Gaussian 09 GINC-KIMIK2029 CBGUSER 000273951 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.2095999999999 0 1 AuxInfo=1/0/N:11,17,9,7,5,6,15,16,12,13,8,14,10,4,2,3,1/E:(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1/rA:38SO1O1NCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s4s6;s7;s1;s9;s10;s10;;s12s14;s13s14;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29850.inp" -scrdir="/scratch/" chk=000273951.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 000273951 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 2 3 4 10 8 28 6 7 18 19 8 20 21 9 22 23 24 25 11 26 27 12 13 29 30 31 15 32 16 33 15 16 17 34 35 36 37 38 1.4507 1.4543 1.726 1.7237 1.4868 1.0288 1.533 1.5344 1.1085 1.1117 1.5375 1.109 1.107 1.5355 1.1065 1.1067 1.1157 1.1176 1.5271 1.1078 1.1085 1.3999 1.3989 1.0957 1.0956 1.0958 1.3941 1.0974 1.3953 1.0949 1.4065 1.4057 1.4918 1.0882 1.0882 1.1015 1.0991 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 8 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 4 4 4 6 6 24 7 7 7 11 11 26 1 1 12 9 9 9 29 29 30 10 10 15 10 10 16 15 15 16 12 12 14 13 13 14 14 14 14 36 36 37 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 3 4 10 4 10 10 8 28 28 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 11 26 27 26 27 27 12 13 13 29 30 31 30 31 31 15 32 32 16 33 33 16 17 17 14 34 34 14 35 35 36 37 38 37 38 38 119.6764 107.0545 110.3614 107.0481 108.6637 102.6274 116.9449 116.067 110.8989 111.4081 110.0952 110.2939 109.9198 109.5908 105.3592 113.1309 109.5385 109.7848 108.4208 110.2911 105.3717 111.2016 110.1088 110.0136 109.7719 109.6997 105.9086 114.3438 106.8461 109.6376 109.2809 110.2833 106.0684 111.7744 109.8577 109.7721 109.8175 109.8277 105.607 119.859 120.2796 119.8569 111.5876 111.6228 111.0749 107.4787 107.4107 107.4447 120.2529 119.8813 119.8647 120.2135 120.1729 119.6128 119.5534 120.2116 120.2317 120.0477 119.8816 120.0704 120.0744 119.8504 120.0749 110.6602 112.5449 112.5359 106.9549 106.9529 106.8514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 4 4 1 1 1 28 28 28 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 7 26 26 26 27 27 27 1 1 13 13 1 1 12 12 10 10 32 32 10 10 33 33 16 16 17 17 15 15 17 17 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 10 10 10 10 10 10 8 8 8 8 8 8 6 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 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 8 28 8 28 8 28 12 13 12 13 12 13 6 24 25 6 24 25 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 4 24 25 4 24 25 4 24 25 11 26 27 11 26 27 11 26 27 29 30 31 29 30 31 29 30 31 15 32 15 32 16 33 16 33 14 34 14 34 14 35 14 35 12 34 12 34 13 35 13 35 36 37 38 36 37 38 26.8349 160.793 -102.6405 31.3176 143.0468 -82.9951 -137.9894 41.2413 -4.9289 174.3018 108.1992 -72.57 93.8465 -145.1112 -30.5857 -42.352 78.6903 -166.7842 -172.8018 -51.7237 63.527 -50.5859 70.4922 -174.2571 65.2627 -173.6592 -58.4085 -178.6082 59.4937 -56.8665 59.0747 -62.8234 -179.1836 -56.2666 -178.1648 65.475 -70.2209 170.0924 53.867 168.071 48.3843 -67.8411 53.1718 -66.515 177.2596 179.9547 -57.8762 57.8324 -57.9515 64.2176 179.9262 58.0304 -179.8005 -64.0919 -60.1681 60.1169 -179.9922 177.6397 -62.0752 57.8157 61.9223 -177.7927 -57.9018 179.59 -0.0288 0.356 -179.2628 -179.6091 0.0688 -0.3784 179.2995 -0.199 -179.9927 179.4199 -0.3738 0.244 -179.9405 -179.4357 0.3798 0.0633 179.8566 179.4076 -0.7991 -0.0857 -179.9008 -179.4299 0.7551 -89.8177 29.7851 150.5879 89.5221 -150.875 -30.0722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 54375 LenC2= 9322 LenP2D= 28962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.26D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00296 0.00303 0.00317 0.00343 0.00407 0.00466 0.00867 0.01130 0.01552 0.01770 0.01844 0.02036 0.02074 0.02093 0.02113 0.02118 0.02132 0.02150 0.03374 0.03447 0.03472 0.03602 0.04597 0.04779 0.04799 0.04824 0.04932 0.05371 0.05492 0.05555 0.07154 0.07301 0.08369 0.08387 0.08409 0.08660 0.08936 0.09895 0.10858 0.11157 0.12231 0.12251 0.12269 0.12506 0.12559 0.13174 0.14706 0.15877 0.15935 0.15991 0.15999 0.16000 0.16000 0.16001 0.16014 0.16025 0.16159 0.16684 0.17342 0.21826 0.21898 0.21905 0.22003 0.22917 0.23162 0.23675 0.24271 0.24853 0.25008 0.25774 0.28493 0.28944 0.29082 0.29455 0.30217 0.31894 0.32142 0.32496 0.32726 0.32758 0.32799 0.32845 0.32896 0.32948 0.33001 0.33231 0.33502 0.33729 0.33785 0.33907 0.33966 0.34168 0.34204 0.34251 0.34986 0.35021 0.35338 0.40459 0.41421 0.41818 0.43020 0.44991 0.45526 0.45873 0.46422 0.49387 0.92776 RFO step: Lambda=-5.36998062D-08. 