Gaussian 09 GINC-KIMIK2032 CBGUSER 000036255 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 532.0786999999999 0 1 AuxInfo=1/0/N:16,17,21,22,19,20,14,15,26,28,13,18,25,27,24,23,29,1,2,12,9,11,10,4,7,8,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(18,19)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1/rA:45BrBrSO1O1O1O1O1NNNNC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7s8;;s9;s9;s9;s13;s13;s3;s1s14;s2s15;s16s18;s17s18;s3;s10s23;;s23s25;s11s25;s24s27;s4s12s25;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s21;s22;s26;s28;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5568.inp" -scrdir="/scratch/" chk=000036255.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036255 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 79 79 32 16 16 16 16 16 14 14 14 14 12 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 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 3 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R42 R43 R44 R45 R46 1 2 3 3 4 5 6 7 8 9 9 9 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 25 25 25 26 27 28 19 20 18 23 29 10 10 11 11 13 14 15 24 27 29 44 45 16 17 19 30 31 20 32 33 21 34 22 35 21 22 36 37 38 39 40 41 24 26 28 26 27 29 42 28 43 1.9495 1.9495 1.785 1.7918 1.2415 1.2528 1.2528 1.2534 1.2536 1.4103 1.4495 1.4495 1.4241 1.4228 1.39 1.0146 1.0151 1.395 1.395 1.5166 1.0979 1.0968 1.5166 1.0959 1.0975 1.3949 1.0854 1.3949 1.0854 1.3951 1.3949 1.0923 1.0943 1.094 1.092 1.087 1.0873 1.3949 1.395 1.395 1.395 1.395 1.4582 1.0883 1.3949 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 18 13 13 14 5 5 6 7 7 8 29 29 44 9 9 16 9 9 9 19 19 30 9 9 9 20 20 32 13 13 21 13 13 22 3 3 21 1 1 1 14 14 36 2 2 2 15 15 38 16 16 18 17 17 18 3 3 24 10 10 23 26 26 27 23 23 25 11 11 25 24 24 27 4 4 12 3 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 23 14 15 15 6 24 24 8 27 27 44 45 45 16 17 17 19 30 31 30 31 31 20 32 33 32 33 33 21 34 34 22 35 35 21 22 22 14 36 37 36 37 37 15 38 39 38 39 39 18 40 40 18 41 41 24 26 26 23 28 28 27 29 29 25 42 42 25 28 28 27 43 43 12 25 25 100.9668 120.4234 120.4258 119.1475 122.3655 118.8138 118.8207 122.255 118.8747 118.8704 120.9609 122.087 116.952 119.998 119.9897 120.0123 110.9892 110.5249 110.8996 108.5146 111.3081 104.3895 110.9804 111.1068 110.6047 110.5841 108.5736 104.7945 119.9906 122.4408 117.5576 119.9894 122.3792 117.6211 120.0028 119.9992 119.998 110.7531 105.2282 106.3238 113.8408 111.6173 108.6219 110.7504 105.943 106.2662 110.684 114.4103 108.352 120.0014 118.6904 121.3052 120.0083 118.9819 121.0091 122.1859 117.7895 120.0246 121.9399 118.0721 119.988 120.0017 118.4643 121.5339 119.9788 120.8757 119.1434 121.0715 118.923 120.0054 120.0015 120.0676 119.9309 121.1422 121.2709 117.5807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 23 23 18 18 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 5 5 6 6 7 7 8 8 44 44 45 45 9 9 17 17 9 9 16 16 9 9 9 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 13 13 34 34 13 13 35 35 3 3 22 22 3 3 21 21 3 3 26 26 3 3 24 24 10 10 23 23 27 27 29 29 26 26 29 29 26 26 27 27 11 11 25 25 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 27 18 18 23 23 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 24 24 24 24 27 27 27 27 29 29 29 29 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 28 28 28 28 26 26 26 26 27 27 27 27 29 29 29 29 28 28 28 28 21 22 24 26 16 17 16 17 19 30 31 19 30 31 20 32 33 20 32 33 23 28 23 28 25 28 25 28 4 25 4 25 21 34 21 34 22 35 22 35 1 36 37 1 36 37 1 36 37 2 38 39 2 38 39 2 38 39 18 40 18 40 18 41 18 41 16 40 16 40 17 41 17 41 10 28 10 28 25 42 25 42 27 43 27 43 23 42 23 42 11 28 11 28 4 12 4 12 24 43 24 43 60.0022 -120.0093 -119.9266 60.0006 149.3532 -30.6391 -29.9914 150.0163 -59.9795 179.5698 64.2922 119.3735 -1.0773 -116.3549 -59.9902 63.4897 179.4373 120.6569 -115.8632 0.0844 -89.9772 90.0502 90.0003 -89.9724 -89.9729 89.9523 90.0027 -90.0721 -0.4683 -179.5733 179.5062 0.4013 179.9813 -1.2557 -0.0264 178.7366 -179.9966 -1.1923 0.0111 178.8154 -179.5093 62.1611 -61.2497 -57.8745 -176.204 60.3852 56.4514 -61.8782 174.711 -59.508 -176.7028 60.5502 176.7128 59.518 -63.229 62.2594 -54.9353 -177.6824 0.0173 179.3984 -178.8051 0.5759 0.0134 179.7048 -178.847 0.8445 179.9956 0.6311 0.0071 -179.3574 179.989 0.3039 -0.0225 -179.7076 -0.0325 179.9396 -179.9581 0.014 -179.9573 0.5761 -0.0285 -179.4951 179.9855 -0.0093 0.0123 -179.9825 0.0165 179.4924 179.9465 -0.5777 179.9342 0.0098 0.0065 -179.9179 90.891 -90.0053 -89.1802 89.9235 -179.9502 0.0446 -0.0242 179.9705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 270 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 45 45 45 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= 21736 NPrTT= 109437 LenC2= 17687 LenP2D= 53309. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 332 RedAO= T EigKep= 3.27D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00271 0.00334 0.00522 0.00554 0.00615 0.00815 0.01058 0.01228 0.01567 0.01800 0.01831 0.01870 0.01908 0.01937 0.01964 0.02035 0.02075 0.02079 0.02126 0.02141 0.02151 0.02154 0.02162 0.02166 0.02198 0.02253 0.02381 0.02490 0.02881 0.03999 0.04502 0.04667 0.04844 0.05428 0.05539 0.05591 0.05679 0.05728 0.05780 0.07639 0.09029 0.09245 0.09819 0.12767 0.13273 0.14753 0.15244 0.15813 0.15944 0.15986 0.15993 0.16009 0.16015 0.16024 0.16057 0.16080 0.16087 0.16240 0.16278 0.20438 0.21297 0.22003 0.22172 0.22321 0.22611 0.22843 0.23183 0.23369 0.24021 0.24354 0.24648 0.24749 0.24858 0.24960 0.25028 0.25263 0.25598 0.25685 0.25891 0.26759 0.26926 0.27850 0.30557 0.31100 0.32805 0.33146 0.33723 0.33955 0.34009 0.34242 0.34355 0.34403 0.34583 0.34664 0.34948 0.35033 0.35125 0.35146 0.35288 0.35448 0.35750 0.38512 0.39023 0.39518 0.40429 0.41691 0.42271 0.42830 0.44380 0.44451 0.44791 0.45206 0.45259 0.45649 0.46100 0.46464 0.46599 0.46993 0.47254 0.48216 0.50339 0.62459 0.75351 0.81627 0.82236 0.84501 0.86672 1.23344 RFO step: Lambda=-1.02992429D-07. 