Gaussian 09 GINC-KIMIK2027 CBGUSER 000142105 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.0632999999998 0 1 AuxInfo=1/0/N:12,18,17,15,16,13,14,11,9,6,5,8,10,4,7,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:33BrOOC3C3CC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;;s2;s1s4s5;s6;s4;s3s9;s5s10;s5;s8;s8;s13;s14;s15s16;s3;s6;s6;s9;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29309.inp" -scrdir="/scratch/" chk=000142105.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 000142105 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 79 16 16 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 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 18 7 4 6 10 18 7 9 7 11 12 8 19 20 13 14 10 21 11 22 23 24 25 15 26 16 27 17 28 17 29 30 31 32 33 1.8979 1.3658 1.4638 1.3705 1.4493 1.4109 1.4032 1.4085 1.3983 1.4898 1.5049 1.1058 1.1058 1.4005 1.4037 1.401 1.0792 1.4068 1.0867 1.1026 1.0977 1.1026 1.3979 1.0949 1.3968 1.0874 1.398 1.0891 1.3994 1.0887 1.0882 1.0936 1.0983 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 10 2 2 7 7 7 11 2 2 2 8 8 19 1 1 4 6 6 13 4 4 10 3 3 9 5 5 10 5 5 5 23 23 24 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 3 3 3 31 31 32 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 6 18 7 9 9 11 12 12 8 19 20 19 20 20 4 5 5 13 14 14 10 21 21 9 11 11 10 22 22 23 24 25 24 25 25 15 26 26 16 27 27 17 28 28 17 29 29 16 30 30 31 32 33 32 33 33 118.5585 118.4447 113.9369 124.4975 121.5656 119.3663 120.6653 119.9684 105.2809 108.2544 108.2557 111.8624 111.8613 111.0351 119.6866 120.4033 119.9101 121.4113 118.4336 120.155 117.1805 121.4727 121.3468 124.9726 112.5658 122.4615 119.516 121.2813 119.2027 111.2695 113.0262 111.2671 107.2152 106.5076 107.2165 119.7744 119.6798 120.5458 119.7089 120.4898 119.8013 120.2165 119.7159 120.0676 120.2264 119.8357 119.9378 119.9187 120.0791 120.0022 110.2656 101.6825 110.2692 111.01 112.1352 111.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 4 18 18 10 10 10 2 2 9 9 2 2 7 7 11 11 12 12 7 7 12 12 7 7 7 11 11 11 2 2 19 19 20 20 6 6 14 14 6 6 13 13 4 4 21 21 3 3 9 9 8 8 26 26 8 8 27 27 13 13 28 28 14 14 29 29 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 6 6 6 10 10 18 18 18 7 7 7 7 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 9 8 19 20 9 11 31 32 33 1 5 1 5 10 21 10 21 1 4 1 4 10 22 10 22 23 24 25 23 24 25 13 14 13 14 13 14 15 26 15 26 16 27 16 27 3 11 3 11 5 22 5 22 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 179.9971 -0.0032 -179.9934 60.2315 -60.219 0.0107 -179.9911 -62.2033 179.9817 62.1662 -0.0049 179.9964 179.9954 -0.0034 -179.9961 0.0058 0.0037 -179.9945 -179.9974 0.0013 0.0012 179.9999 0.0002 -179.9992 -179.9984 0.0023 59.2865 179.9861 -59.3145 -120.7149 -0.0154 120.6841 0.0133 -179.9894 117.3683 -62.6344 -117.3426 62.6547 179.999 -0.0023 0.0017 -179.9996 -179.9984 0.0007 -0.001 179.998 179.9959 -0.0021 -0.0059 179.996 -179.998 0.0013 0.0002 179.9996 -0.0012 179.9991 -179.9999 0.0004 -0.0002 179.9999 -179.9993 0.0008 0.0 -179.9999 179.9997 -0.0002 0.0007 -179.9995 -179.9994 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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 33 33 33 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= 9453 NPrTT= 47686 LenC2= 8311 LenP2D= 26789. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 3.98D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00701 0.00851 0.00901 0.01040 0.01515 0.01571 0.01960 0.01980 0.02022 0.02037 0.02042 0.02053 0.02062 0.02064 0.02074 0.02082 0.02086 0.02099 0.02105 0.02108 0.02111 0.02116 0.02118 0.02146 0.06390 0.07002 0.07274 0.07320 0.09888 0.10604 0.11548 0.13829 0.14485 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16039 0.16368 0.17830 0.21999 0.22000 0.22215 0.23259 0.23481 0.23702 0.24317 0.24983 0.25000 0.25000 0.25000 0.25000 0.26076 0.27256 0.32729 0.33046 0.33225 0.33392 0.33410 0.33863 0.33903 0.33961 0.34292 0.34399 0.34828 0.34912 0.34961 0.35014 0.35095 0.35206 0.36022 0.36576 0.38437 0.41032 0.41648 0.41716 0.42234 0.43775 0.44378 0.45055 0.45325 0.45606 0.45882 0.46040 0.48345 0.49724 0.51589 RFO step: Lambda=-2.99111095D-06. 1 2 3 0.00189257 0.00000248 0.00000000 0.00000098 0.00000027 0.00000027 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 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 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 3.69978 2.63809 2.77328 2.65028 2.76655 2.67886 2.68053 2.67989 2.67055 2.86349 2.87200 2.09923 2.09920 2.67245 2.67997 2.67336 2.06304 2.66961 2.06670 2.08955 2.08348 2.08947 2.67299 2.06623 2.66755 2.07537 2.67018 2.07084 2.67398 2.07088 2.07071 2.09364 2.07815 2.09363 2.06611 2.05690 2.03609 2.15549 2.09161 2.06334 2.12759 2.09225 1.89775 1.90963 1.90944 1.92803 1.92775 1.89114 2.06609 2.09930 2.11780 2.12994 2.06885 2.08440 2.07657 2.09634 2.11027 2.16382 2.01220 2.10717 2.10988 2.10209 2.07122 1.94156 1.93370 1.94161 1.89188 1.86047 1.89208 2.09469 2.07855 2.10994 2.10248 2.09448 2.08623 2.10311 2.08584 2.09423 2.09521 2.09154 2.09644 2.08648 2.09949 2.09722 1.94351 1.83371 1.94360 1.91292 1.91552 1.91286 -3.13957 0.00189 3.13958 1.03241 -1.03688 0.00116 -3.14095 -1.07170 -3.14118 1.07255 -0.00200 3.14017 3.13972 -0.00129 -3.14096 0.00070 0.00049 -3.14103 -3.13994 0.00106 0.00171 -3.14047 -0.00004 3.14150 3.14149 -0.00015 1.03580 3.14155 -1.03560 -2.10573 0.00002 2.10606 0.00136 -3.14034 2.09715 -1.04455 -2.09404 1.04745 3.14132 -0.00013 -0.00017 3.14157 -3.14131 0.00037 0.00018 -3.14133 3.14156 0.00051 -0.00011 -3.14116 3.14135 -0.00020 -0.00074 3.14090 0.00011 -3.14147 3.14155 -0.00003 -0.00012 3.14150 3.14138 -0.00018 -0.00005 -3.14150 3.14153 0.00008 0.00006 3.14151 -3.14156 -0.00011 0.00031 0.00010 -0.00043 0.00043 -0.00009 0.00015 0.00006 -0.00001 0.00033 0.00009 -0.00002 0.00010 0.00011 0.00014 -0.00008 -0.00030 -0.00006 -0.00002 -0.00009 -0.00008 -0.00010 -0.00008 -0.00008 -0.00001 -0.00003 -0.00005 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00006 0.00002 -0.00006 0.00012 -0.00006 0.00011 -0.00017 0.00007 -0.00025 0.00028 -0.00002 0.00013 0.00003 0.00008 -0.00008 -0.00011 -0.00005 0.00001 -0.00012 0.00011 -0.00016 0.00017 -0.00001 -0.00017 0.00014 0.00003 -0.00024 0.00000 0.00024 0.00001 0.00000 -0.00001 -0.00006 0.00000 -0.00004 0.00003 0.00005 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00005 0.00017 0.00005 -0.00008 -0.00010 -0.00009 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00002 0.00002 0.00009 0.00009 -0.00010 -0.00009 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 0.00025 0.00021 -0.00046 0.00034 -0.00031 -0.00045 -0.00022 -0.00049 -0.00006 0.00000 0.00030 0.00001 0.00002 -0.00009 -0.00014 -0.00009 -0.00008 -0.00025 0.00002 -0.00010 -0.00009 -0.00010 -0.00015 -0.00007 -0.00016 -0.00007 -0.00023 -0.00005 -0.00019 -0.00005 -0.00006 -0.00003 0.00000 -0.00002 -0.00012 -0.00007 0.00004 0.00012 -0.00016 -0.00033 0.00018 0.00016 0.00037 0.00010 0.00002 0.00010 0.00014 -0.00072 -0.00022 -0.00029 0.00051 -0.00010 0.00026 -0.00017 -0.00015 -0.00013 0.00028 0.00027 -0.00041 0.00014 0.00000 -0.00021 0.00021 -0.00029 -0.00026 -0.00029 0.00032 0.00023 0.00033 0.00006 -0.00011 0.00005 0.00011 -0.00007 -0.00004 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00004 0.00003 0.00000 0.00006 -0.00010 0.00006 0.00006 -0.00015 0.00007 0.00023 0.00024 0.00027 -0.00013 0.00068 -0.00001 -0.00002 0.00003 -0.00001 -0.00007 -0.00004 -0.00007 -0.00005 -0.00007 0.00002 0.00007 0.00003 0.00008 0.00004 0.00006 0.00005 0.00007 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00000 0.00005 -0.00003 0.00001 0.00006 0.00006 0.00001 0.00047 0.00042 -0.00028 -0.00033 -0.00005 0.00000 0.00000 0.00005 0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00193 0.00028 -0.00132 0.00097 -0.00024 0.00042 0.00025 0.00010 0.00086 0.00036 -0.00036 0.00038 0.00040 0.00036 -0.00015 -0.00068 -0.00012 -0.00003 -0.00025 -0.00023 -0.00027 -0.00023 -0.00014 0.00004 -0.00001 -0.00011 0.00006 -0.00005 0.00006 -0.00008 -0.00007 -0.00011 0.00006 -0.00012 0.00045 -0.00048 0.00046 -0.00073 0.00027 -0.00101 0.00117 -0.00016 0.00039 0.00086 0.00141 -0.00074 -0.00092 -0.00097 -0.00004 -0.00051 0.00054 -0.00083 0.00074 0.00009 -0.00086 0.00082 0.00004 -0.00112 0.00017 0.00095 0.00009 0.00000 -0.00009 -0.00038 0.00000 -0.00027 0.00021 0.00027 0.00021 -0.00003 0.00010 -0.00007 -0.00011 0.00007 0.00003 -0.00008 -0.00003 0.00010 0.00006 -0.00006 0.00000 0.00006 0.00003 -0.00009 0.00030 0.00123 0.00036 -0.00050 -0.00080 -0.00053 -0.00041 -0.00035 -0.00260 -0.00247 -0.00264 0.00016 0.00008 0.00059 0.00030 0.00003 -0.00001 0.00020 -0.00007 0.00014 -0.00015 -0.00037 -0.00008 -0.00030 0.00009 -0.00013 0.00029 0.00008 0.00006 0.00018 -0.00014 -0.00002 -0.00013 -0.00012 -0.00005 0.00008 0.00009 0.00017 0.00074 0.00093 0.00159 0.00179 -0.00068 -0.00048 0.00016 -0.00007 -0.00004 -0.00027 -0.00007 -0.00006 0.00012 0.00013 -0.00007 0.00002 0.00015 0.00024 0.00007 -0.00005 -0.00001 -0.00013 -0.00009 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0.00013 -0.00012 0.00006 -0.00013 -0.00030 -0.00005 -0.00023 0.00012 -0.00006 0.00034 0.00015 0.00005 0.00016 -0.00016 -0.00005 -0.00017 -0.00012 0.00001 0.00005 0.00010 0.00023 0.00080 0.00095 0.00206 0.00221 -0.00096 -0.00081 0.00011 -0.00008 -0.00004 -0.00023 -0.00003 -0.00003 0.00011 0.00012 -0.00006 0.00005 0.00012 0.00022 0.00005 -0.00006 -0.00005 -0.00015 -0.00007 -0.00010 0.00012 0.00009 -0.00007 -0.00002 -0.00007 -0.00003 0.00012 -0.00003 0.00015 0.00000 -0.00005 0.00010 -0.00010 0.00005 3.70196 2.63858 2.77150 2.65160 2.76600 2.67883 2.68056 2.67949 2.67136 2.86385 2.87195 2.09962 2.09962 2.67273 2.67967 2.67259 2.06284 2.66933 2.06647 2.08922 2.08312 2.08913 2.67270 2.06620 2.66737 2.07519 2.67001 2.07074 2.67384 2.07075 2.07058 2.09351 2.07820 2.09349 2.06644 2.05635 2.03659 2.15487 2.09172 2.06201 2.12893 2.09225 1.89851 1.91059 1.91087 1.92739 1.92697 1.88945 2.06583 2.09850 2.11885 2.12901 2.06985 2.08433 2.07556 2.09703 2.11059 2.16297 2.01196 2.10825 2.10997 2.10188 2.07133 1.94089 1.93344 1.94106 1.89241 1.86097 1.89261 2.09472 2.07854 2.10992 2.10247 2.09448 2.08623 2.10307 2.08581 2.09430 2.09527 2.09150 2.09642 2.08650 2.09955 2.09714 1.94388 1.83483 1.94402 1.91248 1.91457 1.91240 -3.13975 0.00178 3.13725 1.02981 -1.03885 0.00132 -3.14089 -1.07107 -3.14089 1.07250 -0.00205 3.14030 3.13960 -0.00123 -3.14109 0.00040 0.00044 -3.14126 -3.13982 0.00100 0.00205 -3.14032 0.00001 -3.14152 3.14133 -0.00020 1.03563 3.14143 -1.03559 -2.10568 0.00012 2.10628 0.00215 -3.13940 2.09921 -1.04233 -2.09500 1.04664 3.14143 -0.00021 -0.00021 3.14134 -3.14135 0.00034 0.00029 -3.14121 3.14150 0.00055 0.00001 -3.14094 3.14140 -0.00026 -0.00078 3.14074 0.00004 -3.14157 -3.14151 0.00006 -0.00019 3.14148 3.14131 -0.00021 0.00006 -3.14153 -3.14151 0.00008 0.00001 -3.14158 3.14153 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000435 0.000094 0.009057 0.001893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.476174e-06 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 1 2 2 3 3 4 4 5 5 5 6 6 6 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 18 7 4 6 10 18 7 9 7 11 12 8 19 20 13 14 10 21 11 22 23 24 