Gaussian 09 GINC-KIMIK2072 CBGUSER 000040712 EM64L-G09RevD.01 9-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 382.1477999999998 0 1 AuxInfo=1/0/N:23,21,22,17,18,20,15,19,10,9,13,16,14,12,11,1,8,6,7,3,4,5,2/E:(2,3)(4,5)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:37BrSO1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6s7;s6;s3s7s10;s7;s6;s1s12;s12;s2;s13;s13;s14s16;s15s16;s17;s18;s21s22;s9;s9;s10;s10;s15;s17;s18;s19;s20;s21;s22;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17090.inp" -scrdir="/scratch/" chk=000040712.chk nprocshared=4 mem=3GB #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 000040712 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 79 32 16 16 16 14 14 14 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 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 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 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 2 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 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 1 2 2 2 2 3 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 14 4 5 8 16 11 9 10 13 9 11 12 36 37 24 25 11 26 27 14 15 17 18 19 20 28 19 20 21 29 22 30 31 32 23 33 23 34 35 1.8984 1.4562 1.4563 1.7086 1.746 1.223 1.4194 1.4186 1.4104 1.449 1.4034 1.3898 1.0272 1.0274 1.0952 1.0958 1.5105 1.0948 1.0947 1.3992 1.3989 1.3948 1.3948 1.3947 1.3947 1.0875 1.3949 1.395 1.395 1.086 1.3949 1.086 1.0872 1.0864 1.3947 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 9 9 10 9 9 11 2 2 36 6 6 6 7 7 24 6 6 6 11 11 26 3 3 7 7 7 14 6 6 17 1 1 12 12 12 20 2 2 19 13 13 21 13 13 22 14 14 16 15 15 16 17 17 23 18 18 23 21 21 22 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 8 16 8 16 16 10 13 13 11 12 12 36 37 37 7 24 25 24 25 25 11 26 27 26 27 27 7 10 10 14 15 15 17 18 18 12 19 19 20 28 28 19 20 20 21 29 29 22 30 30 16 31 31 16 32 32 23 33 33 23 34 34 22 35 35 119.7801 108.8254 108.3857 108.7199 108.5142 100.9832 115.6099 122.1863 122.1922 111.7377 124.127 124.1353 117.6548 117.6499 113.8598 102.6635 112.8753 112.7591 108.9437 108.3629 110.7849 102.2678 112.8774 112.7991 108.4022 108.6035 111.3385 127.8351 124.4439 107.721 121.9196 118.6618 119.4186 119.9934 120.0081 119.9985 121.4637 118.2519 120.2844 120.2934 120.5346 119.1719 120.0371 119.9702 119.9926 120.007 122.3825 117.6105 120.0007 122.392 117.6073 120.0061 119.8212 120.1715 120.0049 118.7511 121.2429 119.9909 120.038 119.9712 119.9935 120.0361 119.9704 120.0094 119.9996 119.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 16 16 4 4 5 5 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 11 11 11 12 12 12 9 9 12 12 9 9 11 11 6 6 26 26 27 27 7 7 15 15 7 7 14 14 6 6 18 18 6 6 17 17 1 1 12 12 12 12 28 28 2 2 20 20 2 2 19 19 13 13 29 29 13 13 30 30 17 17 33 33 18 18 34 34 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 8 8 8 8 8 8 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 36 37 36 37 36 37 19 20 19 20 19 20 7 24 25 7 24 25 11 26 27 11 26 27 17 18 17 18 6 24 25 6 24 25 3 10 3 10 14 15 14 15 3 7 3 7 3 7 1 19 1 19 20 28 20 28 21 29 21 29 22 30 22 30 16 31 16 31 16 32 16 32 14 31 14 31 15 32 15 32 23 33 23 33 23 34 23 34 22 35 22 35 21 35 21 35 -5.0319 137.1601 -137.0666 5.1254 108.8981 -108.9098 -155.7234 24.2652 -24.1745 155.8142 90.0155 -89.9958 -0.1262 -117.2511 116.2597 -178.9144 63.9606 -62.5286 0.1135 -116.1434 116.5716 178.9017 62.6448 -64.6402 178.7072 -1.3367 -0.0016 179.9545 0.085 119.9761 -119.4107 -179.9091 -60.018 60.5952 179.981 -0.0216 -0.0248 179.9725 89.9896 -90.0088 -90.0038 89.9978 179.946 -0.0515 -60.6063 119.3963 60.4994 -119.4981 -0.0222 -179.9978 179.9762 0.0006 179.9917 -0.0897 -0.0067 179.9119 179.9602 0.0158 0.0041 -179.9403 -179.9513 -0.0138 0.0048 179.9423 -179.9678 0.4333 0.0086 -179.5903 0.0037 179.6131 -179.9161 -0.3067 179.977 -0.4255 -0.0116 179.5859 -179.9831 0.4174 0.0055 -179.594 -0.0045 -179.9856 179.9425 -0.0386 -0.0132 179.9782 -179.9537 0.0377 -0.004 -179.9893 179.9772 -0.0082 0.0128 179.9981 -179.9786 0.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 222 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 37 37 37 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= 14365 NPrTT= 72519 LenC2= 11654 LenP2D= 36644. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 267 RedAO= T EigKep= 4.88D-04 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00365 0.00505 0.01044 0.01109 0.01165 0.01384 0.01524 0.01556 0.01761 0.01968 0.02060 0.02087 0.02136 0.02143 0.02153 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02161 0.02168 0.02182 0.02397 0.02632 0.02872 0.04765 0.06043 0.07287 0.07580 0.08871 0.09097 0.09395 0.10335 0.10766 0.10907 0.12131 0.13019 0.15472 0.15895 0.15988 0.15998 0.16000 0.16002 0.16004 0.16013 0.16017 0.16067 0.18509 0.18669 0.21768 0.22005 0.22081 0.22458 0.23433 0.23573 0.24235 0.24437 0.24664 0.24983 0.25006 0.25009 0.25088 0.25340 0.26225 0.26665 0.30383 0.33573 0.34089 0.34243 0.34294 0.34897 0.35139 0.35180 0.35245 0.35254 0.35263 0.35276 0.35284 0.35394 0.37725 0.39606 0.42135 0.42200 0.42423 0.42560 0.42982 0.43194 0.43773 0.43966 0.44790 0.46252 0.46339 0.46463 0.46487 0.46498 0.46533 0.47454 0.49439 0.50117 0.53090 0.93169 0.94124 RFO step: Lambda=-8.88099195D-08. 1 2 3 0.00097615 0.00000162 0.00000000 0.00000116 0.00000092 0.00000092 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 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 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 3.69404 3.07536 3.07687 3.46343 3.56338 2.37100 2.77456 2.76095 2.64086 2.80009 2.66059 2.69740 1.95200 1.95209 2.09302 2.10354 2.89374 2.09738 2.09717 2.68880 2.68532 2.69685 2.69808 2.66418 2.65892 2.06564 2.64734 2.65003 2.66263 2.06896 2.66342 2.07016 2.06750 2.06694 2.67307 2.07133 2.67229 2.07128 2.06846 2.16483 1.86088 1.87255 1.86428 1.86875 1.80065 1.97158 2.13894 2.17260 1.97183 2.14631 2.15035 1.89471 1.89668 1.98566 1.79139 1.95216 1.96069 1.94647 1.92045 1.89208 1.81625 1.97558 1.97522 1.90872 1.91037 1.87629 2.20187 2.21203 1.86928 2.14721 2.06597 2.06993 2.10359 2.10983 2.06976 2.12059 2.04769 2.11377 2.11877 2.06662 2.09778 2.04985 2.07208 2.16115 2.09991 2.09874 2.08453 2.09961 2.10447 2.07910 2.05220 2.12442 2.10655 2.04993 2.12302 2.10968 2.11167 2.07808 2.09343 2.11154 2.07799 2.09366 2.07387 2.10473 2.10458 0.10043 2.26834 -2.24635 -0.07844 2.07011 -2.04518 -2.70722 0.41942 -0.34863 2.77801 1.61483 -1.54171 -0.04405 -2.13271 2.01799 3.10873 1.02006 -1.11242 -0.00685 -2.07733 2.06544 3.12332 1.05283 -1.08759 -3.13617 0.00931 0.01791 -3.11979 0.08496 2.17758 -2.00527 3.04831 -1.14225 0.95808 3.05283 -0.09217 0.08995 -3.05505 1.10494 -2.04998 -2.23300 0.89527 -3.08642 0.05860 -0.97069 2.17433 1.08063 -2.05753 0.07735 -3.11671 -3.05090 0.03823 3.13711 -0.01029 -0.01720 3.11858 -3.13842 0.00440 -0.00062 -3.14099 3.13892 -0.00141 0.00114 -3.13919 3.05950 -0.08730 -0.03174 3.10465 -0.00900 -3.11486 3.13851 0.03265 3.12999 -0.00645 0.00419 -3.13226 -3.10969 -0.00354 0.01593 3.12208 0.00009 -3.14143 3.14046 -0.00106 -0.00113 3.14134 3.13922 -0.00150 -0.00005 3.14128 3.14147 -0.00039 0.00057 -3.14076 3.14128 -0.00005 -0.00001 0.00004 0.00006 0.00007 -0.00007 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00003 -0.00004 -0.00004 -0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00033 -0.00010 -0.00117 0.00002 -0.00007 -0.00002 0.00000 -0.00004 0.00010 0.00000 -0.00016 -0.00017 -0.00007 0.00008 -0.00005 0.00004 -0.00005 0.00001 0.00005 0.00001 0.00000 -0.00010 -0.00007 -0.00002 0.00008 0.00008 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00007 -0.00011 0.00011 0.00003 0.00004 0.00000 -0.00003 0.00002 -0.00002 -0.00012 0.00012 -0.00005 -0.00004 0.00003 0.00045 0.00003 -0.00006 0.00006 0.00011 -0.00011 -0.00003 0.00001 0.00008 -0.00007 0.00002 -0.00006 0.00001 0.00008 -0.00010 0.00002 0.00004 0.00006 -0.00010 0.00003 -0.00002 -0.00001 0.00006 -0.00006 0.00001 0.00004 0.00001 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0.00005 -0.00004 -0.00001 0.00000 0.00005 0.00006 0.00011 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00008 0.00004 0.00004 -0.00003 0.00002 -0.00007 0.00002 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00012 -0.00002 0.00004 -0.00005 0.00008 -0.00004 0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00005 0.00002 -0.00007 -0.00003 -0.00006 0.00005 -0.00006 0.00005 0.00005 0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00001 -0.00005 0.00005 0.00000 -0.00007 0.00003 0.00004 -0.00005 0.00005 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00059 0.00048 0.00055 0.00045 0.00055 0.00045 0.00012 0.00013 0.00016 0.00017 0.00022 0.00023 -0.00113 -0.00101 -0.00107 0.00074 0.00086 0.00080 0.00113 0.00108 0.00113 -0.00079 -0.00083 -0.00079 -0.00098 -0.00115 0.00112 0.00095 0.00069 0.00058 0.00063 0.00073 0.00061 0.00066 -0.00020 -0.00004 -0.00022 -0.00007 0.00026 0.00010 0.00029 0.00013 -0.00048 -0.00064 -0.00045 -0.00060 -0.00045 -0.00061 -0.00004 -0.00049 0.00012 -0.00033 0.00008 0.00017 -0.00007 0.00002 -0.00023 -0.00015 -0.00007 0.00001 0.00022 0.00018 0.00005 0.00002 -0.00006 -0.00011 0.00037 0.00033 0.00041 -0.00008 0.00032 -0.00017 0.00000 0.00004 -0.00001 0.00003 -0.00038 0.00011 -0.00037 0.00011 0.00003 0.00003 -0.00005 -0.00005 0.00000 -0.00004 0.00003 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00033 0.00039 0.00001 -0.00119 0.00001 -0.00005 0.00000 -0.00001 -0.00005 0.00008 -0.00008 -0.00013 -0.00013 -0.00010 0.00009 -0.00011 0.00007 -0.00008 -0.00003 0.00002 0.00000 0.00001 -0.00006 -0.00008 -0.00001 0.00008 0.00008 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00023 0.00009 0.00007 -0.00001 0.00008 -0.00007 0.00003 -0.00003 -0.00011 0.00008 -0.00002 -0.00008 0.00004 0.00039 0.00000 -0.00012 0.00011 0.00005 -0.00006 0.00002 0.00003 0.00009 -0.00011 0.00003 -0.00005 0.00000 0.00003 -0.00005 0.00002 -0.00003 0.00009 -0.00007 -0.00003 0.00004 -0.00001 0.00005 -0.00008 0.00002 0.00001 0.00003 -0.00004 0.00011 0.00018 -0.00029 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00016 -0.00002 -0.00014 0.00017 -0.00007 -0.00009 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00089 0.00134 0.00099 0.00144 0.00094 0.00139 0.00026 0.00042 0.00033 0.00049 0.00044 0.00060 -0.00328 -0.00328 -0.00329 0.00161 0.00161 0.00159 0.00305 0.00294 0.00295 -0.00195 -0.00206 -0.00205 -0.00244 -0.00271 0.00301 0.00275 0.00223 0.00212 0.00214 0.00189 0.00177 0.00179 -0.00045 -0.00048 -0.00012 -0.00015 -0.00045 -0.00054 -0.00083 -0.00093 -0.00153 -0.00150 -0.00138 -0.00136 -0.00140 -0.00137 -0.00004 -0.00030 0.00005 -0.00021 0.00009 0.00003 0.00001 -0.00006 -0.00037 -0.00027 -0.00011 -0.00001 0.00038 0.00029 0.00012 0.00003 -0.00003 -0.00005 0.00022 0.00020 0.00017 0.00005 0.00024 0.00011 0.00014 0.00016 -0.00003 -0.00001 -0.00034 -0.00022 -0.00017 -0.00005 0.00004 0.00004 -0.00006 -0.00006 -0.00005 -0.00003 0.00003 0.00005 0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 3.69404 3.07569 3.07727 3.46345 3.56218 2.37101 2.77451 2.76095 2.64084 2.80004 2.66066 2.69733 1.95187 1.95196 2.09292 2.10364 2.89363 2.09744 2.09709 2.68877 2.68534 2.69684 2.69809 2.66412 2.65884 2.06563 2.64743 2.65011 2.66262 2.06896 2.66340 2.07016 2.06750 2.06695 2.67305 2.07133 2.67228 2.07127 2.06846 2.16484 1.86066 1.87264 1.86435 1.86874 1.80073 1.97152 2.13897 2.17258 1.97171 2.14639 2.15033 1.89463 1.89672 1.98604 1.79139 1.95203 1.96080 1.94652 1.92039 1.89210 1.81629 1.97568 1.97512 1.90876 1.91032 1.87629 2.20190 2.21197 1.86931 2.14718 2.06606 2.06987 2.10357 2.10987 2.06975 2.12064 2.04761 2.11379 2.11878 2.06666 2.09773 2.04996 2.07226 2.16087 2.09992 2.09873 2.08454 2.09962 2.10447 2.07910 2.05236 2.12440 2.10641 2.05009 2.12294 2.10959 2.11168 2.07807 2.09344 2.11153 2.07800 2.09365 2.07388 2.10474 2.10457 0.10133 2.26968 -2.24535 -0.07700 2.07105 -2.04378 -2.70696 0.41984 -0.34830 2.77850 1.61528 -1.54111 -0.04732 -2.13599 2.01470 3.11034 1.02167 -1.11083 -0.00380 -2.07440 2.06839 3.12137 1.05077 -1.08963 -3.13861 0.00660 0.02093 -3.11704 0.08719 2.17970 -2.00313 3.05020 -1.14048 0.95988 3.05238 -0.09265 0.08983 -3.05519 1.10449 -2.05052 -2.23384 0.89434 -3.08795 0.05710 -0.97208 2.17298 1.07923 -2.05890 0.07731 -3.11701 -3.05084 0.03802 3.13721 -0.01026 -0.01719 3.11852 -3.13879 0.00413 -0.00074 -3.14100 3.13930 -0.00112 0.00126 -3.13916 3.05947 -0.08734 -0.03153 3.10485 -0.00882 -3.11481 3.13875 0.03277 3.13014 -0.00629 0.00416 -3.13227 -3.11003 -0.00376 0.01576 3.12203 0.00013 -3.14139 3.14040 -0.00112 -0.00118 3.14131 3.13925 -0.00145 -0.00003 3.14127 3.14149 -0.00039 0.00055 -3.14075 3.14124 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.004180 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.359605e-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 1 2 2 2 2 3 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 14 4 5 8 16 11 9 10 13 9 11 12 36 37 24 25 11 26 27 14 15 17 18 19 20 28 19 20 21 29 22 30 31 32 23 33 