Gaussian 09 GINC-KIMIK2023 CBGUSER 000186292 EM64L-G09RevD.01 9-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 407.4202999999998 0 1 AuxInfo=1/0/N:16,17,18,19,11,9,15,13,6,14,20,12,8,10,7,2,1,3,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:27BrBrClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4s6;s4;s6s8;s5s8;s6;s1s7;s10;s2s11;s12s14;s13;s13;s16;s17;s3s18s19;s9;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30995.inp" -scrdir="/scratch/" chk=000186292.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 000186292 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R29 1 2 3 4 4 5 6 6 6 7 8 8 9 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 12 14 20 7 8 10 7 9 11 12 9 10 21 13 14 22 15 16 17 15 23 18 24 19 25 20 26 20 27 1.8873 1.9064 1.7237 1.39 1.4215 1.2153 1.4256 1.4462 1.4022 1.3996 1.3693 1.4878 1.0786 1.4871 1.3908 1.0916 1.39 1.403 1.4083 1.4148 1.0955 1.3971 1.0957 1.3947 1.0952 1.3969 1.0904 1.398 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 7 7 9 4 4 6 4 4 9 6 6 8 5 5 8 6 6 14 1 1 7 10 10 16 2 2 11 12 12 14 13 13 18 13 13 19 16 16 20 17 17 20 3 3 18 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 9 11 11 6 12 12 9 10 10 8 21 21 8 13 13 14 22 22 7 15 15 16 17 17 11 15 15 14 23 23 18 24 24 19 25 25 20 26 26 20 27 27 18 19 19 104.7711 105.5528 119.1587 135.2885 110.9313 126.0816 122.9867 111.8533 117.1304 131.0026 106.891 125.8671 127.2418 118.1005 122.0187 119.8766 117.4635 120.4622 122.0744 120.3273 122.4646 117.2081 122.934 117.1562 119.8944 118.9063 117.9495 123.1442 120.0386 120.1261 119.8353 120.2108 120.5878 119.2014 120.4207 119.3352 120.2437 118.7828 120.5387 120.6784 118.5315 120.7491 120.7191 118.9373 118.9077 122.1549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 7 7 9 9 11 11 7 7 11 11 7 7 9 9 4 4 6 6 4 4 10 10 4 4 9 9 5 5 8 8 6 6 22 22 1 1 7 7 10 10 17 17 10 10 16 16 2 2 11 11 13 13 24 24 13 13 25 25 16 16 26 26 17 17 27 27 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 12 9 10 4 12 4 12 8 21 8 21 14 22 14 22 1 15 1 15 6 21 6 21 5 13 5 13 16 17 16 17 2 15 2 15 14 23 14 23 18 24 18 24 19 25 19 25 12 23 12 23 20 26 20 26 20 27 20 27 3 19 3 19 3 18 3 18 -0.0939 179.6952 0.1913 178.9934 -0.0268 -179.8236 -179.9963 0.207 0.142 -179.7608 -179.8959 0.2013 -0.0717 179.9102 179.9701 -0.048 -0.0676 -179.9854 179.6976 -0.2203 -0.2105 179.6907 -178.7978 1.1034 -171.0253 8.2492 7.5014 -173.2241 -156.1586 22.4085 24.5962 -156.8367 179.9984 -0.0366 0.0168 179.9818 -179.8105 0.1779 0.1055 -179.9061 179.0587 -0.9089 0.5294 -179.4383 -179.4468 0.307 -0.834 178.9198 179.9851 -0.0034 0.0198 -179.9687 0.0543 179.9545 -179.9776 -0.0774 0.5394 -179.6492 -179.2121 0.5993 179.7712 -0.3529 -0.1288 179.7471 179.9316 0.0557 0.1202 -179.7558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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= 9316 NPrTT= 46770 LenC2= 8121 LenP2D= 26485. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 224 RedAO= T EigKep= 4.80D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00884 0.01625 0.01746 0.01763 0.01812 0.01918 0.02006 0.02031 0.02048 0.02063 0.02071 0.02078 0.02095 0.02109 0.02128 0.02130 0.02134 0.02139 0.02140 0.02157 0.02165 0.04077 0.04383 0.13429 0.15688 0.16000 0.16002 0.16003 0.16009 0.16028 0.17776 0.18617 0.20171 0.22005 0.22648 0.23304 0.23464 0.24052 0.24406 0.24738 0.24963 0.25000 0.25001 0.25009 0.25478 0.25634 0.27639 0.33404 0.33717 0.34194 0.34224 0.34280 0.34654 0.34766 0.34823 0.36244 0.36296 0.37620 0.40984 0.41433 0.41612 0.42328 0.42646 0.44142 0.44902 0.45113 0.46076 0.46430 0.46515 0.46649 0.48877 0.49501 0.52077 0.82888 RFO step: Lambda=-1.15057560D-07. 1 2 0.00081368 0.00000023 0.00000019 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.67206 3.70301 3.43572 2.64154 2.70899 2.41251 2.70083 2.73076 2.68163 2.65042 2.62468 2.80600 2.05494 2.83059 2.65359 2.06428 2.66235 2.69017 2.69218 2.69174 2.06460 2.66553 2.06148 2.65617 2.06866 2.66130 2.06645 2.66712 2.06639 1.84755 1.84790 2.08954 2.34575 1.92739 2.21666 2.13914 1.92199 2.13332 2.22783 1.87995 2.23528 2.16795 2.02176 2.10522 2.15621 2.04392 2.12071 2.11856 2.10972 2.11608 2.05738 2.18096 2.02823 2.07397 2.07811 2.05550 2.14958 2.08681 2.09654 2.09983 2.10294 2.10547 2.07478 2.11550 2.06208 2.10560 2.07829 2.10398 2.10092 2.06816 2.11198 2.10304 2.07790 2.07778 2.12751 0.00025 -3.14109 0.00024 3.13363 -0.00062 3.14074 3.14096 -0.00087 0.00075 -3.13901 -3.14083 0.00260 0.00039 -3.14127 -3.14122 0.00031 -0.00023 -3.14137 -3.14155 0.00050 -0.00062 3.13922 -3.13345 0.00639 -3.10485 0.03715 0.02701 -3.11417 -3.08660 0.04653 0.05457 -3.09549 -3.14008 0.00042 0.00157 -3.14111 -3.14083 0.00069 0.00031 -3.14135 3.13244 -0.00946 -0.00048 3.14080 -3.13552 0.00433 -0.00185 3.13800 3.13973 -0.00180 -0.00079 3.14087 0.00226 -3.13980 -3.13902 0.00210 0.00231 -3.13978 -3.13750 0.00360 3.13993 -0.00180 -0.00119 3.14025 3.14098 -0.00047 -0.00012 -3.14156 -0.00001 0.00000 -0.00001 0.00002 -0.00007 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00008 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00012 0.00008 -0.00003 0.00000 0.00003 0.00006 0.00004 -0.00010 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00007 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00003 0.00001 0.00006 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00005 0.00002 0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00004 0.00011 0.00014 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00008 0.00008 