Gaussian 09 GINC-KIMIK2155 CBGUSER 000154241 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 326.10269999999974 0 1 AuxInfo=1/0/N:20,12,16,11,8,7,13,10,14,15,17,18,21,6,4,9,19,5,1,3,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,20.1/rA:35BrON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s4;s6;s5;s7;s8;s9s11;s6;s6;s10s12;s14;s15;s1s17s18;s2;s3s9;s7;s8;s10;s11;s13;s12;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20892.inp" -scrdir="/scratch/" chk=000154241.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154241 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 20 20 20 19 5 20 21 5 7 8 10 9 14 15 11 22 12 23 13 21 16 24 13 25 16 27 26 17 28 18 29 30 19 31 19 32 33 34 35 1.8902 1.3636 1.4257 1.1607 1.3866 1.4732 1.387 1.3949 1.4545 1.3947 1.3949 1.3429 1.0882 1.3949 1.0864 1.3607 1.4416 1.395 1.0868 1.4523 1.0854 1.3947 1.0861 1.0909 1.3949 1.0875 1.395 1.0875 1.0861 1.3949 1.0869 1.3949 1.087 1.0946 1.0945 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 7 2 2 4 9 9 14 4 4 11 4 4 12 6 6 13 5 5 16 7 7 13 8 8 16 9 9 11 6 6 17 6 6 18 10 10 12 14 14 19 15 15 19 1 1 17 2 2 2 33 33 34 2 4 4 4 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 7 8 8 4 10 10 14 15 15 11 22 22 12 23 23 13 21 21 16 24 24 13 25 25 16 27 27 11 26 26 17 28 28 18 29 29 12 30 30 19 31 31 19 32 32 17 18 18 33 34 35 34 35 35 116.9833 120.4735 121.172 118.3546 121.7856 118.7997 119.4147 120.0021 119.9925 120.0054 124.9575 115.5711 119.4702 119.4102 122.6941 117.8827 120.0208 119.4919 120.4801 120.0017 120.4402 119.5581 122.5798 120.4669 116.9387 119.9999 120.034 119.9654 127.4006 117.8011 114.7979 120.0 120.9307 119.0692 120.0005 120.9202 119.0793 120.0016 120.0014 119.9969 120.0011 119.0773 120.9216 119.9906 119.0801 120.9293 120.0171 119.9804 120.0024 110.4036 110.9672 108.2303 109.9925 108.6004 108.5772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 3 3 21 21 9 9 4 4 -1 -2 181.2169 estimate D2E/DX2|estimate D2E/DX2 179.9892 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 20 20 5 5 5 7 7 8 8 5 5 8 8 5 5 7 7 2 2 4 4 14 14 15 15 9 9 15 15 9 9 14 14 4 4 22 22 4 4 23 23 6 6 21 21 5 5 24 24 7 7 25 25 8 8 27 27 6 6 28 28 6 6 29 29 14 14 31 31 15 15 32 32 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 20 20 20 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 10 33 34 35 2 10 2 10 11 22 11 22 12 23 12 23 16 24 16 24 13 21 13 21 17 28 17 28 18 29 18 29 13 25 13 25 16 27 16 27 11 26 11 26 12 30 12 30 9 26 9 26 10 30 10 30 19 31 19 31 19 32 19 32 1 18 1 18 1 17 1 17 89.9967 -89.9964 63.272 -58.9493 -177.9892 0.0006 179.9936 179.9956 -0.0114 -148.8086 30.7883 31.1963 -149.2068 -0.0036 -178.6608 179.9915 1.3343 -179.9871 -0.071 0.0196 179.9358 -89.0191 90.0056 91.0584 -89.9169 -179.9114 0.0423 0.011 179.9648 179.9191 -0.0587 -0.0034 -179.9811 179.6341 1.07 0.0518 -178.5123 0.0103 -179.6925 178.7318 -0.971 179.7112 -0.5281 0.6963 -179.543 -0.0131 179.8927 -179.93 -0.0242 179.9986 0.2317 -1.3897 178.8435 -0.002 -179.9078 179.701 -0.2048 -0.0229 179.9776 -179.9776 0.023 0.0076 -179.9882 179.9858 -0.0101 179.9582 0.0272 -0.0424 -179.9734 -179.9506 -0.0195 0.0452 179.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 210 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 35 35 35 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= 11781 NPrTT= 60153 LenC2= 9841 LenP2D= 31240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 6.41D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00344 0.00910 0.01376 0.01655 0.01834 0.01898 0.01923 0.02007 0.02050 0.02094 0.02130 0.02146 0.02155 0.02155 0.02156 0.02157 0.02158 0.02160 0.02162 0.02165 0.02174 0.02201 0.02217 0.02292 0.02485 0.02587 0.02690 0.02818 0.07288 0.08290 0.10228 0.10685 0.13707 0.14609 0.15910 0.15973 0.15995 0.16000 0.16007 0.16017 0.16030 0.16078 0.16094 0.16218 0.16346 0.16882 0.18109 0.20814 0.21870 0.21987 0.22102 0.22244 0.22429 0.22767 0.23124 0.23722 0.24676 0.24979 0.25012 0.26010 0.27114 0.28702 0.33330 0.34227 0.34348 0.34497 0.34743 0.34879 0.35079 0.35095 0.35145 0.35169 0.35195 0.35267 0.35295 0.35310 0.35729 0.37430 0.37713 0.39211 0.40097 0.41556 0.42240 0.42970 0.43184 0.45050 0.45941 0.46318 0.46467 0.46630 0.46859 0.47473 0.48376 0.49799 0.52772 0.55488 0.56817 1.22280 RFO step: Lambda=-1.67415161D-07. 1 2 3 0.00190801 0.00000170 0.00000000 0.00000111 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.70645 2.64903 2.77008 2.26401 2.71804 2.75885 2.69346 2.67280 2.80360 2.69321 2.69255 2.61295 2.07395 2.65821 2.06902 2.63329 2.72393 2.66830 2.06655 2.71789 2.07430 2.67416 2.06830 2.07421 2.66022 2.06797 2.66393 2.07018 2.07007 2.66795 2.06675 2.66273 2.06645 2.09147 2.09155 2.07798 2.06248 2.08301 2.04867 2.15150 2.01697 2.15289 2.11333 2.13279 2.09675 2.05365 2.20946 2.01118 2.06255 2.12543 2.07829 2.07946 2.17933 2.04578 2.05807 2.09002 2.10793 2.08524 2.13197 2.10478 2.04644 2.08849 2.09620 2.09850 2.19366 2.06302 2.02651 2.11870 2.10712 2.05737 2.12234 2.08767 2.07318 2.10042 2.08514 2.09762 2.08212 2.09941 2.10166 2.07817 2.09900 2.10602 2.08335 2.08844 2.11140 1.94110 1.94078 1.83287 1.91653 1.91546 1.91548 3.13528 3.14172 3.13778 -0.00267 1.07691 -1.06489 -3.13551 0.00275 -3.13995 -3.14013 0.00035 -3.13499 0.00687 0.00797 -3.13335 -0.00004 -3.14052 3.14021 -0.00027 3.14002 -0.00124 -0.00037 3.14155 0.00534 -3.13609 -3.13662 0.00514 -3.14155 0.00119 0.00040 -3.14005 -3.14126 0.00053 -0.00002 -3.14141 -3.13811 0.00334 0.00321 -3.13852 -0.00024 -3.14145 3.14024 -0.00096 -3.13923 0.00183 0.00219 -3.13993 0.00008 -3.14135 3.14135 -0.00008 -3.14093 0.00118 0.00080 -3.14028 0.00023 -3.14153 3.14143 -0.00033 -0.00030 -3.14147 3.14018 -0.00098 -0.00045 3.14127 3.14095 -0.00052 -3.14155 -0.00018 -0.00039 3.14098 -3.14127 0.00055 0.00020 -3.14117 0.00002 -0.00004 -0.00006 0.00003 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00012 0.00008 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00012 0.00002 0.00010 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00010 -0.00019 -0.00017 0.00007 0.00004 0.00006 -0.00005 0.00002 0.00015 0.00000 -0.00006 -0.00004 -0.00002 0.00006 -0.00002 0.00000 -0.00013 0.00001 0.00001 0.00005 0.00000 -0.00004 0.00000 0.00003 0.00004 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00006 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00006 0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00031 0.00017 0.00014 0.00007 -0.00015 0.00008 -0.00003 0.00006 -0.00003 -0.00037 -0.00002 0.00038 -0.00004 0.00006 -0.00001 -0.00003 0.00011 -0.00008 -0.00001 0.00000 0.00002 -0.00002 -0.00015 0.00017 -0.00004 -0.00028 0.00031 -0.00011 -0.00001 0.00012 0.00005 -0.00006 0.00001 -0.00008 0.00004 0.00004 0.00000 0.00005 -0.00005 0.00000 -0.00009 0.00008 0.00023 -0.00004 -0.00002 -0.00003 -0.00013 -0.00003 0.00025 0.00006 0.00095 0.00080 -0.00071 -0.00081 -0.00075 -0.00015 -0.00001 -0.00006 0.00008 -0.00055 -0.00064 -0.00064 -0.00073 -0.00012 -0.00020 -0.00003 -0.00010 0.00015 0.00029 0.00000 0.00014 -0.00207 -0.00181 -0.00224 -0.00198 -0.00026 -0.00047 -0.00010 -0.00031 0.00016 0.00014 0.00000 -0.00002 -0.00026 -0.00023 -0.00016 -0.00014 0.00009 -0.00007 0.00016 0.00001 -0.00010 -0.00023 -0.00036 -0.00049 -0.00004 0.00004 -0.00018 -0.00010 -0.00034 -0.00021 -0.00036 -0.00023 -0.00001 -0.00008 0.00015 0.00008 0.00006 -0.00005 0.00027 0.00015 0.00013 -0.00003 0.00015 0.00000 -0.00005 0.00007 0.00006 0.00019 -0.00004 -0.00017 0.00012 -0.00001 0.00005 0.00002 -0.00011 -0.00003 0.00001 0.00003 -0.00004 0.00003 0.00009 -0.00004 0.00000 -0.00005 0.00004 0.00000 0.00004 -0.00005 0.00004 0.00001 0.00001 0.00008 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00001 0.00006 0.00000 0.00002 0.00019 -0.00002 0.00005 -0.00003 0.00014 -0.00003 -0.00011 -0.00014 0.00009 0.00005 -0.00009 0.00009 0.00001 0.00002 -0.00003 0.00000 -0.00012 -0.00003 0.00015 0.00008 -0.00006 -0.00002 0.00010 -0.00005 -0.00005 -0.00002 -0.00002 0.00004 -0.00008 0.00001 0.00007 -0.00002 -0.00002 0.00004 -0.00003 0.00006 -0.00003 -0.00003 0.00001 0.00003 -0.00003 0.00004 -0.00001 -0.00004 0.00006 -0.00002 -0.00001 -0.00005 0.00007 -0.00010 0.00010 0.00023 -0.00016 -0.00001 -0.00005 -0.00013 0.00005 -0.00048 -0.00051 -0.00115 -0.00095 -0.00108 -0.00023 -0.00020 -0.00021 -0.00018 -0.00043 -0.00031 -0.00046 -0.00034 0.00017 0.00006 0.00019 0.00008 0.00012 0.00003 0.00009 0.00000 0.00117 0.00063 0.00126 0.00071 0.00012 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0.00005 0.00008 0.00002 -0.00006 0.00003 -0.00011 0.00008 0.00003 -0.00004 0.00012 -0.00008 -0.00001 -0.00014 0.00015 0.00014 0.00006 0.00021 -0.00019 -0.00013 -0.00008 0.00012 0.00011 0.00047 0.00029 -0.00186 -0.00176 -0.00183 -0.00038 -0.00021 -0.00027 -0.00010 -0.00098 -0.00095 -0.00109 -0.00107 0.00005 -0.00014 0.00016 -0.00002 0.00027 0.00032 0.00009 0.00014 -0.00090 -0.00118 -0.00098 -0.00126 -0.00014 -0.00023 -0.00006 -0.00015 0.00008 0.00009 0.00000 0.00002 -0.00025 -0.00026 -0.00027 -0.00029 0.00003 0.00001 0.00021 0.00020 -0.00023 -0.00014 0.00005 0.00014 -0.00001 -0.00007 -0.00006 -0.00012 0.00002 -0.00007 0.00003 -0.00006 -0.00004 0.00002 -0.00003 0.00003 0.00004 0.00008 0.00013 0.00017 0.00007 0.00009 0.00006 0.00007 0.00013 0.00004 0.00009 0.00000 -0.00018 -0.00010 -0.00019 -0.00011 3.70660 2.64886 2.76980 2.26405 2.71808 2.75894 2.69336 2.67285 2.80384 2.69317 2.69249 2.61286 2.07396 2.65827 2.06904 2.63325 2.72383 2.66832 2.06657 2.71803 2.07432 2.67412 2.06829 2.07423 2.66025 2.06801 2.66395 2.07018 2.07008 2.66792 2.06675 2.66275 2.06645 2.09153 2.09158 2.07800 2.06270 2.08293 2.04877 2.15148 2.01710 2.15288 2.11320 2.13233 2.09701 2.05385 2.20944 2.01112 2.06263 2.12543 2.07832 2.07943 2.17884 2.04574 2.05860 2.09006 2.10792 2.08520 2.13203 2.10484 2.04631 2.08846 2.09618 2.09855 2.19355 2.06288 2.02675 2.11864 2.10682 2.05772 2.12220 2.08772 2.07326 2.10045 2.08509 2.09765 2.08201 2.09949 2.10168 2.07813 2.09912 2.10594 2.08334 2.08830 2.11155 1.94124 1.94084 1.83308 1.91634 1.91532 1.91540 3.13540 3.14183 3.13825 -0.00238 1.07505 -1.06665 -3.13734 0.00237 -3.14017 -3.14041 0.00025 -3.13597 0.00592 0.00688 -3.13442 0.00001 -3.14066 3.14037 -0.00030 3.14029 -0.00092 -0.00028 -3.14150 0.00444 -3.13727 -3.13760 0.00388 3.14149 0.00095 0.00034 -3.14021 -3.14118 0.00062 -0.00002 -3.14140 -3.13835 0.00308 0.00294 -3.13881 -0.00022 -3.14143 3.14045 -0.00076 -3.13946 0.00169 0.00224 -3.13979 0.00006 -3.14143 3.14128 -0.00021 -3.14091 0.00111 0.00083 -3.14033 0.00019 -3.14151 3.14140 -0.00030 -0.00026 -3.14139 3.14031 -0.00082 -0.00037 3.14136 3.14101 -0.00045 -3.14143 -0.00014 -0.00030 3.14099 -3.14145 0.00045 0.00001 -3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000021 0.008468 0.001908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.520231e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 20 20 20 19 5 20 21 5 7 8 10 9 14 15 11 22 12 23 13 21 16 24 13 25 16 27 26 17 28 18 29 30 19 31 19 32 33 34 35 1.9614 1.4018 1.4659 1.1981 1.4383 1.4599 1.4253 1.4144 1.4836 1.4252 1.4248 1.3827 1.0975 1.4067 1.0949 1.3935 1.4414 1.412 1.0936 1.4382 1.0977 1.4151 1.0945 1.0976 1.4077 1.0943 1.4097 1.0955 1.0954 1.4118 1.0937 1.4091 1.0935 1.1068 1.1068 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 7 2 2 4 9 9 14 4 4 11 4 4 12 6 6 13 5 5 16 7 7 13 8 8 16 9 9 11 6 6 17 6 6 18 10 10 12 14 14 19 15 15 19 1 1 17 2 2 2 33 33 34 2 4 4 4 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 7 8 8 4 10 10 14 15 15 11 22 22 12 23 23 13 21 21 16 24 24 13 25 25 16 27 27 11 26 26 17 28 28 18 29 29 12 30 30 19 31 31 19 32 32 17 18 18 33 34 35 34 35 35 118.1716 119.3477 117.3804 123.2719 115.5638 123.3515 121.0847 122.1996 120.1349 117.6655 126.593 115.2319 118.1751 121.7784 119.0774 119.1442 124.8664 117.2146 117.919 119.7493 120.7753 119.4754 122.1527 120.595 117.2524 119.6618 120.1032 120.235 125.6874 118.2023 116.1103 121.3923 120.7289 117.8788 121.6009 119.6148 118.7843 120.3454 119.4698 120.1848 119.2968 120.2871 120.4161 119.0702 120.264 120.6659 119.367 119.6588 120.9742 111.2171 111.1984 105.0155 109.8093 109.7476 109.7488 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 3 21 9 4 -1 179.6386 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 20 20 5 5 5 7 7 8 8 5 5 8 8 5 5 7 7 2 2 4 4 14 14 15 15 9 9 15 15 9 9 14 14 4 4 22 22 4 4 23 23 6 6 21 21 5 5 24 24 7 7 25 25 8 8 27 27 6 6 28 28 6 6 29 29 14 14 31 31 15 15 32 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 20 20 20 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 10 33 34 35 2 10 2 10 11 22 11 22 12 23 12 23 16 24 16 24 13 21 13 21 17 28 17 28 18 29 18 29 13 25 13 25 16 27 16 27 11 26 11 26 12 30 12 30 9 26 9 26 10 30 10 30 19 31 19 31 19 32 19 32 1 18 1 18 1 17 1 179.7815 -0.1532 61.7027 -61.0139 -179.6515 0.1576 -179.9061 -179.9163 0.02 -179.6216 0.3936 0.4569 -179.5279 -0.0023 -179.9387 179.9207 -0.0157 179.91 -0.0712 -0.0212 -180.0025 0.3058 -179.6845 -179.7151 0.2946 180.0024 0.0679 0.0228 -179.9117 -179.9812 0.0303 -0.0012 -179.9897 -179.8003 0.1915 0.1841 -179.8241 -0.014 -179.9916 179.9223 -0.0552 -179.8648 