Gaussian 09 GINC-KIMIK2069 CBGUSER 000269289 EM64L-G09RevD.01 28-Feb-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 312.1175999999998 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,8,7,5,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:31BrSO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s2;s2;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14480.inp" -scrdir="/scratch/" chk=000269289.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269289 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 79 32 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 78.9183361 31.9720718 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 3 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 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 1 2 2 2 2 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 3 4 5 6 7 19 8 20 21 9 10 11 12 13 22 14 23 15 24 16 25 17 26 17 27 18 28 18 29 30 31 1.9588 1.4423 1.4452 1.8212 1.7673 1.4932 1.119 1.4985 1.1094 1.1162 1.4048 1.4054 1.4024 1.405 1.3976 1.0886 1.3958 1.0958 1.3985 1.0877 1.3959 1.0934 1.3979 1.089 1.3993 1.0896 1.3975 1.0892 1.3995 1.0896 1.0886 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 1 1 1 2 2 7 2 2 2 8 8 20 5 5 9 6 6 11 7 7 13 7 7 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 6 5 6 6 2 7 19 7 19 19 8 20 21 20 21 21 9 10 10 11 12 12 13 22 22 14 23 23 15 24 24 16 25 25 17 26 26 17 27 27 18 28 28 18 29 29 14 30 30 16 31 31 121.0298 104.0779 109.9784 109.2392 108.198 102.7627 114.2402 109.6804 104.4123 109.9698 108.5068 109.846 110.1225 112.3119 111.5446 110.7623 108.3451 103.5317 119.5217 120.8216 119.651 120.3571 119.7551 119.8812 120.0155 120.3808 119.6025 119.9685 120.1762 119.8479 119.8487 120.4559 119.6926 119.8707 120.227 119.8932 120.2139 119.7514 120.0347 120.2995 119.6721 120.0281 120.2946 119.7038 120.0012 120.2861 119.7198 119.9936 119.8505 120.1021 120.0472 119.8179 120.1307 120.0505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 2 2 19 19 2 2 20 20 21 21 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 22 22 7 7 23 23 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 1 7 19 1 7 19 1 7 19 8 20 21 8 20 21 8 20 21 9 10 9 10 9 10 11 12 11 12 11 12 13 22 13 22 14 23 14 23 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 18 28 18 28 18 29 18 29 14 30 14 30 13 30 13 30 16 31 16 31 15 31 15 31 -159.5802 76.6004 -43.5678 69.8478 -53.9716 -174.1398 -44.8737 -168.6931 71.1387 -59.6168 64.3317 -179.9506 74.5606 -161.4908 -45.7731 -169.9647 -46.0161 69.7016 113.0747 -66.0511 -120.4914 60.3827 -1.1377 179.7364 114.8888 -66.0449 -9.9531 169.1131 -122.8667 56.1996 -179.4963 0.8822 -0.3601 -179.9816 179.4315 -1.5522 0.3068 179.3231 178.9022 -1.6995 -0.1629 179.2354 -178.9212 2.1781 0.1495 -178.7512 0.274 -179.6594 179.8984 -0.035 -0.1672 179.6409 -179.1867 0.6214 -0.0414 179.7397 -179.4444 0.3367 0.0683 -179.6902 178.9727 -0.7858 -0.1325 -179.9723 179.8008 -0.039 0.079 179.9189 -179.7283 0.1115 0.2587 179.9204 -179.5217 0.14 -0.2722 -179.9342 179.4856 -0.1763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9453 NPrTT= 47066 LenC2= 8345 LenP2D= 26731. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 9.54D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00307 0.00408 0.00813 0.01549 0.01568 0.02036 0.02052 0.02066 0.02075 0.02089 0.02096 0.02105 0.02109 0.02111 0.02115 0.02116 0.02118 0.02123 0.02124 0.02127 0.02151 0.04280 0.04695 0.05506 0.06059 0.06230 0.07352 0.08221 0.08621 0.11035 0.11682 0.12207 0.15523 0.15848 0.15994 0.15999 0.16000 0.16000 0.16001 0.16004 0.16012 0.16014 0.16073 0.16113 0.17743 0.21611 0.21966 0.22003 0.22005 0.22037 0.22262 0.23398 0.23544 0.24327 0.24722 0.25218 0.25891 0.31849 0.32022 0.32709 0.32939 0.34185 0.34423 0.34763 0.34859 0.34885 0.34917 0.34949 0.34981 0.35013 0.35069 0.37084 0.41482 0.41591 0.41694 0.41792 0.44830 0.45171 0.45431 0.45850 0.45895 0.45990 0.46196 0.49874 0.50230 0.99510 RFO step: Lambda=-1.53207803D-07. 1 2 3 0.00279028 0.00000379 0.00000000 0.00000195 0.00000019 0.00000019 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 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 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 3.78381 3.09324 3.08351 3.96027 3.88227 2.79188 2.07666 2.79669 2.07887 2.07556 2.69097 2.68755 2.68864 2.68893 2.66408 2.07066 2.66141 2.06765 2.66382 2.07048 2.66365 2.07091 2.67284 2.06937 2.67527 2.06933 2.67473 2.06965 2.67508 2.06963 2.07042 2.07053 2.10790 1.79333 1.87962 1.89981 1.88283 1.89067 1.87846 2.03590 1.88245 1.87809 1.73754 2.02273 1.88682 1.75533 1.75921 2.02146 2.02686 1.96867 2.06121 2.13315 2.08674 2.10171 2.09923 2.08202 2.09679 2.09025 2.09612 2.09354 2.08790 2.10174 2.09906 2.08658 2.09749 2.09925 2.08584 2.09806 2.09498 2.09095 2.09725 2.09960 2.08995 2.09358 2.09580 2.09305 2.09431 2.09555 2.09286 2.09475 2.09454 2.09397 2.09467 2.09451 2.09434 2.09432 -2.73185 1.34380 -0.77153 1.29696 -0.91058 -3.02591 -0.74601 -2.95355 1.21431 -1.06331 1.06280 3.08568 1.23795 -2.91913 -0.89625 -2.99137 -0.86526 1.15762 2.44118 -0.77004 -1.73051 1.34145 0.19530 -3.01592 1.53612 -1.58285 -0.41657 2.74764 -2.78658 0.37763 3.09193 -0.04218 0.01805 -3.11606 -3.09168 0.04544 -0.02070 3.11642 -3.13938 -0.00937 -0.02018 3.10983 3.13822 0.00627 0.01899 -3.11296 -0.00453 3.13964 3.12956 -0.00946 0.00989 3.14001 -3.12719 0.00292 0.00859 -3.14132 -3.12135 0.01193 -0.00621 3.14115 3.12567 -0.01015 -0.00643 3.13997 3.13258 -0.00420 0.00375 3.14053 -3.12635 0.01043 0.00441 3.13936 -3.12887 0.00608 -0.00560 -3.14055 3.13022 -0.00473 -0.00002 -0.00010 0.00007 0.00006 -0.00013 0.00006 -0.00001 0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00005 0.00003 0.00002 0.00003 0.00000 -0.00005 0.00001 -0.00001 0.00004 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00062 0.00023 0.00011 0.00186 -0.00018 0.00011 -0.00003 0.00015 -0.00003 -0.00001 -0.00001 0.00009 -0.00005 0.00007 0.00002 0.00004 0.00001 0.00000 0.00006 0.00005 0.00000 0.00000 0.00006 0.00002 0.00006 0.00003 0.00004 0.00003 0.00008 0.00002 0.00002 0.00002 -0.00006 0.00019 0.00058 0.00014 -0.00084 0.00006 0.00008 0.00043 0.00054 -0.00052 -0.00059 -0.00012 0.00016 0.00047 -0.00048 0.00001 -0.00015 0.00003 0.00003 -0.00003 0.00000 0.00016 -0.00017 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00003 -0.00006 0.00000 0.00006 -0.00006 0.00001 -0.00004 0.00003 0.00004 -0.00005 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00005 0.00005 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00139 -0.00164 -0.00101 -0.00152 -0.00177 -0.00114 -0.00063 -0.00087 -0.00025 -0.00124 -0.00092 -0.00090 -0.00149 -0.00118 -0.00115 -0.00175 -0.00144 -0.00141 0.00193 0.00196 0.00192 0.00194 0.00080 0.00083 0.00225 0.00206 0.00157 0.00137 0.00168 0.00149 -0.00004 -0.00017 -0.00006 -0.00019 0.00018 0.00013 0.00020 0.00015 0.00019 0.00019 0.00038 0.00038 -0.00002 -0.00005 -0.00022 -0.00024 -0.00018 0.00000 -0.00004 0.00014 -0.00011 -0.00007 -0.00006 -0.00002 -0.00022 -0.00013 -0.00022 -0.00013 -0.00010 0.00005 -0.00008 0.00007 0.00026 0.00010 0.00009 -0.00007 -0.00012 0.00004 -0.00016 0.00000 -0.00010 0.00000 -0.00019 -0.00009 0.00026 0.00017 0.00011 0.00002 -0.00017 -0.00017 -0.00002 0.00030 -0.00069 -0.00001 0.00000 0.00008 0.00003 0.00001 -0.00001 -0.00005 -0.00002 -0.00004 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00003 0.00010 0.00029 -0.00013 -0.00024 0.00004 0.00007 0.00010 -0.00002 -0.00016 -0.00001 0.00000 0.00017 0.00026 -0.00006 -0.00016 -0.00007 -0.00005 -0.00010 0.00009 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00004 -0.00003 0.00004 0.00008 0.00001 0.00008 0.00042 0.00035 0.00042 -0.00095 -0.00093 -0.00092 -0.00096 -0.00093 -0.00093 -0.00122 -0.00120 -0.00119 0.00055 0.00028 0.00059 0.00032 0.00047 0.00020 0.00084 0.00103 0.00049 0.00068 0.00085 0.00103 -0.00019 0.00006 0.00007 0.00032 -0.00006 0.00014 -0.00034 -0.00013 -0.00038 0.00011 -0.00057 -0.00007 0.00001 0.00024 0.00020 0.00042 0.00032 0.00002 0.00007 -0.00022 0.00022 0.00014 0.00001 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-0.00052 0.00017 -0.00219 -0.00185 -0.00182 -0.00245 -0.00211 -0.00208 -0.00298 -0.00264 -0.00261 0.00248 0.00223 0.00251 0.00226 0.00128 0.00103 0.00309 0.00309 0.00206 0.00205 0.00253 0.00252 -0.00022 -0.00011 0.00002 0.00013 0.00011 0.00027 -0.00014 0.00001 -0.00019 0.00030 -0.00019 0.00031 -0.00001 0.00019 -0.00002 0.00018 0.00014 0.00002 0.00003 -0.00009 0.00011 0.00007 -0.00005 -0.00009 0.00024 0.00020 -0.00026 -0.00029 0.00016 0.00003 -0.00004 -0.00017 -0.00018 -0.00003 -0.00006 0.00009 0.00005 -0.00009 0.00009 -0.00006 -0.00009 -0.00018 -0.00006 -0.00014 -0.00011 -0.00002 0.00003 0.00011 3.78302 3.09330 3.08361 3.96244 3.88139 2.79198 2.07663 2.79691 2.07887 2.07556 2.69095 2.68759 2.68857 2.68895 2.66411 2.07067 2.66143 2.06765 2.66390 2.07052 2.66366 2.07089 2.67285 2.06939 2.67531 2.06934 2.67473 2.06967 2.67512 2.06964 2.07043 2.07055 2.10781 1.79362 1.88049 1.89982 1.88175 1.89076 1.87862 2.03643 1.88297 1.87741 1.73694 2.02260 1.88715 1.75606 1.75868 2.02132 2.02665 1.96864 2.06115 2.13321 2.08673 2.10187 2.09907 2.08203 2.09678 2.09029 2.09608 2.09356 2.08792 2.10170 2.09908 2.08662 2.09743 2.09924 2.08579 2.09811 2.09501 2.09090 2.09726 2.09959 2.08996 2.09358 2.09579 2.09302 2.09435 2.09557 2.09288 2.09472 2.09451 2.09397 2.09470 2.09449 2.09433 2.09435 -2.73319 1.34213 -0.77251 1.29553 -0.91233 -3.02697 -0.74621 -2.95407 1.21448 -1.06550 1.06095 3.08386 1.23550 -2.92124 -0.89832 -2.99435 -0.86790 1.15501 2.44366 -0.76780 -1.72801 1.34371 0.19658 -3.01489 1.53922 -1.57977 -0.41452 2.74969 -2.78405 0.38016 3.09171 -0.04229 0.01807 -3.11593 -3.09157 0.04571 -0.02084 3.11643 -3.13957 -0.00907 -0.02037 3.11013 3.13822 0.00646 0.01898 -3.11277 -0.00439 3.13966 3.12959 -0.00955 0.01000 3.14008 -3.12725 0.00284 0.00883 -3.14111 -3.12160 0.01164 -0.00605 3.14118 3.12564 -0.01032 -0.00661 3.13994 3.13253 -0.00411 0.00380 3.14044 -3.12626 0.01038 0.00431 3.13918 -3.12892 0.00594 -0.00570 -3.14057 3.13025 -0.00462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000020 0.009943 0.002790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.342144e-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 1 2 2 2 2 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 3 4 5 6 7 19 8 20 21 9 10 11 12 13 22 14 23 15 24 16 25 17 26 17 27 18 28 18 29 30 31 2.0023 1.6369 1.6317 2.0957 