Gaussian 09 GINC-KIMIK2031 CBGUSER 000291801 EM64L-G09RevD.01 10-Apr-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 380.15179999999975 0 1 AuxInfo=1/0/N:23,16,22,12,13,21,10,11,19,17,18,9,14,20,8,15,1,7,6,4,5,3,2/E:(4,5)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:40BrSOO1O1NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s2;;s8;s8;s9s10;s9s11;;s3s14;s9;s14;s7s14;s15;s1s17;s19s20;s3;s22;s10;s11;s12;s13;s6;s16;s16;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23872.inp" -scrdir="/scratch/" chk=000291801.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 000291801 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 79 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R39 R40 R41 1 2 2 2 2 3 3 6 6 7 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 16 16 16 17 17 18 19 19 20 21 22 22 22 23 23 23 20 4 5 6 8 15 22 7 28 18 10 11 12 13 16 12 24 13 25 26 27 15 17 18 19 29 30 31 20 32 33 21 34 21 35 23 36 37 38 39 40 1.9099 1.4498 1.4393 1.7526 1.7117 1.3703 1.4675 1.3549 1.029 1.3075 1.4005 1.4016 1.4063 1.4067 1.4912 1.3941 1.097 1.3937 1.0968 1.0883 1.089 1.4263 1.3977 1.4701 1.3997 1.1009 1.1013 1.0982 1.4004 1.095 1.1014 1.3996 1.0855 1.3931 1.0917 1.5149 1.1033 1.1036 1.0965 1.0998 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 15 2 2 7 6 2 2 10 12 12 13 8 8 12 8 8 13 9 9 10 9 9 11 15 15 17 3 3 14 9 9 9 29 29 30 14 14 20 7 7 14 15 15 21 1 1 17 19 19 20 3 3 3 23 23 36 22 22 22 38 38 39 2 2 2 2 2 2 3 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 6 8 6 8 8 22 7 28 28 18 10 11 11 13 16 16 12 24 24 13 25 25 10 26 26 11 27 27 17 18 18 14 19 19 29 30 31 30 31 31 20 32 32 14 33 33 21 34 34 17 21 21 20 35 35 23 36 37 36 37 37 38 39 40 39 40 40 119.3395 101.1023 110.7501 108.286 110.9443 104.9768 118.4616 113.9085 122.7696 122.3797 121.2298 120.0632 120.1373 119.7989 119.5674 120.6735 119.7591 120.2642 119.9385 119.7968 120.2048 120.0295 119.7657 120.0618 120.1067 119.8315 120.102 120.0107 119.8872 118.1546 119.1745 122.6695 113.516 125.0019 121.4818 111.3589 111.231 113.1713 106.8265 106.9609 106.9461 119.9325 119.4317 120.6358 118.8889 126.2031 114.9055 119.2912 121.4631 119.2457 118.9929 119.3406 121.6665 119.4729 119.603 120.9241 102.8766 108.3058 108.2917 112.9886 112.8929 110.9784 111.3378 111.2931 111.4895 107.9159 108.0016 106.5899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 8 8 4 4 5 5 6 6 22 22 15 15 15 2 28 6 6 2 2 11 11 2 2 10 10 13 13 16 16 12 12 16 16 12 12 12 13 13 13 8 8 24 24 8 8 25 25 17 17 18 18 15 15 18 18 15 15 17 17 3 3 14 14 14 14 32 32 15 15 34 34 1 1 17 17 3 3 3 36 36 36 37 37 37 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 6 6 6 6 6 6 8 8 8 8 8 8 15 15 22 22 22 7 7 18 18 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 7 28 7 28 7 28 10 11 10 11 10 11 14 19 23 36 37 18 18 14 33 12 24 12 24 13 25 13 25 10 26 10 26 11 27 11 27 29 30 31 29 30 31 9 26 9 26 9 27 9 27 3 19 3 19 20 32 20 32 7 33 7 33 21 34 21 34 1 21 1 21 20 35 20 35 19 35 19 35 38 39 40 38 39 40 38 39 40 164.2489 -26.63 -69.5423 99.5788 49.0197 -141.8593 -8.2357 172.0354 -143.1503 37.1209 100.0956 -79.6332 -179.3239 0.8588 179.3785 -60.7797 59.653 173.7806 4.6118 177.5763 -3.0309 -179.716 0.5485 0.0138 -179.7217 179.5041 -0.4349 -0.2255 179.8356 -0.3157 179.7913 179.6385 -0.2546 0.1048 179.9616 -179.8497 0.007 121.0667 -119.8957 0.5295 -58.9792 60.0584 -179.5164 0.2569 -179.8498 179.9928 -0.1139 0.1652 -179.6916 -179.8957 0.2474 -179.57 0.2545 0.0097 179.8343 -0.2006 179.812 -179.7648 0.2479 163.8623 -15.5975 -16.5779 163.9623 179.7063 -0.3999 -0.0974 179.7965 179.9941 -0.0055 -0.0187 179.9817 -0.1137 179.9245 179.99 0.0283 -179.8322 0.1291 0.1675 -179.8713 -178.5419 -58.0971 60.7696 64.9088 -174.6464 -55.7797 -62.054 58.3908 177.2575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 240 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 40 40 40 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= 15400 NPrTT= 77154 LenC2= 12894 LenP2D= 39481. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 273 RedAO= T EigKep= 5.20D-04 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00553 0.00620 0.00790 0.00817 0.00911 0.01554 0.01701 0.01717 0.01851 0.01890 0.01898 0.01987 0.02026 0.02074 0.02086 0.02091 0.02098 0.02099 0.02102 0.02114 0.02125 0.02128 0.02130 0.02135 0.02149 0.02198 0.02692 0.03917 0.05465 0.05693 0.05801 0.06024 0.07183 0.07303 0.09284 0.10561 0.11234 0.11650 0.12661 0.13086 0.13506 0.15759 0.15947 0.15951 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16015 0.16034 0.16339 0.17904 0.18410 0.21392 0.22001 0.22047 0.22183 0.22363 0.23022 0.23372 0.24005 0.24274 0.24498 0.24982 0.24995 0.25009 0.25159 0.25528 0.25773 0.26266 0.29269 0.30978 0.33290 0.33324 0.33395 0.33546 0.33571 0.33617 0.33735 0.33844 0.33949 0.34014 0.34048 0.34106 0.34243 0.34633 0.34929 0.35021 0.35352 0.35715 0.37008 0.40044 0.41204 0.41794 0.41845 0.43791 0.44314 0.44978 0.45159 0.45576 0.45847 0.46167 0.46384 0.47881 0.50811 0.54536 0.60420 0.66068 0.96692 RFO step: Lambda=-6.22966840D-08. 1 2 0.00164221 0.00000080 0.00000046 0.00000033 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 R39 R40 R41 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 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 3.71613 3.07421 3.07188 3.67153 3.53987 2.64725 2.79481 2.57583 1.97751 2.49858 2.65021 2.65338 2.68288 2.68629 2.86776 2.67017 2.06835 2.66581 2.06804 2.07045 2.07145 2.70653 2.68557 2.76719 2.67501 2.08969 2.08982 2.08395 2.64982 2.06555 2.08405 2.66863 2.06539 2.66601 2.06630 2.88329 2.09578 2.09561 2.08813 2.08471 2.08484 2.12945 1.76654 1.92888 1.94673 1.89521 1.75904 2.06534 1.96649 1.85185 2.09478 2.10258 2.06050 2.06087 2.16153 2.07364 2.11055 2.09898 2.05017 2.10674 2.12616 2.04984 2.10341 2.12982 2.11517 2.08674 2.08127 2.11599 2.08587 2.08132 2.07271 2.09118 2.11928 2.02066 2.16235 2.10017 1.93961 1.93849 1.94955 1.86815 1.88258 1.88215 2.09500 2.06007 2.12811 2.10217 2.13773 2.04299 2.09889 2.11217 2.07212 2.08317 2.07973 2.12028 2.07930 2.09694 2.10694 1.86470 1.90609 1.90530 1.94380 1.94370 1.89950 1.91839 1.93287 1.93336 1.89226 1.89211 1.89380 -3.02677 -0.70141 -0.73623 1.58913 1.27246 -2.68536 -0.41099 2.70599 -2.78982 0.32716 1.44640 -1.71980 -3.13446 0.00431 3.13594 -1.04283 1.03207 2.67387 0.47380 3.06738 -0.04734 3.12004 -0.00537 0.00459 -3.12082 -3.12114 0.00468 -0.00569 3.12013 -0.00765 3.13322 3.13865 -0.00366 0.00650 -3.13720 -3.13977 -0.00028 2.10428 -2.10118 0.00089 -1.03253 1.04519 -3.13593 0.00230 -3.13858 3.12752 -0.01335 -0.00007 -3.13956 -3.12563 0.01807 -3.14006 0.00425 0.00525 -3.13363 -0.00466 3.13577 3.13315 -0.00960 3.10690 -0.06014 -0.03088 3.08527 -3.14015 0.00075 -0.00150 3.13940 3.14148 0.00237 0.00110 -3.13801 -0.00088 -3.14117 3.14139 0.00110 -3.13866 0.00162 0.00045 3.14074 3.14154 -1.05119 1.05096 1.06138 -3.13135 -1.02920 -1.06250 1.02795 3.13010 0.00000 -0.00004 0.00011 -0.00001 -0.00009 -0.00002 0.00002 0.00006 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00008 -0.00054 0.00002 -0.00005 0.00002 -0.00004 -0.00007 0.00001 -0.00008 0.00000 -0.00001 0.00008 0.00006 0.00015 -0.00005 0.00000 -0.00012 -0.00007 -0.00062 -0.00062 -0.00057 -0.00055 -0.00055 -0.00050 0.00002 -0.00007 0.00009 0.00000 0.00009 0.00004 0.00001 -0.00004 -0.00015 -0.00005 -0.00003 0.00007 0.00007 0.00004 -0.00005 -0.00009 -0.00015 0.00029 -0.00002 0.00042 0.00010 0.00019 0.00000 0.00008 -0.00001 -0.00004 0.00002 0.00000 0.00004 0.00006 -0.00004 -0.00002 -0.00004 -0.00006 -0.00002 -0.00004 -0.00030 -0.00029 -0.00026 -0.00023 -0.00022 -0.00019 -0.00025 -0.00024 -0.00021 -0.00002 -0.00007 0.00018 0.00031 -0.00029 -0.00009 0.00011 0.00008 -0.00002 -0.00009 0.00007 0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00006 0.00012 0.00001 0.00002 0.00000 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00009 0.00023 -0.00006 0.00007 0.00002 -0.00018 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0.00007 -0.00002 -0.00006 0.00054 0.00081 0.00067 0.00094 0.00008 0.00012 0.00002 0.00006 0.00000 -0.00006 0.00003 -0.00003 0.00002 0.00002 -0.00002 -0.00002 -0.00006 -0.00006 0.00000 0.00000 -0.00043 -0.00041 -0.00039 -0.00038 -0.00036 -0.00034 -0.00037 -0.00035 -0.00033 3.71611 3.07414 3.07206 3.67183 3.53959 2.64716 2.79492 2.57591 1.97749 2.49848 2.65028 2.65341 2.68288 2.68630 2.86775 2.67013 2.06836 2.66578 2.06805 2.07046 2.07146 2.70655 2.68551 2.76731 2.67502 2.08971 2.08982 2.08396 2.64986 2.06555 2.08403 2.66862 2.06541 2.66603 2.06631 2.88327 2.09578 2.09561 2.08814 2.08471 2.08485 2.12935 1.76677 1.92882 1.94680 1.89523 1.75886 2.06530 1.96627 1.85196 2.09469 2.10275 2.06044 2.06106 2.16140 2.07360 2.11058 2.09900 2.05023 2.10664 2.12620 2.04992 2.10339 2.12976 2.11520 2.08673 2.08126 2.11599 2.08588 2.08131 2.07275 2.09118 2.11925 2.02072 2.16235 2.10011 1.93958 1.93852 1.94955 1.86815 1.88255 1.88217 2.09503 2.06009 2.12806 2.10216 2.13780 2.04294 2.09893 2.11219 2.07207 2.08315 2.07982 2.12021 2.07933 2.09690 2.10696 1.86472 1.90603 1.90534 1.94381 1.94371 1.89948 1.91838 1.93289 1.93331 1.89227 1.89211 1.89383 -3.02765 -0.70249 -0.73702 1.58814 1.27163 -2.68640 -0.41020 2.70670 -2.78888 0.32802 1.44735 -1.71894 -3.13436 0.00435 3.13637 -1.04240 1.03247 2.67423 0.47430 3.06739 -0.04762 3.11994 -0.00552 0.00457 -3.12089 -3.12106 0.00476 -0.00571 3.12011 -0.00764 3.13329 3.13876 -0.00351 0.00645 -3.13721 -3.13991 -0.00038 2.10344 -2.10202 0.00010 -1.03329 1.04444 -3.13662 0.00232 -3.13861 3.12758 -0.01334 -0.00001 -3.13955 -3.12558 0.01807 -3.14019 0.00417 0.00524 -3.13358 -0.00456 3.13584 3.13313 -0.00966 3.10743 -0.05934 -0.03021 3.08620 -3.14007 0.00087 -0.00149 3.13946 3.14148 0.00230 0.00113 -3.13805 -0.00085 -3.14115 3.14137 0.00108 -3.13873 0.00156 0.00045 3.14074 3.14111 -1.05160 1.05056 1.06100 -3.13170 -1.02954 -1.06288 1.02760 3.12977 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000014 0.006517 0.001642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.308084e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 2 3 3 6 6 7 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 16 16 16 17 17 18 19 19 20 21 22 22 22 23 23 23 20 4 5 6 8 15 22 7 28 18 10 11 12 13 16 12 24 13 25 26 27 15 17 18 19 29 30 31 20 32 33 21 34 21 35 23 36 37 38 39 40 1.9665 1.6268 1.6256 1.9429 1.8732 1.4009 1.4789 1.3631 1.0465 1.3222 1.4024 1.4041 1.4197 1.4215 1.5176 1.413 1.0945 1.4107 1.0944 1.0956 1.0962 1.4322 1.4211 1.4643 1.4156 1.1058 1.1059 1.1028 1.4022 1.093 1.1028 1.4122 1.093 1.4108 1.0934 1.5258 1.109 1.109 1.105 1.1032 1.1033 -DE/DX = 0.0|-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 = 0.0001|-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 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 4 4 4 5 5 6 15 2 2 7 6 2 2 10 12 12 13 8 8 12 8 8 13 9 9 10 9 9 11 15 15 17 3 3 14 9 9 9 29 29 30 14 14 20 7 7 14 15 15 21 1 1 17 19 19 20 3 3 3 23 23 36 22 22 22 38 38 39 2 2 2 2 2 2 3 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 6 8 6 8 8 22 7 28 28 18 10 11 11 13 16 16 12 24 24 13 25 25 10 26 26 11 27 27 17 18 18 14 19 19 29 30 31 30 31 31 20 32 32 14 33 33 21 34 34 17 21 21 20 35 35 23 36 37 36 37 37 38 39 40 39 40 40 122.0082 101.2153 110.5167 111.5393 108.5876 100.7854 118.3353 112.6715 106.1029 120.0222 120.4691 118.058 118.0793 123.8464 118.8108 120.9257 120.263 117.4659 120.7075 121.8199 117.4471 120.5165 122.0299 121.1903 119.5615 119.2482 121.2375 119.5116 119.2508 118.7576 119.816 121.426 115.7751 123.8938 120.3309 111.1313 111.0671 111.701 107.0372 107.8641 107.839 120.0346 118.0334 121.9319 120.4453 122.4831 117.0547 120.2578 121.0184 118.7237 119.3566 119.16 121.4832 119.1353 120.1458 120.7188 106.8396 109.2112 109.1657 111.3714 111.366 108.8331 109.9158 110.7452 110.7734 108.4184 108.41 108.5066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 8 8 4 4 5 5 6 6 22 22 15 15 15 2 28 6 6 2 2 11 11 2 2 10 10 13 13 16 16 12 12 16 16 12 12 12 13 13 13 8 8 24 24 8 8 25 25 17 17 18 18 15 15 18 18 15 15 17 17 3 3 14 14 14 14 32 32 15 15 34 34 1 1 17 17 3 3 3 36 36 36 37 37 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 6 6 6 6 6 6 8 8 8 8 8 8 15 15 22 22 22 7 7 18 18 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 7 28 7 28 7 28 10 11 10 11 10 11 14 19 23 36 37 18 18 14 33 12 24 12 24 13 25 13 25 10 26 10 26 11 27 11 27 29 30 31 29 30 31 9 26 9 26 9 27 9 27 3 19 3 19 20 32 20 32 7 33 7 33 21 34 21 34 1 21 1 21 20 35 20 35 19 35 19 35 38 39 40 38 39 40 38 39 -173.4212 -40.1879 -42.1829 91.0504 72.9068 -153.8599 -23.548 155.0421 -159.8451 18.745 82.8728 -98.5371 -179.5914 0.2469 179.676 -59.7495 59.1333 153.2016 27.1468 175.7482 -2.7126 178.7653 -0.3077 0.2631 -178.81 -178.828 0.2681 -0.3261 178.77 -0.4385 179.5203 179.8313 -0.2099 0.3725 -179.7483 -179.8954 -0.0163 120.5665 -120.3886 0.0508 -59.1598 59.8851 -179.6755 0.1317 -179.8273 179.1938 -0.7652 -0.0038 -179.8833 -179.0853 1.0353 -179.912 0.2436 0.301 -179.5435 -0.2671 179.6662 179.5164 -0.5503 178.012 -3.4459 -1.7692 176.7728 -179.9173 0.043 -0.0861 179.8742 179.9935 0.1356 0.0629 -179.795 -0.0502 -179.9758 179.9886 0.063 -179.8321 0.093 0.026 179.9511 179.997 -60.2289 60.2154 60.8128 -179.4131 -58.9688 -60.877 58.8971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 380.15179999999975 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S 1.21179 0.78982 1.33899 1.04196 1.29383 0.51302 0.25953 0.49363 0.03171 0.01226 0.02094 