Gaussian 09 GINC-KIMIK2068 CBGUSER 000040556 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.02109999999988 0 1 AuxInfo=1/0/N:10,7,13,11,12,8,9,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28BrOCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s3;s5;s4;s4;s7;s8;s9;s11s12;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32287.inp" -scrdir="/scratch/" chk=000040556.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040556 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 79 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 6 3 5 4 6 14 8 9 7 15 16 17 18 10 19 20 11 21 12 22 23 24 25 13 26 13 27 28 1.9536 1.4343 1.4165 1.4915 1.5321 1.0988 1.3949 1.3948 1.521 1.0977 1.0918 1.0937 1.0946 1.5181 1.0966 1.0966 1.3948 1.0869 1.395 1.0867 1.0947 1.0944 1.0946 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 4 6 3 3 8 2 2 2 7 7 15 1 1 1 3 3 17 5 5 5 10 10 19 4 4 11 4 4 12 7 7 7 23 23 24 8 8 13 9 9 13 11 11 12 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 5 4 6 14 6 14 14 8 9 9 7 15 16 15 16 16 3 17 18 17 18 18 10 19 20 19 20 20 11 21 21 12 22 22 23 24 25 24 25 25 13 26 26 13 27 27 12 28 28 111.0488 108.9381 109.1964 107.5232 112.0188 110.0184 109.0377 119.9901 120.0046 120.0052 108.8583 108.8069 115.0351 108.7869 107.7908 107.4134 110.6076 106.6357 105.2183 112.4475 111.9644 109.5878 111.8417 109.6718 109.5436 109.8675 109.75 105.9968 119.9999 121.8983 118.0707 119.9878 120.7076 119.3045 111.0153 110.2592 111.0604 108.0538 108.3181 108.024 120.0019 120.0215 119.975 120.0083 120.0013 119.9903 119.9969 120.0029 120.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 2 2 6 6 14 14 2 2 2 4 4 4 14 14 14 3 3 9 9 3 3 8 8 2 2 2 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 4 4 21 21 4 4 22 22 8 8 26 26 9 9 27 27 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 3 3 3 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 6 14 7 15 16 8 9 8 9 8 9 1 17 18 1 17 18 1 17 18 11 21 11 21 12 22 12 22 10 19 20 10 19 20 10 19 20 23 24 25 23 24 25 23 24 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 28 59.9996 -177.3734 -59.2005 179.9966 61.5829 -58.9469 30.935 -149.084 -89.9781 90.003 148.5677 -31.4513 61.5418 -179.3616 -55.4616 -177.6947 -58.5981 65.3019 -55.678 63.4186 -172.6814 179.9871 2.0556 0.0061 -177.9255 -179.9838 -0.0883 -0.0028 179.8927 -179.3896 -57.2413 58.7005 -60.9633 61.1849 177.1268 55.2133 177.3616 -66.6966 60.0858 179.8005 -60.4929 -61.9503 57.7645 177.4711 -178.1229 -58.4081 61.2985 -0.0069 -179.5418 178.0029 -1.532 0.0002 179.9428 -179.8967 0.0458 0.0044 -179.8807 179.5395 -0.3455 -0.001 179.884 -179.9436 -0.0585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 5778 NPrTT= 28506 LenC2= 5514 LenP2D= 18705. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 9.51D-04 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00362 0.00489 0.00558 0.01104 0.01458 0.01741 0.02151 0.02156 0.02157 0.02158 0.02159 0.02162 0.02175 0.02242 0.03718 0.04924 0.05075 0.05431 0.05547 0.05555 0.05593 0.05632 0.05690 0.06270 0.07802 0.08345 0.10995 0.12148 0.13580 0.15180 0.15857 0.15986 0.15993 0.16000 0.16000 0.16001 0.16037 0.16081 0.16304 0.16339 0.18036 0.19825 0.21933 0.21998 0.22056 0.22271 0.23322 0.23811 0.24910 0.25473 0.29698 0.30119 0.31238 0.33695 0.33888 0.34057 0.34130 0.34167 0.34277 0.34291 0.34327 0.34435 0.34843 0.35135 0.35181 0.35265 0.35273 0.35285 0.35820 0.37095 0.40635 0.42220 0.42658 0.46324 0.46518 0.46624 0.49060 RFO step: Lambda=-1.61472156D-08. 1 2 0.00155503 0.00000092 0.00000051 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 3.83477 2.76432 2.78549 2.90123 2.89690 2.10226 2.67902 2.67688 2.89413 2.10307 2.10063 2.07788 2.07975 2.91871 2.08994 2.09102 2.66873 2.07114 2.67096 2.07450 2.09071 2.08726 2.09091 2.67419 2.07091 2.67259 2.07070 2.07070 1.98116 1.96088 1.85980 1.92479 1.90352 1.90550 1.90833 2.09869 2.10189 2.08220 1.87398 1.90846 1.92252 1.93248 1.93619 1.89029 1.95700 1.83216 1.84067 1.95002 1.93866 1.93998 1.95443 1.89423 1.89795 1.92667 1.92367 1.86430 2.09946 2.07505 2.10847 2.10237 2.08970 2.09110 1.94248 1.93418 1.94460 1.87898 1.88111 1.87967 2.09784 2.09225 2.09310 2.09478 2.09327 2.09512 2.08972 2.09708 2.09637 1.30976 -2.88976 -0.82035 3.09691 0.99929 -1.07609 0.63095 -2.54131 -1.42700 1.68392 2.77197 -0.40029 1.22618 -3.00560 -0.82843 -2.93645 -0.88503 1.29214 -0.85399 1.19742 -2.90859 3.10934 -0.05441 -0.00194 3.11751 -3.10693 0.04116 0.00429 -3.13081 -3.12015 -0.98891 1.03300 -1.03787 1.09337 3.11529 1.06149 -3.09045 -1.06854 1.05326 -3.13953 -1.04686 -1.05934 1.03106 3.12373 -3.11468 -1.02428 1.06839 -0.00264 3.13748 -3.12166 0.01847 -0.00206 -3.13730 3.13303 -0.00221 0.00489 3.14103 -3.13524 0.00091 -0.00254 -3.13869 3.13269 -0.00346 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 -0.00001 -0.00001 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00002 -0.00016 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 0.00005 -0.00001 0.00001 -0.00005 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00011 -0.00007 0.00006 -0.00001 -0.00002 -0.00001 0.00006 -0.00006 0.00006 0.00000 0.00005 0.00008 0.00001 -0.00002 -0.00001 -0.00011 0.00005 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00001 0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00080 -0.00083 -0.00073 -0.00002 -0.00007 0.00000 0.00102 0.00097 0.00100 0.00095 0.00095 0.00091 0.00011 0.00012 0.00010 0.00005 0.00006 0.00003 0.00005 0.00006 0.00004 -0.00009 -0.00017 -0.00005 -0.00012 0.00009 0.00013 0.00004 0.00009 -0.00006 -0.00006 -0.00004 0.00006 0.00006 0.00008 -0.00009 -0.00009 -0.00008 0.00025 0.00027 0.00026 0.00028 0.00030 0.00029 0.00021 0.00022 0.00022 0.00001 0.00004 0.00009 0.00012 0.00000 -0.00002 -0.00004 -0.00006 0.00004 0.00007 0.00001 0.00004 -0.00004 -0.00007 -0.00002 -0.00006 0.00012 -0.00001 0.00001 0.00005 -0.00009 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00007 0.00002 0.00000 0.00003 -0.00002 -0.00005 0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00002 0.00004 0.00000 -0.00002 -0.00004 0.00002 -0.00004 0.00008 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00054 -0.00056 -0.00061 0.00027 0.00024 0.00023 0.00051 0.00059 0.00058 0.00066 0.00058 0.00066 -0.00030 -0.00026 -0.00028 -0.00030 -0.00026 -0.00028 -0.00028 -0.00023 -0.00025 0.00005 -0.00001 -0.00003 -0.00009 -0.00008 -0.00009 0.00000 0.00000 -0.00055 -0.00052 -0.00050 -0.00055 -0.00052 -0.00050 -0.00053 -0.00050 -0.00049 0.00000 0.00001 0.00001 -0.00007 -0.00006 -0.00006 -0.00004 -0.00003 -0.00003 0.00002 -0.00004 0.00008 0.00002 0.00003 0.00004 0.00004 0.00005 0.00001 -0.00004 0.00008 0.00002 -0.00004 0.00001 -0.00005 0.00000 -0.00001 -0.00003 -0.00015 0.00002 -0.00008 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00014 -0.00004 0.00000 0.00001 -0.00003 0.00002 0.00004 -0.00011 0.00010 0.00001 0.00007 0.00006 0.00000 0.00000 -0.00005 -0.00008 0.00006 0.00004 -0.00001 -0.00005 -0.00006 0.00003 -0.00005 0.00004 -0.00004 0.00003 0.00000 0.00002 0.00000 -0.00004 0.00003 -0.00002 -0.00004 0.00006 0.00002 0.00002 -0.00007 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00133 -0.00139 -0.00134 0.00025 0.00017 0.00023 0.00153 0.00157 0.00158 0.00161 0.00153 0.00157 -0.00019 -0.00014 -0.00018 -0.00026 -0.00020 -0.00025 -0.00022 -0.00017 -0.00021 -0.00004 -0.00018 -0.00008 -0.00021 0.00001 0.00005 0.00005 0.00008 -0.00060 -0.00057 -0.00055 -0.00049 -0.00046 -0.00043 -0.00062 -0.00059 -0.00056 0.00025 0.00028 0.00027 0.00021 0.00024 0.00023 0.00016 0.00019 0.00018 0.00003 0.00000 0.00017 0.00014 0.00003 0.00002 0.00000 -0.00001 0.00005 0.00003 0.00008 0.00006 -0.00008 -0.00006 -0.00007 -0.00005 3.83476 2.76429 2.78533 2.90126 2.89682 2.10226 2.67904 2.67686 2.89414 2.10310 2.10066 2.07786 2.07975 2.91869 2.08993 2.09102 2.66871 2.07115 2.67094 2.07449 2.09070 2.08726 2.09090 2.67417 2.07090 2.67259 2.07069 2.07070 1.98102 1.96084 1.85980 1.92480 1.90350 1.90553 1.90837 2.09858 2.10199 2.08221 1.87405 1.90852 1.92252 1.93248 1.93614 1.89021 1.95706 1.83220 1.84065 1.94997 1.93860 1.94000 1.95438 1.89427 1.89791 1.92669 1.92367 1.86432 2.09946 2.07501 2.10850 2.10234 2.08966 2.09116 1.94250 1.93420 1.94454 1.87899 1.88112 1.87968 2.09782 2.09225 2.09311 2.09479 2.09328 2.09510 2.08973 2.09708 2.09636 1.30843 -2.89115 -0.82169 3.09715 0.99946 -1.07586 0.63248 -2.53974 -1.42542 1.68554 2.77351 -0.39872 1.22598 -3.00573 -0.82861 -2.93670 -0.88523 1.29189 -0.85421 1.19726 -2.90881 3.10930 -0.05459 -0.00201 3.11729 -3.10692 0.04121 0.00433 -3.13073 -3.12076 -0.98948 1.03246 -1.03835 1.09292 3.11486 1.06087 -3.09105 -1.06910 1.05350 -3.13925 -1.04659 -1.05913 1.03130 3.12396 -3.11452 -1.02408 1.06857 -0.00261 3.13748 -3.12149 0.01860 -0.00203 -3.13728 3.13303 -0.00222 0.00494 3.14106 -3.13515 0.00097 -0.00262 -3.13875 3.13262 -0.00351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.005670 0.001555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.750009e-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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 6 3 5 4 6 14 8 9 7 15 16 17 18 10 19 20 11 21 12 22 23 24 25 13 26 13 27 28 2.0293 1.4628 1.474 1.5353 1.533 1.1125 1.4177 1.4165 1.5315 1.1129 1.1116 1.0996 1.1006 1.5445 1.1059 1.1065 1.4122 