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00006 -0.00003 -0.00003 0.00005 -0.00002 -0.00003 0.00004 0.00005 -0.00009 -0.00001 -0.00002 0.00014 -0.00002 -0.00012 -0.00011 -0.00004 -0.00002 0.00020 0.00012 0.00010 0.00002 0.00002 -0.00004 0.00013 0.00007 0.00004 0.00002 0.00002 0.00000 -0.00022 -0.00014 -0.00005 0.00003 0.00011 0.00010 -0.00007 -0.00008 0.00017 0.00006 0.00018 0.00007 -0.00004 0.00000 0.00003 0.00006 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00003 0.00010 0.00014 0.00000 0.00005 -0.00010 -0.00005 0.00002 0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00007 -0.00006 0.00005 0.00003 -0.00001 -0.00003 -0.00005 -0.00002 -0.00006 -0.00003 0.00004 0.00001 0.00006 0.00003 -0.00004 0.00002 0.00000 0.00006 -0.00016 0.00002 0.00000 -0.00001 -0.00002 -0.00005 -0.00002 -0.00018 -0.00002 -0.00005 -0.00004 -0.00002 0.00001 -0.00004 -0.00007 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00000 -0.00005 -0.00003 -0.00007 -0.00003 -0.00003 0.00003 0.00003 -0.00006 -0.00003 0.00004 -0.00001 0.00012 -0.00027 0.00015 -0.00009 -0.00005 0.00013 0.00006 -0.00013 0.00007 -0.00004 0.00002 0.00002 0.00009 -0.00010 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00005 -0.00004 0.00000 0.00004 0.00003 0.00005 -0.00007 0.00001 0.00007 -0.00009 -0.00008 0.00001 0.00007 -0.00006 -0.00003 0.00009 -0.00007 -0.00003 0.00010 0.00014 -0.00003 -0.00012 0.00009 -0.00011 0.00006 -0.00010 0.00006 0.00003 -0.00014 0.00002 -0.00014 -0.00009 -0.00003 -0.00008 -0.00002 0.00008 0.00020 -0.00011 0.00001 0.00006 0.00022 -0.00017 -0.00001 -0.00110 -0.00112 -0.00085 -0.00086 -0.00007 -0.00049 -0.00006 -0.00048 0.00003 0.00005 -0.00003 -0.00001 0.00008 0.00009 -0.00005 -0.00004 -0.00019 -0.00014 0.00024 0.00029 0.00008 0.00022 -0.00031 -0.00017 0.00004 0.00003 0.00002 0.00001 -0.00006 0.00000 -0.00010 -0.00004 0.00019 0.00019 0.00005 0.00005 0.00016 -0.00006 0.00010 -0.00012 -0.00023 0.00000 -0.00022 0.00000 0.00000 0.00003 -0.00004 0.00007 -0.00015 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00015 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00006 -0.00004 -0.00001 -0.00001 0.00001 0.00004 0.00003 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00002 -0.00006 -0.00004 0.00005 -0.00001 0.00011 -0.00030 0.00019 -0.00009 -0.00008 0.00017 0.00017 0.00001 -0.00018 -0.00004 0.00002 0.00002 0.00009 -0.00009 0.00000 -0.00007 0.00006 0.00000 -0.00001 -0.00003 0.00004 -0.00003 0.00000 0.00003 0.00002 0.00004 -0.00006 0.00000 0.00011 -0.00011 -0.00003 -0.00002 0.00004 -0.00001 -0.00005 0.00006 -0.00003 0.00002 0.00001 0.00013 -0.00005 0.00002 0.00007 -0.00023 -0.00005 -0.00014 0.00004 0.00023 -0.00001 0.00013 -0.00012 -0.00007 -0.00007 0.00005 0.00005 0.00012 0.00022 -0.00009 0.00001 -0.00016 0.00008 -0.00022 0.00002 -0.00099 -0.00101 -0.00092 -0.00095 0.00010 -0.00043 0.00012 -0.00040 -0.00001 0.00005 0.00000 0.00006 0.00007 0.00008 -0.00003 -0.00002 -0.00020 -0.00012 0.00034 0.00042 0.00008 0.00028 -0.00042 -0.00022 0.00006 0.00005 0.00000 -0.00001 -0.00010 -0.00003 -0.00018 -0.00010 0.00024 0.00022 0.00004 0.00001 0.00012 -0.00008 0.00004 -0.00016 -0.00019 0.00001 -0.00016 0.00003 3.67206 3.70304 3.43568 2.64161 2.70884 2.41252 2.70083 2.73079 2.68163 2.65040 2.62466 2.80585 2.05493 2.83060 2.65358 2.06427 2.66236 2.69012 2.69215 2.69173 2.06459 2.66554 2.06152 2.65620 2.06865 2.66130 2.06645 2.66709 2.06638 1.84753 1.84794 2.08956 2.34569 1.92735 2.21670 2.13913 1.92210 2.13303 2.22802 1.87986 2.23520 2.16812 2.02193 2.10523 2.15603 2.04388 2.12073 2.11858 2.10981 2.11599 2.05739 2.18089 2.02829 2.07397 2.07810 2.05546 2.14962 2.08678 2.09654 2.09986 2.10296 2.10551 2.07471 2.11550 2.06220 2.10549 2.07826 2.10396 2.10096 2.06816 2.11193 2.10310 2.07787 2.07780 2.12752 0.00039 -3.14114 0.00025 3.13370 -0.00085 3.14069 3.14082 -0.00083 0.00098 -3.13902 -3.14071 0.00248 0.00032 -3.14134 -3.14117 0.00036 -0.00011 -3.14115 3.14155 0.00051 -0.00078 3.13930 -3.13367 0.00641 -3.10584 0.03614 0.02609 -3.11512 -3.08650 0.04610 0.05469 -3.09589 -3.14009 0.00047 0.00156 -3.14105 -3.14076 0.00078 0.00028 -3.14137 3.13224 -0.00958 -0.00014 3.14122 -3.13545 0.00460 -0.00227 3.13778 3.13979 -0.00175 -0.00079 3.14086 0.00216 -3.13982 -3.13920 0.00200 0.00255 -3.13956 -3.13746 0.00361 3.14005 -0.00189 -0.00115 3.14010 3.14079 -0.00046 -0.00028 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000022 0.002453 0.000814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.219087e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 5 6 6 6 7 8 8 9 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 12 14 20 7 8 10 7 9 11 12 9 10 21 13 14 22 15 16 17 15 23 18 24 19 25 20 26 20 27 1.9432 1.9595 1.8181 1.3978 1.4335 1.2766 1.4292 1.4451 1.4191 1.4025 1.3889 1.4849 1.0874 1.4979 1.4042 1.0924 1.4089 1.4236 1.4246 1.4244 1.0925 1.4105 1.0909 1.4056 1.0947 1.4083 1.0935 1.4114 1.0935 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 7 7 9 4 4 6 4 4 9 6 6 8 5 5 8 6 6 14 1 1 7 10 10 16 2 2 11 12 12 14 13 13 18 13 13 19 16 16 20 17 17 20 3 3 18 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 9 11 11 6 12 12 9 10 10 8 21 21 8 13 13 14 22 22 7 15 15 16 17 17 11 15 15 14 23 23 18 24 24 19 25 25 20 26 26 20 27 27 18 19 19 105.857 105.8766 119.7218 134.4015 110.4312 127.0052 122.5637 110.1222 122.2304 127.6455 107.713 128.0723 124.2146 115.8384 120.62 123.5416 117.108 121.5076 121.3844 120.8781 121.2427 117.8792 124.96 116.2088 118.8295 119.0668 117.7713 123.1619 119.5654 120.1231 120.3115 120.4897 