Gaussian 09 GINC-KIMIK2020 CBGUSER 000193020 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.02139999999986 0 1 AuxInfo=1/0/N:13,9,17,11,14,18,10,16,15,12,1,8,7,2,5,6,3,4/E:(15,16)(17,18)/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:27BrO1O1O1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s7s10;s10;s12;s2s11;s8s14;s13s16;s1s15;s9;s9;s11;s11;s13;s14;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28041.inp" -scrdir="/scratch/" chk=000193020.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000193020 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 79 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 11 12 13 13 14 14 15 16 17 18 18 18 15 7 7 8 8 12 16 10 11 19 20 12 13 15 21 22 14 17 23 16 24 18 17 25 26 27 1.9416 1.2076 1.2182 1.2185 1.2185 1.2172 1.4824 1.4812 1.4985 1.5341 1.1164 1.117 1.4125 1.411 1.5129 1.1094 1.1181 1.4066 1.388 1.0944 1.3951 1.105 1.5168 1.4094 1.0986 1.1102 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 5 5 6 10 10 10 11 11 19 9 9 12 9 9 9 15 15 21 7 7 10 10 10 17 12 12 16 2 2 11 8 8 14 13 13 16 1 1 1 15 15 26 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 12 12 6 16 16 11 19 20 19 20 20 12 13 13 15 21 22 21 22 22 10 14 14 17 23 23 16 24 24 11 18 18 14 17 17 16 25 25 15 26 27 26 27 27 124.8551 116.6713 118.471 125.593 117.0604 117.3464 111.1995 111.422 111.0373 108.9491 109.7055 104.2916 123.4971 118.3353 118.1663 111.2553 111.3118 108.9268 108.918 110.9066 105.375 122.7432 116.2627 120.9921 121.5311 119.0258 119.4429 119.2024 120.3586 120.4388 123.3362 120.7311 115.8922 119.7466 119.401 120.8524 119.2501 121.2625 119.4874 110.1022 107.804 108.3204 110.5129 112.4921 107.4509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 5 6 6 11 11 19 19 20 20 10 10 10 19 19 19 20 20 20 9 9 13 13 9 9 12 12 9 9 21 21 22 22 7 7 10 10 10 10 23 23 12 12 24 24 2 2 2 11 11 11 8 8 14 14 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 12 12 12 12 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 18 18 17 17 17 17 10 14 10 14 14 17 14 17 12 13 12 13 12 13 15 21 22 15 21 22 15 21 22 7 14 7 14 17 23 17 23 2 18 2 18 2 18 16 24 16 24 16 25 16 25 8 17 8 17 1 26 27 1 26 27 13 25 13 25 160.7497 -18.7437 -19.8111 160.6955 179.1195 -0.7762 -1.0501 179.0542 85.7336 -94.6964 -36.0235 143.5465 -151.8096 27.7605 157.9223 36.2428 -79.5193 -78.8918 159.4287 43.6666 34.6993 -86.9802 157.2577 -0.5782 178.8919 179.8511 -0.6788 -179.4708 0.3805 0.1225 179.9738 -16.102 166.2031 106.9606 -70.7343 -137.5117 44.7934 -179.5606 0.5854 0.9364 -178.9176 0.1662 -179.9365 -179.6845 0.2128 179.4687 -0.6372 -0.6775 179.2167 111.3353 -7.6491 -127.7462 -70.9051 170.1105 50.0134 179.9885 0.0894 0.094 -179.8051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 7875 NPrTT= 40576 LenC2= 6955 LenP2D= 23006. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 4.00D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00457 0.00480 0.00527 0.00618 0.01026 0.01478 0.01645 0.01754 0.02013 0.02063 0.02090 0.02106 0.02142 0.02619 0.02671 0.04126 0.04570 0.05352 0.05598 0.06171 0.07522 0.09278 0.09345 0.09693 0.09817 0.12843 0.13116 0.14990 0.15829 0.16001 0.16007 0.16018 0.16294 0.20014 0.20470 0.22117 0.22456 0.22874 0.23729 0.24747 0.24845 0.24998 0.25006 0.25010 0.25127 0.25255 0.27109 0.29531 0.30129 0.31136 0.31753 0.31802 0.32093 0.32480 0.32598 0.32702 0.33072 0.33218 0.33296 0.33839 0.34320 0.35021 0.37634 0.41233 0.42786 0.44413 0.45680 0.47083 0.57393 0.67376 0.96003 0.96109 0.96639 1.00699 RFO step: Lambda=-2.13380701D-07. 1 2 3 0.00159906 0.00000203 0.00000000 0.00000111 0.00000048 0.00000048 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 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 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 3.83501 2.37789 2.43450 2.44069 2.43817 2.43525 2.81661 2.80970 2.86802 2.92897 2.08265 2.08739 2.69512 2.69026 2.88807 2.10094 2.08702 2.66532 2.65503 2.06983 2.65109 2.06528 2.88714 2.66872 2.06563 2.07599 2.08142 2.16381 2.05308 2.06611 2.17470 2.05082 2.05767 1.96122 1.94993 1.90270 1.88616 1.88872 1.87209 2.19688 2.06074 2.02533 1.95677 1.93115 1.93082 1.86431 1.91746 1.85975 2.12701 2.01137 2.14479 2.14212 2.05972 2.08129 2.06266 2.10958 2.11094 2.14373 2.09639 2.04243 2.07622 2.08301 2.12393 2.06719 2.12906 2.08688 1.90324 1.84977 1.83425 1.93622 1.97236 1.96014 2.69753 -0.43789 -0.46354 2.68422 3.13014 -0.00483 -0.01185 3.13636 1.57991 -1.58609 -0.54361 2.57358 -2.60958 0.50760 2.88730 0.80803 -1.24890 -1.23640 2.96751 0.91058 0.78552 -1.29374 2.93251 -0.02468 3.11026 3.14088 -0.00736 -3.13436 -0.00392 -0.01479 3.11566 -0.26876 2.91097 1.84938 -1.25407 -2.42327 0.75646 -3.12299 0.01940 0.02485 -3.11595 0.01836 -3.13495 -3.11195 0.01792 3.12729 -0.02109 -0.01510 3.11971 1.84579 -0.18508 -2.40439 -1.33285 2.91946 0.70015 3.13511 0.00494 0.00032 -3.12984 -0.00001 -0.00010 -0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00004 -0.00002 -0.00006 -0.00005 0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00005 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00005 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00009 0.00004 0.00002 -0.00001 0.00006 