1.096 1.4134 1.0978 1.1064 1.1045 1.1065 1.4151 1.0959 1.4143 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 2 4 4 6 3 3 8 2 2 2 7 7 15 1 1 1 3 3 17 5 5 5 10 10 19 4 4 11 4 4 12 7 7 7 23 23 24 8 8 13 9 9 13 11 11 12 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 5 4 6 14 6 14 14 8 9 9 7 15 16 15 16 16 3 17 18 17 18 18 10 19 20 19 20 20 11 21 21 12 22 22 23 24 25 24 25 25 13 26 26 13 27 27 12 28 28 113.5123 112.3501 106.5588 110.2825 109.0639 109.1773 109.3394 120.2462 120.4294 119.3013 107.371 109.3468 110.1525 110.7229 110.9356 108.3059 112.1278 104.9752 105.4625 111.7281 111.0768 111.1525 111.9809 108.5313 108.7446 110.3898 110.2181 106.8167 120.2899 118.8915 120.8062 120.4567 119.7309 119.8113 111.296 110.8203 111.4176 107.6579 107.7796 107.697 120.1972 119.877 119.9258 120.0219 119.9353 120.0417 119.7321 120.1538 120.1133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 3 3 3 2 2 6 6 14 14 2 2 2 4 4 4 14 14 14 3 3 9 9 3 3 8 8 2 2 2 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 4 4 21 21 4 4 22 22 8 8 26 26 9 9 27 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 3 3 3 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.02109999999988 AuxInfo=1/0/N:10,7,13,11,12,8,9,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28BrOCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s3;s5;s4;s4;s7;s8;s9;s11s12;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.171893 0.000000 2.875893 1.434261 0.000000 4.246258 2.381243 1.491525 0.000000 4.419371 1.416529 2.350120 2.786348 0.000000 1.953613 2.418550 1.532070 2.507054 3.694523 0.000000 5.200525 2.390139 3.686336 4.169343 1.520988 4.804033 0.000000 5.075003 2.744725 2.500099 1.394946 2.994226 3.333296 4.035949 0.000000 5.040170 3.627343 2.500179 1.394826 3.824936 3.333622 5.291386 2.416077 0.000000 6.585274 3.745716 4.866227 5.114076 2.517177 6.148051 1.518110 4.926761 6.026726 0.000000 6.391688 4.108999 3.781865 2.416004 4.127096 4.556801 5.080269 1.394816 2.789876 5.706039 0.000000 6.364136 4.744268 3.781951 2.415889 4.764222 4.557065 6.125275 2.789639 1.394975 6.678873 2.415905 0.000000 6.944599 4.936760 4.281264 2.789739 4.888728 5.058927 6.035294 2.415921 2.416176 6.536568 1.394823 1.394868 0.000000 2.987881 2.052707 1.098839 2.134054 2.568581 2.157074 3.966302 3.351608 2.641482 4.971616 4.509471 4.010017 4.770674 0.000000 4.477638 2.052784 2.602161 3.194488 1.097658 3.988438 2.143268 3.754336 3.936865 2.755758 4.824808 4.968228 5.345423 2.331203 0.000000 5.190480 2.123082 2.670944 2.477207 1.091788 4.103215 2.126069 2.422203 3.383221 2.692258 3.302510 4.060235 4.026937 2.978142 1.764692 0.000000 2.497242 3.384871 2.196153 2.787776 4.531418 1.093711 5.768431 3.770800 3.170558 7.036921 4.790331 4.333720 5.022812 2.547255 4.705370 4.806827 0.000000 2.477405 2.670037 2.190894 2.832478 4.016909 1.094637 4.924480 3.207023 3.839844 6.339594 4.389651 4.871162 5.098122 3.080760 4.557306 4.354212 1.788064 0.000000 4.850102 2.622652 3.968798 4.776157 2.153806 4.880699 1.096600 4.815049 5.917221 2.153767 5.979893 6.898422 6.925428 4.144246 2.479047 3.039176 5.892296 5.040965 0.000000 5.447778 2.632088 3.974548 4.306444 2.152210 4.915387 1.096649 3.848832 5.551505 2.152312 4.832695 6.273764 5.968977 4.510973 3.052341 2.496696 5.918552 4.790129 1.751570 0.000000 4.947473 2.475969 2.740059 2.174733 2.847102 3.418406 3.541857 1.086875 3.413196 4.576458 2.133902 3.875709 3.387266 3.718868 3.814585 2.481898 4.092376 3.049769 4.274290 3.112608 0.000000 4.870062 4.001770 2.719209 2.162077 4.242193 3.411975 5.760609 3.405591 1.086715 6.489649 3.876531 2.147292 3.396208 2.460213 4.095105 3.991661 3.049020 4.156284 6.251523 6.169392 4.322399 0.000000 6.679128 4.072652 5.035729 5.378588 2.780618 6.376483 2.166788 5.444797 6.125869 1.094698 6.241662 6.843925 6.896077 4.898025 2.567162 3.046484 7.196920 6.739985 2.516041 3.069534 5.256559 6.426201 0.000000 7.248999 4.541708 5.780080 6.086863 3.465869 6.958390 2.157062 5.790038 7.067762 1.094387 6.549929 7.702608 7.470280 5.936334 3.750693 3.700830 7.906622 7.059385 2.477869 2.480183 5.299931 7.553225 1.771610 0.000000 7.132231 4.081643 5.045014 4.966822 2.784462 6.406599 2.167289 4.605794 5.776416 1.094615 5.143342 6.213475 5.928870 5.221628 3.137328 2.505631 7.222766 6.554083 3.070722 2.510735 4.354830 6.353228 1.774756 1.771209 0.000000 7.145683 4.749460 4.652789 3.400372 4.712873 5.358363 5.404715 2.154291 3.875944 5.947273 1.086087 3.399964 2.153803 5.454815 5.527929 3.865279 5.669929 5.021249 6.348502 4.969444 2.449855 4.962588 6.618170 6.666342 5.295198 0.000000 7.102924 5.705204 4.652774 3.400131 