120.6344 118.8759 121.2092 118.1488 120.642 119.0772 120.5492 120.3736 118.4971 121.0076 120.4953 119.0549 119.048 121.8971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 8 8 7 7 9 9 11 11 7 7 11 11 7 7 9 9 4 4 6 6 4 4 10 10 4 4 9 9 5 5 8 8 6 6 22 22 1 1 7 7 10 10 17 17 10 10 16 16 2 2 11 11 13 13 24 24 13 13 25 25 16 16 26 26 17 17 27 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 12 9 10 4 12 4 12 8 21 8 21 14 22 14 22 1 15 1 15 6 21 6 21 5 13 5 13 16 17 16 17 2 15 2 15 14 23 14 23 18 24 18 24 19 25 19 25 12 23 12 23 20 26 20 26 20 27 20 27 3 19 3 19 3 18 3 0.0144 -179.9712 0.0136 179.5435 -0.0355 179.9509 179.964 -0.0497 0.0429 -179.8518 -179.9565 0.1489 0.0223 -179.9813 -179.9785 0.018 -0.0134 -179.9875 180.0026 0.0285 -0.0356 179.8641 -179.5335 0.3663 -177.8949 2.1285 1.5477 -178.4289 -176.849 2.6661 3.1266 -177.3584 -179.9136 0.024 0.0899 -179.9724 -179.9563 0.0398 0.0177 -179.9862 179.4757 -0.5422 -0.0277 179.9544 -179.6522 0.248 -0.1059 179.7943 179.8932 -0.1029 -0.0452 179.9588 0.1296 -179.8971 -179.8528 0.1205 0.1323 -179.8962 -179.7654 0.2061 179.905 -0.1034 -0.0684 179.9233 179.9649 -0.0267 -0.0067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 407.4202999999998 AuxInfo=1/0/N:16,17,18,19,11,9,15,13,6,14,20,12,8,10,7,2,1,3,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:27BrBrClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4s6;s4;s6s8;s5s8;s6;s1s7;s10;s2s11;s12s14;s13;s13;s16;s17;s3s18s19;s9;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.719584 0.000000 7.495117 12.423268 0.000000 3.211248 6.024333 6.546709 0.000000 6.756730 8.437076 6.672416 3.572839 0.000000 4.215271 4.152240 8.821592 2.319596 4.324589 0.000000 2.861504 4.644117 7.841948 1.390047 4.545469 1.425620 0.000000 4.610282 6.397685 6.891742 1.421544 2.322473 2.262192 2.227244 0.000000 5.103530 5.482675 8.256816 2.311937 2.962096 1.446234 2.286836 1.369345 0.000000 5.608936 7.879423 5.984827 2.482567 1.215344 3.732485 3.625288 1.487772 2.600356 0.000000 4.758083 2.851593 10.163087 3.626690 5.593245 1.402216 2.438560 3.652970 2.634414 5.105238 0.000000 1.887304 4.166692 8.361121 2.486470 5.907554 2.482698 1.399568 3.594148 3.636378 4.920997 2.871257 0.000000 5.503610 8.807898 4.499283 2.882756 2.367487 4.772457 4.250779 2.574707 3.892947 1.487095 6.174154 5.322191 0.000000 4.197183 1.906353 10.541045 4.118254 6.709256 2.387302 2.738242 4.565605 3.808252 6.053241 1.390769 2.429539 6.918096 0.000000 2.882807 2.857250 9.748378 3.702974 6.862824 2.811596 2.381188 4.566558 4.217792 6.000545 2.467255 1.390050 6.582494 1.414759 0.000000 4.648443 8.645258 3.987395 2.718563 3.611757 4.897380 4.043859 3.038796 4.371194 2.539390 6.246408 4.837306 1.403003 6.749981 6.175313 0.000000 6.692829 10.107445 3.983838 4.207539 2.817988 6.038011 5.572550 3.801250 5.043016 2.471159 7.435949 6.630923 1.408333 8.225310 7.900675 2.433394 0.000000 5.219973 9.806476 2.693002 3.967415 4.772404 6.220400 5.239442 4.421942 5.761751 3.810879 7.540796 5.823790 2.427492 7.924935 7.196320 1.397051 2.807950 0.000000 7.108424 11.121139 2.693542 5.108390 4.201267 7.156101 6.496797 4.978878 6.288289 3.765935 8.555314 7.386858 2.432648 9.218207 8.727159 2.813889 1.394714 2.446299 0.000000 6.442745 10.962808 1.723662 4.985396 4.982162 7.208686 6.332092 5.202185 6.564030 4.261334 8.576663 7.015887 2.775627 9.062359 8.394829 2.404637 2.400485 1.396877 1.398017 0.000000 6.171788 5.871464 8.927431 3.354544 2.929191 2.254563 3.332453 2.196888 1.078643 3.009903 3.076770 4.638932 4.452680 4.409867 5.058831 5.136359 5.443186 6.527247 6.771756 7.209740 0.000000 5.849647 2.986052 10.971948 4.489576 5.856445 2.170192 3.435353 4.227207 2.984376 5.580788 1.091582 3.962829 6.799193 2.176721 3.461117 7.023688 7.999893 8.364844 9.202237 9.338563 3.040339 0.000000 3.022552 2.946106 10.329702 4.628191 7.913269 3.906607 3.385482 5.603743 5.311678 7.007220 3.445569 2.158957 7.479798 2.178060 1.095537 6.949747 8.787329 7.851775 9.522443 9.083734 6.151139 4.349126 0.000000 3.825440 7.748689 4.848333 2.102623 3.948277 4.210092 3.256894 2.739695 3.936414 2.785840 5.482943 3.946816 2.175663 5.878695 5.258427 1.095707 3.431094 2.155454 3.909574 3.396699 4.812236 6.319439 6.009643 0.000000 7.473355 10.418140 4.857239 4.759963 2.517653 6.301061 6.051014 4.077605 5.150691 2.649376 7.665712 7.214650 2.166606 8.581077 8.407961 3.421224 1.095203 3.903008 2.164123 3.400172 5.354542 8.106853 9.349665 4.330877 0.000000 4.979974 9.915992 2.845048 4.395590 5.730751 6.629873 5.516262 5.086841 6.370492 4.700895 7.867695 5.865452 3.418999 8.084704 7.216768 2.165387 3.898327 1.090425 3.431554 2.166706 7.212400 8.759628 7.748685 2.485753 4.993396 0.000000 8.123062 12.124062 2.846190 6.134962 4.875698 8.129797 7.518727 5.927513 7.197500 4.636151 9.528084 8.421979 3.425295 10.226393 9.757086 3.904182 2.165427 3.431573 1.090336 2.168089 7.600486 10.136559 10.554033 4.999842 2.503846 4.327638 0.000000 0.4199005 0.0817937 0.0689408 -9.99141 -9.99063 -9.98412 -9.97711 -9.95576 -9.94939 -9.94505 -9.94375 -9.93137 -9.92871 -9.92789 -9.92787 -9.92730 -9.19953 -7.02475 -7.01164 -7.01072 -1.05808 -0.99707 -0.84537 -0.84414 -0.80408 -0.79058 -0.78374 -0.75046 -0.71914 -0.70598 -0.69820 -0.69084 -0.62848 -0.58276 -0.58082 -0.57392 -0.56147 -0.52930 -0.50106 -0.49814 -0.46124 -0.45346 -0.44794 -0.44223 -0.43111 -0.42341 -0.41322 -0.40683 -0.40255 -0.39313 -0.38354 -0.37620 -0.37095 -0.36727 -0.36165 -0.35073 -0.33896 -0.32715 -0.32598 -0.30662 -0.29826 -0.28185 -0.27876 -0.27141 -0.26768 -0.25309 -0.23916 -0.23464 -0.22998 -0.22539 -0.12332 -0.07434 -0.06545 -0.06299 -0.05785 -0.03719 -0.03617 0.01195 0.02205 0.02658 0.03211 0.03901 0.04374 0.05224 0.05289 0.06189 0.08224 0.09109 0.09480 0.10443 0.11355 0.12622 0.14155 0.14465 0.15686 0.16090 0.16871 0.17173 0.17816 0.18659 0.20059 0.21353 0.21538 0.21810 0.23885 0.24341 0.25501 0.26106 0.27525 0.28122 0.28681 0.29470 0.30163 0.31008 0.31124 0.31919 0.32580 0.33113 0.33741 0.34008 0.34389 0.35117 0.35892 0.36396 0.36650 0.36875 0.37320 0.37742 0.38051 0.38432 0.39066 0.39152 0.40126 0.40485 0.41169 0.41455 0.41923 0.42653 0.43646 0.44625 0.45370 0.45946 0.46377 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-0.02340 0.00856 -0.01165 0.03411 0.07165 -0.00876 0.00705 -0.05215 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.21383 0.80001 1.26758 1.04312 1.35525 0.41949 0.24855 0.52628 0.02114 0.01463 0.01794 1.21368 0.79439 0.93238 1.37978 1.35823 0.15578 0.52763 0.54236 0.00906 0.02515 0.01814 0.74382 1.22404 0.97438 1.00991 1.08850 0.92466 1.79044 1.79607 1.80242 0.22778 0.22757 0.22726 0.77280 0.84175 0.92028 0.67424 0.80398 0.94511 1.13240 0.85919 0.95643 0.90853 1.09161 1.10088 1.23033 0.26187 0.28240 0.44650 1.13245 0.85921 0.97364 0.84680 1.34343 1.07659 0.98238 0.43015 0.20682 0.31910 1.17430 0.81394 0.75732 0.38259 0.93613 0.88790 0.81320 -0.14637 -0.16504 0.21570 1.17432 0.81377 0.76741 0.30296 0.75607 0.95829 0.86108 0.06776 -0.22189 0.15611 1.17447 0.81371 0.77811 0.37302 0.96679 0.72075 0.84563 -0.08927 -0.08612 0.21381 1.17428 0.81402 0.74743 0.57123 0.89345 0.96295 0.79299 0.07628 0.20200 0.21398 1.17447 0.81362 0.78677 0.37840 0.92876 0.87092 0.73270 0.10302 0.08143 0.16983 1.17430 0.81399 0.74887 0.55381 0.91533 0.93594 0.79166 0.05043 0.17354 0.20449 1.17435 0.81395 0.73078 0.77568 0.92116 0.82602 0.84785 0.10816 -0.04948 0.27172 1.17430 0.81385 0.75434 0.42411 0.90127 0.87975 0.85400 -0.07921 -0.06311 0.00493 1.17444 0.81399 0.74506 0.66968 0.78573 0.94113 0.83683 -0.04670 0.06164 0.26567 1.17434 0.81401 0.75368 0.51764 0.90599 0.92911 0.79582 -0.02472 0.08221 0.19571 1.17438 0.81391 0.75729 0.55904 0.94116 0.84612 0.83158 0.11528 0.08319 0.16524 1.17438 0.81398 0.75521 0.55615 0.89824 0.88096 0.83704 0.04933 0.17990 0.21257 1.17434 0.81403 0.75098 0.52070 0.89302 0.89121 0.85061 -0.04196 0.20376 0.17904 1.17434 0.81404 0.75117 0.52664 0.93744 0.85814 0.83921 0.16374 0.02625 0.12577 1.17441 0.81392 0.75844 0.61499 0.84666 0.85823 0.88344 -0.00717 0.06992 0.14305 0.50945 0.18836 0.51103 0.21388 0.50718 0.22377 0.51004 0.21828 0.51039 0.21263 0.51297 0.22720 0.51304 0.22532 1.1133 -0.3613 0.4813 1.2656 -139.6495 -141.0718 -139.5735 2.7668 1.9453 -1.8268 0.4488 -0.9735 0.5247 2.7668 1.9453 -1.8268 -106.6030 105.6886 -50.6416 1.0786 70.7055 -40.3680 -49.4382 41.6041 -1.9893 1.2782 -11812.1110 -2219.1224 -444.5535 -195.7360 -194.4346 18.9602 291.0639 -356.1700 287.2781 -2278.1088 -2037.4937 -450.2008 29.5621 -134.4069 -23.7319 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 0 407.4202999999998 AuxInfo=1/0/N:16,17,18,19,11,9,15,13,6,14,20,12,8,10,7,2,1,3,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:27BrBrClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4s6;s4;s6s8;s5s8;s6;s1s7;s10;s2s11;s12s14;s13;s13;s16;s17;s3s18s19;s9;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.817816 0.000000 8.313022 13.059042 0.000000 3.287725 6.112856 6.986821 0.000000 6.944592 8.439352 6.808595 3.667169 0.000000 4.277024 4.227674 9.204946 2.321947 4.282461 0.000000 2.922402 4.726520 8.342320 1.397844 4.589833 1.429216 0.000000 4.701202 6.502483 7.122064 1.433533 2.342443 2.288797 2.259213 0.000000 5.174044 5.550172 8.496680 2.313884 2.890172 1.445058 2.293654 1.388920 0.000000 5.772774 7.967921 6.129708 2.555455 1.276643 3.741255 3.682683 1.484873 2.579385 0.000000 4.831195 2.912957 10.601058 3.651224 5.527590 1.419060 2.463220 3.693757 2.640359 5.118657 0.000000 1.943170 4.237193 9.006937 2.506220 5.971652 2.483468 1.402542 3.630643 3.642610 4.998259 2.888109 0.000000 5.839477 9.037582 4.635359 3.077603 2.412770 4.885443 4.439318 2.628001 3.937505 1.497882 6.302604 5.559141 0.000000 4.259491 1.959550 11.105046 4.153638 6.690348 2.408643 2.767523 4.618996 3.825470 6.100191 1.404220 2.448299 7.103930 0.000000 2.932680 2.910300 10.412024 3.742038 6.903143 2.830887 2.408313 4.623496 4.239364 6.078982 2.487769 1.408855 6.818697 1.424407 0.000000 4.938619 9.001009 4.101847 2.898148 3.729911 5.109141 4.275814 3.135542 4.522475 2.591124 6.500223 5.108774 1.423579 7.042024 6.478501 0.000000 7.215567 10.364905 4.094967 4.491259 2.783658 6.163355 5.835406 3.874757 5.060842 2.481561 7.565233 6.980368 1.424643 8.451988 8.227300 2.451957 0.000000 5.702742 10.273127 2.788503 4.225656 4.872212 6.489096 5.562921 4.544465 5.932135 3.867022 7.864239 6.233957 2.460458 8.321104 7.634861 1.410536 2.826420 0.000000 7.768437 11.490817 2.790936 5.449205 4.188751 7.350852 6.840357 5.085345 6.353117 3.795224 8.767703 7.848472 2.465861 9.548235 9.171830 2.839779 1.405584 2.464918 0.000000 7.090632 11.427389 1.818104 5.317123 5.032959 7.466372 6.702138 5.331021 6.696318 4.312030 8.875469 7.504932 2.817257 9.467959 8.889597 2.429755 2.420880 1.408300 1.411378 0.000000 6.254987 5.968256 9.038257 3.355440 2.734685 2.282262 3.355500 2.193200 1.087429 2.920422 3.112522 4.664595 4.404325 4.456829 5.105825 5.237260 5.308509 6.623648 6.678898 7.220531 0.000000 5.923528 3.027370 11.348765 4.518919 5.756388 2.197098 3.464377 4.274056 