Gaussian 09 GINC-KIMIK2029 CBGUSER 000238018 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 347.9524999999998 0 1 AuxInfo=1/0/N:14,15,16,11,12,10,17,8,9,7,13,2,1,6,5,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.2/rA:27BrBrNN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s3;s1s7;s5s9;s8;s8;s4s5s6;s10;s11;s12;s2s15s16;s3;s11;s12;s14;s14;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12113.inp" -scrdir="/scratch/" chk=000238018.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 000238018 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 79 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 10 11 11 12 12 14 14 14 15 15 16 16 9 17 7 8 18 7 13 10 13 13 26 27 9 11 12 10 14 15 19 16 20 21 22 23 17 24 17 25 1.8749 1.9092 1.3906 1.4328 1.0294 1.3714 1.3871 1.3602 1.3908 1.3778 1.0082 1.0092 1.4255 1.4135 1.4055 1.4084 1.487 1.3939 1.0887 1.396 1.0939 1.1024 1.103 1.1021 1.3977 1.0917 1.3966 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 10 13 13 26 3 3 4 3 3 11 1 1 7 5 5 9 8 8 15 8 8 16 4 4 5 10 10 10 21 21 22 11 11 17 12 12 17 2 2 15 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 8 18 18 13 13 26 27 27 4 9 9 11 12 12 7 10 10 9 14 14 15 19 19 16 20 20 5 6 6 21 22 23 22 23 23 17 24 24 17 25 25 15 16 16 126.8355 117.8784 115.0565 116.2821 117.1365 119.8738 119.5256 118.2515 120.8872 118.2714 120.8385 116.2788 123.5145 120.1534 118.2348 122.4187 119.3458 120.8231 117.2345 121.942 119.8506 120.7651 119.3826 119.6645 120.8032 119.5318 125.5583 117.0744 117.3498 111.1484 112.2623 111.2671 107.388 107.0544 107.4654 119.3827 119.8546 120.7625 119.6849 119.5997 120.7151 119.3002 119.4372 121.2626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 18 18 7 7 18 18 13 13 7 7 13 13 10 10 26 26 27 27 3 3 4 4 3 3 12 12 3 3 11 11 1 1 7 7 5 5 5 9 9 9 8 8 19 19 8 8 20 20 11 11 24 24 12 12 25 25 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 7 7 7 7 8 8 8 8 7 7 13 13 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 9 4 9 11 12 11 12 3 9 5 6 9 14 4 6 4 5 4 5 1 10 1 10 15 19 15 19 16 20 16 20 5 14 5 14 21 22 23 21 22 23 17 24 17 24 17 25 17 25 2 16 2 16 2 15 2 15 1.3714 -179.2438 -172.8236 6.5612 -156.5963 26.0615 17.7398 -159.6024 179.6218 0.2528 -1.2862 177.148 -0.7509 179.4595 1.5472 -176.8831 9.9914 -171.4427 172.294 -9.1401 1.3365 -178.9627 -179.2784 0.4225 -177.6768 2.7974 -0.2395 -179.7653 177.6666 -2.5984 0.4228 -179.8422 179.5281 -0.6923 -0.1597 179.6199 -120.0352 0.2687 120.7552 60.1776 -179.5184 -59.0319 -0.0401 -179.8696 179.4923 -0.3372 -0.3254 179.8628 179.9363 0.1244 -179.8984 0.1381 -0.0706 179.966 -179.9175 0.0458 -0.1078 179.8556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 162 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= 7260 NPrTT= 36403 LenC2= 6639 LenP2D= 21927. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 192 RedAO= T EigKep= 6.88D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00440 0.00938 0.01349 0.01526 0.01558 0.01751 0.01834 0.01858 0.01862 0.01929 0.01955 0.01993 0.02049 0.02059 0.02110 0.02116 0.02133 0.02134 0.02147 0.02217 0.02607 0.02838 0.07364 0.07520 0.14406 0.15995 0.16000 0.16000 0.16000 0.16001 0.16004 0.16023 0.16050 0.16158 0.18008 0.18747 0.21997 0.22959 0.23253 0.23982 0.24242 0.24978 0.24996 0.25000 0.25003 0.25028 0.25264 0.29632 0.33331 0.33419 0.33453 0.33710 0.34210 0.34595 0.34631 0.34969 0.37162 0.40925 0.41538 0.41950 0.42834 0.44185 0.44681 0.45558 0.45622 0.46063 0.46111 0.46194 0.46769 0.47160 0.48027 0.49198 0.51059 0.51615 0.54145 RFO step: Lambda=-1.46684849D-07. 1 2 3 0.00146885 0.00000118 0.00000000 0.00000128 0.00000105 0.00000105 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 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 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 3.72713 3.71429 2.61721 2.67954 1.93661 2.57981 2.59030 2.59421 2.59409 2.59801 1.91930 1.92027 2.71545 2.69045 2.68529 2.66624 2.85124 2.66037 2.07387 2.66736 2.05958 2.08889 2.07862 2.08884 2.66533 2.06634 2.66185 2.06745 2.29125 1.98505 2.00688 2.04276 2.03611 2.09148 2.07237 2.11929 2.10162 2.09424 2.08733 2.03319 2.17178 2.07821 2.09461 2.09830 2.09028 2.09764 2.03499 2.15056 2.11155 2.09492 2.07672 2.09364 2.07591 2.11364 2.21226 2.03877 2.03216 1.94121 1.90013 1.94105 1.90750 1.86571 1.90772 2.07810 2.09767 2.10741 2.09485 2.08806 2.10027 2.08357 2.08960 2.11002 -0.01034 3.13124 3.13645 -0.00516 3.13603 -0.00781 -0.01080 3.12854 -3.14012 0.00149 -0.00146 3.14090 0.00078 -3.14044 0.00030 3.14113 -0.00715 3.13513 -3.13870 0.00358 -0.00154 3.14109 3.14004 -0.00052 3.13866 -0.00289 -0.00081 3.14082 -3.13832 0.00343 0.00097 -3.14047 -3.14122 -0.00003 -0.00067 3.14052 -2.10038 0.00243 2.10542 1.04160 -3.13878 -1.03579 0.00007 -3.14157 -3.14157 -0.00002 -0.00039 3.14101 3.14104 -0.00074 -3.14148 0.00053 0.00016 -3.14101 -3.14154 -0.00037 0.00024 3.14141 -0.00001 0.00000 -0.00001 -0.00008 0.00002 -0.00003 -0.00003 -0.00005 0.00001 0.00003 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00009 0.00002 0.00007 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00007 -0.00006 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00005 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00009 0.00007 0.00003 -0.00002 0.00001 0.00000 0.00004 -0.00002 -0.00011 0.00006 0.00006 0.00002 -0.00004 0.00002 0.00006 0.00001 -0.00007 0.00002 0.00004 -0.00007 -0.00001 0.00002 -0.00001 -0.00001 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00017 0.00071 -0.00040 0.00048 