5.679607 5.360376 7.071025 3.875703 2.154201 7.532706 3.400050 1.086064 2.153988 4.709419 5.746353 4.983293 4.976316 5.759183 7.829706 7.289061 4.961696 2.469933 7.599484 8.578778 7.042490 4.296734 0.000000 8.011603 5.988583 5.367225 3.875701 5.864952 6.108355 6.932285 3.400041 3.400262 7.307748 2.153998 2.154009 1.085963 5.835823 6.320015 4.935296 6.018739 6.098095 7.872167 6.818822 4.278773 4.291042 7.683347 8.205665 6.592215 2.480491 2.480726 0.000000 0.6322219 0.3513606 0.2439910 -9.91132 -9.91093 -9.90982 -9.90946 -9.90735 -9.88392 -9.87918 -0.96428 -0.79803 -0.76455 -0.72112 -0.70286 -0.68944 -0.65568 -0.60551 -0.57545 -0.56029 -0.53059 -0.52633 -0.48221 -0.46295 -0.43074 -0.42255 -0.41393 -0.40681 -0.39605 -0.38474 -0.38146 -0.36450 -0.36083 -0.33943 -0.33122 -0.31777 -0.31634 -0.31027 -0.30111 -0.28584 -0.26623 -0.24041 -0.23778 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76329 -9.96304 -9.94678 -9.92878 -9.91722 -9.91132 -9.91093 -9.90982 -9.90946 -9.90735 -9.88392 -9.87918 -0.96428 -0.79803 -0.76455 -0.72112 -0.70286 -0.68944 -0.65568 -0.60551 -0.57545 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1.21148 0.76842 1.05753 1.25696 1.35147 0.26442 0.44884 0.54585 0.02416 0.03437 0.02583 1.13229 0.85941 0.93827 0.91876 1.17341 1.04125 1.23597 0.34604 0.19406 0.39672 1.17435 0.81391 0.74098 0.58090 0.81491 0.85176 0.92630 0.06825 -0.03816 0.14357 1.17432 0.81389 0.75705 0.36429 0.89722 0.83838 0.88867 -0.09336 0.07450 -0.13836 1.17431 0.81414 0.74589 0.58901 0.95036 0.78365 0.89732 0.11434 0.02177 0.13913 1.17439 0.81403 0.72494 0.84690 0.80545 0.85906 0.95909 0.16186 0.16358 0.28779 1.17423 0.81424 0.72693 0.59492 0.89773 0.87961 0.90888 0.15579 0.08400 0.17353 1.17433 0.81398 0.75133 0.53077 0.92089 0.83069 0.88780 0.13247 0.15677 0.18478 1.17434 0.81402 0.75080 0.54464 0.90528 0.84164 0.89166 0.09291 0.22388 0.21033 1.17420 0.81438 0.72590 0.66891 0.92565 0.88591 0.91576 0.22660 0.14865 0.20080 1.17438 0.81410 0.75525 0.51577 0.89856 0.83777 0.89005 -0.00259 0.20492 0.14964 1.17438 0.81411 0.75626 0.50840 0.91101 0.82813 0.88637 0.11666 0.11545 0.11286 1.17438 0.81413 0.75598 0.52528 0.91575 0.83492 0.87409 0.13930 0.16965 0.04267 0.51926 0.25008 0.52212 0.29298 0.52193 0.26443 0.51270 0.19111 0.51047 0.18713 0.51655 0.25962 0.51688 0.27301 0.51699 0.19900 0.52040 0.23500 0.51500 0.27440 0.51505 0.25802 0.51529 0.27472 0.52058 0.24363 0.52039 0.24609 0.52026 0.24348 -2.6561 2.1682 0.7044 3.5004 -87.5813 -92.5852 -84.5791 6.1034 0.4124 -3.5483 0.6672 -4.3366 3.6694 6.1034 0.4124 -3.5483 -97.4089 107.7453 -1.7324 -44.5557 53.4720 11.3942 -30.2433 28.5928 -5.1213 3.7992 -2346.5323 -2357.3395 -331.6445 116.0143 -23.5208 199.9872 -27.4864 -1.0805 -21.9581 -780.1315 -458.6767 -426.7911 -31.3152 10.7155 53.4627 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 0 228.02109999999988 AuxInfo=1/0/N:10,7,13,11,12,8,9,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28BrOCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s3;s5;s4;s4;s7;s8;s9;s11s12;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.329551 0.000000 2.968415 1.462815 0.000000 4.337466 2.490960 1.535267 0.000000 4.481099 1.474015 2.456211 3.129537 0.000000 2.029274 2.401672 1.532973 2.498896 3.744582 0.000000 5.239635 2.422024 3.765295 4.473664 1.531508 4.794087 0.000000 5.191267 2.919938 2.561161 1.417676 3.538722 3.263976 4.560714 0.000000 5.108749 3.733600 2.562534 1.416543 4.116869 3.401768 5.575675 2.445820 0.000000 6.577280 3.815771 4.999714 5.548205 2.549862 6.187810 1.544516 5.647440 6.449916 0.000000 6.496262 4.301732 3.861110 2.454345 4.726185 4.505825 5.707337 1.412231 2.823277 6.613761 0.000000 6.431489 4.893243 3.864198 2.456431 5.176465 4.607711 6.550029 2.826859 1.413409 7.314329 2.447014 0.000000 7.032458 5.124326 4.373895 2.839047 5.433859 5.061882 6.609617 2.450986 2.449118 7.390281 1.415119 1.414276 0.000000 3.024740 2.122649 1.112467 2.171800 2.632226 2.171890 4.047121 3.441070 2.662095 5.075913 4.610200 4.064150 4.861573 0.000000 4.394413 2.120888 2.695372 3.549508 1.112899 3.985942 2.188668 4.288654 4.264064 2.808384 5.447606 5.431343 5.940529 2.391795 0.000000 5.274711 2.130114 2.741438 2.828835 1.111603 4.180372 2.190387 3.067451 3.667265 2.821932 4.029510 4.506516 4.661917 2.966366 1.803144 0.000000 2.545613 3.376757 2.192505 2.689344 4.614472 1.099565 5.790516 3.558859 3.181071 7.126325 4.572779 4.285716 4.877004 2.586874 4.763380 4.902885 0.000000 2.553434 2.564342 2.185104 2.871638 4.025002 1.100558 4.828379 3.146689 3.987642 6.316295 4.374205 5.014338 5.175134 3.087243 4.512676 4.441416 1.814836 0.000000 