Gaussian 09 GINC-KIMIK2032 CBGUSER 000242555 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 394.1335999999997 0 1 AuxInfo=1/0/N:25,26,21,22,23,14,19,13,20,11,24,9,8,6,15,16,10,7,12,17,18,1,5,2,3,4/E:(1,2)(3,4)(15,16)(20,21)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:36BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s5;s8;s7s9;s2s7s10;s6;s9s13;;s15;s3s5s15;s4s5s16;s8;s10;s15;s16;s19;s1s20s23;s21;s22s25;s11;s13;s14;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19815.inp" -scrdir="/scratch/" chk=000242555.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 000242555 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 79 16 16 16 14 12 12 12 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 78.9183361 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 13 13 14 15 15 15 16 16 19 19 20 20 21 21 22 22 23 23 25 25 26 24 12 17 18 9 17 18 7 8 13 11 12 10 19 11 14 12 20 27 14 28 29 16 17 21 18 22 23 30 24 31 25 32 26 33 24 34 26 35 36 1.908 1.2009 1.201 1.1997 1.4393 1.4556 1.4582 1.4295 1.4759 1.3824 1.3751 1.5111 1.4303 1.3836 1.4238 1.4002 1.5078 1.3794 1.0957 1.4085 1.0889 1.095 1.4206 1.4985 1.3787 1.4984 1.3787 1.4114 1.088 1.4114 1.0931 1.4155 1.0912 1.4155 1.0914 1.3908 1.0927 1.3902 1.0918 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 9 9 17 7 7 8 6 6 11 6 6 10 5 5 11 8 8 12 7 7 9 2 2 7 6 6 14 9 9 13 16 16 17 15 15 18 3 3 5 4 4 5 8 8 23 10 10 24 15 15 25 16 16 26 19 19 24 1 1 20 21 21 26 22 22 25 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 18 18 8 13 13 11 12 12 10 19 19 11 14 14 12 20 20 9 27 27 7 10 10 14 28 28 13 29 29 17 21 21 18 22 22 5 15 15 5 16 16 23 30 30 24 31 31 25 32 32 26 33 33 24 34 34 20 23 23 26 35 35 25 36 36 124.2781 124.3634 111.3585 108.5956 120.1762 131.2282 121.8494 109.2023 128.948 108.4808 131.0115 120.5077 119.173 119.9657 120.8609 109.3359 121.4544 129.2096 117.6042 120.8449 121.5472 127.9409 127.6736 104.3846 118.7924 121.4577 119.7499 120.7166 120.6081 118.6703 109.1842 121.2752 129.5404 109.2282 121.2969 129.4746 124.8472 129.9928 105.1585 124.7483 130.1841 105.0675 118.463 121.4767 120.0603 117.195 121.2164 121.5887 117.6165 121.4821 120.9014 117.6068 121.4802 120.913 120.2269 119.0987 120.6744 118.5079 119.339 122.1531 121.1036 118.8852 120.0112 121.1009 118.8779 120.0212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 17 17 18 18 9 9 18 18 9 9 17 17 8 8 13 13 7 7 13 13 7 7 8 8 6 6 12 12 6 6 11 11 6 6 19 19 6 6 10 10 5 5 14 14 5 5 11 11 8 8 20 20 8 8 12 12 6 6 28 28 17 17 21 21 16 16 21 21 16 16 17 17 15 15 22 22 15 15 18 18 8 8 30 30 10 10 31 31 15 15 32 32 16 16 33 33 19 19 34 34 21 21 35 35 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 9 9 9 9 17 17 17 17 18 18 18 18 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 19 19 19 19 11 11 11 11 14 14 14 14 12 12 12 12 20 20 20 20 14 14 14 14 16 16 16 16 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 26 11 14 11 14 3 15 3 15 4 16 4 16 11 12 11 12 10 19 10 19 14 28 14 28 9 27 9 27 2 10 2 10 12 20 12 20 23 30 23 30 7 27 7 27 13 29 13 29 2 7 2 7 24 31 24 31 9 29 9 29 18 22 18 22 3 5 3 5 25 32 25 32 4 5 4 5 26 33 26 33 24 34 24 34 1 23 1 23 26 35 26 35 25 36 25 36 1 20 1 20 22 36 22 36 155.8074 -23.9615 -24.0984 156.1326 1.0292 -179.3909 -179.0543 0.5256 -0.3415 179.6223 179.742 -0.2942 -179.9671 0.2187 0.0442 -179.7699 -0.0707 179.906 179.9162 -0.107 -0.139 179.874 179.8753 -0.1117 -0.0027 179.3075 179.7717 -0.9182 179.4017 -0.2729 -0.3953 179.9301 -0.106 179.958 179.9144 -0.0217 -179.9515 0.0569 0.0229 -179.9687 -179.707 0.988 0.0598 -179.2452 179.6061 0.4346 -0.1589 -179.3304 -179.4466 0.2292 0.483 -179.8412 0.0023 -179.9917 -179.9198 0.0862 0.1967 179.384 -179.8161 -0.6287 0.4004 -179.7935 -179.7178 0.0883 178.9866 -0.5634 -0.8824 179.5677 -0.0555 179.9364 179.7997 -0.2084 179.8872 -0.0739 0.1018 -179.8592 -0.0494 179.9867 179.7134 -0.2505 -0.0058 179.995 179.9859 -0.0132 -179.9881 0.0152 0.0059 -179.9909 -0.0113 179.9859 179.9967 -0.0061 -0.0174 -179.9862 179.9467 -0.0221 179.9896 -0.0137 -0.0112 179.9855 0.0487 -179.9829 -179.9485 0.0199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 15400 NPrTT= 80361 LenC2= 12411 LenP2D= 39429. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 281 RedAO= T EigKep= 2.04D-04 NBF= 281 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 281 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00475 0.00865 0.00912 0.01022 0.01215 0.01454 0.01608 0.01624 0.01677 0.01713 0.01734 0.01748 0.01805 0.01975 0.01987 0.02021 0.02025 0.02046 0.02063 0.02075 0.02084 0.02121 0.02133 0.02140 0.02173 0.02185 0.02197 0.02200 0.02209 0.02214 0.03834 0.04382 0.04435 0.13547 0.15840 0.15935 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16017 0.18021 0.21858 0.22000 0.22444 0.22456 0.23086 0.23626 0.24005 0.24338 0.24529 0.24620 0.24828 0.24998 0.24999 0.25000 0.25003 0.25013 0.25355 0.25568 0.27327 0.28919 0.30679 0.31215 0.31763 0.33724 0.34230 0.34335 0.34467 0.34492 0.34536 0.34599 0.34616 0.34654 0.34696 0.34950 0.35053 0.36299 0.36831 0.38341 0.39130 0.40178 0.40806 0.41240 0.42107 0.42503 0.43120 0.44083 0.44774 0.45967 0.46346 0.47187 0.47406 0.47721 0.48706 0.48969 0.49803 0.78271 1.04092 1.04788 RFO step: Lambda=-2.81092558D-08. 1 2 0.00034413 0.00000006 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3.70628 2.38013 2.36905 2.36650 2.71105 2.73002 2.73372 2.69673 2.80670 2.65430 2.64372 2.84593 2.69647 2.65640 2.68906 2.68376 2.85203 2.64942 2.06418 2.67637 2.06891 2.06366 2.67083 2.82157 2.65156 2.82108 2.65143 2.68374 2.06913 2.67445 2.06696 2.68154 2.06794 2.68159 2.06791 2.67045 2.06703 2.68096 2.06940 2.06940 2.17856 2.17273 1.93188 1.89495 2.08676 2.30147 2.13425 1.90310 2.24577 1.89242 2.30008 2.09068 2.09311 2.08869 2.10138 1.90313 2.13364 2.24641 2.05693 2.10362 2.12258 2.22976 2.22225 1.83116 2.07696 2.12187 2.08435 2.11003 2.08373 2.08934 1.90013 2.12118 2.26187 1.89962 2.12124 2.26233 2.19439 2.24201 1.84678 2.19166 2.24513 1.84636 2.07533 2.12398 2.08388 2.04289 2.10950 2.13079 2.04989 2.10854 2.12476 2.04978 2.10846 2.12494 2.09541 2.09651 2.09127 2.07847 2.07628 2.12843 2.11203 2.08822 2.08293 2.11225 2.08789 2.08304 2.50564 -0.63205 -0.62900 2.51649 0.00801 -3.13007 -3.13970 0.00541 -0.01977 3.13091 3.12791 -0.00459 3.13443 0.00422 -0.00372 -3.13394 -0.00203 3.14102 3.13555 -0.00458 -0.00637 3.14048 3.13960 0.00327 0.00931 3.14010 3.13713 -0.01526 3.13241 -0.00467 0.00313 -3.13394 -0.00097 -3.13955 3.13936 0.00079 3.14012 -0.00074 0.00012 -3.14073 3.14060 0.00993 -0.00492 -3.13559 3.13267 0.00488 -0.00500 -3.13279 -3.13369 0.00340 0.00463 -3.14146 -0.00090 3.14081 -3.13884 0.00287 0.01066 