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00005 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00005 -0.00002 -0.00005 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00002 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00010 -0.00003 0.00004 0.00003 -0.00002 0.00005 0.00002 0.00001 -0.00005 -0.00003 0.00001 -0.00004 0.00004 -0.00005 0.00000 0.00000 0.00001 -0.00002 0.00005 -0.00011 0.00007 0.00013 -0.00008 -0.00005 -0.00008 -0.00001 0.00012 -0.00011 0.00007 0.00001 0.00007 -0.00007 -0.00001 -0.00001 -0.00005 -0.00006 0.00005 0.00005 0.00003 0.00012 -0.00012 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00009 -0.00004 -0.00006 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00007 0.00008 -0.00002 -0.00005 -0.00002 -0.00101 -0.00125 -0.00082 -0.00107 -0.00021 -0.00031 0.00006 -0.00004 -0.00067 -0.00087 -0.00046 -0.00066 -0.00055 -0.00075 0.00022 0.00019 0.00023 0.00007 0.00005 0.00008 0.00006 0.00004 0.00007 -0.00063 -0.00036 -0.00043 -0.00016 0.00025 0.00005 0.00007 -0.00013 -0.00056 -0.00058 -0.00059 -0.00061 -0.00051 -0.00053 0.00039 0.00029 0.00014 0.00004 0.00005 -0.00012 0.00024 0.00008 -0.00012 -0.00002 -0.00002 0.00008 -0.00009 -0.00013 -0.00005 -0.00006 -0.00010 -0.00002 0.00003 0.00019 -0.00007 0.00009 -0.00030 -0.00016 -0.00007 -0.00004 -0.00009 -0.00005 0.00030 0.00024 0.00002 0.00004 -0.00006 0.00001 0.00002 -0.00004 -0.00002 -0.00008 0.00008 0.00009 0.00007 -0.00001 0.00012 -0.00011 0.00013 -0.00013 -0.00001 -0.00001 0.00001 -0.00011 0.00007 0.00004 -0.00019 0.00016 0.00002 -0.00030 0.00009 0.00003 0.00007 0.00028 -0.00015 -0.00007 0.00005 0.00003 0.00011 0.00024 -0.00007 0.00021 -0.00038 -0.00012 -0.00002 -0.00006 0.00008 -0.00006 0.00011 -0.00006 -0.00021 0.00024 -0.00003 -0.00020 0.00019 0.00000 -0.00008 -0.00007 0.00015 0.00001 0.00001 -0.00001 0.00008 -0.00007 0.00005 0.00003 -0.00002 -0.00007 0.00079 -0.00004 0.00087 0.00004 0.00048 0.00032 0.00014 -0.00001 -0.00045 0.00014 -0.00039 0.00020 -0.00027 0.00032 0.00109 0.00058 0.00063 0.00105 0.00055 0.00059 0.00105 0.00055 0.00060 -0.00072 0.00017 -0.00130 -0.00041 0.00000 -0.00012 0.00053 0.00042 0.00330 0.00333 0.00380 0.00384 0.00358 0.00362 0.00089 0.00061 0.00004 -0.00023 -0.00028 0.00004 -0.00017 0.00016 0.00007 0.00023 0.00035 0.00050 -0.00044 -0.00042 -0.00034 -0.00048 -0.00046 -0.00038 0.00005 -0.00027 -0.00011 -0.00043 -0.00023 -0.00014 -0.00005 -0.00002 -0.00007 -0.00003 0.00029 0.00022 0.00000 -0.00006 -0.00009 0.00005 0.00005 -0.00005 0.00003 -0.00006 0.00009 0.00005 0.00004 0.00000 0.00008 -0.00006 0.00009 -0.00014 -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 0.00011 -0.00006 0.00008 -0.00003 -0.00038 0.00008 0.00015 -0.00004 0.00035 -0.00015 0.00000 -0.00001 0.00002 0.00010 0.00019 -0.00013 0.00026 -0.00033 -0.00010 0.00010 -0.00018 0.00009 -0.00006 0.00010 -0.00005 -0.00021 0.00023 -0.00002 -0.00010 0.00016 -0.00006 -0.00008 -0.00008 0.00016 0.00000 0.00000 0.00000 0.00003 0.00000 0.00013 0.00002 -0.00007 -0.00009 -0.00022 -0.00130 0.00005 -0.00103 0.00026 0.00001 0.00020 -0.00005 -0.00112 -0.00073 -0.00085 -0.00046 -0.00082 -0.00043 0.00130 0.00077 0.00085 0.00113 0.00060 0.00068 0.00112 0.00059 0.00067 -0.00135 -0.00019 -0.00173 -0.00057 0.00024 -0.00006 0.00059 0.00029 0.00274 0.00275 0.00321 0.00322 0.00307 0.00308 0.00128 0.00091 0.00018 -0.00019 -0.00024 -0.00008 0.00007 0.00023 -0.00004 0.00021 0.00033 0.00058 -0.00052 -0.00055 -0.00038 -0.00054 -0.00056 -0.00040 0.00007 -0.00009 -0.00018 -0.00034 3.83477 2.37776 2.43445 2.44067 2.43809 2.43522 2.81691 2.80993 2.86802 2.92892 2.08256 2.08744 2.69517 2.69021 2.88811 2.10088 2.08711 2.66536 2.65507 2.06983 2.65118 2.06521 2.88723 2.66859 2.06562 2.07599 2.08142 2.16375 2.05304 2.06622 2.17464 2.05090 2.05764 1.96084 1.95001 1.90285 1.88612 1.88907 1.87194 2.19688 2.06073 2.02535 1.95687 1.93134 1.93069 1.86458 1.91713 1.85966 2.12711 2.01119 2.14488 2.14207 2.05982 2.08125 2.06245 2.10981 2.11092 2.14363 2.09655 2.04237 2.07615 2.08293 2.12409 2.06719 2.12907 2.08688 1.90327 1.84977 1.83438 1.93623 1.97229 1.96005 2.69731 -0.43919 -0.46349 2.68319 3.13040 -0.00482 -0.01165 3.13631 1.57880 -1.58682 -0.54446 2.57311 -2.61040 0.50717 2.88861 0.80881 -1.24804 -1.23528 2.96811 0.91126 0.78664 -1.29316 2.93318 -0.02604 3.11007 3.13915 -0.00793 -3.13412 -0.00398 -0.01419 3.11595 -0.26602 2.91372 1.85259 -1.25085 -2.42020 0.75955 -3.12171 0.02030 0.02503 -3.11614 0.01813 -3.13503 -3.11188 0.01816 3.12724 -0.02088 -0.01477 3.12029 1.84527 -0.18562 -2.40477 -1.33339 2.91890 0.69975 3.13518 0.00486 0.00014 -3.13018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000025 0.008051 0.001599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.888710e-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 1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 11 12 13 13 14 14 15 16 17 18 18 18 15 7 7 8 8 12 16 10 11 19 20 12 13 15 21 22 14 17 23 16 24 18 17 25 26 27 2.0294 1.2583 1.2883 1.2916 1.2902 1.2887 1.4905 1.4868 1.5177 1.5499 1.1021 1.1046 1.4262 1.4236 1.5283 1.1118 1.1044 1.4104 1.405 1.0953 1.4029 1.0929 1.5278 1.4122 1.0931 1.0986 1.1014 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 4 5 5 6 10 10 10 11 11 19 