23 34 35 1.9548 1.6274 1.6282 1.8328 1.8857 1.2547 1.4682 1.461 1.3975 1.4817 1.4079 1.4274 1.033 1.033 1.1076 1.1131 1.5313 1.1099 1.1098 1.4228 1.421 1.4271 1.4278 1.4098 1.407 1.0931 1.4009 1.4023 1.409 1.0948 1.4094 1.0955 1.0941 1.0938 1.4145 1.0961 1.4141 1.0961 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 8 9 9 10 9 9 11 2 2 36 6 6 6 7 7 24 6 6 6 11 11 26 3 3 7 7 7 14 6 6 17 1 1 12 12 12 20 2 2 19 13 13 21 13 13 22 14 14 16 15 15 16 17 17 23 18 18 23 21 21 22 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 8 16 8 16 16 10 13 13 11 12 12 36 37 37 7 24 25 24 25 25 11 26 27 26 27 27 7 10 10 14 15 15 17 18 18 12 19 19 20 28 28 19 20 20 21 29 29 22 30 30 16 31 31 16 32 32 23 33 33 23 34 34 22 35 35 124.0357 106.6207 107.2895 106.8155 107.0713 103.1696 112.9635 122.5523 124.4809 112.9773 122.9747 123.206 108.559 108.6718 113.7698 102.6392 111.8503 112.3394 111.5243 110.0339 108.4082 104.0635 113.1927 113.172 109.3618 109.4561 107.5037 126.1578 126.7398 107.1021 123.0258 118.3715 118.5984 120.5269 120.8843 118.5884 121.501 117.3242 121.11 121.3965 118.4089 120.1937 117.4477 118.7215 123.8248 120.3162 120.2489 119.4348 120.2989 120.5773 119.1237 117.5823 121.7205 120.6965 117.4521 121.64 120.8758 120.9901 119.0653 119.9446 120.9821 119.0602 119.9577 118.8243 120.5923 120.5834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 16 16 4 4 5 5 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 11 11 11 12 12 12 9 9 12 12 9 9 11 11 6 6 26 26 27 27 7 7 15 15 7 7 14 14 6 6 18 18 6 6 17 17 1 1 12 12 12 12 28 28 2 2 20 20 2 2 19 19 13 13 29 29 13 13 30 30 17 17 33 33 18 18 34 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 8 8 8 8 8 8 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 9 9 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 36 37 36 37 36 37 19 20 19 20 19 20 7 24 25 7 24 25 11 26 27 11 26 27 17 18 17 18 6 24 25 6 24 25 3 10 3 10 14 15 14 15 3 7 3 7 3 7 1 19 1 19 20 28 20 28 21 29 21 29 22 30 22 30 16 31 16 31 16 32 16 32 14 31 14 31 15 32 15 32 23 33 23 33 23 34 23 34 22 35 22 35 21 35 21 5.7544 129.9662 -128.7062 -4.4945 118.6083 -117.18 -155.1125 24.0307 -19.9751 159.1682 92.5232 -88.3336 -2.5236 -122.1954 115.6224 178.1169 58.4451 -63.737 -0.3922 -119.0224 118.3409 178.9528 60.3226 -62.3141 -179.6891 0.5335 1.0264 -178.751 4.8679 124.7661 -114.8935 174.6555 -65.4462 54.8941 174.9144 -5.2808 5.1539 -175.0413 63.3082 -117.455 -127.9416 51.2952 -176.8389 3.3578 -55.6166 124.5801 61.9153 -117.888 4.4316 -178.5745 -174.8036 2.1904 179.7434 -0.5898 -0.9855 178.6814 -179.8181 0.2523 -0.0357 -179.9652 179.8467 -0.0807 0.0651 -179.8623 175.2964 -5.0017 -1.8188 177.8831 -0.5154 -178.4682 179.8236 1.8708 179.3355 -0.3696 0.24 -179.4651 -178.1723 -0.203 0.9125 178.8818 0.005 -179.9908 179.9352 -0.0607 -0.0647 179.9856 179.8638 -0.0859 -0.003 179.982 179.9928 -0.0222 0.0329 -179.9521 179.9821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 382.1477999999998 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-0.00649 0.24809 0.52008 0.22940 0.52130 0.23974 0.51488 0.22891 0.51442 0.22425 0.51378 0.21627 0.52169 0.22713 0.52229 0.23698 0.50871 0.19723 0.51228 0.20454 0.52069 0.24846 0.52077 0.24879 0.52026 0.24713 0.47973 0.16121 0.47954 0.16028 -1.6725 0.8740 1.1676 2.2191 -147.8112 -162.2160 -150.1131 21.2969 2.9578 -0.1495 5.5689 -8.8359 3.2670 21.2969 2.9578 -0.1495 -182.9780 -38.6658 74.0104 -113.6874 188.7351 42.2258 -36.9818 19.3550 13.4698 -1.2664 -13256.7902 -1450.0543 -1151.4672 1165.1900 144.7194 139.1463 36.5722 79.4686 34.6581 -2595.4935 -2747.3039 -450.5496 73.7480 6.3077 63.9179 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 0 382.1477999999998 AuxInfo=1/0/N:23,21,22,17,18,20,15,19,10,9,13,16,14,12,11,1,8,6,7,3,4,5,2/E:(2,3)(4,5)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:37BrSO1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6s7;s6;s3s7s10;s7;s6;s1s12;s12;s2;s13;s13;s14s16;s15s16;s17;s18;s21s22;s9;s9;s10;s10;s15;s17;s18;s19;s20;s21;s22;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.681077 0.000000 4.978736 6.841171 0.000000 6.940165 1.627411 7.343207 0.000000 5.565052 1.628211 7.854978 2.875020 0.000000 4.561302 8.314191 3.580236 8.889297 8.847902 0.000000 3.258138 6.105752 2.375069 6.756516 6.758910 2.302900 0.000000 6.299520 1.832770 7.005611 2.777375 2.781491 9.088762 6.792644 0.000000 3.464234 7.024017 3.615890 7.653777 7.460526 1.468236 1.481744 7.933879 0.000000 5.052682 8.370931 2.493526 8.907973 9.108124 1.461031 2.365409 8.896851 2.442163 0.000000 4.329679 6.969111 1.254677 7.528628 7.804396 2.359409 1.407922 7.402381 2.409680 1.531303 0.000000 2.958440 4.679274 2.937185 5.391586 5.371896 3.682190 1.427405 5.422788 2.556435 3.744436 2.494179 0.000000 5.467821 9.529096 4.902611 10.087016 9.956974 1.397482 3.654631 10.394552 2.513310 2.529700 3.720492 4.979561 0.000000 1.954800 4.133606 4.081284 5.200275 4.454535 4.546453 2.505159 4.897414 3.269906 4.803869 3.658316 1.422849 5.722591 0.000000 4.270667 4.143156 3.086388 4.494096 5.201155 4.582518 2.446311 4.884088 3.606188 4.422701 3.060578 1.421008 5.890761 2.445277 0.000000 4.194387 1.885657 5.100616 2.833412 2.830086 6.443124 4.220571 2.913679 5.186354 6.494559 5.115740 2.794012 7.683437 2.403983 2.401161 0.000000 6.671362 10.762289 5.439627 11.286862 11.269687 2.452682 4.731329 11.522527 3.816730 2.949695 4.420148 6.130192 1.427111 6.958262 6.954043 8.893531 0.000000 5.561459 9.722951 6.023584 10.292656 9.959612 2.457607 4.341231 10.770625 2.920421 3.827447 4.783860 5.464412 1.427762 5.984934 6.438090 7.961644 2.454622 0.000000 2.887719 2.820200 5.065669 4.068846 3.063865 5.904695 3.789190 3.690795 4.586099 6.118985 4.860619 2.466780 7.076423 1.409823 2.832152 1.400913 8.333207 7.261058 0.000000 4.786818 2.839669 4.283271 3.114075 4.091414 5.934577 3.749485 3.665065 4.839249 5.817498 4.416853 2.466223 7.218332 2.835578 1.407042 1.402335 8.331163 7.650607 2.473107 0.000000 7.723260 11.984085 6.848124 12.499247 12.408131 3.737513 6.040023 12.820696 4.973355 4.358579 5.819970 7.407891 2.460067 8.158395 8.254325 10.134543 1.409003 2.821788 9.525377 9.611637 0.000000 6.795706 11.068264 7.317317 11.617211 11.241873 3.741099 5.742432 12.155295 4.329821 4.990183 6.098992 6.872020 2.460780 7.353004 7.828606 9.334616 2.821956 1.409419 8.611193 9.033425 2.435034 0.000000 7.793503 12.139291 7.688250 12.666102 12.411967 4.255232 6.480601 13.126233 5.196927 5.221039 6.550741 7.743622 2.857758 8.346678 8.653741 10.347809 