2.832052 4.838091 2.188194 2.775026 3.187073 1.106773 4.396142 5.105844 2.176914 3.823662 4.844708 5.315353 6.427185 2.810821 6.560995 7.055468 3.091726 2.537132 1.780212 0.000000 5.571480 6.102066 4.590239 7.057937 2.780280 4.203546 5.306788 2.181734 6.628236 6.973001 1.109681 4.792219 6.150053 7.821334 8.369992 2.182445 9.047320 9.302789 2.566933 3.041551 2.553681 3.093375 0.000000 4.560050 5.079900 3.283607 5.978911 2.793736 4.196193 4.907331 2.170703 6.320798 7.022697 1.108010 5.236291 6.530725 7.288731 8.436222 2.182588 8.622683 9.145051 3.163088 2.517449 3.091882 2.506059 1.778206 0.000000 5.037663 5.746924 5.306110 6.191876 2.653601 2.172595 3.393372 3.435832 3.958238 3.449802 4.560354 1.095462 2.159996 5.392352 4.647931 5.659359 6.184756 5.885707 2.271190 3.614146 3.071365 4.129006 4.375604 5.176405 0.000000 5.802209 6.263411 6.668423 6.565895 4.677619 3.467725 3.889425 5.408488 3.478291 2.180445 6.775409 2.157410 1.096091 4.654040 2.705207 7.732662 4.886255 4.094710 4.618575 5.521575 4.953221 5.741509 6.769459 7.359142 2.492090 0.000000 2.717862 2.796372 4.324245 2.269656 5.360064 4.237697 2.838668 5.905190 2.196101 3.473408 7.222136 4.964392 4.678562 1.090996 3.928896 8.076842 2.150948 3.442405 6.258618 5.333997 6.273658 5.280181 7.910451 7.138451 6.044716 5.622884 0.000000 6.330096 6.527469 7.619065 6.631668 6.412610 4.944107 4.638934 7.102529 3.482090 2.179108 8.600911 4.085154 2.700994 3.934364 1.096162 9.484144 3.439532 2.168998 6.642127 7.080944 6.752623 7.106378 8.806040 9.067587 4.783204 2.452023 5.025039 0.000000 6.382232 6.137367 5.655542 7.992060 4.273907 5.281755 6.146313 2.837453 7.269039 7.591297 2.199866 5.768749 6.896645 8.321672 8.853604 1.106509 9.448181 9.700001 4.435474 4.770612 2.607913 3.187444 2.550299 3.109831 5.476693 7.461148 8.401715 9.272308 0.000000 5.519058 5.121844 4.652705 7.054294 4.282678 5.277766 5.806062 2.830619 6.992268 7.641099 2.196504 6.146602 7.242970 7.825011 8.921001 1.106048 9.045157 9.552942 4.805684 4.451850 3.142477 2.622325 3.107724 2.543996 6.139845 8.005733 7.679687 9.526656 1.786389 0.000000 6.675728 6.641876 5.565322 8.192755 4.764637 6.052065 6.854399 3.531173 8.144107 8.670369 2.201575 6.793874 8.041471 9.128308 10.016136 1.105461 10.377057 10.792448 4.926858 4.877600 3.812630 3.821044 2.528349 2.531110 6.525884 8.708841 9.038623 10.531756 1.787434 1.786706 0.000000 5.139939 4.968110 6.756550 4.579876 7.332425 5.965009 4.713385 7.895724 3.449361 3.926125 9.336620 6.187208 5.356480 2.155210 3.425294 10.135536 1.095180 2.186134 8.088025 7.497912 8.020567 7.344357 9.952208 9.401096 7.263220 5.963584 2.463142 4.341839 10.287360 9.757515 11.162348 0.000000 6.561469 6.508829 8.107362 6.369968 7.774409 6.260737 5.406506 8.406973 3.966441 3.454300 9.936697 5.887482 4.654057 3.447046 2.166709 10.761540 2.191199 1.094925 8.271144 8.218338 8.246462 8.108964 10.355200 10.230370 6.808216 4.797959 4.334486 2.510267 10.689245 10.572873 11.832647 2.514795 0.000000 2.361713 