9 9 12 9 9 9 15 15 21 7 7 10 10 10 17 12 12 16 2 2 11 8 8 14 13 13 16 1 1 1 15 15 26 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 12 12 6 16 16 11 19 20 19 20 20 12 13 13 15 21 22 21 22 22 10 14 14 17 23 23 16 24 24 11 18 18 14 17 17 16 25 25 15 26 27 26 27 27 123.9774 117.6329 118.3795 124.601 117.5032 117.8958 112.3695 111.7228 109.0165 108.0691 108.2159 107.2627 125.8718 118.0718 116.0429 112.1146 110.6465 110.6279 106.8171 109.8625 106.5561 121.8687 115.243 122.8873 122.7345 118.0131 119.2493 118.1819 120.87 120.9481 122.8269 120.1142 117.0229 118.9589 119.3479 121.6921 118.441 121.9863 119.5693 109.0477 105.9842 105.0949 110.937 113.0078 112.3077 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 4 5 5 6 6 11 11 19 19 20 20 10 10 10 19 19 19 20 20 20 9 9 13 13 9 9 12 12 9 9 21 21 22 22 7 7 10 10 10 10 23 23 12 12 24 24 2 2 2 11 11 11 8 8 14 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 12 12 12 12 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 18 18 17 17 17 10 14 10 14 14 17 14 17 12 13 12 13 12 13 15 21 22 15 21 22 15 21 22 7 14 7 14 17 23 17 23 2 18 2 18 2 18 16 24 16 24 16 25 16 25 8 17 8 17 1 26 27 1 26 27 13 25 13 154.5571 -25.0892 -26.5591 153.7946 179.3436 -0.277 -0.6791 179.7003 90.5224 -90.8761 -31.1464 147.4551 -149.5181 29.0834 165.4303 46.297 -71.5565 -70.8407 170.026 52.1725 45.0072 -74.1261 168.0204 -1.4143 178.2048 179.9592 -0.4218 -179.5859 -0.2245 -0.8472 178.5142 -15.3989 166.7864 105.9618 -71.8529 -138.8431 43.3422 -178.934 1.1114 1.4237 -178.5309 1.0522 -179.6194 -178.3016 1.0268 179.1802 -1.2084 -0.8653 178.7461 105.7561 -10.6042 -137.7615 -76.3667 167.2729 40.1157 179.6283 0.2832 0.0184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 308.02139999999986 AuxInfo=1/0/N:13,9,17,11,14,18,10,16,15,12,1,8,7,2,5,6,3,4/E:(15,16)(17,18)/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:27BrO1O1O1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s7s10;s10;s12;s2s11;s8s14;s13s16;s1s15;s9;s9;s11;s11;s13;s14;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.691420 0.000000 6.599856 6.745114 0.000000 4.492601 4.822047 2.160007 0.000000 10.365749 8.787436 6.161771 7.012960 0.000000 10.032644 9.113077 4.792572 6.165603 2.166254 0.000000 5.638714 5.560512 1.218244 1.218516 6.005918 5.018553 0.000000 9.615439 8.337869 4.998626 6.006856 1.218511 1.217156 4.940127 0.000000 4.599071 2.785313 4.216888 2.737399 6.422514 6.459955 3.041301 5.792916 0.000000 5.737131 4.172556 3.583398 2.856204 4.965772 4.978106 2.541219 4.295814 1.498457 0.000000 3.412668 2.399034 4.801304 2.960606 7.143092 7.147519 3.590618 6.518515 1.534106 2.502283 0.000000 6.157648 5.310974 2.302840 2.324798 4.722744 4.140663 1.482447 3.775013 2.564494 1.412467 3.347673 0.000000 6.762508 4.687943 4.710860 4.249568 4.117768 4.721241 3.807906 3.765606 2.498645 1.410973 3.360533 2.422268 0.000000 7.445117 6.578866 2.684579 3.535827 3.565608 2.735680 2.453888 2.488126 3.848655 2.453505 4.591401 1.406608 2.803079 0.000000 2.845200 1.207642 6.123736 4.118881 8.451079 8.607694 4.928314 7.915189 2.514985 3.805028 1.512899 4.782295 4.483663 6.055093 0.000000 8.230580 6.884988 4.072072 4.717080 2.306679 2.309037 3.743478 1.481170 4.312040 2.814668 5.082652 2.416563 2.413422 1.395117 6.471714 0.000000 7.937684 6.066157 4.919294 5.014457 2.731178 3.577145 4.285089 2.495969 3.790938 2.442485 4.583448 2.804259 1.387994 2.439145 5.802115 1.409387 0.000000 1.941639 2.373029 6.964164 4.877973 9.536089 9.603053 5.823453 8.977220 3.893098 5.060059 2.567840 5.863222 5.756331 7.101007 1.516823 7.581048 6.992955 0.000000 4.489897 3.105704 3.841580 2.274432 7.054802 6.837694 2.760607 6.310915 1.116444 2.171141 2.170779 2.775005 3.366638 4.142063 2.916836 4.851850 4.550637 4.204584 0.000000 5.092770 2.371687 5.191686 3.798635 6.711975 7.045250 4.063954 6.247115 1.117021 2.166753 2.181018 3.437432 2.634052 4.587216 2.589126 4.799265 4.003016 4.098630 1.763488 0.000000 4.017281 3.028168 5.181832 3.603085 6.645527 6.815130 4.006695 6.121502 2.195789 2.614816 1.109437 3.480690 3.106197 4.492220 2.146644 4.769961 4.188501 2.905938 3.084842 2.722878 0.000000 2.932850 3.208851 4.247900 2.268909 7.459228 7.145159 3.110267 6.690777 2.171743 2.912022 1.118130 3.291726 4.013047 4.551958 2.178617 5.298620 5.085110 2.748989 2.392164 3.073205 1.771684 0.000000 6.801628 4.236024 5.684262 4.950614 4.781918 5.685830 4.699265 4.642895 2.677771 2.164929 3.429762 3.413886 1.094368 3.897434 4.234685 3.405920 2.148835 5.540585 3.650855 2.387032 3.135985 4.312706 0.000000 7.979456 7.485625 2.371223 3.828603 3.916669 2.439906 2.647910 2.710446 4.745688 3.454409 5.413734 2.184213 3.908053 1.105025 6.896966 2.174736 3.441957 7.851787 4.875725 5.560662 5.358553 5.188458 5.002387 0.000000 8.791271 6.682125 5.987156 6.098918 2.416296 3.904407 5.383080 2.698056 4.670129 3.443184 5.407805 3.902742 2.171668 3.427120 6.507475 2.172006 1.098606 7.685071 5.494621 4.699994 4.904323 6.009868 2.496111 4.338497 0.000000 2.514124 2.526790 7.988116 5.879918 10.400996 10.590206 6.839599 9.907417 4.683699 5.936106 3.508437 6.843733 6.529078 8.092615 2.171082 8.503635 7.806776 1.110232 4.969622 4.670577 3.828644 3.814497 6.165870 