1 2 3 0.00111915 0.00000133 0.00000000 0.00000127 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 3.08269 3.09204 3.57674 3.55485 2.82086 1.96555 2.92138 2.92048 2.09500 2.09600 2.92020 2.09738 2.10041 2.92136 2.09929 2.09923 2.09354 2.09414 2.91754 2.09560 2.09482 2.65092 2.65236 2.09132 2.09148 2.08931 2.66984 2.06887 2.66739 2.06804 2.68261 2.68561 2.86798 2.07108 2.07120 2.09249 2.08551 2.08596 2.13177 1.84902 1.88793 1.91967 1.86747 1.77582 1.98452 1.80847 1.96700 1.96517 1.90554 1.92614 1.91197 1.90157 1.84988 2.00525 1.90213 1.91596 1.87650 1.90727 1.85002 1.97108 1.91285 1.91034 1.90572 1.90581 1.85438 2.02647 1.83624 1.86626 1.92695 1.92813 1.87163 1.97252 1.90394 1.90389 1.91257 1.91463 1.85239 2.05783 2.06961 2.15538 1.93764 1.93830 1.94510 1.87802 1.88106 1.88092 2.05424 2.09947 2.12905 2.05360 2.10614 2.12318 2.07177 2.10700 2.10438 2.11524 2.08167 2.08627 2.11599 2.08158 2.08562 1.93321 1.94807 1.94748 1.87280 1.87164 1.88720 0.44960 2.59088 -1.88636 0.25492 2.42173 -1.72018 -2.58866 0.52520 -0.26210 2.85176 1.75171 -1.41762 1.58679 -2.56036 -0.57397 -0.46470 1.67133 -2.62547 -3.10882 -1.00225 1.01684 -0.98123 1.12534 -3.13875 1.04537 -3.13124 -1.11215 3.13791 1.00908 -1.01815 1.01396 -1.11487 3.14109 -1.00245 -3.13127 1.12468 -1.20997 2.98571 0.91838 2.95263 0.86512 -1.20220 0.95217 -1.13535 3.08051 3.13791 -1.01311 1.00315 -1.01244 1.11972 3.13598 1.00823 3.14039 -1.12653 -1.04529 1.04343 3.14080 3.11057 -1.08389 1.01348 1.08345 -3.11101 -1.01364 3.12349 0.01236 0.01111 -3.10003 -3.12304 -0.00584 -0.01083 3.10636 0.00212 -3.13435 3.11270 -0.02376 -0.00267 3.13588 -3.11961 0.01893 -0.01474 3.12172 3.11746 -0.02927 0.01502 -3.12351 -3.11719 0.02746 -1.60629 0.47936 2.59311 1.52574 -2.67180 -0.55805 0.00001 0.00011 0.00003 -0.00009 -0.00003 -0.00002 0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00005 0.00006 -0.00011 -0.00010 -0.00011 -0.00010 -0.00009 -0.00010 -0.00010 -0.00009 -0.00010 0.00005 0.00015 0.00000 0.00010 -0.00004 -0.00008 0.00001 -0.00003 -0.00002 0.00000 -0.00013 -0.00010 -0.00001 -0.00004 0.00003 0.00000 0.00003 0.00001 0.00007 0.00004 -0.00001 0.00002 -0.00005 -0.00002 -0.00257 -0.00250 -0.00248 -0.00253 -0.00247 -0.00245 3.08281 3.09235 3.57655 3.55412 2.82090 1.96547 2.92139 2.92045 2.09500 2.09601 2.92020 2.09737 2.10039 2.92135 2.09929 2.09922 2.09353 2.09413 2.91753 2.09559 2.09481 2.65095 2.65243 2.09130 2.09147 2.08930 2.66981 2.06888 2.66731 2.06805 2.68258 2.68561 2.86797 2.07107 2.07120 2.09248 2.08548 2.08597 2.13174 1.84904 1.88785 1.91960 1.86749 1.77601 1.98464 1.80859 1.96711 1.96520 1.90551 1.92612 1.91199 1.90161 1.84985 2.00510 1.90210 1.91602 1.87665 1.90726 1.85002 1.97106 1.91285 1.91038 1.90572 1.90579 1.85436 2.02635 1.83628 1.86627 1.92700 1.92810 1.87169 1.97250 1.90394 1.90391 1.91257 1.91463 1.85239 2.05800 2.06959 2.15523 1.93765 1.93829 1.94508 1.87803 1.88106 1.88093 2.05432 2.09947 2.12898 2.05369 2.10602 2.12321 2.07175 2.10708 2.10432 2.11524 2.08164 2.08630 2.11599 2.08158 2.08561 1.93318 1.94810 1.94743 1.87286 1.87161 1.88723 0.44934 2.59091 -1.88654 0.25503 2.42147 -1.72015 -2.58995 0.52395 -0.26349 2.85042 1.75034 -1.41894 1.58720 -2.55993 -0.57345 -0.46462 1.67144 -2.62527 -3.10850 -1.00186 1.01724 -0.98089 1.12575 -3.13833 1.04563 -3.13091 -1.11180 3.13818 1.00936 -1.01788 1.01424 -1.11458 3.14136 -1.00215 -3.13097 1.12498 -1.20983 2.98583 0.91842 2.95279 0.86527 -1.20214 0.95226 -1.13526 3.08051 3.13800 -1.01303 1.00324 -1.01236 1.11979 3.13606 1.00829 3.14044 -1.12646 -1.04540 1.04333 3.14069 3.11047 -1.08398 1.01338 1.08335 -3.11111 -1.01375 3.12354 0.01251 0.01111 -3.09992 -3.12307 -0.00592 -0.01082 3.10634 0.00210 -3.13435 3.11258 -0.02387 -0.00267 3.13584 -3.11958 0.01893 -0.01471 3.12172 3.11753 -0.02923 0.01501 -3.12349 -3.11724 0.02744 -1.60886 0.47685 2.59063 1.52320 -2.67427 -0.56050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000012 0.005489 0.001119 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.112948e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 2 3 4 10 8 28 6 7 18 19 8 20 21 9 22 23 24 25 11 26 27 12 13 29 30 31 15 32 16 33 15 16 17 34 35 36 37 38 1.6313 1.6362 1.8927 1.8811 1.4927 1.0401 1.5459 1.5455 1.1086 1.1092 1.5453 1.1099 1.1115 1.5459 1.1109 1.1109 1.1079 1.1082 1.5439 1.1089 1.1085 1.4028 1.4036 1.1067 1.1068 1.1056 1.4128 1.0948 1.4115 1.0944 1.4196 1.4212 1.5177 1.096 1.096 1.1073 1.1036 1.1038 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 8 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 4 4 4 6 6 24 7 7 7 11 11 26 1 1 12 9 9 9 29 29 30 10 10 15 10 10 16 15 15 16 12 12 14 13 13 14 14 14 14 36 36 37 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 3 4 10 4 10 10 8 28 28 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 11 26 27 26 27 27 12 13 13 29 30 31 30 31 31 15 32 32 16 33 33 