3.13841 -3.13607 -0.00833 0.00140 -3.13880 -3.14087 0.00212 3.14111 -0.00413 0.00026 3.13821 -0.00092 3.14084 3.13985 -0.00158 -3.13025 0.00188 0.00980 -3.14126 -0.00174 3.14145 3.14157 0.00158 -0.00087 3.14113 3.14000 -0.00118 3.14124 0.00013 -0.00047 -3.14158 -0.00054 3.14118 3.14088 -0.00058 0.00027 -3.14063 3.14025 -0.00065 -3.14035 0.00076 0.00083 -3.14124 0.00087 -3.14142 -3.14085 0.00005 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 -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 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00003 0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 0.00004 0.00008 0.00005 0.00004 0.00007 -0.00012 0.00005 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00002 0.00000 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00014 0.00014 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00009 -0.00008 -0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00006 -0.00005 0.00001 0.00001 -0.00003 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00006 -0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00004 -0.00005 -0.00003 0.00009 -0.00005 -0.00003 0.00007 -0.00005 -0.00003 0.00007 -0.00004 -0.00001 -0.00002 0.00003 -0.00004 0.00003 0.00002 0.00001 -0.00007 0.00006 0.00001 -0.00007 0.00006 0.00035 0.00054 0.00001 0.00020 -0.00003 -0.00006 0.00026 0.00024 -0.00011 0.00008 -0.00041 -0.00022 0.00001 0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00004 -0.00004 -0.00004 -0.00003 0.00007 0.00003 0.00005 0.00001 -0.00006 -0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00007 0.00010 -0.00012 -0.00009 -0.00009 -0.00006 0.00009 0.00013 0.00005 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00005 0.00004 0.00005 0.00000 0.00001 -0.00019 -0.00017 -0.00015 -0.00012 0.00001 0.00000 -0.00004 -0.00005 0.00030 0.00010 0.00030 0.00009 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00004 -0.00008 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00016 0.00015 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00012 -0.00013 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00007 0.00008 -0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00027 0.00053 -0.00017 0.00009 -0.00003 -0.00006 0.00036 0.00033 -0.00015 0.00003 -0.00053 -0.00035 0.00004 0.00008 0.00003 0.00007 -0.00005 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 0.00006 0.00007 0.00000 0.00002 -0.00014 -0.00008 -0.00010 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00013 0.00011 -0.00014 -0.00016 -0.00012 -0.00011 0.00015 0.00016 0.00011 0.00005 0.00009 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00007 -0.00007 -0.00006 -0.00006 -0.00003 0.00002 -0.00006 -0.00001 -0.00021 -0.00018 -0.00018 -0.00015 0.00003 -0.00003 -0.00001 -0.00006 0.00042 0.00023 0.00036 0.00017 -0.00001 -0.00006 0.00006 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00000 -0.00002 0.00006 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00005 0.00001 0.00004 3.70630 2.38016 2.36906 2.36654 2.71096 2.73003 2.73372 2.69672 2.80668 2.65430 2.64371 2.84593 2.69647 2.65641 2.68907 2.68374 2.85204 2.64941 2.06418 2.67634 2.06890 2.06369 2.67084 2.82155 2.65156 2.82108 2.65143 2.68373 2.06913 2.67445 2.06695 2.68154 2.06793 2.68159 2.06790 2.67044 2.06702 2.68094 2.06940 2.06940 2.17840 2.17288 1.93189 1.89495 2.08675 2.30147 2.13427 1.90310 2.24575 1.89242 2.30009 2.09067 2.09323 2.08857 2.10138 1.90313 2.13366 2.24639 2.05691 2.10365 2.12257 2.22977 2.22225 1.83115 2.07695 2.12189 2.08433 2.11004 2.08372 2.08934 1.90013 2.12119 2.26187 1.89963 2.12124 2.26231 2.19432 2.24209 1.84677 2.19170 2.24511 1.84634 2.07533 2.12400 2.08386 2.04286 2.10955 2.13077 2.04988 2.10857 2.12474 2.04976 2.10850 2.12493 2.09540 2.09650 2.09129 2.07845 2.07629 2.12845 2.11204 2.08819 2.08296 2.11226 2.08786 2.08307 2.50591 -0.63152 -0.62918 2.51658 0.00799 -3.13012 -3.13934 0.00574 -0.01992 3.13094 3.12738 -0.00494 3.13447 0.00430 -0.00370 -3.13387 -0.00208 3.14100 3.13551 -0.00460 -0.00639 3.14045 3.13957 0.00322 0.00937 3.14017 3.13713 -0.01525 3.13226 -0.00475 0.00304 -3.13397 -0.00097 -3.13953 3.13934 0.00079 3.14009 -0.00075 0.00012 -3.14072 3.14073 0.01004 -0.00506 -3.13575 3.13256 0.00477 -0.00485 -3.13264 -3.13358 0.00345 0.00471 -3.14144 -0.00091 3.14080 -3.13881 0.00289 0.01060 3.13834 -3.13613 -0.00839 0.00137 -3.13878 -3.14093 0.00212 3.14090 -0.00431 0.00008 3.13806 -0.00089 3.14081 3.13984 -0.00164 -3.12983 0.00211 0.01016 -3.14109 -0.00175 3.14139 -3.14156 0.00158 -0.00086 3.14114 3.14000 -0.00118 3.14124 0.00014 -0.00047 -3.14157 -0.00057 3.14116 3.14091 -0.00055 0.00028 -3.14065 3.14030 -0.00062 -3.14035 0.00075 0.00083 -3.14126 0.00089 -3.14137 -3.14084 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.001285 0.000344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.606523e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 13 13 14 15 15 15 16 16 19 19 20 20 21 21 22 22 23 23 25 25 26 24 12 17 18 9 17 18 7 8 13 11 12 10 19 11 14 12 20 27 14 28 29 16 17 21 18 22 23 30 24 31 25 32 26 33 24 34 26 35 36 1.9613 1.2595 1.2536 1.2523 1.4346 1.4447 1.4466 1.427 1.4852 1.4046 1.399 1.506 1.4269 1.4057 1.423 1.4202 1.5092 1.402 1.0923 1.4163 1.0948 1.092 1.4133 1.4931 1.4031 1.4929 1.4031 1.4202 1.0949 1.4153 1.0938 1.419 1.0943 1.419 1.0943 1.4131 1.0938 1.4187 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 9 9 17 7 7 8 6 6 11 6 6 10 5 5 11 8 8 12 7 7 9 2 2 7 6 6 14 9 9 13 16 16 17 15 15 18 3 3 5 4 4 5 8 8 23 10 10 24 15 15 25 16 16 26 19 19 24 1 1 20 21 21 26 22 22 25 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 18 18 8 13 13 11 12 12 10 19 19 11 14 14 12 20 20 9 27 27 7 10 10 14 28 28 13 29 29 17 21 21 18 22 22 5 15 15 5 16 16 23 30 30 24 31 31 25 32 32 26 33 33 24 34 34 20 23 23 26 35 35 25 36 36 124.8224 124.4883 110.6883 108.5726 119.5624 131.8646 122.2837 109.0395 128.673 108.4279 131.7851 119.7869 119.9262 119.6734 120.4 109.0413 122.2484 128.71 117.8534 120.5284 121.6151 127.7559 127.3256 104.918 119.0008 121.5741 119.4244 120.8958 119.3891 119.7104 108.8696 121.5348 129.5955 108.8401 121.5379 129.6219 125.7292 128.4578 105.8127 125.5727 128.6365 105.7884 118.9074 121.6951 119.3975 117.0492 120.8655 122.0853 117.4502 120.8102 121.7396 117.4436 120.806 121.7504 120.058 120.121 119.821 119.0878 118.9622 121.95 121.0103 119.6464 119.3433 121.0231 119.6275 119.3495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 17 17 18 18 9 9 18 18 9 9 17 17 8 8 13 13 7 7 13 13 7 7 8 8 6 6 12 12 6 6 11 11 6 6 19 19 6 6 10 10 5 5 14 14 5 5 11 11 8 8 20 20 8 8 12 12 6 6 28 28 17 17 21 21 16 16 21 21 16 16 17 17 15 15 22 22 15 15 18 18 8 8 30 30 10 10 31 31 15 