2.0544 1.4774 1.0989 1.4799 1.1001 1.0983 1.424 1.4222 1.4228 1.4229 1.4098 1.0957 1.4084 1.0942 1.4096 1.0957 1.4095 1.0959 1.4144 1.0951 1.4157 1.095 1.4154 1.0952 1.4156 1.0952 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 3 3 3 4 4 5 1 1 1 2 2 7 2 2 2 8 8 20 5 5 9 6 6 11 7 7 13 7 7 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 6 5 6 6 2 7 19 7 19 19 8 20 21 20 21 21 9 10 10 11 12 12 13 22 22 14 23 23 15 24 24 16 25 25 17 26 26 17 27 27 18 28 28 18 29 29 14 30 30 16 31 31 120.7736 102.75 107.6943 108.8512 107.8781 108.3275 107.6281 116.6483 107.8564 107.6067 99.5535 115.8937 108.1069 100.5731 100.7956 115.8214 116.1305 112.7963 118.0987 122.2205 119.5616 120.4194 120.2771 119.291 120.137 119.7627 120.0989 119.9511 119.6277 120.4207 120.2674 119.552 120.1773 120.2779 119.5096 120.2101 120.0338 119.8024 120.1637 120.298 119.7455 119.9532 120.0803 119.923 119.995 120.0665 119.9122 120.0205 120.0082 119.9755 120.0157 120.0067 119.9966 119.9957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 2 2 19 19 2 2 20 20 21 21 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 7 7 22 22 7 7 23 23 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 1 7 19 1 7 19 1 7 19 8 20 21 8 20 21 8 20 21 9 10 9 10 9 10 11 12 11 12 11 12 13 22 13 22 14 23 14 23 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 18 28 18 28 18 29 18 29 14 30 14 30 13 30 13 30 16 31 16 31 15 31 15 -156.5233 76.994 -44.2054 74.3105 -52.1722 -173.3716 -42.7431 -169.2258 69.5747 -60.9232 60.8939 176.7965 70.9291 -167.2537 -51.3512 -171.3931 -49.576 66.3266 139.8693 -44.1199 -99.1512 76.8596 11.19 -172.7992 88.0133 -90.6909 -23.8679 157.4279 -159.6591 21.6368 177.1546 -2.4168 1.0343 -178.537 -177.1405 2.6034 -1.1862 178.5577 -179.8732 -0.537 -1.1564 178.1799 179.807 0.3595 1.0883 -178.3592 -0.2593 179.8879 179.3106 -0.5421 0.5668 179.9093 -179.1751 0.1674 0.492 -179.9842 -178.8401 0.6837 -0.3557 179.9748 179.0879 -0.5816 -0.3685 179.907 179.4837 -0.2408 0.2146 179.939 -179.1265 0.5979 0.2526 179.8721 -179.2709 0.3486 -0.3207 -179.9402 179.3484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1175999999998 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,8,7,5,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:31BrSO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s2;s2;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.175301 0.000000 4.323015 1.442341 0.000000 3.604473 1.445150 2.513515 0.000000 1.958756 1.821171 2.583579 2.672002 0.000000 3.300402 1.767320 2.635456 2.609050 2.803952 0.000000 2.834865 2.721005 3.195293 3.075686 1.493221 4.134216 0.000000 4.772107 2.681588 3.097084 3.211153 4.155247 1.498450 5.354096 0.000000 3.841573 3.798558 3.828629 4.345780 2.504083 5.191519 1.404796 6.380724 0.000000 3.362296 3.222329 3.905584 2.900143 2.520993 4.700301 1.405417 5.795970 2.429425 0.000000 5.750329 3.719395 3.702287 4.489230 5.052282 2.517180 6.307247 1.402410 7.152755 6.933497 0.000000 5.445189 3.234021 3.756809 3.134160 4.891742 2.511788 5.876966 1.404996 7.025458 6.000462 2.429829 0.000000 4.967273 4.930602 4.901353 5.210281 3.789653 6.453166 2.427128 7.581175 1.397587 2.799234 8.401701 8.088226 0.000000 4.605698 4.501759 4.960364 4.086375 3.798820 6.064717 2.425508 7.096378 2.797639 1.395757 8.215106 7.217856 2.420553 0.000000 7.079840 4.866750 4.722640 5.425970 6.353128 3.799276 7.528243 2.423783 8.376059 8.053825 1.398470 2.798427 9.567907 9.286898 0.000000 6.833131 4.506226 4.763651 4.374431 6.224580 3.793927 7.170885 2.424057 8.265902 7.267290 2.798902 1.395886 9.292823 8.419164 2.420095 0.000000 5.284313 5.221246 5.387637 5.107786 4.296885 6.826189 2.803775 7.895844 2.423528 2.424210 8.876998 8.175795 1.397854 1.399270 9.982311 9.364683 0.000000 7.548289 5.192418 5.180261 5.383385 6.856818 4.299758 7.908986 2.801461 8.876986 8.203729 2.424991 2.424382 9.975096 9.382080 1.397528 1.399527 10.206752 0.000000 2.485976 2.421292 2.705321 3.592287 1.119031 3.082676 2.148604 4.395483 2.571056 3.439483 5.011342 5.372564 3.967144 4.574107 6.353757 6.639159 4.786692 7.063316 0.000000 3.297490 2.417180 2.979068 3.546665 2.896298 1.109356 4.355961 2.157447 5.212777 5.184239 2.613444 3.428079 6.565293 6.540923 4.005610 4.575073 7.137493 4.807675 2.780042 0.000000 2.924202 2.412072 3.585934 2.807758 3.099552 1.116181 4.399357 2.131676 5.589426 4.775997 3.244133 2.767654 6.813046 6.163854 4.421495 4.084333 7.059332 4.759540 3.562229 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0.14348 0.50095 0.21695 0.49266 0.20327 0.51920 0.24594 0.50878 0.20654 0.52000 0.24398 0.51243 0.21269 0.51840 0.24573 0.51796 0.24526 0.51874 0.24794 0.51833 0.24692 0.51861 0.24359 0.51893 0.24483 0.0977 1.1123 -2.0632 2.3459 -100.0125 -128.9988 -113.5678 3.5201 -1.8150 3.5841 14.1806 -14.8057 0.6252 3.5201 -1.8150 3.5841 31.9146 -47.2032 45.8428 9.4453 -82.7105 43.4122 15.0521 -25.6047 16.2448 -6.1023 -6414.7859 -958.7727 -876.9293 110.2849 -53.5420 119.9878 95.5944 -23.4280 136.0033 -1368.6029 -1194.4756 -320.0515 97.0970 -1.9596 37.5964 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 0 312.1175999999998 