16 17 17 14 34 34 14 35 35 36 37 38 37 38 38 122.1415 105.941 108.1703 109.9888 106.9981 101.7471 113.7047 103.6174 112.7008 112.5959 109.1793 110.3595 109.5479 108.952 105.9906 114.8926 108.9842 109.7764 107.5157 109.2787 105.9986 112.9347 109.5983 109.4545 109.1899 109.1946 106.2479 116.1083 105.2089 106.9287 110.4062 110.4738 107.2366 113.0171 109.0878 109.0848 109.5821 109.7002 106.1339 117.9052 118.58 123.4943 111.0186 111.0563 111.446 107.6027 107.7766 107.769 117.6993 120.291 121.9857 117.6628 120.673 121.649 118.7038 120.7219 120.5721 121.1943 119.2707 119.5343 121.2371 119.2656 119.4971 110.7646 111.6163 111.5822 107.3035 107.2369 108.1287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 4 4 1 1 1 28 28 28 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 7 26 26 26 27 27 27 1 1 13 13 1 1 12 12 10 10 32 32 10 10 33 33 16 16 17 17 15 15 17 17 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 10 10 10 10 10 10 8 8 8 8 8 8 6 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 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 8 28 8 28 8 28 12 13 12 13 12 13 6 24 25 6 24 25 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 4 24 25 4 24 25 4 24 25 11 26 27 11 26 27 11 26 27 29 30 31 29 30 31 29 30 31 15 32 15 32 16 33 16 33 14 34 14 34 14 35 14 35 12 34 12 34 13 35 13 35 36 37 38 36 37 25.7603 148.4462 -108.0802 14.6057 138.7551 -98.5589 -148.3193 30.0917 -15.0174 163.3936 100.3656 -81.2234 90.9163 -146.6978 -32.8863 -26.6256 95.7603 -150.4282 -178.1225 -57.4247 58.2607 -56.2203 64.4775 -179.8371 59.8951 -179.4071 -63.7217 179.7888 57.8159 -58.3357 58.0956 -63.8773 179.9711 -57.4359 -179.4088 64.4395 -69.3259 171.0685 52.6195 169.1735 49.5678 -68.8812 54.5551 -65.0506 176.5004 179.7891 -58.0471 57.4762 -58.0087 64.1551 179.6784 57.7675 179.9313 -64.5454 -59.8909 59.784 179.9544 178.2225 -62.1026 58.0679 62.0771 -178.248 -58.0775 178.9631 0.7084 0.6363 -177.6184 -178.9368 -0.3346 -0.6207 177.9815 0.1214 -179.5848 178.3447 -1.3616 -0.1527 179.6725 -178.7404 1.0847 -0.8443 178.8612 178.6174 -1.6771 0.8608 -178.964 -178.6018 1.5735 -92.0334 27.4652 148.5744 87.4183 -153.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.2095999999999 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3.132547 3.825153 3.594135 1.108625 2.178307 2.182662 2.825902 2.809026 5.420240 4.250281 6.357090 6.043949 8.201015 7.705997 7.451361 9.712389 0.000000 2.947540 3.361413 2.603166 2.972289 1.109157 2.193904 2.175336 2.872632 2.794678 4.772935 4.234717 5.386514 5.740538 7.541847 6.791397 7.071001 9.049200 1.771090 0.000000 4.628942 4.543119 5.203973 3.483750 2.176707 1.109884 2.789039 2.156891 4.231658 6.209399 5.253447 7.165965 6.669615 8.799051 8.414804 8.000027 10.241219 2.531640 3.102037 0.000000 4.152422 4.694650 4.382846 2.804830 2.188164 1.111490 2.808728 2.181178 4.252349 5.633552 5.274078 6.303402 6.372564 8.164800 7.566250 7.622184 9.590070 3.099597 2.557064 1.774052 0.000000 5.756382 5.622296 5.694567 5.218322 2.185007 2.802067 1.110898 4.245054 2.180127 7.594896 2.804319 8.375285 8.311544 10.365882 9.753642 9.698290 11.869918 2.542340 3.095475 2.559347 3.131826 0.000000 5.382420 5.747164 4.950802 4.798303 2.183123 2.803902 1.110865 4.264600 2.180163 7.136920 2.802483 7.654111 8.082834 9.840926 9.037201 9.397765 11.321525 3.099141 2.535362 3.116818 2.582099 1.777267 0.000000 3.703596 3.879474 4.812487 2.079248 3.548183 2.192972 4.757666 1.107851 6.089272 4.688623 7.332419 5.713219 4.881327 6.907257 6.742400 6.060842 8.247291 3.794301 3.907834 2.430210 2.557964 4.866489 4.942296 0.000000 2.771125 2.338230 3.998651 2.102299 2.819877 2.194076 4.259533 1.108172 5.286778 4.098711 6.691855 5.308027 4.290739 6.607196 6.446233 5.646740 8.042338 2.587786 3.152806 2.558384 3.105221 4.454851 4.796184 1.784083 0.000000 5.585568 5.243673 5.165278 5.893151 2.801669 4.239909 2.177349 5.294170 1.108942 7.437304 2.181971 8.126347 8.244395 10.208405 9.518254 9.616721 11.718939 2.576991 3.115152 4.421148 4.783147 2.531828 3.093195 6.233971 5.164762 0.000000 5.194926 5.371404 4.328223 5.521681 2.796969 4.238955 2.177003 5.306541 1.108529 6.964848 2.183186 7.377658 8.009031 9.671021 8.779400 9.309018 11.159345 3.122361 2.556232 4.763452 4.442277 3.092784 2.534287 6.290473 5.457329 1.772509 0.000000 2.364589 3.587509 2.766124 1.040124 3.262799 2.663092 4.480274 2.123323 5.506375 3.364747 6.808627 3.873791 4.273124 5.755259 5.090316 5.395931 7.166729 3.881079 2.814309 3.680874 2.498780 5.148761 4.386962 2.653817 2.954397 5.893090 5.238891 0.000000 7.375861 7.597433 6.589152 7.208460 4.282256 5.309237 2.845253 6.737707 2.198633 9.160828 1.106677 9.550001 10.194054 11.871337 10.950742 11.509184 13.354965 4.815818 