2.457355 2.457262 9.665046 9.940442 1.414525 1.414114 0.000000 2.757961 7.102968 4.353772 7.912936 7.306624 2.143109 2.150942 8.022859 1.107577 3.216360 3.194895 2.927859 2.847185 3.146811 4.194817 5.330654 4.192321 2.904864 4.466639 5.271089 5.204789 4.245893 5.243936 0.000000 4.075010 6.910943 4.244527 7.360092 7.350024 2.153423 2.136528 8.028097 1.113147 3.182128 3.120276 2.838432 2.891577 3.589299 3.601749 5.158681 4.228125 2.974633 4.720601 4.740558 5.252604 4.317152 5.306132 1.801245 0.000000 6.082762 8.917489 2.817740 9.280359 9.776875 2.154921 3.139758 9.455769 3.211263 1.109883 2.168792 4.425379 2.904537 5.633820 4.820272 7.074347 2.990509 4.239664 6.876462 6.216724 4.331656 5.265672 5.320284 4.121990 3.678860 0.000000 5.272437 9.009395 2.854051 9.665479 9.699962 2.154585 3.095515 9.378525 3.206491 1.109774 2.169926 4.427007 2.916479 5.319303 5.210171 7.142822 3.002453 4.258302 6.657806 6.563376 4.349751 5.288506 5.343042 3.720437 4.101453 1.790073 0.000000 5.122072 5.012100 2.737928 5.104086 6.185509 4.446666 2.635869 5.675002 3.751279 4.097346 2.835791 2.166125 5.731815 3.429602 1.093091 3.401424 6.653484 6.417429 3.925111 2.172932 7.963706 7.769703 8.470250 4.564609 3.684054 4.253173 4.960714 0.000000 6.953713 10.858394 4.974904 11.364092 11.486099 2.700847 4.767767 11.473824 4.167335 2.606614 4.137506 6.192095 2.193070 7.124269 6.919132 8.976569 1.094849 3.452989 8.496701 8.322152 2.167994 3.916702 3.442346 4.671529 4.691549 2.453666 2.454182 6.521910 0.000000 4.923318 8.948489 6.061082 9.540280 9.082266 2.714487 4.059520 10.094792 2.578484 4.174898 4.809885 4.965321 2.197702 5.327833 5.969217 7.258301 3.455636 1.095483 6.518675 7.068206 3.917088 2.165515 3.440606 2.363877 2.441210 4.705401 4.723181 6.090845 4.372525 0.000000 2.995001 2.921945 6.029534 4.382795 2.589830 6.687725 4.692181 3.721338 5.345387 6.991002 5.796666 3.466357 7.781697 2.192386 3.925894 2.173571 9.065824 7.848115 1.094072 3.455713 10.202985 9.147354 10.255874 5.032257 5.501035 7.815808 7.453514 5.018932 9.285000 7.043488 0.000000 5.879959 2.957502 4.849525 2.676425 4.431096 6.730767 4.633848 3.683405 5.720342 6.521444 5.134374 3.464238 8.003415 3.929085 2.188781 2.176503 9.058973 8.468385 3.456440 1.093778 10.340041 9.831487 10.703445 6.248559 5.525658 6.773571 7.304256 2.530780 9.000268 7.914739 4.345879 0.000000 8.662384 12.917301 7.429702 13.413920 13.394994 4.614860 6.895741 13.685726 5.939323 4.990919 6.507255 8.294741 3.446987 9.094662 9.093479 11.053027 2.165018 3.917861 10.473759 10.474437 1.096102 3.431928 2.179493 6.212182 6.254935 4.825909 4.842093 8.731934 2.479547 5.013187 11.172236 11.169574 0.000000 7.142212 11.366082 8.188493 11.915444 11.411229 4.619780 6.425910 12.555650 4.959111 5.953095 6.947850 7.426120 3.447706 7.773232 8.394700 9.714977 3.917999 2.165310 8.950840 9.511821 3.432054 1.096073 2.179239 4.735339 4.811592 6.267078 6.291571 8.413954 5.012767 2.474981 9.400816 10.317514 4.343740 0.000000 8.768137 13.166365 8.767482 13.683328 13.394749 5.349815 7.569354 14.185742 6.265774 6.290846 7.640197 8.818186 3.952343 9.388046 9.726537 11.393221 3.449223 3.449162 10.692994 11.001316 2.185167 2.184701 1.094584 6.265293 6.329527 6.343558 6.367937 9.537655 4.344150 4.341536 11.251890 11.757367 2.518732 2.518376 0.000000 7.226603 2.373007 7.422610 2.693200 3.496757 9.707553 7.410734 1.032955 8.598219 9.435903 7.921677 6.060449 11.033720 5.711002 5.318002 3.572942 12.125568 11.457936 4.554507 4.036895 13.442846 12.849186 13.791412 8.784580 8.639542 9.901596 9.950857 5.968788 12.030432 10.807530 4.686974 3.769773 14.284161 13.273431 14.857723 0.000000 6.458487 2.374526 7.715088 3.501651 2.699328 9.671072 7.398219 1.033001 8.482984 9.534938 8.065258 6.037011 10.949245 5.305858 5.681052 3.562942 12.101845 11.267904 4.043270 4.522226 13.378320 12.635454 13.639332 8.450481 8.623911 10.170185 9.954617 6.543802 12.084880 10.557042 3.792519 4.653108 14.259245 12.994043 14.686550 1.730393 0.000000 0.4240180 0.0831679 0.0776689 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= 249 249 249 249 249 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14365 NPrTT= 72519 LenC2= 11509 LenP2D= 36011. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 267 RedAO= T EigKep= 5.61D-04 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 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= 248 250 251 251 251 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1379.11961094739 -1378.95295719056 0.166653756827 -1379.55261842300 -0.599661232446 -1379.56738715449 -0.014768731483 -1379.77343781737 -0.206050662885 -1379.79056295157 -0.017125134200 -1379.79717156724 -0.006608615664 -1379.79759065159 -0.000419084356 -1379.79764633851 -0.000055686919 -1379.79764888970 -0.000002551185 -1379.79764975145 -0.000000861749 -1379.79764981655 -0.000000065104 -1379.79764982968 -0.000000013131 -1379.79764983307 -0.000000003391 -1379.79764983316 -0.000000000086 -1379.79764983317 -0.000000000011 -1379.79764983321 -0.000000000036 -1379.79764983 17 1.367734193193e+03 -7.123122245134e+03 2.428722099340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 235695 IEndB= 235695 NGot= 402653184 MDV= 402505686 LenX= 402505686 LenY= 402433956 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. -6.57993373e-01 3.43871220e-01 4.59380315e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 16 8 8 8 7 7 7 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 -0.010033543 0.003865127 -0.015354951 -0.038648015 0.097416738 0.007094628 0.030640696 0.036234090 0.004033269 0.033780079 -0.084858384 0.143101358 0.042806554 -0.056667445 -0.154296489 -0.047544341 -0.017218961 -0.001220433 -0.017742905 0.025584534 0.000582419 0.028804368 0.040106264 0.004905817 0.017259092 -0.010282790 -0.000851847 0.009383704 0.003827687 0.000349226 -0.010723996 -0.019079153 -0.002619143 0.003674588 -0.004501248 0.005135733 0.035387568 0.012849817 0.000458001 0.009064342 -0.002458245 0.001557934 0.005851367 -0.002251724 0.004298234 -0.052551086 0.010545740 0.000412389 -0.014675324 0.015850327 0.001885046 0.000779888 -0.021366533 -0.002080996 0.009342213 0.000337907 -0.009588661 0.004119341 -0.000930304 0.013254133 -0.003624345 0.004179123 0.000498893 0.000846033 -0.005954072 -0.000617159 -0.016815574 -0.007498934 -0.000502979 -0.001220994 -0.010785487 -0.007411506 -0.001685792 -0.012898944 0.004992573 -0.005974432 0.007843257 0.005129754 -0.005720470 0.008578716 -0.003347667 -0.004848119 0.001485465 0.002031361 