0.74091 1.22757 0.97500 1.00604 1.15726 0.37106 1.79831 1.80032 1.80079 0.20861 0.20738 0.20786 0.72753 0.75905 0.75894 0.39176 0.31127 0.39651 1.13228 0.85938 0.94138 0.89929 1.08604 1.10015 1.26716 0.26847 0.28176 0.43605 1.13251 0.85906 0.95574 1.02033 1.11447 1.05819 1.24494 0.37811 0.34849 0.46293 1.13254 0.85903 0.96020 1.01629 1.19161 1.16846 1.05087 0.42595 0.38784 0.31011 1.15923 0.83111 0.81357 0.83399 0.95724 0.95234 1.16978 0.21422 0.28298 0.43656 1.15976 0.83028 0.89090 0.72580 0.92127 1.11576 0.87031 -0.04101 0.22353 0.21648 1.17417 0.81392 0.74835 0.52853 0.91647 0.90364 0.87439 0.15045 0.01523 -0.00534 1.17443 0.81399 0.76633 0.36321 0.83745 0.88042 0.85926 -0.04476 -0.09581 -0.04049 1.17438 0.81399 0.75577 0.53969 0.84303 0.91922 0.85472 0.13490 0.18992 0.01338 1.17439 0.81397 0.75951 0.51723 0.85737 0.87054 0.88605 0.18700 -0.00521 0.12395 1.17436 0.81403 0.75305 0.54151 0.86755 0.88472 0.87831 0.21583 0.09492 0.18697 1.17434 0.81402 0.75136 0.55287 0.85714 0.90703 0.87097 0.13570 0.20738 0.08104 1.17430 0.81388 0.75523 0.42990 0.90051 0.89695 0.83186 -0.14919 -0.06526 0.15189 1.17438 0.81386 0.77399 0.29912 0.95292 0.78852 0.82054 -0.06418 0.03601 0.16337 1.17415 0.81430 0.72394 0.72886 0.93378 0.92042 0.90021 0.23716 0.20868 0.17526 1.17433 0.81390 0.75251 0.54357 0.95266 0.88132 0.79897 0.17061 0.03491 0.14555 1.17428 0.81415 0.75715 0.51641 0.85561 0.93986 0.83014 0.04519 0.21982 0.20290 1.17427 0.81413 0.74774 0.50399 0.93537 0.89483 0.83155 0.17160 0.06561 0.21897 1.17441 0.81399 0.74174 0.67733 0.93778 0.79307 0.84257 0.05296 0.01473 0.21079 1.17435 0.81404 0.75325 0.51998 0.91810 0.89914 0.81178 0.02215 0.07856 0.19468 1.17441 0.81417 0.75089 0.60776 0.71706 0.90809 0.96352 0.06070 0.09021 0.15994 1.17419 0.81431 0.72615 0.68538 0.93213 0.87759 0.92197 0.21968 0.13919 0.20528 0.50787 0.20913 0.50867 0.20648 0.51763 0.23095 0.51620 0.23208 0.47945 0.18229 0.50825 0.25135 0.50792 0.24823 0.51280 0.25633 0.50997 0.21086 0.50879 0.23915 0.51885 0.22559 0.51393 0.23870 0.51638 0.26898 0.51608 0.26766 0.51093 0.27456 0.50921 0.25366 0.51020 0.25743 3.5652 1.3671 4.4188 5.8400 -126.9406 -141.3856 -162.2222 23.2903 -22.4516 -2.0973 16.5755 2.1305 -18.7061 23.2903 -22.4516 -2.0973 203.3385 -12.4466 -137.5153 49.6467 0.4468 42.9398 28.1778 -23.1239 -53.6562 -1.6064 -8407.6694 -3304.7195 -2400.7961 -211.0830 -530.9919 -405.4440 879.4084 -394.7408 919.0461 -2029.7523 -1908.6618 -941.5663 308.3119 -173.6888 -125.7475 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 0 0 380.15179999999975 AuxInfo=1/0/N:23,16,22,12,13,21,10,11,19,17,18,9,14,20,8,15,1,7,6,4,5,3,2/E:(4,5)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:40BrSOO1O1NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s2;;s8;s8;s9s10;s9s11;;s3s14;s9;s14;s7s14;s15;s1s17;s19s20;s3;s22;s10;s11;s12;s13;s6;s16;s16;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.488574 0.000000 6.177373 6.655963 0.000000 9.068590 1.626800 7.512176 0.000000 7.088226 1.625567 6.819885 2.844697 0.000000 6.863211 1.942888 4.920989 2.766004 2.955731 0.000000 5.558393 2.770260 4.091321 3.983768 3.231802 1.363073 0.000000 7.105391 1.873219 7.473045 2.879496 2.844760 2.940387 3.399000 0.000000 7.460548 4.668267 9.313227 5.449542 5.405807 5.399259 5.536716 2.795230 0.000000 8.076507 2.819065 8.192438 3.166178 4.098127 3.602442 4.278837 1.402432 2.467779 0.000000 6.203128 2.820728 7.713353 4.112810 3.100010 3.778359 3.755382 1.404109 2.467919 2.476261 0.000000 8.220065 4.130866 9.087087 4.556315 5.225419 4.819844 5.274517 2.406512 1.419716 1.412992 2.837536 0.000000 6.413224 4.129936 8.660535 5.248596 4.493462 4.948668 4.862303 2.405728 1.421523 2.836793 1.410684 2.445711 0.000000 4.259156 5.131823 2.399711 6.360341 5.185344 3.677516 2.419627 5.595191 7.227592 6.470657 5.561907 7.229859 6.437340 0.000000 4.778841 6.416925 1.400866 7.526644 6.442018 4.837027 3.711726 6.992000 8.604110 7.813946 6.993944 8.578084 7.845524 1.432233 0.000000 8.055585 6.185783 10.487833 6.920423 6.871311 6.842933 6.895127 4.312765 1.517555 3.859525 3.853429 2.555987 2.549130 8.371673 9.703272 0.000000 2.921811 5.310399 3.703108 6.748458 5.187310 4.236443 2.876439 5.405849 6.650633 6.370160 5.025210 6.925185 5.726696 1.421142 2.455489 7.671165 0.000000 5.431811 3.987686 2.769499 5.038417 4.306924 2.331071 1.322190 4.709776 6.706837 5.508992 5.008155 6.459625 6.040972 1.464335 2.506224 7.991713 2.516745 0.000000 4.248444 7.578863 2.485534 8.796884 7.464341 6.113207 4.888628 7.996400 9.347018 8.857470 7.798882 9.491091 8.522128 2.470371 1.415554 10.321457 2.830905 3.805000 0.000000 1.966492 6.660968 4.211133 8.131650 6.408037 5.637792 4.277314 6.652412 7.592804 7.611769 6.099310 8.029505 6.630562 2.445551 2.812357 8.447935 1.402223 3.794787 2.434044 0.000000 2.925919 7.690175 3.759690 9.069206 7.455749 6.454994 5.122502 7.856026 8.902248 8.774910 7.418657 9.253094 7.993404 2.850454 2.452062 9.757192 2.454148 4.314665 1.412177 1.410794 0.000000 7.058655 8.096336 1.478947 8.881220 8.221948 6.351818 5.568717 8.948999 10.749811 9.641021 9.182632 10.522484 10.106899 3.760939 2.473135 11.886806 4.927885 4.247302 2.894990 5.129938 4.306978 0.000000 8.468631 8.410956 2.413022 8.934956 8.662666 6.634670 6.136310 9.441395 11.418366 10.029184 9.875445 11.013908 10.873260 4.800720 3.733736 12.620116 6.114346 4.871606 4.390957 6.512856 5.797363 1.525774 0.000000 8.876795 2.930281 8.263496 2.721901 4.422512 3.569585 4.523595 2.175434 3.467879 1.094526 3.459212 2.196674 3.930998 6.801626 8.068019 4.750869 6.915339 5.673840 9.216343 8.220821 9.290063 9.675256 9.898127 0.000000 5.643078 2.928878 7.407974 4.412812 2.630527 3.872442 3.613786 2.174783 3.469370 3.457438 1.094361 3.931499 2.196634 5.200831 6.614800 4.744297 4.572507 4.787702 7.346550 5.583331 6.909628 8.856032 9.620681 4.346152 0.000000 9.118974 4.989100 9.790694 5.152606 6.200201 5.569373 6.119929 3.402373 2.179643 2.170201 3.933165 1.095637 3.439673 8.053869 9.352871 2.762281 7.815170 7.245791 10.283652 8.908559 10.089595 11.193769 11.613497 2.525566 5.027078 0.000000 6.011599 4.989195 9.076395 6.215587 5.081413 5.766804 5.479312 3.402503 2.181162 3.932957 2.168593 3.439545 1.096164 6.752564 8.128346 2.749544 5.840379 6.571911 8.643079 6.548943 7.947185 10.489757 11.374378 5.027138 2.526934 4.346350 0.000000 7.635993 2.449023 4.809907 2.757922 3.370672 1.046452 2.092935 3.793932 6.337540 4.340900 4.732424 5.636626 5.937318 4.064086 5.010267 7.791299 4.875189 2.611663 6.371970 6.251299 6.906787 6.149309 6.206459 4.085273 4.784625 6.302537 6.775807 0.000000 8.460619 6.658983 11.268768 7.399871 7.157722 7.538770 7.582857 4.821938 2.176181 4.508643 4.202090 3.290174 2.864192 9.075364 