4.460016 5.477134 5.199856 3.169191 2.617765 7.494263 7.080892 3.108705 2.550215 6.782220 0.000000 7.657228 7.506074 7.170416 7.497909 4.284553 5.308965 2.845035 6.726760 2.199175 9.526756 1.106764 10.143049 10.380353 12.315382 11.555111 11.760288 13.828499 4.478063 4.804095 5.178779 5.495118 2.619436 3.165345 7.445321 6.855089 2.549413 3.109843 7.302212 1.786189 0.000000 7.648221 7.595114 6.847844 7.859220 4.774408 6.087574 3.539440 7.375730 2.203227 9.453574 1.105618 9.901592 10.431932 12.176512 11.300260 11.761202 13.668164 4.935345 4.918791 6.242242 6.263549 3.819854 3.818938 8.252544 7.467449 2.528782 2.530461 7.594728 1.787246 1.787229 0.000000 2.924721 4.349207 2.556996 3.890666 5.932781 6.044834 7.131836 5.311263 7.502365 2.171575 8.861397 1.094800 3.453317 3.468878 2.198475 3.928328 4.750125 6.205158 4.994979 7.108488 6.067973 8.051858 7.151106 5.938601 5.550995 7.720600 6.773469 3.718045 8.897064 9.642403 9.285899 0.000000 2.948686 2.747138 4.448689 3.550286 5.937662 5.600189 7.481867 4.181345 8.161833 2.175952 9.692884 3.455578 1.094358 3.467165 3.929200 2.193418 4.744802 5.635841 5.651279 6.206425 6.196713 7.940691 7.941496 4.450031 3.701645 7.944877 7.940439 4.422464 10.080272 10.082705 10.262167 4.342614 0.000000 4.994732 6.156396 5.027829 5.793028 8.318525 8.234657 9.594915 7.237506 10.013235 3.405194 11.387952 2.170560 3.931184 2.179493 1.095967 3.438324 2.757798 8.515433 7.451172 9.237971 8.248973 10.465481 9.608301 7.628487 7.404692 10.178762 9.292520 5.763813 11.419393 12.156082 11.800344 2.528847 5.025010 0.000000 5.003819 5.143977 6.203126 5.566603 8.316510 7.909342 9.852433 6.449597 10.510476 3.404603 12.040457 3.930198 2.169397 2.180570 3.437888 1.096031 2.755586 8.103587 7.901004 8.558309 8.340410 10.374526 10.205541 6.533076 6.135822 10.343308 10.168937 6.238776 12.358297 12.502151 12.576939 5.024192 2.521735 4.345203 0.000000 6.662251 7.436315 7.366529 7.026764 10.062536 9.597998 11.501227 8.262079 12.175757 4.810789 13.632206 4.359700 4.334718 2.172788 3.097830 3.064009 1.107298 10.138295 9.439002 10.407023 9.699078 12.178531 11.589480 8.284208 8.312390 12.239451 11.650066 7.298352 13.732986 14.239104 14.171889 5.221392 5.179463 3.222301 3.162407 0.000000 6.688552 7.470896 7.104711 7.471359 10.214822 10.014041 11.610807 8.788231 12.071637 4.840644 13.518314 4.105490 4.621344 2.180663 2.709164 3.434471 1.103604 10.247597 9.461019 10.912025 10.155127 12.388894 11.734972 9.023604 8.773981 12.100763 11.426860 7.682615 13.646373 14.218762 13.932176 4.825008 5.581404 2.494959 3.760401 1.780727 0.000000 6.689840 7.139748 7.471206 7.416362 10.218250 9.919488 11.703381 8.547817 12.240475 4.839357 13.746066 4.610565 4.114532 2.180421 3.420151 2.724722 1.103844 10.108026 9.611630 10.696828 10.204748 12.363405 11.949275 8.686086 8.370656 12.149699 11.723715 7.852143 13.979734 14.340524 14.201242 5.568740 4.834467 3.738789 2.524713 1.780158 1.787319 0.000000 1.1665256 0.1465486 0.1395518 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= 207 207 208 208 208 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 11026 NPrTT= 54375 LenC2= 9215 LenP2D= 28453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.61D-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= 205 205 205 205 205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1109.31919999154 -1109.34142916077 -0.022229169228 -1109.78409940589 -0.442670245115 -1109.90251716601 -0.118417760127 -1109.98406287083 -0.081545704815 -1109.98725385631 -0.003190985478 -1109.98759969507 -0.000345838763 -1109.98764989968 -0.000050204611 -1109.98765439880 -0.000004499123 -1109.98751809846 0.000136300343 -1109.98751760947 0.000000488988 -1109.98751839783 -0.000000788355 -1109.98751842370 -0.000000025876 -1109.98751846624 -0.000000042533 -1109.98751846893 -0.000000002699 -1109.98751846893 0.000000000004 -1109.98751846892 0.000000000009 -1109.98751847 17 1.107009223861e+03 -5.334632412279e+03 1.751988352739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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. -1.54185227e+00 7.10880240e-01 -1.05545534e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.054287389 0.061980931 -0.080151904 0.041881710 0.059322056 0.164422596 0.066100363 -0.158166839 -0.059385439 0.017240463 0.040838532 -0.017461801 -0.000770916 -0.002270653 -0.002580175 -0.000426216 0.001580937 0.003273470 -0.002768458 -0.003532171 0.003532397 -0.003123238 0.017935187 0.000503590 -0.000086004 -0.001191937 -0.000060560 -0.061132610 -0.003583230 -0.006275960 0.002899216 -0.004950909 0.002129308 0.013610530 -0.012290626 -0.008039835 0.006990797 0.013195231 0.007854580 -0.006183321 -0.002590229 -0.000639637 -0.002262823 