3.002729 5.581631 1.092368 3.980402 6.897303 2.182377 3.477124 7.270332 8.062727 8.663572 9.339697 9.582552 3.092252 0.000000 3.050323 2.995097 11.059224 4.662215 7.959855 3.923183 3.406006 5.655532 5.329861 7.088028 3.466701 2.173353 7.728803 2.189390 1.092538 7.255649 9.148464 8.316390 10.017645 9.626430 6.195979 4.365729 0.000000 3.854110 8.116309 4.948549 2.136760 4.114493 4.448508 3.420271 2.838678 4.150938 2.852435 5.779009 4.099629 2.190724 6.167472 5.490886 1.090890 3.448406 2.160049 3.930572 3.413574 5.028784 6.643364 6.218691 0.000000 7.978351 10.579916 4.968395 5.015014 2.392869 6.353706 6.266264 4.114003 5.092757 2.630012 7.704050 7.517957 2.167811 8.726757 8.673536 3.434879 1.094685 3.920884 2.177714 3.422759 5.111979 8.061974 9.653707 4.343998 0.000000 5.421637 10.458111 2.916594 4.621685 5.854586 6.939574 5.846566 5.217829 6.581854 4.765598 8.253781 6.285263 3.454135 8.538459 7.691058 2.180227 3.919877 1.093521 3.451756 2.176342 7.373641 9.135272 8.249484 2.493193 5.014387 0.000000 8.859218 12.494602 2.921637 6.499203 4.831531 8.318079 7.882214 6.033958 7.241314 4.662089 9.727509 8.922502 3.460548 10.563219 10.233156 3.933207 2.180584 3.452088 1.093488 2.180385 7.460374 10.242847 11.093913 5.023941 2.526833 4.349036 0.000000 0.4106966 0.0749622 0.0634057 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= 216 216 216 216 216 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 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= 9316 NPrTT= 46770 LenC2= 8031 LenP2D= 26089. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 224 RedAO= T EigKep= 5.37D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 215 215 215 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1211.70464791490 -1211.65531850877 0.049329406122 -1211.89824877085 -0.242930262077 -1211.94257131185 -0.044322541000 -1212.00081277968 -0.058241467832 -1212.00468557289 -0.003872793207 -1212.00510897489 -0.000423402002 -1212.00523609061 -0.000127115719 -1212.00524957002 -0.000013479412 -1212.00525029796 -0.000000727939 -1212.00525042545 -0.000000127494 -1212.00525044461 -0.000000019151 -1212.00525044520 -0.000000000599 -1212.00525044539 -0.000000000186 -1212.00525044536 0.000000000034 -1212.00525044536 -0.000000000005 -1212.00525045 16 1.190416601434e+03 -5.650216741878e+03 1.839812036339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399620. IVT= 171820 IEndB= 171820 NGot= 939524096 MDV= 621819677 LenX= 621819677 LenY= 621769060 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.38023522e-01 -1.42150070e-01 1.89342625e-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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.009822420 -0.018907094 0.002997873 0.019878032 -0.000207316 0.002020239 -0.035928259 -0.026344729 0.006018108 0.008771000 0.000569886 -0.001492013 -0.010883854 0.075933303 -0.029054480 -0.011047987 -0.004282205 -0.000481037 0.003900561 -0.003064210 0.000621587 -0.021771560 -0.003009993 0.000286903 0.014265228 0.000367424 0.001157022 0.015034359 -0.061196854 0.024045674 0.003516668 0.012926896 -0.002295727 -0.004311269 0.013379199 -0.003334118 0.006532925 0.004273272 -0.003413949 -0.004173302 -0.002499865 0.000096321 0.012544887 -0.008476423 0.003004223 0.006859783 -0.007100443 0.010659109 -0.002670200 0.007769859 -0.006011072 0.003888731 -0.003179480 0.005126061 -0.003157985 0.006028749 -0.005550233 0.016955202 0.011321124 -0.002368289 -0.002720051 0.006341473 -0.001622355 0.002122284 -0.000163144 0.000251966 -0.000897185 0.001352321 -0.000326350 -0.005020986 0.000162420 -0.001431980 0.001136112 0.000008263 0.000452850 -0.000755922 -0.001655167 0.001528226 -0.002244791 -0.000347267 -0.000884558 0.075933303 0.014395137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1212.02037173997 -1212.02098875950 -0.000617019528 -1212.02098775388 0.000001005619 -1212.02098946055 -0.000001706666 -1212.02099181811 -0.000002357565 -1212.02099232417 -0.000000506057 -1212.02099232857 -0.000000004398 -1212.02099232917 -0.000000000608 -1212.02099232937 -0.000000000194 -1212.02099232934 0.000000000027 -1212.02099232938 -0.000000000038 -1212.02099233 11 1.189454265666e+03 -5.589963980884e+03 1.810227887905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399620. IVT= 171820 IEndB= 171820 NGot= 939524096 MDV= 621819677 LenX= 621819677 LenY= 621769060 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717767 -18.864507 -18.770150 -10.016964 -10.006188 -9.999019 -9.999007 -9.992049 -9.988195 -9.961823 -9.956405 -9.952043 -9.947834 -9.943182 -9.936870 -9.936619 -9.935247 -9.933295 -9.196772 -7.022485 -7.009003 -7.008298 -1.053520 -0.965339 -0.840058 -0.827204 -0.795355 -0.780982 -0.778707 -0.748773 -0.718620 -0.706291 -0.698486 -0.694881 -0.632232 -0.584372 -0.581520 -0.575407 -0.561899 -0.532053 -0.500839 -0.498504 -0.460368 -0.448950 -0.444073 -0.442451 -0.430012 -0.422103 -0.414860 -0.406749 -0.402850 -0.387372 -0.381820 -0.375118 -0.366695 -0.366196 -0.352993 -0.351989 -0.338881 -0.325567 -0.323252 -0.301407 -0.297657 -0.281767 -0.279982 -0.272575 -0.268214 -0.255896 -0.240517 -0.238835 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115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.21544 0.79430 1.29282 1.03180 1.32752 0.45434 0.26123 0.51095 0.02224 0.01390 0.01804 1.21520 0.78836 0.92048 1.37370 1.36255 0.16602 0.53484 0.55025 0.00881 0.02453 0.01940 0.74384 1.22401 0.97470 1.01021 1.09006 0.92795 1.78756 1.79795 1.80193 0.22840 0.22767 0.22775 0.73096 0.86233 0.90878 0.66530 