4.778719 2.617981 3.987580 4.992988 2.155289 4.751425 1.105948 5.197482 6.136445 2.190642 6.457095 7.237242 7.378613 4.215757 2.522658 3.090517 5.805695 4.774559 0.000000 5.605824 2.642451 4.033192 4.529499 2.158485 4.932830 1.106521 4.276273 5.753079 2.188879 5.345543 6.589887 6.418717 4.571569 3.092649 2.519204 5.937579 4.731173 1.776401 0.000000 5.058971 2.597058 2.745838 2.170815 3.334951 3.291066 4.041922 1.095999 3.433505 5.249373 2.186545 3.922641 3.448945 3.770088 4.263909 3.054165 3.842347 2.881721 4.612867 3.561744 0.000000 4.918752 4.058395 2.763876 2.180387 4.373949 3.538710 5.897550 3.441205 1.097776 6.709005 3.921023 2.178437 3.442536 2.426156 4.240987 4.078284 3.205916 4.358589 6.353561 6.255623 4.338977 0.000000 6.572943 4.157478 5.181341 5.854836 2.824739 6.396218 2.202444 6.195847 6.608099 1.106355 7.195807 7.557037 7.824224 5.018901 2.628324 3.199684 7.287476 6.691546 2.554947 3.115064 5.926923 6.689410 0.000000 7.249775 4.613510 5.909672 6.497175 3.509559 6.981512 2.195050 6.473193 7.475661 1.104531 7.427541 8.319088 8.300509 6.055342 3.820923 3.830737 7.974168 6.998686 2.536565 2.531780 5.944461 7.771810 1.784756 0.000000 7.198496 4.170700 5.212669 5.457314 2.823763 6.529938 2.204057 5.437174 6.245044 1.106460 6.206641 6.928903 6.914588 5.318164 3.178134 2.642760 7.389866 6.658511 3.117353 2.557830 5.143653 6.589114 1.787699 1.785286 0.000000 7.262720 4.955021 4.736285 3.445826 5.356310 5.290553 6.115684 2.176513 3.919144 6.986354 1.095876 3.440321 2.179637 5.571017 6.196550 4.645538 5.422816 4.968796 6.892997 5.574349 2.519505 5.016879 7.691677 7.688896 6.524754 0.000000 7.158364 5.847592 4.739273 3.447424 6.048507 5.443377 7.464474 3.922608 2.178110 8.130367 3.441131 1.095765 2.180033 4.754334 6.168632 5.365701 4.988549 5.946340 8.152115 7.578171 5.018336 2.505977 8.281559 9.165929 7.706406 4.347249 0.000000 8.099382 6.189256 5.469630 3.934813 6.437861 6.117082 7.558033 3.443956 3.442590 8.252852 2.181997 2.180804 1.095767 5.936988 6.953466 5.597782 5.873130 6.184918 8.374746 7.313214 4.356288 4.347829 8.712638 9.137285 7.685251 2.512258 2.512611 0.000000 0.5468812 0.3464418 0.2309144 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= 160 160 160 160 160 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5778 NPrTT= 28506 LenC2= 5463 LenP2D= 18365. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 1.05D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 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= 160 160 160 160 160 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -515.826413866586 -515.905606077369 -0.079192210783 -516.059720051201 -0.154113973831 -516.060581980490 -0.000861929289 -516.064586337991 -0.004004357502 -516.064718132034 -0.000131794043 -516.064732902284 -0.000014770250 -516.064735046208 -0.000002143924 -516.064735124580 -0.000000078372 -516.064735136039 -0.000000011459 -516.064735136896 -0.000000000857 -516.064735137167 -0.000000000271 -516.064735137176 -0.000000000010 -516.064735137 13 5.053778322143e+02 -2.718323708760e+03 9.353145737170e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87264345. IVT= 98301 IEndB= 98301 NGot= 402653184 MDV= 317514523 LenX= 317514523 LenY= 317488161 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.04500614e+00 8.53053083e-01 2.77149717e-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 35 8 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 0.018686452 -0.014461866 0.004291499 0.007882714 -0.014074395 -0.023628139 0.003506752 -0.011639263 0.000206310 -0.005578176 -0.008835752 0.002103851 0.024706836 0.021175371 0.010467450 -0.007570569 0.010203897 -0.004482932 0.003734691 -0.005466153 -0.004499938 -0.003956411 0.003611437 -0.015913480 -0.003538891 -0.003089929 0.006659932 0.001603697 0.004019734 0.000981050 -0.001122202 0.004941244 -0.007469514 -0.009059347 -0.001589415 0.007719624 -0.011978630 0.007103042 -0.000656009 -0.001981796 -0.004563281 0.010340803 0.000849478 -0.000120965 0.012372022 -0.011884092 0.002071393 -0.001891220 -0.003943124 0.000202593 0.003187515 -0.002075044 0.003620302 -0.003884438 0.004481539 -0.004821554 0.000630525 -0.002624997 -0.000132627 -0.006838362 0.007908651 -0.001737106 -0.000208313 0.002638426 -0.004244430 0.005479942 0.001446515 0.000727657 0.007433214 0.004806665 0.004509203 -0.001563131 -0.005571724 0.005457267 0.000351216 -0.000538558 0.004047851 -0.005143312 -0.004983178 -0.000543981 0.004425653 -0.005845677 0.003629726 -0.000471818 0.024706836 0.007614002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.080603592446 -516.080627515341 -0.000023922895 -516.080627428964 