15 32 32 16 16 33 33 19 19 34 34 21 21 35 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 9 9 9 9 17 17 17 17 18 18 18 18 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 10 10 10 10 19 19 19 19 11 11 11 11 14 14 14 14 12 12 12 12 20 20 20 20 14 14 14 14 16 16 16 16 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 26 26 26 11 14 11 14 3 15 3 15 4 16 4 16 11 12 11 12 10 19 10 19 14 28 14 28 9 27 9 27 2 10 2 10 12 20 12 20 23 30 23 30 7 27 7 27 13 29 13 29 2 7 2 7 24 31 24 31 9 29 9 29 18 22 18 22 3 5 3 5 25 32 25 32 4 5 4 5 26 33 26 33 24 34 24 34 1 23 1 23 26 35 26 35 25 36 25 36 1 20 1 20 22 36 22 143.5627 -36.2139 -36.0392 144.1841 0.4592 -179.3395 -179.8915 0.3098 -1.133 179.3877 179.2163 -0.263 179.5898 0.2416 -0.2133 -179.5615 -0.1164 179.9675 179.6537 -0.2625 -0.3648 179.9365 179.8858 0.1871 0.5335 179.9146 179.7443 -0.8746 179.4736 -0.2675 0.1794 -179.5616 -0.0558 -179.8828 179.8722 0.0452 179.9154 -0.0424 0.007 -179.9508 179.9432 0.5692 -0.2818 -179.6558 179.4888 0.2797 -0.2867 -179.4959 -179.5475 0.1951 0.265 -179.9924 -0.0516 179.955 -179.842 0.1646 0.6109 179.8176 -179.6838 -0.4771 0.08 -179.84 -179.9584 0.1216 179.9722 -0.2365 0.0146 179.806 -0.0527 179.9568 179.9001 -0.0904 -179.3501 0.1077 0.5614 -179.9808 -0.0996 179.9921 -180.0013 0.0903 -0.0498 179.9737 179.909 -0.0675 179.9797 0.0072 -0.0269 -179.9994 -0.0309 179.9763 179.9594 -0.0333 0.0157 -179.9446 179.923 -0.0372 -179.9291 0.0434 0.0475 -179.98 0.0498 -179.9898 -179.9574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.1335999999997 AuxInfo=1/0/N:25,26,21,22,23,14,19,13,20,11,24,9,8,6,15,16,10,7,12,17,18,1,5,2,3,4/E:(1,2)(3,4)(15,16)(20,21)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:36BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s5;s8;s7s9;s2s7s10;s6;s9s13;;s15;s3s5s15;s4s5s16;s8;s10;s15;s16;s19;s1s20s23;s21;s22s25;s11;s13;s14;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.873931 0.000000 11.236735 7.376032 0.000000 10.400416 4.951113 4.649435 0.000000 10.188130 5.524911 2.357781 2.357882 0.000000 6.130302 3.559902 5.158556 5.189587 4.228793 0.000000 6.519549 2.440756 5.214129 4.122291 3.709283 1.429483 0.000000 4.678978 3.558557 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 1.21322 0.79199 0.97015 1.34603 1.35535 0.18797 0.50258 0.54573 0.01045 0.02570 0.01921 1.13245 0.85918 0.97676 0.83952 1.34723 1.09799 0.95881 0.38256 0.18575 0.32201 1.13244 0.85920 0.97512 0.83507 1.31368 1.09142 1.00753 0.39450 0.20527 0.34281 1.13244 0.85919 0.97589 0.83667 1.27943 1.12928 1.00256 0.35531 0.24073 0.33691 1.15925 0.83092 0.82107 0.77558 0.96511 0.98228 1.11819 0.16716 0.13729 0.44249 1.17430 0.81370 0.75442 0.43804 0.91511 0.93147 0.77949 -0.11618 -0.20197 0.20067 1.17429 0.81363 0.74750 0.48925 0.93443 0.90346 0.79269 -0.07574 -0.20123 0.22194 1.17432 0.81371 0.75537 0.42864 0.92244 0.92528 0.77457 -0.11841 -0.18646 0.19908 1.17434 0.81405 0.76141 0.30856 0.79942 0.95694 0.83086 -0.10690 -0.23360 0.18360 1.17431 0.81367 0.75202 0.46100 0.92582 0.91038 0.79006 -0.03040 -0.20421 0.21665 1.17430 0.81383 0.74825 0.63425 0.93697 0.95513 0.74757 0.10979 0.22684 0.20210 1.17453 0.81358 0.79196 0.30506 0.93261 0.88105 0.70003 0.42872 0.10745 0.15787 1.17431 0.81397 0.74741 0.56818 0.92478 0.94501 0.77238 0.09997 0.15088 0.23314 1.17434 0.81399 0.75228 0.56627 0.94114 0.93396 0.75461 0.08621 0.13381 0.22110 1.17429 0.81373 0.75101 0.48902 0.92171 0.91187 0.79938 -0.04453 -0.18970 0.20064 1.17429 0.81373 0.75116 0.48909 0.91093 0.92349 0.79861 -0.03533 -0.20076 0.19966 1.17449 0.81378 0.79267 0.22148 0.90295 0.86193 0.74593 0.15119 0.10301 0.14952 1.17449 0.81379 0.79296 0.22221 0.92009 0.84255 0.74819 0.12237 0.13279 0.14732 1.17432 0.81400 0.75075 0.54556 0.91743 0.94759 0.77410 0.04769 0.19445 0.23225 1.17434 0.81389 0.75329 0.57337 0.92291 0.95212 0.75784 0.01186 0.20767 0.19226 1.17436 0.81400 0.75490 0.55400 0.92011 0.95286 0.75269 0.03904 0.18758 0.20912 1.17436 0.81400 0.75503 0.55484 0.91948 0.95407 0.75175 0.04303 0.18162 0.20864 1.17438 0.81403 0.75705 0.51096 0.93835 0.91680 0.76488 0.05668 0.03175 0.20677 1.17445 0.81397 0.74672 0.66164 0.79254 0.93776 0.83099 -0.04294 0.05504 0.26894 1.17441 0.81412 0.75938 0.51556 0.94400 0.91473 0.75297 0.13246 -0.01489 0.22075 1.17441 0.81412 0.75937 0.51603 0.93556 0.92392 0.75216 0.09161 0.02860 0.21799 0.50388 0.17343 0.51810 0.23029 0.50757 0.20437 0.51768 0.22582 0.50959 0.19687 0.51251 0.21584 0.51219 0.21482 0.51298 0.23379 0.51565 0.24066 0.51557 0.24038 5.3248 3.2630 0.6424 6.2780 -121.5621 -160.1573 -160.2953 -15.7927 -2.8451 2.8362 25.7761 -12.8191 -12.9571 -15.7927 -2.8451 2.8362 594.0497 46.9267 -3.1706 68.7967 23.6561 1.3924 76.9001 2.4579 12.8410 -7.4913 -17566.6865 -1800.7059 -250.0721 -402.0677 -116.0182 -292.7709 2.4745 -6.7121 -18.9364 -3277.1790 -3454.9263 -343.0682 -17.6916 -24.3489 -24.7463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.1335999999997 AuxInfo=1/0/N:25,26,21,22,23,14,19,13,20,11,24,9,8,6,15,16,10,7,12,17,18,1,5,2,3,4/E:(1,2)(3,4)(15,16)(20,21)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:36BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s5;s8;s7s9;s2s7s10;s6;s9s13;;s15;s3s5s15;s4s5s16;s8;s10;s15;s16;s19;s1s20s23;s21;s22s25;s11;s13;s14;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.957800 0.000000 11.334735 7.332079 0.000000 10.567921 5.149949 4.737653 0.000000 10.307192 5.561459 2.402891 2.401814 0.000000 6.227661 3.608386 5.213971 5.242555 4.261000 0.000000 6.606709 2.485407 5.208790 4.241369 3.734807 1.427047 0.000000 4.768632 3.608804 6.638652 6.486294 5.720819 1.485239 2.364857 0.000000 8.910449 4.552287 3.000240 2.992036 1.434623 2.826533 2.417085 4.288018 0.000000 4.220745 2.483816 7.369002 6.439531 6.115365 2.362602 2.390828 1.426912 4.751116 0.000000 7.985140 3.152871 4.284025 2.978986 2.473851 2.475136 1.398998 3.703994 1.422989 3.764478 0.000000 5.548602 1.259513 6.648949 5.134257 5.087250 2.388864 1.505999 2.391450 3.866941 1.509230 2.618838 0.000000 7.376059 4.875574 4.245454 5.257514 3.771786 1.404593 2.446874 2.638807 2.467458 3.743924 2.867523 3.717092 0.000000 8.640845 5.246634 2.980223 4.272093 2.468268 2.430559 2.795311 3.872914 1.420184 4.737624 2.467208 4.284643 1.416275 0.000000 12.616397 7.711786 2.475746 3.580801 2.343499 6.530179 6.049501 8.003025 3.737293 8.428716 4.750659 7.360877 5.848266 4.447187 0.000000 12.417147 7.166007 3.581959 2.476167 2.344465 6.538212 5.820637 7.966812 3.736577 8.199328 4.443928 6.990544 6.090075 4.752566 1.413344 0.000000 11.360747 6.844626 1.253645 3.581767 1.444666 5.211924 4.913180 6.685784 2.551901 7.235815 3.754812 6.313691 4.443204 