0.86597 0.96201 1.13239 0.85923 0.95403 0.91103 1.07255 1.12321 1.22270 0.25863 0.31402 0.43144 1.13255 0.85913 0.97689 0.87114 1.34004 1.03487 0.98303 0.45539 0.23367 0.33574 1.17431 0.81395 0.75651 0.40054 0.93097 0.87961 0.81825 -0.13016 -0.13005 0.18487 1.17434 0.81380 0.76798 0.30245 0.75257 0.94630 0.86816 0.04781 -0.18562 0.12594 1.17450 0.81372 0.77607 0.39039 0.95638 0.73021 0.83212 -0.09407 -0.02615 0.18959 1.17432 0.81401 0.74897 0.58246 0.88647 0.94690 0.79669 0.05854 0.20015 0.21160 1.17455 0.81363 0.78293 0.42706 0.92121 0.84340 0.72600 0.07358 0.07340 0.16511 1.17434 0.81401 0.74990 0.56590 0.90433 0.92329 0.79753 0.03962 0.18057 0.20480 1.17443 0.81396 0.73083 0.78659 0.91372 0.80361 0.83944 0.11300 -0.01837 0.23915 1.17435 0.81386 0.75246 0.45963 0.89978 0.89294 0.81586 -0.10724 -0.14587 0.15257 1.17452 0.81400 0.74602 0.67579 0.76474 0.92204 0.83918 -0.01474 0.06255 0.24387 1.17437 0.81403 0.75544 0.52936 0.90215 0.91209 0.80209 -0.00920 0.07829 0.19297 1.17440 0.81394 0.75611 0.58185 0.95702 0.88417 0.76424 0.11879 0.06368 0.19456 1.17440 0.81399 0.75609 0.56444 0.90756 0.92606 0.76849 0.02674 0.18837 0.20964 1.17437 0.81404 0.75163 0.53384 0.89565 0.92097 0.80311 -0.07502 0.18700 0.21484 1.17437 0.81406 0.75167 0.54641 0.95096 0.87483 0.79472 0.14665 -0.01514 0.18291 1.17454 0.81393 0.75540 0.65209 0.80939 0.88313 0.82798 -0.02726 0.02307 0.19914 0.50476 0.19099 0.50971 0.21418 0.50743 0.21922 0.51044 0.19388 0.50814 0.20589 0.51073 0.22824 0.51080 0.22717 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 Cl O O C C C C C C C C C C C C C C C H H H H H H H 0.057429 0.035851 -0.037357 -0.279228 -0.222457 0.301200 0.386279 0.257251 -0.420111 -0.000868 -0.354291 -0.396350 0.291658 -0.227979 -0.151603 -0.308770 -0.335789 -0.220433 -0.221438 -0.111411 0.304250 0.276111 0.273343 0.295684 0.285967 0.261032 0.262033 0.00000 4.62237332e-01 -1.34119891e-01 1.15360285e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1749 -0.3409 0.2932 1.2580 -141.1548 -139.2417 -142.8598 0.3746 0.4911 -2.0950 -0.0694 1.8437 -1.7743 0.3746 0.4911 -2.0950 -103.0030 96.6286 -71.4979 -17.5077 79.1805 -40.5676 -40.8068 36.2026 -10.0967 -3.8116 -13109.7227 -2086.9129 -543.5911 -306.6090 -303.0227 -2.0488 358.2327 -441.1458 389.2142 -2425.2628 -2291.4969 -442.2859 35.8145 -159.4289 -25.4802 0 -1212.0209923 3.128E-9 2.463E-5 -0.05158,1.3707646,-1.3191845,0.2785109,0.3651133,-1.5576065 C01 [X(C15H7Br2Cl1O2)] 0.4622373 -0.1341199 0.1153603 @ 0.000016197 0.000006813 -0.000000287 -0.000003540 -0.000000890 0.000000064 0.000013055 0.000005549 0.000001876 -0.000100714 0.000060075 -0.000015588 -0.000012739 0.000004928 0.000010366 0.000001434 -0.000010614 0.000025784 0.000039692 -0.000026683 -0.000005526 0.000023804 -0.000005240 0.000015722 -0.000026310 0.000011403 -0.000038097 0.000060942 -0.000048388 0.000023547 0.000009009 0.000004344 0.000002025 -0.000026946 0.000013792 -0.000009725 -0.000023479 -0.000029577 -0.000036548 -0.000030508 0.000005303 0.000000890 0.000021144 -0.000006248 0.000006387 0.000005165 0.000063203 -0.000019781 0.000042677 0.000004936 0.000029437 -0.000027233 -0.000035452 0.000008810 -0.000043056 -0.000034329 0.000009992 0.000030189 0.000033375 -0.000016854 0.000015082 -0.000007644 0.000007510 -0.000003992 -0.000003180 0.000000592 -0.000004048 0.000001399 -0.000000810 0.000020278 -0.000009380 0.000010926 -0.000013017 -0.000004612 0.000000410 0.000004923 0.000007065 -0.000004405 0.000011991 0.000000051 -0.000006716 407.4202999999998 AuxInfo=1/0/N:16,17,18,19,11,9,15,13,6,14,20,12,8,10,7,2,1,3,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:27BrBrClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4s6;s4;s6s8;s5s8;s6;s1s7;s10;s2s11;s12s14;s13;s13;s16;s17;s3s18s19;s9;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000186292 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H7Br2ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 407.4202999999998 0 1 AuxInfo=1/0/N:16,17,18,19,11,9,15,13,6,14,20,12,8,10,7,2,1,3,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:27BrBrClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4s6;s4;s6s8;s5s8;s6;s1s7;s10;s2s11;s12s14;s13;s13;s16;s17;s3s18s19;s9;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8623.inp" -scrdir="/scratch/" chk=000186292-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 000186292 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000104 0.000034 0.083197 0.025578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.963872e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1378.2608439538 224 510 224 72 72 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 0 407.4202999999998 AuxInfo=1/0/N:16,17,18,19,11,9,15,13,6,14,20,12,8,10,7,2,1,3,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:27BrBrClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4s6;s4;s6s8;s5s8;s6;s1s7;s10;s2s11;s12s14;s13;s13;s16;s17;s3s18s19;s9;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.817817 0.000000 8.313022 13.059042 0.000000 3.287725 6.112856 6.986820 0.000000 6.944592 8.439351 6.808595 3.667169 0.000000 4.277025 4.227674 9.204946 2.321947 4.282461 0.000000 2.922402 4.726520 8.342320 1.397845 4.589833 1.429216 0.000000 4.701202 6.502483 7.122064 1.433533 2.342443 2.288797 2.259213 0.000000 5.174044 5.550172 8.496679 2.313883 2.890171 1.445059 2.293654 1.388920 0.000000 5.772774 7.967920 6.129708 2.555454 1.276643 3.741254 3.682683 1.484872 2.579384 0.000000 4.831195 2.912958 10.601057 3.651224 5.527589 1.419059 