8.883520 8.425225 0.000000 2.517346 3.154353 7.156701 5.189593 9.298963 9.410884 6.030099 8.784816 4.285211 5.206037 2.805015 5.961252 5.771361 7.070775 2.191226 7.466894 6.890572 1.104197 4.781478 4.575705 2.723393 2.944574 5.578131 7.810521 7.523894 1.785256 0.000000 0.7175455 0.1237469 0.1119235 -14.24781 -14.24296 -10.02269 -10.00025 -9.99672 -9.97973 -9.97007 -9.96962 -9.96573 -9.95817 -9.93262 -9.93236 -1.20012 -1.19489 -1.02972 -1.02573 -1.01871 -0.86242 -0.79822 -0.79298 -0.77053 -0.73941 -0.68935 -0.68117 -0.65785 -0.60368 -0.59401 -0.54793 -0.53064 -0.52411 -0.52224 -0.50742 -0.50072 -0.49163 -0.47757 -0.47285 -0.46089 -0.44929 -0.43871 -0.43480 -0.42707 -0.40197 -0.39787 -0.38560 -0.37654 -0.36233 -0.35574 -0.35367 -0.32985 -0.30047 -0.29745 -0.29201 -0.28690 -0.28212 -0.27837 -0.27277 -0.26366 -0.26311 -0.26124 -0.23294 -0.14755 -0.14242 -0.10510 -0.08039 -0.06193 -0.03618 0.03146 0.03342 0.03830 0.05232 0.05608 0.07157 0.08266 0.09590 0.09885 0.11120 0.11779 0.11883 0.12589 0.13111 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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 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 -18.82261 -18.82082 -18.81739 -18.81733 -18.79289 -14.24781 -14.24296 -10.02269 -10.00025 -9.99672 -9.97973 -9.97007 -9.96962 -9.96573 -9.95817 -9.93262 -9.93236 -1.20012 -1.19489 -1.02972 -1.02573 -1.01871 -0.86242 -0.79822 -0.79298 -0.77053 -0.73941 -0.68935 -0.68117 -0.65785 -0.60368 -0.59401 -0.54793 -0.53064 -0.52411 -0.52224 -0.50742 -0.50072 -0.49163 -0.47757 -0.47285 -0.46089 -0.44929 -0.43871 -0.43480 -0.42707 -0.40197 -0.39787 -0.38560 -0.37654 -0.36233 -0.35574 -0.35367 -0.32985 -0.30047 -0.29745 -0.29201 -0.28690 -0.28212 -0.27837 -0.27277 -0.26366 -0.26311 -0.26124 -0.23294 -0.14755 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6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21413 0.77392 1.33198 0.95150 1.37529 0.51330 0.17163 0.54220 0.02192 0.02434 0.02156 1.13248 0.85918 0.97821 0.84541 1.30945 0.99286 1.09509 0.41041 0.29300 0.23714 1.13261 0.85891 0.98390 0.90890 1.22442 1.08169 1.04105 0.33227 0.25097 0.34416 1.13258 0.85893 0.97994 0.91788 0.92670 1.38462 1.04464 0.14579 0.42809 0.35246 1.13260 0.85892 0.98318 0.90622 1.26561 1.01674 1.06656 0.36711 0.22035 0.35658 1.13260 0.85891 0.98373 0.90651 1.28684 1.01901 1.04252 0.37840 0.21881 0.34042 1.15948 0.83053 0.89935 0.56543 0.98058 1.01865 0.98770 0.07668 0.15734 0.29235 1.15948 0.83052 0.90141 0.55236 1.02906 0.97001 0.98870 0.19575 0.05121 0.28243 1.17420 0.81417 0.71725 0.71556 0.84671 0.96210 0.88682 0.04852 0.27243 0.12983 1.17442 0.81381 0.76324 0.39177 0.93023 0.91025 0.73751 -0.12802 -0.19199 0.15829 1.17423 0.81413 0.72588 0.65160 0.86194 0.94199 0.88973 0.08710 0.23417 0.12992 1.17432 0.81379 0.75791 0.42720 0.90795 0.82474 0.86195 -0.12376 -0.04781 0.20748 1.17435 0.81398 0.75231 0.56259 0.91899 0.93483 0.77768 0.06889 0.12527 0.23061 1.17435 0.81391 0.75216 0.61632 0.91392 0.96722 0.74344 0.19082 0.15223 0.19541 1.17461 0.81389 0.79671 0.30633 0.91021 0.72396 0.84137 0.00653 0.14150 -0.00068 1.17435 0.81392 0.76585 0.37553 0.79126 0.95530 0.84691 -0.03367 -0.27909 0.20498 1.17439 0.81397 0.75730 0.57289 0.93566 0.94479 0.73546 0.12576 0.13373 0.19403 1.17435 0.81405 0.72030 0.89209 0.92432 0.77163 0.94777 0.22666 0.11783 0.24542 0.50287 0.23620 0.50329 0.23501 0.50590 0.24110 0.49602 0.20168 0.51260 0.22006 0.49288 0.18170 0.50380 0.20436 0.50163 0.18118 0.50627 0.20428 1.9461 3.8519 -1.0547 4.4426 -142.9474 -119.2590 -111.0557 3.2635 -11.0345 -3.9654 -18.5267 5.1617 13.3650 3.2635 -11.0345 -3.9654 -49.9975 34.6094 40.4794 -45.7425 1.6395 7.9485 -56.8726 -3.4921 4.8640 -25.7511 -8511.7733 -1456.5253 -449.6105 168.8505 -1.6650 -26.1402 -30.5820 228.5171 -61.7380 -1516.1077 -1352.9663 -298.3882 -114.4157 21.7866 7.3417 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 0 308.02139999999986 AuxInfo=1/0/N:13,9,17,11,14,18,10,16,15,12,1,8,7,2,5,6,3,4/E:(15,16)(17,18)/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:27BrO1O1O1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s7s10;s10;s12;s2s11;s8s14;s13s16;s1s15;s9;s9;s11;s11;s13;s14;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.736197 0.000000 6.833600 6.828767 0.000000 4.577805 4.873026 2.277624 0.000000 10.574449 9.054671 6.285372 7.124126 0.000000 10.231926 9.347264 4.836737 6.221891 2.283354 0.000000 5.810954 5.627521 1.288283 1.291555 6.076305 5.034013 0.000000 9.774171 8.537818 5.048687 6.047462 1.290222 1.288680 4.938043 0.000000 4.722790 2.838730 4.317791 2.838733 6.529076 6.569515 3.102825 5.849795 0.000000 5.862341 4.293046 3.652068 2.908722 5.061692 5.067068 2.549559 4.334642 1.517692 0.000000 3.552814 2.450333 5.041061 3.106463 7.262391 7.310847 3.757295 6.610193 1.549946 2.548769 0.000000 6.323450 5.430972 2.379577 2.391579 4.789867 4.179784 1.490487 3.774964 2.621859 1.426198 3.476077 0.000000 6.900248 4.883692 4.771219 4.303927 4.180079 4.800015 3.812044 3.782129 2.522615 1.423626 3.376659 2.417353 0.000000 7.614270 6.732947 2.743385 3.583546 3.640587 2.770469 2.450280 2.489715 3.914318 2.491552 4.721911 1.410426 2.818682 0.000000 2.911428 1.258327 6.282731 