1 2 3 0.00235972 0.00000201 0.00000000 0.00000105 0.00000057 0.00000057 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 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.83399 3.83409 3.49082 3.45415 2.40304 2.43874 2.44669 2.45606 2.42935 2.65596 2.79208 2.78029 2.79202 2.80598 2.58433 1.92792 1.94223 2.70775 2.70735 2.91257 2.08220 2.08586 2.90861 2.09787 2.08560 2.65816 2.06542 2.65566 2.06547 2.66963 2.67139 2.07867 2.08001 2.08179 2.07807 2.06963 2.06908 2.69918 2.67805 2.65403 2.66591 2.71339 2.91373 2.06732 2.65771 2.06603 1.76797 2.11630 2.11259 2.05417 2.16383 2.07021 2.04915 2.14138 2.08582 2.05420 2.04492 2.11861 2.11918 2.11836 2.11620 2.04861 1.92607 1.90024 1.93329 1.92021 1.93034 1.85215 2.00608 1.92184 1.89600 1.87682 1.90501 1.85194 2.11384 2.11236 2.05698 2.11387 2.10935 2.05993 2.09948 2.09780 2.08161 1.92008 1.84047 1.83937 1.96828 1.96135 1.92594 1.95091 1.82957 1.82831 1.94346 1.96831 1.93531 2.10374 2.08553 2.09391 2.10452 2.08416 2.09451 2.14575 2.10731 2.03008 2.13847 2.03176 2.11295 2.03282 1.95328 2.29274 2.17662 2.08781 2.01812 2.20440 1.97316 2.10557 2.10712 2.07114 2.10484 2.13590 2.06538 2.08132 1.59104 -1.65073 -3.12116 0.03055 3.11580 -0.01883 -0.00872 3.13984 -1.42890 2.74510 0.71480 1.69617 -0.41302 -2.44332 -1.35994 0.76255 2.78371 1.79814 -2.36256 -0.34139 3.12090 -0.02627 -0.01882 3.11720 -0.67364 2.47902 2.53040 -0.60013 0.03846 -3.14051 -3.13580 -0.03158 -3.13882 0.00047 -0.00394 3.13536 -3.13631 -0.00289 0.01198 -3.13778 3.10231 1.05304 -1.13732 -1.08366 -3.13292 0.95990 0.95689 -1.09238 3.00044 -1.24141 3.00189 0.81325 2.89501 0.85513 -1.33351 0.89327 -1.14661 2.94793 -0.01214 3.13426 3.13169 -0.00510 -0.00404 3.13503 -3.13769 0.00138 3.06254 -0.08388 0.02020 -3.12622 -3.05462 0.08951 -0.01218 3.13195 0.00018 -3.13559 3.13207 -0.00370 -3.11559 0.06606 0.03548 -3.06605 3.11026 -0.01759 -0.03682 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-0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00009 -0.00001 0.00005 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00007 -0.00006 -0.00015 0.00004 -0.00005 -0.00003 0.00001 0.00010 0.00001 -0.00006 0.00008 -0.00008 0.00000 0.00007 -0.00003 -0.00004 -0.00002 0.00009 -0.00007 -0.00013 0.00016 0.00001 -0.00010 0.00010 0.00000 0.00009 0.00000 0.00001 -0.00008 -0.00004 0.00001 0.00006 -0.00012 0.00005 -0.00010 0.00007 0.00003 0.00003 -0.00006 0.00003 -0.00005 0.00006 -0.00001 0.00036 -0.00030 -0.00003 -0.00009 0.00001 0.00003 0.00004 0.00002 -0.00002 0.00009 -0.00002 -0.00005 -0.00009 0.00004 0.00003 0.00000 0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00004 0.00001 -0.00005 -0.00002 0.00004 -0.00002 -0.00005 -0.00013 0.00024 0.00008 0.00015 -0.00023 0.00022 -0.00019 -0.00003 0.00007 0.00008 -0.00015 -0.00016 0.00009 0.00009 -0.00240 -0.00206 0.00098 0.00072 0.00034 0.00034 -0.00001 -0.00001 -0.00052 -0.00048 -0.00051 -0.00018 -0.00014 -0.00017 0.00011 -0.00007 -0.00007 -0.00023 -0.00041 -0.00041 -0.00069 -0.00069 -0.00065 -0.00064 -0.00009 0.00025 -0.00006 0.00029 -0.00037 0.00014 0.00111 0.00162 -0.00019 -0.00005 -0.00019 -0.00005 0.00031 0.00036 0.00031 0.00036 0.00027 0.00029 0.00027 0.00028 0.00030 0.00028 0.00023 0.00024 0.00022 -0.00015 -0.00013 -0.00013 0.00003 0.00006 0.00006 0.00002 0.00004 0.00004 -0.00008 -0.00002 -0.00022 -0.00016 -0.00015 -0.00005 -0.00021 -0.00010 0.00056 0.00051 0.00024 0.00018 -0.00049 -0.00059 -0.00012 -0.00023 -0.00026 -0.00026 -0.00001 -0.00001 0.00035 0.00004 0.00010 -0.00020 0.00010 -0.00006 0.00010 -0.00006 -0.00026 0.00004 -0.00088 -0.00058 0.00070 0.00034 0.00145 0.00108 -0.00248 -0.00296 -0.00320 -0.00368 -0.00058 -0.00042 -0.00027 -0.00010 3.83389 3.83402 3.49073 3.45411 2.40307 2.43873 2.44657 2.45605 2.42939 2.65594 2.79205 2.78026 2.79206 2.80591 2.58433 1.92792 1.94225 2.70778 2.70728 2.91262 2.08219 2.08587 2.90863 2.09785 2.08561 2.65808 2.06541 2.65572 2.06546 2.66965 2.67136 2.07867 2.08002 2.08180 2.07807 2.06964 2.06909 2.69925 2.67798 2.65388 2.66595 2.71334 2.91370 2.06733 2.65781 2.06603 1.76790 2.11638 2.11251 2.05418 2.16390 2.07018 2.04911 2.14136 2.08591 2.05413 2.04479 2.11877 2.11919 2.11825 2.11630 2.04861 1.92616 1.90024 1.93330 1.92013 1.93030 1.85217 2.00614 1.92172 1.89605 1.87672 1.90508 1.85197 2.11387 2.11230 2.05702 2.11383 2.10941 2.05992 2.09984 2.09751 2.08158 1.91999 1.84049 1.83940 1.96831 1.96137 1.92593 1.95100 1.82955 1.82826 1.94338 1.96836 1.93534 2.10373 2.08555 2.09389 2.10456 2.08413 2.09449 2.14579 2.10732 2.03003 2.13845 2.03179 2.11293 2.03277 1.95315 2.29298 2.17670 2.08796 2.01790 2.20462 1.97297 2.10554 2.10719 2.07123 2.10469 2.13575 2.06547 2.08140 1.58864 -1.65279 -3.12018 0.03127 3.11614 -0.01849 -0.00872 3.13983 -1.42942 2.74462 0.71430 1.69599 -0.41316 -2.44349 -1.35983 0.76247 2.78364 1.79791 -2.36297 -0.34180 3.12020 -0.02696 -0.01947 3.11655 -0.67373 2.47927 2.53034 -0.59984 0.03809 -3.14037 -3.13469 -0.02997 -3.13902 0.00042 -0.00413 3.13531 -3.13601 -0.00252 0.01228 -3.13742 3.10258 1.05333 -1.13705 -1.08338 -3.13262 0.96018 0.95711 -1.09213 3.00067 -1.24156 3.00177 0.81313 2.89505 0.85519 -1.33345 0.89329 -1.14657 2.94798 -0.01221 3.13424 3.13147 -0.00527 -0.00419 3.13498 -3.13790 0.00128 3.06310 -0.08337 0.02044 -3.12604 -3.05510 0.08892 -0.01230 3.13172 -0.00008 -3.13585 3.13206 -0.00372 -3.11524 0.06610 0.03559 -3.06626 3.11036 -0.01765 -0.03672 3.11846 -0.02535 3.07793 -3.07899 0.02429 3.13672 -0.01708 -0.11369 3.01569 0.35813 -2.74808 -2.67848 0.49850 -3.10475 0.02300 0.04753 -3.10791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000018 0.009592 0.002360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.671016e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 5 6 7 8 9 9 9 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 25 25 25 26 27 28 19 20 18 23 29 10 10 11 11 13 14 15 24 27 29 44 45 16 17 19 30 31 20 32 33 21 34 22 35 21 22 36 37 38 39 40 41 24 26 28 26 27 29 42 28 43 2.0289 2.0289 1.8473 1.8279 1.2716 1.2905 1.2947 1.2997 1.2856 1.4055 1.4775 1.4713 1.4775 1.4849 1.3676 1.0202 1.0278 1.4329 1.4327 1.5413 1.1019 1.1038 1.5392 1.1101 1.1037 1.4066 1.093 1.4053 1.093 1.4127 1.4136 1.1 1.1007 1.1016 1.0997 1.0952 1.0949 1.4283 1.4172 1.4045 1.4107 1.4359 1.5419 1.094 1.4064 1.0933 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 18 13 13 14 5 5 6 7 7 8 29 29 44 9 9 16 9 9 9 19 19 30 9 9 9 20 20 32 13 13 21 13 13 22 3 3 21 1 1 1 14 14 36 2 2 2 15 15 38 16 16 18 17 17 18 3 3 24 10 10 23 26 26 27 23 23 25 11 11 25 24 24 27 4 4 12 3 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 23 14 15 15 6 24 24 8 27 27 44 45 45 16 17 17 19 30 31 30 31 31 20 32 33 32 33 33 21 34 34 22 35 35 21 22 22 14 36 37 36 37 37 15 38 39 38 39 39 18 40 40 18 41 41 24 26 26 23 28 28 27 29 29 25 42 42 25 28 28 27 43 43 12 25 25 101.297 121.2551 121.0426 117.6954 123.9782 118.6142 117.4075 122.6922 119.5087 117.6967 117.1652 121.3876 121.42 121.3728 121.2493 117.3767 110.3555 108.8758 110.7693 110.0199 110.6004 106.1206 114.9399 110.1132 108.6327 107.5339 109.1491 106.1085 121.1138 121.0295 117.8565 121.1161 120.8571 118.0252 120.2912 120.1952 119.2675 110.0122 105.4513 105.3879 112.7739 112.377 110.3484 111.7789 104.8268 104.7546 111.3522 112.776 110.8851 120.5353 119.4918 119.9723 120.58 119.4133 120.0065 122.9426 120.74 116.315 122.5252 116.4111 121.063 116.472 111.9147 131.3642 124.7111 119.6227 115.6298 126.3027 113.054 120.6403 120.7289 118.6679 120.5985 122.3782 118.3375 119.2508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 23 23 18 18 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 5 5 6 6 7 7 8 8 44 44 45 45 9 9 17 17 9 9 16 16 9 9 9 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 13 13 34 34 13 13 35 35 3 3 22 22 3 3 21 21 3 3 26 26 3 3 24 24 10 10 23 23 27 27 29 29 26 26 29 29 26 