0.000975797 0.000979615 0.001095181 0.000457960 0.001031710 -0.013664277 -0.000802198 -0.000978032 0.000834192 0.001455889 0.000263097 0.001861417 0.001952138 0.000123295 -0.000271787 0.000880200 0.001561224 -0.001343325 -0.000355131 -0.002608855 0.001379588 0.001645073 0.001556286 -0.000382261 -0.000996593 -0.002383316 -0.000202084 -0.003916231 0.001618458 -0.002188699 -0.003829121 -0.007384137 -0.000131047 0.001287054 0.000577066 -0.000524334 0.000658662 -0.000881891 -0.006220928 -0.007217784 0.001998977 -0.000111844 -0.000437223 -0.007092669 0.003786735 0.005708524 0.002132176 0.003193198 -0.005764617 0.002582231 0.001107437 0.001597923 0.001371043 0.001478139 0.000020452 0.000223517 -0.002219109 -0.003684159 -0.001818592 -0.002877693 0.003187585 0.001973275 -0.001870054 0.001759317 -0.003389723 0.000171915 -0.003493968 -0.001029920 -0.000582463 0.002634172 0.002454534 0.164422596 0.027518086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1110.05860193664 -1110.05864093297 -0.000038996331 -1110.05863193340 0.000008999572 -1110.05864126194 -0.000009328543 -1110.05864163118 -0.000000369242 -1110.05864168726 -0.000000056074 -1110.05864169075 -0.000000003489 -1110.05864169089 -0.000000000143 -1110.05864169091 -0.000000000025 -1110.05864169093 -0.000000000016 -1110.05864169 10 1.105315808702e+03 -5.243990882348e+03 1.708049472081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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. (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 V V V V V V V V V V V V V V V V V V 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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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74106 1.22733 0.97831 1.00461 1.14509 0.60187 1.79790 1.79591 1.79637 0.20947 0.20897 0.20906 0.70609 0.68843 0.69218 0.53857 0.37496 0.37736 1.13286 0.85891 0.97872 1.02083 1.22398 1.15905 0.87800 0.49860 0.46963 0.31650 1.13286 0.85891 0.97838 1.01410 1.20350 0.89763 1.15920 0.48867 0.32499 0.48473 1.15981 0.83048 0.86515 0.84866 1.11900 0.91159 0.87657 0.42468 0.23799 0.19370 1.17428 0.81424 0.72198 0.62779 0.87425 0.88467 0.90369 0.07104 0.11150 0.16757 1.17431 0.81422 0.72484 0.61472 0.86177 0.89322 0.89860 0.08092 0.15347 0.18476 1.17432 0.81423 0.72464 0.61511 0.86815 0.88341 0.89679 0.08433 0.11491 0.16542 1.17434 0.81421 0.73158 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0.27245 0.50660 0.20557 0.50819 0.21673 0.51449 0.24218 0.51440 0.24293 0.50563 0.25216 0.50953 0.26008 0.50916 0.25987 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.906448 -0.537079 -0.542972 -0.467622 -0.350982 -0.400835 -0.341324 -0.430620 -0.356450 -0.004714 -0.696414 -0.258428 -0.230757 0.452821 -0.367125 -0.360669 -0.799729 0.209454 0.216357 0.202970 0.198337 0.181061 0.181632 0.243803 0.265918 0.197449 0.205008 0.300783 0.207832 0.207124 0.216232 0.287832 0.275084 0.243330 0.242671 0.242209 0.230396 0.230966 0.00000 -1.43570773e+00 8.16766382e-01 -9.82675363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6492 2.0760 -2.4977 4.8852 -87.9851 -110.1302 -114.5308 4.4738 -2.3869 2.7605 16.2302 -5.9148 -10.3154 4.4738 -2.3869 2.7605 -211.6425 -96.0637 -30.0346 -26.2589 -23.1016 0.2261 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0.000003835 -0.000003160 0.000001509 -0.000001889 0.000004638 -0.000003003 0.000010549 -0.000005053 0.000010318 0.000011145 0.000001247 0.000000024 0.000003240 0.000002082 0.000007147 -0.000000294 0.000005829 0.000011089 0.000016080 0.000005299 -0.000000074 0.000013462 0.000000012 -0.000007427 -0.000006655 0.000000836 -0.000002224 -0.000010374 -0.000020838 0.000017400 0.000017399 -0.000000169 0.000005125 -0.000006251 -0.000002260 -0.000003766 -0.000005291 -0.000003078 0.000000571 -0.000013388 -0.000001210 0.000002806 -0.000009247 0.000003466 -0.000007544 0.000006575 0.000003181 0.000006165 -0.000008699 0.000000524 -0.000007614 0.000007401 0.000002503 0.000011792 0.000012420 0.000003354 0.000007028 -0.000012422 0.000001908 -0.000012069 0.000004805 234.2095999999999 AuxInfo=1/0/N:11,17,9,7,5,6,15,16,12,13,8,14,10,4,2,3,1/E:(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1/rA:38SO1O1NCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s4s6;s7;s1;s9;s10;s10;;s12s14;s13s14;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000273951 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H21NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.2095999999999 0 1 AuxInfo=1/0/N:11,17,9,7,5,6,15,16,12,13,8,14,10,4,2,3,1/E:(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1/rA:38SO1O1NCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s4s6;s7;s1;s9;s10;s10;;s12s14;s13s14;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30700.inp" -scrdir="/scratch/" chk=000273951-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 