4.189748 8.644641 8.804771 5.035878 8.060944 2.553733 3.889290 1.528302 4.901117 4.596644 6.194187 0.000000 8.386373 7.069613 4.133595 4.764296 2.376366 2.379972 3.743913 1.486832 4.363253 2.847812 5.167840 2.413791 2.420387 1.402898 6.606820 0.000000 8.093060 6.284133 4.991562 5.078188 2.776159 3.654515 4.299678 2.502653 3.840726 2.482709 4.633671 2.811350 1.404979 2.458493 5.939644 1.412228 0.000000 2.029397 2.417997 7.198853 4.974979 9.722973 9.816163 5.984658 9.128972 3.948760 5.150658 2.606082 6.010220 5.854562 7.264022 1.527810 7.721948 7.117891 0.000000 4.549565 3.023137 3.912533 2.373314 7.177067 6.942681 2.809353 6.374113 1.102092 2.180858 2.162540 2.825481 3.395750 4.203400 2.866252 4.907981 4.609646 4.193969 0.000000 5.259442 2.499399 5.239684 3.899619 6.760361 7.104222 4.090395 6.250292 1.104599 2.148496 2.166299 3.445079 2.620238 4.599892 2.666219 4.797132 4.005505 4.177998 1.776870 0.000000 4.190908 3.046485 5.580370 3.853912 6.820623 7.105532 4.304273 6.306650 2.203080 2.717099 1.111770 3.722849 3.119715 4.749428 2.134224 4.943374 4.266076 2.924925 3.089163 2.611063 0.000000 3.085048 3.246008 4.551285 2.456415 7.493157 7.234316 3.318394 6.703394 2.197303 2.907510 1.104402 3.395077 3.953997 4.635148 2.168492 5.309954 5.050216 2.760979 2.457657 3.083683 1.776370 0.000000 6.931447 4.452132 5.739997 5.005344 4.836619 5.769908 4.704871 4.662192 2.678243 2.165903 3.397196 3.410218 1.095306 3.913721 4.336443 3.413808 2.162750 5.616023 3.661520 2.360546 3.026108 4.214393 0.000000 8.146207 7.611522 2.421855 3.862922 3.988328 2.450240 2.638962 2.709393 4.801981 3.478328 5.553406 2.183010 3.911440 1.092897 7.026151 2.177039 3.449870 8.018675 4.928178 5.562701 5.646101 5.300124 5.006329 0.000000 8.939611 6.921493 6.050547 6.156262 2.435607 3.980915 5.391871 2.702507 4.712551 3.478175 5.435482 3.904240 2.189941 3.439082 6.644762 2.170891 1.093087 7.800335 5.549618 4.700647 4.930093 5.944407 2.519401 4.340071 0.000000 2.559912 2.559934 8.180820 5.953649 10.601070 10.804880 6.971338 10.065872 4.729987 6.024343 3.531057 6.975808 6.642568 8.246185 2.177287 8.648242 7.946857 1.098568 4.939748 4.756099 3.812165 3.818848 6.268514 9.034215 8.565460 0.000000 2.548694 3.248529 7.383858 5.230894 9.460585 9.607351 6.160856 8.915755 4.303050 5.263296 2.794111 6.077919 5.836901 7.210314 2.205185 7.583316 6.985921 1.101443 4.732776 4.612384 2.728205 2.843704 5.621914 7.958637 7.610830 1.827188 0.000000 0.6902643 0.1184266 0.1076580 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= 191 191 192 192 192 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7875 NPrTT= 40576 LenC2= 6907 LenP2D= 22765. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 4.39D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 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= 191 191 192 192 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -883.664660097186 -883.048012171752 0.616647925434 -881.581837226754 1.466174944998 -883.939315302121 -2.357478075367 -884.047318456456 -0.108003154335 -884.087807792433 -0.040489335977 -884.191879934786 -0.104072142353 -884.201389647153 -0.009509712367 -884.201646138179 -0.000256491026 -884.203157995647 -0.001511857468 -884.203243427211 -0.000085431563 -884.203251140998 -0.000007713788 -884.203254121748 -0.000002980749 -884.203256603423 -0.000002481675 -884.203257220964 -0.000000617541 -884.203257316797 -0.000000095833 -884.203257338369 -0.000000021571 -884.203257339680 -0.000000001311 -884.203257339877 -0.000000000197 -884.203257339907 -0.000000000031 -884.203257340 20 8.728938418591e+02 -4.549873054223e+03 1.549369720615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202154645. IVT= 139795 IEndB= 139795 NGot= 939524096 MDV= 741369352 LenX= 741369352 LenY= 741329310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.65637694e-01 1.51543633e+00 -4.14959367e-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 35 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.008652171 -0.023541267 -0.003061276 0.015247349 0.037438881 0.064402976 -0.056340741 -0.079004179 0.006322007 0.096854727 -0.002260507 -0.008813013 -0.045181388 0.086535069 0.001784754 -0.040525368 -0.087116091 -0.021711041 -0.036695421 0.061417983 0.002049678 0.069446621 -0.000463312 0.016010329 0.007980654 0.000433919 0.019163769 0.009217070 -0.003098379 0.005213893 -0.003392476 -0.013649659 -0.005288331 -0.013604996 0.013712641 -0.001764936 0.004535074 0.003723254 0.001324331 -0.007240297 -0.015785618 -0.003722178 -0.012236550 -0.029407616 -0.058262713 0.014609714 0.003602861 0.003823084 -0.015905310 0.009339936 -0.003343445 0.008989246 0.028623409 -0.007116693 -0.001450686 0.005576889 -0.006287679 -0.003462395 -0.002119546 -0.007818715 0.001410515 0.002827654 0.000362487 0.001290687 0.008842686 0.002286376 0.001101288 -0.000720191 0.000970402 0.003272175 0.006444931 0.001589893 0.000887770 -0.003250187 -0.000084352 -0.004607991 -0.004523326 0.001867901 -0.002851442 -0.003580234 0.000102490 0.096854727 0.027803814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.237462291314 -884.237529500064 -0.000067208751 -884.237525774480 0.000003725585 -884.237529817159 -0.000004042679 -884.237529734678 