0.1049 0.1254 -179.9048 0.0044 -179.9863 179.9858 -0.0048 -179.9621 0.0675 0.0458 -179.9245 0.0131 -179.9964 179.9906 -0.0189 -0.0173 -179.9927 179.919 -0.0564 -0.0255 179.9817 179.9631 -0.0297 -179.9978 -0.0104 -0.0224 179.965 -179.9812 0.0314 0.0116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.10269999999974 AuxInfo=1/0/N:20,12,16,11,8,7,13,10,14,15,17,18,21,6,4,9,19,5,1,3,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,20.1/rA:35BrON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s4;s6;s5;s7;s8;s9s11;s6;s6;s10s12;s14;s15;s1s17s18;s2;s3s9;s7;s8;s10;s11;s13;s12;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.184327 0.000000 7.734556 7.700414 0.000000 10.663351 2.402897 5.865003 0.000000 11.516076 1.363621 7.127334 1.386569 0.000000 4.679901 7.311324 3.542699 6.273618 7.310848 0.000000 9.198523 2.854120 5.063720 1.473226 2.482914 4.884315 0.000000 11.291516 3.670275 5.634540 1.386981 2.416021 6.735835 2.456620 0.000000 6.134436 6.335284 2.602118 5.018502 6.146692 1.454537 3.729228 5.364402 0.000000 12.884794 2.374417 8.049135 2.401683 1.394891 8.599003 3.757612 2.789695 7.366588 0.000000 8.368681 4.104262 3.742060 2.498209 3.683475 3.827194 1.342936 2.970021 2.522184 4.860076 0.000000 12.684578 4.153248 6.763194 2.402033 2.789830 8.115905 3.740384 1.394948 6.727825 2.415944 4.344500 0.000000 6.917505 5.026104 3.503181 3.837464 4.894991 2.438795 2.452169 4.399252 1.360726 6.169567 1.452313 5.784245 0.000000 4.161878 7.719015 4.275887 6.996510 7.887819 1.394693 5.609557 7.593322 2.467713 9.199267 4.637810 8.948186 3.289754 0.000000 4.161567 8.126230 4.274605 7.020261 8.101500 1.394916 5.631521 7.410925 2.467785 9.384001 4.653460 8.794803 3.305151 2.415937 0.000000 13.422229 3.651474 7.890452 2.773389 2.416104 8.952767 4.246449 2.415911 7.616241 1.394963 5.125768 1.394707 6.543051 9.672254 9.691008 0.000000 2.855918 8.848481 5.453246 8.274914 9.120171 2.415888 6.851188 8.916313 3.746854 10.460995 5.948207 10.283883 4.547033 1.394934 2.789731 10.987377 0.000000 2.855471 9.205871 5.452392 8.295028 9.305610 2.416138 6.869203 8.761535 3.747003 10.623828 5.960466 10.150736 4.558236 2.789883 1.394994 11.003916 2.416080 0.000000 1.890163 9.532813 5.954957 8.854386 9.765393 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-0.13420 0.04022 -0.00366 0.01987 0.00390 -0.00968 0.00107 -0.00640 0.00316 0.00040 -0.01515 0.01271 -0.00170 0.02095 0.00303 0.04266 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21254 0.79231 1.00247 1.30226 1.37103 0.21273 0.48788 0.52715 0.01088 0.01881 0.02585 1.13214 0.85962 0.92944 0.88554 1.35306 1.06354 1.07615 0.45657 0.24108 0.27781 1.16035 0.82966 0.94738 0.73998 0.82283 1.04672 0.87201 0.20592 0.15837 0.20780 1.17427 0.81381 0.75606 0.39677 0.91518 0.93414 0.80172 -0.11110 -0.19412 0.21052 1.17433 0.81384 0.77023 0.28639 0.95720 0.79108 0.83309 0.00609 -0.00725 0.18442 1.17428 0.81381 0.75413 0.42491 0.89545 0.83042 0.91277 -0.07987 0.11165 -0.12198 1.17439 0.81390 0.75805 0.53964 0.92430 0.92713 0.76242 0.03645 0.15906 0.21848 1.17434 0.81395 0.75348 0.54307 0.94210 0.92925 0.76703 0.12421 0.10932 0.23262 1.17423 0.81392 0.74690 0.40943 0.94799 0.85747 0.84486 -0.12760 -0.02919 0.19393 1.17434 0.81401 0.75287 0.52955 0.92814 0.93813 0.77463 0.11250 0.10685 0.24812 1.17434 0.81395 0.75708 0.49447 0.91450 0.92324 0.80197 0.01754 0.10308 0.20204 1.17437 0.81409 0.75371 0.52551 0.92269 0.94289 0.76378 -0.00634 0.14181 0.23490 1.17444 0.81382 0.76219 0.53879 0.92189 0.91347 0.76357 0.01285 0.17434 0.21787 1.17437 0.81396 0.75535 0.53072 0.90154 0.81049 0.91708 0.09918 0.17177 0.19592 1.17437 0.81397 0.75549 0.53072 0.89824 0.81829 0.91236 0.07972 0.22498 0.16096 1.17439 0.81411 0.75753 0.50946 0.94831 0.91885 0.75567 0.13374 -0.03452 0.22848 1.17436 0.81405 0.75588 0.50411 0.90051 0.82665 0.90525 0.00420 0.20357 0.07879 1.17436 0.81405 0.75592 0.50465 0.90540 0.81070 0.91607 0.03119 0.12190 0.13313 1.17444 0.81400 0.74681 0.66614 0.79518 0.84059 0.93614 -0.01980 0.19415 0.09999 1.17431 0.81432 0.74840 0.67286 0.96678 0.95459 0.73884 0.18832 0.19627 0.07705 1.17456 0.81347 0.78142 0.33935 0.79498 0.93458 0.82795 0.25465 0.16291 0.19980 0.51669 0.22546 0.51929 0.22335 0.51618 0.22984 0.51931 0.21547 0.51693 0.23357 0.51996 0.24193 0.51688 0.22434 0.51675 0.22330 0.51962 0.24302 0.51614 0.22948 0.51603 0.22911 0.51865 0.25983 0.51819 0.25640 0.51694 0.24488 -2.9403 -2.9492 0.0984 4.1656 -126.3346 -139.6534 -128.9004 -5.3664 -8.1811 -14.3596 5.2949 -8.0240 2.7291 -5.3664 -8.1811 -14.3596 -367.7645 0.8703 8.7958 -109.2053 34.4941 23.9075 -34.9667 1.5349 -4.9886 -0.2128 -14563.8095 -1888.1513 -557.5284 237.5887 -10.5539 214.2951 -124.2526 90.4896 -19.0993 -2747.9146 -2549.6489 -404.1623 -169.4794 -16.7276 113.4855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.10269999999974 AuxInfo=1/0/N:20,12,16,11,8,7,13,10,14,15,17,18,21,6,4,9,19,5,1,3,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,20.1/rA:35BrON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s4;s6;s5;s7;s8;s9s11;s6;s6;s10s12;s14;s15;s1s17s18;s2;s3s9;s7;s8;s10;s11;s13;s12;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.490628 0.000000 7.831917 7.755825 0.000000 10.995692 2.402901 5.784298 0.000000 11.927291 1.401808 7.207017 1.438323 0.000000 4.802354 7.392756 3.573461 6.391363 7.506298 0.000000 9.553066 2.758759 5.001247 1.459920 2.501686 5.018838 0.000000 11.670817 3.699341 5.514304 1.425316 2.446617 6.914832 2.538907 0.000000 6.285778 6.350188 2.639489 5.056743 6.270865 1.483601 3.771398 5.468235 0.000000 13.314147 2.479037 8.165260 2.483937 1.414386 8.822716 3.806243 2.824597 7.526895 0.000000 8.610922 4.134424 3.653310 2.539687 3.810884 3.896218 1.382714 3.067235 2.519652 5.017740 0.000000 13.077447 4.228859 6.709431 2.474262 2.828766 8.317694 3.826530 1.406663 6.864831 2.452598 4.472560 0.000000 7.187501 4.964046 3.512033 3.849941 4.963608 2.550792 2.469233 4.504193 1.393479 6.271928 1.438245 5.908313 0.000000 4.243239 7.309099 4.954898 6.771218 7.685650 1.425186 5.320108 7.540031 2.546692 9.070912 4.477937 8.941121 3.040295 0.000000 4.244356 8.753859 3.589214 7.577401 8.774261 1.424835 6.272669 7.931283 2.520660 10.045732 5.039721 9.310248 3.823164 2.438651 0.000000 13.839328 3.751297 7.946781 2.857649 2.444627 9.174995 4.317062 2.439553 7.777397 1.412003 5.279165 1.415107 6.664232 9.624611 10.279957 0.000000 2.925089 8.565612 6.010291 8.161123 9.029312 2.470421 6.705236 8.947729 3.838498 10.425908 5.885372 10.348549 4.447444 1.407730 2.820675 11.017459 0.000000 