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,8,7,5,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:31BrSO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s2;s2;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.307968 0.000000 4.600333 1.636873 0.000000 3.854949 1.631725 2.841659 0.000000 2.002305 2.095685 2.930085 3.043721 0.000000 3.631544 2.054408 2.990670 2.990207 3.364540 0.000000 2.974141 2.906486 3.457184 3.335265 1.477399 4.620492 0.000000 5.072671 2.881092 3.368945 3.471998 4.641137 1.479944 5.743440 0.000000 4.182979 3.755749 3.690526 4.373281 2.488423 5.535093 1.424001 6.554323 0.000000 3.373300 3.546756 4.373518 3.292246 2.538880 5.260450 1.422192 6.306015 2.459414 0.000000 6.076356 3.634698 3.470231 4.476602 5.357965 2.519278 6.431991 1.422769 6.990449 7.180558 0.000000 5.733469 3.663718 4.362400 3.622189 5.510965 2.517615 6.473192 1.422919 7.414384 6.758480 2.455588 0.000000 5.335403 4.883242 4.740357 5.180562 3.788740 6.790302 2.455820 7.720969 1.409770 2.833598 8.153498 8.470111 0.000000 4.726006 4.723648 5.287094 4.309630 3.818863 6.567776 2.450732 7.511412 2.828047 1.408356 8.316149 7.904002 2.451036 0.000000 7.413230 4.814796 4.519478 5.392214 6.673036 3.811553 7.650742 2.456238 8.166097 8.315332 1.409633 2.829638 9.242127 9.373890 0.000000 7.135180 4.836130 5.234070 4.707386 6.795866 3.810481 7.684702 2.456421 8.530528 7.953539 2.829882 1.409543 9.521321 9.009961 2.451798 0.000000 5.558390 5.289662 5.446993 5.157126 4.308354 7.238761 2.832656 8.148624 2.446225 2.449362 8.757044 8.692338 1.414405 1.415690 9.802160 9.743560 0.000000 7.873345 5.319722 5.303597 5.492658 7.301185 4.316130 8.211363 2.836201 8.870779 8.663208 2.447546 2.447459 9.877685 9.692651 1.415405 1.415592 10.260522 0.000000 2.562473 2.522692 2.865103 3.840977 1.098922 3.471709 2.192794 4.730763 2.650502 3.487049 5.201767 5.816181 4.057466 4.642633 6.556824 7.053091 4.872192 7.373715 0.000000 3.598718 2.502033 3.089324 3.802511 3.291765 1.100088 4.679740 2.195153 5.435679 5.556603 2.728275 3.449874 6.781833 6.877173 4.121221 4.630007 7.409816 4.898405 3.060212 0.000000 3.142972 2.504442 3.815775 3.017661 3.452432 1.098340 4.694183 2.197355 5.811679 5.117386 3.456968 2.723580 7.035040 6.473641 4.635783 4.118964 7.321079 4.900566 3.779116 1.831079 0.000000 4.463946 3.891618 3.503037 4.852136 2.687356 5.477152 2.185765 6.473337 1.095744 3.451729 6.719185 7.496882 2.176573 3.923719 7.910675 8.579404 3.439988 8.766797 2.383650 5.185744 5.902672 0.000000 3.013492 3.525796 4.691592 2.977049 2.767440 4.973503 2.181364 6.019691 3.449614 1.094152 7.064178 6.303367 3.927662 2.177418 8.180421 7.533591 3.443076 8.390479 3.841652 5.406444 4.625279 4.353974 0.000000 5.977764 3.669192 3.205045 4.835169 5.110732 2.731688 6.215990 2.182298 6.610204 7.149527 1.095652 3.447446 7.819316 8.278167 2.177213 3.925379 8.579757 3.441624 4.740457 2.514479 3.780973 6.183465 7.166470 0.000000 5.343378 3.720853 4.760820 3.336078 5.391555 2.728236 6.292124 2.182159 7.384413 6.380018 3.447375 1.095877 8.395789 7.530185 3.925403 2.177670 8.463839 3.442065 5.870868 3.770207 2.501513 7.605044 5.774800 4.350871 0.000000 6.276103 5.698866 5.294389 6.106565 4.659884 7.583570 3.447240 8.458270 2.172827 3.928648 8.746163 9.277112 1.095065 3.444373 9.794776 10.270052 2.180879 10.511572 4.736295 7.491435 7.923553 2.503554 5.022682 8.323103 9.287351 0.000000 5.343635 5.455243 6.144042 4.755711 4.705636 7.228750 3.442416 8.116876 3.923043 2.170924 9.013736 8.343586 3.442693 1.095042 10.013793 9.415154 2.179758 10.200350 5.611792 7.645902 7.025165 5.018673 2.505690 9.076568 7.861101 4.348689 0.000000 8.235099 5.588969 5.023045 6.285770 7.368567 4.691334 8.320626 3.448080 8.687245 9.081670 2.174122 3.924819 9.743481 10.095761 1.095212 3.444023 10.403852 2.180091 7.129837 4.824352 5.590577 8.325024 9.038781 2.506750 5.020541 10.196858 10.786946 0.000000 7.787089 5.621767 6.131719 5.219917 7.565134 4.689568 8.376208 3.448158 9.288007 8.487777 3.925055 2.173915 10.209635 9.490329 3.444160 1.095199 10.306272 2.180522 7.925565 5.582865 4.819325 9.427125 7.979675 5.020501 2.507124 10.995521 9.784586 4.348765 0.000000 6.611818 6.312966 6.391445 6.074347 5.403848 8.290177 3.928268 9.146119 3.438317 3.440573 9.730464 9.638611 2.179315 2.180905 10.721570 10.637414 1.095617 11.147488 5.946981 8.484534 8.373562 4.344369 4.347033 9.564276 9.399662 2.512051 2.510525 11.299598 11.158219 0.000000 8.961411 6.351463 6.239242 6.440946 8.360342 5.411808 9.222378 3.931878 9.839656 9.643965 3.439573 3.439506 10.796347 10.619478 2.180493 2.180651 11.163760 1.095678 8.428813 5.975680 5.977855 9.730478 9.376527 4.346119 4.346690 11.396164 11.095987 2.510717 2.511301 12.012191 0.000000 0.5159818 0.1630593 0.1409879 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= 204 204 204 204 204 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9453 NPrTT= 47066 LenC2= 8254 LenP2D= 26149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 1.11D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 202 202 202 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1101.38861090614 -1101.19567132860 0.192939577539 -1101.74422633113 -0.548555002529 -1101.72600098720 0.018225343932 -1101.87132989147 -0.145328904271 -1101.94249291453 -0.071163023063 -1101.94551651967 -0.003023605137 -1101.94682156927 -0.001305049604 -1101.94688381385 -0.000062244578 -1101.94689175192 -0.000007938068 -1101.94689235412 -0.000000602201 -1101.94689248390 -0.000000129774 -1101.94689251206 -0.000000028166 -1101.94689251399 -0.000000001933 -1101.94689251415 -0.000000000158 -1101.94689251412 0.000000000036 -1101.94689251 16 1.090497837623e+03 -5.330977962198e+03 1.762773005493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794417. IVT= 159867 IEndB= 159867 NGot= 402653184 MDV= 132897508 LenX= 132897508 LenY= 132850842 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.84414044e-02 4.37597769e-01 -8.11724943e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 16 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 0.003277276 0.024734134 -0.003874256 -0.004031537 0.096195026 -0.104566011 0.013017353 -0.194455399 -0.037522893 -0.012115982 0.061000227 0.183323730 -0.047379064 -0.004782712 -0.036358466 0.053938508 0.046055570 -0.033941108 0.002626416 -0.001929641 -0.002355519 -0.001741852 -0.000559510 -0.002961917 0.001765830 -0.002156518 -0.005465814 0.006615729 0.008529396 0.009676384 -0.001228539 -0.001674278 -0.003908668 -0.004600574 0.005246381 0.007550248 -0.006643049 -0.006348712 -0.006057876 -0.001185217 0.003439036 0.008720379 0.006773395 -0.004926245 -0.007817465 0.002929700 0.000996277 0.009984134 -0.008325628 -0.002831647 0.004867829 0.008258250 -0.003147081 0.003962603 0.005871507 0.001381649 0.012434613 -0.006007104 -0.007515522 0.005012346 -0.009264155 -0.010373508 0.005094711 0.001946282 -0.001458763 -0.004938986 -0.001974055 -0.000332945 -0.001530031 -0.002351335 -0.000488084 -0.005259294 -0.000932342 0.001124095 0.000056860 -0.002769404 -0.002481943 -0.002190368 -0.000683305 0.001209221 0.003525146 0.002840287 -0.001979948 -0.002717036 0.001047621 0.000569137 0.003797249 -0.004192088 -0.001342029 0.001920858 0.004517075 -0.001695662 0.001538617 0.194455399 0.034273326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1102.03893494824 -1102.03896722922 -0.000032280983 -1102.03896552904 0.000001700184 -1102.03896743969 -0.000001910656 -1102.03896747435 -0.000000034653 -1102.03896752299 -0.000000048649 -1102.03896753053 -0.000000007532 -1102.03896753081 -0.000000000281 -1102.03896753085 -0.000000000045 -1102.03896753086 -0.000000000011 -1102.03896753 10 1.088533648543e+03 -5.209623786525e+03 1.704052908008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794417. IVT= 159867 IEndB= 159867 NGot= 402653184 MDV= 132897508 LenX= 132897508 LenY= 132850842 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= 23220 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 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 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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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 1.21620 0.77361 1.35953 0.92009 1.36657 0.53914 0.17098 0.54004 0.02209 0.01770 0.02858 0.74113 1.22723 0.97905 1.00522 1.15087 0.60933 1.79755 1.79635 1.79562 0.21097 0.20930 0.20896 0.68567 0.69004 0.68587 0.59686 0.37074 0.30055 1.13287 0.85893 0.97840 1.01815 1.21186 0.89710 1.14540 0.51030 0.32745 0.47516 1.13287 0.85892 0.97957 1.01958 1.21074 1.21325 0.83145 0.50143 0.50211 0.29022 1.17468 0.81375 0.71935 0.99385 0.83386 0.71789 0.92586 0.18999 0.15062 0.31797 1.17444 0.81394 0.73014 0.83849 0.79254 0.88404 0.92843 0.12269 0.21380 0.26920 1.17435 0.81402 0.75572 0.35159 0.83748 0.86925 0.89867 -0.06192 -0.02251 -0.20034 1.17436 0.81405 0.75468 0.37020 0.84205 0.86206 0.89557 -0.04639 -0.03952 -0.15108 1.17442 0.81404 0.75816 0.55193 0.85113 0.84236 0.90520 0.13354 0.13291 0.21533 1.17441 0.81401 0.75860 0.54673 0.85673 0.86814 0.87573 0.10976 0.20649 0.06800 1.17442 0.81404 0.75735 0.55255 0.86787 0.83297 0.89949 0.09918 0.12356 0.21893 1.17442 0.81404 0.75710 0.55294 0.86808 0.85344 0.87929 0.10576 0.23064 0.11304 1.17441 0.81416 0.75690 0.51757 0.85618 0.86444 0.88605 0.11724 0.18719 0.03841 1.17441 0.81415 0.75754 0.52172 0.85217 0.84655 0.90777 0.08866 0.08756 0.16860 1.17442 0.81415 0.75709 0.51830 0.86568 0.85458 0.88527 0.08686 0.19227 0.06903 1.17442 0.81415 0.75699 0.51855 0.86556 0.83802 0.90182 0.08725 0.09719 0.16277 1.17445 0.81415 0.75934 0.53626 0.86422 0.84471 0.88386 0.17729 0.11527 0.05553 1.17444 0.81416 0.75877 0.53557 0.87785 0.83833 0.87751 0.17451 0.13103 0.04335 0.50703 0.15547 0.50756 0.22482 0.50599 0.20784 0.51440 0.24757 0.51156 0.22962 0.51434 0.24518 0.51406 0.24261 0.51492 0.25065 0.51496 0.25082 0.51525 0.25292 0.51520 0.25251 0.51510 0.25018 0.51527 0.25134 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 Br S 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 0.045471 0.938681 -0.555613 -0.540130 -0.837812 -0.767717 0.583669 0.524001 -0.379015 -0.278605 -0.340359 -0.348753 -0.212541 -0.219128 -0.217645 -0.216717 -0.225075 -0.225530 0.337505 0.267612 0.286176 0.238030 0.258817 0.240481 0.243329 0.234424 0.234217 0.231831 0.232283 0.234725 0.233388 0.00000 9.93251939e-02 5.17710244e-01 -7.14182320e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2525 1.3159 -1.8153 2.2562 -96.5098 -123.7425 -116.3718 4.0250 -0.9337 3.8156 