0.000000082480 -884.237530399115 -0.000000664437 -884.237530486477 -0.000000087362 -884.237530490044 -0.000000003567 -884.237530490852 -0.000000000808 -884.237530490897 -0.000000000045 -884.237530490901 -0.000000000004 -884.237530491 11 8.715612930832e+02 -4.500397021774e+03 1.525601412152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202154645. IVT= 139795 IEndB= 139795 NGot= 939524096 MDV= 741369352 LenX= 741369352 LenY= 741329310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 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 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-1.29827 0.10669 0.90647 0.40940 -0.36680 -0.44811 1.00070 1.44667 0.33532 -1.56115 0.14213 -0.26827 0.20227 -0.28984 0.12981 0.05676 -0.08554 0.08225 0.01856 0.12963 0.14908 0.08200 0.01459 -0.00166 -0.03635 -0.06363 -0.00354 -0.00075 -0.12006 -0.01003 -0.01539 0.00633 -0.01034 0.00758 0.00489 -0.00047 0.00479 0.00798 0.01348 0.00363 0.00125 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21650 0.77128 1.32909 0.94193 1.36866 0.52586 0.19558 0.55003 0.02366 0.02276 0.02300 1.13257 0.85911 0.98118 0.87190 1.31481 0.96213 1.07897 0.42371 0.32139 0.24066 1.13278 0.85879 0.99411 0.93183 1.19930 1.05198 1.02946 0.35273 0.27182 0.35332 1.13276 0.85881 0.99032 0.94022 0.88075 1.37478 1.03111 0.17372 0.44676 0.36002 1.13277 0.85880 0.99296 0.93028 1.25136 0.97728 1.05419 0.38661 0.23831 0.37177 1.13277 0.85880 0.99367 0.93056 1.27288 0.97323 1.03604 0.39690 0.23307 0.35975 1.15967 0.83047 0.89323 0.65753 0.95486 0.99050 0.96203 0.08758 0.15037 0.29974 1.15966 0.83047 0.89520 0.64192 1.00084 0.94393 0.96501 0.18441 0.04929 0.30275 1.17422 0.81418 0.72075 0.70611 0.83634 0.96664 0.88659 0.04916 0.26935 0.12322 1.17446 0.81383 0.76234 0.41600 0.92347 0.90080 0.73257 -0.12744 -0.19227 0.16645 1.17426 0.81414 0.72740 0.65444 0.85055 0.93857 0.89271 0.07396 0.23278 0.13853 1.17437 0.81380 0.75890 0.44658 0.90648 0.81086 0.85549 -0.12490 -0.07715 0.21118 1.17438 0.81400 0.75265 0.57386 0.91265 0.93217 0.77097 0.06588 0.11934 0.23562 1.17435 0.81391 0.75491 0.60998 0.91029 0.96963 0.74189 0.17704 0.14893 0.19469 1.17471 0.81392 0.79769 0.33616 0.90620 0.68225 0.84177 0.00934 0.16304 -0.01792 1.17438 0.81395 0.76649 0.38135 0.77975 0.95592 0.84275 -0.06476 -0.26895 0.20649 1.17440 0.81399 0.75797 0.57707 0.92965 0.94533 0.73286 0.13045 0.12979 0.19496 1.17444 0.81405 0.72652 0.87845 0.92489 0.73749 0.94154 0.21829 0.14691 0.22580 0.50721 0.22565 0.50834 0.23655 0.50523 0.24586 0.50261 0.19693 0.51245 0.22506 0.49655 0.17177 0.50466 0.19924 0.50451 0.17714 0.50695 0.20541 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 Br O O O O O N N C C C C C C C C C C H H H H H H H H H 0.031648 -0.186428 -0.176120 -0.189252 -0.194347 -0.187682 0.014019 0.026527 -0.546556 0.429783 -0.497332 0.224386 -0.351511 -0.495613 0.292839 0.412614 -0.386455 -0.788396 0.267141 0.255112 0.248903 0.300463 0.262491 0.331681 0.296101 0.318346 0.287639 0.00000 8.07110695e-01 1.79280490e+00 -4.97639853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0515 4.5569 -1.2649 5.1549 -145.9297 -118.6683 -112.7365 4.6982 -11.8637 -3.4076 -20.1516 7.1099 13.0417 4.6982 -11.8637 -3.4076 -40.4283 48.5525 40.5240 -42.6003 9.4095 3.6317 -59.8626 -0.8386 3.2362 -28.0355 -8962.9734 -1486.2592 -483.3203 188.6955 -8.4996 -18.0625 -14.7037 247.4278 -56.0099 -1555.9013 -1431.2516 -311.8072 -112.7452 32.4915 3.3128 0 -884.2375305 5.889E-9 3.195E-5 -14.9822071,5.2860405,9.6961666,3.4930272,-8.8203692,-2.5335024 C01 [X(C10H9Br1N2O5)] 0.8071107 1.7928049 -0.4976399 @ 0.000002782 0.000008994 -0.000004359 -0.000021616 -0.000054706 -0.000085276 0.000033392 0.000005896 0.000013903 0.000010935 -0.000039388 -0.000004939 0.000007973 -0.000026226 -0.000004650 -0.000004806 0.000005215 -0.000002915 -0.000029760 0.000009728 -0.000098966 0.000034287 0.000033201 0.000019021 0.000028116 0.000024019 0.000071308 0.000011754 -0.000002351 -0.000024086 -0.000085509 0.000056685 0.000064311 -0.000000846 0.000016395 0.000053259 0.000033274 -0.000003574 -0.000028218 -0.000046281 -0.000072550 0.000004117 0.000048312 -0.000000811 0.000067208 0.000010680 0.000049976 0.000004060 -0.000020388 -0.000018511 -0.000001082 -0.000018719 0.000025215 0.000004449 -0.000005138 0.000045298 -0.000029418 -0.000001621 0.000020743 0.000015270 0.000003476 -0.000035752 -0.000024426 0.000011479 -0.000050967 -0.000010864 -0.000006818 0.000006069 0.000003119 0.000002744 0.000016223 -0.000008055 0.000000255 0.000001980 0.000000458 -0.000001753 -0.000013067 0.000003918 0.000003797 -0.000007733 0.000002853 308.02139999999986 AuxInfo=1/0/N:13,9,17,11,14,18,10,16,15,12,1,8,7,2,5,6,3,4/E:(15,16)(17,18)/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:27BrO1O1O1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s7s10;s10;s12;s2s11;s8s14;s13s16;s1s15;s9;s9;s11;s11;s13;s14;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000193020 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H9BrN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.02139999999986 0 1 