2.927036 9.837341 4.940461 8.848259 9.980563 2.474341 7.490932 9.284497 3.824578 11.292021 6.328887 10.673627 5.021744 2.825910 1.409689 11.600419 2.454851 0.000000 1.961371 9.741757 5.992354 9.091677 10.081279 2.840992 7.663191 9.723469 4.324412 11.450846 6.671017 11.129628 5.258947 2.433104 2.429589 11.922127 1.411817 1.409056 0.000000 12.601940 1.465865 9.221634 3.751711 2.460505 8.720144 4.223500 4.906637 7.753716 2.873594 5.595932 5.130528 6.361042 8.505106 10.106796 4.285313 9.687566 11.131125 10.931089 0.000000 7.046844 7.033811 1.198062 5.309692 6.673697 2.496962 4.291738 5.338070 1.441440 7.775583 2.909328 6.655966 2.429093 3.822622 2.858565 7.763978 4.966468 4.267381 5.132149 8.488744 0.000000 9.315092 2.306544 5.757376 2.168376 2.645606 5.087856 1.097485 3.480551 4.071043 4.057824 2.132935 4.642568 2.678031 5.086688 6.448082 4.867879 6.403187 7.539503 7.507452 3.683117 4.891591 0.000000 11.172020 4.577654 4.549213 2.178786 3.442341 6.371643 2.770925 1.094878 4.891022 3.919433 2.765676 2.162769 4.157824 7.172374 7.252367 3.427667 8.569622 8.639729 9.211332 5.878295 4.524394 3.846606 0.000000 14.062412 2.754349 9.223043 3.477710 2.186145 9.691296 4.686352 3.918095 8.451430 1.093573 5.970764 3.438808 7.149743 9.829472 10.958767 2.170076 11.149783 12.165630 12.239983 2.548508 8.787288 4.747490 5.012886 0.000000 9.040812 4.852277 2.968424 2.820863 4.238758 4.239372 2.159113 2.799693 2.758199 5.244563 1.097673 4.160708 2.172387 5.095514 5.151959 5.208942 6.478097 6.525699 7.079749 6.312931 2.561076 3.115523 2.132912 6.281772 0.000000 6.944583 4.673706 4.558398 4.123480 4.983198 2.771620 2.663595 5.053080 2.142950 6.371061 2.159368 6.420206 1.097627 2.702474 4.182392 6.979933 4.059435 5.173313 5.110256 5.960608 3.422751 2.401019 4.909167 7.131059 3.118136 0.000000 13.653925 5.323173 6.828213 3.461641 3.923262 8.856543 4.709319 2.172789 7.377831 3.444392 5.139520 1.094496 6.570473 9.607649 9.732230 2.181804 11.012223 11.124250 11.694292 6.201580 6.964044 5.610375 2.488851 4.341413 4.620376 7.200596 0.000000 5.073880 6.418291 5.405858 6.159704 6.929526 2.196029 4.701608 7.087502 2.792719 8.336442 4.107473 8.462288 2.745074 1.094321 3.442732 9.011718 2.149403 3.919835 3.412805 7.544257 4.215162 4.288098 6.871073 9.024637 4.914935 2.045365 9.220957 0.000000 5.088896 9.078675 2.865648 7.638659 8.930663 2.184707 6.452102 7.794071 2.731109 10.122381 5.122532 9.126579 4.123886 3.436650 1.095493 10.205394 3.916104 2.162067 3.417221 10.484671 2.474454 6.801870 6.998838 11.092683 4.998105 4.720493 9.431242 4.360100 0.000000 14.931056 4.644212 8.882068 3.953079 3.434642 10.253376 5.412412 3.433930 8.843922 2.171548 6.357445 2.182041 7.751806 10.719135 11.336901 1.095433 12.112621 12.668466 13.010623 4.931062 8.770955 5.941482 4.333201 2.489010 6.231118 8.075068 2.517011 10.105689 11.227701 0.000000 3.025983 8.742162 7.030416 8.630267 9.360020 3.459606 7.172613 9.540986 4.719737 10.772371 6.521024 10.923780 5.106857 2.175036 3.914351 11.480500 1.093678 3.444974 2.180095 9.744563 5.945867 6.714660 9.264544 11.414285 7.228381 4.514944 11.657065 2.471122 5.009769 12.573803 0.000000 3.035021 10.854560 5.350036 9.752643 10.934754 3.462264 8.434938 10.090745 4.696312 12.217870 7.215807 11.460212 5.972969 3.919428 2.176422 12.452238 3.446951 1.093519 2.180129 12.170849 4.886332 8.550081 9.374794 13.120652 7.299716 6.210744 11.839450 5.013331 2.488350 13.505161 4.350042 0.000000 13.251294 2.132590 9.685150 4.125519 2.788305 9.330551 4.752473 5.136773 8.328660 2.866356 6.116110 5.184914 6.948824 9.151650 10.702313 4.212802 10.341871 11.746982 11.572460 1.106756 9.002587 4.312689 6.145296 2.351217 6.761848 6.598883 6.210664 8.205079 11.048140 4.725840 10.408681 12.777007 0.000000 13.258292 2.132393 9.672880 4.119967 2.783213 9.330823 4.750218 5.128918 8.325512 2.858711 6.111197 5.175510 6.947707 9.158713 10.699394 4.203485 10.350674 11.746591 11.577292 1.106801 8.994073 4.316649 6.137898 2.344772 6.752499 6.603076 6.200696 8.216691 11.040949 4.716197 10.422032 12.774588 1.811124 0.000000 12.205915 2.047718 9.561636 4.449864 3.331730 8.636774 4.600954 5.729673 7.829162 3.944678 5.909205 6.109804 6.446059 8.244423 10.052205 5.351657 9.328463 10.970751 10.634464 1.099621 8.722157 3.830776 6.625344 3.642588 6.755525 5.870188 7.195352 7.221911 10.537585 6.027546 9.268487 12.037720 1.804571 1.804621 0.000000 0.6351890 0.0628074 0.0571778 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= 230 230 230 230 230 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11781 NPrTT= 60153 LenC2= 9629 LenP2D= 30400. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 6.46D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -836.201643494483 -836.274843813158 -0.073200318675 -836.380994553057 -0.106150739898 -835.878778784932 0.502215768125 -836.425539291684 -0.546760506752 -836.474223952640 -0.048684660955 -836.478205131810 -0.003981179171 -836.478504943367 -0.000299811556 -836.478532906945 -0.000027963578 -836.478541447553 -0.000008540608 -836.478542167571 -0.000000720018 -836.478542190477 -0.000000022907 -836.478542192079 -0.000000001602 -836.478542192381 -0.000000000302 -836.478542192402 -0.000000000021 -836.478542192421 -0.000000000019 -836.478542192 16 8.246898922233e+02 -4.668865528179e+03 1.643163422633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=418391705. IVT= 194285 IEndB= 194285 NGot= 2818572288 MDV= 2407092464 LenX= 2407092464 LenY= 2407034902 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.15678803e+00 -1.16029829e+00 3.87014628e-02 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 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024209652 -0.009845555 -0.002872053 0.009770936 -0.028104598 -0.023502906 -0.008226315 0.076073538 0.032764202 0.048856375 -0.000751813 -0.002780599 -0.025491169 0.007487292 0.001574647 0.005550126 0.003765832 0.001522319 -0.023631254 -0.018264537 -0.006080329 -0.014887729 0.022613753 -0.001098575 -0.019681454 0.018032066 0.008055493 -0.013065816 -0.003946864 0.001525404 0.027568138 0.014256491 0.006309558 -0.000558923 0.014125185 -0.001225559 -0.021403633 -0.007274506 -0.005936467 0.001796944 -0.004053692 0.008196296 0.002699901 0.003309474 -0.008131813 -0.011593609 0.000752140 0.000567145 0.004985709 -0.008354343 0.011447237 0.006236871 0.002604355 -0.013256919 -0.010037101 0.004328296 0.001200069 0.003735074 -0.007671836 0.014352138 0.010758663 -0.076319207 -0.033454893 0.002101050 -0.008239407 -0.000498621 0.007017797 0.000326751 -0.001332164 -0.001788302 -0.006234760 0.000627285 -0.002034847 0.007820597 0.004032760 0.003527439 -0.005154212 -0.002185244 -0.001814385 0.006057516 -0.000808499 -0.003538156 0.000360185 0.003603547 -0.003164293 0.002984496 -0.002551783 -0.006312883 0.001135073 0.000162620 0.003642885 -0.003113061 0.002922494 0.003993436 -0.000165669 -0.003828368 -0.006139570 0.001314899 0.007574406 0.005972190 0.005068441 0.005986436 0.000946251 -0.004922321 -0.002879267 0.076319207 0.015588463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -836.516307049539 -836.516532626702 -0.000225577162 -836.516533028461 -0.000000401759 -836.516533273424 -0.000000244963 -836.516533530581 -0.000000257156 -836.516533557049 -0.000000026468 -836.516533557205 -0.000000000156 -836.516533557369 -0.000000000163 -836.516533557445 -0.000000000076 -836.516533557430 0.000000000015 -836.516533557 10 8.233370311064e+02 -4.609810057322e+03 1.614462872403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=418391705. IVT= 194285 IEndB= 194285 NGot= 2818572288 MDV= 2407092464 LenX= 2407092464 LenY= 2407034902 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= 28680 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811362 -14.016510 -9.982981 -9.969308 -9.966950 -9.955109 -9.950171 -9.941677 -9.936498 -9.931856 -9.929413 -9.927349 -9.927233 -9.925025 -9.924525 -9.923249 -9.921773 -9.921420 -9.920463 -9.915094 -0.987212 -0.839915 -0.810037 -0.794464 -0.774336 -0.751330 -0.728473 -0.700793 -0.698080 -0.690950 -0.662226 -0.645456 -0.607899 -0.580569 -0.561861 -0.550749 -0.543025 -0.522044 -0.495780 -0.484562 -0.465568 -0.444606 -0.440017 -0.429476 -0.426116 -0.417045 -0.415667 -0.404690 -0.395237 -0.389767 -0.382194 -0.372933 -0.368498 -0.358882 -0.348033 -0.339425 -0.338921 -0.331654 -0.325932 -0.317347 -0.301948 -0.299280 -0.298314 -0.293461 -0.291619 -0.287844 -0.258126 -0.257549 -0.246294 -0.233985 -0.216679 -0.188301 -0.116607 -0.060054 -0.053874 -0.049405 -0.041367 -0.034752 -0.016539 0.005925 0.025478 0.042416 0.046527 0.057472 0.062510 0.073588 0.076484 0.087467 0.095264 0.103877 0.106842 0.111923 0.118685 0.119362 0.133705 0.140455 0.154093 0.155567 0.155647 0.160859 0.167152 0.170305 0.174831 0.184101 0.202304 0.209076 0.215543 0.218413 0.227614 0.238265 0.245748 0.247337 0.252344 0.260088 0.265317 0.265462 0.282876 0.286493 0.288442 0.291097 0.295378 0.299881 0.303703 0.311747 0.324687 0.326527 0.327400 0.336059 0.339135 0.340533 0.346378 0.348593 0.352047 0.357057 0.365386 0.366338 0.380396 0.384083 0.388052 0.388217 0.395227 0.399493 0.403966 0.410911 0.411256 0.413270 0.414870 0.423304 0.430798 0.436537 0.441918 0.452531 0.454756 0.469288 0.471282 0.481343 0.484313 0.509996 0.512298 0.518706 0.533701 0.538829 0.539218 0.549914 0.579503 0.584077 0.596000 0.611208 0.612722 0.632390 0.632887 0.644532 0.656730 0.675354 0.685555 0.724100 0.733289 0.747128 0.766576 0.771893 0.787227 0.790208 0.836664 0.843123 0.879088 0.900832 0.912171 0.929311 0.944829 0.952363 0.960082 0.974044 0.980714 0.989017 1.014168 1.031502 1.031793 1.048031 1.052886 1.063807 1.087244 1.102645 1.116427 1.161107 1.178701 1.184163 1.216199 1.234980 1.272197 1.288720 1.303497 1.350782 1.396097 1.400729 1.435367 1.468594 1.499658 1.767560 7.549206 22.244362 22.363943 22.456221 22.492445 22.503644 22.543251 22.553344 22.564043 22.584244 22.634496 22.649795 22.662679 22.688113 22.698655 22.740313 22.751915 22.779184 22.785721 31.495980 41.540312 29.116442 22.047935 15.955754 15.957224 15.958306 15.954592 15.946797 15.954566 15.953754 15.953846 15.954536 15.954213 15.954623 15.953961 15.955827 15.954093 15.954233 15.953719 15.954419 15.955424 2.537615 2.149817 1.439082 1.543918 1.375163 1.195117 1.438205 1.617750 1.621706 1.587641 1.620982 1.659691 1.576110 1.420038 1.494426 1.516549 1.623285 1.316319 1.284926 1.237883 1.379203 1.310191 1.393363 1.171906 1.342578 1.316932 1.290568 1.298312 1.195584 1.393334 1.378184 1.421432 0.957365 1.022319 1.324541 1.039084 1.482211 1.361722 1.390069 1.425569 1.907561 1.260478 1.636445 1.431074 1.915598 0.992861 0.760900 1.108190 1.145986 1.088760 1.515603 1.410106 1.427979 1.366193 1.445881 1.429466 1.576356 1.621029 1.873713 1.489254 1.932208 0.307818 0.807513 0.357783 1.135707 1.224148 1.183108 1.381341 1.196393 1.825792 1.386942 1.271684 1.909228 1.218579 1.191776 1.258713 1.187304 1.490054 1.704657 1.254916 1.504468 1.501932 1.260939 1.454006 1.621996 1.164102 1.124043 1.123371 1.483441 1.311448 1.271987 1.519300 1.628076 1.181766 1.253418 1.274376 2.079711 1.305936 1.285773 1.407793 1.190238 1.428568 1.769702 1.332431 1.559395 1.398462 1.658191 1.401580 1.511744 1.391187 1.667803 1.614149 1.407691 1.923975 1.461192 1.428955 1.709966 2.090172 1.491037 1.697113 1.819491 2.141946 2.015769 2.033824 1.696644 1.522135 2.059121 2.320818 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32 33 34 35 Br O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.036106 -0.274927 0.008969 0.302756 0.190578 0.284434 -0.313832 -0.389356 0.168066 -0.379129 -0.202209 -0.267401 -0.293233 -0.370382 -0.369089 -0.206011 -0.167365 -0.167376 -0.247646 -0.531735 -0.283668 0.257845 0.257356 0.253982 0.265224 0.249504 0.238112 0.258782 0.259946 0.237357 0.254384 0.254856 0.221516 0.225406 0.238181 0.00000 -9.95511 -9.95017 -9.94168 -9.93650 -9.93186 -9.92941 -9.92735 -9.92723 -9.92502 -9.92452 -9.92325 -9.92177 -9.92142 -9.92046 -9.91509 -0.98721 -0.83991 -0.81004 -0.79446 -0.77434 -0.75133 -0.72847 -0.70079 -0.69808 -0.69095 -0.66223 -0.64546 -0.60790 -0.58057 -0.56186 -0.55075 -0.54302 -0.52204 -0.49578 -0.48456 -0.46557 -0.44461 -0.44002 -0.42948 -0.42612 -0.41705 -0.41567 -0.40469 -0.39524 -0.38977 -0.38219 -0.37293 -0.36850 -0.35888 -0.34803 -0.33942 -0.33892 -0.33165 -0.32593 -0.31735 -0.30195 -0.29928 -0.29831 -0.29346 -0.29162 -0.28784 -0.25813 -0.25755 -0.24629 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21424 0.78486 0.97646 1.32828 1.35430 0.21148 0.50515 0.55234 0.01097 0.02602 0.02141 1.13231 0.85939 0.94255 0.90215 1.16487 1.00201 1.26742 0.37216 0.19817 0.44229 1.16043 0.82963 0.95014 0.77337 0.81441 1.03633 0.85542 0.21879 0.16634 0.23042 1.17432 0.81387 0.75134 0.45059 0.90533 0.89895 0.81410 -0.12195 -0.19198 0.17656 1.17446 0.81382 0.77310 0.35938 0.94612 0.77577 0.80138 -0.00595 -0.01592 0.17595 1.17436 0.81386 0.75452 0.44850 0.89820 0.90617 0.79409 -0.12754 -0.21691 0.17152 1.17441 0.81391 0.75639 0.56211 0.91569 0.93298 0.74763 0.00014 0.16433 0.23040 1.17438 0.81398 0.75320 0.56348 0.93643 0.90362 0.76827 0.11309 0.11858 0.22180 