1.001938 3.014020 2.985491 4.936488 4.634123 3.687415 4.722968 4.201673 5.533449 5.616661 5.840351 6.210146 4.004326 6.432884 6.040551 5.169600 6.291297 6.042176 4.726584 5.318816 3.708756 6.602725 5.370454 6.680270 7.257678 3.277131 7.444341 6.567047 5.324538 6.874562 5.435772 7.223185 0.000000 C14H16O3S 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 0 248.21299999999985 AuxInfo=1/0/N:16,11,8,18,17,5,15,14,13,12,10,6,9,7,2,3,4,1/E:(16,17)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:34SOO1O1CC3C3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s1s6;s5;s7;s9;s8;s6;s10s12;s9;s10;s11;s14;s15s17;s5;s5;s8;s8;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5923985 0.2583065 0.2015756 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= 10440 NPrTT= 52428 LenC2= 9320 LenP2D= 29691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.06D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1164.89104433310 -1164.53312206130 0.357922271802 -1164.81257597304 -0.279453911733 -1164.43574627906 0.376829693977 -1165.57445649009 -1.138710211029 -1165.50189971098 0.072556779106 -1165.58055213456 -0.078652423574 -1165.59358125542 -0.013029120863 -1165.59415911043 -0.000577855008 -1165.59425798875 -0.000098878327 -1165.59427344941 -0.000015460655 -1165.59427575082 -0.000002301411 -1165.59448912401 -0.000213373187 -1165.59448896875 0.000000155259 -1165.59448922325 -0.000000254504 -1165.59448935271 -0.000000129455 -1165.59448947836 -0.000000125652 -1165.59448948093 -0.000000002571 -1165.59448948118 -0.000000000251 -1165.59448948131 -0.000000000133 -1165.59448948129 0.000000000019 -1165.59448948131 -0.000000000015 -1165.59448948 22 1.160701277774e+03 -5.632518400042e+03 1.857009837522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907137. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 6.66D+02 1.31D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 3.59D+02 3.70D+00. 102 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 9.72D-01 1.86D-01. 102 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 4.45D-04 2.07D-03. 70 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 6.95D-08 2.05D-05. 9 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 6.81D-12 2.07D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 2.36D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 490 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.062 -0.561 197.211 -21.655 9.336 117.015 536.790 -29.219 430.411 -73.768 13.514 244.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2519S Fri Sep 8 16:17:09 2017 -88.31968 -18.80073 -18.78436 -18.78187 -9.97619 -9.95564 -9.95240 -9.94177 -9.93400 -9.93084 -9.92463 -9.92333 -9.92224 -9.91889 -9.90596 -9.89418 -9.88900 -9.87895 -7.90978 -5.92936 -5.92854 -5.92694 -1.00237 -0.91653 -0.89770 -0.82512 -0.77831 -0.73740 -0.72801 -0.69865 -0.68461 -0.66013 -0.63675 -0.59112 -0.58118 -0.55456 -0.54855 -0.51744 -0.49098 -0.48345 -0.47201 -0.45534 -0.44489 -0.42520 -0.41818 -0.40504 -0.39819 -0.39743 -0.38851 -0.37557 -0.37181 -0.36757 -0.36303 -0.35333 -0.33614 -0.32784 -0.32287 -0.31178 -0.30960 -0.29170 -0.28741 -0.28581 -0.28339 -0.27601 -0.27240 -0.25669 -0.25282 -0.24454 -0.23917 -0.21878 -0.11980 -0.10019 -0.06808 -0.06370 -0.02956 -0.00171 0.00443 0.02841 0.04864 0.08492 0.09226 0.09409 0.10244 0.11155 0.11268 0.12219 0.12557 0.12923 0.14596 0.14768 0.15884 0.16425 0.16501 0.17767 0.18017 0.18399 0.19258 0.20766 0.21196 0.21363 0.21889 0.23355 0.24513 0.24777 0.25158 0.25431 0.26132 0.27581 0.27921 0.28081 0.29611 0.30719 0.31449 0.32141 0.32564 0.33242 0.33718 0.34397 0.34770 0.35315 0.35851 0.35952 0.37117 0.37659 0.37668 0.38524 0.38822 0.39658 0.41146 0.41366 0.42349 0.42948 0.44859 0.45457 0.46173 0.46468 0.47316 0.49131 0.50624 0.52492 0.54126 0.55170 0.55847 0.56772 0.56925 0.60094 0.60451 0.61120 0.62054 0.63086 0.64369 0.64687 0.67513 0.68546 0.71999 0.73294 0.74547 0.78592 0.79718 0.80055 0.81165 0.82478 0.84370 0.85103 0.85463 0.88488 0.90328 0.91904 0.93892 0.94735 0.96009 0.97725 0.99049 1.00923 1.02215 1.03460 1.04509 1.07197 1.08439 1.10461 1.11336 1.12412 1.14386 1.15581 1.16627 1.18593 1.20803 1.20923 1.23962 1.25870 1.29032 1.32691 1.34590 1.38807 1.43758 1.46997 1.50039 1.62392 5.03225 5.07217 5.11937 7.36518 22.26887 22.45582 22.52753 22.55440 22.56203 22.59827 22.62420 22.66364 22.66885 22.67556 22.67792 22.72742 22.75665 22.78209 41.35757 41.41207 41.46346 191.60292 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 S O O O 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 0.924579 -0.560433 -0.506649 -0.500085 -0.592859 0.570526 -0.438949 -0.351952 0.430354 0.393162 -0.345362 -0.428123 -0.466214 -0.330578 -0.420715 -0.699141 -0.255491 -0.244187 0.210638 0.275411 0.197831 0.229482 0.189269 0.217710 0.247777 0.244362 0.275449 0.245962 0.207933 0.216655 0.217547 0.234819 0.235750 0.375523 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O C C C C C C C C C C C C C C 0.924579 -0.184910 -0.506649 -0.500085 -0.106810 0.570526 -0.438949 0.075361 0.430354 0.393162 0.061617 -0.180347 -0.221852 -0.055128 -0.174753 -0.057006 -0.020672 -0.008437 0.00000 -5.66747477e-01 -1.55500200e+00 5.75722325e-01 2.67062418e+02 -5.60704702e-01 1.97211388e+02 -2.16550428e+01 9.33594372e+00 1.17014706e+02 -8.4473 -0.0009 0.0016 0.0017 8.0158 10.3240 26.7933 37.8273 47.0162 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4401 37.5656 46.9476 70.0269 81.2801 129.3459 143.3062 149.5670 169.1318 181.0910 218.3240 224.4114 233.0803 240.2426 252.3608 300.1411 307.5020 334.3924 336.6133 401.8236 411.5799 420.6378 456.9294 500.7341 518.9509 521.8462 547.1745 557.3825 630.7145 673.4641 731.9528 735.9385 759.8154 781.8508 792.9101 798.2256 830.6113 839.7687 883.4876 885.2535 903.2699 928.9527 945.1864 955.3311 961.7183 986.8526 996.4577 1010.0502 1037.4525 1041.5837 1067.9741 1095.1050 1106.8255 1128.8417 1169.9272 1179.9272 1207.5998 1226.2400 1240.0976 1260.8745 1272.8109 