25 15 26 16 27 17 28 17 29 30 31 32 33 1.9578 1.396 1.4676 1.4025 1.464 1.4176 1.4185 1.4181 1.4132 1.5153 1.5198 1.1109 1.1108 1.4142 1.4182 1.4147 1.0917 1.4127 1.0937 1.1057 1.1025 1.1057 1.4145 1.0934 1.4116 1.0982 1.413 1.0958 1.415 1.0959 1.0958 1.1079 1.0997 1.1079 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 4 10 2 2 7 7 7 11 2 2 2 8 8 19 1 1 4 6 6 13 4 4 10 3 3 9 5 5 10 5 5 5 23 23 24 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 3 3 3 31 31 32 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 6 18 7 9 9 11 12 12 8 19 20 19 20 20 4 5 5 13 14 14 10 21 21 9 11 11 10 22 22 23 24 25 24 25 25 15 26 26 16 27 27 17 28 28 17 29 29 16 30 30 31 32 33 32 33 33 118.3795 117.8519 116.6593 123.5003 119.8405 118.221 121.9018 119.8772 108.7332 109.4138 109.4029 110.468 110.4521 108.3543 118.378 120.2808 121.3412 122.0366 118.5361 119.4273 118.9786 120.1117 120.9098 123.9779 115.2904 120.7317 120.8871 120.441 118.6719 111.243 110.7926 111.2463 108.3966 106.5972 108.4079 120.0172 119.092 120.8909 120.463 120.0049 119.5322 120.4994 119.5101 119.9905 120.0468 119.8361 120.117 119.5463 120.2919 120.1618 111.3552 105.064 111.3603 109.6022 109.7513 109.5987 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 6 6 4 4 4 18 18 10 10 10 2 2 9 9 2 2 7 7 11 11 12 12 7 7 12 12 7 7 7 11 11 11 2 2 19 19 20 20 6 6 14 14 6 6 13 13 4 4 21 21 3 3 9 9 8 8 26 26 8 8 27 27 13 13 28 28 14 14 29 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 6 6 6 10 10 18 18 18 7 7 7 7 9 9 9 9 7 7 7 7 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 9 8 19 20 9 11 31 32 33 1 5 1 5 10 21 10 21 1 4 1 4 10 22 10 22 23 24 25 23 24 25 13 14 13 14 13 14 15 26 15 26 16 27 16 27 3 11 3 11 5 22 5 22 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 -179.884 0.1082 179.8849 59.1529 -59.4091 0.0665 -179.9629 -61.4036 -179.9764 61.4524 -0.1147 179.9184 179.8928 -0.0741 -179.9638 0.0403 0.0282 -179.9677 -179.9056 0.0607 0.098 -179.9358 -0.0025 -180.0051 179.994 -0.0086 59.3471 179.9975 -59.3355 -120.6493 0.0011 120.6681 0.0777 -179.9284 120.1579 -59.8482 -119.9795 60.0144 179.9842 -0.0075 -0.0096 179.9986 -179.9839 0.0211 0.0102 -179.9849 179.998 0.029 -0.0061 -179.9751 179.9861 -0.0114 -0.0423 179.9602 0.0062 -179.9931 -180.0023 -0.0015 -0.0071 179.9945 179.9879 -0.0105 -0.003 -179.9946 -180.0038 0.0046 0.0035 -180.0049 180.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 292.0632999999998 AuxInfo=1/0/N:12,18,17,15,16,13,14,11,9,6,5,8,10,4,7,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:33BrOOC3C3CC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;;s2;s1s4s5;s6;s4;s3s9;s5s10;s5;s8;s8;s13;s14;s15s16;s3;s6;s6;s9;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.932494 0.000000 6.043548 4.895866 0.000000 2.871416 1.365818 3.690272 0.000000 2.879451 3.634848 3.610486 2.440571 0.000000 4.373201 1.463800 5.220122 2.433045 4.870424 0.000000 1.897864 2.328088 4.146020 1.410946 1.408460 3.686665 0.000000 4.794118 2.359764 6.719613 3.653269 5.994603 1.504877 4.669438 0.000000 4.196429 2.450572 2.458134 1.403191 2.847908 2.863240 2.456113 4.330379 0.000000 4.679822 3.682415 1.370523 2.393298 2.423380 4.261067 2.782120 5.714719 1.401031 0.000000 4.181516 4.158432 2.310235 2.797750 1.398338 5.099051 2.422965 6.432134 2.461250 1.406802 0.000000 3.148890 4.845176 4.808819 3.810506 1.489799 6.191627 2.518659 7.172021 4.337698 3.790133 2.501221 0.000000 4.187806 2.629529 7.463254 3.985348 6.030691 2.534352 4.626724 1.400508 5.005993 6.300973 6.748911 6.986509 0.000000 6.196022 3.681349 7.570798 4.886880 7.291536 2.499349 6.009240 1.403730 5.324313 6.724874 7.597622 8.524582 2.430437 0.000000 5.241080 4.026129 8.852459 5.377582 7.348332 3.811469 5.939872 2.420759 6.397185 7.698759 8.126185 8.208574 1.397929 2.799852 0.000000 6.945303 4.776511 8.941905 6.072598 8.409463 3.787375 7.065474 2.421766 6.647299 8.047094 8.840204 9.546483 2.799509 1.396797 2.421617 0.000000 6.543061 4.916154 9.514248 6.278968 8.436666 4.301527 7.038659 2.796978 7.106720 8.474466 9.074569 9.409567 2.423975 2.424333 1.397992 1.399396 0.000000 6.948713 5.219462 1.449265 4.265866 4.840654 5.131839 5.083805 6.616967 2.866655 2.422983 3.658676 6.149792 7.586573 7.224092 8.926606 8.620692 9.386054 0.000000 4.899617 2.092758 4.966472 2.712557 5.059173 1.105824 4.015310 2.174137 2.809160 4.151473 5.112596 6.430014 3.257934 2.845128 4.453276 4.160892 4.816634 4.745243 0.000000 4.899554 2.092770 4.966397 2.712487 5.059107 1.105818 4.015246 2.174118 2.809043 4.151379 5.112518 6.429950 3.257767 2.845248 4.453142 4.160954 4.816594 4.745091 1.823056 0.000000 5.042226 2.747851 2.755368 2.171348 3.927060 2.567879 3.438546 4.067195 1.079173 2.168085 3.439658 5.416838 5.009036 4.821990 6.348787 6.201745 6.856831 2.578786 2.335201 2.335014 0.000000 5.050586 5.245099 2.483241 3.883938 2.171219 6.159026 3.418910 7.511835 3.430789 2.156773 1.086666 2.730856 7.832201 8.658242 9.206263 9.915026 10.161233 3.932210 6.125609 6.125538 4.318343 0.000000 3.024623 5.048598 5.498103 4.168786 2.151075 6.435349 2.838012 7.294203 4.849173 4.440363 3.239453 1.102641 6.982715 8.664771 8.133324 9.610432 9.377922 6.798733 6.605927 6.845322 5.909103 3.503905 0.000000 4.246389 5.761560 4.785739 4.608974 2.168796 7.036308 3.448537 8.114638 4.870375 4.028900 2.625375 1.097665 8.016373 9.437197 9.265751 10.513999 10.440019 6.209711 7.200068 7.200065 5.928617 2.391729 1.771189 0.000000 3.024986 5.048793 5.497865 4.168868 2.151045 6.435481 2.838159 7.294390 4.849105 4.440188 3.239248 1.102640 6.982908 8.664975 8.133545 9.610660 9.378158 6.798464 6.845511 