000273951 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000217 0.000042 0.135384 0.028056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.182272e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1320.5669697427 220 504 220 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.2095999999999 AuxInfo=1/0/N:11,17,9,7,5,6,15,16,12,13,8,14,10,4,2,3,1/E:(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1/rA:38SO1O1NCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s4s6;s7;s1;s9;s10;s10;;s12s14;s13s14;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631292 0.000000 1.636235 2.859798 0.000000 1.892729 2.817718 2.894302 0.000000 3.577404 3.631117 3.602585 3.251938 0.000000 3.689501 3.881546 4.152223 2.578074 1.545926 0.000000 5.033596 5.104218 4.750761 4.666192 1.545454 2.571824 0.000000 2.842954 3.019199 3.853929 1.492736 2.605558 1.545302 3.972874 0.000000 5.589059 5.556528 5.002322 5.691826 2.576879 3.955477 1.545919 5.181836 0.000000 1.881146 2.848460 2.831186 2.927613 5.423079 5.304737 6.878662 4.161256 7.438914 0.000000 7.098196 7.096815 6.419519 7.086049 3.957571 5.148627 2.576806 6.517691 1.543893 8.935223 0.000000 2.824292 4.060773 3.055237 3.787017 6.206801 6.168661 7.542640 5.189864 8.008399 1.402808 9.438215 0.000000 2.834587 3.160259 4.104937 3.589926 6.206203 5.922602 7.730073 4.561840 8.363777 1.403565 9.888944 2.472042 0.000000 4.681278 5.414480 5.383481 5.410144 8.204684 7.942102 9.654287 6.662208 10.210393 2.800282 11.692542 2.467552 2.468329 0.000000 4.138828 5.199074 4.453747 4.966153 7.585042 7.453105 8.941114 6.359538 9.419469 2.409652 10.849228 1.412816 2.835264 1.419575 0.000000 4.144398 4.537442 5.220485 4.818088 7.583241 7.251878 9.096703 5.863015 9.718676 2.408728 11.237816 2.834203 1.411523 1.421163 2.443927 0.000000 6.198837 6.884875 6.850575 6.850447 9.714081 9.403804 11.161158 8.091891 11.719215 4.317755 13.195171 3.857554 3.856583 1.517668 2.553389 2.552854 0.000000 3.572171 3.132547 3.825154 3.594135 1.108625 2.178307 2.182663 2.825903 2.809027 5.420240 4.250281 6.357091 6.043950 8.201015 7.705997 7.451361 9.712389 0.000000 2.947540 3.361412 2.603167 2.972289 1.109158 2.193904 2.175336 2.872631 2.794679 4.772935 4.234717 5.386514 5.740538 7.541847 6.791397 7.071001 9.049199 1.771090 0.000000 4.628942 4.543119 5.203973 3.483750 2.176707 1.109884 2.789039 2.156892 4.231659 6.209399 5.253447 7.165965 6.669615 8.799050 8.414803 8.000026 10.241219 2.531640 3.102036 0.000000 4.152421 4.694650 4.382846 2.804830 2.188164 1.111490 2.808728 2.181178 4.252350 5.633551 5.274078 6.303402 6.372564 8.164800 7.566249 7.622183 9.590069 3.099597 2.557063 1.774052 0.000000 5.756382 5.622296 5.694568 5.218323 2.185007 2.802067 1.110898 4.245055 2.180127 7.594896 2.804319 8.375286 8.311544 10.365882 9.753642 9.698290 11.869918 2.542340 3.095475 2.559348 3.131827 0.000000 5.382420 5.747164 4.950802 4.798303 2.183123 2.803902 1.110864 4.264600 2.180163 7.136920 2.802482 7.654112 8.082834 9.840926 9.037201 9.397765 11.321525 3.099141 2.535362 3.116818 2.582099 1.777267 0.000000 3.703596 3.879474 4.812487 2.079248 3.548183 2.192972 4.757666 1.107851 6.089273 4.688623 7.332419 5.713219 4.881328 6.907257 6.742400 6.060842 8.247291 3.794302 3.907834 2.430209 2.557964 4.866490 4.942296 0.000000 2.771125 2.338230 3.998651 2.102298 2.819877 2.194076 4.259533 1.108172 5.286779 4.098711 6.691855 5.308028 4.290739 6.607195 6.446232 5.646740 8.042338 2.587786 3.152805 2.558384 3.105221 4.454851 4.796184 1.784084 0.000000 5.585568 5.243672 5.165278 5.893151 2.801668 4.239909 2.177350 5.294170 1.108943 7.437304 2.181971 8.126347 8.244395 10.208404 9.518253 9.616720 11.718938 2.576991 3.115152 4.421148 4.783147 2.531828 3.093195 6.233971 5.164762 0.000000 5.194926 5.371404 4.328223 5.521682 2.796970 4.238955 2.177004 5.306542 1.108529 6.964848 2.183185 7.377658 8.009031 9.671021 8.779400 9.309018 11.159345 3.122362 2.556233 4.763453 4.442277 3.092785 2.534287 6.290474 5.457329 1.772510 0.000000 2.364589 3.587509 2.766123 1.040124 3.262799 2.663092 4.480274 2.123323 5.506376 3.364747 6.808627 3.873791 4.273123 5.755259 5.090316 5.395930 7.166728 3.881079 2.814309 3.680873 2.498780 5.148762 4.386962 2.653817 2.954397 5.893089 5.238892 0.000000 7.375860 7.597432 6.589152 7.208460 4.282256 5.309236 2.845253 6.737707 2.198633 9.160827 1.106677 9.550001 10.194054 11.871337 10.950741 11.509183 13.354964 4.815818 4.460016 5.477133 5.199855 3.169191 2.617764 7.494263 7.080892 3.108706 2.550215 6.782220 0.000000 7.657228 7.506073 7.170416 7.497908 4.284552 5.308964 2.845034 