26 27 27 11 11 25 3 3 3 3 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 27 27 27 18 18 23 23 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 24 24 24 24 27 27 27 27 29 29 29 29 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 26 26 26 26 28 28 28 28 26 26 26 26 27 27 27 27 29 29 29 29 28 28 28 21 22 24 26 16 17 16 17 19 30 31 19 30 31 20 32 33 20 32 33 23 28 23 28 25 28 25 28 4 25 4 25 21 34 21 34 22 35 22 35 1 36 37 1 36 37 1 36 37 2 38 39 2 38 39 2 38 39 18 40 18 40 18 41 18 41 16 40 16 40 17 41 17 41 10 28 10 28 25 42 25 42 27 43 27 43 23 42 23 42 11 28 11 28 4 12 4 12 24 43 24 91.16 -94.58 -178.8294 1.7506 178.5219 -1.0789 -0.4995 179.8996 -81.8697 157.2829 40.9552 97.1834 -23.664 -139.9916 -77.919 43.6906 159.4948 103.0258 -135.3646 -19.5604 178.8143 -1.5049 -1.0785 178.6023 -38.5967 142.0375 144.9811 -34.3847 2.2036 -179.9379 -179.668 -1.8095 -179.8413 0.0269 -0.2255 179.6426 -179.6976 -0.1654 0.6862 -179.7816 177.7491 60.335 -65.1636 -62.0892 -179.5034 54.9981 54.8255 -62.5887 171.9128 -71.1275 171.9959 46.596 165.8721 48.9955 -76.4044 51.1807 -65.6959 168.9042 -0.6953 179.5799 179.4324 -0.2924 -0.2314 179.6241 -179.7765 0.0791 175.4704 -4.8061 1.1574 -179.1191 -175.0166 5.1287 -0.698 179.4473 0.0103 -179.656 179.4542 -0.2121 -178.51 3.785 2.0331 -175.672 178.2048 -1.0078 -2.1093 178.6781 -1.4376 176.3498 -176.3626 1.4247 179.6806 -0.9976 -6.597 172.7247 20.6616 -157.2836 -153.2821 28.7727 -177.8553 1.342 2.7387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 532.0786999999999 AuxInfo=1/0/N:16,17,21,22,19,20,14,15,26,28,13,18,25,27,24,23,29,1,2,12,9,11,10,4,7,8,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(18,19)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1/rA:45BrBrSO1O1O1O1O1NNNNC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7s8;;s9;s9;s9;s13;s13;s3;s1s14;s2s15;s16s18;s17s18;s3;s10s23;;s23s25;s11s25;s24s27;s4s12s25;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s21;s22;s26;s28;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.384162 0.000000 8.373117 7.478837 0.000000 11.839459 7.606295 5.832348 0.000000 11.633560 10.412074 3.599626 6.921647 0.000000 10.594121 9.242324 3.599517 7.249208 2.195270 0.000000 13.075225 8.598193 6.698363 4.136408 6.271149 5.873034 0.000000 13.932356 9.845058 6.700148 3.529300 5.876104 6.271565 2.195340 0.000000 4.185980 3.175520 5.985080 8.537618 9.018987 7.680393 9.145398 10.296382 0.000000 10.910423 9.350952 3.117985 6.405617 1.252757 1.252797 5.480159 5.481778 8.021351 0.000000 12.942352 8.831059 6.003459 3.436126 5.478312 5.477189 1.253402 1.253563 9.202755 4.843428 0.000000 10.776331 5.841160 5.856219 2.293153 7.300312 6.918702 3.542127 4.238050 7.054503 6.433366 3.501741 0.000000 4.843717 3.799628 4.574761 7.568420 7.666516 6.456671 8.249350 9.228328 1.410319 6.709616 8.171682 6.298456 0.000000 2.862799 3.714116 6.834317 9.520857 10.062580 8.848224 10.486192 11.530540 1.449461 9.150531 10.482206 8.175611 2.481986 0.000000 5.186870 2.862808 6.834412 8.820766 9.547603 7.994329 8.938533 10.351971 1.449491 8.444447 9.193000 7.042641 2.482041 2.499713 0.000000 5.967474 4.545440 4.061337 7.315323 6.697147 5.257276 7.370094 8.458909 2.429454 5.651886 7.345374 5.983522 1.394986 3.700747 2.912403 0.000000 4.800355 4.286980 4.061202 7.174368 7.499430 6.670022 8.498970 9.165667 2.429327 6.696582 8.230625 6.278187 1.394958 2.915113 3.703080 2.416313 0.000000 6.850414 5.896000 1.784992 6.173728 5.084761 4.380317 6.995330 7.458251 4.200089 4.302815 6.561590 5.604786 2.789769 5.089913 5.089998 2.416209 2.416114 0.000000 1.949458 5.204452 6.823894 10.364375 9.980571 8.797830 11.258491 12.206613 2.444527 9.168200 11.170613 9.185260 3.014613 1.516577 3.556517 4.045272 3.278311 5.192544 0.000000 6.403803 1.949499 6.823690 7.773541 9.422304 7.952843 7.897692 9.376296 2.444443 8.276422 8.233708 5.835436 3.014615 3.566180 1.516602 3.269826 4.052400 5.192415 4.823567 0.000000 6.880756 5.551804 2.760942 6.627836 5.328314 4.048206 6.690095 7.535400 3.705116 4.323293 6.487777 5.627757 2.416007 4.854789 4.284333 1.394910 2.789983 1.395067 5.030112 4.430293 0.000000 5.897151 5.342444 2.760724 6.472221 6.307107 5.765122 7.916671 8.321134 3.705016 5.620534 7.475433 5.940366 2.415966 4.286163 4.856551 2.789941 1.394908 1.394863 4.436672 5.035720 2.416126 0.000000 9.589863 7.443331 1.791801 4.482014 3.202349 3.202630 4.940437 4.941546 6.565908 2.464913 4.212301 4.519583 5.220869 7.637431 7.119819 4.497083 4.946967 2.759285 7.912681 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3.150898 3.150432 3.161900 3.162847 8.250265 2.417420 2.426897 4.549032 7.036515 9.498822 8.457018 6.057493 7.059962 4.952430 9.891119 7.861164 4.919227 6.111407 2.415949 1.394975 2.416199 2.790140 1.394872 0.000000 11.098580 6.795279 5.178734 1.241512 6.371242 6.370243 3.422600 3.423162 7.587716 5.671700 2.892112 1.390039 6.623938 8.672306 7.783927 6.254735 6.398960 5.338137 9.519257 6.742458 5.606150 5.766886 3.737539 4.247872 1.458190 2.451834 2.490033 3.762802 0.000000 2.986905 3.718880 7.872406 10.266561 11.030238 9.713559 11.110279 12.279216 2.102884 10.073580 11.202358 8.777789 3.395873 1.097866 2.551570 4.493666 3.969961 6.108451 2.136058 3.656440 5.751838 5.352669 8.587327 9.580896 9.265341 8.411990 10.193257 10.337922 9.401086 0.000000 3.016493 3.531070 6.843029 9.163260 10.241827 9.220544 10.554929 11.459045 2.106692 9.380948 10.478313 7.961102 2.824050 1.096800 3.207788 4.190298 2.783598 5.166065 2.170683 3.915875 5.187947 4.135840 7.645606 8.793380 8.334013 7.383446 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2.176834 1.093295 4.873991 11.669175 10.352874 10.777998 11.881867 8.794972 8.867702 11.025045 12.339893 11.272318 9.578541 6.749853 6.831910 4.966547 0.000000 10.690479 7.078735 7.234443 2.520098 8.308505 8.523095 3.511048 5.267127 7.685092 7.734755 4.172381 1.020213 7.107503 8.271119 8.109550 6.936920 7.083330 6.725327 9.639504 7.194249 6.757084 6.897359 5.821154 6.269721 3.430331 4.466622 4.215799 5.601396 2.045744 8.521187 7.688090 8.588277 8.986275 7.247653 7.495214 9.659979 10.354699 7.820418 6.227262 6.950991 7.187005 4.406192 6.346910 0.000000 11.775925 8.452734 6.795901 3.237866 6.993722 7.566799 1.762431 3.737000 8.588178 6.613615 2.582231 1.027783 7.773316 9.329078 9.040481 7.362601 7.669945 6.736658 10.587131 8.223283 6.852650 7.172066 5.144341 5.226614 2.697391 4.016783 2.932831 4.309459 2.095397 9.724734 8.780774 9.341469 10.015759 7.702448 8.220949 10.451855 11.292274 8.803684 7.169550 6.838813 7.394227 4.385860 4.893788 1.786174 0.000000 0.1463101 0.0441978 0.0379228 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= 314 314 315 315 315 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 21736 NPrTT= 109437 LenC2= 17255 LenP2D= 51679. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 332 RedAO= T EigKep= 2.79D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 312 313 314 314 314 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1674.76268057061 -1673.75054444166 1.012136128957 -1672.45391766530 1.296626776360 -1672.99491261611 -0.540994950813 -1673.47400871681 -0.479096100705 -1675.40207140417 -1.928062687355 -1675.46412380725 -0.062052403080 -1675.44932594970 0.014797857551 -1675.44262228261 0.006703667088 -1675.49331166216 -0.050689379555 -1675.49475030407 -0.001438641901 -1675.49485661101 -0.000106306949 -1675.49488338701 -0.000026776001 -1675.49491602652 -0.000032639509 -1675.49491751320 -0.000001486680 -1675.49491757786 -0.000000064652 -1675.49491759209 -0.000000014237 -1675.49491759471 -0.000000002618 -1675.49491759491 -0.000000000204 -1675.49491759495 -0.000000000034 -1675.49491759501 -0.000000000057 -1675.49491759504 -0.000000000035 -1675.49491760 22 1.652963345014e+03 -9.546388078860e+03 3.403309715786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353296 IEndB= 353296 NGot= 939524096 MDV= 939297997 LenX= 939297997 LenY= 939187332 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. Fock matrices will be formed incrementally for 20 cycles. 2.42141253e+00 -1.03806311e+00 -1.66387070e+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 41 42 43 44 45 35 35 16 8 8 8 8 8 7 7 7 7 6 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 0.021863896 0.000964176 0.012509425 0.004215754 -0.015569974 0.018125497 -0.006380713 0.034796970 0.016239409 -0.017259456 -0.007183043 0.031244167 -0.027531847 0.024385076 0.030786905 0.028047451 -0.000706097 -0.042729642 0.019481402 -0.021992236 -0.043472763 -0.035529157 0.005217886 0.029905258 0.003033355 0.006099858 -0.002759821 0.001953221 0.011683551 0.000219097 -0.011127045 -0.006947164 0.000860696 0.003664788 0.010994621 -0.005584494 0.027679181 -0.017113411 -0.010445830 0.004216212 -0.008073921 0.008001632 -0.000078236 0.001431656 -0.001284587 -0.016812991 0.004847294 -0.011064077 -0.001721865 0.006177853 0.018702110 -0.001602394 -0.005143685 -0.001301188 -0.008386655 0.009904161 -0.007819829 -0.007185595 -0.001293837 -0.021262881 -0.000308518 -0.000308578 -0.011371775 0.004012101 0.000122995 0.009441034 0.011228746 0.000227110 0.005268559 -0.007027133 -0.031008434 0.008236282 0.009803550 0.003843369 -0.008305908 -0.004784667 -0.003522076 -0.001310511 0.020297545 0.028946621 0.005849354 -0.013214541 0.002704643 -0.008511565 0.009681051 -0.037848417 -0.009021718 -0.000007147 -0.002730716 -0.004120263 0.001315855 -0.000400091 0.009420804 -0.006125841 0.002699895 -0.010484138 0.004382084 -0.000338349 0.003373071 0.003327190 -0.001744722 -0.005135135 0.005515969 -0.003098564 0.001241540 -0.005461839 0.000955284 0.001964687 0.000143670 0.000645079 -0.004931557 -0.000218855 -0.002984280 -0.005514761 -0.003427611 0.005045443 0.001853456 -0.005017662 0.003716719 -0.002081016 -0.002795795 0.001028084 0.004836639 0.003281791 0.000722811 0.001768921 -0.003117674 0.001804952 -0.002867916 -0.003232982 -0.003669112 0.005686931 0.001211406 0.002710601 -0.004154100 0.043472763 0.013023648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1675.55839210776 -1675.55861231676 -0.000220208993 -1675.55860823932 0.000004077434 -1675.55861295405 -0.000004714733 -1675.55861148538 0.000001468679 -1675.55861422763 -0.000002742257 -1675.55861473596 -0.000000508331 -1675.55861473825 -0.000000002290 -1675.55861473897 -0.000000000717 -1675.55861473945 -0.000000000481 -1675.55861473951 -0.000000000054 -1675.55861473955 -0.000000000045 -1675.55861474 12 1.651025823103e+03 -9.405747517353e+03 3.334669059080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353296 IEndB= 353296 NGot= 939524096 MDV= 939297997 LenX= 939297997 LenY= 939187332 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. Fock matrices will be formed incrementally for 20 cycles. (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 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-0.20770 -0.61551 0.01630 0.08143 -0.04912 0.47681 -0.10639 0.16147 -0.03202 -0.03135 0.22658 0.02133 0.24726 -0.11977 -0.03660 0.06963 -0.13591 0.06801 0.23596 0.00419 -0.18001 -0.08626 -0.00346 0.21798 -0.06538 0.15496 -0.04074 0.28938 0.05597 -0.21412 0.10498 -0.09817 -0.08872 -0.04295 -0.17069 -0.49177 -0.28533 -0.17272 -0.10209 0.39599 -0.08470 -0.29368 0.17234 -0.02718 0.07323 0.15520 -0.49298 0.01495 0.14556 -0.75629 0.18064 -0.41936 0.17069 0.61465 -0.53544 -0.54681 -0.22902 0.04815 0.13680 0.51732 0.60972 -0.27313 -0.04080 0.61452 -1.22793 0.39567 -0.18077 -0.58551 0.34798 -0.55337 -0.04719 -0.38103 -0.23944 0.55670 -1.33108 -0.07187 0.05989 0.14691 -0.26921 0.65751 0.37589 0.25773 -0.48407 -1.26797 0.43637 2.50124 0.94009 0.22043 0.41210 -0.21666 0.82253 -0.02604 -0.58554 -0.52026 -3.39261 0.32077 -0.71919 -0.45310 -0.45072 -0.22347 -0.02405 -0.14390 0.27492 0.15251 -0.13150 -0.01854 -0.03994 -0.16855 0.02924 0.00859 0.16483 -0.02312 0.10450 -0.50971 0.02977 0.03078 -0.00276 0.01180 -0.00232 0.00061 -0.03757 -0.04720 0.00883 -0.00170 -0.00394 0.03631 -0.03227 0.01213 -0.00100 0.00064 -0.01034 0.00048 -0.00162 -0.00090 0.00095 0.00124 0.02246 0.01652 0.02020 -0.00486 -0.10501 0.00190 -0.00855 0.00402 0.05039 -0.01330 -0.01328 -0.00696 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.21404 0.76908 1.24273 1.35448 1.05479 0.45539 0.55517 0.28976 0.02690 0.02383 0.02192 1.21403 0.76735 1.33493 1.10335 1.21628 0.53561 0.33583 0.42217 0.02632 0.02279 0.02354 0.74113 1.22719 0.98007 1.00484 1.10037 0.87894 1.78832 1.79612 1.80823 0.21196 0.21110 0.20909 0.57597 0.67238 0.82659 0.26037 0.48176 0.82871 1.13253 0.85918 0.97331 0.86241 1.02371 1.31113 1.03952 0.22862 0.46600 0.37107 1.13277 0.85881 0.99250 0.93033 0.88067 1.35263 1.05143 0.18688 0.43804 0.36980 1.13279 0.85878 0.99342 0.93741 1.12369 1.11743 1.03881 0.29472 0.31477 0.37046 1.13271 0.85890 0.98369 0.94033 1.31262 0.93087 1.05812 0.44885 0.21446 0.34910 1.13278 0.85878 0.99546 0.93260 1.03546 1.25321 0.99057 0.27024 0.38950 0.30222 1.15910 0.83116 0.80684 0.73183 1.00688 1.13754 0.94558 0.13914 0.32763 0.06102 1.15965 0.83047 0.89270 0.64886 0.94991 0.99199 0.97173 0.06803 0.17207 0.30940 1.15966 0.83051 0.89194 0.65759 0.98645 0.96390 0.95616 0.16551 0.14708 0.22384 1.15914 0.83122 0.82839 0.74499 1.04109 0.96770 1.13211 0.25678 0.18920 0.47648 1.17442 0.81409 0.76763 0.32647 0.82145 0.79884 0.94367 -0.02653 0.09877 -0.18335 1.17432 0.81420 0.73540 0.64565 0.88300 0.91141 0.84402 0.13731 0.10940 0.13718 1.17430 0.81425 0.73389 0.63442 0.92656 0.88162 0.83347 0.19364 0.10720 0.13563 1.17430 0.81410 0.74641 0.52935 0.88344 0.84460 0.91005 0.10825 0.21954 0.12196 1.17431 0.81409 0.74784 0.53497 0.89430 0.83236 0.91018 0.11296 0.20712 0.10492 1.17435 0.81399 0.73307 0.62686 0.83218 0.83705 0.92440 0.12729 0.17558 0.08507 1.17449 0.81412 0.73113 0.80427 0.87481 0.92894 0.77438 0.21455 0.17688 0.18374 1.17447 0.81415 