6.605922 5.909011 3.503614 1.767078 1.771203 0.000000 3.127257 2.218901 7.096775 3.447248 5.209366 2.747242 3.804301 2.163081 4.665643 5.837586 6.080912 6.038874 1.094940 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4.070644 2.173598 2.817831 4.167545 5.134583 6.524540 3.292589 2.831744 4.492975 4.168523 4.849569 4.667714 0.000000 5.001843 2.114444 4.957440 2.747220 5.119947 1.110849 4.072761 2.173386 2.819808 4.170412 5.138138 6.528196 3.291378 2.832640 4.491891 4.168913 4.849153 4.668975 1.801432 0.000000 5.092830 2.745500 2.768549 2.181217 3.952803 2.544485 3.444351 4.048805 1.091715 2.186290 3.450022 5.467956 5.052078 4.766257 6.391710 6.168275 6.870177 2.564810 2.299295 2.299913 0.000000 5.121474 5.311351 2.555258 3.917318 2.181581 6.196289 3.430064 7.609989 3.436649 2.162024 1.093650 2.747294 8.040369 8.713722 9.444754 10.022619 10.353500 4.016541 6.150916 6.154864 4.338873 0.000000 3.109382 5.167754 5.599773 4.230292 2.175534 6.543740 2.889740 7.510793 4.891638 4.494328 3.273407 1.105744 7.315982 8.874070 8.534998 9.901385 9.754518 6.894069 6.715150 6.952338 5.963686 3.521482 0.000000 4.332128 5.847350 4.837592 4.639653 2.167441 7.097804 3.471112 8.275160 4.867772 4.029113 2.617895 1.102529 8.303948 9.572845 9.613696 10.726911 10.749148 6.265849 7.252123 7.256220 5.938349 2.364680 1.791013 0.000000 3.107598 5.168743 5.599852 4.230845 2.175541 6.545629 2.889696 7.513363 4.892087 4.494474 3.273517 1.105699 7.318094 8.877419 8.537530 9.905005 9.757784 6.893958 6.950664 6.720527 5.964214 3.521576 1.773048 1.791104 0.000000 3.439231 2.342322 7.301826 3.628926 5.505047 2.772076 4.088093 2.167748 4.821596 6.055750 6.335453 6.396458 1.093401 3.432541 2.187318 3.922048 3.449574 7.526349 3.539272 3.537507 4.984906 7.412236 6.365971 7.436581 6.367142 0.000000 7.020444 4.141709 7.196795 5.151875 7.620073 2.720654 6.461498 2.185194 5.235514 6.596691 7.657539 9.005708 3.442656 1.098237 3.916825 2.174178 3.440560 6.548254 2.759547 2.761626 4.473692 8.670625 9.244951 9.786136 9.248546 4.340631 0.000000 5.630812 4.778514 9.716622 6.121496 7.990960 4.738994 6.580329 3.439389 7.230375 8.523596 8.851067 8.773664 2.174554 3.914437 1.095843 3.438129 2.178396 9.785316 5.401677 5.400230 7.221153 9.927543 8.645531 9.844308 8.647655 2.515677 5.012663 0.000000 8.313019 5.867167 9.624314 7.121908 9.562842 4.700894 8.259316 3.447020 7.501398 8.903999 9.829954 10.816575 3.924545 2.175499 3.438680 1.095862 2.181581 9.039895 4.916315 4.917089 6.865754 10.887887 10.933521 11.711998 10.937520 5.017877 2.498158 4.346923 0.000000 7.775162 6.115192 10.687273 7.507349 9.724546 5.454091 8.317082 3.934873 8.301225 9.700285 10.331284 10.731723 3.447996 3.442027 2.181570 2.181989 1.095774 10.412956 5.923292 5.922806 7.962573 11.424629 10.695849 11.747757 10.699257 4.357169 4.345162 2.513476 2.515441 0.000000 7.020882 5.000036 2.133544 4.224765 5.147982 4.710390 5.178574 6.129338 2.869070 2.782311 4.094462 6.534729 7.236635 6.575614 8.523923 7.970124 8.851254 1.107908 4.084177 4.466302 2.363122 4.517398 7.033687 6.652772 7.258303 7.222980 6.012619 9.398126 8.488595 9.919637 0.000000 8.036628 6.326394 2.046824 5.362565 5.726999 6.159548 6.095706 7.616023 3.951374 3.329109 4.424518 6.953317 8.702639 8.069446 10.017658 9.472164 10.366950 1.099709 5.708667 5.710355 3.658818 4.477609 7.627328 6.822856 7.627335 8.625989 7.468491 10.875201 9.966647 11.440462 1.803974 0.000000 7.020483 5.002035 2.133602 4.226041 5.147992 4.714343 5.178908 6.133833 2.870660 2.782730 4.094399 6.534538 7.239946 6.581636 8.527676 7.976094 8.856208 1.107901 4.470102 4.088969 2.365831 4.517025 7.258382 6.652414 7.033325 7.225014 6.019759 9.401203 8.495275 9.924666 1.812322 1.803929 0.000000 0.4141060 0.1955082 0.1331484 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= 204 204 204 204 205 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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= 9453 NPrTT= 47686 LenC2= 8260 LenP2D= 26572. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 4.02D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 204 204 204 204 205 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -743.144879707091 -743.234121183183 -0.089241476093 -743.395804165648 -0.161682982465 -743.402900369582 -0.007096203934 -743.422510360689 -0.019609991106 -743.423009003997 -0.000498643308 -743.423039937284 -0.000030933287 -743.423059072821 -0.000019135537 -743.423059571410 -0.000000498589 -743.423059756880 -0.000000185471 -743.423059771561 -0.000000014681 -743.423059772700 -0.000000001139 -743.423059772796 -0.000000000097 -743.423059772813 -0.000000000017 -743.423059773 14 7.316849428787e+02 -4.096341392635e+03 1.436290305814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048830. IVT= 154711 IEndB= 154711 NGot= 939524096 MDV= 689239225 LenX= 689239225 LenY= 689194263 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.17617703e-03 1.45525079e+00 -1.04532839e-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 35 8 8 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 1 0.012980737 -0.016569786 0.001168288 0.012863459 0.005201254 -0.000352491 -0.012372906 0.010224227 -0.000711615 -0.001966163 -0.010825282 0.000785474 -0.001780171 -0.003896795 0.000280206 -0.003731670 -0.011712360 0.000847421 -0.013684161 0.014506710 -0.001036851 -0.005041325 0.008870005 -0.000604884 -0.003254753 -0.001356838 0.000095133 -0.007731200 -0.009392205 0.000613189 0.006377788 0.000096745 -0.000001482 -0.006565627 -0.013931583 0.000998002 -0.007922695 -0.010615638 0.000749113 -0.000409107 0.002191928 -0.000115267 0.003328350 -0.007918239 0.000532903 0.007401448 0.008091602 -0.000578232 0.010360184 -0.002661294 0.000176783 -0.014087073 -0.001635977 0.000103944 0.000582940 0.004937083 -0.000313317 0.000597036 0.004897203 -0.000396886 0.004268137 0.007193682 -0.000522339 -0.003686866 0.000335750 -0.000028117 0.001217157 -0.001851250 0.001517496 -0.003193157 0.003380286 -0.000245893 0.001198716 -0.002060075 -0.001240675 0.001205339 0.002135177 -0.000161980 -0.002269237 0.006486978 -0.000459400 0.001285514 -0.004278284 0.000303926 0.003541686 0.003544769 -0.000245564 0.005201235 -0.001053407 0.000081050 0.005885804 0.005413139 0.005100326 0.003538262 0.007564811 -0.000541116 0.005862320 0.004687664 -0.005797143 0.016569786 0.005832214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.432623330299 -743.432676476440 -0.000053146141 -743.432665048490 0.000011427950 -743.432680545476 -0.000015496986 -743.432681003812 -0.000000458336 -743.432681019329 -0.000000015517 -743.432681025002 -0.000000005673 -743.432681025357 -0.000000000355 -743.432681025378 -0.000000000021 -743.432681025370 0.000000000008 -743.432681025 10 7.308468305137e+02 -4.061227106316e+03 1.419178107697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048830. IVT= 154711 IEndB= 154711 NGot= 939524096 MDV= 689239225 LenX= 689239225 LenY= 689194263 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= 22366 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802650 -18.799091 -9.980818 -9.972769 -9.969679 -9.958430 -9.948659 -9.929979 -9.921558 -9.915402 -9.909657 -9.908620 -9.905899 -9.905224 -9.902102 -9.901077 -9.893026 -0.983290 -0.975100 -0.797847 -0.779076 -0.744005 -0.718418 -0.699205 -0.681702 -0.673932 -0.645111 -0.627445 -0.617596 -0.558305 -0.542125 -0.535298 -0.520529 -0.489611 -0.470872 -0.456943 -0.445079 -0.433826 -0.427041 -0.419865 -0.409499 -0.392754 -0.392495 -0.379826 -0.378613 -0.376919 -0.372010 -0.348855 -0.347731 -0.334142 -0.326518 -0.321966 -0.310382 -0.310316 -0.304477 -0.295036 -0.285070 -0.271920 -0.245658 -0.242162 -0.226323 -0.220757 -0.213561 -0.185541 -0.041654 -0.039539 -0.037926 -0.033149 -0.028801 0.034893 0.041622 0.045305 0.054777 0.056234 0.081264 0.089358 0.091658 0.098975 0.100337 0.106006 0.127738 0.133335 0.135067 0.148733 0.151441 0.156194 0.159553 0.161521 0.166123 0.180170 0.180878 0.189835 0.197100 0.202835 0.206121 0.218103 0.225943 0.230342 0.244334 0.251169 0.253704 0.262128 0.263339 0.270489 0.276836 0.285255 0.285927 0.292956 0.306230 0.307943 0.310873 0.316722 0.335012 0.341020 0.352840 0.356189 0.356824 0.359619 0.369072 0.375889 0.378001 0.385111 0.390922 0.391277 0.405175 0.407318 0.416576 0.419851 0.424071 0.426697 0.429955 0.437190 0.447612 0.452886 0.470019 0.471818 0.474704 0.477267 0.493018 0.493947 0.513804 0.527380 0.542127 0.570898 0.595814 0.606658 0.615849 0.622057 0.630234 0.644229 0.667966 0.705021 0.716551 0.731120 0.751241 0.766400 0.782080 0.809848 0.834842 0.851401 0.877310 0.888692 0.909298 0.921321 0.935280 0.948700 0.970647 0.989081 1.018128 1.028478 1.038177 1.040159 1.060068 1.072154 1.075109 1.083561 1.084587 1.085447 1.116842 1.126451 1.151626 1.171617 1.186018 1.219933 1.270185 1.280059 1.301580 1.343516 1.368007 1.434886 1.489133 1.747779 1.838729 8.090229 22.270916 22.338142 22.505212 22.520880 22.533819 22.556510 22.577916 22.603081 22.641247 22.659278 22.681491 22.693817 22.695579 22.779115 22.798525 41.534651 41.578965 29.115617 29.116460 15.955960 15.956407 15.957782 15.958310 15.955314 15.956017 15.954692 15.953254 15.955005 15.956073 15.956095 15.955935 15.953458 15.954355 15.955616 2.519556 2.541586 1.440282 1.502890 0.973062 1.599526 1.514756 1.602712 1.614725 1.606826 1.503703 1.661669 1.513243 1.520154 1.641740 1.538422 1.455780 1.264358 1.324392 1.420255 1.110565 1.372130 1.155736 1.378188 1.435419 1.342239 1.308224 0.923729 1.352245 1.206566 1.143683 1.119354 1.411510 1.430796 1.121953 1.393417 1.568298 1.466909 1.820589 2.130004 1.231842 1.408141 0.841491 1.132346 1.177936 1.474402 1.639719 1.381334 1.454865 1.468664 1.505181 1.688953 1.848682 1.341288 0.700704 0.238782 1.107878 1.147388 1.254840 1.586197 1.880706 1.377076 1.183508 1.127970 1.178571 1.207647 1.364573 1.529124 1.451083 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-0.05027 0.26516 -0.35569 0.15977 -1.76753 -0.31761 -0.48241 -0.40293 0.70508 -0.43200 -0.46437 -0.26936 -0.15480 0.21920 0.01866 -0.06896 -0.07422 -0.06975 0.10054 -0.23149 0.18298 -0.03821 -0.07164 -0.16446 -0.04370 0.33223 -0.22199 0.00291 -0.00172 0.00108 -0.17947 -0.02444 0.00898 0.00095 0.00191 0.00449 0.01279 -0.00516 -0.00774 0.01810 -0.01205 -0.00327 0.01206 0.03440 -0.03289 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 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.21273 0.78690 1.25157 1.05605 1.35041 0.42449 0.28342 0.55613 0.03169 0.01839 0.02735 1.13231 0.85935 0.94342 0.91066 1.00423 1.12085 1.31019 0.22537 0.30894 0.46857 1.13233 0.85936 0.94551 0.90242 1.16283 0.95499 1.31158 0.37533 0.14021 0.47834 1.17441 0.81392 0.77332 0.27045 0.76849 0.94965 0.82428 -0.04080 -0.28399 0.17654 1.17442 0.81398 0.75989 0.36016 0.89711 0.91749 0.75930 -0.36397 -0.13345 0.19070 1.17437 0.81408 0.74253 0.67473 0.86754 0.76625 0.96823 0.09102 0.10302 0.17972 1.17439 0.81389 0.72281 0.84099 0.88666 0.78693 0.88621 0.16878 0.07010 0.29654 1.17438 0.81392 0.75408 0.42551 0.88300 0.92816 0.77621 -0.14375 -0.20201 0.22061 1.17420 0.81412 0.73658 0.55278 0.90278 0.91612 0.85521 0.07628 0.16217 0.32942 1.17446 0.81393 0.77467 0.31506 0.89344 0.82927 0.80681 -0.05525 -0.10659 0.19422 1.17429 0.81405 