0.00049 0.00065 0.00072 0.00088 0.00039 -0.00049 0.00034 -0.00031 -0.00001 -0.00008 -0.00008 0.00057 0.00075 0.00016 -0.00017 -0.00076 -0.00041 -0.00046 0.00046 0.00041 0.00030 0.00016 0.00014 0.00001 -0.00028 -0.00059 -0.00011 -0.00042 -0.00020 -0.00013 -0.00015 -0.00008 0.00005 0.00004 0.00004 -0.00002 -0.00003 -0.00003 -0.00010 -0.00009 0.00003 0.00004 0.00005 -0.00002 0.00036 0.00030 0.00012 0.00003 0.00011 0.00002 -0.00010 -0.00001 -0.00003 0.00006 -0.00009 0.00000 0.00004 -0.00010 0.00004 -0.00002 -0.00002 -0.00012 0.00001 0.00004 -0.00001 -0.00001 -0.00009 0.00004 0.00004 0.00006 0.00009 -0.00003 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00009 0.00000 -0.00007 -0.00009 0.00017 0.00008 0.00009 -0.00001 -0.00008 0.00012 0.00006 -0.00003 -0.00003 0.00014 -0.00003 -0.00011 -0.00012 0.00010 0.00002 -0.00004 0.00004 0.00000 0.00007 -0.00004 -0.00003 0.00007 0.00000 -0.00007 -0.00011 0.00007 0.00004 -0.00009 -0.00010 -0.00010 0.00011 0.00005 0.00014 -0.00005 0.00004 0.00001 -0.00005 0.00000 0.00005 -0.00005 -0.00002 0.00007 0.00154 0.00151 0.00027 0.00024 -0.00074 -0.00093 0.00054 0.00035 0.00025 0.00028 -0.00060 -0.00030 -0.00012 -0.00029 0.00052 0.00022 0.00184 0.00211 -0.00132 -0.00105 0.00027 0.00010 0.00023 0.00007 -0.00038 0.00008 -0.00020 0.00026 0.00025 0.00066 0.00005 0.00046 -0.00032 -0.00013 -0.00015 0.00004 0.00011 0.00012 0.00018 -0.00007 -0.00006 -0.00001 0.00032 0.00024 -0.00013 -0.00021 -0.00003 0.00036 -0.00045 -0.00006 -0.00052 -0.00029 -0.00044 -0.00021 0.00038 0.00015 -0.00001 -0.00024 -0.00014 0.00000 0.00003 -0.00013 0.00003 -0.00005 -0.00004 -0.00015 -0.00001 0.00002 0.00000 -0.00001 -0.00007 0.00004 0.00002 0.00009 0.00010 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00006 0.00000 -0.00016 -0.00003 0.00019 0.00006 0.00010 -0.00001 -0.00005 0.00009 -0.00005 0.00003 0.00002 0.00016 -0.00008 -0.00008 -0.00006 0.00011 -0.00005 -0.00002 0.00008 -0.00006 0.00006 -0.00002 -0.00004 0.00006 0.00006 -0.00012 -0.00011 0.00006 0.00005 -0.00008 -0.00009 -0.00009 0.00009 0.00004 0.00014 -0.00005 0.00004 0.00001 -0.00004 -0.00001 0.00005 -0.00004 -0.00002 0.00005 0.00137 0.00222 -0.00013 0.00072 -0.00026 -0.00028 0.00126 0.00123 0.00064 -0.00021 -0.00026 -0.00061 -0.00013 -0.00037 0.00044 0.00079 0.00259 0.00228 -0.00150 -0.00181 -0.00015 -0.00036 0.00069 0.00048 -0.00008 0.00024 -0.00006 0.00026 -0.00004 0.00007 -0.00006 0.00004 -0.00052 -0.00026 -0.00030 -0.00004 0.00015 0.00016 0.00022 -0.00010 -0.00009 -0.00003 0.00022 0.00015 -0.00010 -0.00017 0.00002 0.00034 -0.00009 0.00024 -0.00040 -0.00026 -0.00033 -0.00019 0.00029 0.00014 -0.00004 -0.00018 3.72699 3.71428 2.61725 2.67941 1.93664 2.57976 2.59026 2.59406 2.59408 2.59804 1.91930 1.92027 2.71539 2.69049 2.68530 2.66634 2.85134 2.66035 2.07388 2.66738 2.05959 2.08888 2.07862 2.08882 2.66535 2.06633 2.66179 2.06745 2.29108 1.98502 2.00708 2.04281 2.03621 2.09147 2.07232 2.11939 2.10156 2.09427 2.08735 2.03335 2.17171 2.07813 2.09455 2.09841 2.09023 2.09762 2.03507 2.15050 2.11161 2.09489 2.07668 2.09370 2.07596 2.11352 2.21215 2.03883 2.03221 1.94113 1.90004 1.94097 1.90759 1.86574 1.90786 2.07805 2.09771 2.10743 2.09481 2.08806 2.10032 2.08353 2.08958 2.11007 -0.00897 3.13346 3.13632 -0.00444 3.13578 -0.00809 -0.00955 3.12977 -3.13948 0.00128 -0.00172 3.14028 0.00065 -3.14081 0.00074 -3.14127 -0.00456 3.13741 -3.14019 0.00177 -0.00169 3.14073 3.14073 -0.00004 3.13857 -0.00265 -0.00088 3.14108 -3.13836 0.00349 0.00091 -3.14042 3.14145 -0.00028 -0.00097 3.14048 -2.10022 0.00259 2.10564 1.04151 -3.13887 -1.03582 0.00029 -3.14142 3.14152 -0.00019 -0.00037 3.14135 3.14096 -0.00050 3.14130 0.00027 -0.00017 -3.14120 -3.14126 -0.00023 0.00020 3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000022 0.006337 0.001469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.082617e-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 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 10 11 11 12 12 14 14 14 15 15 16 16 9 17 7 8 18 7 13 10 13 13 26 27 9 11 12 10 14 15 19 16 20 21 22 23 17 24 17 25 1.9723 1.9655 1.385 1.418 1.0248 1.3652 1.3707 1.3728 1.3727 1.3748 1.0157 1.0162 1.437 1.4237 1.421 1.4109 1.5088 1.4078 1.0974 1.4115 1.0899 1.1054 1.1 1.1054 1.4104 1.0935 1.4086 1.094 -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 = -0.0001|-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 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 7 7 8 7 10 13 13 26 3 3 4 3 3 11 1 1 7 5 5 9 8 8 15 8 8 16 4 4 5 10 10 10 21 21 22 11 11 17 12 12 17 2 2 15 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 8 18 18 13 13 26 27 27 4 9 9 11 12 12 7 10 10 9 14 14 15 19 19 16 20 20 5 6 6 21 22 23 22 23 23 17 24 24 17 25 25 15 16 16 131.2788 113.7349 114.9858 117.0413 116.6607 119.833 118.7378 121.4265 120.4139 119.9911 119.595 116.4932 124.4339 119.0727 120.012 120.2236 119.7643 120.1857 116.5963 123.2181 120.9828 120.0299 118.9873 119.9569 118.9407 121.1024 126.7529 116.8127 116.4344 111.2231 108.8693 111.2142 109.2915 106.8971 109.3045 119.0662 120.1879 120.746 120.0263 119.6372 120.3365 119.3799 119.725 120.8951 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 18 18 7 7 18 18 13 13 7 7 13 13 10 10 26 26 27 27 3 3 4 4 3 3 12 12 3 3 11 11 1 1 7 7 5 5 5 9 9 9 8 8 19 19 8 8 20 20 11 11 24 24 12 12 25 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 7 7 7 7 8 8 8 8 7 7 13 13 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 9 4 9 11 12 11 12 3 9 5 6 9 14 4 6 4 5 4 5 1 10 1 10 15 19 15 19 16 