6.726760 2.199175 9.526756 1.106764 10.143049 10.380353 12.315382 11.555111 11.760287 13.828499 4.478063 4.804094 5.178778 5.495118 2.619435 3.165344 7.445320 6.855088 2.549413 3.109843 7.302212 1.786190 0.000000 7.648221 7.595114 6.847844 7.859220 4.774408 6.087574 3.539440 7.375730 2.203226 9.453574 1.105618 9.901592 10.431932 12.176512 11.300259 11.761201 13.668163 4.935345 4.918791 6.242242 6.263549 3.819854 3.818938 8.252544 7.467449 2.528782 2.530461 7.594728 1.787247 1.787229 0.000000 2.924721 4.349207 2.556995 3.890666 5.932782 6.044835 7.131835 5.311263 7.502365 2.171576 8.861396 1.094800 3.453317 3.468879 2.198475 3.928329 4.750125 6.205158 4.994979 7.108488 6.067973 8.051858 7.151106 5.938602 5.550995 7.720600 6.773468 3.718045 8.897063 9.642403 9.285898 0.000000 2.948686 2.747138 4.448689 3.550285 5.937662 5.600189 7.481868 4.181345 8.161834 2.175952 9.692884 3.455579 1.094359 3.467165 3.929200 2.193418 4.744802 5.635841 5.651279 6.206425 6.196713 7.940692 7.941496 4.450031 3.701645 7.944876 7.940440 4.422464 10.080272 10.082704 10.262167 4.342615 0.000000 4.994733 6.156397 5.027829 5.793028 8.318526 8.234658 9.594915 7.237506 10.013236 3.405195 11.387952 2.170561 3.931184 2.179494 1.095967 3.438325 2.757797 8.515434 7.451173 9.237972 8.248973 10.465481 9.608301 7.628487 7.404692 10.178762 9.292520 5.763814 11.419393 12.156081 11.800344 2.528848 5.025011 0.000000 5.003820 5.143978 6.203126 5.566603 8.316511 7.909343 9.852434 6.449597 10.510478 3.404603 12.040457 3.930199 2.169397 2.180570 3.437888 1.096032 2.755586 8.103588 7.901004 8.558309 8.340410 10.374527 10.205542 6.533077 6.135822 10.343308 10.168938 6.238777 12.358298 12.502150 12.576939 5.024193 2.521735 4.345204 0.000000 6.662250 7.436315 7.366529 7.026764 10.062536 9.597997 11.501226 8.262078 12.175757 4.810789 13.632205 4.359700 4.334717 2.172787 3.097830 3.064009 1.107298 10.138295 9.439002 10.407022 9.699077 12.178531 11.589480 8.284207 8.312389 12.239450 11.650066 7.298351 13.732985 14.239103 14.171889 5.221392 5.179463 3.222301 3.162407 0.000000 6.688552 7.470896 7.104711 7.471359 10.214823 10.014042 11.610807 8.788231 12.071638 4.840644 13.518314 4.105490 4.621344 2.180663 2.709164 3.434471 1.103604 10.247597 9.461019 10.912024 10.155127 12.388895 11.734972 9.023604 8.773981 12.100763 11.426861 7.682615 13.646373 14.218762 13.932176 4.825009 5.581404 2.494959 3.760402 1.780727 0.000000 6.689840 7.139748 7.471206 7.416362 10.218251 9.919489 11.703381 8.547817 12.240475 4.839357 13.746065 4.610565 4.114531 2.180421 3.420151 2.724723 1.103845 10.108026 9.611630 10.696828 10.204748 12.363405 11.949275 8.686086 8.370656 12.149699 11.723715 7.852143 13.979734 14.340524 14.201242 5.568741 4.834467 3.738789 2.524712 1.780159 1.787319 0.000000 C13H21NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.2095999999999 AuxInfo=1/0/N:11,17,9,7,5,6,15,16,12,13,8,14,10,4,2,3,1/E:(7,8)(9,10)(15,16)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,15.1,16.1/rA:38SO1O1NCCCCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s4s6;s7;s1;s9;s10;s10;;s12s14;s13s14;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s4;s11;s11;s11;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1665255 0.1465486 0.1395518 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= 11026 NPrTT= 54375 LenC2= 9215 LenP2D= 28453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.61D-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= 205 205 205 205 205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1109.35420851892 -1108.96387857613 0.390329942797 -1109.24667102354 -0.282792447414 -1109.14075701292 0.105914010622 -1110.03547347097 -0.894716458051 -1110.01184023594 0.023633235027 -1109.98690821599 0.024932019959 -1110.05660158122 -0.069693365233 -1110.05848373132 -0.001882150104 -1110.05860844765 -0.000124716332 -1110.05862982639 -0.000021378737 -1110.05863355898 -0.000003732587 -1110.05859778635 0.000035772634 -1110.05859769149 0.000000094856 -1110.05859787980 -0.000000188308 -1110.05859792848 -0.000000048684 -1110.05859798105 -0.000000052567 -1110.05859798523 -0.000000004181 -1110.05859798578 -0.000000000550 -1110.05859798584 -0.000000000056 -1110.05859798584 -0.000000000005 -1110.05859799 21 1.105315993337e+03 -5.243991135132e+03 1.708049574066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908266. 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.32D+02 6.67D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.85D+02 3.88D+00. 114 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 4.30D-01 1.17D-01. 114 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.35D-04 1.28D-03. 60 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.29D-08 9.03D-06. 