1.17429 0.81391 0.75028 0.42078 0.93080 0.85133 0.84082 -0.13689 -0.07713 0.19829 1.17431 0.81410 0.74570 0.53522 0.90698 0.91865 0.81575 0.09187 0.10102 0.26404 1.17435 0.81393 0.75178 0.53280 0.91086 0.92684 0.78335 0.00433 0.08416 0.21046 1.17438 0.81413 0.75112 0.53505 0.91070 0.91861 0.78718 -0.00562 0.14558 0.23320 1.17441 0.81386 0.75545 0.57582 0.92285 0.91848 0.75607 0.01838 0.14205 0.22205 1.17436 0.81401 0.75071 0.55768 0.92752 0.90695 0.78244 0.12844 0.11048 0.22944 1.17438 0.81398 0.75283 0.56963 0.90980 0.92910 0.77344 0.01402 0.18279 0.22898 1.17443 0.81410 0.75631 0.54227 0.94316 0.89217 0.76080 0.12722 0.01111 0.20846 1.17439 0.81404 0.75421 0.53073 0.90338 0.92778 0.78419 -0.07880 0.16411 0.21603 1.17438 0.81405 0.75436 0.53367 0.93950 0.89675 0.78023 0.06762 0.02887 0.20519 1.17454 0.81399 0.74871 0.67177 0.77426 0.91698 0.82978 -0.01200 0.06513 0.24780 1.17435 0.81431 0.74878 0.68855 0.86651 0.82129 0.94593 0.15686 0.13932 0.17820 1.17460 0.81348 0.78432 0.37943 0.78141 0.93624 0.80614 0.27146 0.15190 0.20544 0.51189 0.22618 0.51686 0.24596 0.51557 0.24159 0.51495 0.23939 0.51653 0.26136 0.51509 0.25109 0.51760 0.25780 0.51236 0.22842 0.51535 0.25396 0.51254 0.23755 0.51204 0.23518 0.51130 0.26227 0.51128 0.26234 0.51267 0.24011 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.014490 -0.283312 -0.035275 0.328885 0.201890 0.383227 -0.297980 -0.366831 0.233501 -0.367643 -0.192862 -0.264326 -0.299403 -0.382023 -0.348939 -0.230013 -0.190065 -0.194631 -0.230964 -0.534097 -0.304419 0.261931 0.237184 0.242848 0.245661 0.222117 0.233821 0.224600 0.259225 0.230687 0.249912 0.252773 0.226431 0.226376 0.247226 0.00000 -2.26141939e+00 -1.75771590e+00 6.82998651e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7480 -4.4677 1.7360 7.4842 -115.3899 -128.4852 -137.9583 8.0582 -3.5918 -4.0995 11.8879 -1.2074 -10.6805 8.0582 -3.5918 -4.0995 -525.0177 -60.2468 15.2101 -136.9080 -5.4083 18.7784 -88.9328 -3.8096 32.9665 20.3640 -15929.6419 -1979.7830 -400.2399 534.8508 101.7444 88.3376 301.0860 295.2308 307.8486 -2716.3330 -2932.3707 -397.5523 -106.0678 89.2546 51.2583 0 -836.5165336 3.312E-9 3.016E-5 8.8383948,-0.8976719,-7.9407229,5.9910565,-2.6704291,-3.047911 C01 [X(C18H14Br1N1O1)] -2.2614194 -1.7577159 0.6829987 @ 0.000018592 -0.000002157 -0.000003290 -0.000094557 -0.000008634 0.000021327 -0.000006157 0.000025432 -0.000005504 -0.000025954 0.000059576 -0.000020574 0.000068646 -0.000066701 0.000023793 0.000088895 0.000004606 0.000016595 0.000036058 0.000014174 -0.000009707 0.000015140 -0.000033965 0.000000041 -0.000115294 0.000030349 -0.000021723 -0.000005490 0.000014729 -0.000009827 -0.000078175 -0.000006370 -0.000001318 -0.000016871 0.000005386 0.000002158 0.000068585 -0.000059314 0.000020193 -0.000022914 0.000000415 0.000000545 -0.000015075 -0.000001867 -0.000014544 0.000001566 0.000007905 0.000002188 0.000019266 -0.000005196 0.000009752 0.000021956 0.000007556 -0.000005176 -0.000045265 0.000006116 0.000002980 0.000112347 0.000068896 -0.000013656 0.000037783 -0.000021877 -0.000000785 -0.000005712 -0.000005607 0.000007480 0.000007674 0.000009270 -0.000005686 -0.000004562 -0.000007791 0.000003974 0.000004905 0.000007944 -0.000003741 0.000026983 -0.000009584 0.000007685 0.000004795 -0.000002081 -0.000007957 -0.000042564 0.000011382 -0.000000691 0.000003020 -0.000001791 -0.000004241 -0.000005421 -0.000003966 -0.000003010 0.000002654 0.000000012 0.000000169 0.000004775 -0.000005507 0.000007221 -0.000035173 -0.000005898 -0.000002108 -0.000007899 -0.000012065 0.000008033 -0.000016561 -0.000013378 -0.000000595 326.10269999999974 AuxInfo=1/0/N:20,12,16,11,8,7,13,10,14,15,17,18,21,6,4,9,19,5,1,3,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,20.1/rA:35BrON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s4;s6;s5;s7;s8;s9s11;s6;s6;s10s12;s14;s15;s1s17s18;s2;s3s9;s7;s8;s10;s11;s13;s12;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000154241 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H14BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.10269999999974 0 1 AuxInfo=1/0/N:20,12,16,11,8,7,13,10,14,15,17,18,21,6,4,9,19,5,1,3,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,20.1/rA:35BrON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s4;s6;s5;s7;s8;s9s11;s6;s6;s10s12;s14;s15;s1s17s18;s2;s3s9;s7;s8;s10;s11;s13;s12;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-777.inp" -scrdir="/scratch/" chk=000154241-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 000154241 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000046 0.063287 0.025816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.535699e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1335.4936006417 239 555 239 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.10269999999974 AuxInfo=1/0/N:20,12,16,11,8,7,13,10,14,15,17,18,21,6,4,9,19,5,1,3,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,20.1/rA:35BrON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s4;s6;s5;s7;s8;s9s11;s6;s6;s10s12;s14;s15;s1s17s18;s2;s3s9;s7;s8;s10;s11;s13;s12;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.490627 0.000000 7.831916 7.755825 0.000000 10.995692 2.402901 5.784299 0.000000 11.927291 1.401809 7.207017 1.438323 0.000000 4.802354 7.392756 3.573460 6.391363 7.506297 0.000000 9.553066 2.758759 5.001248 1.459920 2.501686 5.018838 0.000000 11.670816 3.699342 5.514305 1.425317 2.446617 6.914832 2.538907 0.000000 6.285778 6.350188 2.639489 5.056744 6.270865 1.483601 3.771398 5.468234 0.000000 13.314147 2.479038 8.165260 2.483937 1.414387 8.822716 3.806243 2.824597 7.526894 0.000000 8.610922 4.134425 3.653310 2.539687 3.810884 3.896218 1.382715 3.067235 2.519652 5.017740 0.000000 13.077446 4.228860 6.709432 2.474262 2.828766 8.317693 3.826530 1.406663 6.864831 2.452598 4.472560 0.000000 7.187501 4.964046 3.512033 3.849941 4.963607 2.550791 2.469233 4.504193 1.393479 6.271928 1.438246 5.908313 0.000000 4.243239 7.309098 4.954898 6.771218 7.685650 1.425187 5.320107 7.540031 2.546692 9.070912 4.477937 8.941121 3.040295 0.000000 4.244356 8.753858 3.589214 7.577401 8.774261 1.424835 6.272669 7.931282 2.520659 10.045731 5.039720 9.310247 3.823163 2.438651 0.000000 13.839328 3.751298 7.946782 2.857649 2.444628 9.174995 4.317062 2.439554 7.777398 1.412002 5.279165 1.415107 6.664232 9.624610 10.279957 0.000000 2.925089 8.565612 6.010291 8.161124 9.029312 2.470422 6.705236 8.947729 3.838499 10.425908 5.885372 10.348549 4.447444 1.407731 2.820675 11.017459 0.000000 2.927036 9.837340 4.940461 8.848259 