0.72962 0.80253 0.94639 0.77274 0.86360 0.23894 0.10548 0.18818 1.17441 0.81400 0.75468 0.53657 0.88059 0.79423 0.92894 0.06297 0.13884 0.13227 1.17442 0.81400 0.75535 0.53960 0.87241 0.79927 0.93191 0.00210 0.18140 0.14226 1.17445 0.81382 0.73746 0.75231 0.88440 0.91529 0.76136 0.04345 0.18271 0.26397 1.17434 0.81390 0.76110 0.38524 0.92194 0.79930 0.86374 -0.38608 -0.07775 0.19785 1.17442 0.81380 0.75649 0.51070 0.89553 0.91746 0.76339 -0.17719 0.00589 0.20723 1.17435 0.81382 0.75320 0.58762 0.98301 0.89121 0.74452 0.14415 -0.10532 0.19060 1.17434 0.81386 0.75681 0.41059 0.84248 0.87219 0.86482 -0.17802 -0.11505 0.21227 1.17435 0.81393 0.75669 0.60374 0.98091 0.90516 0.73765 0.17773 0.18588 0.19737 1.17453 0.81403 0.78883 0.23799 0.85093 0.87674 0.75759 0.06185 0.11598 0.16146 0.51153 0.21241 0.51214 0.22776 0.51091 0.24853 0.51217 0.21932 0.51803 0.25002 0.51618 0.24043 0.51080 0.18345 0.51057 0.20636 0.50878 0.21156 0.50896 0.18365 0.51401 0.22967 0.51337 0.22879 0.50000 0.17426 0.49636 0.17573 0.48705 0.17416 0.46983 0.15833 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 41 42 43 44 45 Br Br S O O O O O N N N N C 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 -0.008101 -0.002197 0.396871 -0.267493 -0.193860 -0.182272 -0.229639 -0.160826 -0.146727 0.005194 0.017361 -0.627101 0.464545 -0.391896 -0.434980 -0.351984 -0.333045 -0.329849 -0.677303 -0.636115 -0.217495 -0.212706 -0.529216 0.546428 0.132290 -0.177164 0.345721 -0.533401 0.160072 0.276064 0.260090 0.240561 0.268515 0.231957 0.243389 0.305744 0.283066 0.279659 0.307393 0.256319 0.257840 0.325749 0.327908 0.338797 0.371838 0.00000 2.07728686e+00 -9.33268700e-01 -1.72427901e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2799 -2.3721 -4.3827 7.2603 -220.4978 -217.4989 -187.3942 15.6113 -15.8742 5.2658 -12.0342 -9.0353 21.0694 15.6113 -15.8742 5.2658 -207.1157 -55.2404 -74.3780 -105.8353 1.3695 -162.7628 -109.4609 17.8888 5.2157 -2.5717 -22613.9957 -5784.6866 -1682.3043 1216.9640 -716.8772 1821.2740 -235.3980 -262.3023 -147.4585 -4898.7683 -3740.5397 -1209.4611 -56.1774 -22.2454 323.6337 0 -1675.5586147 4.539E-9 3.168E-5 -8.9471032,-6.7175142,15.6646174,11.6065864,-11.8021069,3.9149928 C01 [X(C17H16Br2N4O5S1)] 2.0772869 -0.9332687 -1.724279 @ -0.000012087 -0.000001265 -0.000012585 -0.000006813 0.000010458 -0.000012357 0.000022387 -0.000005172 0.000022782 -0.000020723 -0.000012155 -0.000004826 0.000028649 -0.000024094 -0.000007592 -0.000076733 -0.000102973 0.000017794 0.000015091 0.000037026 0.000011651 -0.000028586 0.000021208 0.000019931 0.000022484 0.000008434 -0.000017450 0.000033256 0.000171063 -0.000006407 0.000079916 -0.000021055 -0.000042467 -0.000024674 -0.000000945 0.000023849 -0.000014364 -0.000000689 0.000033082 -0.000010875 -0.000015428 -0.000012348 -0.000000901 0.000001968 0.000017181 -0.000014810 0.000020122 -0.000002726 0.000023684 -0.000021062 -0.000008388 -0.000005591 0.000006387 -0.000072453 0.000009769 0.000003453 0.000014438 0.000000677 -0.000001610 0.000016247 0.000032629 -0.000020079 0.000026500 -0.000027149 0.000003136 -0.000002168 -0.000015132 0.000027785 -0.000021900 -0.000046136 -0.000139072 0.000032283 -0.000056647 -0.000010366 0.000030699 0.000020986 0.000021271 0.000028833 -0.000000210 -0.000094484 -0.000000172 0.000044641 0.000080589 -0.000041837 0.000039976 0.000040645 -0.000054177 0.000000251 0.000007687 0.000003665 0.000003557 0.000001156 0.000000257 -0.000011432 -0.000003859 0.000010018 0.000006893 0.000012527 -0.000005988 -0.000000104 -0.000000881 0.000007026 -0.000008160 0.000013969 -0.000003001 0.000002470 0.000006433 0.000001147 -0.000002111 0.000006715 0.000000078 0.000006802 0.000002755 -0.000004888 0.000000048 -0.000005109 0.000000791 -0.000000019 0.000006085 -0.000001170 0.000006480 0.000011799 0.000002286 -0.000012013 -0.000016786 0.000007797 -0.000011328 -0.000012951 0.000008837 -0.000004935 -0.000000347 -0.000003347 0.000010887 -0.000012288 0.000001078 532.0786999999999 AuxInfo=1/0/N:16,17,21,22,19,20,14,15,26,28,13,18,25,27,24,23,29,1,2,12,9,11,10,4,7,8,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(18,19)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1/rA:45BrBrSO1O1O1O1O1NNNNC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7s8;;s9;s9;s9;s13;s13;s3;s1s14;s2s15;s16s18;s17s18;s3;s10s23;;s23s25;s11s25;s24s27;s4s12s25;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s21;s22;s26;s28;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000036255 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H16Br2N4O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 532.0786999999999 0 1 AuxInfo=1/0/N:16,17,21,22,19,20,14,15,26,28,13,18,25,27,24,23,29,1,2,12,9,11,10,4,7,8,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(18,19)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1/rA:45BrBrSO1O1O1O1O1NNNNC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7s8;;s9;s9;s9;s13;s13;s3;s1s14;s2s15;s16s18;s17s18;s3;s10s23;;s23s25;s11s25;s24s27;s4s12s25;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s21;s22;s26;s28;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32737.inp" -scrdir="/scratch/" chk=000036255-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 000036255 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 79 79 32 16 16 16 16 16 14 14 14 14 12 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 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 3 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000219 0.000060 0.098769 0.025639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.451698e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2744.4940189424 332 762 332 108 108 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 45 45 45 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 0 0 0 0 0 532.0786999999999 AuxInfo=1/0/N:16,17,21,22,19,20,14,15,26,28,13,18,25,27,24,23,29,1,2,12,9,11,10,4,7,8,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(18,19)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1/rA:45BrBrSO1O1O1O1O1NNNNC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7s8;;s9;s9;s9;s13;s13;s3;s1s14;s2s15;s16s18;s17s18;s3;s10s23;;s23s25;s11s25;s24s27;s4s12s25;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s21;s22;s26;s28;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.139118 0.000000 8.837190 8.675337 0.000000 8.552849 6.062466 5.178108 0.000000 13.074327 12.410872 4.519777 7.290573 0.000000 11.340308 11.253727 2.699756 6.925518 2.282414 0.000000 13.025022 10.084121 6.957383 4.557649 6.006183 7.069867 0.000000 13.534847 11.545932 6.787789 5.593514 4.693277 6.204284 2.268647 0.000000 4.288404 3.490729 6.114214 5.670343 10.415135 8.813652 9.871739 10.778352 0.000000 11.835992 11.277882 3.229612 6.422460 1.290523 1.294732 5.934970 4.952176 9.161003 0.000000 12.699810 10.369714 6.164580 4.535000 4.880927 6.025597 1.299689 1.285557 