0.000000086377 -516.080627622428 -0.000000193464 -516.080627646672 -0.000000024245 -516.080627648916 -0.000000002244 -516.080627648964 -0.000000000048 -516.080627648971 -0.000000000007 -516.080627648955 0.000000000017 -516.080627649 9 5.045055313443e+02 -2.673584132585e+03 9.135283764554e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=87264345. IVT= 98301 IEndB= 98301 NGot= 402653184 MDV= 317514523 LenX= 317514523 LenY= 317488161 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= 13041 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.764955 -9.969261 -9.950791 -9.939331 -9.924739 -9.917351 -9.917009 -9.916215 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21299 0.76768 1.08970 1.23289 1.33069 0.31799 0.44854 0.54345 0.02467 0.03505 0.02823 1.13239 0.85935 0.94279 0.93140 1.16041 1.07132 1.17850 0.35124 0.25075 0.39265 1.17443 0.81394 0.73949 0.60686 0.80626 0.82983 0.92042 0.05730 -0.02216 0.16673 1.17441 0.81396 0.75586 0.40234 0.88352 0.80632 0.89208 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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 Br O 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 -0.031882 -0.270796 -0.093096 0.422984 -0.216738 -0.728600 -0.390279 -0.366390 -0.424572 -0.681020 -0.226567 -0.215321 -0.238415 0.221892 0.187440 0.198108 0.291704 0.294585 0.223063 0.210346 0.264415 0.235643 0.209971 0.225013 0.209141 0.228982 0.228924 0.231464 0.00000 -9.75426714e-01 9.62291000e-01 2.91300495e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4793 2.4459 0.7404 3.5605 -85.6017 -94.6125 -83.8047 6.3798 1.0371 -2.6331 2.4046 -6.6062 4.2016 6.3798 1.0371 -2.6331 -91.4338 109.6503 -5.1796 -35.3825 55.4060 8.6629 -28.6368 28.1251 -5.6427 5.1776 -2733.3936 -2238.0333 -368.2932 43.6669 -67.3164 135.5380 -9.9322 -51.4745 -14.6097 -846.2538 -529.8208 -417.2244 -35.4443 -7.1073 24.0450 0 -516.0806276 3.178E-9 9.154E-6 1.7877707,-4.9115648,3.1237941,4.7432622,0.7710373,-1.9576646 C01 [X(C11H15Br1O1)] -0.9754267 0.962291 0.2913005 @ 0.000004195 -0.000003933 -0.000001163 -0.000003443 -0.000019331 0.000012408 0.000041737 -0.000001407 -0.000019942 -0.000031641 0.000008138 0.000020954 -0.000008784 -0.000001034 -0.000011882 -0.000025957 0.000014997 0.000006071 0.000000351 -0.000002539 -0.000006260 -0.000009573 -0.000000918 -0.000012701 -0.000005664 0.000006777 0.000005614 -0.000000820 0.000000853 -0.000004089 -0.000005586 -0.000001368 0.000010513 0.000010820 0.000000891 0.000002447 0.000009225 0.000002037 0.000000473 -0.000000281 -0.000003710 -0.000003313 0.000002069 -0.000005599 -0.000007193 0.000001952 0.000001472 0.000003405 0.000005382 0.000006219 0.000002176 0.000002056 0.000002400 0.000003373 0.000000263 0.000004993 -0.000002889 -0.000001660 -0.000005771 -0.000001660 0.000004147 -0.000000607 0.000009046 0.000006220 0.000004469 -0.000000853 0.000003000 0.000000535 -0.000008972 -0.000000173 -0.000004989 -0.000004844 0.000002535 -0.000007699 -0.000007746 -0.000002545 -0.000000360 0.000006101 0.000001662 0.000006570 0.000003347 0.000000511 -0.000001089 0.000007577 228.02109999999988 AuxInfo=1/0/N:10,7,13,11,12,8,9,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28BrOCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s3;s5;s4;s4;s7;s8;s9;s11s12;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000040556 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H15BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.02109999999988 0 1 AuxInfo=1/0/N:10,7,13,11,12,8,9,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28BrOCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s3;s5;s4;s4;s7;s8;s9;s11s12;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24575.inp" -scrdir="/scratch/" chk=000040556-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 000040556 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 79 16 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 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 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 (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| 0.000155 0.000048 0.047142 0.014814 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.781867e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 739.4696060308 161 367 161 48 48 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 28 28 28 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 0 228.02109999999988 AuxInfo=1/0/N:10,7,13,11,12,8,9,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28BrOCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s3;s5;s4;s4;s7;s8;s9;s11s12;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.329552 