0.74402 0.56944 0.93600 0.89085 0.81769 0.23494 0.15983 0.25904 1.17418 0.81428 0.72218 0.74731 0.91662 0.88586 0.93209 0.23897 0.16395 0.23289 1.17438 0.81397 0.75155 0.58402 0.93332 0.92993 0.74902 0.06444 0.16016 0.23022 1.17437 0.81409 0.74902 0.54846 0.91845 0.92533 0.77384 0.04420 0.17270 0.25624 1.17442 0.81412 0.75576 0.52050 0.91621 0.93566 0.74990 -0.01406 0.12180 0.24841 1.17442 0.81415 0.75522 0.51863 0.92054 0.92752 0.75503 0.04749 0.07190 0.24502 1.17442 0.81417 0.75554 0.52842 0.93762 0.90867 0.75616 0.14362 -0.02445 0.24607 1.17435 0.81432 0.74825 0.68788 0.93547 0.73750 0.96239 0.20130 0.09024 0.18400 0.51155 0.26421 0.51156 0.26419 0.51571 0.21222 0.51136 0.22612 0.50603 0.24169 0.51232 0.25868 0.50605 0.24165 0.51071 0.20864 0.51632 0.26164 0.51589 0.25497 0.51629 0.25798 0.51587 0.25562 0.51173 0.26851 0.51266 0.23851 0.51172 0.26841 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 Br O O 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 H 0.000867 -0.283903 -0.262893 0.573741 0.624367 -0.381491 -0.647294 0.369879 -0.519651 0.359973 -0.600148 -0.828328 -0.391017 -0.376698 -0.222728 -0.229933 -0.240242 -0.535702 0.224238 0.224248 0.272076 0.262522 0.252281 0.229002 0.252304 0.280654 0.222037 0.229135 0.225726 0.228507 0.219758 0.248836 0.219875 0.00000 3.38242245e-02 1.46449054e+00 -1.04094329e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0860 3.7224 -0.2646 3.7327 -107.9824 -100.2516 -121.3140 0.6876 -0.0199 -1.1305 1.8670 9.5977 -11.4646 0.6876 -0.0199 -1.1305 86.0000 139.6856 -45.5643 -6.8954 16.0705 -12.1939 -1.7181 35.2540 -15.3941 0.5903 -6422.1932 -2430.3840 -181.1473 -120.2301 14.5569 -331.0308 86.1112 12.4423 100.2476 -1372.5591 -1295.9947 -475.8244 7.2558 9.9931 -83.3907 0 -743.432681 5.287E-9 2.091E-4 1.3880323,7.1356496,-8.5236819,0.5111841,-0.014766,-0.8404994 C01 [X(C15H15Br1O2)] 0.0338242 1.4644905 -0.1040943 @ 0.000141253 -0.000276486 0.000010153 0.000262628 0.000552668 -0.000045383 -0.000138480 0.000457511 -0.000031044 -0.000134284 -0.000203706 0.000039305 0.000263316 -0.000596471 0.000027537 -0.000258986 -0.000988474 0.000061620 -0.000272884 0.000450833 -0.000023180 0.000038911 0.000491704 -0.000039693 -0.000093398 0.000434533 -0.000037841 0.000574396 -0.000686653 0.000048112 -0.000243106 0.000377287 -0.000030642 -0.000252278 -0.000168000 0.000003965 0.000055500 -0.000152467 -0.000003715 0.000002731 -0.000043343 0.000017219 -0.000048888 -0.000008214 0.000002605 0.000002887 0.000000618 0.000004588 0.000004060 0.000005572 -0.000004135 -0.000130777 -0.000276744 0.000020781 0.000016185 0.000168039 0.000015194 0.000062073 0.000180736 -0.000044273 -0.000074983 -0.000032161 0.000015237 0.000092107 0.000001685 0.000000286 0.000007540 0.000070946 -0.000060541 0.000097946 -0.000006044 -0.000007099 0.000003381 0.000075323 0.000035706 0.000018065 -0.000002472 0.000003799 0.000018411 -0.000048224 0.000011071 -0.000014069 0.000026571 -0.000002080 -0.000022628 -0.000022456 0.000007657 -0.000031458 0.000019317 0.000002199 -0.000003100 0.000036741 -0.000072982 0.000064903 0.000104514 -0.000002726 -0.000006973 0.000057314 0.000078300 292.0632999999998 AuxInfo=1/0/N:12,18,17,15,16,13,14,11,9,6,5,8,10,4,7,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:33BrOOC3C3CC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;;s2;s1s4s5;s6;s4;s3s9;s5s10;s5;s8;s8;s13;s14;s15s16;s3;s6;s6;s9;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000142105 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H15BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.0632999999998 0 1 AuxInfo=1/0/N:12,18,17,15,16,13,14,11,9,6,5,8,10,4,7,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:33BrOOC3C3CC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;;s2;s1s4s5;s6;s4;s3s9;s5s10;s5;s8;s8;s13;s14;s15s16;s3;s6;s6;s9;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3295.inp" -scrdir="/scratch/" chk=000142105-Freq.chk nprocshared=4 mem=3GB #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 000142105 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 79 16 16 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 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 (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| 0.000905 0.000229 0.024766 0.007748 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.025684e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1167.7694600988 211 487 211 64 64 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 33 33 33 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 0 292.0632999999998 AuxInfo=1/0/N:12,18,17,15,16,13,14,11,9,6,5,8,10,4,7,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:33BrOOC3C3CC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;;s2;s1s4s5;s6;s4;s3s9;s5s10;s5;s8;s8;s13;s14;s15s16;s3;s6;s6;s9;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.012178 0.000000 6.166198 4.961439 0.000000 2.912203 1.396017 3.755791 0.000000 2.940111 3.712541 3.694227 2.472237 0.000000 4.462248 1.467559 5.233923 2.459707 4.930913 0.000000 1.957838 2.394639 4.208382 1.417590 1.418136 3.740923 0.000000 4.991886 2.428197 6.753718 3.738434 6.138143 1.519796 4.814660 0.000000 4.248127 2.479286 2.487145 1.418475 2.861089 2.878516 2.454129 4.377230 0.000000 4.766787 3.745681 1.402468 2.440860 2.458161 4.292388 2.809248 5.785164 1.414680 0.000000 4.250505 4.217706 2.378118 2.823946 1.413197 5.130980 2.429735 6.526454 2.457558 1.412698 0.000000 3.231525 4.957963 4.909711 3.869783 1.515293 6.289593 2.564850 7.369702 4.376248 3.840932 2.535092 0.000000 4.477208 2.747942 7.599165 4.139441 