20 16 20 5 14 5 14 21 22 23 21 22 23 17 24 17 24 17 25 17 25 2 16 2 16 2 15 2 -0.5924 179.4068 179.7051 -0.2957 179.6814 -0.4474 -0.6191 179.2522 -179.9156 0.0853 -0.0837 179.96 0.0446 -179.934 0.0172 -180.0264 -0.4095 179.6296 -179.8341 0.205 -0.0884 179.9712 179.9108 -0.0296 179.8318 -0.1657 -0.0467 179.9558 -179.8126 0.1964 0.0556 -179.9355 180.0213 -0.0016 -0.0384 179.9388 -120.3426 0.1391 120.6316 59.6794 -179.8388 -59.3463 0.004 -179.999 180.0015 -0.0014 -0.0224 179.9667 179.9685 -0.0424 180.0064 0.0304 0.0094 -179.9667 -179.9972 -0.0213 0.0138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.9524999999998 AuxInfo=1/0/N:14,15,16,11,12,10,17,8,9,7,13,2,1,6,5,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.2/rA:27BrBrNN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s3;s1s7;s5s9;s8;s8;s4s5s6;s10;s11;s12;s2s15s16;s3;s11;s12;s14;s14;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.001634 0.000000 3.001866 6.122272 0.000000 4.134946 6.980787 2.402542 0.000000 4.152320 9.450179 4.194441 2.470194 0.000000 5.966891 8.500976 4.759353 2.358361 2.364955 0.000000 2.841860 7.097329 1.390568 1.371365 2.804927 3.591905 0.000000 4.393099 4.692450 1.432784 2.953824 5.209744 5.176007 2.524974 0.000000 1.874910 8.447892 2.417338 2.432472 2.407658 4.093289 1.425502 3.784761 0.000000 2.886176 9.517314 3.702771 2.819164 1.360209 3.593398 2.446091 4.967057 1.408369 0.000000 4.975341 4.169870 2.417452 4.292038 6.464883 6.514134 3.714719 1.413479 4.799505 6.085045 0.000000 5.449789 4.174505 2.500447 2.902817 5.342020 4.713720 3.086356 1.405529 4.482409 5.428304 2.443220 0.000000 4.590380 8.253723 3.636749 1.387088 1.390751 1.377757 2.342907 4.337027 2.716373 2.347343 5.662908 4.213411 0.000000 3.216322 10.924113 4.949158 4.305806 2.431592 4.795622 3.826959 6.300257 2.531936 1.487013 7.317629 6.863082 3.702495 0.000000 6.360824 2.865385 3.705743 5.259110 7.590124 7.299582 4.922131 2.429468 6.110667 7.345827 1.393922 2.813323 6.638174 8.634957 0.000000 6.737786 2.866448 3.759228 4.205059 6.662570 5.754777 4.467734 2.422047 5.865680 6.813559 2.806458 1.395952 5.457495 8.254970 2.435169 0.000000 7.112983 1.909214 4.213416 5.210532 7.662356 6.961973 5.211655 2.783238 6.545750 7.645695 2.410044 2.414577 6.539050 9.034601 1.397680 1.396605 0.000000 2.444508 6.575647 1.029400 3.312590 4.738195 5.639599 2.081351 2.088495 2.573338 3.973906 2.539155 3.359519 4.422111 5.000018 3.919838 4.492731 4.701387 0.000000 4.589745 5.013985 2.628581 4.795608 6.716517 7.095700 3.962758 2.181191 4.789387 6.140910 1.088726 3.433552 6.104038 7.227307 2.148843 3.895145 3.395013 2.324045 0.000000 5.467816 5.022658 2.768999 2.293684 4.645434 3.800477 2.853025 2.178720 4.212187 4.930218 3.439890 1.093902 3.441414 6.388789 3.907192 2.156542 3.404065 3.746856 4.346762 0.000000 3.115373 11.200352 5.182901 4.824139 3.170283 5.464622 4.198541 6.560161 2.859959 2.146935 7.549344 7.152432 4.350810 1.102394 8.878537 8.545661 9.306212 5.123881 7.425576 6.692913 0.000000 4.317378 11.661824 5.840087 4.816241 2.534400 4.765880 4.607147 7.127507 3.454373 2.161162 8.218274 7.550120 3.922526 1.103014 9.497376 8.927761 9.799497 5.996249 8.196261 6.963590 1.777264 0.000000 3.111170 11.197951 5.166475 4.823411 3.175554 5.496089 4.192115 6.548261 2.854242 2.148179 7.411407 7.276730 4.360041 1.102092 8.763777 8.650770 9.301187 5.064601 7.179457 6.934207 1.772714 1.777902 0.000000 6.994700 2.980392 4.572831 6.276377 8.554056 8.343085 5.848868 3.419818 6.951053 8.231131 2.156331 3.904989 7.651767 9.461013 1.091668 3.425167 2.169352 4.607332 2.471533 4.998850 9.688158 10.362155 9.505560 0.000000 7.596444 2.981878 4.650216 4.655366 7.049037 5.812015 5.160724 3.410871 6.565835 7.373439 3.898409 2.155662 5.760210 8.838321 3.425280 1.091954 2.168120 5.458600 4.987091 2.474502 9.141000 9.419949 9.320606 4.328285 0.000000 6.526841 7.830998 4.866251 2.543512 3.281909 1.008224 3.903237 4.998759 4.684504 4.411889 6.294938 4.322681 2.073286 5.702935 6.910936 5.183198 6.422329 5.827458 6.990123 3.415481 6.360032 5.741426 6.354358 7.956605 5.117070 0.000000 6.533062 9.473437 5.652266 3.275377 2.544689 1.009159 4.406038 6.154522 4.673488 3.895125 7.483581 5.722831 2.070508 4.863497 8.291548 6.749403 7.959324 6.479858 8.022909 4.802387 5.580463 4.603105 5.580441 9.326782 6.766155 1.731511 0.000000 0.5920583 0.1044129 0.0893010 -10.00358 -9.96577 -9.96209 -9.95496 -9.95381 -9.92071 -9.91949 -9.91782 -9.91016 -9.89595 -0.92999 -0.89106 -0.83891 -0.81766 -0.80541 -0.79258 -0.75262 -0.70344 -0.69698 -0.68228 -0.64900 -0.60287 -0.58329 -0.56975 -0.54957 -0.51816 -0.51086 -0.47928 -0.46119 -0.44326 -0.43150 -0.42286 -0.41521 -0.41094 -0.40087 -0.39196 -0.37827 -0.36771 -0.36140 -0.34512 -0.34043 -0.33481 -0.32389 -0.30774 -0.28362 -0.27948 -0.26749 -0.26339 -0.25351 -0.24334 -0.24216 -0.20657 -0.20327 -0.18674 -0.06567 -0.04912 -0.04663 -0.03683 -0.02999 -0.02282 0.01775 0.03926 0.04409 0.04898 0.05244 0.06180 0.06632 0.07112 0.07814 0.09727 0.10161 0.10800 0.12958 0.14463 0.14968 0.15297 0.15633 0.16571 0.17322 0.17898 0.18920 0.19854 0.21073 0.21499 0.21857 0.24302 0.25298 0.26218 0.26408 0.26637 0.27197 0.28329 0.28572 0.29576 0.30092 0.31252 0.32433 0.33021 0.34394 0.35043 0.35251 0.35311 0.35704 0.35988 0.36804 0.37984 0.38498 0.39002 0.40022 0.40290 0.40534 0.40807 0.41871 0.42404 0.42683 0.43278 0.44200 0.44671 0.45593 0.45739 0.46801 0.48903 0.49593 0.51865 0.52970 0.54268 0.54747 0.55670 0.56322 0.58686 0.59991 0.62070 0.63050 0.64594 0.65640 