0.000000 2.968415 1.462815 0.000000 4.337466 2.490960 1.535267 0.000000 4.481099 1.474015 2.456211 3.129537 0.000000 2.029274 2.401673 1.532973 2.498895 3.744582 0.000000 5.239635 2.422023 3.765295 4.473664 1.531507 4.794086 0.000000 5.191267 2.919938 2.561161 1.417676 3.538722 3.263976 4.560714 0.000000 5.108749 3.733601 2.562534 1.416543 4.116868 3.401769 5.575675 2.445820 0.000000 6.577281 3.815770 4.999714 5.548205 2.549862 6.187809 1.544516 5.647440 6.449916 0.000000 6.496262 4.301733 3.861109 2.454345 4.726185 4.505825 5.707337 1.412230 2.823277 6.613760 0.000000 6.431489 4.893243 3.864198 2.456431 5.176465 4.607711 6.550029 2.826858 1.413409 7.314329 2.447013 0.000000 7.032458 5.124326 4.373895 2.839048 5.433858 5.061882 6.609617 2.450985 2.449119 7.390281 1.415118 1.414276 0.000000 3.024740 2.122649 1.112467 2.171800 2.632227 2.171891 4.047121 3.441070 2.662095 5.075913 4.610200 4.064150 4.861573 0.000000 4.394413 2.120887 2.695371 3.549507 1.112899 3.985942 2.188668 4.288653 4.264063 2.808384 5.447605 5.431342 5.940529 2.391795 0.000000 5.274711 2.130115 2.741439 2.828836 1.111603 4.180373 2.190387 3.067451 3.667266 2.821931 4.029511 4.506517 4.661917 2.966366 1.803144 0.000000 2.545612 3.376757 2.192504 2.689343 4.614472 1.099565 5.790516 3.558859 3.181071 7.126325 4.572779 4.285715 4.877005 2.586874 4.763379 4.902886 0.000000 2.553434 2.564343 2.185104 2.871637 4.025002 1.100558 4.828379 3.146689 3.987642 6.316295 4.374205 5.014338 5.175134 3.087243 4.512675 4.441417 1.814835 0.000000 4.778719 2.617981 3.987580 4.992987 2.155289 4.751424 1.105948 5.197482 6.136445 2.190642 6.457095 7.237242 7.378612 4.215757 2.522657 3.090516 5.805695 4.774559 0.000000 5.605825 2.642450 4.033192 4.529498 2.158485 4.932830 1.106522 4.276273 5.753079 2.188879 5.345542 6.589886 6.418716 4.571569 3.092649 2.519204 5.937579 4.731174 1.776401 0.000000 5.058971 2.597058 2.745838 2.170815 3.334950 3.291065 4.041921 1.095999 3.433506 5.249373 2.186545 3.922640 3.448944 3.770088 4.263909 3.054166 3.842347 2.881721 4.612867 3.561744 0.000000 4.918752 4.058396 2.763877 2.180388 4.373949 3.538711 5.897550 3.441205 1.097776 6.709006 3.921023 2.178436 3.442536 2.426157 4.240986 4.078285 3.205917 4.358589 6.353561 6.255623 4.338977 0.000000 6.572943 4.157477 5.181341 5.854836 2.824739 6.396218 2.202444 6.195847 6.608099 1.106355 7.195807 7.557036 7.824223 5.018902 2.628325 3.199684 7.287476 6.691547 2.554946 3.115064 5.926923 6.689410 0.000000 7.249776 4.613510 5.909673 6.497175 3.509560 6.981513 2.195051 6.473194 7.475661 1.104531 7.427541 8.319088 8.300509 6.055342 3.820924 3.830737 7.974168 6.998686 2.536565 2.531780 5.944462 7.771811 1.784756 0.000000 7.198497 4.170700 5.212669 5.457315 2.823763 6.529939 2.204057 5.437175 6.245044 1.106459 6.206641 6.928904 6.914588 5.318165 3.178135 2.642760 7.389867 6.658512 3.117353 2.557830 5.143654 6.589115 1.787699 1.785286 0.000000 7.262720 4.955022 4.736285 3.445827 5.356310 5.290553 6.115685 2.176514 3.919145 6.986354 1.095876 3.440321 2.179637 5.571018 6.196550 4.645539 5.422816 4.968796 6.892997 5.574349 2.519506 5.016879 7.691677 7.688896 6.524755 0.000000 7.158364 5.847593 4.739273 3.447425 6.048507 5.443377 7.464474 3.922608 2.178110 8.130367 3.441131 1.095766 2.180034 4.754334 6.168632 5.365702 4.988550 5.946340 8.152115 7.578171 5.018336 2.505977 8.281559 9.165930 7.706407 4.347249 0.000000 8.099381 6.189256 5.469630 3.934814 6.437861 6.117082 7.558033 3.443956 3.442590 8.252852 2.181997 2.180804 1.095767 5.936988 6.953466 5.597783 5.873130 6.184918 8.374746 7.313213 4.356288 4.347829 8.712639 9.137286 7.685252 2.512257 2.512611 0.000000 C11H15BrO 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 0 228.02109999999988 AuxInfo=1/0/N:10,7,13,11,12,8,9,5,6,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:28BrOCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s3;s5;s4;s4;s7;s8;s9;s11s12;s3;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5468812 0.3464418 0.2309144 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= 5778 NPrTT= 28506 LenC2= 5463 LenP2D= 18365. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 161 RedAO= T EigKep= 1.05D-03 NBF= 161 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 161 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= 160 160 160 160 160 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -515.862223525895 -515.930821105225 -0.068597579329 -516.073907455233 -0.143086350008 -516.075495645330 -0.001588190097 -516.080441681157 -0.004946035827 -516.080625981900 -0.000184300744 -516.080640728328 -0.000014746428 -516.080643309809 -0.000002581481 -516.080643449270 -0.000000139461 -516.080643465188 -0.000000015918 -516.080643466583 -0.000000001395 -516.080643467020 -0.000000000437 -516.080643467022 -0.000000000002 -516.080643467031 -0.000000000009 -516.080643467 14 5.045054493968e+02 -2.673583806553e+03 9.135281076581e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=87264613. IVT= 98569 IEndB= 98569 NGot= 402653184 MDV= 317514255 LenX= 317514255 LenY= 317487893 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652739 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=87174406. 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= 13041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 86 vectors produced by pass 0 Test12= 6.23D-15 1.15D-09 XBig12= 2.85D+02 8.61D+00. AX will form 86 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.23D-15 1.15D-09 XBig12= 4.57D+01 1.27D+00. 84 vectors produced by pass 2 Test12= 6.23D-15 1.15D-09 XBig12= 2.04D-01 6.55D-02. 84 vectors produced by pass 3 Test12= 6.23D-15 1.15D-09 XBig12= 4.03D-05 7.16D-04. 44 vectors produced by pass 4 Test12= 6.23D-15 1.15D-09 XBig12= 1.04D-08 9.70D-06. 3 vectors produced by pass 5 Test12= 6.23D-15 1.15D-09 XBig12= 5.83D-13 7.88D-08. 1 vectors produced by pass 6 Test12= 6.23D-15 1.15D-09 XBig12= 3.39D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 386 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.755 9.901 114.417 6.687 -12.235 110.300 306.840 19.881 159.757 17.596 -38.279 215.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1215.500S Sun May 7 03:14:01 2017 -18.76496 -9.96926 -9.95079 -9.93934 -9.92475 -9.91736 -9.91702 -9.91622 -9.91583 -9.91316 -9.89233 -9.88643 -0.93804 -0.78848 -0.75109 -0.71385 -0.69699 -0.68396 -0.65331 -0.60415 -0.57102 -0.55565 -0.52801 -0.52388 -0.47376 -0.45547 -0.42967 -0.41723 -0.40409 -0.40154 -0.39109 -0.38214 -0.37862 -0.36535 -0.35505 -0.33675 -0.32859 -0.31722 -0.31213 -0.30819 -0.30176 -0.28826 -0.26809 -0.23926 -0.23647 -0.23272 -0.22997 -0.21030 -0.06254 -0.04859 -0.03290 0.03942 0.04548 0.05684 0.06341 0.08463 0.08989 0.09496 0.11141 0.11756 0.12256 0.12540 0.13128 0.13886 0.14181 0.15212 0.16015 0.16321 0.16783 0.17636 0.18384 0.19375 0.19652 0.20460 0.21217 0.21840 0.22114 0.23988 0.25904 0.26450 0.26790 0.27164 0.27832 0.28575 0.29071 0.30365 0.30526 0.32408 0.33598 0.34274 0.34676 0.35082 0.36253 0.36939 0.37833 0.38734 0.39475 0.40245 0.41456 0.41932 0.42298 0.44278 0.46010 0.46459 0.46861 0.47826 0.48489 0.50018 0.50697 0.52913 0.54928 0.55445 0.60344 0.61726 0.62310 0.65138 0.67999 0.72465 0.73763 0.81652 0.85476 0.87597 0.89757 0.89861 0.91592 0.94526 0.96241 0.98840 1.00596 1.02525 1.04136 1.05349 1.06330 1.07257 1.08281 1.09749 1.12008 1.13131 1.14560 1.16259 1.19744 1.21100 1.26753 1.30856 1.32926 1.34925 1.49473 1.75356 6.50833 22.30043 22.48931 22.51486 22.54670 22.56916 22.59437 22.62797 22.64746 22.65228 22.67791 22.76887 41.55260 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 Br O 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 -0.031935 -0.270832 -0.092829 0.422747 -0.216918 -0.728587 -0.390282 -0.366343 -0.424462 -0.680939 -0.226603 -0.215357 -0.238330 0.221816 0.187476 0.198144 0.291710 0.294591 0.223080 0.210339 0.264434 0.235623 0.209957 0.224998 0.209131 0.229008 0.228937 0.231427 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O C C C C C C C C C C C -0.031935 -0.270832 0.128988 0.422747 0.168702 -0.142287 0.043137 -0.101909 -0.188839 -0.036853 0.002405 0.013580 -0.006903 0.00000 -1.34240777e+00 2.34901023e-01 3.24897674e-01 1.82754753e+02 9.90142431e+00 1.14416720e+02 6.68680655e+00 -1.22345054e+01 1.10300056e+02 -9.4263 -6.4816 -0.0006 -0.0005 -0.0002 6.6464 29.3661 34.3857 49.2563 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 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 29.2200 34.2341 49.1553 57.7887 69.6310 110.7096 134.7081 171.3925 213.9590 224.5487 232.1702 274.7857 344.6340 404.3444 433.6790 503.7701 509.9480 580.9984 615.0550 649.7659 708.7952 762.9552 770.5585 796.1796 829.7232 861.1555 889.9560 900.0359 929.5888 954.4576 983.9835 989.3005 1000.9641 1017.5150 1028.1821 1054.4660 1071.7665 1080.7337 1128.6999 1144.6748 1166.7873 1172.7250 1182.0293 1197.8200 1225.0578 1228.9219 1278.6539 1279.9502 1299.9872 1318.8406 1338.2174 1380.8618 1389.7282 1396.8140 1424.7691 1440.3386 1474.3987 1478.2123 1480.1375 1482.3665 1492.1782 1593.6768 1609.8931 2927.6936 2950.3793 2976.2575 2980.4920 2999.9304 3048.3372 3061.8988 3077.2508 3080.0040 3114.1145 3126.6790 3138.3749 3149.4874 3151.8993 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