9.732236 4.849488 0.000000 10.816480 7.531827 6.485811 2.312970 7.304064 7.594995 2.692875 4.393929 7.712167 6.761963 3.237698 0.000000 5.059078 4.462573 4.709107 4.905250 9.028939 7.408395 8.898083 9.648678 1.405474 7.768102 8.644650 6.964612 0.000000 2.938030 3.713452 6.993770 6.225694 11.264821 9.665696 10.657632 11.465693 1.477506 10.016327 10.481548 8.388107 2.512620 0.000000 5.171281 2.966959 6.988919 6.403514 11.218999 9.651958 10.389162 11.518588 1.471266 9.982602 10.392455 8.201314 2.504522 2.523548 0.000000 6.421180 4.980603 4.150097 4.917129 8.365008 6.769683 8.377608 9.212670 2.474948 7.122395 8.163071 6.677304 1.432880 3.833590 2.910390 0.000000 4.873709 5.427632 4.148614 4.652231 8.410581 6.781047 8.667125 9.119836 2.473261 7.154819 8.242923 6.863338 1.432665 2.915636 3.824909 2.448188 0.000000 7.246761 6.918580 1.847260 4.441808 6.228207 4.544662 7.352360 7.628579 4.270345 4.949166 6.792145 6.187079 2.864875 5.192238 5.185307 2.448187 2.448392 0.000000 2.028861 5.101159 7.333226 7.450017 11.736274 9.941276 11.805100 12.423719 2.478459 10.464141 11.508427 9.674953 3.250204 1.541265 3.395881 4.515686 3.404275 5.641162 0.000000 6.306278 2.028911 7.382514 5.887997 11.283420 9.963849 9.683079 11.063317 2.538391 10.113046 9.867669 7.398089 3.284619 3.515892 1.539171 3.378232 4.582224 5.645294 4.711789 0.000000 7.377306 6.213735 2.835612 4.705442 7.003509 5.389979 7.615096 8.237280 3.760447 5.759849 7.260396 6.300138 2.472813 4.985216 4.316996 1.406639 2.819364 1.412709 5.551766 4.672686 0.000000 6.085141 6.571032 2.835049 4.419467 7.056745 5.405725 7.923730 8.127401 3.758064 5.799129 7.342842 6.487238 2.471504 4.320891 4.975951 2.818680 1.405316 1.413638 4.697963 5.598415 2.438604 0.000000 9.715310 8.750653 1.827859 4.105144 3.696162 2.842053 5.159742 4.999530 6.797577 2.548024 4.337053 4.965090 5.444199 7.663390 7.630806 4.882068 4.910838 2.841888 8.296845 7.685229 3.647392 3.682441 0.000000 11.064673 10.059640 2.867185 4.979747 2.382153 2.370729 4.753671 4.118504 8.223362 1.477471 3.733705 5.308285 6.872367 9.074886 9.033710 6.269172 6.307277 4.226113 9.696889 9.024300 4.994511 5.039250 1.428345 0.000000 10.211792 8.100381 4.172319 2.419878 5.035198 5.102307 3.069842 3.659440 7.145840 4.331901 2.605972 2.511640 6.039670 7.925777 7.861515 5.618797 5.674351 4.349410 8.932580 7.472766 4.800058 4.857299 2.505081 2.856563 0.000000 9.281798 7.714643 2.827988 2.713667 4.798157 4.251377 4.420806 4.747290 6.213153 3.802416 3.836026 3.675174 4.979645 7.047619 7.009104 4.524656 4.553764 2.974254 7.906984 6.855888 3.565352 3.595669 1.417162 2.417271 1.410739 0.000000 11.503192 9.519635 4.687853 3.760837 4.128608 4.809396 2.407306 2.373166 8.513495 3.760375 1.484859 3.210945 7.348415 9.300964 9.229842 6.848682 6.912843 5.337966 10.241964 8.852745 5.871888 5.939943 2.860475 2.443162 1.435865 2.420286 0.000000 11.866721 10.394037 4.170712 4.838765 2.723277 3.615826 3.524462 2.733564 8.970162 2.449775 2.412120 4.596977 7.690885 9.791232 9.738114 7.117117 7.163815 5.280505 10.563705 9.535543 5.948522 5.999600 2.466335 1.404453 2.469420 2.782067 1.406401 0.000000 9.765463 7.085233 5.235392 1.271633 6.570528 6.556423 3.299464 4.469376 6.723093 5.856529 3.336903 1.367569 5.849317 7.399209 7.367248 5.613168 5.618167 4.896732 8.590039 6.777277 5.156005 5.152506 3.812013 4.379335 1.541881 2.447706 2.713897 3.954779 0.000000 3.112079 3.068350 7.974671 6.699279 12.187754 10.655922 11.160693 12.119714 2.109615 10.952675 11.092937 8.757820 3.378106 1.101855 2.575901 4.565910 3.943784 6.150008 2.179992 3.329530 5.817366 5.342916 8.539843 9.946451 8.580051 7.814179 9.988791 10.582090 7.894199 0.000000 3.052458 3.998447 6.765670 5.592081 10.856052 9.373175 10.098901 10.819325 2.134949 9.639879 9.886457 7.816874 2.717744 1.103792 3.367221 4.114423 2.654064 5.036181 2.188837 4.081489 5.077011 3.988453 7.273635 8.646422 7.388261 6.588293 8.750816 9.285885 6.812244 1.762905 0.000000 5.810974 3.928942 6.748890 6.866412 11.002443 9.347125 10.580292 11.671050 2.126115 9.763653 10.548644 8.577754 2.714107 3.345027 1.110144 2.669767 4.100342 5.042258 3.891644 2.151983 4.004389 5.068095 7.545567 8.924870 8.030103 7.083988 9.332009 9.720276 7.712990 3.560451 4.215852 0.000000 4.761459 3.036059 7.968153 7.319338 12.262484 10.645139 11.410947 12.547392 2.102440 11.015172 11.427102 9.146503 3.376167 2.555351 1.103651 3.950763 4.558273 6.153745 3.195006 2.168303 5.351840 5.812389 8.670756 10.083295 8.894392 8.051318 10.277206 10.797339 8.339460 2.261321 3.553495 1.769281 0.000000 6.901672 4.720849 4.981340 5.497609 9.028121 7.489508 8.772960 9.798419 2.740672 7.820551 8.686940 7.048605 2.205069 4.213324 2.577997 1.092974 3.453712 3.421926 4.936094 2.855787 2.147084 3.911051 5.640033 6.970207 6.221571 5.240599 7.439677 7.758896 6.129930 4.746256 4.681630 2.088032 3.624583 0.000000 4.040183 5.529604 4.981084 5.066586 9.105545 7.510210 9.262493 9.642066 2.735074 7.875306 8.821017 7.360348 2.203061 2.576983 4.201553 3.452687 1.093000 3.423422 2.931366 5.028608 3.911834 2.147786 5.685819 7.032896 6.311126 5.285917 7.545519 7.836448 6.137151 3.608573 2.049868 4.656640 4.729455 4.382823 0.000000 2.552525 5.865042 6.574225 7.330108 10.980722 9.108534 11.540137 11.986716 2.777091 9.707958 11.133995 9.584506 3.061286 2.213142 3.889149 4.270954 2.901758 5.000670 1.099983 5.242089 5.089403 4.018399 7.676930 9.047357 8.570764 7.447345 9.808031 10.000676 8.407550 3.113845 2.584448 4.185090 3.923597 4.859228 2.454425 0.000000 2.552048 5.251487 7.906630 8.235366 12.385096 10.519282 12.525559 13.223920 2.809321 11.100150 12.269027 10.396617 3.735584 2.208782 3.274370 4.797358 4.180568 6.210732 1.100696 4.705588 5.923858 5.440948 8.964320 10.375484 9.670929 8.615681 10.985017 11.283826 9.343047 2.522475 3.114807 3.600558 2.827456 5.010006 3.895192 1.806522 0.000000 7.113699 2.544405 8.105886 6.736947 11.929344 10.624004 10.253539 11.744186 3.478553 10.780305 10.517802 8.039615 4.209796 4.454435 2.194853 4.071460 5.572602 6.435268 5.513439 1.101634 5.318673 6.532275 8.420034 9.721473 8.204619 7.624282 9.542942 10.220428 7.524740 4.165648 5.116976 2.433605 2.561201 3.304933 6.067207 6.075228 5.325403 0.000000 6.818049 2.542086 6.627936 4.948776 10.336739 9.136296 8.603103 10.005609 2.762696 9.199328 8.798632 6.372604 3.040525 3.899763 2.211064 2.878978 4.259808 4.974608 5.175044 1.099668 3.997363 5.074636 6.763405 8.063960 6.436753 5.878010 7.802536 8.513556 5.758007 3.931259 4.244143 2.632671 3.099067 2.431710 4.851467 5.534424 5.333969 1.812900 0.000000 8.401071 6.815890 2.964745 5.167977 6.708120 5.177604 7.468104 8.145418 4.639196 5.525818 7.157214 6.420355 3.459531 5.955456 4.944224 2.166777 3.914532 2.177409 6.521683 5.141241 1.095201 3.433377 3.667358 4.852487 4.885334 3.735115 5.806053 5.795380 5.388767 6.723655 6.110218 4.469132 5.994648 2.456547 5.006988 6.077240 6.793704 