0.004103480 0.005276986 0.000395914 0.006954484 -0.001133037 -0.000304607 0.003316293 -0.001929999 -0.004198168 0.005219738 -0.003036168 0.003455667 -0.004621963 0.004275670 0.000533366 -0.000042920 -0.006342505 -0.000687556 -0.005884239 -0.002609570 -0.000183237 -0.004485847 -0.003214827 -0.000297188 -0.004489922 -0.003239119 -0.000543127 0.154296489 0.027756169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1379.87239330782 -1379.87242459917 -0.000031291351 -1379.87242235919 0.000002239986 -1379.87242494246 -0.000002583273 -1379.87242497008 -0.000000027615 -1379.87242498863 -0.000000018556 -1379.87242498941 -0.000000000774 -1379.87242498948 -0.000000000079 -1379.87242498954 -0.000000000053 -1379.87242498950 0.000000000039 -1379.87242499 10 1.365355773985e+03 -7.015810992548e+03 2.376783409132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 235695 IEndB= 235695 NGot= 402653184 MDV= 402505686 LenX= 402505686 LenY= 402433956 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 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 -88.326464 -18.783199 -18.783134 -18.766095 -14.074792 -14.045561 -14.041900 -10.032651 -10.003137 -10.001207 -9.999741 -9.984003 -9.964674 -9.962851 -9.958496 -9.956967 -9.954800 -9.909612 -9.909323 -9.907815 -9.906837 -9.899753 -7.917162 -5.936778 -5.935774 -5.934211 -0.997667 -0.986529 -0.930679 -0.901486 -0.875985 -0.835662 -0.832694 -0.787433 -0.775617 -0.740554 -0.716939 -0.712637 -0.688873 -0.676262 -0.657486 -0.618519 -0.605198 -0.588661 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22.741883 22.772036 31.364744 31.503228 31.546698 41.415871 41.424259 41.539005 191.580571 121.098368 29.118844 29.118795 29.117010 22.044737 22.047501 22.045725 15.956612 15.956268 15.956157 15.958922 15.953031 15.956379 15.953436 15.957183 15.954230 15.954140 15.955911 15.955906 15.954928 15.954964 15.956169 18.407816 17.470032 17.476204 17.477554 2.555523 2.322037 2.095081 2.839619 1.850221 1.905376 1.773066 0.945550 1.522431 1.752672 1.567087 1.510149 1.779508 1.649417 2.240405 1.694501 1.771376 1.649003 1.559868 1.479346 1.536921 1.614573 1.400888 1.415533 1.202443 1.624519 1.589543 1.821915 1.414175 1.403213 1.328928 1.322721 1.331251 1.176826 2.442934 1.699477 1.311255 1.430585 1.305914 1.459881 1.871525 1.425084 1.376723 1.129415 1.407785 0.957594 1.371314 1.417398 1.804783 0.970082 2.050386 1.359987 1.983148 2.337291 1.381275 1.964746 1.828062 2.338981 1.151193 1.498564 2.076436 2.782953 1.536718 1.802664 2.177339 1.580451 2.500854 1.544626 2.734805 2.745271 0.614045 0.726679 0.771057 1.241766 1.052645 1.772803 1.390127 1.333539 1.356992 1.376259 1.710409 1.589114 1.439788 1.678067 1.384913 1.227339 1.258562 1.156424 1.480527 1.452027 1.632771 1.732440 1.914193 1.637736 1.161510 0.969884 1.399736 1.398305 1.339421 1.475530 1.386650 1.664073 1.432039 1.555656 1.703882 1.791962 1.666751 1.661181 1.530189 1.535374 1.554305 1.726053 1.486066 1.805074 1.757827 1.838883 1.765170 1.810971 1.822283 1.963842 2.039332 1.821582 1.779920 1.736948 1.651289 1.792229 2.134491 1.994907 1.730286 1.624727 1.698200 1.919806 1.828649 1.895871 1.913861 2.114774 2.170437 1.834205 2.262141 1.759708 1.366026 1.538508 2.245151 2.027435 2.220113 2.251875 2.439053 2.239474 1.997055 2.183387 2.452701 2.348428 2.225769 3.206041 2.255457 2.463952 2.561777 2.835440 2.040027 2.210878 1.934584 2.303575 2.402082 2.592818 2.489395 2.269649 2.924892 2.388497 2.434341 2.520648 2.554841 2.622224 2.609856 2.489291 2.678321 2.660675 2.471635 2.859713 2.845767 2.844190 2.928782 2.928214 2.724308 2.878093 3.026808 2.916114 3.117836 3.026604 2.891895 3.033876 3.045463 3.029611 2.983874 2.925675 2.943769 2.743989 3.467036 2.622892 2.638048 2.736171 2.603400 2.605223 3.019763 2.865161 2.794463 2.703393 3.020870 4.576030 3.333247 3.560798 3.661460 4.621743 3.954755 5.146957 13.819919 13.869728 13.880677 29.155724 4.167184 57.405133 57.409742 57.408019 57.401956 57.397304 57.405661 57.405530 57.407492 57.390031 57.391319 57.391244 57.392790 57.396967 57.383061 57.381190 80.077932 80.071291 80.071127 105.855498 105.853746 105.843488 495.374156 1.365355773985D+03 PT9659.200S Tue May 9 20:51:09 2017 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 Br S O O O N N N 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 0.066341 1.124187 -0.181399 -0.549737 -0.549944 -0.184872 -0.283722 -0.816081 -0.357389 -0.481321 0.104626 0.618480 0.462178 -0.397485 -0.315383 -0.132552 -0.364310 -0.364101 -0.183972 -0.217373 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1.09991 1.11416 1.13876 1.18201 1.18496 1.22208 1.23738 1.28237 1.29989 1.30251 1.35711 1.38877 1.40189 1.46080 1.50006 1.51666 1.54359 1.68935 5.02029 5.03739 5.08091 7.32208 8.16084 22.24631 22.29574 22.40981 22.48324 22.52039 22.54029 22.55388 22.55564 22.58481 22.60586 22.63297 22.66802 22.68416 22.74188 22.77204 31.36474 31.50323 31.54670 41.41587 41.42426 41.53901 191.58057 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 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0.83080 0.85537 0.86014 1.07053 0.94542 0.96961 0.43479 0.37197 0.21841 1.17436 0.81422 0.74221 0.65613 0.73998 0.86962 0.99440 0.04755 0.08322 0.19472 1.17424 0.81422 0.73143 0.66648 0.89332 0.82125 0.95367 0.12690 0.07390 0.21372 1.17456 0.81402 0.79281 0.25491 0.90472 0.82499 0.74783 0.11245 0.10221 0.15011 1.17435 0.81405 0.76136 0.31695 0.82666 0.83214 0.92020 -0.07723 0.14427 -0.31881 1.17439 0.81415 0.76819 0.28620 0.84729 0.91897 0.81050 -0.08987 -0.12327 0.16247 1.17451 0.81385 0.73965 0.76852 0.89259 0.84216 0.79403 0.14986 0.26246 -0.03650 1.17440 0.81399 0.75896 0.54235 0.91479 0.77677 0.91701 0.03308 0.21293 0.14120 1.17446 0.81387 0.75221 0.59057 0.78355 0.84488 0.94119 -0.05470 0.21347 -0.00122 1.17431 0.81415 0.74604 0.53509 0.90371 0.91516 0.81826 0.00260 0.17762 0.27053 1.17431 0.81415 0.74526 0.53890 0.93271 0.88713 0.81860 0.08534 0.09593 0.26418 1.17436 0.81398 0.75484 0.54045 0.89668 0.78892 0.93929 -0.01252 0.18449 0.11630 1.17437 0.81404 0.75457 0.55281 0.91644 0.76880 0.93470 0.02823 0.17636 0.11373 1.17443 0.81411 0.75494 0.53536 0.92833 0.90823 0.76331 0.09454 0.03253 0.22324 1.17442 0.81411 0.75500 0.53416 0.91319 0.92218 0.76485 -0.02891 0.14743 0.23399 1.17438 0.81421 0.75087 0.52803 0.92771 0.89536 0.79322 0.11849 0.02648 0.23322 0.51117 0.23836 0.51273 0.24326 0.50729 0.23833 0.50705 0.23312 0.50963 0.21086 0.51842 0.24213 0.51857 0.25064 0.50218 0.19298 0.50575 0.20638 0.51631 