15.6982 -11.5344 -4.1638 4.0250 -0.9337 3.8156 44.9633 -76.5959 35.3258 17.1469 -103.4596 64.0947 11.8998 -29.0080 18.1034 -1.2575 -6903.6564 -1322.8717 -798.6018 145.6572 -20.9419 159.9391 93.8780 -21.9619 104.0546 -1393.9969 -1248.7646 -367.2063 96.6319 -12.6299 54.1852 0 -1102.0389675 5.609E-9 4.132E-5 11.6712365,-8.575574,-3.0956626,2.9924885,-0.6941637,2.8368233 C01 [X(C14H13Br1O2S1)] 0.0993252 0.5177102 -0.7141823 @ 0.000002839 -0.000021936 -0.000000306 0.000140001 -0.000098612 -0.000199984 -0.000016590 0.000081822 0.000062395 0.000015690 0.000023557 0.000065949 -0.000005729 0.000149117 -0.000045449 -0.000148240 -0.000039483 0.000084191 -0.000051241 -0.000070258 0.000027699 0.000052273 -0.000010638 -0.000001542 0.000034684 0.000028269 -0.000009385 0.000017833 0.000013101 -0.000007777 -0.000014556 0.000002694 0.000010069 -0.000019264 0.000018001 -0.000004515 -0.000009394 -0.000013293 0.000011340 -0.000004700 0.000002241 0.000006554 0.000009647 -0.000004102 -0.000003167 0.000008489 -0.000010984 0.000010377 -0.000010105 -0.000001422 -0.000007350 0.000006118 0.000004101 0.000008494 -0.000013101 -0.000013088 0.000010617 0.000027401 -0.000002784 -0.000003544 -0.000014641 -0.000011485 -0.000000955 -0.000000381 -0.000006073 -0.000005632 -0.000002288 -0.000000891 -0.000000833 -0.000002294 -0.000000927 -0.000007268 -0.000003107 -0.000002930 0.000002440 -0.000000742 -0.000002518 -0.000008291 -0.000002235 0.000000410 0.000002099 0.000002464 -0.000003169 -0.000002615 0.000001552 0.000001899 0.000005380 -0.000004197 -0.000004764 -0.000001395 0.000003812 -0.000005856 0.000002405 312.1175999999998 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,8,7,5,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:31BrSO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s2;s2;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000269289 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H13BrO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.1175999999998 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,8,7,5,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:31BrSO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s2;s2;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16167.inp" -scrdir="/scratch/" chk=000269289-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269289 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 79 32 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 78.9183361 31.9720718 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 3 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 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| 0.000260 0.000061 0.070836 0.031013 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.337479e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1314.9982201609 215 491 215 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1175999999998 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,8,7,5,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:31BrSO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s2;s2;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.307968 0.000000 4.600334 1.636873 0.000000 3.854949 1.631725 2.841659 0.000000 2.002305 2.095685 2.930086 3.043721 0.000000 3.631545 2.054408 2.990671 2.990207 3.364540 0.000000 2.974141 2.906486 3.457185 3.335265 1.477399 4.620493 0.000000 5.072671 2.881093 3.368945 3.471999 4.641138 1.479944 5.743441 0.000000 4.182979 3.755748 3.690526 4.373281 2.488423 5.535093 1.424000 6.554323 0.000000 3.373300 3.546755 4.373519 3.292246 2.538880 5.260450 1.422192 6.306016 2.459413 0.000000 6.076356 3.634698 3.470231 4.476602 5.357965 2.519279 6.431992 1.422770 6.990448 7.180558 0.000000 5.733469 3.663719 4.362400 3.622190 5.510965 2.517615 6.473193 1.422918 7.414384 6.758481 2.455588 0.000000 5.335403 4.883242 4.740357 5.180561 3.788740 6.790302 2.455820 7.720969 1.409770 2.833597 8.153498 8.470111 0.000000 4.726006 4.723648 5.287094 4.309630 3.818863 6.567776 2.450732 7.511412 2.828047 1.408355 8.316149 7.904002 2.451037 0.000000 7.413230 4.814797 4.519478 5.392214 6.673036 3.811553 7.650742 2.456238 8.166096 8.315332 1.409633 2.829638 9.242127 9.373890 0.000000 7.135180 4.836131 5.234069 4.707386 6.795866 3.810481 7.684703 2.456420 8.530527 7.953539 2.829883 1.409543 9.521321 9.009961 2.451798 0.000000 5.558390 5.289662 5.446993 5.157126 4.308354 7.238761 2.832655 8.148625 2.446224 2.449362 8.757045 8.692339 1.414405 1.415691 9.802160 9.743560 0.000000 7.873346 5.319723 5.303597 5.492658 7.301185 4.316130 8.211363 2.836201 8.870779 8.663209 2.447547 2.447459 9.877685 9.692651 1.415406 1.415592 10.260522 0.000000 2.562473 2.522693 2.865104 3.840978 1.098922 3.471710 2.192795 4.730764 2.650502 3.487048 5.201767 5.816181 4.057466 4.642633 6.556825 7.053092 4.872191 7.373716 0.000000 3.598718 2.502033 3.089324 3.802511 3.291765 1.100089 4.679740 2.195153 5.435678 5.556603 2.728275 3.449874 6.781832 6.877173 4.121221 4.630007 7.409816 4.898405 3.060212 0.000000 3.142972 2.504442 3.815775 3.017662 3.452433 1.098340 4.694183 2.197355 5.811679 5.117386 3.456968 2.723580 7.035040 6.473641 4.635782 4.118964 7.321079 4.900566 3.779117 1.831079 0.000000 4.463947 3.891618 