3.056957 1.493108 2.364721 0.000000 10.984775 5.759718 3.584143 1.252298 1.446622 5.228643 4.423003 6.612384 2.549735 6.777336 3.057422 5.559811 4.959900 3.751446 2.364075 1.492853 2.378323 0.000000 4.257321 4.878053 7.498582 7.786956 6.869536 2.639003 3.746758 1.405709 5.441584 2.450507 5.040484 3.722446 3.359308 4.750649 9.089895 9.163205 7.708010 7.852651 0.000000 2.923765 3.151076 8.745812 7.684620 7.501209 3.704934 3.767256 2.477229 6.149113 1.402011 5.111350 2.624873 5.041289 6.114821 9.810055 9.542083 8.628862 8.106975 2.873539 0.000000 13.934250 9.066154 3.168674 4.867871 3.720385 7.818670 7.403321 9.293277 5.074741 9.768139 6.122943 8.722010 7.041163 5.639729 1.403143 2.457797 2.620839 3.703922 10.327799 11.150719 0.000000 13.564662 8.102594 4.868289 3.171204 3.721549 7.832261 7.019525 9.229598 5.073590 9.361876 5.634195 8.077438 7.447007 6.126090 2.457777 1.403078 3.704445 2.620831 10.458871 10.666419 2.881110 0.000000 2.920233 5.250326 8.861639 8.856161 8.136400 3.876051 4.743401 2.433714 6.701788 2.801074 6.117304 4.293385 4.754163 6.124484 10.395367 10.395145 9.037299 9.036732 1.420174 2.473176 11.656635 11.656163 0.000000 1.961281 4.539889 9.393650 8.797330 8.391690 4.268820 4.735584 2.807508 6.981545 2.402757 6.130779 3.857627 5.422922 6.679571 10.698213 10.546863 9.423672 9.131757 2.454444 1.415257 12.009664 11.733707 1.413143 0.000000 14.976403 9.827435 4.558703 5.245845 4.700577 8.933152 8.381559 10.402579 6.123012 10.769211 7.033982 9.619818 8.245525 6.836161 2.412069 2.797010 3.854955 4.270020 11.500611 12.134914 1.419009 2.470123 12.802931 13.073463 0.000000 14.808353 9.403893 5.244731 4.560889 4.700938 8.938932 8.217312 10.374556 6.122457 10.590013 6.829859 9.338565 8.419142 7.039106 2.796882 2.411953 4.270243 3.854754 11.558702 11.918595 2.469942 1.419037 12.802647 12.949442 1.418701 0.000000 8.448486 2.981025 4.790844 2.472303 2.729349 3.462380 2.168607 4.529916 2.201745 4.292557 1.092319 2.904476 3.959725 3.465797 4.758166 4.197610 4.051516 2.821314 5.915321 5.526376 6.118917 5.216624 6.871620 6.695130 6.856128 6.478453 0.000000 7.451118 5.790408 4.695808 6.249926 4.641286 2.186747 3.452384 2.974105 3.452406 4.296355 3.962156 4.575261 1.094818 2.174389 6.538869 6.917595 5.104638 5.885248 3.222182 5.450641 7.631573 8.283840 4.636786 5.556872 8.892141 9.174924 5.054420 0.000000 9.548512 6.332089 2.434514 4.743910 2.682582 3.420634 3.887270 4.794499 2.175236 5.768583 3.450970 5.375521 2.175191 1.092042 4.162568 4.721049 2.779134 4.009402 5.500430 7.125502 5.187836 6.084412 6.910146 7.592467 6.450173 6.824872 4.364459 2.495382 0.000000 5.097151 5.793319 7.292623 8.120181 6.956900 2.975859 4.299604 2.189121 5.575486 3.456044 5.450212 4.580125 3.224370 4.634918 9.066828 9.275695 7.640702 8.051628 1.094937 3.968294 10.234650 10.609023 2.177699 3.441536 11.464354 11.630612 6.425556 2.735908 5.198095 0.000000 3.052965 2.985087 9.399471 7.911467 7.992421 4.535341 4.300842 3.468005 6.717636 2.176112 5.532523 2.916786 5.919980 6.873758 10.272058 9.891591 9.182545 8.449816 3.967269 1.093789 11.624671 10.931738 3.471146 2.200875 12.529790 12.218815 5.748005 6.429288 7.923754 5.062066 0.000000 14.212662 9.623729 3.019710 5.756931 4.253566 8.073873 7.814642 9.534640 5.474712 10.122285 6.623353 9.182402 7.176380 5.816194 2.176978 3.450246 2.922897 4.538543 10.473458 11.506914 1.094305 3.975351 11.828373 12.277887 2.201102 3.469381 6.748078 7.644541 5.223533 10.288397 12.046763 0.000000 13.568777 7.968777 5.757909 3.023548 4.255294 8.096947 7.164216 9.425081 5.472765 9.422415 5.809930 8.078286 7.864298 6.625551 3.450179 2.176862 4.539080 2.923074 10.699837 10.668302 3.975336 1.094290 11.827477 11.798891 3.469572 2.201228 5.247475 8.758257 6.713448 10.935365 10.845095 5.069528 0.000000 3.006301 6.336836 9.619234 9.862695 9.050540 4.803095 5.778257 3.428269 7.620092 3.894749 7.132186 5.386305 5.511164 6.916978 11.272042 11.335874 9.881201 10.003273 2.184593 3.456061 12.500644 12.617618 1.093824 2.175036 13.683340 13.736020 7.925294 5.208267 7.609273 2.506565 4.367086 12.615634 12.818855 0.000000 16.006683 10.890306 5.320096 6.334978 5.738152 9.936244 9.426527 11.409348 7.145970 11.809482 8.090438 10.676838 9.193981 7.784574 3.409606 3.891950 4.779887 5.363947 12.476547 13.178464 2.179466 3.453973 13.794292 14.097530 1.095080 2.175904 7.925365 9.786451 7.320996 12.398561 13.584359 2.536444 4.366606 14.654842 0.000000 15.729597 10.212258 6.333790 5.322809 5.738638 9.945328 9.168952 11.364394 7.145095 11.521264 7.777121 10.228774 9.466294 8.096004 3.891827 3.409381 5.364168 4.779647 12.570443 12.826961 3.453882 2.179288 13.793780 13.894960 2.175971 1.095080 7.346058 10.234655 7.895178 12.667591 13.077263 4.366521 2.536326 14.741107 2.492072 0.000000 0.7335982 0.0518305 0.0490395 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= 264 265 265 265 265 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 15400 NPrTT= 80361 LenC2= 12368 LenP2D= 39206. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 281 RedAO= T EigKep= 2.12D-04 NBF= 281 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 281 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= 263 265 265 265 265 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1098.25684395818 -1098.02664484429 0.230199113889 -1098.56094343499 -0.534298590706 -1098.64291701705 -0.081973582060 -1098.66561754813 -0.022700531078 -1098.66974582967 -0.004128281535 -1098.67039720428 -0.000651374614 -1098.67044343483 -0.000046230547 -1098.67045108306 -0.000007648232 -1098.67045235242 -0.000001269354 -1098.67045240040 -0.000000047982 -1098.67045242997 -0.000000029571 -1098.67045243348 -0.000000003514 -1098.67045243389 -0.000000000406 -1098.67045243397 -0.000000000082 -1098.67045243397 -0.000000000003 -1098.67045243 16 1.085754549173e+03 -6.502226351977e+03 2.344068284402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=796403251. IVT= 258877 IEndB= 258877 NGot= 939524096 MDV= 154333589 LenX= 154333589 LenY= 154254187 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= 39621 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.09494894e+00 1.28377801e+00 2.52743928e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 8 8 8 7 6 6 6 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 -0.019520632 -0.004962865 -0.001026611 0.006059441 -0.086028344 -0.017311799 -0.011774049 0.076070699 -0.016868457 -0.029963658 -0.070717053 0.019240366 -0.000396536 0.001051890 0.000070011 -0.009379187 -0.014023829 -0.002684630 -0.015788543 0.007181917 0.001819899 0.011372860 -0.012507652 -0.002413838 0.016176660 -0.012303841 -0.001977971 0.010863741 0.010384237 0.002206745 0.013559257 -0.007954398 -0.003033995 -0.003497084 0.080410861 0.016062350 0.003575305 0.008543857 0.001393983 0.001013893 0.017124042 0.004455710 -0.017714791 -0.009327281 0.003197947 -0.014775037 0.013285977 -0.002334598 0.012913196 -0.077613090 0.016691367 0.031315540 0.072244573 -0.018866481 -0.004584631 0.007525247 0.001405219 -0.009510945 -0.008696687 -0.001786348 0.011749101 0.009620391 -0.002910983 0.009071642 -0.012444813 0.002342536 -0.002296967 0.016176356 0.003147254 0.003680430 -0.008139860 -0.001574102 0.007167777 0.015833532 -0.004129586 0.003150342 -0.017207152 0.003834215 -0.001720831 0.003277771 0.000202209 -0.000779539 0.003931510 0.000837448 -0.001161491 -0.003764602 -0.000429009 0.000110599 0.004586325 0.000877548 -0.000230930 -0.000775638 -0.000166841 -0.000476855 0.002284569 -0.000467311 -0.001018712 -0.001921392 0.000476127 -0.001900056 -0.000561437 -0.000102521 0.002427319 0.000089328 -0.000181698 0.002283371 -0.000673151 0.000005844 0.086028344 0.020461026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1098.68910140482 -1098.68912877026 -0.000027365439 -1098.68912849313 0.000000277135 -1098.68912886698 -0.000000373856 -1098.68912891863 -0.000000051644 -1098.68912892882 -0.000000010190 -1098.68912892950 -0.000000000683 -1098.68912892958 -0.000000000079 -1098.68912892953 0.000000000044 -1098.68912893 9 1.084592018574e+03 -6.465789613649e+03 2.326481477396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=796403251. IVT= 258877 IEndB= 258877 NGot= 939524096 MDV= 154333589 LenX= 154333589 LenY= 154254187 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= 39621 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786363 -18.785725 -18.772140 -14.080288 -10.044699 -10.043925 -10.002881 -9.978653 -9.977882 -9.954544 -9.954183 -9.949158 -9.948877 -9.947707 -9.947398 -9.942964 -9.941201 -9.940763 -9.939263 -9.937445 -9.934445 -9.934333 -9.933375 -9.932932 -9.930625 -1.003275 -0.986842 -0.963317 -0.905445 -0.836225 -0.825623 -0.804390 -0.774336 -0.748454 -0.729878 -0.721504 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0.291958 0.298994 0.305985 0.307594 0.311760 0.322064 0.324688 0.330055 0.331092 0.334744 0.338674 0.342055 0.348050 0.350636 0.359944 0.362768 0.365595 0.368703 0.370459 0.374040 0.376374 0.379699 0.381471 0.385258 0.395772 0.398684 0.405395 0.411629 0.415186 0.421739 0.422534 0.425444 0.434452 0.438809 0.441565 0.448011 0.450688 0.465557 0.472536 0.478374 0.484457 0.504015 0.505222 0.511962 0.514139 0.525697 0.529709 0.536151 0.541046 0.554150 0.575219 0.582442 0.589522 0.590772 0.599421 0.609844 0.622996 0.629614 0.639470 0.654186 0.662689 0.681179 0.695675 0.707342 0.732857 0.742028 0.749843 0.759251 0.767674 0.775417 0.783364 0.803848 0.816905 0.822398 0.832315 0.848954 0.856225 0.888204 0.899468 0.915519 0.930567 0.936516 0.938247 0.951243 0.952844 0.977072 0.983720 0.984776 0.996356 1.006823 1.017137 1.030765 1.063638 1.087985 1.092314 1.108794 1.130980 1.148862 1.154660 1.161278 1.173461 1.183134 1.194961 1.212119 1.233812 1.254070 1.285526 1.369248 1.385043 1.428454 1.439150 1.464472 1.654240 1.700677 1.708071 7.666529 22.214381 22.289049 22.418124 22.455500 22.484200 22.538403 22.547007 22.549744 22.558445 22.569839 22.600571 22.611689 22.651344 22.659279 22.664555 22.689651 22.711430 22.728357 22.757925 22.768817 22.796570 31.497442 41.513834 41.537532 41.542609 29.116721 29.116642 29.116697 22.044384 15.955426 15.955460 15.954368 15.957281 15.956574 15.950810 15.950868 15.954624 15.954773 15.956096 15.956210 15.952218 15.955091 15.951925 15.953328 15.954556 15.951168 15.954338 15.952616 15.954267 15.950888 2.404269 2.666735 2.654093 2.180969 1.507350 1.531313 1.411907 1.264926 1.296411 1.520322 1.672074 1.582955 1.645290 1.652326 1.806682 1.682492 1.658830 1.624255 1.563831 1.610789 1.547484 1.351193 1.370498 1.380543 1.473398 1.502855 1.361536 1.648422 1.329210 1.476487 1.350695 1.270736 1.528901 1.324549 1.478353 1.536937 1.951971 1.069602 2.215815 2.030419 1.671715 1.356710 1.358332 1.394098 1.103781 1.554662 1.492704 1.409685 1.482373 1.513914 1.270109 1.441601 1.354149 1.255401 0.771994 1.969330 1.349191 1.583681 1.260410 2.447175 2.319688 1.370548 1.936218 1.735697 1.533626 1.472516 1.455948 1.507779 1.732202 1.633817 1.787237 2.165075 0.311070 0.270706 0.343640 1.602539 1.360435 1.892477 1.740552 1.457365 1.319111 1.737034 1.776643 1.381591 1.713284 1.267964 1.377443 1.468599 1.333099 1.879814 1.541950 1.289405 1.543111 1.565297 1.462413 2.229956 1.255263 1.587506 1.461452 1.517256 1.480274 1.860730 1.281770 1.758846 1.255161 1.329543 1.649445 1.668309 1.527724 1.550368 1.597721 1.539717 1.571984 1.468793 1.343072 1.498407 1.770551 1.897284 1.995754 1.794423 1.483641 1.754608 1.759253 1.653447 1.639930 1.634073 1.731391 1.780725 1.723150 1.755863 1.770718 1.867665 1.867289 1.611561 1.560676 1.692874 1.821110 1.705038 2.170433 1.887148 2.299497 2.075176 2.128071 1.853083 1.926759 1.775092 2.021070 1.603467 1.908725 1.716452 1.862164 1.675443 1.601156 1.860895 1.965251 1.804435 1.816533 2.363651 2.082035 2.195847 2.128549 2.444580 2.046220 2.234986 1.864978 2.473170 2.687764 2.627534 2.923980 2.758188 2.777500 2.583273 2.935244 2.393198 2.168514 2.581454 2.425954 2.305119 2.435513 2.558967 2.255867 2.362888 2.418944 2.569948 2.447285 2.504291 2.389089 2.257878 2.530402 2.561351 2.405705 2.557922 2.803860 2.775518 2.895838 2.769685 2.864552 2.797231 2.868783 2.771370 2.850036 2.921240 2.825236 3.068241 2.821368 3.054627 3.000588 2.743340 2.725858 2.908005 2.989693 2.800810 2.740698 2.919389 2.803085 2.963534 2.936477 2.962103 2.783954 3.116409 2.726933 2.733986 2.864297 2.996212 2.868618 2.938986 4.066942 5.159880 5.170692 5.205500 3.410620 57.409680 57.409834 57.404827 57.406362 57.410429 57.411605 57.403508 57.406233 57.397029 57.401217 57.410648 57.411215 57.397962 57.393658 57.398712 57.390290 57.393502 57.404727 57.386352 57.387710 57.383571 80.072913 105.843513 105.842330 105.841879 1.084592018574D+03 PT4873.300S 2018-01-17T02:35:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br O O O N C C C 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 0.031635 -0.102269 -0.157035 -0.148409 -0.399344 0.310947 0.199777 0.311474 0.511331 0.190694 -0.549026 -0.292859 -0.430023 -0.377723 0.172578 0.175116 0.083033 0.083250 -0.398129 -0.359546 -0.358664 -0.356827 -0.171642 -0.239107 -0.213482 -0.213767 0.322688 0.251611 0.288064 0.256499 0.293543 0.271644 0.272995 0.253222 0.243697 0.244055 0.00000 -10.04392 -10.00288 -9.97865 -9.97788 -9.95454 -9.95418 -9.94916 -9.94888 -9.94771 -9.94740 -9.94296 -9.94120 -9.94076 -9.93926 -9.93745 -9.93444 -9.93433 -9.93338 -9.93293 -9.93062 -1.00328 -0.98684 -0.96332 -0.90544 -0.83622 -0.82562 -0.80439 -0.77434 -0.74845 -0.72988 -0.72150 -0.71005 -0.70398 -0.67194 -0.63544 -0.62718 -0.62227 -0.58274 -0.57826 -0.55619 -0.55280 -0.53782 -0.51676 -0.48924 -0.48383 -0.47639 -0.45737 -0.44886 -0.44029 -0.43553 -0.42391 -0.42377 -0.42185 -0.41576 -0.40770 -0.40227 -0.40091 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0.50522 0.51196 0.51414 0.52570 0.52971 0.53615 0.54105 0.55415 0.57522 0.58244 0.58952 0.59077 0.59942 0.60984 0.62300 0.62961 0.63947 0.65419 0.66269 0.68118 0.69568 0.70734 0.73286 0.74203 0.74984 0.75925 0.76767 0.77542 0.78336 0.80385 0.81690 0.82240 0.83232 0.84895 0.85622 0.88820 0.89947 0.91552 0.93057 0.93652 0.93825 0.95124 0.95284 0.97707 0.98372 0.98478 0.99636 1.00682 1.01714 1.03076 1.06364 1.08798 1.09231 1.10879 1.13098 1.14886 1.15466 1.16128 1.17346 1.18313 1.19496 1.21212 1.23381 1.25407 1.28553 1.36925 1.38504 1.42845 1.43915 1.46447 1.65424 1.70068 1.70807 7.66653 22.21438 22.28905 22.41812 22.45550 22.48420 22.53840 22.54701 22.54974 22.55844 22.56984 22.60057 22.61169 22.65134 22.65928 22.66456 22.68965 22.71143 22.72836 22.75792 22.76882 22.79657 31.49744 41.51383 41.53753 41.54261 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S 1.21475 0.78617 0.95981 1.34367 1.35448 0.19877 0.51178 0.55016 0.01031 0.02542 0.02006 1.13256 0.85910 0.98093 0.86453 1.34734 1.05492 0.95466 0.40022 0.21607 0.33119 1.13254 0.85911 0.97963 0.85764 1.31332 1.04800 1.00631 0.40914 0.23285 0.34445 1.13255 0.85910 0.98040 0.85892 1.28044 1.08702 0.99875 0.37632 0.26380 0.33679 1.15924 0.83093 0.82123 0.76695 0.96990 0.99287 1.11116 0.15954 0.15338 0.41157 1.17433 0.81372 0.75349 0.46308 0.90878 0.92079 0.78068 -0.12606 -0.18200 0.18886 1.17431 0.81369 0.74737 0.49420 0.92585 0.89714 0.79888 -0.07681 -0.19454 0.20472 1.17434 0.81374 0.75391 0.44834 0.91438 0.91579 0.77946 -0.12764 -0.16976 0.18597 1.17435 0.81410 0.76040 0.31828 0.79765 0.94757 0.83562 -0.12810 -0.20588 0.16483 1.17433 0.81371 0.75087 0.47750 0.91664 0.90329 0.79491 -0.02561 -0.19689 0.20131 1.17434 0.81387 0.75120 0.62416 0.92716 0.94468 0.75023 0.12519 0.22363 0.20301 1.17460 0.81362 0.78963 0.35048 0.92375 0.85750 0.69438 0.43609 0.09699 0.16914 1.17435 0.81401 0.74801 0.57406 0.91545 0.93270 0.77537 0.08992 0.15434 0.23153 1.17439 0.81401 0.75582 0.56133 0.93600 0.91942 0.75383 0.09486 0.13223 0.21933 1.17430 0.81376 0.75017 0.49927 0.91541 0.90285 0.80818 -0.04822 -0.16395 0.16796 1.17430 0.81376 0.75042 0.49838 0.90676 0.91304 0.80668 -0.04207 -0.17194 0.16621 1.17455 0.81382 0.79195 0.24738 0.89379 0.84353 0.74498 0.16933 0.09904 0.15566 1.17455 0.81382 0.79211 0.24841 0.90910 0.82492 0.74861 0.14041 0.13094 0.15233 1.17436 0.81402 0.75087 0.55724 0.90801 0.93517 0.77537 0.04641 0.19474 0.23381 1.17437 0.81392 0.75423 0.58170 0.91080 0.94572 0.76119 0.01422 0.20358 0.19460 1.17439 0.81402 0.75562 0.56056 0.90946 0.93483 0.76387 0.04318 0.18412 0.20801 1.17439 0.81402 0.75576 0.56117 0.91053 0.93401 0.76343 0.04447 0.18106 0.20775 1.17441 0.81406 0.75834 0.52186 0.93488 0.90291 0.76490 0.05176 0.04123 0.20457 1.17453 0.81398 0.74785 0.66935 0.77345 0.92243 0.82576 -0.01444 0.05064 0.25622 1.17444 0.81414 0.75966 0.52760 0.94085 0.89244 0.76039 0.12701 0.00548 0.20842 1.17444 0.81414 0.75969 0.52793 0.93320 0.90124 0.75914 0.09027 0.04695 0.20361 0.50713 0.17803 0.51479 0.23530 0.51087 0.21246 0.51419 0.23221 0.50811 0.19466 0.51044 0.21716 0.51024 0.21599 0.51171 0.23476 0.51384 0.24406 0.51379 0.24376 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br O O O N C C C 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 0.024615 -0.141522 -0.182992 -0.174105 -0.376769 0.304340 0.215193 0.311463 0.521168 0.189919 -0.537482 -0.306184 -0.409736 -0.361209 0.180267 0.184464 0.065982 0.064797 -0.390003 -0.354326 -0.348061 -0.346586 -0.168917 -0.219771 -0.210427 -0.210604 0.314842 0.249908 0.276666 0.253592 0.297232 0.272399 0.273767 0.253533 0.242101 0.242443 0.00000 2.02801158e+00 1.38274518e+00 4.03522822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1547 3.5146 1.0257 6.3226 -119.7479 -161.3880 -161.7501 -16.8387 -4.0398 4.5681 27.8808 -13.7593 -14.1215 -16.8387 -4.0398 4.5681 608.4278 46.7516 4.3090 67.6712 24.9341 7.3582 78.4717 5.0870 21.5195 -9.7700 -17747.1465 -1752.5043 -345.6244 -443.4893 -203.5929 -284.5245 15.1862 -56.5697 -13.3781 -3349.1735 -3515.8582 -354.9506 -23.1005 -43.7311 -28.9341 0 -1098.6891289 9.511E-9 1.009E-5 20.7286742,-10.2297178,-10.4989564,-12.5191275,-3.0035117,3.3962458 C01 [X(C21H10Br1N1O3)] 2.0280116 1.3827452 0.4035228 @ 0.000001971 -0.000002284 0.000000686 0.000000394 -0.000012480 -0.000003799 -0.000022257 0.000004444 0.000004262 -0.000007987 -0.000026786 0.000023314 -0.000032762 -0.000015171 0.000002612 -0.000006310 -0.000006684 -0.000008420 0.000008667 0.000008169 0.000006683 0.000006573 0.000000456 0.000002787 0.000026924 0.000000198 0.000006976 -0.000013219 0.000013016 0.000006228 -0.000026648 -0.000004250 -0.000004303 0.000002465 0.000005912 0.000000418 0.000010717 0.000003495 0.000001473 -0.000006374 -0.000012331 -0.000013211 -0.000004192 -0.000004248 0.000002914 0.000001137 0.000003332 0.000000040 0.000022063 0.000007542 -0.000000177 0.000019247 0.000033591 -0.000023664 -0.000000623 -0.000004545 0.000000109 0.000010878 -0.000018419 -0.000004035 -0.000004087 0.000010896 0.000001026 -0.000007395 -0.000009989 -0.000001712 -0.000004187 -0.000005030 -0.000001667 0.000011755 0.000014634 0.000005833 -0.000002188 -0.000014496 0.000004932 0.000001501 0.000015018 -0.000007286 0.000002263 0.000002350 -0.000001701 0.000003661 -0.000001207 -0.000000221 0.000009253 0.000010037 -0.000000174 -0.000003803 -0.000001364 -0.000000639 -0.000003670 0.000004368 0.000002455 0.000003589 -0.000005145 -0.000002059 0.000005149 0.000004571 0.000000647 0.000002702 0.000000467 0.000000309 -0.000002541 0.000003777 -0.000002926 -0.000002667 -0.000001847 0.000002290 394.1335999999997 AuxInfo=1/0/N:25,26,21,22,23,14,19,13,20,11,24,9,8,6,15,16,10,7,12,17,18,1,5,2,3,4/E:(1,2)(3,4)(15,16)(20,21)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:36BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s5;s8;s7s9;s2s7s10;s6;s9s13;;s15;s3s5s15;s4s5s16;s8;s10;s15;s16;s19;s1s20s23;s21;s22s25;s11;s13;s14;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000242555 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C21H10BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 394.1335999999997 0 1 