2.463220 3.693758 2.640359 5.118656 0.000000 1.943169 4.237194 9.006936 2.506220 5.971652 2.483468 1.402543 3.630643 3.642611 4.998258 2.888109 0.000000 5.839477 9.037582 4.635359 3.077603 2.412771 4.885443 4.439318 2.628000 3.937505 1.497883 6.302604 5.559141 0.000000 4.259492 1.959550 11.105047 4.153639 6.690348 2.408643 2.767523 4.618997 3.825471 6.100191 1.404220 2.448299 7.103930 0.000000 2.932681 2.910300 10.412024 3.742038 6.903143 2.830887 2.408313 4.623497 4.239364 6.078981 2.487769 1.408855 6.818697 1.424407 0.000000 4.938619 9.001009 4.101846 2.898148 3.729911 5.109142 4.275815 3.135542 4.522475 2.591124 6.500223 5.108774 1.423578 7.042024 6.478501 0.000000 7.215567 10.364904 4.094967 4.491258 2.783658 6.163355 5.835406 3.874756 5.060841 2.481561 7.565232 6.980368 1.424643 8.451988 8.227299 2.451957 0.000000 5.702742 10.273127 2.788503 4.225655 4.872212 6.489095 5.562920 4.544464 5.932134 3.867021 7.864238 6.233956 2.460457 8.321104 7.634860 1.410536 2.826419 0.000000 7.768437 11.490817 2.790935 5.449205 4.188751 7.350852 6.840357 5.085345 6.353117 3.795224 8.767703 7.848472 2.465861 9.548235 9.171830 2.839779 1.405584 2.464918 0.000000 7.090632 11.427389 1.818104 5.317123 5.032959 7.466372 6.702138 5.331020 6.696317 4.312030 8.875468 7.504932 2.817257 9.467959 8.889597 2.429755 2.420880 1.408301 1.411377 0.000000 6.254988 5.968256 9.038256 3.355440 2.734684 2.282262 3.355500 2.193200 1.087430 2.920422 3.112522 4.664596 4.404325 4.456830 5.105826 5.237260 5.308509 6.623647 6.678898 7.220530 0.000000 5.923528 3.027371 11.348765 4.518919 5.756388 2.197098 3.464377 4.274057 3.002729 5.581631 1.092369 3.980403 6.897303 2.182378 3.477124 7.270332 8.062726 8.663572 9.339697 9.582552 3.092252 0.000000 3.050323 2.995097 11.059224 4.662215 7.959855 3.923183 3.406006 5.655533 5.329862 7.088028 3.466702 2.173354 7.728803 2.189390 1.092538 7.255649 9.148463 8.316390 10.017645 9.626430 6.195979 4.365730 0.000000 3.854110 8.116308 4.948549 2.136760 4.114493 4.448508 3.420271 2.838677 4.150937 2.852434 5.779008 4.099629 2.190723 6.167472 5.490886 1.090891 3.448406 2.160049 3.930572 3.413574 5.028784 6.643364 6.218691 0.000000 7.978352 10.579916 4.968395 5.015014 2.392870 6.353707 6.266264 4.114003 5.092757 2.630013 7.704050 7.517957 2.167811 8.726758 8.673537 3.434879 1.094686 3.920884 2.177714 3.422758 5.111979 8.061975 9.653707 4.343998 0.000000 5.421637 10.458111 2.916594 4.621685 5.854587 6.939574 5.846566 5.217829 6.581855 4.765598 8.253782 6.285263 3.454135 8.538460 7.691058 2.180227 3.919878 1.093521 3.451757 2.176342 7.373641 9.135273 8.249484 2.493194 5.014388 0.000000 8.859218 12.494602 2.921636 6.499203 4.831531 8.318080 7.882214 6.033957 7.241313 4.662089 9.727509 8.922502 3.460548 10.563220 10.233156 3.933207 2.180584 3.452089 1.093488 2.180385 7.460374 10.242847 11.093913 5.023941 2.526832 4.349036 0.000000 C15H7Br2ClO2 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 0 407.4202999999998 AuxInfo=1/0/N:16,17,18,19,11,9,15,13,6,14,20,12,8,10,7,2,1,3,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:27BrBrClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s4s6;s4;s6s8;s5s8;s6;s1s7;s10;s2s11;s12s14;s13;s13;s16;s17;s3s18s19;s9;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4106966 0.0749622 0.0634057 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= 9316 NPrTT= 46770 LenC2= 8031 LenP2D= 26089. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 224 RedAO= T EigKep= 5.37D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 215 215 215 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1211.73592404978 -1211.02898751900 0.706936530787 -1211.54816845069 -0.519180931696 -1211.83018693464 -0.282018483945 -1211.99901347765 -0.168826543009 -1212.00728238556 -0.008268907909 -1212.01943315498 -0.012150769426 -1212.02081280099 -0.001379646007 -1212.02092569617 -0.000112895177 -1212.02093371747 -0.000008021300 -1212.02093511537 -0.000001397906 -1212.02093538726 -0.000000271887 -1212.02093545801 -0.000000070754 -1212.02093547748 -0.000000019465 -1212.02093547968 -0.000000002204 -1212.02093547980 -0.000000000121 -1212.02093547985 -0.000000000041 -1212.02093547987 -0.000000000020 -1212.02093548 18 1.189454531737e+03 -5.589964568328e+03 1.810228257157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399980. IVT= 172180 IEndB= 172180 NGot= 939524096 MDV= 621819317 LenX= 621819317 LenY= 621768700 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= 25200 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= 939523598 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236265. 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= 25200 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= 1.30D-14 1.19D-09 XBig12= 1.07D+03 2.27D+01. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.30D-14 1.19D-09 XBig12= 2.40D+02 2.64D+00. 81 vectors produced by pass 2 Test12= 1.30D-14 1.19D-09 XBig12= 1.85D+00 2.11D-01. 81 vectors produced by pass 3 Test12= 1.30D-14 1.19D-09 XBig12= 3.38D-03 6.63D-03. 80 vectors produced by pass 4 Test12= 1.30D-14 1.19D-09 XBig12= 1.31D-06 1.10D-04. 24 vectors produced by pass 5 Test12= 1.30D-14 1.19D-09 XBig12= 2.13D-10 1.46D-06. 