0.26042 0.51635 0.26045 0.51570 0.25538 0.48462 0.17403 0.48463 0.17434 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 Br S O O O N N N 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 0.056829 0.953865 -0.201081 -0.531084 -0.532664 -0.205253 -0.294613 -0.716652 -0.316417 -0.469136 0.121393 0.606051 0.430996 -0.401138 -0.285471 -0.058280 -0.357472 -0.356521 -0.196781 -0.234043 -0.229027 -0.230428 -0.261966 0.250466 0.244007 0.254379 0.259824 0.279506 0.239452 0.230796 0.304836 0.287871 0.223266 0.223202 0.228915 0.341350 0.341024 0.00000 -6.88283934e-01 3.74902643e-01 -9.46881752e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7494 0.9529 -0.2407 2.0066 -146.4350 -163.5216 -153.0569 17.9497 -5.3308 2.0381 7.9028 -9.1838 1.2809 17.9497 -5.3308 2.0381 -131.5369 -0.9179 42.4227 -122.7113 180.9493 -16.0812 -46.9784 23.6629 1.1771 -6.6049 -13379.9162 -1412.5103 -1278.9875 1095.6152 -387.0763 124.7560 -226.1478 -135.6341 -168.4694 -2796.6815 -2915.6650 -473.0005 72.1694 9.9700 74.4760 0 -1379.872425 5.28E-9 2.657E-5 5.8755604,-6.8278935,0.9523331,13.3451752,-3.9633058,1.5152747 C01 [X(C15H14Br1N3O3S1)] -0.6882839 0.3749026 -0.0946882 @ -0.000000631 -0.000009799 0.000009683 -0.000106894 -0.000018478 0.000016359 0.000002542 0.000008140 -0.000005362 0.000010157 0.000002148 0.000046484 0.000008878 -0.000038312 -0.000037994 -0.000024786 0.000040808 -0.000122227 0.000009693 -0.000024472 -0.000030321 0.000088158 0.000103752 -0.000014593 0.000031259 -0.000007055 0.000025470 0.000046185 0.000001994 0.000034120 -0.000046656 -0.000006999 0.000005319 -0.000007891 -0.000003967 -0.000009509 0.000013141 -0.000012089 0.000038114 -0.000022330 0.000003016 0.000024075 0.000013383 -0.000000672 0.000003156 0.000079226 -0.000021916 -0.000004840 -0.000005115 -0.000001794 -0.000004190 -0.000008518 -0.000000219 0.000002551 -0.000002651 -0.000001046 -0.000003241 -0.000027264 0.000004667 -0.000003088 0.000004237 0.000002908 -0.000003256 0.000000176 0.000002715 0.000001386 0.000005052 0.000001522 0.000000431 -0.000001538 0.000004664 0.000008823 0.000000175 0.000006903 0.000012286 -0.000002326 0.000000565 -0.000002489 0.000002660 -0.000006660 -0.000002311 0.000002610 0.000007192 -0.000001050 0.000000728 0.000000619 -0.000004071 -0.000003798 0.000000150 0.000005115 0.000000793 -0.000000078 0.000005319 -0.000000481 0.000000049 -0.000000450 0.000002741 0.000000572 -0.000003676 -0.000000642 0.000002243 0.000005371 0.000003174 0.000002486 0.000001206 -0.000027510 -0.000030878 -0.000020660 -0.000035938 -0.000012676 0.000028063 382.1477999999998 AuxInfo=1/0/N:23,21,22,17,18,20,15,19,10,9,13,16,14,12,11,1,8,6,7,3,4,5,2/E:(2,3)(4,5)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:37BrSO1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6s7;s6;s3s7s10;s7;s6;s1s12;s12;s2;s13;s13;s14s16;s15s16;s17;s18;s21s22;s9;s9;s10;s10;s15;s17;s18;s19;s20;s21;s22;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000040712 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H14BrN3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 382.1477999999998 0 1 AuxInfo=1/0/N:23,21,22,17,18,20,15,19,10,9,13,16,14,12,11,1,8,6,7,3,4,5,2/E:(2,3)(4,5)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:37BrSO1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6s7;s6;s3s7s10;s7;s6;s1s12;s12;s2;s13;s13;s14s16;s15s16;s17;s18;s21s22;s9;s9;s10;s10;s15;s17;s18;s19;s20;s21;s22;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3921.inp" -scrdir="/scratch/" chk=000040712-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 000040712 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 79 32 16 16 16 14 14 14 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 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 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 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 2 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 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| 0.000167 0.000042 0.109950 0.028271 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.998186e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1893.7993778283 267 615 267 86 86 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 37 37 37 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 0 382.1477999999998 AuxInfo=1/0/N:23,21,22,17,18,20,15,19,10,9,13,16,14,12,11,1,8,6,7,3,4,5,2/E:(2,3)(4,5)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:37BrSO1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6s7;s6;s3s7s10;s7;s6;s1s12;s12;s2;s13;s13;s14s16;s15s16;s17;s18;s21s22;s9;s9;s10;s10;s15;s17;s18;s19;s20;s21;s22;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.681077 0.000000 4.978735 6.841171 0.000000 6.940166 1.627411 7.343208 0.000000 5.565052 1.628211 7.854978 2.875020 0.000000 4.561302 8.314192 3.580237 8.889298 8.847902 0.000000 3.258138 6.105753 2.375070 6.756517 6.758910 2.302900 0.000000 6.299521 1.832770 7.005610 2.777375 2.781491 9.088763 6.792645 0.000000 3.464234 7.024017 3.615890 7.653777 7.460526 1.468237 1.481743 7.933878 0.000000 5.052681 8.370930 2.493526 8.907973 9.108123 1.461031 2.365409 8.896851 2.442162 0.000000 4.329679 6.969112 1.254678 7.528628 7.804397 2.359409 1.407923 7.402381 2.409680 1.531303 0.000000 2.958440 4.679274 2.937185 5.391586 5.371895 3.682190 1.427405 5.422788 2.556435 3.744436 2.494180 0.000000 5.467821 9.529096 4.902611 10.087016 9.956973 1.397481 3.654630 10.394552 2.513310 2.529700 3.720492 4.979561 0.000000 1.954800 4.133606 4.081284 5.200276 4.454534 4.546453 2.505160 4.897414 3.269905 4.803868 3.658316 1.422850 5.722591 0.000000 4.270667 4.143157 3.086388 4.494097 5.201155 4.582518 2.446312 4.884088 3.606187 4.422701 3.060579 1.421007 5.890761 2.445278 0.000000 4.194388 1.885658 5.100616 2.833412 2.830087 6.443124 4.220571 2.913680 5.186353 6.494558 5.115740 2.794011 7.683437 2.403984 2.401161 0.000000 6.671362 10.762290 5.439627 11.286862 11.269687 2.452682 4.731329 11.522527 3.816731 2.949695 4.420147 6.130192 1.427112 6.958262 6.954042 8.893531 0.000000 5.561459 9.722951 6.023584 10.292656 9.959612 2.457607 4.341230 10.770625 2.920421 3.827447 4.783860 5.464413 1.427762 5.984934 6.438089 7.961644 2.454622 0.000000 2.887719 2.820200 5.065669 4.068846 3.063864 5.904695 3.789190 3.690795 4.586099 6.118985 4.860619 2.466780 7.076423 1.409824 2.832152 1.400914 8.333208 7.261058 0.000000 4.786818 2.839670 4.283271 3.114076 4.091413 5.934577 3.749485 3.665065 4.839248 5.817498 4.416853 2.466222 7.218331 