6.279179 2.567093 4.869516 1.414198 5.124065 6.464654 6.948085 7.299770 0.000000 6.410048 3.750784 7.534800 4.959417 7.414357 2.525921 6.143338 1.418178 5.340003 6.748699 7.654486 8.707918 2.445801 0.000000 5.593685 4.161878 8.991308 5.551519 7.638055 3.858618 6.221281 2.449924 6.525320 7.875783 8.353782 8.581136 1.414486 2.818605 0.000000 7.233162 4.882720 8.935994 6.186592 8.594186 3.832888 7.260695 2.456361 6.695715 8.109564 8.948526 9.805265 2.828696 1.411604 2.443507 0.000000 6.888718 5.051245 9.591737 6.438084 8.695914 4.358364 7.297946 2.839099 7.207345 8.608281 9.261017 9.752936 2.454810 2.448495 1.412997 1.415008 0.000000 7.036471 5.228339 1.463993 4.297117 4.911416 5.082447 5.120027 6.555407 2.879609 2.455332 3.721480 6.245645 7.614614 7.079151 8.940671 8.488749 9.332072 0.000000 5.001626 2.114593 4.954677 2.745597 5.116675 1.110862 4.070644 2.173598 2.817831 4.167545 5.134583 6.524540 3.292588 2.831744 4.492975 4.168523 4.849569 4.667714 0.000000 5.001843 2.114445 4.957441 2.747221 5.119947 1.110849 4.072762 2.173386 2.819808 4.170412 5.138139 6.528197 3.291378 2.832640 4.491890 4.168913 4.849152 4.668975 1.801431 0.000000 5.092831 2.745500 2.768549 2.181217 3.952803 2.544485 3.444352 4.048805 1.091715 2.186291 3.450022 5.467956 5.052078 4.766258 6.391710 6.168275 6.870177 2.564810 2.299295 2.299913 0.000000 5.121474 5.311350 2.555258 3.917318 2.181581 6.196289 3.430065 7.609988 3.436648 2.162023 1.093650 2.747294 8.040369 8.713723 9.444754 10.022619 10.353499 4.016541 6.150916 6.154864 4.338873 0.000000 3.109382 5.167753 5.599773 4.230291 2.175533 6.543739 2.889740 7.510792 4.891637 4.494327 3.273406 1.105743 7.315982 8.874070 8.534997 9.901385 9.754517 6.894068 6.715149 6.952339 5.963685 3.521481 0.000000 4.332128 5.847349 4.837592 4.639652 2.167440 7.097803 3.471111 8.275160 4.867771 4.029112 2.617895 1.102529 8.303948 9.572845 9.613695 10.726911 10.749147 6.265848 7.252122 7.256220 5.938349 2.364680 1.791012 0.000000 3.107598 5.168743 5.599852 4.230845 2.175541 6.545629 2.889696 7.513363 4.892087 4.494473 3.273517 1.105699 7.318095 8.877420 8.537530 9.905006 9.757784 6.893958 6.950664 6.720528 5.964214 3.521576 1.773048 1.791103 0.000000 3.439231 2.342322 7.301826 3.628926 5.505046 2.772076 4.088092 2.167747 4.821596 6.055749 6.335453 6.396458 1.093401 3.432541 2.187318 3.922048 3.449574 7.526348 3.539271 3.537506 4.984906 7.412236 6.365971 7.436581 6.367142 0.000000 7.020444 4.141709 7.196795 5.151876 7.620073 2.720654 6.461498 2.185195 5.235514 6.596692 7.657539 9.005708 3.442656 1.098237 3.916825 2.174178 3.440560 6.548254 2.759547 2.761625 4.473692 8.670625 9.244950 9.786136 9.248546 4.340630 0.000000 5.630813 4.778515 9.716623 6.121496 7.990959 4.738994 6.580328 3.439389 7.230375 8.523596 8.851068 8.773664 2.174554 3.914437 1.095843 3.438129 2.178395 9.785315 5.401677 5.400230 7.221153 9.927543 8.645531 9.844308 8.647655 2.515678 5.012663 0.000000 8.313019 5.867167 9.624314 7.121908 9.562841 4.700894 8.259315 3.447020 7.501398 8.903999 9.829954 10.816575 3.924545 2.175498 3.438680 1.095862 2.181581 9.039895 4.916315 4.917088 6.865753 10.887886 10.933520 11.711997 10.937520 5.017877 2.498158 4.346922 0.000000 7.775163 6.115192 10.687273 7.507350 9.724545 5.454092 8.317082 3.934873 8.301225 9.700285 10.331285 10.731723 3.447996 3.442027 2.181570 2.181989 1.095774 10.412955 5.923292 5.922806 7.962573 11.424629 10.695849 11.747757 10.699257 4.357169 4.345162 2.513476 2.515441 0.000000 7.020883 5.000036 2.133545 4.224765 5.147982 4.710389 5.178574 6.129338 2.869070 2.782312 4.094463 6.534729 7.236635 6.575614 8.523923 7.970124 8.851254 1.107908 4.084177 4.466302 2.363122 4.517398 7.033687 6.652772 7.258303 7.222979 6.012619 9.398126 8.488594 9.919637 0.000000 8.036628 6.326394 2.046824 5.362565 5.726999 6.159548 6.095706 7.616023 3.951374 3.329109 4.424517 6.953317 8.702639 8.069447 10.017658 9.472164 10.366950 1.099709 5.708668 5.710356 3.658818 4.477609 7.627327 6.822855 7.627335 8.625988 7.468491 10.875201 9.966648 11.440462 1.803975 0.000000 7.020483 5.002035 2.133602 4.226041 5.147993 4.714343 5.178908 6.133833 2.870660 2.782731 4.094400 6.534539 7.239946 6.581636 8.527676 7.976094 8.856208 1.107902 4.470102 4.088969 2.365831 4.517025 7.258382 6.652414 7.033325 7.225014 6.019759 9.401203 8.495274 9.924666 1.812323 1.803929 0.000000 C15H15BrO2 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 0 292.0632999999998 AuxInfo=1/0/N:12,18,17,15,16,13,14,11,9,6,5,8,10,4,7,1,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:33BrOOC3C3CC3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;;s2;s1s4s5;s6;s4;s3s9;s5s10;s5;s8;s8;s13;s14;s15s16;s3;s6;s6;s9;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4141059 0.1955082 0.1331484 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= 9453 NPrTT= 47686 LenC2= 8260 LenP2D= 26572. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 4.02D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -743.175856856656 -743.255302637841 -0.079445781185 -743.406153433249 -0.150850795408 -743.413183163988 -0.007029730738 -743.432039223293 -0.018856059306 -743.432639099141 -0.000599875848 -743.432666619407 -0.000027520266 -743.432687325711 -0.000020706305 -743.432687947211 -0.000000621500 -743.432688109871 -0.000000162659 -743.432688131142 -0.000000021271 -743.432688132555 -0.000000001413 -743.432688132658 -0.000000000103 -743.432688132651 0.000000000007 -743.432688133 14 7.308468030192e+02 -4.061227036403e+03 1.419178085153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=255049178. IVT= 155059 IEndB= 155059 NGot= 402653184 MDV= 152367965 LenX= 152367965 LenY= 152323003 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652639 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=254904036. 