3.503037 4.852136 2.687357 5.477153 2.185764 6.473338 1.095744 3.451729 6.719186 7.496882 2.176572 3.923719 7.910675 8.579405 3.439987 8.766798 2.383651 5.185744 5.902673 0.000000 3.013492 3.525796 4.691593 2.977048 2.767440 4.973503 2.181365 6.019692 3.449614 1.094153 7.064178 6.303368 3.927662 2.177417 8.180421 7.533591 3.443076 8.390479 3.841652 5.406444 4.625279 4.353974 0.000000 5.977764 3.669193 3.205045 4.835170 5.110732 2.731689 6.215990 2.182299 6.610203 7.149527 1.095652 3.447447 7.819316 8.278167 2.177212 3.925379 8.579757 3.441624 4.740457 2.514479 3.780974 6.183466 7.166471 0.000000 5.343378 3.720854 4.760821 3.336079 5.391555 2.728236 6.292125 2.182159 7.384413 6.380019 3.447376 1.095877 8.395789 7.530185 3.925404 2.177669 8.463840 3.442065 5.870869 3.770208 2.501513 7.605045 5.774801 4.350871 0.000000 6.276103 5.698866 5.294390 6.106565 4.659884 7.583570 3.447240 8.458270 2.172827 3.928647 8.746163 9.277113 1.095065 3.444374 9.794777 10.270053 2.180879 10.511573 4.736295 7.491434 7.923554 2.503554 5.022682 8.323103 9.287352 0.000000 5.343635 5.455242 6.144042 4.755710 4.705636 7.228750 3.442416 8.116875 3.923043 2.170924 9.013736 8.343587 3.442693 1.095041 10.013792 9.415154 2.179758 10.200350 5.611792 7.645902 7.025165 5.018673 2.505690 9.076568 7.861101 4.348689 0.000000 8.235099 5.588969 5.023045 6.285770 7.368567 4.691334 8.320626 3.448081 8.687245 9.081670 2.174122 3.924818 9.743481 10.095761 1.095212 3.444022 10.403852 2.180090 7.129837 4.824353 5.590576 8.325024 9.038781 2.506750 5.020541 10.196859 10.786946 0.000000 7.787089 5.621767 6.131718 5.219917 7.565134 4.689567 8.376209 3.448157 9.288007 8.487778 3.925055 2.173914 10.209636 9.490329 3.444160 1.095199 10.306272 2.180522 7.925566 5.582865 4.819325 9.427125 7.979675 5.020502 2.507123 10.995522 9.784586 4.348764 0.000000 6.611818 6.312966 6.391445 6.074347 5.403848 8.290178 3.928268 9.146120 3.438317 3.440573 9.730465 9.638612 2.179316 2.180906 10.721570 10.637414 1.095618 11.147488 5.946981 8.484534 8.373562 4.344369 4.347033 9.564277 9.399663 2.512052 2.510525 11.299599 11.158219 0.000000 8.961411 6.351463 6.239242 6.440947 8.360342 5.411807 9.222379 3.931878 9.839655 9.643965 3.439573 3.439506 10.796347 10.619478 2.180493 2.180651 11.163760 1.095678 8.428813 5.975680 5.977854 9.730478 9.376527 4.346118 4.346690 11.396164 11.095987 2.510717 2.511302 12.012192 0.000000 C14H13BrO2S 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 0 312.1175999999998 AuxInfo=1/0/N:18,17,15,16,13,14,11,12,9,10,6,8,7,5,1,3,4,2/E:(3,4)(5,6)(7,8)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:31BrSO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s2;s2;s5;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13s14;s15s16;s5;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5159818 0.1630593 0.1409879 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= 9453 NPrTT= 47066 LenC2= 8254 LenP2D= 26149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 1.11D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 204 204 204 204 204 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1101.42797750560 -1100.26639691762 1.161580587980 -1101.23486012608 -0.968463208456 -1101.07552775978 0.159332366296 -1101.98421744472 -0.908689684944 -1101.92574383637 0.058473608351 -1102.00077750572 -0.075033669345 -1102.03809678428 -0.037319278557 -1102.03869957708 -0.000602792804 -1102.03894367236 -0.000244095280 -1102.03897144962 -0.000027777264 -1102.03897360492 -0.000002155300 -1102.03897389043 -0.000000285506 -1102.03897394619 -0.000000055760 -1102.03897395094 -0.000000004747 -1102.03897395143 -0.000000000494 -1102.03897395145 -0.000000000016 -1102.03897395149 -0.000000000040 -1102.03897395 18 1.088533550952e+03 -5.209623921395e+03 1.704053176330e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=274794769. IVT= 160219 IEndB= 160219 NGot= 402653184 MDV= 132897156 LenX= 132897156 LenY= 132850490 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652655 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=274643977. 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 94 vectors produced by pass 0 Test12= 1.04D-14 1.04D-09 XBig12= 1.03D+03 2.70D+01. AX will form 94 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.04D-14 1.04D-09 XBig12= 2.91D+02 4.48D+00. 93 vectors produced by pass 2 Test12= 1.04D-14 1.04D-09 XBig12= 1.08D+00 2.18D-01. 93 vectors produced by pass 3 Test12= 1.04D-14 1.04D-09 XBig12= 6.46D-04 2.45D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.04D-09 XBig12= 1.75D-07 4.06D-05. 