10.434786 1.105818 8.291809 8.724374 11.013987 9.019995 10.373195 12.683545 13.450159 5.423518 4.974900 3.533568 2.797211 8.485738 0.000000 7.437500 6.665078 10.270612 7.554832 7.293185 7.085682 6.944878 4.819390 2.175426 4.505656 4.203470 3.288497 2.868047 8.129439 9.400194 1.105886 7.327073 7.927483 9.893017 7.959786 9.242239 11.621208 12.447996 5.424766 4.983287 3.533262 2.804925 8.076685 1.778320 0.000000 8.963460 6.676942 11.016807 7.199174 7.544560 7.276891 7.465850 4.834043 2.180988 4.072828 4.647839 2.661974 3.471609 9.019029 10.321918 1.102779 8.428360 8.547360 10.997171 9.249775 10.512854 12.400611 13.050000 4.776904 5.625209 2.406070 3.821632 8.165894 1.785252 1.785023 0.000000 3.047596 4.586776 4.560182 6.107514 4.467565 3.816454 2.532504 4.470531 5.639456 5.485033 3.968883 5.987987 4.656004 2.162063 3.437294 6.685465 1.093043 2.713360 3.923768 2.186844 3.452957 5.881674 6.962542 6.129429 3.521492 6.925387 4.769736 4.620211 7.262860 6.396904 7.483141 0.000000 6.401196 4.431731 2.360565 5.178318 4.878251 2.617563 2.128525 5.375055 7.493950 6.037594 5.874932 7.078858 6.939794 2.197627 2.691536 8.802370 3.484387 1.102830 4.103343 4.641988 4.907193 3.747574 4.068912 6.011914 5.719389 7.777127 7.550389 2.468801 9.576181 8.783859 9.271559 3.802274 0.000000 5.087103 8.554377 2.769220 9.705593 8.441143 7.023091 5.859326 9.041526 10.409270 9.874640 8.882363 10.523220 9.607865 3.467322 2.189263 11.368238 3.923697 4.692795 1.092957 3.418544 2.161555 2.577603 4.093880 10.185812 8.429640 11.287942 9.727950 7.182937 12.077667 10.917359 12.021807 5.016634 4.805424 0.000000 3.028947 8.718492 4.656270 10.128027 8.419266 7.534310 6.193787 8.812620 9.688922 9.734145 8.279757 10.133264 8.762006 3.943887 3.443077 10.444747 3.443934 5.408100 2.177333 2.182193 1.093439 4.958136 6.481766 10.293210 7.743035 10.965315 8.611208 7.998566 11.024148 9.853449 11.223520 4.358653 5.982139 2.486599 0.000000 6.992979 8.697732 2.120536 9.526991 8.909993 6.898315 6.053989 9.362924 10.930093 9.979723 9.545249 10.747833 10.348278 4.094709 2.758619 11.966952 5.114840 4.748913 2.839432 5.137742 4.185330 1.109038 2.188886 10.048658 9.276609 11.372373 10.691704 6.796873 12.801443 11.613993 12.453462 6.110386 4.351284 2.335533 4.706291 0.000000 6.984668 8.513520 2.119891 9.378511 8.431389 6.899570 6.031834 9.425708 11.271416 10.237841 9.553026 11.132612 10.511702 4.087076 2.753529 12.419541 5.106766 4.739086 2.833575 5.129071 4.177469 1.108951 2.188752 10.333504 9.107864 11.871576 10.817749 6.712859 13.155272 12.142545 13.006173 6.103144 4.365568 2.332397 4.699035 1.803821 0.000000 9.222159 9.509512 3.384676 10.011229 9.731547 7.738630 7.230422 10.544064 12.490585 11.123612 10.961791 12.094401 11.945011 5.783047 4.603006 13.669323 7.039608 5.954379 5.021995 7.297301 6.429736 2.167396 1.104991 10.982593 10.690966 12.678769 12.423304 7.294006 14.507633 13.466290 14.093859 7.940314 5.172656 4.505450 6.980798 2.533495 2.533782 0.000000 8.721102 8.008184 2.667719 8.453047 8.169678 6.347877 5.960146 9.218812 11.393255 9.866695 9.702079 10.948961 10.800077 4.894232 4.001142 12.674461 6.244465 4.770655 4.811579 6.768592 6.176724 2.176562 1.103182 9.697674 9.398973 11.584387 11.332544 5.804157 13.459738 12.585645 13.125106 7.013893 3.903738 4.639673 6.924535 3.106017 2.532799 1.791178 0.000000 8.727923 8.201475 2.668059 8.615262 8.658544 6.345619 5.981725 9.154302 11.057546 9.599721 9.693863 10.559613 10.641687 4.900336 4.004661 12.234012 6.250929 4.779740 4.815398 6.775287 6.182393 2.176969 1.103250 9.394846 9.560866 11.075234 11.212712 5.899385 13.116112 12.079803 12.581056 7.019928 3.887050 4.641857 6.929964 2.533838 3.106199 1.791138 1.790758 0.000000 0.1933561 0.1036721 0.0742987 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= 260 260 261 263 263 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15400 NPrTT= 77154 LenC2= 12483 LenP2D= 37714. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 273 RedAO= T EigKep= 5.74D-04 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1364.23599247211 -1364.05557001430 0.180422457813 -1364.66116204785 -0.605592033550 -1364.65840405400 0.002757993851 -1364.80493019970 -0.146526145696 -1364.91658922966 -0.111659029963 -1364.91833964085 -0.001750411190 -1364.92017925391 -0.001839613057 -1364.92029693205 -0.000117678138 -1364.92030698925 -0.000010057202 -1364.92030992597 -0.000002936719 -1364.92031003814 -0.000000112173 -1364.92031005731 -0.000000019169 -1364.92031006030 -0.000000002986 -1364.92031006065 -0.000000000351 -1364.92031006068 -0.000000000033 -1364.92031006064 0.000000000043 -1364.92031006 17 1.352463049382e+03 -7.167374519950e+03 2.463521963395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=709966869. IVT= 245493 IEndB= 245493 NGot= 939524096 MDV= 239842503 LenX= 239842503 LenY= 239767533 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= 37401 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.40266139e+00 5.37850335e-01 1.73850515e+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 39 40 35 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005938353 -0.018752587 0.008638022 0.050932621 0.009323322 0.096361413 0.002940918 0.011051988 -0.005473298 -0.121926464 0.135202093 -0.016900508 0.046148809 -0.111402540 -0.152595311 0.034503170 0.008500541 0.018783542 0.001700794 -0.001931660 0.001435859 -0.011959083 -0.037728446 0.051998400 -0.003190448 -0.001791970 0.005528627 -0.006983748 0.019502331 -0.005417662 0.013883497 -0.005993063 -0.012297897 -0.000284919 -0.002163310 0.000836529 0.000155462 -0.000439783 -0.000974968 0.000474497 0.006692534 -0.003287205 -0.011417552 -0.003804875 0.002031736 -0.003331076 -0.007883245 0.010984703 -0.009050829 -0.010219786 0.002572662 0.011050198 -0.003475048 0.004685277 0.003731992 0.002560756 -0.000510864 -0.003559442 0.005697831 -0.004162684 0.010515302 -0.006016665 0.004647615 -0.009130448 0.002982416 -0.003165417 0.005017098 0.007648247 -0.003633771 0.001487026 -0.000146954 -0.001491235 -0.001486907 0.001378654 -0.000316785 -0.003236049 0.000912716 0.002670466 0.002089999 -0.003695510 0.000571896 -0.008797777 0.001571722 -0.002826749 -0.000230004 -0.003523829 -0.001109046 0.002992269 -0.001115616 0.001599581 -0.002488259 0.002727061 0.000619283 0.000908984 0.001827085 -0.000202128 -0.005073879 0.001622108 -0.003248701 0.004817417 0.001363000 0.000101067 0.000425186 -0.001359897 0.000902238 0.004943094 0.000890988 0.001469403 0.004775579 0.000107602 -0.000211642 0.005396948 0.002375787 -0.000318896 0.000213948 -0.003094805 -0.002384299 -0.001019574 0.000600806 0.004090746 0.152595311 0.027717497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1364.99843426788 -1364.99846339606 -0.000029128175 -1364.99845421614 0.000009179918 -1364.99846369193 -0.000009475794 -1364.99846406795 -0.000000376012 -1364.99846409325 -0.000000025305 -1364.99846410341 -0.000000010157 -1364.99846410398 -0.000000000567 -1364.99846410411 -0.000000000137 -1364.99846410410 0.000000000016 -1364.99846410 10 1.350436663366e+03 -6.992462517006e+03 2.377753205082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=709966869. IVT= 245493 IEndB= 245493 NGot= 939524096 MDV= 239842503 LenX= 239842503 LenY= 239767533 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= 37401 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.297902 -18.807671 -18.771672 -18.769891 -14.067554 -14.052081 -9.983271 -9.972203 -9.962890 -9.961965 -9.950163 -9.942025 -9.937096 -9.936045 -9.935310 -9.929572 -9.928655 -9.927572 -9.925816 -9.922549 -9.907904 -9.906391 -7.889464 -5.909387 -5.907530 -5.906558 -0.984073 -0.980514 -0.936998 -0.884742 -0.809901 -0.807740 -0.767871 -0.747702 -0.733913 -0.717002 -0.702704 -0.697196 -0.666626 -0.661735 -0.614993 -0.601779 -0.589855 -0.576227 -0.551692 -0.540065 -0.537625 -0.500820 -0.491562 -0.482864 -0.461245 -0.445138 -0.443682 -0.441354 -0.427941 -0.418738 -0.412436 -0.407057 -0.401373 -0.398353 -0.397294 -0.390393 -0.379280 -0.371158 -0.361001 -0.359164 -0.357111 -0.346330 -0.340498 -0.338367 -0.335933 -0.329997 -0.323727 -0.306440 -0.299692 -0.274965 -0.265620 -0.257204 -0.254970 -0.254174 -0.252618 -0.245896 -0.244941 -0.241687 -0.234673 -0.214526 -0.192822 -0.110718 -0.081945 -0.078066 -0.061165 -0.046889 -0.042725 -0.027454 -0.011077 0.004681 0.015533 0.036482 0.038877 0.052651 0.056316 0.065742 0.074025 0.075145 0.082829 0.085059 0.099846 0.102420 0.103563 0.115268 0.124148 0.136649 0.139800 0.141221 0.148114 0.149220 0.150174 0.154801 0.165022 0.167253 0.171795 0.172237 0.178449 0.183728 0.188150 0.193281 0.207368 0.221931 0.227879 0.234506 0.244429 0.246046 0.254362 0.256340 0.260815 0.270638 0.272878 0.279101 0.286712 0.299620 0.303001 0.304032 0.308741 0.312903 0.323659 0.334149 0.337451 0.341000 0.345318 0.347044 0.349426 0.352719 0.354847 0.366961 0.373677 0.378969 0.386676 0.389518 0.391994 0.397217 0.398918 0.401280 0.404969 0.408319 0.412253 0.415256 0.425218 0.430825 0.433945 0.439724 0.459441 0.464132 0.468383 0.472293 0.479498 0.482624 0.501191 0.509907 0.519588 0.520762 0.539596 0.562919 0.581349 0.594456 0.603826 0.608686 0.609532 0.612037 0.628201 0.630054 0.645177 0.649639 0.678005 0.688386 0.697611 0.709767 0.712627 0.740608 0.749293 0.762839 0.790588 0.794505 0.812997 0.817319 0.829136 0.838294 0.843249 0.859678 0.879131 0.891956 0.915936 0.925577 0.931715 0.935383 0.960728 0.973799 0.981435 0.992526 1.000668 1.010403 1.035917 1.039652 1.043332 1.051627 1.056131 1.056828 1.066179 1.079944 1.083423 1.090157 1.164144 1.175710 1.192803 1.223770 1.254025 1.260771 1.268026 1.307255 1.310572 1.360595 1.412895 1.429189 1.445573 1.484327 1.564792 1.782388 5.069037 5.075777 5.131135 7.389469 7.581200 22.261913 22.271519 22.482745 22.503955 22.510303 22.552845 22.560767 22.595017 22.598460 22.613484 22.636583 22.673661 22.683840 22.685296 22.757831 22.772446 31.376470 31.505246 41.429341 41.439475 41.549301 191.630085 121.097999 29.116062 29.118680 29.118852 22.047695 22.046598 15.955820 15.959602 15.956912 15.953192 15.954258 15.956770 15.954584 15.954524 15.953756 15.954940 15.955052 15.954878 15.954451 15.953477 15.955903 15.956306 18.406513 17.468570 17.475085 17.476286 2.520546 2.494329 2.188594 2.857367 1.542776 1.466720 1.603931 1.327963 1.649957 1.421205 1.624701 1.758017 1.754439 1.756086 2.023671 1.607508 1.687333 1.466296 1.571901 1.551987 1.597030 1.368263 1.463845 1.458687 1.838114 1.047931 1.405101 1.524925 1.632261 1.348024 1.353267 1.537094 1.194533 1.343498 2.357839 0.935006 1.217016 1.532862 1.147125 1.357108 1.232875 1.312284 1.107824 1.269499 1.381834 1.389514 1.350201 1.200418 2.048339 1.952384 1.539380 1.118755 1.730339 1.093432 1.359486 1.996724 1.709930 1.948729 2.072926 1.450523 1.761316 2.673320 1.795176 2.423661 1.407509 1.432519 1.631980 2.489023 1.710528 2.694711 2.936628 2.027643 0.442184 0.284429 0.450446 1.403358 1.199505 1.662355 1.160117 1.073234 1.232305 1.765152 1.623560 1.327705 1.183436 1.364793 1.150534 1.376388 1.485645 1.230127 1.235112 1.541616 1.372957 0.946550 1.088880 1.345989 1.235988 1.335872 0.970252 1.737641 1.190298 1.967634 1.402058 1.438284 1.155698 1.225502 1.156083 1.439144 1.436251 1.274438 1.338868 1.384270 1.255943 1.334731 1.762624 1.363834 1.723149 1.601551 1.912485 1.778696 1.565065 1.673689 1.517399 1.633088 1.663250 1.705966 2.028920 2.056177 1.620952 1.743414 1.489191 2.117801 2.226773 2.064947 2.016705 2.152039 1.772634 2.285938 1.862475 1.694702 2.149610 1.639197 2.156086 2.121319 2.262755 1.091100 2.109075 2.079552 1.941925 2.435299 2.124232 2.218064 1.662313 1.926326 1.977091 2.441025 2.698180 2.923343 3.323487 2.504224 2.783670 2.578234 2.305054 2.309564 1.966199 1.967253 2.243865 2.399460 2.317150 2.466092 2.410681 2.454976 2.182313 2.261973 2.481610 2.695671 2.768322 2.690476 2.645641 2.618003 2.609065 2.865282 3.111389 2.843751 2.911313 2.764617 2.967309 2.966971 2.923728 3.046839 3.048511 2.953215 2.933417 2.962501 2.913960 2.832182 2.913233 2.696783 2.738484 2.471578 2.646277 2.771615 2.925552 2.728852 2.638757 2.876418 2.889424 3.002686 2.879045 2.581164 2.788046 3.204957 2.859234 2.965678 3.545199 4.147533 3.452327 3.626573 4.443226 5.414758 13.844795 13.850386 13.880853 29.676443 3.461737 57.405926 57.407967 57.402807 57.404817 57.410912 57.407739 57.402347 57.402665 57.402030 57.382395 57.383829 57.397667 57.396610 57.395167 57.383065 57.382456 80.092578 80.048203 105.854867 105.853542 105.841947 495.397767 1.350436663366D+03 PT6686.600S 2018-04-10T18:52:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Br S O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.007476 1.153836 -0.271948 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-0.21106 -0.16596 0.13403 -0.26962 0.24580 -0.05661 0.02222 -0.07787 -0.01524 -0.10380 0.06426 0.18161 -0.26751 0.35790 0.11825 0.03629 0.00473 0.14619 0.02637 -0.07748 0.06974 -0.05572 0.05178 0.07804 0.05786 0.13318 -0.00575 -0.09337 0.06919 0.03258 0.03105 -0.12246 -0.15901 -0.02606 -0.07743 0.23905 -0.23438 0.00955 -0.22627 -0.08097 0.00185 0.09756 -0.12753 -0.12166 0.16311 -0.06009 0.28441 -0.00528 0.32237 -0.12296 -0.29398 0.27980 -0.04431 -0.19551 0.11214 0.27378 0.08905 -0.01263 -0.30764 0.03946 0.05236 0.11608 -0.06723 0.07851 -0.20270 0.27507 0.16581 -0.32076 0.04175 0.06439 0.10390 -0.03626 0.03474 -0.08335 0.10337 0.04498 0.00537 0.01648 -0.11648 0.11503 -0.01148 0.46078 -0.14981 0.89411 -0.02929 -0.09703 0.46829 -0.41127 0.50070 0.73281 -0.50807 0.20512 -0.23445 0.07185 0.05908 0.13841 0.41602 0.05134 0.61752 -0.67866 -0.06187 1.61863 1.01158 -0.60063 -0.41600 -0.08830 0.15536 0.30975 -0.15067 0.12130 -0.21085 -0.06886 0.25758 0.11941 -0.05787 0.03525 -0.05455 0.04268 -0.03248 0.02944 0.02539 0.01874 0.00209 -0.00050 0.00023 -0.00321 -0.04759 -0.02351 0.00166 -0.07769 -0.03566 -0.00784 -0.00174 0.00619 -0.00304 0.00038 -0.13129 -0.00136 -0.00189 -0.00093 0.00169 0.00079 -0.00444 -0.00041 0.00172 -0.00023 -0.00024 -0.00404 -0.00020 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S 1.21373 0.78495 1.36088 0.97598 1.32320 0.53581 0.22060 0.52874 0.03066 0.01011 0.02155 0.74108 1.22730 0.97860 1.00423 1.15141 0.58624 1.79691 1.79636 1.79688 0.20949 0.20847 0.20915 0.69398 0.69985 0.69754 0.44711 0.33409 0.46115 1.13232 0.85937 0.94231 0.90902 1.10094 1.04828 1.28320 0.29297 0.25773 0.45568 1.13287 0.85888 0.98120 1.01610 1.06036 0.98700 1.21070 0.41708 0.38356 0.48686 1.13288 0.85887 0.98324 1.01516 1.15139 1.02810 1.07383 0.46463 0.39093 0.41015 1.15971 0.83060 0.85821 0.88118 0.94913 0.90122 1.07165 0.21302 0.23123 0.39365 1.15979 0.83028 0.89058 0.74815 0.90249 1.10565 0.88511 -0.03330 0.24118 0.25056 1.17444 0.81391 0.75164 0.57770 0.86768 0.90011 0.80896 0.13951 -0.04550 0.04173 1.17447 0.81404 0.76350 0.38672 0.81237 0.89628 0.84920 0.02361 -0.15043 -0.02400 1.17439 0.81404 0.75696 0.53711 0.81694 0.94293 0.85195 0.10739 0.19785 0.03289 1.17439 0.81403 0.75687 0.54311 0.84059 0.89044 0.88034 0.20545 0.01755 0.12067 1.17441 0.81406 0.75425 0.54972 0.84232 0.89929 0.86600 0.23069 0.07928 0.18274 1.17439 0.81406 0.75278 0.55549 0.82917 0.92382 0.85830 0.13468 0.20376 0.08411 1.17432 0.81392 0.75414 0.44123 0.89530 0.90216 0.82179 -0.13627 -0.13201 0.18683 1.17443 0.81389 0.77208 0.33486 0.95230 0.76787 0.81433 -0.05552 0.01008 0.18278 1.17418 0.81433 0.72330 0.73476 0.92105 0.92326 0.89099 0.21983 0.22340 0.17403 1.17436 0.81394 0.75340 0.55984 0.95320 0.88976 0.77689 0.14901 0.03047 0.17247 1.17434 0.81412 0.76204 0.52164 0.85108 0.94040 0.81195 0.02062 0.23043 0.22311 1.17431 0.81414 0.74815 0.51800 0.92639 0.90030 0.81478 0.15457 0.04262 0.24757 1.17449 0.81400 0.74309 0.68173 0.93807 0.76272 0.83450 0.03595 0.00388 0.23956 1.17439 0.81406 0.75473 0.53461 0.91869 0.90446 0.78732 0.05552 0.03954 0.20941 1.17443 0.81420 0.74833 0.61035 0.72939 0.88529 0.96313 0.07534 0.07576 0.16779 1.17421 0.81433 0.72510 0.69225 0.92832 0.86371 0.92883 0.21019 0.12718 0.21941 0.50740 0.21069 0.50627 0.20716 0.51458 0.24090 0.51371 0.24156 0.48445 0.21623 0.50654 0.25508 0.50639 0.25426 0.51078 0.26074 0.50776 0.20498 0.50895 0.23339 0.51553 0.23235 0.51226 0.23792 0.51439 0.27256 0.51432 0.27152 0.50706 0.27986 0.50822 0.25803 0.50829 0.25913 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 39 40 Br S O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.006207 0.960155 -0.281820 -0.534616 -0.509185 -0.489600 0.019503 -0.030177 0.454238 -0.232439 -0.243451 -0.392765 -0.330558 0.278594 0.232910 -0.799138 -0.273343 -0.349734 -0.340832 -0.227969 -0.192746 -0.244015 -0.683529 0.281908 0.286576 0.244521 0.244725 0.299325 0.238379 0.239349 0.228483 0.287254 0.257657 0.252124 0.249813 0.213052 0.214162 0.213078 0.233745 0.232575 0.00000 1.25665725e+00 7.64152995e-01 1.80982351e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1941 1.9423 4.6001 5.9275 -119.4636 -140.3796 -161.2150 26.8438 -23.4845 -3.9590 20.8891 -0.0268 -20.8623 26.8438 -23.4845 -3.9590 150.1395 29.5850 -104.1741 28.0403 36.9414 67.9605 0.9169 -5.9124 -38.6740 4.4238 -10005.1589 -3645.0561 -2072.1811 -237.1721 -399.2435 -475.8980 724.5017 -190.9133 756.0411 -2278.2756 -2156.4345 -962.6073 239.4122 -109.1494 -167.1852 0 -1364.9984641 5.803E-9 2.855E-5 15.530557,-0.0199592,-15.5105978,19.9576898,-17.4601856,-2.9434214 C01 [X(C16H17Br1N2O3S1)] 1.2566572 0.764153 1.8098235 @ -0.000005932 -0.000001113 0.000000956 -0.000083355 0.000068138 0.000134039 -0.000022115 -0.000032179 0.000004259 0.000019029 -0.000030257 0.000007843 0.000029037 -0.000076478 -0.000071839 -0.000060090 0.000051033 -0.000011783 0.000062049 -0.000032601 0.000001899 0.000080931 0.000056449 -0.000124954 -0.000004729 -0.000005749 0.000014881 -0.000038953 -0.000015602 0.000039005 -0.000025781 -0.000011210 0.000042332 0.000007290 0.000006272 -0.000027786 0.000015951 0.000008881 -0.000008424 0.000032978 -0.000032968 0.000022360 -0.000004446 0.000041709 -0.000004493 0.000003847 0.000003622 0.000009946 -0.000009180 0.000012851 -0.000014964 -0.000046320 0.000015457 0.000002157 -0.000007464 -0.000007947 -0.000002913 0.000006723 -0.000011232 0.000007969 0.000001774 0.000006633 -0.000003287 0.000019187 0.000011416 -0.000004779 -0.000005310 -0.000001182 -0.000009969 0.000004509 0.000002497 -0.000003304 0.000002905 0.000000386 0.000001286 -0.000000327 0.000005286 0.000003722 0.000002167 -0.000000656 0.000000295 0.000003827 -0.000015366 0.000005864 -0.000006932 0.000002955 -0.000001635 -0.000000129 -0.000002039 -0.000003187 -0.000000070 0.000005262 0.000001442 0.000001328 -0.000000933 0.000001673 0.000006801 -0.000010654 -0.000009759 0.000006282 -0.000002039 0.000003953 0.000002799 0.000002312 0.000001541 0.000001732 -0.000004934 -0.000001514 0.000001084 0.000000845 -0.000001815 0.000004392 -0.000001889 0.000001826 0.000004427 -0.000001772 -0.000002426 0.000000083 -0.000003205 -0.000000418 380.15179999999975 AuxInfo=1/0/N:23,16,22,12,13,21,10,11,19,17,18,9,14,20,8,15,1,7,6,4,5,3,2/E:(4,5)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:40BrSOO1O1NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s2;;s8;s8;s9s10;s9s11;;s3s14;s9;s14;s7s14;s15;s1s17;s19s20;s3;s22;s10;s11;s12;s13;s6;s16;s16;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000291801 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H17BrN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.15179999999975 0 1 AuxInfo=1/0/N:23,16,22,12,13,21,10,11,19,17,18,9,14,20,8,15,1,7,6,4,5,3,2/E:(4,5)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:40BrSOO1O1NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s2;;s8;s8;s9s10;s9s11;;s3s14;s9;s14;s7s14;s15;s1s17;s19s20;s3;s22;s10;s11;s12;s13;s6;s16;s16;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24724.inp" -scrdir="/scratch/" chk=000291801-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 000291801 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 79 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000271 0.000050 0.088422 0.027167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.506209e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1899.2741955873 273 627 273 87 87 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 