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= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 101 vectors produced by pass 0 Test12= 9.41D-15 1.00D-09 XBig12= 4.38D+02 9.58D+00. AX will form 101 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.41D-15 1.00D-09 XBig12= 1.17D+02 1.93D+00. 99 vectors produced by pass 2 Test12= 9.41D-15 1.00D-09 XBig12= 6.27D-01 1.38D-01. 99 vectors produced by pass 3 Test12= 9.41D-15 1.00D-09 XBig12= 3.15D-04 1.62D-03. 74 vectors produced by pass 4 Test12= 9.41D-15 1.00D-09 XBig12= 5.42D-08 2.28D-05. 11 vectors produced by pass 5 Test12= 9.41D-15 1.00D-09 XBig12= 3.50D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 9.41D-15 1.00D-09 XBig12= 1.10D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 485 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.159 12.325 228.746 -0.051 -0.018 83.515 415.212 34.960 438.722 -0.129 -0.094 127.899 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2048.600S Mon Oct 2 22:42:19 2017 -18.80264 -18.79909 -9.98082 -9.97277 -9.96968 -9.95843 -9.94866 -9.92997 -9.92157 -9.91541 -9.90967 -9.90864 -9.90591 -9.90524 -9.90210 -9.90110 -9.89302 -0.98329 -0.97510 -0.79784 -0.77909 -0.74398 -0.71842 -0.69920 -0.68170 -0.67394 -0.64511 -0.62744 -0.61759 -0.55831 -0.54213 -0.53530 -0.52053 -0.48961 -0.47088 -0.45695 -0.44508 -0.43382 -0.42704 -0.41986 -0.40951 -0.39276 -0.39249 -0.37982 -0.37860 -0.37692 -0.37202 -0.34885 -0.34773 -0.33414 -0.32651 -0.32198 -0.31038 -0.31032 -0.30448 -0.29504 -0.28507 -0.27191 -0.24565 -0.24210 -0.22633 -0.22076 -0.21356 -0.18554 -0.04166 -0.03953 -0.03793 -0.03315 -0.02880 0.03490 0.04160 0.04529 0.05471 0.05624 0.08126 0.08935 0.09165 0.09898 0.10032 0.10600 0.12773 0.13333 0.13507 0.14872 0.15144 0.15619 0.15955 0.16152 0.16613 0.18018 0.18089 0.18983 0.19709 0.20282 0.20612 0.21809 0.22593 0.23033 0.24433 0.25115 0.25370 0.26211 0.26333 0.27048 0.27682 0.28515 0.28593 0.29295 0.30620 0.30793 0.31088 0.31673 0.33501 0.34101 0.35282 0.35617 0.35682 0.35964 0.36907 0.37587 0.37797 0.38513 0.39090 0.39127 0.40502 0.40732 0.41658 0.41985 0.42406 0.42668 0.42997 0.43721 0.44763 0.45286 0.47002 0.47183 0.47471 0.47731 0.49312 0.49391 0.51388 0.52742 0.54214 0.57090 0.59582 0.60667 0.61585 0.62209 0.63023 0.64425 0.66801 0.70504 0.71658 0.73112 0.75124 0.76644 0.78206 0.80985 0.83482 0.85140 0.87731 0.88868 0.90929 0.92132 0.93528 0.94868 0.97064 0.98906 1.01812 1.02846 1.03817 1.04015 1.06006 1.07216 1.07511 1.08356 1.08458 1.08542 1.11680 1.12638 1.15162 1.17161 1.18602 1.21992 1.27016 1.28006 1.30156 1.34354 1.36800 1.43488 1.48914 1.74778 1.83873 8.09031 22.27092 22.33813 22.50522 22.52087 22.53382 22.55649 22.57792 22.60307 22.64125 22.65927 22.68148 22.69381 22.69558 22.77910 22.79853 41.53465 41.57897 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 Br O O 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 H 0.001121 -0.283952 -0.262913 0.574005 0.624436 -0.381357 -0.647726 0.369780 -0.519887 0.360089 -0.600134 -0.828373 -0.391011 -0.376680 -0.222755 -0.229943 -0.240194 -0.535618 0.224227 0.224230 0.272107 0.262519 0.252283 0.228989 0.252304 0.280604 0.222057 0.229165 0.225738 0.228497 0.219725 0.248833 0.219835 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O C C C C C C C C C C C C C C C 0.001121 -0.283952 -0.262913 0.574005 0.624436 0.067100 -0.647726 0.369780 -0.247781 0.360089 -0.337615 -0.094796 -0.110407 -0.154622 0.006410 -0.004205 -0.011697 0.152775 0.00000 -2.16338217e-01 1.45251510e+00 3.62187798e-04 2.46159116e+02 1.23251301e+01 2.28745687e+02 -5.14344961e-02 -1.77277419e-02 8.35148704e+01 -0.0005 -0.0001 0.0004 2.5859 4.2209 4.2940 17.6872 32.8766 48.2643 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 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 17.1035 32.7988 48.2643 60.4990 92.4975 104.5664 138.5298 154.7971 157.2404 183.7394 212.0785 214.7305 224.0191 253.8028 254.6774 290.0647 320.4085 352.6336 401.9030 439.9636 467.8007 519.9786 537.4494 541.2903 546.5263 613.4005 618.3821 620.6113 654.0439 702.7921 711.7146 741.4413 813.3021 815.0911 857.0413 866.4108 911.3486 914.4725 923.5886 981.2838 989.1757 991.0378 999.4776 1005.9217 1023.5858 1028.1366 1047.0260 1049.0879 1071.5221 1086.3821 1111.2748 1151.5575 1164.8877 1172.6960 1187.3544 1211.9749 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1.0922 1.0970 1.0900 0.0007 0.0029 0.0095 0.0092 0.0174 0.0253 0.0584 0.0994 0.0154 0.0467 0.0757 0.1241 0.0475 0.1689 0.1061 0.2997 0.3196 0.2958 0.2704 0.5495 0.3575 0.9148 0.8859 0.5510 0.9649 1.2280 1.3048 0.9580 1.7261 0.6775 0.6699 0.4486 0.7163 1.6332 0.5417 0.6932 3.6074 0.6443 3.2374 0.7766 3.6093 1.4063 0.7913 2.0775 1.0322 1.3590 2.9326 0.9979 1.8807 1.2221 0.9154 1.0743 1.5123 0.8526 0.9251 1.9493 0.9206 1.4078 1.9996 2.3751 2.1193 8.8847 4.2329 1.5165 3.4480 2.2571 2.3228 1.9586 1.3185 1.3302 1.4091 1.3535 1.8600 2.6096 8.4707 9.2656 11.8632 9.2986 5.3572 5.3177 5.4393 5.8220 6.0235 6.0606 6.2067 6.1907 6.3247 6.2644 6.3545 6.4582 6.4463 6.5168 6.4950 0.2064 0.0172 0.1344 0.8969 6.9315 3.2633 0.4184 0.4766 0.1478 4.5152 3.3269 4.5567 0.2226 0.2601 0.2102 2.6128 4.6528 0.6972 0.0126 1.5191 12.9303 1.6445 8.5914 0.0165 0.0984 7.3767 4.2845 4.5841 18.5610 31.1544 0.0193 79.3462 25.4484 0.7774 0.1787 40.5987 18.4546 2.4972 5.9698 0.0298 0.6776 26.8332 0.0504 71.1769 1.9729 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