0.70704 0.70923 0.72070 0.74384 0.75808 0.76963 0.78339 0.82386 0.83895 0.87227 0.87949 0.90186 0.90819 0.93629 0.94172 0.95740 0.96677 0.98375 1.00979 1.02624 1.04332 1.06662 1.08589 1.09924 1.13008 1.13740 1.17465 1.24075 1.28753 1.31807 1.32983 1.39307 1.44547 1.46189 1.53011 7.71549 8.74062 22.27899 22.34692 22.44574 22.52040 22.55112 22.56055 22.62219 22.64223 22.69403 22.71525 22.78060 31.44863 31.50314 31.53874 31.55591 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 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 -14.04798 -14.02327 -14.00511 -13.99757 -10.01419 -10.00358 -9.96577 -9.96209 -9.95496 -9.95381 -9.92071 -9.91949 -9.91782 -9.91016 -9.89595 -0.92999 -0.89106 -0.83891 -0.81766 -0.80541 -0.79258 -0.75262 -0.70344 -0.69698 -0.68228 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-0.01561 0.00264 -0.68399 -0.02791 -0.12760 -0.02903 1.63027 1.08896 -0.31827 -0.85683 -0.49935 -0.58358 -0.48709 -0.17501 1.56597 0.15892 -0.19870 -0.46780 -0.27145 0.39822 0.21990 -0.16272 0.06566 -0.11666 -0.24690 0.19293 0.33023 -0.11494 0.09856 -0.07747 0.61799 0.23248 0.29627 -0.41953 -0.25596 0.31128 -0.03268 0.01117 -0.01425 -0.02138 0.04047 -0.00676 0.00535 0.00451 0.00415 -0.01110 0.00220 0.02694 0.00846 -0.01194 -0.00658 0.00272 -0.02082 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|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 1.21175 0.80624 1.37196 0.95727 1.36047 0.50768 0.17353 0.54549 0.02220 0.01073 0.02341 1.21227 0.78900 0.97853 1.33411 1.36079 0.19746 0.50678 0.54955 0.00946 0.02628 0.02308 1.15908 0.83117 0.81519 0.77008 0.95341 0.99496 1.17993 0.14777 0.16017 0.48425 1.15965 0.83042 0.87532 0.74656 1.06682 0.94887 0.93731 0.20965 0.02722 0.33339 1.15973 0.83034 0.88481 0.74116 1.05668 0.96577 0.91318 0.19894 0.03517 0.31495 1.15906 0.83134 0.82467 0.72215 1.00783 0.95275 1.19797 0.16608 0.17979 0.53305 1.17437 0.81413 0.77415 0.18917 0.88305 0.87927 0.79642 0.00567 -0.09632 0.16663 1.17438 0.81411 0.76607 0.30728 0.81917 0.91950 0.83876 -0.08803 -0.12226 0.08629 1.17425 0.81396 0.72089 0.77308 0.93342 0.76608 0.92566 0.13229 -0.07166 0.33428 1.17445 0.81400 0.77487 0.28666 0.93668 0.87361 0.74305 -0.05429 -0.05312 0.17961 1.17432 0.81407 0.74978 0.54296 0.91624 0.90704 0.81799 0.09438 0.20676 0.22649 1.17433 0.81405 0.75562 0.52045 0.93844 0.89654 0.80184 0.06268 0.12694 0.22126 1.17446 0.81430 0.78236 0.25361 0.87449 0.85997 0.78020 0.29380 0.01758 0.18896 1.17415 0.81427 0.72380 0.73107 0.88506 0.93880 0.92920 0.17158 0.22072 0.20947 1.17436 0.81407 0.75562 0.49957 0.93240 0.88918 0.80828 0.04131 0.04651 0.19139 1.17436 0.81404 0.75472 0.51988 0.91202 0.91199 0.80477 -0.07452 0.16919 0.18975 1.17444 0.81402 0.74586 0.66068 0.78742 0.91431 0.86506 -0.03396 0.09243 0.23462 0.48494 0.21265 0.51758 0.24214 0.50589 0.19878 0.50643 0.24475 0.50623 0.23382 0.50665 0.24541 0.51395 0.23670 0.51395 0.23846 0.49407 0.18017 0.49267 0.17670 1.9073 -0.0539 -0.4194 1.9536 -126.7907 -99.3168 -120.9689 -5.1084 0.2383 -3.5468 -11.0986 16.3753 -5.2767 -5.1084 0.2383 -3.5468 177.1949 -102.4561 1.8406 43.9957 2.1730 -6.0709 32.0119 -14.4858 -4.1221 15.0048 -8265.6220 -1533.9970 -218.8952 -360.1298 -99.7887 -511.4382 45.1079 -134.0809 63.6467 -1557.6457 -1415.9204 -356.7213 -15.4065 -43.0438 -119.1939 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 0 347.9524999999998 AuxInfo=1/0/N:14,15,16,11,12,10,17,8,9,7,13,2,1,6,5,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.2/rA:27BrBrNN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s3;s1s7;s5s9;s8;s8;s4s5s6;s10;s11;s12;s2s15s16;s3;s11;s12;s14;s14;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.183510 0.000000 3.156966 6.206459 0.000000 4.239849 7.202248 2.386668 0.000000 4.234353 9.651881 4.199996 2.452570 0.000000 6.045272 8.753856 4.724979 2.338609 2.335549 0.000000 2.964796 7.245332 1.384970 1.365177 2.815171 3.576029 0.000000 4.512156 4.791472 1.417950 3.013628 5.254861 5.215732 2.553405 0.000000 1.972312 8.591500 2.443888 2.422021 2.413092 4.072962 1.436956 3.817122 0.000000 2.946566 9.693225 3.726171 2.811850 1.372796 3.578429 2.463430 5.010985 1.410915 0.000000 5.011836 4.244756 2.416340 4.413738 6.554995 6.639130 3.763111 1.423727 4.825450 6.141089 0.000000 5.657261 4.257196 2.511667 2.946507 5.394706 4.723252 3.137910 1.420992 4.562939 5.509550 2.452009 0.000000 4.670477 8.477534 3.614807 1.370728 1.372731 1.374810 2.333260 4.380017 2.698172 2.336689 5.769950 4.248176 0.000000 3.260389 11.116536 5.012481 4.319581 2.452696 4.787626 3.873724 6.370975 2.568973 1.508811 7.386957 6.979835 3.705892 0.000000 6.418463 2.927912 3.723486 5.420619 7.717766 7.480633 4.998081 2.464246 6.164255 7.433813 1.407809 2.839143 6.790684 8.733030 0.000000 6.932909 2.931372 3.780823 4.306735 6.758703 5.844554 4.542416 2.452489 5.959127 6.920137 2.817725 1.411508 5.553307 8.391211 2.452282 0.000000 7.248062 1.965515 4.241318 5.363830 7.792590 7.128269 5.299364 2.825958 6.630113 7.756651 2.429106 2.442602 6.686615 9.164246 1.410433 1.408591 0.000000 2.529514 6.654357 1.024812 3.266203 4.697001 5.574483 2.027550 2.070848 2.534345 3.938161 2.509833 3.385130 4.360767 5.007357 3.916017 4.523136 4.724192 0.000000 4.534650 5.091840 2.624929 4.921734 6.807199 7.235631 4.001474 2.189807 4.786975 6.178117 1.097443 3.449505 6.217198 7.268944 2.164200 3.915135 3.420253 2.264130 0.000000 5.707708 5.115135 2.758627 2.226271 4.644918 3.691807 2.868335 2.169312 4.286332 4.992887 3.435465 1.089881 3.388246 6.498638 