6 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 7.80D-13 9.98D-08. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 5.60D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 524 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.511 5.947 161.350 0.821 13.946 134.117 360.466 0.169 352.391 6.641 61.497 293.146 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2300.500S 2018-03-12T19:44:17.000+01:00 -88.29525 -18.76458 -18.76239 -14.03086 -9.95903 -9.94089 -9.93532 -9.93459 -9.93229 -9.92768 -9.92755 -9.90833 -9.89589 -9.88016 -9.87877 -9.87851 -9.87199 -7.88641 -5.90632 -5.90465 -5.90345 -0.97037 -0.87740 -0.82715 -0.80789 -0.73364 -0.71733 -0.70148 -0.68475 -0.66152 -0.63113 -0.60454 -0.57520 -0.56935 -0.53949 -0.52388 -0.50577 -0.48943 -0.45464 -0.44230 -0.42898 -0.42345 -0.40986 -0.40798 -0.40027 -0.39276 -0.39032 -0.38679 -0.37993 -0.35938 -0.35706 -0.34471 -0.34203 -0.33661 -0.33246 -0.32298 -0.31777 -0.29695 -0.28242 -0.27684 -0.26965 -0.26658 -0.26052 -0.25088 -0.24867 -0.24287 -0.23834 -0.23744 -0.21183 -0.08782 -0.07392 -0.06121 -0.01588 -0.00079 0.01227 0.06433 0.07716 0.08289 0.09400 0.09828 0.10045 0.10796 0.11759 0.12332 0.13112 0.13703 0.14221 0.14587 0.14886 0.15205 0.15856 0.16434 0.16686 0.17015 0.17373 0.18588 0.18807 0.18862 0.19686 0.20023 0.20655 0.21222 0.23101 0.23313 0.23476 0.24876 0.25472 0.25686 0.26687 0.27641 0.27778 0.28528 0.29217 0.29869 0.30967 0.31680 0.31874 0.32420 0.32759 0.33602 0.33957 0.34635 0.35014 0.35760 0.36321 0.36934 0.37788 0.38261 0.38922 0.39757 0.40460 0.40808 0.41290 0.41592 0.42796 0.44928 0.46787 0.47369 0.48177 0.49343 0.50151 0.51317 0.53167 0.54774 0.55731 0.57259 0.59547 0.60458 0.61132 0.62016 0.64930 0.66859 0.69148 0.70624 0.73298 0.73839 0.76174 0.78029 0.79225 0.81449 0.82449 0.82932 0.84877 0.87753 0.87777 0.89577 0.93109 0.94085 0.96602 0.97734 0.98344 0.99189 1.00070 1.00629 1.02230 1.02558 1.03624 1.05962 1.06861 1.07457 1.08663 1.09123 1.11492 1.14285 1.15435 1.15809 1.16474 1.18793 1.19982 1.24158 1.25518 1.26053 1.32059 1.33614 1.36279 1.42170 1.44129 1.48656 1.58805 5.06615 5.13158 5.18319 7.38571 22.27291 22.48508 22.50931 22.55142 22.56749 22.59443 22.61336 22.63619 22.65095 22.67474 22.68263 22.69453 22.75934 31.43645 41.42989 41.44939 191.62979 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.906658 -0.537145 -0.543012 -0.467681 -0.350900 -0.400898 -0.341289 -0.430529 -0.356466 -0.004837 -0.696396 -0.258393 -0.230685 0.452835 -0.367168 -0.360668 -0.799747 0.209429 0.216335 0.202972 0.198338 0.181051 0.181615 0.243794 0.265888 0.197446 0.205007 0.300779 0.207825 0.207119 0.216233 0.287823 0.275070 0.243342 0.242671 0.242213 0.230399 0.230969 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 S O O N C C C C C C C C C C C C C 0.906658 -0.537145 -0.543012 -0.166902 0.074864 0.000412 0.021378 0.079154 0.045987 -0.004837 -0.065218 0.029430 0.044386 0.452835 -0.123825 -0.117997 -0.096166 0.00000 -1.41410803e+00 7.64759940e-01 -1.05339189e+00 2.53510830e+02 5.94723960e+00 1.61349598e+02 8.21289841e-01 1.39457107e+01 1.34117018e+02 -15.1948 -4.4052 -0.0002 0.0007 0.0014 4.7064 16.2655 27.9661 32.4268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5857 27.4864 32.3984 36.9743 54.9707 57.1667 65.3669 108.8397 126.3100 128.3209 134.4772 143.6627 213.1627 228.4934 232.3476 242.7508 269.6371 286.0825 311.2845 330.3519 349.3351 381.6419 391.5812 407.4144 411.9141 466.2481 495.1436 513.4006 591.2130 622.3107 709.6286 724.4249 746.9371 772.8717 790.5521 799.7639 822.8097 827.0836 845.2631 849.0843 888.1799 911.3285 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3.2788 1.5917 2.4736 2.4795 2.5219 2.2532 1.3261 1.4476 1.1476 1.5370 2.9802 1.2697 1.2892 1.2344 1.0668 1.1886 1.2659 1.1511 1.2768 1.5485 1.5134 1.2806 5.7631 1.2219 2.9648 1.2207 1.0668 1.0822 1.0697 1.1002 1.0700 2.3012 1.0767 1.0427 1.0718 1.0924 6.3966 6.5905 1.0593 1.0608 1.0561 1.0396 1.0601 1.0630 1.0389 1.0979 1.0962 1.1024 1.1023 1.1037 1.0947 1.1009 1.0991 1.1000 1.0892 1.0893 1.0955 1.0964 1.0742 0.0007 0.0006 0.0016 0.0025 0.0039 0.0049 0.0097 0.0201 0.0351 0.0176 0.0374 0.0611 0.1787 0.1649 0.0372 0.1537 0.1056 0.2666 0.2413 0.2390 0.2286 0.2663 0.3288 0.2827 0.6932 0.6538 0.3118 0.5047 1.2007 1.5878 0.9663 0.3312 0.3763 1.5312 0.7507 3.7431 0.5485 0.5516 0.8990 0.5319 0.8278 1.1527 1.3286 0.7170 0.7825 0.8102 0.8328 2.8590 1.8471 2.0646 1.0321 1.6224 1.6946 1.7523 1.6528 0.9741 1.0755 0.9480 1.2896 2.6074 1.1190 1.1833 1.1741 1.0390 1.1698 1.2526 1.1556 1.3175 1.6708 1.6611 1.4223 6.4844 1.3890 3.3862 1.4075 1.3077 1.3520 1.3514 1.4021 1.3644 2.9452 1.3816 1.3412 1.3877 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