9.980562 2.474341 7.490932 9.284496 3.824578 11.292020 6.328887 10.673627 5.021744 2.825910 1.409689 11.600419 2.454851 0.000000 1.961371 9.741756 5.992354 9.091677 10.081279 2.840992 7.663191 9.723469 4.324412 11.450846 6.671017 11.129628 5.258947 2.433104 2.429589 11.922127 1.411818 1.409056 0.000000 12.601940 1.465865 9.221635 3.751710 2.460505 8.720144 4.223500 4.906637 7.753717 2.873593 5.595933 5.130528 6.361043 8.505106 10.106795 4.285313 9.687567 11.131125 10.931090 0.000000 7.046844 7.033811 1.198062 5.309692 6.673696 2.496962 4.291738 5.338069 1.441439 7.775582 2.909327 6.655966 2.429093 3.822622 2.858565 7.763978 4.966469 4.267381 5.132150 8.488744 0.000000 9.315092 2.306544 5.757377 2.168376 2.645606 5.087856 1.097485 3.480551 4.071044 4.057823 2.132936 4.642568 2.678032 5.086688 6.448082 4.867879 6.403187 7.539503 7.507452 3.683117 4.891591 0.000000 11.172019 4.577655 4.549213 2.178787 3.442342 6.371643 2.770926 1.094879 4.891021 3.919433 2.765676 2.162769 4.157824 7.172374 7.252367 3.427667 8.569623 8.639729 9.211332 5.878295 4.524393 3.846606 0.000000 14.062411 2.754349 9.223044 3.477709 2.186145 9.691295 4.686352 3.918095 8.451430 1.093573 5.970764 3.438808 7.149743 9.829472 10.958766 2.170076 11.149783 12.165629 12.239983 2.548507 8.787287 4.747490 5.012886 0.000000 9.040811 4.852277 2.968425 2.820864 4.238758 4.239372 2.159114 2.799693 2.758199 5.244563 1.097673 4.160708 2.172387 5.095514 5.151958 5.208943 6.478098 6.525699 7.079749 6.312931 2.561076 3.115524 2.132912 6.281773 0.000000 6.944583 4.673706 4.558398 4.123480 4.983198 2.771620 2.663596 5.053079 2.142950 6.371061 2.159368 6.420206 1.097627 2.702474 4.182392 6.979933 4.059435 5.173313 5.110256 5.960609 3.422751 2.401019 4.909167 7.131058 3.118137 0.000000 13.653926 5.323173 6.828214 3.461641 3.923263 8.856543 4.709319 2.172789 7.377831 3.444392 5.139520 1.094497 6.570474 9.607650 9.732230 2.181804 11.012224 11.124250 11.694293 6.201580 6.964044 5.610375 2.488851 4.341413 4.620376 7.200596 0.000000 5.073879 6.418291 5.405858 6.159704 6.929526 2.196029 4.701608 7.087502 2.792719 8.336443 4.107474 8.462288 2.745075 1.094320 3.442731 9.011719 2.149403 3.919834 3.412805 7.544258 4.215163 4.288099 6.871073 9.024637 4.914936 2.045365 9.220958 0.000000 5.088895 9.078675 2.865648 7.638659 8.930663 2.184707 6.452103 7.794071 2.731109 10.122381 5.122532 9.126579 4.123885 3.436650 1.095492 10.205394 3.916104 2.162067 3.417220 10.484671 2.474454 6.801870 6.998838 11.092683 4.998105 4.720493 9.431242 4.360100 0.000000 14.931056 4.644213 8.882069 3.953079 3.434643 10.253375 5.412412 3.433931 8.843922 2.171548 6.357446 2.182042 7.751807 10.719135 11.336901 1.095433 12.112622 12.668466 13.010623 4.931062 8.770955 5.941483 4.333202 2.489010 6.231119 8.075069 2.517011 10.105689 11.227701 0.000000 3.025983 8.742162 7.030415 8.630268 9.360020 3.459605 7.172613 9.540986 4.719737 10.772371 6.521024 10.923780 5.106857 2.175036 3.914351 11.480500 1.093677 3.444973 2.180094 9.744563 5.945867 6.714660 9.264544 11.414285 7.228381 4.514944 11.657065 2.471121 5.009768 12.573803 0.000000 3.035020 10.854560 5.350036 9.752644 10.934754 3.462265 8.434939 10.090745 4.696312 12.217870 7.215807 11.460212 5.972969 3.919428 2.176423 12.452238 3.446952 1.093519 2.180129 12.170850 4.886333 8.550082 9.374795 13.120652 7.299716 6.210744 11.839451 5.013331 2.488350 13.505161 4.350042 0.000000 13.251295 2.132590 9.685151 4.125519 2.788305 9.330551 4.752473 5.136774 8.328661 2.866356 6.116110 5.184914 6.948825 9.151650 10.702313 4.212802 10.341872 11.746982 11.572461 1.106756 9.002587 4.312689 6.145297 2.351217 6.761849 6.598884 6.210665 8.205080 11.048141 4.725839 10.408681 12.777008 0.000000 13.258291 2.132393 9.672880 4.119966 2.783213 9.330822 4.750218 5.128918 8.325512 2.858712 6.111197 5.175511 6.947708 9.158712 10.699394 4.203486 10.350674 11.746590 11.577292 1.106801 8.994073 4.316649 6.137899 2.344772 6.752500 6.603077 6.200697 8.216691 11.040949 4.716198 10.422032 12.774589 1.811125 0.000000 12.205915 2.047718 9.561637 4.449864 3.331730 8.636774 4.600953 5.729674 7.829162 3.944679 5.909205 6.109804 6.446059 8.244423 10.052204 5.351657 9.328463 10.970751 10.634464 1.099622 8.722156 3.830775 6.625345 3.642588 6.755526 5.870189 7.195353 7.221911 10.537584 6.027547 9.268487 12.037720 1.804572 1.804621 0.000000 C18H14BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.10269999999974 AuxInfo=1/0/N:20,12,16,11,8,7,13,10,14,15,17,18,21,6,4,9,19,5,1,3,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.3,20.1/rA:35BrON1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHHH/rB:;;;s2s4;;s4;s4;s6;s5;s7;s8;s9s11;s6;s6;s10s12;s14;s15;s1s17s18;s2;s3s9;s7;s8;s10;s11;s13;s12;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6351890 0.0628074 0.0571778 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= 11781 NPrTT= 60153 LenC2= 9629 LenP2D= 30400. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 239 RedAO= T EigKep= 6.46D-04 NBF= 239 NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -836.264114278166 -836.353529913630 -0.089415635463 -836.410318341381 -0.056788427751 -835.844846150977 0.565472190403 -836.456276377412 -0.611430226434 -836.513682647736 -0.057406270324 -836.516131706690 -0.002449058954 -836.516472001861 -0.000340295171 -836.516517573853 -0.000045571992 -836.516535834445 -0.000018260592 -836.516537900403 -0.000002065958 -836.516537994040 -0.000000093637 -836.516538001611 -0.000000007572 -836.516538002135 -0.000000000524 -836.516538002254 -0.000000000119 -836.516538002256 -0.000000000002 -836.516538002 16 8.233369115698e+02 -4.609809743522e+03 1.614462693308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=418390663. IVT= 193243 IEndB= 193243 NGot= 939524096 MDV= 528045314 LenX= 528045314 LenY= 527987752 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523503 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=418208094. 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= 28680 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 107 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.39D+03 5.48D+01. AX will form 107 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 5.12D+02 4.65D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 3.50D+00 2.31D-01. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.90D-03 5.35D-03. 85 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 3.62D-07 1.08D-04. 