3.928939 2.183930 3.437055 3.761355 4.345290 0.000000 3.147827 11.392278 5.252882 4.845495 3.196084 5.476804 4.250418 6.633368 2.901652 2.169313 7.544502 7.350790 4.362981 1.105395 8.912406 8.748948 9.436201 5.117595 7.329159 6.953774 0.000000 4.354957 11.809938 5.848457 4.760911 2.486170 4.682998 4.597441 7.146364 3.448197 2.135390 8.257139 7.595417 3.856476 1.099956 9.564678 8.999577 9.882382 5.962443 8.225038 6.986197 1.798665 0.000000 3.142918 11.381077 5.250263 4.844304 3.197688 5.478051 4.248371 6.627883 2.899399 2.169181 7.541550 7.340423 4.363530 1.105368 8.906924 8.737149 9.426674 5.116225 7.330480 6.941543 1.775955 1.798788 0.000000 7.001283 3.033841 4.589779 6.453644 8.693866 8.556598 5.924528 3.453919 6.992819 8.314953 2.173867 3.932602 7.823995 9.547519 1.093460 3.444809 2.182173 4.595325 2.489523 5.022386 9.668990 10.429644 9.665099 0.000000 7.827719 3.033188 4.676337 4.741679 7.144326 5.883270 5.238594 3.442112 6.675252 7.493050 3.911769 2.171768 5.847268 8.993129 3.442869 1.094045 2.176644 5.499645 5.009172 2.515581 9.406135 9.501728 9.391800 4.348498 0.000000 6.612758 8.079769 4.814510 2.521723 3.264827 1.015651 3.879162 5.023318 4.665595 4.405252 6.430364 4.274652 2.076276 5.708036 7.104923 5.231013 6.581203 5.758538 7.155101 3.190358 6.365739 5.673126 6.368127 8.196510 5.122047 0.000000 6.591029 9.747733 5.625219 3.260256 2.497495 1.016166 4.392247 6.202970 4.644316 3.862590 7.624239 5.739384 2.065451 4.825117 8.491807 6.848011 8.141473 6.417349 8.181507 4.704554 5.545402 4.488014 5.548554 9.565094 6.844216 1.772115 0.000000 0.5741170 0.1006658 0.0856955 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= 187 187 187 187 187 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 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= 7260 NPrTT= 36403 LenC2= 6612 LenP2D= 21811. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 192 RedAO= T EigKep= 6.70D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -669.832845084869 -669.887070556472 -0.054225471603 -670.063660048900 -0.176589492428 -670.063979172785 -0.000319123885 -670.100685986068 -0.036706813283 -670.101866602180 -0.001180616112 -670.101954797901 -0.000088195721 -670.101998846309 -0.000044048408 -670.102000000656 -0.000001154347 -670.102000311280 -0.000000310625 -670.102000337850 -0.000000026570 -670.102000339529 -0.000000001679 -670.102000339763 -0.000000000235 -670.102000339776 -0.000000000012 -670.102000339773 0.000000000002 -670.102000340 15 6.495512689066e+02 -3.638365051314e+03 1.273888179863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378588. IVT= 131500 IEndB= 131500 NGot= 939524096 MDV= 767739941 LenX= 767739941 LenY= 767702636 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.50398493e-01 -2.11904514e-02 -1.65023510e-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 35 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006161956 0.036296217 -0.000585474 -0.020037880 -0.006110469 -0.000405283 -0.012886731 -0.014153237 -0.001111776 0.010375262 -0.002450327 0.001808969 -0.010295477 -0.019509485 0.001234998 0.001002265 0.006092850 -0.004172918 -0.002507357 0.000279456 -0.000148832 0.017168929 0.012951224 -0.001718935 0.000020710 -0.025659454 0.000885894 -0.004981808 -0.001424482 -0.001343930 0.003762506 -0.000489314 0.001252501 0.008416040 -0.008533346 0.006400778 -0.000551010 0.015931022 0.000894211 0.015929187 0.004599557 0.000463349 -0.007855039 0.007613142 -0.004322890 -0.002413112 -0.007636839 0.003000062 0.001912687 0.000293870 -0.000140892 0.003945475 -0.006830150 0.000954835 0.002191303 0.004187469 -0.002017166 -0.000658441 0.003350765 -0.002710497 -0.000424057 0.002854144 0.001256033 -0.004753300 -0.002785910 -0.000063112 -0.000364659 0.002864399 -0.001465391 -0.001576046 0.000327635 -0.000457004 -0.001031994 -0.000843862 0.000650540 -0.009067015 -0.000978347 0.000436629 0.008517606 -0.000236532 0.001425303 0.036296217 0.008051380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -670.112198268472 -670.112475246070 -0.000276977598 -670.112476223052 -0.000000976982 -670.112476354022 -0.000000130970 -670.112476614955 -0.000000260933 -670.112476623806 -0.000000008851 -670.112476624323 -0.000000000517 -670.112476624448 -0.000000000125 -670.112476624445 0.000000000003 -670.112476624 9 6.492175283416e+02 -3.620715320127e+03 1.265152073713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378588. IVT= 131500 IEndB= 131500 NGot= 939524096 MDV= 767739941 LenX= 767739941 LenY= 767702636 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= 18528 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 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 -14.054885 -14.024470 -14.008490 -14.001122 -10.015049 -10.010732 -9.971724 -9.969033 -9.964090 -9.961054 -9.926059 -9.924701 -9.922884 -9.912738 -9.899514 -0.938117 -0.898431 -0.838003 -0.822971 -0.798321 -0.778707 -0.746784 -0.705926 -0.694305 -0.685296 -0.651526 -0.608748 -0.585770 -0.570535 -0.553087 -0.518601 -0.510913 -0.481400 -0.462298 -0.445262 -0.433343 -0.418381 -0.414600 -0.407433 -0.402150 -0.390859 -0.382176 -0.365833 -0.364685 -0.350012 -0.338753 -0.334735 -0.323906 -0.305367 -0.281432 -0.280725 -0.268146 -0.267836 -0.253455 -0.247351 -0.241567 -0.209523 -0.209349 -0.189754 -0.070883 -0.063559 -0.053983 -0.048304 -0.045528 -0.022372 0.017675 0.040349 0.044254 0.044973 0.053224 0.058952 0.061406 0.072616 0.074897 0.094913 0.095945 0.105307 0.122259 0.140431 0.144500 0.151008 0.157425 0.164881 0.171404 