9 vectors produced by pass 5 Test12= 1.04D-14 1.04D-09 XBig12= 1.98D-11 4.16D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.04D-09 XBig12= 2.48D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 461 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.087 11.810 177.658 -2.550 15.158 172.283 583.502 14.722 384.961 -5.188 64.119 437.012 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2006S 2018-02-28T14:57:40.000+01:00 -88.26138 -18.75810 -18.75601 -10.00042 -9.95658 -9.94106 -9.93512 -9.92636 -9.92266 -9.92149 -9.92034 -9.91990 -9.91984 -9.91981 -9.91877 -9.91718 -9.91715 -7.85438 -5.87481 -5.87189 -5.87109 -0.95009 -0.86550 -0.80514 -0.79382 -0.77313 -0.72830 -0.71164 -0.68999 -0.68692 -0.65997 -0.63324 -0.58446 -0.56252 -0.55930 -0.54020 -0.53340 -0.47840 -0.47342 -0.44379 -0.43922 -0.43538 -0.42735 -0.42324 -0.39967 -0.39527 -0.39007 -0.38779 -0.38547 -0.38399 -0.37419 -0.36421 -0.33972 -0.33230 -0.32562 -0.32012 -0.31480 -0.31089 -0.28545 -0.27010 -0.25675 -0.24742 -0.24280 -0.23841 -0.23015 -0.22835 -0.22664 -0.21276 -0.11491 -0.08729 -0.06350 -0.05040 -0.04763 -0.03933 -0.01564 -0.00487 0.02500 0.02725 0.03847 0.04850 0.08467 0.09124 0.09306 0.09455 0.10304 0.11982 0.12173 0.12606 0.12853 0.13282 0.13669 0.14909 0.15358 0.15739 0.16829 0.17000 0.19518 0.20762 0.21341 0.21959 0.22712 0.25269 0.25566 0.26050 0.26409 0.27318 0.27617 0.28944 0.29247 0.30157 0.31107 0.32531 0.33052 0.33406 0.34022 0.34367 0.34962 0.35161 0.35455 0.35714 0.36228 0.36576 0.37327 0.37623 0.38618 0.38724 0.39257 0.39382 0.39899 0.40560 0.40934 0.41703 0.42268 0.43140 0.44377 0.45355 0.46723 0.46751 0.47480 0.48847 0.49406 0.50530 0.52626 0.57028 0.57645 0.58470 0.59732 0.60619 0.61363 0.62234 0.63591 0.64875 0.65868 0.66180 0.67745 0.69960 0.70470 0.71504 0.73834 0.77229 0.77982 0.81533 0.81874 0.85352 0.86866 0.87647 0.90030 0.90428 0.90975 0.91469 0.93740 0.94693 0.95625 0.98427 0.99849 1.02166 1.03795 1.05980 1.09142 1.13372 1.14146 1.15367 1.17192 1.17514 1.20967 1.25563 1.28416 1.30763 1.32589 1.41196 1.47546 1.48537 1.50797 5.12308 5.12947 5.20854 6.89485 7.28365 22.27692 22.30406 22.50018 22.51009 22.53767 22.53975 22.58275 22.59633 22.64031 22.65141 22.66134 22.66668 22.75903 22.76153 41.42649 41.44249 191.49802 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 Br S 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 0.045526 0.938623 -0.555599 -0.540095 -0.837834 -0.767792 0.583637 0.524089 -0.379047 -0.278525 -0.340403 -0.348797 -0.212549 -0.219177 -0.217675 -0.216725 -0.225034 -0.225508 0.337533 0.267635 0.286184 0.238023 0.258795 0.240469 0.243337 0.234428 0.234235 0.231861 0.232301 0.234698 0.233384 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 Br S O O C C C C C C C C C C C C C C 0.045526 0.938623 -0.555599 -0.540095 -0.500301 -0.213972 0.583637 0.524089 -0.141024 -0.019730 -0.099934 -0.105460 0.021879 0.015058 0.014185 0.015576 0.009664 0.007876 0.00000 3.68382520e-02 7.03780934e-01 -5.39883956e-01 3.42087006e+02 1.18098175e+01 1.77658328e+02 -2.54991639e+00 1.51575903e+01 1.72282729e+02 -5.1593 -0.0013 -0.0003 0.0017 5.2762 6.3693 17.2853 19.9876 29.1269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5067 19.7173 29.0545 39.2369 45.6872 73.0708 81.4555 117.3550 144.1669 170.3664 179.5263 186.8679 214.5810 255.8734 314.8467 340.2080 364.3548 396.6943 400.4362 414.9041 454.8082 510.8045 540.0428 568.3010 577.9364 606.0875 615.4816 654.1540 688.8324 690.9616 770.2035 774.7511 806.0488 813.9210 825.9984 841.5567 844.6975 861.2461 925.3703 926.8210 938.7023 975.9401 977.5237 986.7649 988.9019 999.5603 999.9388 1026.6529 1027.4353 1059.6794 1079.9810 1089.9599 1115.5894 1167.6441 1175.4417 1176.3434 1185.8771 1193.4719 1195.9943 1236.4974 1250.0951 1330.3402 1331.1413 1387.6633 1389.8766 1425.5135 1438.4127 1443.3113 1478.2037 1484.3165 1583.3207 1587.5949 1604.8162 1609.8118 3067.5616 3117.2030 3130.5678 3132.2339 3136.5236 3140.0623 3146.1565 3152.2076 3157.2716 3162.8994 3164.4774 3170.7169 3175.3777 5.5790 5.7572 5.2055 4.9152 4.6055 7.5702 8.6686 9.5259 7.6427 7.9294 7.0828 7.1835 7.7050 6.1162 6.7301 2.0960 6.0929 2.8566 2.7651 6.2150 12.4075 4.1178 3.8787 5.7207 4.9498 6.1811 6.3045 5.7757 1.7021 1.6979 1.9603 1.9284 10.7088 4.4829 4.9479 1.2637 1.2662 2.0178 1.4537 1.4493 3.3657 1.3943 1.3974 5.9195 5.7897 1.3538 1.3483 2.1887 2.1784 1.2355 1.4237 1.4581 1.1867 1.1763 1.0863 1.0537 1.1879 1.1110 1.1169 2.8190 3.1531 1.2723 1.2755 8.0298 8.8078 1.1743 2.2381 2.2295 2.2173 2.3282 5.7595 5.8900 5.9329 5.9619 1.0572 1.0890 1.0850 1.0853 1.0882 1.0889 1.0927 1.0928 1.0972 1.1115 1.0969 1.1018 1.1004 0.0009 0.0013 0.0026 0.0045 0.0057 0.0238 0.0339 0.0773 0.0936 0.1356 0.1345 0.1478 0.2090 0.2359 0.3931 0.1429 0.4766 0.2649 0.2612 0.6304 1.5121 0.6330 0.6665 1.0886 0.9741 1.3378 1.4071 1.4562 0.4758 0.4776 0.6851 0.6820 4.0994 1.7497 1.9890 0.5273 0.5323 0.8818 0.7334 0.7335 1.7474 0.7824 0.7867 3.3960 3.3359 0.7969 0.7943 1.3592 1.3549 0.8174 0.9783 1.0206 0.8702 0.9449 0.8843 0.8591 0.9843 0.9324 0.9413 2.5394 2.9032 1.3267 1.3316 9.1101 10.0246 1.4060 2.7283 2.7364 2.8546 3.0222 8.5070 8.7468 9.0026 9.1031 5.8611 6.2344 6.2652 6.2737 6.3072 6.3260 6.3728 6.3975 6.4442 6.5513 6.4719 6.5262 6.5374 2.9131 0.8028 0.2992 0.8450 1.1994 2.3163 2.8497 1.5785 1.6348 1.4197 20.0961 7.8292 1.5098 0.8343 15.3846 0.5711 51.6312 0.4510 0.0813 6.8573 33.1602 28.6775 32.4598 1.1604 27.3414 12.2040 0.0014 44.2403 59.0530 51.3793 23.2803 11.5761 45.6495 17.4850 7.9883 1.0290 0.2392 14.6295 2.0490 1.5039 43.4720 0.5653 0.1321 2.6133 1.2343 0.0898 0.2321 5.5166 3.7776 20.3545 23.6030 15.4620 6.2390 23.1156 3.7072 0.0037 14.2717 1.5848 5.6393 25.5627 63.5261 3.4229 1.4837 0.6732 1.6902 3.9936 21.7700 13.8446 1.4209 4.6045 3.4478 0.5939 11.3047 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