2.835578 1.407042 1.402334 8.331163 7.650606 2.473107 0.000000 7.723260 11.984086 6.848124 12.499248 12.408131 3.737513 6.040023 12.820696 4.973355 4.358579 5.819970 7.407892 2.460068 8.158395 8.254324 10.134542 1.409004 2.821788 9.525378 9.611637 0.000000 6.795706 11.068265 7.317317 11.617211 11.241873 3.741099 5.742431 12.155295 4.329822 4.990184 6.098992 6.872020 2.460780 7.353004 7.828605 9.334616 2.821957 1.409419 8.611194 9.033425 2.435033 0.000000 7.793503 12.139292 7.688250 12.666103 12.411967 4.255232 6.480600 13.126234 5.196927 5.221039 6.550741 7.743622 2.857758 8.346678 8.653740 10.347809 2.457355 2.457262 9.665046 9.940442 1.414524 1.414115 0.000000 2.757961 7.102968 4.353772 7.912936 7.306624 2.143109 2.150942 8.022859 1.107577 3.216360 3.194895 2.927859 2.847185 3.146811 4.194816 5.330654 4.192321 2.904864 4.466640 5.271088 5.204789 4.245893 5.243936 0.000000 4.075010 6.910944 4.244527 7.360093 7.350025 2.153423 2.136527 8.028097 1.113147 3.182127 3.120276 2.838433 2.891576 3.589300 3.601749 5.158681 4.228124 2.974633 4.720601 4.740558 5.252603 4.317152 5.306132 1.801245 0.000000 6.082762 8.917490 2.817740 9.280360 9.776875 2.154921 3.139758 9.455769 3.211263 1.109884 2.168792 4.425380 2.904537 5.633820 4.820272 7.074347 2.990508 4.239664 6.876463 6.216724 4.331656 5.265672 5.320284 4.121990 3.678860 0.000000 5.272437 9.009395 2.854051 9.665479 9.699962 2.154585 3.095515 9.378524 3.206490 1.109774 2.169925 4.427007 2.916478 5.319302 5.210170 7.142821 3.002452 4.258302 6.657806 6.563375 4.349752 5.288506 5.343041 3.720436 4.101453 1.790073 0.000000 5.122072 5.012100 2.737929 5.104086 6.185508 4.446666 2.635869 5.675001 3.751279 4.097346 2.835791 2.166125 5.731815 3.429603 1.093090 3.401423 6.653485 6.417430 3.925111 2.172932 7.963707 7.769703 8.470250 4.564609 3.684054 4.253173 4.960714 0.000000 6.953713 10.858394 4.974903 11.364092 11.486098 2.700846 4.767767 11.473824 4.167335 2.606614 4.137505 6.192095 2.193070 7.124269 6.919131 8.976568 1.094849 3.452989 8.496701 8.322151 2.167995 3.916703 3.442346 4.671528 4.691549 2.453665 2.454181 6.521910 0.000000 4.923317 8.948489 6.061082 9.540280 9.082266 2.714487 4.059519 10.094791 2.578484 4.174897 4.809885 4.965321 2.197701 5.327833 5.969217 7.258301 3.455636 1.095482 6.518674 7.068206 3.917087 2.165515 3.440606 2.363877 2.441210 4.705401 4.723180 6.090845 4.372525 0.000000 2.995001 2.921945 6.029535 4.382795 2.589829 6.687726 4.692182 3.721338 5.345387 6.991001 5.796667 3.466358 7.781697 2.192387 3.925894 2.173571 9.065824 7.848115 1.094072 3.455713 10.202985 9.147354 10.255874 5.032258 5.501036 7.815809 7.453515 5.018932 9.285000 7.043488 0.000000 5.879960 2.957502 4.849526 2.676424 4.431095 6.730768 4.633848 3.683405 5.720342 6.521444 5.134375 3.464238 8.003415 3.929085 2.188781 2.176502 9.058974 8.468385 3.456441 1.093778 10.340041 9.831487 10.703445 6.248560 5.525658 6.773572 7.304256 2.530780 9.000268 7.914739 4.345879 0.000000 8.662384 12.917301 7.429702 13.413921 13.394994 4.614860 6.895741 13.685726 5.939324 4.990919 6.507255 8.294742 3.446987 9.094662 9.093479 11.053027 2.165018 3.917862 10.473759 10.474437 1.096103 3.431929 2.179493 6.212182 6.254935 4.825909 4.842093 8.731934 2.479547 5.013187 11.172237 11.169575 0.000000 7.142212 11.366083 8.188493 11.915444 11.411228 4.619779 6.425909 12.555649 4.959111 5.953095 6.947849 7.426120 3.447706 7.773231 8.394699 9.714976 3.917998 2.165310 8.950840 9.511821 3.432053 1.096072 2.179239 4.735339 4.811592 6.267077 6.291570 8.413954 5.012767 2.474981 9.400817 10.317514 4.343740 0.000000 8.768136 13.166365 8.767482 13.683328 13.394748 5.349815 7.569353 14.185742 6.265774 6.290846 7.640197 8.818186 3.952343 9.388046 9.726537 11.393221 3.449223 3.449161 10.692994 11.001315 2.185166 2.184701 1.094584 6.265293 6.329526 6.343558 6.367937 9.537655 4.344151 4.341536 11.251890 11.757367 2.518732 2.518375 0.000000 7.226603 2.373007 7.422610 2.693200 3.496757 9.707553 7.410735 1.032954 8.598218 9.435902 7.921678 6.060449 11.033720 5.711002 5.318003 3.572942 12.125568 11.457936 4.554507 4.036896 13.442846 12.849187 13.791412 8.784580 8.639542 9.901596 9.950857 5.968788 12.030432 10.807530 4.686974 3.769773 14.284161 13.273431 14.857723 0.000000 6.458487 2.374526 7.715088 3.501651 2.699329 9.671073 7.398219 1.033001 8.482984 9.534937 8.065258 6.037010 10.949244 5.305858 5.681053 3.562942 12.101845 11.267904 4.043270 4.522226 13.378320 12.635454 13.639332 8.450481 8.623912 10.170185 9.954617 6.543802 12.084880 10.557041 3.792519 4.653108 14.259245 12.994043 14.686550 1.730392 0.000000 C15H14BrN3O3S 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 0 382.1477999999998 AuxInfo=1/0/N:23,21,22,17,18,20,15,19,10,9,13,16,14,12,11,1,8,6,7,3,4,5,2/E:(2,3)(4,5)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1,22.1/rA:37BrSO1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6s7;s6;s3s7s10;s7;s6;s1s12;s12;s2;s13;s13;s14s16;s15s16;s17;s18;s21s22;s9;s9;s10;s10;s15;s17;s18;s19;s20;s21;s22;s23;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4240180 0.0831679 0.0776689 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= 14365 NPrTT= 72519 LenC2= 11509 LenP2D= 36011. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 267 RedAO= T EigKep= 5.61D-04 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 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= 251 251 251 251 251 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1379.15015114274 -1378.15839183070 0.991759312036 -1379.18704485543 -1.028653024724 -1379.63332015967 -0.446275304247 -1379.80553405068 -0.172213891001 -1379.84059826232 -0.035064211645 -1379.86659083119 -0.025992568864 -1379.87152620268 -0.004935371492 -1379.87227556339 -0.000749360717 -1379.87235591087 -0.000080347479 -1379.87238141169 -0.000025500816 -1379.87238403578 -0.000002624094 -1379.87238438321 -0.000000347424 -1379.87238443276 -0.000000049549 -1379.87238444116 -0.000000008399 -1379.87238444205 -0.000000000891 -1379.87238444225 -0.000000000206 -1379.87238444221 0.000000000042 -1379.87238444 18 1.365355885407e+03 -7.015811477851e+03 2.376783830173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 236131 IEndB= 236131 NGot= 402653184 MDV= 402505250 LenX= 402505250 LenY= 402433520 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652543 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= 690000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 113 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 6.01D+02 1.11D+01. AX will form 113 AO Fock derivatives at one time. 113 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.57D+02 3.25D+00. 