5.610468 4.407602 0.000000 6.294130 7.386182 2.964174 4.691845 6.805758 5.207182 8.015036 7.942511 4.635376 5.597682 7.301273 6.738970 3.457506 4.945307 5.945115 3.913582 2.164504 2.178375 5.192542 6.583526 3.433214 1.094913 3.726988 4.932110 4.980724 3.782765 5.924133 5.885429 5.377848 5.980870 4.444501 6.095887 6.714887 5.005949 2.456617 4.425191 6.033338 7.554255 6.066628 4.341983 0.000000 8.283869 6.686438 2.959015 2.248888 5.792449 4.953037 5.140609 5.694108 5.149073 4.710698 4.718872 3.811800 3.959289 5.974105 5.974230 3.629260 3.596860 2.404517 6.888269 5.852984 2.894745 2.846497 2.176641 3.418424 2.126527 1.093979 3.394974 3.873962 2.499370 6.723716 5.532142 6.120379 6.999600 4.391637 4.343560 6.495087 7.596820 6.676722 4.913463 3.309523 3.230099 0.000000 12.895506 11.465858 5.021370 5.831911 2.330889 3.899608 3.745743 2.419262 10.055458 2.611696 2.579800 5.340652 8.765408 10.870499 10.819390 8.169920 8.213029 6.286220 11.616523 10.608461 6.965124 7.011400 3.445459 2.154302 3.463668 3.875053 2.176833 1.093295 4.873991 11.669175 10.352875 10.777999 11.881867 8.794973 8.867702 11.025045 12.339893 11.272318 9.578541 6.749853 6.831910 4.966548 0.000000 10.690479 7.078734 7.234443 2.520097 8.308506 8.523096 3.511049 5.267128 7.685093 7.734755 4.172382 1.020214 7.107503 8.271119 8.109549 6.936920 7.083330 6.725328 9.639504 7.194248 6.757083 6.897359 5.821155 6.269722 3.430331 4.466622 4.215800 5.601396 2.045744 8.521187 7.688090 8.588277 8.986276 7.247654 7.495214 9.659979 10.354699 7.820418 6.227262 6.950991 7.187005 4.406192 6.346911 0.000000 11.775925 8.452733 6.795901 3.237866 6.993722 7.566798 1.762432 3.737000 8.588178 6.613614 2.582231 1.027783 7.773315 9.329077 9.040480 7.362600 7.669945 6.736657 10.587130 8.223283 6.852649 7.172066 5.144340 5.226614 2.697390 4.016782 2.932832 4.309458 2.095396 9.724733 8.780774 9.341469 10.015759 7.702448 8.220949 10.451854 11.292273 8.803684 7.169550 6.838813 7.394226 4.385860 4.893788 1.786174 0.000000 C17H16Br2N4O5S 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 0 0 0 0 0 532.0786999999999 AuxInfo=1/0/N:16,17,21,22,19,20,14,15,26,28,13,18,25,27,24,23,29,1,2,12,9,11,10,4,7,8,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(18,19)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,24.1,25.1,26.1,27.1,28.1/rA:45BrBrSO1O1O1O1O1NNNNC3CCC3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s6;s7s8;;s9;s9;s9;s13;s13;s3;s1s14;s2s15;s16s18;s17s18;s3;s10s23;;s23s25;s11s25;s24s27;s4s12s25;s14;s14;s15;s15;s16;s17;s19;s19;s20;s20;s21;s22;s26;s28;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1463101 0.0441978 0.0379228 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= 21736 NPrTT= 109437 LenC2= 17255 LenP2D= 51679. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 332 RedAO= T EigKep= 2.79D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 313 313 313 314 314 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1674.81610508070 -1673.51731842691 1.298786653796 -1672.22037350721 1.296944919699 -1673.68679386503 -1.466420357824 -1673.89196298453 -0.205169119498 -1675.44357395764 -1.551610973106 -1675.37651428509 0.067059672550 -1673.77282960379 1.603684681296 -1675.45457683817 -1.681747234374 -1675.54795461547 -0.093377777306 -1675.54916657097 -0.001211955499 -1675.55709697688 -0.007930405911 -1675.55834410951 -0.001247132630 -1675.55851307814 -0.000168968625 -1675.55852039050 -0.000007312364 -1675.55852396405 -0.000003573553 -1675.55852441999 -0.000000455941 -1675.55852465649 -0.000000236496 -1675.55852471814 -0.000000061652 -1675.55852473117 -0.000000013029 -1675.55852473143 -0.000000000255 -1675.55852473153 -0.000000000102 -1675.55852473162 -0.000000000089 -1675.55852473159 0.000000000023 -1675.55852473 24 1.651026260434e+03 -9.405748577958e+03 3.334669773850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353836 IEndB= 353836 NGot= 402653184 MDV= 402426545 LenX= 402426545 LenY= 402315880 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652398 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 137 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 1.46D+03 1.72D+01. AX will form 137 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 1.53D+03 9.28D+00. 135 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 4.05D+00 2.02D-01. 135 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 4.66D-03 5.97D-03. 115 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 1.52D-06 8.53D-05. 30 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 1.60D-10 1.03D-06. 3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 3.33D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 690 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 466.570 -1.174 310.507 -1.779 -29.887 209.673 886.667 -30.765 697.569 36.857 -88.270 433.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10818.500S Fri May 5 04:38:30 2017 -88.13811 -18.83108 -18.83096 -18.81853 -18.81527 -18.75460 -14.24138 -14.22784 -14.05832 -14.03466 -10.03505 -10.01221 -10.00777 -10.00061 -9.98573 -9.98245 -9.97902 -9.97689 -9.97184 -9.96951 -9.96593 -9.95479 -9.95194 -9.93877 -9.93692 -9.93244 -9.92982 -7.73798 -5.76104 -5.75529 -5.74842 -1.14030 -1.12658 -0.98418 -0.97150 -0.96895 -0.90565 -0.86052 -0.84590 -0.81092 -0.79454 -0.77796 -0.77128 -0.76406 -0.74035 -0.71766 -0.70474 -0.70082 -0.68367 -0.66815 -0.64355 -0.60564 -0.60187 -0.58941 -0.58505 -0.57557 -0.54975 -0.54195 -0.54091 -0.51302 -0.50718 -0.50494 -0.48728 -0.48372 -0.48289 -0.47897 -0.47338 -0.46063 -0.45089 -0.44623 -0.44581 -0.43329 -0.43098 -0.42822 -0.41713 -0.40999 -0.40477 -0.40010 -0.39776 -0.39674 -0.38415 -0.37176 -0.37123 -0.36289 -0.35730 -0.35505 -0.35012 -0.34119 -0.32857 -0.32570 -0.31515 -0.29914 -0.29157 -0.28956 -0.28569 -0.28204 -0.27150 -0.26741 -0.26099 -0.25857 -0.25660 -0.25551 -0.25356 -0.25205 -0.24692 -0.23766 -0.22805 -0.20152 -0.16515 -0.15695 -0.09220 -0.08493 -0.07600 -0.07315 -0.06277 -0.06055 -0.02050 -0.00423 -0.00081 0.01557 0.02243 0.02292 0.02982 0.03655 0.04336 0.04848 0.05314 0.06131 0.06440 0.06878 0.07719 0.07906 0.08132 0.08903 0.09590 0.09975 0.10752 0.11292 0.12255 0.12584 0.12965 0.13024 0.13259 0.13915 0.14348 0.14645 0.15264 0.16123 0.16365 0.17139 0.17244 0.17562 0.18166 0.18715 0.18879 0.19563 0.20987 0.21447 0.21927 0.22324 0.22842 0.23252 0.23887 0.24808 0.25568 0.26122 0.26245 0.26764 0.27165 0.27324 0.28421 0.28745 0.29109 0.29307 0.29837 0.30188 0.30703 0.31275 0.31728 0.32673 0.32815 0.33896 0.33946 0.34584 0.34702 0.35328 0.35596 0.36422 0.36931 0.37130 0.37832 0.38378 0.38629 0.39190 0.39731 0.40101 0.40891 0.41668 0.41920 0.42369 0.42662 0.42870 0.43890 0.44262 0.45054 0.45298 0.45812 0.46224 0.46512 0.46905 0.47309 0.48746 0.48881 0.49340 0.50060 0.50678 0.51580 0.51967 0.52102 0.53213 0.53533 0.54264 0.55058 0.56467 0.56769 0.57134 0.58222 0.59407 0.60199 0.60539 0.61567 0.62413 