2 vectors produced by pass 6 Test12= 1.30D-14 1.19D-09 XBig12= 4.48D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 431 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.902 19.543 232.161 -1.612 1.986 72.125 697.533 42.705 531.290 -4.696 6.694 105.965 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2066.800S Mon Oct 9 17:55:30 2017 -100.71777 -18.86450 -18.77014 -10.01696 -10.00619 -9.99901 -9.99900 -9.99205 -9.98819 -9.96182 -9.95640 -9.95204 -9.94783 -9.94317 -9.93686 -9.93661 -9.93523 -9.93329 -9.19677 -7.02249 -7.00900 -7.00830 -1.05352 -0.96533 -0.84006 -0.82720 -0.79535 -0.78098 -0.77871 -0.74877 -0.71862 -0.70629 -0.69848 -0.69488 -0.63223 -0.58437 -0.58152 -0.57540 -0.56190 -0.53205 -0.50083 -0.49850 -0.46037 -0.44895 -0.44407 -0.44245 -0.43001 -0.42210 -0.41486 -0.40675 -0.40285 -0.38737 -0.38182 -0.37512 -0.36669 -0.36619 -0.35299 -0.35199 -0.33888 -0.32556 -0.32325 -0.30140 -0.29766 -0.28176 -0.27998 -0.27257 -0.26821 -0.25589 -0.24052 -0.23883 -0.23317 -0.22849 -0.13512 -0.08305 -0.08242 -0.06741 -0.06421 -0.05391 -0.04130 -0.02588 0.01632 0.02182 0.03276 0.03419 0.03856 0.04875 0.05226 0.05408 0.07455 0.08735 0.09069 0.10212 0.10938 0.12084 0.13752 0.14161 0.14752 0.15535 0.16196 0.17161 0.17693 0.18968 0.19866 0.20548 0.21354 0.22035 0.23369 0.23664 0.24570 0.25545 0.25956 0.27976 0.28061 0.28851 0.29766 0.30475 0.30615 0.31010 0.32207 0.32396 0.32876 0.33050 0.33971 0.34142 0.35194 0.35961 0.36022 0.36160 0.36497 0.37222 0.37570 0.38144 0.38195 0.38910 0.39404 0.39859 0.40013 0.40643 0.41056 0.42664 0.43613 0.44237 0.44667 0.45289 0.46399 0.46524 0.47704 0.48711 0.49388 0.49626 0.51887 0.51965 0.52821 0.55975 0.57166 0.57537 0.59341 0.59980 0.61121 0.62296 0.63257 0.67412 0.67987 0.69456 0.71740 0.72858 0.74717 0.74995 0.76168 0.77165 0.77829 0.78429 0.83107 0.86389 0.88310 0.89638 0.91459 0.93293 0.94700 0.95495 0.96795 0.98242 1.00744 1.02014 1.03704 1.04654 1.07071 1.08760 1.10209 1.15413 1.18388 1.20640 1.23420 1.28498 1.30944 1.35896 1.38412 1.46432 1.66802 1.76349 5.86030 5.89321 5.89543 7.45731 8.14283 8.79877 22.21803 22.35523 22.43143 22.47532 22.51189 22.53336 22.54980 22.58908 22.60862 22.65279 22.67528 22.68269 22.70683 22.74741 22.75962 41.50512 41.53501 217.70006 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 Cl O O C C C C C C C C C C C C C C C H H H H H H H 0.057432 0.035854 -0.037363 -0.279281 -0.222468 0.301130 0.386393 0.257455 -0.420148 -0.000975 -0.354274 -0.396364 0.291787 -0.228004 -0.151653 -0.308908 -0.335698 -0.220509 -0.221415 -0.111410 0.304240 0.276088 0.273368 0.295683 0.285943 0.261061 0.262037 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br Cl O O C C C C C C C C C C C C C C C 0.057432 0.035854 -0.037363 -0.279281 -0.222468 0.301130 0.386393 0.257455 -0.115908 -0.000975 -0.078186 -0.396364 0.291787 -0.228004 0.121715 -0.013225 -0.049755 0.040552 0.040622 -0.111410 0.00000 -4.67781472e-01 1.59463637e-01 2.88607199e-02 4.08901711e+02 1.95429499e+01 2.32161103e+02 -1.61234128e+00 1.98613430e+00 7.21250956e+01 -3.5020 -1.4500 0.0002 0.0010 0.0010 1.7701 10.1655 21.9577 41.4585 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 9.8186 21.8935 41.4567 67.9730 89.4143 106.8095 115.6456 132.8472 148.0579 182.0066 222.7266 249.8512 272.2698 277.6211 303.5653 316.9165 344.2946 372.8458 405.9562 443.3064 470.3952 505.2042 510.8957 556.6068 570.5418 585.3040 620.7572 626.6984 683.2564 692.0084 710.9516 739.9560 757.1458 820.8539 837.9664 848.6206 853.0549 860.3054 868.2802 901.6272 921.4203 930.3740 981.4467 994.9097 999.6035 1068.2273 1073.4177 1112.0844 1115.5033 1143.2053 1191.2434 1197.2062 1227.5207 1258.9311 1283.9117 1301.8146 1368.5455 1371.1760 1401.6360 1404.5318 1428.3468 1474.0363 1504.1602 1549.5379 1564.3733 1576.9015 1595.6523 1607.3983 3155.9170 3168.3445 3176.5198 3179.6489 3185.2113 3200.2350 3242.2508 8.5318 5.7508 19.4139 10.1381 11.2927 19.5831 20.2894 6.7214 8.3012 12.7079 16.1426 6.2093 5.0022 11.7109 6.4221 9.8027 8.9110 9.2026 2.9151 8.3021 3.6569 6.1481 5.2444 6.9413 4.2945 4.2065 7.4178 7.5119 10.1718 4.3055 7.5944 4.9503 3.4698 7.3950 1.2670 8.6776 1.4567 1.5305 1.4148 1.5520 4.5687 7.2197 1.3664 1.3628 4.0105 2.2795 2.8828 1.9401 1.4065 3.5818 1.1680 1.9467 2.2778 3.4354 3.6230 1.2759 4.9464 5.0774 4.2279 5.7969 4.4898 2.3478 10.2904 7.9635 8.2981 7.7714 6.1984 9.6266 1.0887 1.0913 1.0968 1.0938 1.0929 1.0946 1.0986 0.0005 0.0016 0.0197 0.0276 0.0532 0.1316 0.1599 0.0699 0.1072 0.2480 0.4718 0.2284 0.2185 0.5318 0.3487 0.5801 0.6224 0.7537 0.2830 0.9613 0.4767 0.9245 0.8065 1.2670 0.8236 0.8491 1.6841 1.7383 2.7978 1.2148 2.2616 1.5969 1.1720 2.9358 0.5242 3.6819 0.6246 0.6674 0.6284 0.7434 2.2854 3.6820 0.7755 0.7948 2.3611 1.5326 1.9570 1.4137 1.0312 2.7580 0.9765 1.6439 2.0222 3.2079 3.5188 1.2739 5.4584 5.6244 4.8938 6.7376 5.3969 3.0056 13.7173 11.2658 11.9649 11.3857 9.2984 14.6545 6.3888 6.4545 6.5205 6.5156 6.5327 6.6051 6.8045 0.2569 0.0055 0.2048 0.2796 2.3219 0.0236 0.1221 3.1943 0.1366 3.7625 3.4170 2.8126 0.4053 3.2677 1.5158 1.2719 0.0331 0.2034 0.0225 52.2076 12.2406 1.8175 2.0464 14.3567 2.6728 9.4370 2.5090 7.0214 68.3003 7.9701 5.4255 19.3545 35.5374 46.3707 3.3068 52.6995 34.0472 0.2434 22.0019 44.0558 97.9376 14.0980 1.0049 1.5961 43.6440 4.9460 74.3769 44.6362 7.0165 126.1027 75.3665 7.3605 17.6375 220.2828 227.6863 0.2472 28.3014 5.7910 7.0277 25.1345 17.6216 33.0323 170.8391 329.1919 27.7382 24.0706 149.2640 0.8897 0.4775 1.0879 4.4619 0.3142 1.5892 11.1686 4.2630 35 35 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.01 0.01 0.14 0.00 -0.01 -0.12 0.01 -0.01 -0.20 0.00 0.01 0.09 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.01 0.07 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.01 0.01 0.02 -0.21 0.00 -0.02 0.22 0.01 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