113 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 8.76D-01 1.29D-01. 111 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 4.85D-04 2.00D-03. 99 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.56D-07 3.98D-05. 17 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 2.45D-11 4.86D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 4.06D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 569 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.356 14.851 215.578 -5.158 14.917 158.497 538.698 27.648 502.717 -23.930 35.035 322.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5373.400S Tue May 9 21:14:03 2017 -88.32646 -18.78319 -18.78313 -18.76610 -14.07478 -14.04556 -14.04189 -10.03265 -10.00313 -10.00120 -9.99974 -9.98400 -9.96467 -9.96285 -9.95850 -9.95696 -9.95480 -9.90961 -9.90933 -9.90782 -9.90684 -9.89975 -7.91716 -5.93677 -5.93577 -5.93420 -0.99766 -0.98653 -0.93068 -0.90148 -0.87598 -0.83566 -0.83269 -0.78742 -0.77562 -0.74055 -0.71694 -0.71263 -0.68887 -0.67626 -0.65748 -0.61852 -0.60519 -0.58866 -0.56098 -0.54689 -0.53418 -0.50541 -0.50016 -0.49439 -0.48524 -0.47702 -0.46527 -0.46005 -0.44746 -0.43858 -0.43393 -0.42107 -0.41945 -0.41301 -0.40759 -0.39809 -0.39199 -0.39062 -0.38321 -0.37841 -0.37083 -0.36527 -0.35646 -0.33060 -0.32056 -0.31475 -0.30490 -0.28984 -0.28855 -0.28426 -0.26799 -0.26564 -0.26151 -0.25790 -0.25503 -0.24985 -0.23726 -0.23483 -0.22899 -0.17917 -0.10538 -0.10184 -0.08585 -0.07305 -0.05360 -0.04003 -0.03306 -0.02510 -0.01908 -0.00415 0.02573 0.03060 0.03510 0.04502 0.04893 0.05898 0.07669 0.08184 0.09203 0.09829 0.10092 0.10722 0.11251 0.11726 0.12436 0.13133 0.13209 0.13788 0.14660 0.15308 0.15667 0.16613 0.17500 0.18311 0.19385 0.19806 0.20313 0.21077 0.21681 0.23028 0.23343 0.25099 0.25282 0.25937 0.26626 0.27009 0.27621 0.28442 0.29198 0.30115 0.30774 0.31774 0.32016 0.32568 0.32961 0.33030 0.33391 0.34163 0.34954 0.35389 0.36266 0.36418 0.37047 0.37347 0.37785 0.38129 0.38684 0.38924 0.39518 0.39925 0.40116 0.40750 0.41237 0.41701 0.42420 0.42872 0.43254 0.44053 0.44285 0.45303 0.46520 0.47156 0.48096 0.48282 0.49039 0.50142 0.51437 0.52218 0.53033 0.53846 0.54439 0.56799 0.56951 0.57681 0.58307 0.59530 0.60620 0.62388 0.63365 0.63951 0.65101 0.65681 0.66842 0.68470 0.69780 0.69934 0.70906 0.73847 0.75143 0.77329 0.78397 0.78979 0.79996 0.81298 0.81614 0.82376 0.83918 0.86190 0.86859 0.88580 0.89690 0.91112 0.92215 0.92961 0.95042 0.95650 0.96262 0.97537 0.97912 0.99739 1.00776 1.02020 1.02406 1.05966 1.07093 1.07952 1.09991 1.11415 1.13880 1.18200 1.18495 1.22211 1.23742 1.28235 1.29989 1.30251 1.35713 1.38878 1.40190 1.46081 1.50006 1.51668 1.54360 1.68933 5.02030 5.03740 5.08094 7.32210 8.16081 22.24631 22.29574 22.40981 22.48324 22.52039 22.54029 22.55387 22.55564 22.58481 22.60587 22.63297 22.66803 22.68416 22.74189 22.77203 31.36475 31.50324 31.54670 41.41588 41.42426 41.53900 191.58058 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 Br S O O O N N N 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 0.056865 0.953923 -0.201064 -0.531091 -0.532689 -0.205301 -0.294650 -0.716635 -0.316239 -0.468963 0.121351 0.605971 0.430878 -0.401082 -0.285463 -0.058527 -0.357598 -0.356366 -0.196706 -0.233890 -0.228946 -0.230413 -0.262002 0.250447 0.244030 0.254360 0.259805 0.279452 0.239434 0.230754 0.304809 0.287852 0.223228 0.223194 0.228922 0.341338 0.341012 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 N C C C C C C C C C C C C C C C 0.056865 0.953923 -0.201064 -0.531091 -0.532689 -0.205301 -0.294650 -0.034285 0.178237 0.045202 0.121351 0.605971 0.430878 -0.401082 -0.006012 -0.058527 -0.118164 -0.125612 0.108103 0.053962 -0.005718 -0.007219 -0.033080 -0.00003 6.94076052e-01 -1.05252183e-01 -3.61563569e-01 3.53356224e+02 1.48505350e+01 2.15578187e+02 -5.15828841e+00 1.49172716e+01 1.58496984e+02 -7.9802 -0.0611 -0.0462 0.0013 1.3181 4.4708 13.0822 18.3909 30.6075 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6781 18.3030 30.6039 33.4660 63.2097 74.0426 89.3568 94.2815 96.5064 129.6558 136.6750 161.2828 167.1280 175.1451 203.0782 209.4614 224.4354 251.8992 270.3997 297.7820 309.3534 330.7406 377.5071 383.8438 412.9106 419.9868 449.5759 460.2339 469.2491 493.4579 503.5584 557.0782 593.2347 594.5520 613.5224 634.3047 640.4315 691.6502 694.6697 733.0701 753.8396 754.5017 790.1134 806.5566 809.8446 835.7771 836.9755 868.3238 902.0965 910.2021 931.9844 956.2431 967.8234 974.1559 978.0997 993.6529 1013.0776 1023.6955 1033.2626 1065.7967 1074.9143 1081.7798 1089.8721 1117.2596 1143.3766 1162.4550 1173.4374 1179.2238 1197.3584 1199.7409 1230.6019 1255.9450 1306.9594 1310.1119 1339.4140 1362.3421 1373.9130 1382.5823 1387.1448 1401.2707 1452.4861 1462.5657 1481.1577 1505.4362 1521.3337 1532.5481 1576.4408 1580.8007 1582.1352 1626.3878 1661.8777 2916.8209 2949.7943 2988.2841 2991.9226 3124.9519 3129.9565 3145.9868 3152.1394 3164.3049 3164.8083 3169.3393 3183.1793 3374.4615 3542.9316 6.6116 9.1453 5.6194 5.5315 6.7695 5.8080 5.4156 7.3622 1.8089 3.4831 2.8080 8.8684 5.2567 3.8324 5.9178 7.2785 5.1386 5.6661 2.7594 8.7037 7.9482 7.8383 7.2848 5.5693 2.9161 8.6914 3.6155 3.9058 4.5693 5.2659 2.7148 4.8482 3.9523 3.7499 6.3803 7.0228 7.1029 1.8377 6.4860 4.0952 1.8411 4.0325 1.9595 8.8857 1.2646 2.6909 2.0505 1.4910 1.4954 3.5620 5.7059 1.3619 1.4151 4.8782 1.3021 4.6777 1.7638 6.0369 2.0020 2.0096 1.7225 1.4660 1.6522 4.2136 1.3676 1.1013 1.0542 1.0508 2.2165 1.4975 2.6935 1.7820 1.9302 1.8003 1.4291 4.8213 4.7352 4.0828 3.2608 2.0741 2.4979 2.7814 1.1310 2.5818 1.1669 1.0852 8.8328 6.5914 6.2962 6.0775 11.8456 1.0664 1.0575 1.0981 1.1014 1.0844 1.0873 1.0922 1.0952 1.0896 1.0926 1.1011 1.0973 1.0414 1.1008 0.0006 0.0018 0.0031 0.0037 0.0159 0.0188 0.0255 0.0386 0.0099 0.0345 0.0309 0.1359 0.0865 0.0693 0.1438 0.1881 0.1525 0.2118 0.1189 0.4547 0.4482 0.5052 0.6117 0.4835 0.2929 0.9033 0.4305 0.4874 0.5928 0.7555 0.4056 0.8865 0.8195 0.7810 1.4150 1.6648 1.7164 0.5180 1.8441 1.2966 0.6164 1.3525 0.7207 3.4057 0.4887 1.1075 0.8463 0.6624 0.7170 1.7387 2.9201 0.7337 0.7809 2.7275 0.7340 2.7212 1.0666 3.7274 1.2593 1.3450 1.1727 1.0108 1.1563 3.0989 1.0534 0.8768 0.8553 0.8610 1.8722 1.2699 2.4033 1.6561 1.9425 1.8206 1.5106 5.2721 5.2663 4.5983 3.6968 2.3996 3.1050 3.5054 1.4619 3.4474 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