AuxInfo=1/0/N:25,26,21,22,23,14,19,13,20,11,24,9,8,6,15,16,10,7,12,17,18,1,5,2,3,4/E:(1,2)(3,4)(15,16)(20,21)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:36BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s5;s8;s7s9;s2s7s10;s6;s9s13;;s15;s3s5s15;s4s5s16;s8;s10;s15;s16;s19;s1s20s23;s21;s22s25;s11;s13;s14;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21830.inp" -scrdir="/scratch/" chk=000242555-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 000242555 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 79 16 16 16 14 12 12 12 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 78.9183361 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000016 0.004131 0.001396 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.449406e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1956.0270250716 281 659 281 87 87 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.1335999999997 AuxInfo=1/0/N:25,26,21,22,23,14,19,13,20,11,24,9,8,6,15,16,10,7,12,17,18,1,5,2,3,4/E:(1,2)(3,4)(15,16)(20,21)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:36BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s5;s8;s7s9;s2s7s10;s6;s9s13;;s15;s3s5s15;s4s5s16;s8;s10;s15;s16;s19;s1s20s23;s21;s22s25;s11;s13;s14;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.957800 0.000000 11.334734 7.332078 0.000000 10.567920 5.149948 4.737652 0.000000 10.307191 5.561458 2.402890 2.401814 0.000000 6.227661 3.608385 5.213971 5.242555 4.260999 0.000000 6.606708 2.485407 5.208790 4.241369 3.734807 1.427047 0.000000 4.768631 3.608804 6.638652 6.486294 5.720819 1.485240 2.364857 0.000000 8.910449 4.552286 3.000240 2.992036 1.434623 2.826533 2.417086 4.288018 0.000000 4.220745 2.483815 7.369001 6.439531 6.115364 2.362602 2.390827 1.426912 4.751116 0.000000 7.985140 3.152872 4.284025 2.978986 2.473850 2.475135 1.398998 3.703994 1.422988 3.764477 0.000000 5.548602 1.259513 6.648948 5.134257 5.087250 2.388864 1.505998 2.391451 3.866941 1.509230 2.618838 0.000000 7.376058 4.875573 4.245454 5.257514 3.771785 1.404593 2.446874 2.638807 2.467457 3.743924 2.867523 3.717092 0.000000 8.640845 5.246634 2.980223 4.272093 2.468267 2.430559 2.795312 3.872914 1.420184 4.737624 2.467208 4.284643 1.416275 0.000000 12.616397 7.711786 2.475746 3.580801 2.343500 6.530179 6.049502 8.003026 3.737293 8.428716 4.750659 7.360877 5.848266 4.447187 0.000000 12.417146 7.166006 3.581959 2.476167 2.344465 6.538211 5.820637 7.966812 3.736577 8.199327 4.443928 6.990544 6.090074 4.752566 1.413345 0.000000 11.360747 6.844625 1.253645 3.581766 1.444665 5.211924 4.913181 6.685785 2.551901 7.235815 3.754812 6.313691 4.443204 3.056957 1.493108 2.364721 0.000000 10.984775 5.759717 3.584143 1.252298 1.446622 5.228643 4.423003 6.612384 2.549736 6.777335 3.057422 5.559811 4.959900 3.751446 2.364076 1.492853 2.378323 0.000000 4.257320 4.878054 7.498582 7.786956 6.869536 2.639004 3.746759 1.405709 5.441584 2.450507 5.040484 3.722446 3.359309 4.750650 9.089896 9.163205 7.708011 7.852652 0.000000 2.923764 3.151077 8.745812 7.684620 7.501209 3.704935 3.767256 2.477229 6.149113 1.402012 5.111350 2.624874 5.041289 6.114821 9.810055 9.542083 8.628862 8.106975 2.873539 0.000000 13.934250 9.066154 3.168674 4.867872 3.720385 7.818670 7.403321 9.293277 5.074742 9.768139 6.122943 8.722011 7.041163 5.639729 1.403143 2.457798 2.620839 3.703922 10.327799 11.150720 0.000000 13.564662 8.102594 4.868289 3.171205 3.721550 7.832260 7.019525 9.229598 5.073590 9.361876 5.634195 8.077438 7.447007 6.126090 2.457777 1.403078 3.704445 2.620831 10.458871 10.666420 2.881110 0.000000 2.920232 5.250326 8.861638 8.856160 8.136399 3.876051 4.743401 2.433714 6.701788 2.801073 6.117303 4.293384 4.754163 6.124485 10.395367 10.395145 9.037299 9.036732 1.420174 2.473175 11.656635 11.656162 0.000000 1.961280 4.539889 9.393650 8.797330 8.391690 4.268820 4.735584 2.807508 6.981545 2.402758 6.130779 3.857627 5.422922 6.679571 10.698213 10.546863 9.423673 9.131757 2.454444 1.415256 12.009664 11.733707 1.413143 0.000000 14.976402 9.827435 4.558703 5.245845 4.700577 8.933152 8.381559 10.402579 6.123013 10.769210 7.033982 9.619818 8.245524 6.836161 2.412069 2.797011 3.854954 4.270020 11.500612 12.134914 1.419008 2.470123 12.802931 13.073463 0.000000 14.808353 9.403892 5.244731 4.560888 4.700938 8.938932 8.217312 10.374556 6.122457 10.590012 6.829858 9.338564 8.419142 7.039105 2.796882 2.411953 4.270243 3.854754 11.558702 11.918595 2.469942 1.419036 12.802646 12.949442 1.418702 0.000000 8.448486 2.981024 4.790843 2.472303 2.729349 3.462379 2.168606 4.529916 2.201745 4.292556 1.092319 2.904476 3.959724 3.465797 4.758167 4.197610 4.051517 2.821314 5.915321 5.526376 6.118917 5.216624 6.871619 6.695130 6.856128 6.478453 0.000000 7.451118 5.790409 4.695808 6.249926 4.641285 2.186748 3.452385 2.974106 3.452406 4.296355 3.962155 4.575261 1.094819 2.174389 6.538870 6.917595 5.104639 5.885249 3.222182 5.450641 7.631574 8.283840 4.636786 5.556872 8.892141 9.174924 5.054420 0.000000 9.548512 6.332088 2.434514 4.743910 2.682581 3.420634 3.887270 4.794499 2.175235 5.768582 3.450969 5.375520 2.175191 1.092041 4.162568 4.721048 2.779134 4.009402 5.500430 7.125502 5.187836 6.084412 6.910145 7.592467 6.450173 6.824872 4.364458 2.495382 0.000000 5.097150 5.793319 7.292623 8.120181 6.956900 2.975859 4.299604 2.189120 5.575486 3.456044 5.450211 4.580125 3.224370 4.634919 9.066829 9.275694 7.640702 8.051628 1.094936 3.968294 10.234651 10.609023 2.177699 3.441536 11.464355 11.630612 6.425555 2.735908 5.198095 0.000000 3.052965 2.985087 9.399471 7.911466 7.992421 4.535340 4.300842 3.468005 6.717636 2.176112 5.532523 2.916787 5.919980 6.873758 10.272058 9.891590 9.182545 8.449816 3.967269 1.093789 11.624672 10.931739 3.471145 2.200875 12.529790 12.218815 5.748005 6.429288 7.923754 5.062065 0.000000 14.212663 9.623729 3.019710 5.756932 4.253566 8.073873 7.814642 9.534640 5.474713 10.122285 6.623353 9.182402 7.176380 5.816194 2.176978 3.450247 2.922897 4.538543 10.473458 11.506915 1.094305 3.975351 11.828374 12.277887 2.201102 3.469382 6.748078 7.644542 5.223533 10.288397 12.046763 0.000000 13.568776 7.968776 5.757909 3.023548 4.255294 8.096946 7.164216 9.425081 5.472765 9.422414 5.809930 8.078286 7.864297 6.625550 3.450179 2.176861 4.539079 2.923074 10.699837 10.668302 3.975336 1.094290 11.827476 11.798890 3.469573 2.201227 5.247475 8.758257 6.713448 10.935365 10.845095 5.069528 0.000000 3.006301 6.336836 9.619233 9.862695 9.050539 4.803095 5.778256 3.428268 7.620091 3.894749 7.132186 5.386305 5.511164 6.916978 11.272041 11.335874 9.881201 10.003273 2.184592 3.456060 12.500644 12.617618 1.093824 2.175036 13.683340 13.736019 7.925293 5.208267 7.609273 2.506565 4.367085 12.615634 12.818854 0.000000 16.006683 10.890306 5.320096 6.334979 5.738152 9.936244 9.426528 11.409349 