1290.8900 1293.5679 1323.9358 1333.0938 1350.9060 1393.5974 1394.3105 1404.1011 1421.8308 1463.3097 1464.9640 1472.6473 1478.7569 1484.3628 1490.6593 1501.8890 1561.1247 1605.2998 1630.5071 2966.5959 2973.9109 2976.8980 3001.7074 3015.2843 3044.3919 3070.6222 3073.6187 3083.2397 3127.9226 3129.5470 3143.9647 3152.5848 3164.4920 3191.3946 3473.1618 6.6036 4.4461 5.2619 3.8118 1.6607 3.2142 3.2631 5.3661 2.6086 5.0406 3.3778 4.7617 1.1325 2.3833 5.1744 4.8120 5.1863 5.9895 3.2973 3.2608 3.5623 6.8784 4.1477 5.2900 5.4698 5.0437 3.8251 5.3037 6.4365 3.8907 4.4288 1.0842 1.3756 5.2751 1.9893 1.4539 6.0874 1.5740 2.7897 2.1432 1.9091 1.5170 6.5794 2.5203 1.8241 1.4138 1.3763 3.9991 1.3446 1.7976 2.6360 1.5807 2.1484 1.9989 1.2805 1.2698 1.5149 2.0677 1.7654 1.3086 1.4013 1.3522 1.2008 1.3205 1.8080 1.5155 1.2162 3.5540 4.6306 2.5698 2.3675 1.0744 1.0726 1.0440 1.0716 1.1051 3.0836 7.4102 6.0192 6.6486 1.0590 1.0386 1.0609 1.0668 1.0952 1.0995 1.1002 1.0996 1.0997 1.0873 1.0868 1.0908 1.0977 1.0980 1.0951 1.0660 0.0027 0.0037 0.0068 0.0110 0.0065 0.0317 0.0395 0.0707 0.0440 0.0974 0.0949 0.1413 0.0362 0.0810 0.1942 0.2554 0.2889 0.3946 0.2201 0.3102 0.3555 0.7171 0.5102 0.7815 0.8679 0.8092 0.6747 0.9708 1.5086 1.0397 1.3980 0.3460 0.4679 1.8999 0.7369 0.5458 2.4744 0.6540 1.2830 0.9896 0.9177 0.7713 3.4632 1.3552 0.9940 0.8112 0.8052 2.4038 0.8527 1.1490 1.7714 1.1169 1.5507 1.5007 1.0327 1.0416 1.3016 1.8319 1.5996 1.2257 1.3375 1.3276 1.1838 1.3637 1.8931 1.6295 1.3917 4.0709 5.3788 3.0609 2.9868 1.3585 1.3705 1.3450 1.3911 1.4468 4.0981 10.6403 9.1391 10.4142 5.4912 5.4118 5.5391 5.6633 5.8665 6.0040 6.1119 6.1205 6.1595 6.2677 6.2715 6.3525 6.4281 6.4784 6.5717 7.5767 0.0619 0.7974 0.1587 0.2217 0.1056 0.6930 1.0769 5.3096 17.1967 1.8556 6.9739 1.7614 0.0315 35.2584 1.7461 29.2331 24.0574 5.9765 3.8376 1.2511 8.6913 60.1902 7.5209 18.0204 0.0795 86.5418 4.5440 35.1795 4.8733 1.6736 0.2848 9.8223 46.1900 2.0291 12.8183 1.3866 35.1350 70.3727 3.0212 6.7108 7.1096 7.1571 58.8439 30.4956 22.0498 1.9284 0.3820 4.5971 44.7789 30.9975 6.2189 1.4172 33.0535 1.0297 0.9266 6.2808 3.1307 3.6457 5.2365 5.5822 5.5592 5.5420 7.6704 3.7466 1.5979 0.1654 12.7496 15.1229 1.5344 3.3188 3.3189 0.3113 2.5559 11.4020 2.3810 30.2617 17.9109 5.9577 8.6680 13.9371 22.9096 30.5131 43.6401 30.8020 5.0978 16.1014 54.1941 56.1654 21.5327 1.1133 3.2471 13.2857 20.8620 25.9389 6.9505 37.2437 16 8 8 8 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 0.03 -0.03 -0.03 0.33 -0.15 -0.01 -0.04 -0.04 -0.28 -0.03 0.04 0.20 -0.01 -0.05 0.01 -0.02 -0.04 -0.04 -0.01 -0.02 -0.03 -0.07 0.05 0.05 0.00 -0.01 -0.01 -0.03 0.00 -0.05 -0.06 0.11 0.11 -0.05 -0.02 -0.07 -0.05 -0.01 -0.09 0.02 -0.01 0.05 -0.03 0.01 -0.03 -0.12 0.20 0.15 0.03 0.00 0.07 0.00 0.02 0.02 0.02 -0.09 0.08 0.00 -0.09 -0.04 -0.05 0.06 0.08 -0.13 0.05 0.00 0.01 0.10 0.15 -0.09 0.10 0.08 -0.06 -0.03 -0.09 -0.07 0.00 -0.12 0.04 -0.01 0.08 -0.05 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