AuxInfo=1/0/N:13,9,17,11,14,18,10,16,15,12,1,8,7,2,5,6,3,4/E:(15,16)(17,18)/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:27BrO1O1O1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s7s10;s10;s12;s2s11;s8s14;s13s16;s1s15;s9;s9;s11;s11;s13;s14;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28790.inp" -scrdir="/scratch/" chk=000193020-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193020 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 79 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000117 0.000043 0.110968 0.019376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.224659e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1218.9967707418 199 463 199 65 65 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 27 27 27 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 0 308.02139999999986 AuxInfo=1/0/N:13,9,17,11,14,18,10,16,15,12,1,8,7,2,5,6,3,4/E:(15,16)(17,18)/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:27BrO1O1O1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s7s10;s10;s12;s2s11;s8s14;s13s16;s1s15;s9;s9;s11;s11;s13;s14;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.736197 0.000000 6.833600 6.828768 0.000000 4.577805 4.873026 2.277624 0.000000 10.574450 9.054671 6.285372 7.124126 0.000000 10.231927 9.347264 4.836737 6.221891 2.283354 0.000000 5.810955 5.627521 1.288284 1.291555 6.076305 5.034013 0.000000 9.774172 8.537819 5.048687 6.047462 1.290222 1.288680 4.938043 0.000000 4.722790 2.838730 4.317791 2.838732 6.529077 6.569515 3.102825 5.849796 0.000000 5.862342 4.293046 3.652068 2.908722 5.061692 5.067068 2.549559 4.334642 1.517693 0.000000 3.552815 2.450333 5.041062 3.106463 7.262390 7.310847 3.757295 6.610193 1.549946 2.548769 0.000000 6.323451 5.430973 2.379578 2.391580 4.789867 4.179784 1.490487 3.774964 2.621859 1.426198 3.476077 0.000000 6.900249 4.883693 4.771220 4.303927 4.180079 4.800015 3.812045 3.782129 2.522616 1.423627 3.376659 2.417353 0.000000 7.614270 6.732946 2.743385 3.583546 3.640587 2.770469 2.450280 2.489715 3.914318 2.491552 4.721910 1.410425 2.818681 0.000000 2.911428 1.258327 6.282731 4.189747 8.644640 8.804771 5.035878 8.060944 2.553732 3.889290 1.528302 4.901117 4.596644 6.194186 0.000000 8.386374 7.069612 4.133595 4.764296 2.376366 2.379972 3.743913 1.486832 4.363253 2.847812 5.167839 2.413790 2.420386 1.402899 6.606820 0.000000 8.093061 6.284133 4.991562 5.078188 2.776159 3.654515 4.299679 2.502653 3.840726 2.482709 4.633671 2.811349 1.404979 2.458492 5.939644 1.412227 0.000000 2.029398 2.417997 7.198853 4.974979 9.722973 9.816163 5.984658 9.128972 3.948760 5.150658 2.606083 6.010220 5.854562 7.264021 1.527810 7.721947 7.117892 0.000000 4.549565 3.023137 3.912534 2.373314 7.177067 6.942681 2.809353 6.374114 1.102091 2.180858 2.162539 2.825481 3.395750 4.203400 2.866252 4.907981 4.609646 4.193969 0.000000 5.259442 2.499399 5.239684 3.899618 6.760361 7.104221 4.090395 6.250292 1.104599 2.148495 2.166299 3.445079 2.620238 4.599891 2.666218 4.797131 4.005504 4.177998 1.776869 0.000000 4.190909 3.046485 5.580370 3.853912 6.820623 7.105532 4.304274 6.306651 2.203080 2.717099 1.111770 3.722849 3.119716 4.749427 2.134224 4.943374 4.266076 2.924924 3.089162 2.611063 0.000000 3.085049 3.246008 4.551285 2.456414 7.493157 7.234316 3.318394 6.703393 2.197303 2.907511 1.104402 3.395077 3.953998 4.635147 2.168492 5.309954 5.050216 2.760979 2.457656 3.083683 1.776370 0.000000 6.931447 4.452131 5.739998 5.005344 4.836619 5.769908 4.704871 4.662192 2.678243 2.165903 3.397195 3.410218 1.095306 3.913720 4.336443 3.413808 2.162750 5.616023 3.661520 2.360546 3.026108 4.214392 0.000000 8.146207 7.611522 2.421854 3.862922 3.988328 2.450241 2.638962 2.709394 4.801981 3.478328 5.553406 2.183010 3.911440 1.092897 7.026150 2.177040 3.449870 8.018674 4.928178 5.562700 5.646101 5.300124 5.006329 0.000000 8.939612 6.921493 6.050547 6.156262 2.435607 3.980915 5.391871 2.702506 4.712551 3.478174 5.435482 3.904239 2.189941 3.439081 6.644762 2.170891 1.093086 7.800335 5.549618 4.700647 4.930093 5.944406 2.519401 4.340071 0.000000 2.559912 2.559934 8.180821 5.953648 10.601070 10.804880 6.971339 10.065872 4.729986 6.024344 3.531057 6.975808 6.642569 8.246184 2.177288 8.648242 7.946857 1.098568 4.939748 4.756099 3.812165 3.818848 6.268514 9.034215 8.565460 0.000000 2.548694 3.248530 7.383859 5.230894 9.460584 9.607351 6.160856 8.915755 4.303051 5.263297 2.794112 6.077919 5.836902 7.210313 2.205186 7.583315 6.985921 1.101443 4.732776 4.612384 2.728205 2.843704 5.621914 7.958636 7.610830 1.827189 0.000000 C10H9BrN2O5 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 0 308.02139999999986 AuxInfo=1/0/N:13,9,17,11,14,18,10,16,15,12,1,8,7,2,5,6,3,4/E:(15,16)(17,18)/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1,18.1/rA:27BrO1O1O1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s7s10;s10;s12;s2s11;s8s14;s13s16;s1s15;s9;s9;s11;s11;s13;s14;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6902643 0.1184266 0.1076580 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= 7875 NPrTT= 40576 LenC2= 6907 LenP2D= 22765. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 4.39D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 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= 191 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -883.654088418068 -883.733905274879 -0.079816856811 -878.680720198707 5.053185076173 -883.760386985851 -5.079666787145 -882.536464842838 1.223922143014 -884.182948928543 -1.646484085705 -884.091833367996 0.091115560547 -884.177017287242 -0.085183919246 -884.231860712722 -0.054843425480 -884.236435377530 -0.004574664808 -884.237200199992 -0.000764822462 -884.237534318349 -0.000334118357 -884.237567807423 -0.000033489073 -884.237583163853 -0.000015356430 -884.237589568896 -0.000006405043 -884.237590699130 -0.000001130234 -884.237590845790 -0.000000146660 -884.237590878258 -0.000000032468 -884.237590881678 -0.000000003420 -884.237590882074 -0.000000000396 -884.237590882111 -0.000000000038 -884.237590882135 -0.000000000023 -884.237590882 22 8.715611092489e+02 -4.500396861832e+03 1.525601390959e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=202154969. IVT= 140119 IEndB= 140119 NGot= 939524096 MDV= 741369028 LenX= 741369028 LenY= 741328986 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523623 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=202023179. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 6.35D+02 1.02D+01. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 8.33D+02 8.64D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 2.32D+00 2.43D-01. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 2.32D-03 4.69D-03. 73 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 4.44D-07 6.41D-05. 16 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 3.97D-11 8.02D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 1.08D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 417 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.954 -7.644 174.918 -18.504 -1.563 89.419 437.789 -0.673 450.295 -44.087 -6.430 164.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1722.900S 2017-10-18T11:56:06.000+02:00 -18.82771 -18.82730 -18.82354 -18.82347 -18.79562 -14.23823 -14.23468 -10.02993 -10.01244 -10.00822 -9.98975 -9.98004 -9.97645 -9.97332 -9.96637 -9.94221 -9.94079 -1.13768 -1.13365 -0.99135 -0.98207 -0.97888 -0.86223 -0.79633 -0.78125 -0.77091 -0.74013 -0.69332 -0.68347 -0.66302 -0.61025 -0.59932 -0.55439 -0.52352 -0.51131 -0.50568 -0.49282 -0.49228 -0.48665 -0.47675 -0.46809 -0.45916 -0.45051 -0.44078 -0.43833 -0.42514 -0.40339 -0.39760 -0.38472 -0.38052 -0.36508 -0.35906 -0.34848 -0.33423 -0.29958 -0.29359 -0.29006 -0.28701 -0.28210 -0.27757 -0.27138 -0.26364 -0.26151 -0.26111 -0.23638 -0.16428 -0.16093 -0.12513 -0.09109 -0.07485 -0.05025 0.01571 0.03162 0.03356 0.04121 0.04940 0.05204 0.06915 0.08635 0.08741 0.10725 0.10989 0.11343 0.11438 0.12179 0.12646 0.13266 0.13798 0.14635 0.15433 0.16917 0.17505 0.18754 0.19264 0.20542 0.21351 0.22545 0.22977 0.25055 0.25235 0.26260 0.26698 0.27302 0.28192 0.28617 0.29824 0.30686 0.30805 0.32527 0.33173 0.34087 0.34269 0.35307 0.35655 0.36245 0.36559 0.38233 0.39860 0.41053 0.42222 0.42575 0.42685 0.44023 0.45635 0.46156 0.46478 0.47121 0.47822 0.50624 0.51421 0.52785 0.53494 0.54473 0.55033 0.56397 0.56999 0.59448 0.61182 0.62330 0.63633 0.65132 0.65470 0.67178 0.67878 0.68283 0.71404 0.71834 0.73437 0.76971 0.78388 0.79968 0.81188 0.83597 0.84512 0.85709 0.87462 0.89084 0.90317 0.92039 0.94028 0.97414 0.99920 1.00596 1.06398 1.06978 1.08940 1.11121 1.13148 1.16664 1.21127 1.25755 1.27237 1.31329 1.34831 1.39762 1.42215 1.52745 1.56179 1.59738 1.70994 1.73325 6.24321 22.24009 22.38115 22.49422 22.52974 22.55742 22.57769 22.62137 22.64237 22.65068 22.72359 31.30116 31.32902 41.42484 41.43002 41.48712 41.51977 41.53684 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 Br O O O O O N N C C C C C C C C C C H H H H H H H H H 0.031654 -0.186437 -0.176140 -0.189262 -0.194346 -0.187687 0.014084 0.026498 -0.546563 0.429971 -0.497345 0.224295 -0.351493 -0.495846 0.292833 0.412727 -0.386520 -0.788356 0.267133 0.255120 0.248903 0.300474 0.262483 0.331723 0.296124 0.318338 0.287635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O O O O N N C C C C C C C C C C 0.031654 -0.186437 -0.176140 -0.189262 -0.194346 -0.187687 0.014084 0.026498 -0.024311 0.429971 0.052032 0.224295 -0.089010 -0.164123 0.292833 0.412727 -0.090396 -0.182383 0.00000 -7.81314830e-01 -1.76866663e+00 -6.12160875e-01 2.34953651e+02 -7.64367370e+00 1.74918027e+02 -1.85044991e+01 -1.56315071e+00 8.94189459e+01 -4.3526 -0.0007 -0.0006 0.0002 3.8856 4.9540 11.5554 21.5491 37.4139 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3837 21.5247 37.4096 46.2674 52.1903 64.0200 95.9518 137.2060 149.9283 152.3701 162.0257 192.1850 267.5271 287.1423 331.3673 340.6752 383.4396 403.0736 430.9236 458.6936 497.2164 525.6866 537.4484 572.5943 621.2365 638.2681 652.6128 678.5299 712.9813 743.2682 758.8697 772.5416 784.3317 832.3335 866.9632 877.0711 904.3210 955.7148 993.8448 999.1813 1020.6639 1055.5508 1071.7324 1107.4810 1131.0688 1161.4303 1184.5097 1200.9967 1212.4146 1217.2703 1221.2568 1253.9191 1278.1630 1290.6209 1343.1115 1362.1999 1376.3042 1403.1620 1415.2221 1427.0302 1433.5249 1470.6756 1477.7483 1586.2319 1607.7551 1623.2905 2964.0239 3021.6294 3054.9482 3058.4718 3089.6141 3148.2525 3159.1782 3185.8562 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