0.172086 0.184900 0.197015 0.209263 0.211575 0.218270 0.242712 0.250644 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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 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|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 1.21453 0.79325 1.36335 0.95010 1.35025 0.52612 0.20402 0.55003 0.02438 0.01039 0.02383 1.21376 0.78367 0.96084 1.34162 1.35742 0.20292 0.51852 0.56027 0.00924 0.02899 0.02237 1.15906 0.83118 0.81681 0.75978 0.96054 1.00565 1.17240 0.12072 0.16929 0.46224 1.15961 0.83044 0.87395 0.73502 1.06962 0.95869 0.94257 0.20697 0.03987 0.32128 1.15973 0.83034 0.88565 0.73927 1.06124 0.95742 0.91888 0.19950 0.04357 0.31162 1.15906 0.83136 0.82219 0.72367 1.00358 0.95863 1.19511 0.17969 0.19035 0.52488 1.17437 0.81413 0.77473 0.19903 0.88129 0.87962 0.80068 0.01589 -0.10202 0.16210 1.17439 0.81411 0.76535 0.31537 0.81900 0.94222 0.81120 -0.08690 -0.19170 0.18851 1.17437 0.81395 0.72302 0.77531 0.92284 0.73210 0.91527 0.10790 0.00766 0.31344 1.17448 0.81401 0.77474 0.31409 0.93195 0.86393 0.74025 -0.04844 -0.05517 0.18036 1.17434 0.81409 0.74820 0.55761 0.90972 0.92014 0.79757 0.09445 0.16921 0.25924 1.17435 0.81405 0.75410 0.53838 0.93954 0.91527 0.77172 0.05110 0.11608 0.23625 1.17441 0.81428 0.78380 0.23107 0.88493 0.86375 0.78701 0.29204 0.01692 0.18119 1.17418 0.81428 0.72446 0.73245 0.87235 0.93884 0.92939 0.16666 0.21379 0.21179 1.17439 0.81410 0.75611 0.51365 0.92917 0.91353 0.77222 0.03254 0.02947 0.21973 1.17439 0.81405 0.75486 0.53517 0.90702 0.93902 0.76728 -0.08558 0.13899 0.22582 1.17451 0.81404 0.74629 0.66664 0.76338 0.92816 0.83674 -0.01112 0.05086 0.26905 0.48955 0.20674 0.51433 0.25604 0.50521 0.18304 0.50508 0.24640 0.50725 0.23580 0.50510 0.24643 0.51243 0.23809 0.51251 0.24293 0.48956 0.18300 0.48787 0.17637 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 Br N N N N C C C C C C C C C C C H H H H H H H H H H -0.010273 0.000375 -0.457662 -0.138027 -0.107221 -0.588522 0.400181 0.448451 -0.485858 0.309797 -0.444563 -0.310844 -0.029422 -0.778195 -0.154914 -0.171026 -0.238548 0.303717 0.229632 0.311748 0.248515 0.256948 0.248473 0.249478 0.244561 0.327436 0.335761 0.00000 8.62743444e-01 -1.07028616e-01 6.41299356e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1929 -0.2720 0.1630 2.2157 -127.8816 -99.0466 -122.9576 -6.1031 0.7045 -4.0456 -11.2530 17.5820 -6.3290 -6.1031 0.7045 -4.0456 192.6791 -104.5018 19.6213 39.0847 1.7299 6.6119 41.4106 -19.0118 14.5350 0.5952 -8646.7836 -1587.1413 -205.5541 -382.1449 -122.0568 -499.9353 55.7717 -131.9448 131.6529 -1595.1823 -1496.6069 -361.3846 10.1383 -9.3763 -119.4976 0 -670.1124766 9.779E-9 3.421E-5 -8.3663011,13.071783,-4.7054819,-4.5375128,0.5237533,-3.0077703 C01 [X(C11H10Br2N4)] 0.8627434 -0.1070286 0.0641299 @ -0.000014071 -0.000009014 0.000013808 0.000003202 0.000004795 0.000003741 -0.000080358 -0.000026901 -0.000043909 0.000024581 0.000042026 0.000014553 -0.000026368 0.000074134 -0.000012035 -0.000008466 -0.000040177 0.000128044 0.000027908 -0.000011029 -0.000054084 0.000088345 0.000057361 0.000033157 -0.000038966 -0.000022410 0.000033846 0.000009710 -0.000078623 0.000018715 -0.000040402 -0.000032892 0.000031072 -0.000002561 0.000022228 -0.000011274 -0.000022384 -0.000015790 -0.000077158 0.000081859 0.000040208 -0.000003220 -0.000016255 0.000028381 -0.000009031 -0.000027620 -0.000013211 -0.000020768 0.000061276 -0.000011988 0.000002920 0.000025248 0.000018964 0.000013222 0.000002608 0.000003577 -0.000004212 -0.000000088 -0.000018643 0.000009813 -0.000016196 -0.000006203 0.000000274 -0.000017413 -0.000017191 0.000005622 -0.000018052 -0.000000681 0.000009081 0.000002390 -0.000002054 -0.000004878 0.000002662 0.000000353 0.000002432 -0.000007927 0.000004289 -0.000048325 0.000007338 0.000010490 -0.000031406 347.9524999999998 AuxInfo=1/0/N:14,15,16,11,12,10,17,8,9,7,13,2,1,6,5,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.2/rA:27BrBrNN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s3;s1s7;s5s9;s8;s8;s4s5s6;s10;s11;s12;s2s15s16;s3;s11;s12;s14;s14;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000238018 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10Br2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.9524999999998 0 1 AuxInfo=1/0/N:14,15,16,11,12,10,17,8,9,7,13,2,1,6,5,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.2/rA:27BrBrNN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s3;s1s7;s5s9;s8;s8;s4s5s6;s10;s11;s12;s2s15s16;s3;s11;s12;s14;s14;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12696.inp" -scrdir="/scratch/" chk=000238018-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 000238018 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 79 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000131 0.000044 0.062038 0.017612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.463934e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1036.2332228437 192 438 192 59 59 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 0 347.9524999999998 AuxInfo=1/0/N:14,15,16,11,12,10,17,8,9,7,13,2,1,6,5,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.2/rA:27BrBrNN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s3;s1s7;s5s9;s8;s8;s4s5s6;s10;s11;s12;s2s15s16;s3;s11;s12;s14;s14;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.183511 0.000000 3.156966 6.206459 0.000000 4.239850 7.202247 2.386669 0.000000 4.234353 9.651880 4.199996 2.452570 0.000000 6.045272 8.753856 4.724980 2.338608 