0.63001 0.64170 0.64733 0.67207 0.67732 0.68073 0.69431 0.70922 0.71927 0.72607 0.72951 0.74838 0.76426 0.76984 0.78080 0.78447 0.82042 0.82563 0.82694 0.84826 0.86629 0.86870 0.88239 0.88942 0.91053 0.91653 0.92894 0.93574 0.94255 0.95339 0.95910 0.97455 0.98525 0.99104 1.00872 1.01468 1.03258 1.04394 1.05384 1.05431 1.07357 1.07543 1.07720 1.09930 1.10278 1.11568 1.14301 1.14986 1.16108 1.17791 1.19842 1.20629 1.27511 1.29081 1.29722 1.34511 1.34751 1.36403 1.42136 1.43152 1.47169 1.53277 1.54952 1.55639 1.66382 1.69731 1.75066 5.12942 5.13206 5.29309 6.19963 6.48121 7.51616 22.20617 22.29944 22.45673 22.47506 22.48574 22.52996 22.53992 22.54620 22.56688 22.57322 22.60173 22.61313 22.64601 22.66425 22.68546 22.75374 22.76647 31.29831 31.33194 31.45214 31.53189 41.42272 41.43615 41.50741 41.53740 41.54725 191.78516 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 41 42 43 44 45 Br Br S O O O O O N N N N C 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 -0.008041 -0.002272 0.396797 -0.267503 -0.193857 -0.182315 -0.229654 -0.160824 -0.146739 0.005253 0.017341 -0.627150 0.464498 -0.391840 -0.434900 -0.352084 -0.332812 -0.329855 -0.677374 -0.636030 -0.217479 -0.212728 -0.529180 0.546331 0.132045 -0.177218 0.346016 -0.533111 0.160095 0.276048 0.260056 0.240519 0.268524 0.231953 0.243309 0.305742 0.283077 0.279633 0.307368 0.256301 0.257829 0.325725 0.327840 0.338806 0.371859 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 24 25 26 27 28 29 Br Br S O O O O O N N N N C C C C C C C C C C C C C C C C C -0.008041 -0.002272 0.396797 -0.267503 -0.193857 -0.182315 -0.229654 -0.160824 -0.146739 0.005253 0.017341 0.083516 0.464498 0.144264 0.074143 -0.120131 -0.089503 -0.329855 -0.088554 -0.049030 0.038822 0.045101 -0.529180 0.546331 0.132045 0.148508 0.346016 -0.205270 0.160095 0.00000 2.13635493e+00 9.50513412e-01 1.64080282e+00 4.66569527e+02 -1.17383445e+00 3.10506996e+02 -1.77865124e+00 -2.98866283e+01 2.09672990e+02 -7.5074 -2.6334 -0.0007 -0.0001 0.0011 2.4635 7.3583 10.6810 13.3479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8691 10.5798 13.2702 23.9837 31.1548 38.1400 44.5841 46.8571 63.1596 65.7622 76.6571 84.4359 110.7806 114.6488 124.1998 132.5994 160.5548 178.2655 183.1561 193.5922 224.2291 242.7823 252.5716 277.7005 286.7682 309.3768 315.8046 329.9990 338.4536 378.6590 383.9620 412.5454 423.9278 426.0516 455.9203 472.6953 489.4952 497.1736 525.3251 543.8021 545.0542 560.4917 579.8704 620.7607 624.6232 627.6707 633.1480 645.9489 668.4567 688.4555 711.3701 716.2373 733.8037 737.5462 749.3679 753.2637 767.2254 769.6699 770.0176 803.9470 821.8304 857.7701 900.9505 906.5590 942.8189 951.4185 957.5473 963.1719 969.8973 982.5013 1005.0159 1018.0677 1033.1447 1068.1093 1083.8354 1107.4890 1117.8596 1127.7107 1134.8296 1138.6642 1161.6334 1191.0493 1197.5461 1204.0140 1210.6018 1228.4236 1237.5916 1257.2851 1274.0540 1293.8216 1305.7497 1306.4010 1343.1416 1352.0698 1355.8345 1366.9838 1367.6939 1375.5459 1386.2088 1395.2711 1423.9540 1435.0306 1444.6303 1454.6893 1470.3623 1494.6874 1508.3625 1528.6628 1556.4619 1578.2747 1594.9729 1609.3765 1630.5296 2964.2847 3030.4469 3052.4567 3059.5187 3062.2366 3091.7558 3141.4941 3143.8211 3144.3415 3146.8842 3158.3974 3168.1602 3173.3337 3181.6497 3378.3694 3616.9444 15.6972 12.2607 13.3410 18.2874 9.6329 13.6831 11.7228 7.5646 5.2733 6.7923 10.7147 4.7699 8.1147 3.1262 7.3346 4.3887 9.8675 5.9583 6.4099 6.1940 4.6187 9.8879 8.4356 7.8935 7.6491 8.8081 4.8687 7.5554 3.9659 7.5015 5.9735 3.2121 3.6736 5.7216 4.4233 2.9704 6.2278 3.1235 3.5783 4.4149 4.1138 5.0973 3.8739 6.9978 4.9523 6.9619 1.6980 4.7368 7.5468 6.4720 4.1318 3.5487 6.9060 4.7930 6.7465 1.8606 2.8565 2.9196 1.1930 1.3598 1.6245 1.9444 9.9390 2.1028 1.3339 1.5279 1.4177 1.3756 1.4193 4.2131 3.5179 1.5005 4.4753 6.5695 3.0327 2.1068 2.1298 1.7519 3.4666 1.3117 1.4003 12.4712 1.7067 2.1273 1.9804 1.1636 1.4787 1.2647 1.2911 1.2093 4.0569 1.5509 1.2901 1.5356 4.0736 5.1908 6.0698 10.8035 1.6894 7.6645 3.3550 1.1304 3.1473 1.1019 1.1107 2.1738 1.2027 10.0290 6.8561 2.9168 2.6616 5.9741 2.7324 1.0681 1.0626 1.0624 1.0563 1.0886 1.1027 1.0921 1.1066 1.1102 1.0896 1.0893 1.0942 1.0954 1.0915 1.0580 1.0946 0.0004 0.0008 0.0014 0.0062 0.0055 0.0117 0.0137 0.0098 0.0124 0.0173 0.0371 0.0200 0.0587 0.0242 0.0667 0.0455 0.1499 0.1116 0.1267 0.1368 0.1368 0.3434 0.3171 0.3586 0.3706 0.4967 0.2861 0.4848 0.2677 0.6337 0.5189 0.3221 0.3890 0.6119 0.5417 0.3911 0.8792 0.4549 0.5818 0.7692 0.7201 0.9435 0.7675 1.5888 1.1384 1.6160 0.4011 1.1645 1.9868 1.8074 1.2319 1.0726 2.1910 1.5362 2.2321 0.6220 0.9907 1.0190 0.4168 0.5178 0.6465 0.8429 4.7533 1.0182 0.6986 0.8149 0.7659 0.7519 0.7866 2.3962 2.0935 0.9163 2.8145 4.4158 2.0989 1.5225 1.5680 1.3127 2.6304 1.0020 1.1133 10.4236 1.4421 1.8170 1.7101 1.0345 1.3344 1.1779 1.2348 1.1927 4.0753 1.5595 1.3712 1.6539 4.4121 5.7149 6.6897 12.0438 1.9126 8.7913 4.0081 1.3716 3.8699 1.3738 1.4148 2.8613 1.6122 13.8080 9.7860 4.2808 3.9893 9.1166 4.2801 5.5296 5.7497 5.8324 5.8257 6.0143 6.2106 6.3499 6.4440 6.4673 6.3573 6.4021 6.4711 6.4993 6.5102 7.1143 8.4368 0.0013 0.1969 0.1484 0.5831 0.2541 1.5764 0.1821 4.7659 0.6776 1.8399 0.1920 0.7509 4.1754 1.4249 1.3651 2.2582 1.4103 7.3896 6.8174 0.5374 2.2482 5.0712 0.8062 3.0652 5.6838 1.2390 12.9776 3.7477 1.9803 4.6719 5.2789 4.1751 13.2807 2.9732 5.2448 8.5944 6.5366 21.1295 12.3951 19.4808 0.1982 16.4190 10.0122 9.5211 6.9506 4.6541 53.4344 57.1380 7.8318 9.6124 58.5362 0.7573 2.7498 1.0782 38.2337 92.9635 83.0213 7.5253 12.9233 15.7726 51.6014 5.7963 27.9565 50.7143 0.9536 0.5544 18.1544 13.5469 3.9282 3.7682 5.4334 4.4788 3.4767 5.6426 30.1491 7.3273 20.9341 9.7266 34.5537 46.2475 14.3691 460.3856 185.2226 261.0397 57.3029 33.3232 30.2280 25.4138 29.3450 23.8524 46.1006 13.7563 29.6738 101.2727 93.4511 50.9231 142.1889 178.3808 35.2294 10.2599 2.4015 7.4110 72.0879 12.6271 25.5489 198.8102 79.3903 42.8869 5.2017 109.6154 228.8663 323.1151 163.0069 35.5126 7.2930 11.8899 14.5595 10.5824 3.9034 8.8789 5.5122 14.6705 2.3625 28.0841 18.1265 14.2259 18.8797 133.2046 102.8264 35 35 16 8 8 8 8 8 7 7 7 7 6 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 0.15 -0.05 0.18 -0.10 0.01 -0.14 0.01 -0.07 -0.20 -0.03 0.02 -0.04 -0.02 0.04 0.07 0.01 -0.06 -0.18 0.02 0.08 0.28 -0.08 0.15 0.27 -0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.03 0.10 0.23 0.01 0.04 0.11 -0.01 -0.02 -0.06 0.04 -0.03 0.02 -0.08 0.06 -0.03 -0.05 0.00 -0.10 0.05 -0.05 -0.06 0.01 -0.05 -0.14 0.06 -0.02 0.10 -0.12 0.05 -0.12 -0.05 -0.01 -0.14 0.05 -0.07 -0.10 0.00 -0.02 -0.09 -0.01 0.01 -0.02 -0.01 0.02 0.04 0.00 -0.01 -0.06 -0.02 0.06 0.11 -0.02 0.05 0.09 -0.01 0.03 0.03 0.03 -0.02 0.03 0.08 -0.07 -0.01 -0.11 0.10 -0.02 -0.08 0.09 0.01 -0.10 0.03 -0.10 0.09 -0.07 -0.03 0.07 -0.03 0.09 0.01 0.02 0.14 -0.16 0.10 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