20 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 5.94D-11 7.79D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 5.28D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 529 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 630.766 15.541 242.717 0.527 0.210 85.977 1256.103 106.274 536.582 1.769 0.951 127.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2658.100S Fri Sep 1 05:39:37 2017 -18.81137 -14.01651 -9.98299 -9.96931 -9.96695 -9.95510 -9.95017 -9.94168 -9.93649 -9.93186 -9.92942 -9.92736 -9.92724 -9.92503 -9.92453 -9.92325 -9.92178 -9.92142 -9.92047 -9.91510 -0.98721 -0.83992 -0.81004 -0.79446 -0.77434 -0.75133 -0.72847 -0.70079 -0.69808 -0.69095 -0.66223 -0.64546 -0.60790 -0.58057 -0.56186 -0.55075 -0.54303 -0.52204 -0.49578 -0.48456 -0.46557 -0.44461 -0.44002 -0.42948 -0.42612 -0.41705 -0.41567 -0.40469 -0.39524 -0.38977 -0.38219 -0.37293 -0.36850 -0.35889 -0.34803 -0.33943 -0.33892 -0.33165 -0.32593 -0.31735 -0.30195 -0.29928 -0.29832 -0.29346 -0.29162 -0.28784 -0.25812 -0.25755 -0.24629 -0.23399 -0.21668 -0.18830 -0.11661 -0.06006 -0.05388 -0.04941 -0.04137 -0.03475 -0.01654 0.00592 0.02548 0.04240 0.04653 0.05748 0.06251 0.07358 0.07648 0.08746 0.09525 0.10387 0.10683 0.11191 0.11868 0.11935 0.13370 0.14045 0.15409 0.15556 0.15565 0.16085 0.16714 0.17029 0.17483 0.18409 0.20230 0.20906 0.21553 0.21840 0.22761 0.23825 0.24572 0.24731 0.25232 0.26006 0.26530 0.26541 0.28287 0.28645 0.28843 0.29106 0.29536 0.29986 0.30368 0.31172 0.32466 0.32650 0.32737 0.33604 0.33911 0.34052 0.34637 0.34857 0.35204 0.35704 0.36538 0.36633 0.38037 0.38408 0.38805 0.38821 0.39521 0.39947 0.40398 0.41091 0.41127 0.41325 0.41485 0.42329 0.43078 0.43653 0.44193 0.45252 0.45476 0.46930 0.47128 0.48132 0.48431 0.51000 0.51227 0.51870 0.53369 0.53882 0.53921 0.54991 0.57950 0.58406 0.59602 0.61121 0.61272 0.63239 0.63287 0.64454 0.65675 0.67536 0.68554 0.72412 0.73331 0.74715 0.76659 0.77189 0.78722 0.79025 0.83667 0.84312 0.87909 0.90083 0.91216 0.92931 0.94481 0.95233 0.96005 0.97404 0.98069 0.98901 1.01417 1.03150 1.03178 1.04802 1.05288 1.06375 1.08724 1.10262 1.11641 1.16108 1.17868 1.18413 1.21619 1.23495 1.27219 1.28870 1.30345 1.35077 1.39609 1.40071 1.43537 1.46859 1.49965 1.76755 7.54926 22.24436 22.36394 22.45622 22.49244 22.50364 22.54325 22.55334 22.56404 22.58424 22.63449 22.64979 22.66267 22.68811 22.69865 22.74031 22.75191 22.77918 22.78572 31.49598 41.54031 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.014513 -0.283288 -0.035229 0.328922 0.201705 0.383187 -0.298055 -0.366772 0.233655 -0.367594 -0.192865 -0.264280 -0.299515 -0.382088 -0.348951 -0.230020 -0.190092 -0.194607 -0.230938 -0.534041 -0.304503 0.261971 0.237179 0.242846 0.245668 0.222129 0.233812 0.224629 0.259239 0.230707 0.249920 0.252754 0.226420 0.226361 0.247219 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br O N C C C C C C C C C C C C C C C C C C 0.014513 -0.283288 -0.035229 0.328922 0.201705 0.383187 -0.036083 -0.129593 0.233655 -0.124748 0.052803 -0.030468 -0.077386 -0.157458 -0.089713 0.000688 0.059829 0.058147 -0.230938 0.165958 -0.304503 0.00000 -2.22700511e+00 -1.92610810e+00 -5.63517790e-03 6.30766401e+02 1.55413892e+01 2.42717041e+02 5.27121439e-01 2.10036318e-01 8.59765836e+01 -3.7390 -0.0004 0.0004 0.0007 3.5271 8.3656 19.6085 22.8613 29.2390 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5618 22.7540 29.2355 41.1283 69.6624 98.4278 101.6084 118.0235 128.3209 146.5959 189.3049 205.3036 211.1503 239.8132 251.3910 276.9564 305.9943 315.8500 343.6647 353.5552 393.9877 405.2834 452.1624 472.6524 481.8443 501.6211 513.1704 542.4428 567.5477 607.8202 624.7646 645.0922 682.9636 718.1997 738.2948 739.9610 758.3511 771.3412 823.3915 842.1387 855.1734 858.3589 893.2262 914.8645 940.9967 958.3109 968.7291 973.3457 979.4149 986.4435 993.5015 1002.6686 1046.9319 1065.8809 1098.5891 1114.4393 1122.2117 1151.1439 1178.2980 1191.2274 1203.0611 1219.1980 1232.7180 1250.5980 1293.7942 1300.1546 1306.1215 1307.0606 1327.8636 1367.9701 1390.8815 1404.7610 1433.2668 1450.1082 1466.4630 1470.5605 1476.1204 1484.0996 1558.1499 1568.3228 1581.0195 1588.3948 1602.2604 1616.0199 2152.2700 2967.5838 3058.9367 3112.4348 3122.6349 3129.7456 3130.1145 3136.2098 3143.1441 3146.5152 3146.8826 3164.3372 3169.9073 3173.2957 3175.7541 3.8463 6.7215 6.9052 5.3233 6.7490 7.7105 3.1985 8.6819 4.7145 9.5230 2.5219 6.9143 2.9023 1.7094 4.6015 2.0794 6.3088 4.8449 4.6211 4.5013 5.5642 2.8694 5.1272 3.0194 7.6352 3.1511 7.1764 3.4229 5.0032 5.2971 7.1672 5.4126 7.1653 3.0886 5.6490 3.3978 1.2627 6.0608 1.3248 1.5468 1.4232 4.6899 1.6119 1.7862 1.3848 1.3650 6.0010 1.3728 1.3313 8.7296 4.2547 1.1317 2.1437 2.5251 2.4576 1.2574 1.4156 1.3609 1.1035 1.4699 1.2923 3.2813 2.0989 1.9741 1.5478 1.9004 1.5054 1.6718 1.6404 5.5304 5.4993 3.3586 1.4027 1.8174 1.5161 1.0500 1.9154 1.6654 5.5653 7.3506 5.5518 5.8395 5.8327 5.3061 12.6350 1.0325 1.1043 1.0922 1.0906 1.0995 1.0866 1.0854 1.0893 1.0877 1.0896 1.0943 1.0956 1.0968 1.0987 0.0009 0.0021 0.0035 0.0053 0.0193 0.0440 0.0195 0.0713 0.0457 0.1206 0.0532 0.1717 0.0762 0.0579 0.1713 0.0940 0.3480 0.2848 0.3216 0.3315 0.5089 0.2777 0.6176 0.3974 1.0444 0.4672 1.1135 0.5934 0.9495 1.1530 1.6483 1.3271 1.9692 0.9386 1.8142 1.0961 0.4279 2.1246 0.5292 0.6463 0.6132 2.0359 0.7577 0.8808 0.7225 0.7386 3.3180 0.7663 0.7524 5.0048 2.4743 0.6703 1.3844 1.6903 1.7476 0.9201 1.0504 1.0625 0.9027 1.2289 1.1020 2.8737 1.8792 1.8191 1.5265 1.8928 1.5131 1.6828 1.7041 6.0976 6.2681 3.9050 1.6977 2.2516 1.9209 1.3379 2.4590 2.1612 7.9609 10.6524 8.1764 8.6805 8.8223 8.1643 34.4840 5.3572 6.0880 6.2340 6.2656 6.3457 6.2724 6.2901 6.3405 6.3447 6.3573 6.4557 6.4863 6.5074 6.5289 0.0291 0.2339 0.2173 0.5317 2.6271 1.0087 6.7278 3.0176 2.3554 0.1103 0.2747 0.4687 0.2917 0.0210 4.9894 0.1653 18.0766 1.0282 0.5885 0.0002 3.4359 0.0041 0.6078 16.9396 0.7866 12.1102 8.1504 1.3074 17.5538 10.6519 0.4810 4.2618 7.0184 1.7656 6.4279 0.4071 95.7765 6.3290 4.4372 64.4133 1.0590 0.2345 2.6550 0.0005 0.1678 0.0580 42.8021 1.1795 3.6842 51.7604 36.6929 64.2649 7.9044 64.2036 26.4820 0.1649 4.5885 6.3407 44.0446 15.5109 0.5215 237.1307 5.0397 34.9067 15.0659 39.2157 1.0691 43.0711 16.2576 40.3911 45.3185 25.1600 23.0389 8.6682 118.7264 14.1601 81.7068 36.3500 45.8791 23.8326 5.3580 8.5355 58.4098 130.7187 78.3865 98.6999 42.1947 0.0724 6.0242 23.7088 35.4605 0.3388 2.7093 2.3080 4.6191 21.4925 8.5950 4.4047 36.8227 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.11 0.00 0.00 0.03 0.00 0.00 0.23 0.00 0.00 -0.18 0.00 0.00 0.05 0.00 0.00 0.22 0.00 0.00 -0.19 0.00 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