40 40 40 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 0 0 380.15179999999975 AuxInfo=1/0/N:23,16,22,12,13,21,10,11,19,17,18,9,14,20,8,15,1,7,6,4,5,3,2/E:(4,5)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:40BrSOO1O1NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s2;;s8;s8;s9s10;s9s11;;s3s14;s9;s14;s7s14;s15;s1s17;s19s20;s3;s22;s10;s11;s12;s13;s6;s16;s16;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.488574 0.000000 6.177374 6.655964 0.000000 9.068591 1.626799 7.512176 0.000000 7.088227 1.625567 6.819886 2.844697 0.000000 6.863211 1.942887 4.920990 2.766003 2.955731 0.000000 5.558393 2.770259 4.091322 3.983767 3.231802 1.363073 0.000000 7.105391 1.873220 7.473045 2.879497 2.844760 2.940387 3.399000 0.000000 7.460549 4.668268 9.313227 5.449542 5.405807 5.399259 5.536717 2.795230 0.000000 8.076508 2.819065 8.192438 3.166177 4.098127 3.602441 4.278837 1.402432 2.467779 0.000000 6.203129 2.820728 7.713353 4.112809 3.100009 3.778359 3.755382 1.404108 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8.796884 7.464341 6.113207 4.888628 7.996399 9.347018 8.857470 7.798881 9.491091 8.522128 2.470371 1.415554 10.321456 2.830905 3.805000 0.000000 1.966492 6.660968 4.211133 8.131649 6.408037 5.637792 4.277314 6.652411 7.592803 7.611769 6.099310 8.029504 6.630561 2.445551 2.812357 8.447935 1.402223 3.794786 2.434044 0.000000 2.925919 7.690175 3.759690 9.069206 7.455749 6.454994 5.122502 7.856026 8.902248 8.774909 7.418657 9.253094 7.993403 2.850454 2.452061 9.757192 2.454148 4.314665 1.412176 1.410794 0.000000 7.058655 8.096335 1.478947 8.881220 8.221948 6.351819 5.568717 8.948999 10.749810 9.641020 9.182632 10.522484 10.106898 3.760939 2.473134 11.886806 4.927885 4.247302 2.894990 5.129937 4.306978 0.000000 8.468631 8.410956 2.413022 8.934956 8.662667 6.634671 6.136310 9.441395 11.418367 10.029184 9.875445 11.013908 10.873260 4.800720 3.733736 12.620116 6.114345 4.871606 4.390957 6.512856 5.797363 1.525774 0.000000 8.876796 2.930281 8.263496 2.721901 4.422512 3.569585 4.523595 2.175434 3.467879 1.094526 3.459211 2.196675 3.930999 6.801626 8.068019 4.750870 6.915339 5.673839 9.216343 8.220821 9.290063 9.675256 9.898127 0.000000 5.643078 2.928878 7.407975 4.412811 2.630527 3.872441 3.613786 2.174782 3.469370 3.457437 1.094361 3.931499 2.196634 5.200831 6.614801 4.744297 4.572507 4.787702 7.346550 5.583331 6.909628 8.856032 9.620681 4.346152 0.000000 9.118975 4.989100 9.790694 5.152606 6.200201 5.569373 6.119930 3.402373 2.179643 2.170202 3.933165 1.095637 3.439673 8.053869 9.352872 2.762281 7.815170 7.245791 10.283652 8.908559 10.089595 11.193769 11.613497 2.525567 5.027078 0.000000 6.011599 4.989195 9.076395 6.215586 5.081413 5.766804 5.479312 3.402503 2.181162 3.932957 2.168593 3.439545 1.096165 6.752563 8.128346 2.749544 5.840379 6.571911 8.643078 6.548942 7.947184 10.489757 11.374378 5.027138 2.526934 4.346350 0.000000 7.635994 2.449022 4.809908 2.757922 3.370672 1.046452 2.092935 3.793932 6.337540 4.340900 4.732424 5.636626 5.937317 4.064085 5.010267 7.791299 4.875189 2.611663 6.371970 6.251299 6.906787 6.149309 6.206459 4.085272 4.784625 6.302537 6.775807 0.000000 8.460619 6.658984 11.268768 7.399871 7.157722 7.538770 7.582857 4.821938 2.176181 4.508643 4.202091 3.290174 2.864193 9.075364 10.434786 1.105818 8.291809 8.724374 11.013987 9.019995 10.373195 12.683544 13.450159 5.423519 4.974901 3.533568 2.797212 8.485738 0.000000 7.437500 6.665078 10.270613 7.554832 7.293185 7.085682 6.944878 4.819390 2.175426 4.505656 4.203471 3.288497 2.868048 8.129439 9.400194 1.105886 7.327073 7.927483 9.893017 7.959786 9.242239 11.621208 12.447996 5.424766 4.983287 3.533262 2.804926 8.076685 1.778320 0.000000 8.963460 6.676943 11.016807 7.199174 7.544561 7.276891 7.465850 4.834043 2.180988 4.072828 4.647839 2.661974 3.471610 9.019028 10.321919 1.102779 8.428360 8.547360 10.997170 9.249775 10.512853 12.400611 13.050000 4.776905 5.625209 2.406071 3.821633 8.165894 1.785252 1.785022 0.000000 3.047596 4.586777 4.560182 6.107514 4.467565 3.816455 2.532505 4.470531 5.639457 5.485034 3.968883 5.987988 4.656004 2.162063 3.437294 6.685466 1.093043 2.713360 3.923768 2.186843 3.452956 5.881674 6.962542 6.129429 3.521492 6.925388 4.769736 4.620211 7.262861 6.396904 7.483142 0.000000 6.401196 4.431731 2.360566 5.178318 4.878251 2.617563 2.128525 5.375054 7.493950 6.037594 5.874932 7.078858 6.939793 2.197627 2.691536 8.802369 3.484387 1.102829 4.103343 4.641987 4.907193 3.747574 4.068912 6.011913 5.719389 7.777126 7.550388 2.468800 9.576181 8.783858 9.271558 3.802274 0.000000 5.087103 8.554377 2.769220 9.705593 8.441144 7.023091 5.859327 9.041526 10.409271 9.874640 8.882363 10.523220 9.607865 3.467322 2.189263 11.368238 3.923697 4.692795 1.092957 3.418544 2.161555 2.577603 4.093879 10.185812 8.429640 11.287942 9.727950 7.182937 12.077666 10.917359 12.021807 5.016634 4.805424 0.000000 3.028947 8.718492 4.656271 10.128027 8.419266 7.534310 6.193788 8.812619 9.688923 9.734145 8.279757 10.133264 8.762006 3.943887 3.443077 10.444747 3.443935 5.408100 2.177333 2.182193 1.093439 4.958136 6.481766 10.293210 7.743035 10.965316 8.611207 7.998566 11.024148 9.853449 11.223519 4.358653 5.982139 2.486599 0.000000 6.992979 8.697732 2.120536 9.526992 8.909994 6.898316 6.053990 9.362924 10.930093 9.979724 9.545249 10.747834 10.348278 4.094710 2.758620 11.966952 5.114840 4.748913 2.839433 5.137743 4.185331 1.109038 2.188885 10.048658 9.276610 11.372374 10.691704 6.796874 12.801443 11.613994 12.453463 6.110386 4.351285 2.335534 4.706291 0.000000 6.984669 8.513521 2.119891 9.378511 8.431390 6.899571 6.031834 9.425708 11.271417 10.237842 9.553026 11.132613 10.511703 4.087077 2.753529 12.419542 5.106766 4.739087 2.833576 5.129072 4.177469 1.108950 2.188751 10.333504 9.107865 11.871577 10.817750 6.712859 13.155273 12.142545 13.006173 6.103144 4.365569 2.332397 4.699036 1.803820 0.000000 9.222160 9.509512 3.384676 10.011230 9.731547 7.738631 7.230422 10.544064 12.490586 11.123612 10.961791 12.094401 11.945011 5.783047 4.603006 13.669324 7.039608 5.954380 5.021996 7.297302 6.429737 2.167396 1.104991 10.982593 10.690966 12.678769 12.423304 7.294006 14.507633 13.466290 14.093859 7.940314 5.172656 4.505451 6.980799 2.533494 2.533782 0.000000 8.721102 8.008183 2.667718 8.453047 8.169678 6.347877 5.960146 9.218812 11.393255 9.866694 9.702079 10.948961 10.800077 4.894231 4.001142 12.674461 6.244464 4.770654 4.811579 6.768592 6.176724 2.176562 1.103183 9.697674 9.398973 11.584387 11.332543 5.804156 13.459737 12.585645 13.125106 7.013892 3.903738 4.639673 6.924535 3.106017 2.532799 1.791179 0.000000 8.727923 8.201475 2.668059 8.615263 8.658545 6.345619 5.981725 9.154303 11.057546 9.599721 9.693863 10.559613 10.641687 4.900337 4.004661 12.234012 6.250929 4.779740 4.815398 6.775287 6.182393 2.176970 1.103250 9.394846 9.560866 11.075234 11.212712 5.899385 13.116113 12.079803 12.581056 7.019929 3.887051 4.641857 6.929965 2.533838 3.106199 1.791138 1.790759 0.000000 C16H17BrN2O3S 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 0 0 380.15179999999975 AuxInfo=1/0/N:23,16,22,12,13,21,10,11,19,17,18,9,14,20,8,15,1,7,6,4,5,3,2/E:(4,5)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1,21.1/rA:40BrSOO1O1NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s6;s2;;s8;s8;s9s10;s9s11;;s3s14;s9;s14;s7s14;s15;s1s17;s19s20;s3;s22;s10;s11;s12;s13;s6;s16;s16;s16;s17;s18;s19;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1933560 0.1036721 0.0742987 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= 15400 NPrTT= 77154 LenC2= 12483 LenP2D= 37714. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 273 RedAO= T EigKep= 5.74D-04 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 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= 259 259 259 259 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1364.28683014650 -1363.71968423468 0.567145911827 -1364.32979330285 -0.610109068175 -1364.49170787040 -0.161914567548 -1364.87836409807 -0.386656227676 -1364.90447258857 -0.026108490497 -1364.98946438898 -0.084991800409 -1364.99532264212 -0.005858253144 -1364.99781092987 -0.002488287746 -1364.99838576670 -0.000574836834 -1364.99842829654 -0.000042529839 -1364.99843643396 -0.000008137413 -1364.99843765031 -0.000001216355 -1364.99843793409 -0.000000283777 -1364.99843797536 -0.000000041270 -1364.99843797655 -0.000000001191 -1364.99843797717 -0.000000000623 -1364.99843797722 -0.000000000051 -1364.99843797717 0.000000000048 -1364.99843798 19 1.350436805670e+03 -6.992462842587e+03 2.377753403353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=709967317. IVT= 245941 IEndB= 245941 NGot= 939524096 MDV= 239842055 LenX= 239842055 LenY= 239767085 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= 37401 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523419 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=709733503. 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= 37401 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 1.11D+03 2.40D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 3.12D+02 3.39D+00. 120 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.76D+00 1.68D-01. 120 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.49D-03 3.45D-03. 97 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 2.01D-07 5.46D-05. 15 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 2.52D-11 4.69D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 3.97D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 595 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.274 0.115 310.074 2.830 4.309 158.752 651.441 74.608 617.026 0.504 40.716 336.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3865.600S 2018-04-10T19:09:11.000+02:00 -88.29790 -18.80767 -18.77166 -18.76990 -14.06756 -14.05208 -9.98327 -9.97220 -9.96289 -9.96196 -9.95016 -9.94203 -9.93710 -9.93605 -9.93530 -9.92957 -9.92866 -9.92758 -9.92581 -9.92254 -9.90790 -9.90639 -7.88946 -5.90939 -5.90753 -5.90656 -0.98407 -0.98051 -0.93700 -0.88474 -0.80990 -0.80774 -0.76787 -0.74770 -0.73391 -0.71700 -0.70270 -0.69720 -0.66663 -0.66173 -0.61499 -0.60178 -0.58985 -0.57623 -0.55169 -0.54007 -0.53762 -0.50082 -0.49156 -0.48286 -0.46124 -0.44514 -0.44368 -0.44135 -0.42794 -0.41874 -0.41243 -0.40706 -0.40137 -0.39835 -0.39730 -0.39039 -0.37928 -0.37116 -0.36100 -0.35916 -0.35711 -0.34633 -0.34050 -0.33837 -0.33593 -0.32999 -0.32373 -0.30644 -0.29969 -0.27496 -0.26562 -0.25720 -0.25496 -0.25415 -0.25262 -0.24590 -0.24494 -0.24169 -0.23467 -0.21453 -0.19282 -0.11072 -0.08195 -0.07807 -0.06117 -0.04688 -0.04272 -0.02746 -0.01107 0.00468 0.01553 0.03647 0.03877 0.05265 0.05634 0.06575 0.07403 0.07514 0.08283 0.08505 0.09984 0.10242 0.10355 0.11527 0.12414 0.13665 0.13980 0.14121 0.14811 0.14922 0.15015 0.15480 0.16502 0.16725 0.17180 0.17224 0.17845 0.18373 0.18815 0.19329 0.20737 0.22192 0.22787 0.23448 0.24441 0.24608 0.25437 0.25635 0.26080 0.27062 0.27283 0.27906 0.28674 0.29964 0.30300 0.30413 0.30876 0.31290 0.32367 0.33414 0.33744 0.34101 0.34535 0.34701 0.34944 0.35274 0.35484 0.36696 0.37367 0.37894 0.38665 0.38952 0.39199 0.39720 0.39893 0.40127 0.40495 0.40831 0.41221 0.41524 0.42520 0.43084 0.43395 0.43972 0.45944 0.46413 0.46838 0.47225 0.47948 0.48262 0.50118 0.50989 0.51956 0.52069 0.53958 0.56292 0.58134 0.59444 0.60382 0.60869 0.60952 0.61204 0.62819 0.63004 0.64521 0.64964 0.67798 0.68839 0.69760 0.70977 0.71265 0.74060 0.74928 0.76282 0.79058 0.79449 0.81300 0.81731 0.82914 0.83829 0.84325 0.85968 0.87913 0.89196 0.91593 0.92559 0.93172 0.93538 0.96073 0.97382 0.98145 0.99252 1.00065 1.01039 1.03596 1.03967 1.04333 1.05164 1.05615 1.05683 1.06619 1.07993 1.08344 1.09015 1.16414 1.17579 1.19278 1.22376 1.25400 1.26077 1.26802 1.30725 1.31055 1.36060 1.41288 1.42917 1.44556 1.48435 1.56478 1.78235 5.06903 5.07577 5.13115 7.38947 7.58124 22.26192 22.27152 22.48274 22.50396 22.51030 22.55284 22.56077 22.59502 22.59847 22.61348 22.63658 22.67366 22.68384 22.68530 22.75783 22.77245 31.37647 31.50525 41.42935 41.43947 41.54930 191.63009 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 39 40 Br S O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.006160 0.960054 -0.281798 -0.534600 -0.509232 -0.489592 0.019418 -0.030144 0.454253 -0.232443 -0.243302 -0.392779 -0.330609 0.278784 0.232769 -0.799111 -0.273597 -0.349674 -0.340779 -0.228027 -0.192687 -0.243873 -0.683731 0.281906 0.286543 0.244538 0.244734 0.299338 0.238375 0.239331 0.228476 0.287346 0.257651 0.252120 0.249798 0.213021 0.214151 0.213126 0.233786 0.232621 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 19 20 21 22 23 Br S O O O N N C C C C C C C C C C C C C C C C -0.006160 0.960054 -0.281798 -0.534600 -0.509232 -0.190254 0.019418 -0.030144 0.454253 0.049463 0.043241 -0.148241 -0.085875 0.278784 0.232769 -0.092929 0.013749 -0.092023 -0.088659 -0.228027 0.057111 0.183299 -0.004199 0.00000 1.34888733e+00 3.35365739e-01 -1.87275710e+00 3.61273527e+02 1.14687830e-01 3.10073916e+02 2.83040282e+00 4.30926851e+00 1.58751989e+02 -42.7329 -4.0790 -3.6699 -0.0011 -0.0007 0.0012 0.9564 6.2034 12.8785 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -42.7044 5.9147 12.8317 27.2299 39.6141 46.8743 57.4496 87.9073 98.7100 106.9194 120.7600 124.4942 132.8953 160.6977 184.5455 205.0598 214.5341 225.3919 233.4392 247.7555 258.3674 289.9351 297.6355 311.4459 344.2356 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