2.335549 0.000000 2.964796 7.245332 1.384970 1.365178 2.815171 3.576029 0.000000 4.512157 4.791472 1.417951 3.013629 5.254861 5.215732 2.553406 0.000000 1.972313 8.591500 2.443889 2.422022 2.413091 4.072961 1.436956 3.817123 0.000000 2.946566 9.693225 3.726171 2.811850 1.372796 3.578428 2.463429 5.010985 1.410915 0.000000 5.011836 4.244757 2.416340 4.413738 6.554995 6.639130 3.763111 1.423727 4.825450 6.141089 0.000000 5.657261 4.257196 2.511667 2.946507 5.394706 4.723252 3.137910 1.420991 4.562939 5.509550 2.452009 0.000000 4.670478 8.477534 3.614807 1.370727 1.372731 1.374809 2.333260 4.380017 2.698172 2.336689 5.769950 4.248176 0.000000 3.260389 11.116536 5.012481 4.319582 2.452696 4.787626 3.873724 6.370975 2.568973 1.508811 7.386957 6.979835 3.705893 0.000000 6.418463 2.927912 3.723486 5.420618 7.717766 7.480633 4.998081 2.464246 6.164255 7.433812 1.407809 2.839142 6.790683 8.733030 0.000000 6.932910 2.931372 3.780823 4.306734 6.758702 5.844554 4.542416 2.452489 5.959128 6.920137 2.817725 1.411508 5.553306 8.391212 2.452283 0.000000 7.248062 1.965515 4.241318 5.363830 7.792590 7.128269 5.299365 2.825958 6.630113 7.756651 2.429106 2.442602 6.686615 9.164247 1.410433 1.408592 0.000000 2.529514 6.654357 1.024812 3.266203 4.697001 5.574482 2.027550 2.070848 2.534346 3.938161 2.509833 3.385129 4.360767 5.007357 3.916017 4.523137 4.724192 0.000000 4.534651 5.091840 2.624929 4.921734 6.807199 7.235631 4.001474 2.189807 4.786975 6.178117 1.097443 3.449505 6.217197 7.268944 2.164200 3.915136 3.420253 2.264131 0.000000 5.707707 5.115136 2.758627 2.226270 4.644918 3.691807 2.868335 2.169311 4.286332 4.992887 3.435465 1.089881 3.388246 6.498638 3.928939 2.183930 3.437056 3.761354 4.345289 0.000000 3.147827 11.392279 5.252883 4.845496 3.196085 5.476804 4.250418 6.633369 2.901651 2.169314 7.544502 7.350790 4.362982 1.105395 8.912406 8.748949 9.436201 5.117595 7.329160 6.953774 0.000000 4.354958 11.809938 5.848457 4.760911 2.486171 4.682997 4.597441 7.146365 3.448196 2.135391 8.257139 7.595417 3.856476 1.099957 9.564678 8.999577 9.882383 5.962443 8.225039 6.986197 1.798665 0.000000 3.142918 11.381077 5.250263 4.844304 3.197689 5.478051 4.248370 6.627883 2.899398 2.169181 7.541549 7.340423 4.363530 1.105368 8.906923 8.737148 9.426674 5.116224 7.330479 6.941543 1.775955 1.798789 0.000000 7.001283 3.033841 4.589779 6.453643 8.693865 8.556597 5.924527 3.453919 6.992819 8.314952 2.173867 3.932601 7.823994 9.547519 1.093460 3.444809 2.182172 4.595325 2.489523 5.022385 9.668990 10.429644 9.665098 0.000000 7.827720 3.033188 4.676337 4.741678 7.144326 5.883270 5.238594 3.442111 6.675252 7.493050 3.911769 2.171768 5.847267 8.993129 3.442869 1.094045 2.176644 5.499645 5.009172 2.515582 9.406135 9.501728 9.391799 4.348498 0.000000 6.612759 8.079768 4.814510 2.521722 3.264827 1.015652 3.879162 5.023318 4.665595 4.405252 6.430363 4.274653 2.076276 5.708037 7.104922 5.231013 6.581204 5.758538 7.155101 3.190358 6.365740 5.673126 6.368127 8.196510 5.122046 0.000000 6.591030 9.747732 5.625219 3.260256 2.497495 1.016165 4.392248 6.202969 4.644316 3.862590 7.624239 5.739383 2.065452 4.825118 8.491806 6.848011 8.141473 6.417349 8.181507 4.704553 5.545403 4.488014 5.548554 9.565093 6.844216 1.772115 0.000000 C11H10Br2N4 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 0 347.9524999999998 AuxInfo=1/0/N:14,15,16,11,12,10,17,8,9,7,13,2,1,6,5,3,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.2/rA:27BrBrNN2N2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s3;s1s7;s5s9;s8;s8;s4s5s6;s10;s11;s12;s2s15s16;s3;s11;s12;s14;s14;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5741169 0.1006658 0.0856955 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= 7260 NPrTT= 36403 LenC2= 6612 LenP2D= 21811. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 192 RedAO= T EigKep= 6.70D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -669.855343028532 -669.894565751667 -0.039222723135 -670.062527994757 -0.167962243091 -670.062207535449 0.000320459308 -670.111379155570 -0.049171620121 -670.112292153420 -0.000912997850 -670.112421485070 -0.000129331650 -670.112476989799 -0.000055504729 -670.112479137296 -0.000002147497 -670.112479503925 -0.000000366629 -670.112479528319 -0.000000024394 -670.112479532079 -0.000000003761 -670.112479532336 -0.000000000256 -670.112479532325 0.000000000011 -670.112479532324 0.000000000000 -670.112479532 15 6.492176166431e+02 -3.620715450799e+03 1.265152131780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378900. IVT= 131812 IEndB= 131812 NGot= 939524096 MDV= 767739629 LenX= 767739629 LenY= 767702324 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= 18528 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= 939523630 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255419. 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= 18528 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. 84 vectors produced by pass 0 Test12= 9.34D-15 1.19D-09 XBig12= 7.12D+02 1.97D+01. AX will form 84 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.34D-15 1.19D-09 XBig12= 1.32D+02 2.15D+00. 81 vectors produced by pass 2 Test12= 9.34D-15 1.19D-09 XBig12= 8.03D-01 1.87D-01. 81 vectors produced by pass 3 Test12= 9.34D-15 1.19D-09 XBig12= 8.61D-04 4.31D-03. 69 vectors produced by pass 4 Test12= 9.34D-15 1.19D-09 XBig12= 1.53D-07 5.02D-05. 