7.145971 11.809482 8.090439 10.676838 9.193981 7.784574 3.409606 3.891951 4.779887 5.363948 12.476548 13.178465 2.179467 3.453973 13.794292 14.097530 1.095080 2.175905 7.925366 9.786451 7.320997 12.398561 13.584360 2.536444 4.366606 14.654843 0.000000 15.729597 10.212257 6.333789 5.322808 5.738638 9.945327 9.168952 11.364394 7.145095 11.521263 7.777120 10.228774 9.466293 8.096004 3.891827 3.409381 5.364167 4.779646 12.570442 12.826961 3.453882 2.179287 13.793779 13.894959 2.175971 1.095080 7.346058 10.234654 7.895178 12.667591 13.077262 4.366520 2.536326 14.741106 2.492072 0.000000 C21H10BrNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.1335999999997 AuxInfo=1/0/N:25,26,21,22,23,14,19,13,20,11,24,9,8,6,15,16,10,7,12,17,18,1,5,2,3,4/E:(1,2)(3,4)(15,16)(20,21)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1/rA:36BrO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s6;s6;s5;s8;s7s9;s2s7s10;s6;s9s13;;s15;s3s5s15;s4s5s16;s8;s10;s15;s16;s19;s1s20s23;s21;s22s25;s11;s13;s14;s19;s20;s21;s22;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7335983 0.0518305 0.0490395 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= 15400 NPrTT= 80361 LenC2= 12368 LenP2D= 39206. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 281 RedAO= T EigKep= 2.12D-04 NBF= 281 NBsUse= 281 1.00D-06 EigRej= -1.00D+00 NBFU= 281 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= 263 264 265 265 265 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1098.27993700819 -1097.90890856490 0.371028443289 -1098.45533515239 -0.546426587484 -1098.67385036321 -0.218515210819 -1098.68148178098 -0.007631417769 -1098.68819589975 -0.006714118772 -1098.68896572384 -0.000769824093 -1098.68910181593 -0.000136092091 -1098.68912608722 -0.000024271285 -1098.68913076968 -0.000004682464 -1098.68913113093 -0.000000361244 -1098.68913128616 -0.000000155233 -1098.68913130271 -0.000000016549 -1098.68913130496 -0.000000002247 -1098.68913130515 -0.000000000193 -1098.68913130514 0.000000000011 -1098.68913130518 -0.000000000042 -1098.68913131 17 1.084592064708e+03 -6.465789782023e+03 2.326481560937e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=796403707. IVT= 259333 IEndB= 259333 NGot= 939524096 MDV= 154333133 LenX= 154333133 LenY= 154253731 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= 39621 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523451 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=796155542. 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= 39621 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 110 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 1.41D+03 2.02D+01. AX will form 110 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 3.58D+02 2.70D+00. 108 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 1.77D+00 1.76D-01. 108 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.85D-03 4.54D-03. 104 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 6.10D-07 6.17D-05. 28 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 6.32D-11 1.06D-06. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 1.39D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 569 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 548.503 -2.203 246.565 -5.700 0.762 108.251 890.518 11.104 667.579 -17.690 -9.625 195.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4053.400S 2018-01-17T02:53:09.000+01:00 -18.78636 -18.78572 -18.77214 -14.08029 -10.04470 -10.04392 -10.00288 -9.97865 -9.97788 -9.95455 -9.95418 -9.94916 -9.94888 -9.94771 -9.94740 -9.94296 -9.94120 -9.94076 -9.93926 -9.93744 -9.93444 -9.93433 -9.93337 -9.93293 -9.93062 -1.00327 -0.98684 -0.96332 -0.90544 -0.83623 -0.82562 -0.80439 -0.77434 -0.74845 -0.72988 -0.72150 -0.71005 -0.70398 -0.67194 -0.63544 -0.62718 -0.62227 -0.58274 -0.57826 -0.55619 -0.55280 -0.53782 -0.51676 -0.48924 -0.48383 -0.47639 -0.45737 -0.44886 -0.44029 -0.43553 -0.42391 -0.42377 -0.42185 -0.41575 -0.40770 -0.40227 -0.40091 -0.40054 -0.39072 -0.38229 -0.37322 -0.36272 -0.36121 -0.35735 -0.35108 -0.34810 -0.34541 -0.34149 -0.33273 -0.32697 -0.30722 -0.28033 -0.26895 -0.26752 -0.26309 -0.26188 -0.25648 -0.24853 -0.24652 -0.23953 -0.21794 -0.21152 -0.13654 -0.13126 -0.09721 -0.08013 -0.05492 -0.05428 -0.03368 -0.03160 -0.01061 0.01229 0.04112 0.05062 0.05415 0.07269 0.08122 0.08720 0.09014 0.09219 0.10020 0.10360 0.10488 0.10963 0.11094 0.11886 0.12733 0.13735 0.14074 0.14805 0.15292 0.15736 0.17082 0.17749 0.17799 0.18621 0.19228 0.20236 0.20463 0.20917 0.21986 0.22034 0.24082 0.24208 0.24420 0.25458 0.25579 0.26325 0.26432 0.26710 0.27550 0.27728 0.28278 0.28447 0.28856 0.29196 0.29899 0.30599 0.30759 0.31177 0.32207 0.32469 0.33006 0.33110 0.33474 0.33868 0.34206 0.34806 0.35064 0.35994 0.36277 0.36560 0.36870 0.37046 0.37405 0.37637 0.37970 0.38147 0.38526 0.39577 0.39869 0.40541 0.41164 0.41519 0.42175 0.42253 0.42545 0.43446 0.43882 0.44157 0.44802 0.45069 0.46556 0.47254 0.47838 0.48445 0.50402 0.50522 0.51196 0.51414 0.52570 0.52971 0.53615 0.54106 0.55415 0.57522 0.58244 0.58952 0.59077 0.59942 0.60984 0.62300 0.62962 0.63947 0.65417 0.66269 0.68119 0.69567 0.70733 0.73286 0.74203 0.74984 0.75925 0.76768 0.77541 0.78337 0.80384 0.81691 0.82240 0.83231 0.84895 0.85622 0.88821 0.89947 0.91552 0.93057 0.93652 0.93825 0.95125 0.95284 0.97707 0.98372 0.98478 0.99634 1.00682 1.01714 1.03076 1.06363 1.08798 1.09231 1.10880 1.13098 1.14887 1.15467 1.16127 1.17346 1.18314 1.19496 1.21212 1.23381 1.25407 1.28553 1.36925 1.38505 1.42846 1.43915 1.46447 1.65423 1.70069 1.70807 7.66653 22.21438 22.28905 22.41812 22.45550 22.48420 22.53840 22.54701 22.54974 22.55845 22.56984 22.60057 22.61169 22.65134 22.65928 22.66456 22.68965 22.71143 22.72836 22.75792 22.76882 22.79657 31.49744 41.51384 41.53753 41.54261 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br O O O N C C C 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 0.024610 -0.141533 -0.182994 -0.174106 -0.376746 0.304309 0.215226 0.311426 0.521116 0.189941 -0.537448 -0.306144 -0.409738 -0.361195 0.180262 0.184495 0.065974 0.064802 -0.389999 -0.354316 -0.348069 -0.346602 -0.168905 -0.219778 -0.210426 -0.210607 0.314837 0.249910 0.276661 0.253584 0.297225 0.272406 0.273759 0.253527 0.242102 0.242438 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O O O N C C C C C C C C C C C C C C C C C C C C C 0.024610 -0.141533 -0.182994 -0.174106 -0.376746 0.304309 0.215226 0.311426 0.521116 0.189941 -0.222611 -0.306144 -0.159828 -0.084535 0.180262 0.184495 0.065974 0.064802 -0.136415 -0.057091 -0.075663 -0.072843 0.084622 -0.219778 0.031676 0.031831 0.00000 2.06751199e+00 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