17 vectors produced by pass 5 Test12= 9.34D-15 1.19D-09 XBig12= 2.11D-11 4.44D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.19D-09 XBig12= 2.83D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 415 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.606 7.560 212.918 0.079 0.380 69.427 530.768 14.115 454.514 0.161 1.265 103.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1618.800S Tue Jan 9 11:07:12 2018 -14.05489 -14.02446 -14.00848 -14.00112 -10.01504 -10.01073 -9.97173 -9.96903 -9.96410 -9.96106 -9.92606 -9.92470 -9.92288 -9.91274 -9.89951 -0.93811 -0.89843 -0.83800 -0.82297 -0.79832 -0.77871 -0.74679 -0.70592 -0.69431 -0.68530 -0.65153 -0.60875 -0.58577 -0.57054 -0.55309 -0.51860 -0.51091 -0.48140 -0.46229 -0.44526 -0.43335 -0.41838 -0.41460 -0.40744 -0.40215 -0.39086 -0.38217 -0.36583 -0.36469 -0.35001 -0.33875 -0.33474 -0.32391 -0.30537 -0.28143 -0.28073 -0.26815 -0.26783 -0.25346 -0.24735 -0.24156 -0.20952 -0.20935 -0.18976 -0.07088 -0.06356 -0.05398 -0.04830 -0.04553 -0.02237 0.01764 0.04036 0.04424 0.04495 0.05326 0.05897 0.06143 0.07262 0.07490 0.09492 0.09594 0.10531 0.12225 0.14044 0.14450 0.15101 0.15742 0.16488 0.17143 0.17210 0.18491 0.19702 0.20927 0.21159 0.21834 0.24270 0.25064 0.26040 0.26294 0.26488 0.26753 0.28059 0.28152 0.29209 0.29936 0.31763 0.31994 0.33022 0.33347 0.34447 0.34856 0.35126 0.35377 0.35649 0.36451 0.37067 0.38152 0.38588 0.39406 0.39531 0.39905 0.40730 0.41205 0.41621 0.42112 0.42813 0.43974 0.44590 0.45567 0.45614 0.46707 0.48217 0.49179 0.52057 0.52571 0.53439 0.54282 0.55645 0.56815 0.57304 0.59676 0.60655 0.61793 0.63625 0.65156 0.70311 0.71015 0.71410 0.73219 0.74002 0.77227 0.78568 0.82880 0.83842 0.87868 0.88724 0.89912 0.91105 0.93463 0.93689 0.95992 0.97684 0.99540 1.02439 1.02558 1.05796 1.06247 1.09277 1.10520 1.14759 1.18323 1.18799 1.26108 1.28865 1.30868 1.35660 1.39559 1.44761 1.45783 1.53172 7.47537 8.30084 22.27400 22.34564 22.44677 22.52507 22.54580 22.55898 22.61483 22.63217 22.68469 22.70193 22.76359 31.44744 31.49731 31.53409 31.55128 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 Br N N N N C C C C C C C C C C C H H H H H H H H H H -0.010282 0.000377 -0.457797 -0.138179 -0.107249 -0.588652 0.400451 0.448693 -0.485673 0.309701 -0.444584 -0.310956 -0.029438 -0.778183 -0.154954 -0.171019 -0.238565 0.303739 0.229671 0.311730 0.248516 0.256936 0.248476 0.249483 0.244563 0.327443 0.335750 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 Br Br N N N N C C C C C C C C C C C -0.010282 0.000377 -0.154058 -0.138179 -0.107249 0.074542 0.400451 0.448693 -0.485673 0.309701 -0.214913 0.000774 -0.029438 -0.024255 0.094529 0.073544 -0.238565 0.00000 8.27890756e-01 2.72067172e-01 -1.01257146e-02 3.24605923e+02 7.55995731e+00 2.12917944e+02 7.86520141e-02 3.79599403e-01 6.94267908e+01 -3.8404 -1.4284 -0.0002 -0.0001 0.0001 4.5975 29.4683 38.2906 60.2269 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 29.4602 38.2726 60.2268 61.5765 116.1177 123.7195 130.4211 179.1188 200.7995 221.3271 223.4732 259.5772 283.6532 300.1308 324.8387 326.2135 374.9248 411.1970 465.0613 499.2884 506.8069 522.1329 531.7363 575.1707 613.5118 621.1042 649.5214 655.4678 698.4981 708.1447 716.2655 772.9561 815.4631 817.4002 844.5634 925.8448 943.9465 944.4656 984.8554 989.3452 1021.6179 1044.4707 1061.2848 1072.2383 1096.7953 1126.1569 1184.7733 1257.2306 1264.8546 1293.7705 1339.6106 1370.5736 1392.1941 1396.7867 1403.7362 1456.3998 1462.7504 1469.6072 1484.1127 1493.6051 1529.0611 1558.7618 1598.4666 1605.4795 1615.8247 2991.7912 3070.8845 3117.9273 3127.0481 3160.3048 3172.7764 3199.9892 3484.0167 3565.0482 3722.8765 5.7792 4.2626 9.7368 5.4645 5.9555 17.6700 1.0755 8.0445 3.7457 6.9704 5.6460 8.7935 9.2197 3.2092 5.5884 5.0300 5.7669 3.0076 1.2011 3.5523 2.6441 1.1133 6.4698 3.0870 8.0398 6.8260 6.3923 1.5508 4.1510 3.2023 6.2457 9.3577 5.0434 1.4223 1.4216 3.8360 1.3661 3.2576 1.3211 4.9932 2.9582 1.5642 2.4302 2.3452 1.9938 1.8239 1.1100 2.8634 4.4700 1.4302 3.7927 3.5126 1.8597 2.2594 3.8458 1.4052 1.0454 2.2147 2.6367 4.5228 6.1395 3.6613 2.3798 5.4026 1.8420 1.0379 1.0969 1.0904 1.0991 1.0914 1.0948 1.0944 1.0754 1.0443 1.1058 0.0030 0.0037 0.0208 0.0122 0.0473 0.1594 0.0108 0.1521 0.0890 0.2012 0.1661 0.3491 0.4371 0.1703 0.3474 0.3154 0.4776 0.2996 0.1531 0.5218 0.4001 0.1788 1.0778 0.6017 1.7830 1.5515 1.5889 0.3926 1.1933 0.9461 1.8879 3.2940 1.9760 0.5599 0.5974 1.9373 0.7172 1.7121 0.7550 2.8796 1.8191 1.0054 1.6127 1.5886 1.4131 1.3629 0.9180 2.6666 4.2135 1.4104 4.0101 3.8876 2.1237 2.5971 4.4648 1.7561 1.3178 2.8181 3.4218 5.9446 8.4573 5.2414 3.5826 8.2047 2.8336 5.4737 6.0944 6.2458 6.3320 6.4224 6.4933 6.6030 7.6908 7.8203 9.0301 0.1310 0.1169 0.0788 0.1159 0.9555 0.4188 0.5863 1.2622 8.3967 2.1406 1.8766 4.1830 0.5532 5.8685 0.5250 3.0357 21.7223 0.1852 272.7831 0.5576 53.2385 9.7413 7.6994 0.8219 4.4127 2.5415 10.8619 31.9272 12.1334 0.6157 9.4848 32.2644 11.5698 39.2735 64.2422 17.9046 1.4243 14.5192 2.7832 47.5233 30.0632 6.3432 27.9105 7.2953 12.8802 2.0701 5.7871 33.5270 36.7921 4.1885 2.3485 0.3338 23.2945 52.3273 32.6402 61.9630 16.6742 267.7462 135.8370 161.6991 712.9695 471.7807 291.1505 3.7638 486.7703 9.0763 11.4987 14.6382 10.2629 3.7902 4.1565 16.3804 48.2371 118.3102 46.8431 35 35 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 -0.20 0.00 0.00 -0.13 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.30 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.24 0.00 0.00 -0.23 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 -0.23 0.00 0.00 -0.44 0.00 0.00 0.06 0.09 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