Gaussian 09 GINC-KIMIK2022 CBGUSER 000223490 EM64L-G09RevD.01 3-Dec-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 264.05319999999983 0 1 AuxInfo=1/0/N:13,15,16,10,9,12,8,14,3,7,5,4,11,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s7;s8s9;s1s5;s5;s7;s11;s12;s14s15;s3;s3;s8;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32545.inp" -scrdir="/scratch/" chk=000223490.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 000223490 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 79 16 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 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 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 3 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 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 1 2 2 3 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 13 14 14 15 15 16 11 6 29 4 5 17 18 6 8 11 12 7 9 13 10 19 10 20 21 14 15 22 23 24 25 16 26 16 27 28 1.914 1.3799 0.9864 1.5033 1.5031 1.1194 1.1114 1.4115 1.3987 1.4034 1.4054 1.4099 1.4013 1.4933 1.3981 1.0897 1.3968 1.089 1.0879 1.3967 1.3965 1.0892 1.0989 1.0996 1.0996 1.3979 1.0909 1.3986 1.0894 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 4 5 5 17 3 3 6 3 3 11 2 2 4 6 6 9 4 4 10 7 7 10 8 8 9 1 1 5 5 5 15 7 7 7 23 23 24 11 11 16 12 12 16 14 14 15 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 29 5 17 18 17 18 18 6 8 8 11 12 12 4 7 7 9 13 13 10 19 19 10 20 20 9 21 21 5 14 14 15 22 22 23 24 25 24 25 25 16 26 26 16 27 27 15 28 28 112.0114 111.983 110.1068 109.1338 109.604 111.1951 104.5615 120.5387 121.3838 118.0767 121.9186 119.9896 118.0914 114.9741 122.7963 122.2263 117.8813 121.1183 120.9997 120.6055 119.4445 119.9474 120.7509 119.593 119.656 120.4592 119.7278 119.8125 120.1967 118.1022 121.7011 120.708 119.5967 119.6952 111.82 111.428 112.0012 108.5534 106.3452 106.3956 119.3211 120.6614 120.0175 120.2506 119.8332 119.9161 119.9276 119.8585 120.2139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 5 5 17 17 18 18 4 4 17 17 18 18 3 3 8 8 3 3 6 6 3 3 12 12 3 3 11 11 2 2 4 4 6 6 13 13 6 6 6 9 9 9 4 4 19 19 7 7 20 20 1 1 5 5 5 5 22 22 11 11 26 26 12 12 27 27 2 2 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 6 6 6 6 7 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 14 14 14 14 15 15 15 15 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 7 7 7 7 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 7 6 8 6 8 6 8 11 12 11 12 11 12 2 7 2 7 10 19 10 19 1 14 1 14 15 22 15 22 9 13 9 13 10 20 10 20 23 24 25 23 24 25 9 21 9 21 8 21 8 21 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 175.3395 -5.3107 -123.9445 56.4039 -1.7302 178.6182 112.4999 -67.1517 69.5531 -110.6863 -52.9477 126.8129 -168.0582 11.7024 -0.4403 -179.7942 179.2227 -0.1313 179.7063 -0.879 0.0463 179.461 -0.161 179.7752 -179.926 0.0102 -179.6785 0.3352 0.0912 -179.8952 -179.2089 1.0835 0.0944 -179.6132 0.028 -179.8769 179.736 -0.169 -55.9366 65.7536 -175.1934 124.3649 -113.9449 5.1081 0.0721 179.8301 -179.3397 0.4184 -0.1106 -179.8684 179.7943 0.0365 179.8436 -0.1633 -0.094 179.8992 -0.1085 179.9314 179.8778 -0.0823 0.0768 -179.9445 -179.9164 0.0623 0.0228 -179.9559 179.9829 0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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 29 29 29 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= 7381 NPrTT= 37216 LenC2= 6853 LenP2D= 23103. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 4.86D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00397 0.00793 0.01228 0.01525 0.01552 0.01579 0.01984 0.02050 0.02068 0.02085 0.02094 0.02107 0.02112 0.02116 0.02119 0.02123 0.02124 0.02126 0.02150 0.02420 0.02638 0.05209 0.06420 0.07011 0.07270 0.10312 0.14257 0.15386 0.15736 0.15802 0.16000 0.16001 0.16001 0.16004 0.16005 0.16035 0.16063 0.16092 0.17382 0.21713 0.21942 0.22146 0.22298 0.22937 0.23518 0.23965 0.24953 0.24987 0.25062 0.26450 0.28561 0.31706 0.31879 0.32429 0.32957 0.33316 0.33685 0.33735 0.33864 0.34710 0.34820 0.34882 0.34902 0.34949 0.35001 0.35131 0.40964 0.41753 0.41910 0.42532 0.44360 0.45284 0.45435 0.45763 0.45879 0.46035 0.46589 0.47746 0.50300 0.54396 RFO step: Lambda=-2.03152679D-08. 1 2 0.00082766 0.00000037 0.00000026 0.00000002 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 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 D64 D65 D66 D67 D68 3.72325 2.67182 1.86898 2.89102 2.86789 2.08870 2.09376 2.68169 2.67039 2.68071 2.68662 2.68590 2.67453 2.87149 2.67033 2.06980 2.66772 2.07229 2.06937 2.66567 2.66715 2.07219 2.09576 2.09718 2.08324 2.67083 2.06713 2.66981 2.06958 2.06963 1.93252 2.00462 1.88449 1.89366 1.92938 1.90175 1.84278 2.07423 2.15243 2.05630 2.15588 2.09475 2.03256 2.02538 2.11953 2.13827 2.05641 2.10244 2.12434 2.11258 2.07803 2.09250 2.11037 2.07645 2.09636 2.09241 2.09472 2.09605 2.09548 2.04741 2.14028 2.13122 2.06067 2.09129 1.95896 1.96063 1.92949 1.88162 1.86644 1.86149 2.08275 2.09635 2.10408 2.08994 2.09418 2.09906 2.08961 2.08670 2.10687 3.05431 -0.09092 -2.83557 0.32935 -0.67413 2.49079 1.31512 -1.80315 1.38429 -1.75678 -0.75314 2.38897 -2.77078 0.37133 0.00860 -3.12931 3.12816 -0.00975 3.12425 -0.02992 0.00575 3.13477 0.00613 -3.14156 -3.13597 -0.00047 3.13998 -0.00156 -0.00113 3.14052 -3.13063 0.00877 0.00708 -3.13670 -0.00032 -3.14114 -3.13970 0.00267 -1.07219 1.05159 3.12872 2.06713 -2.09228 -0.01515 0.00061 3.13690 -3.12830 0.00799 -0.00342 -3.13970 3.13739 0.00111 3.13758 -0.00064 0.00193 -3.13630 0.00123 3.14034 -3.14041 -0.00131 -0.00180 -3.13992 3.13641 -0.00170 0.00027 3.13835 -3.13882 -0.00075 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00011 0.00005 0.00000 0.00006 -0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00008 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00007 -0.00001 -0.00004 -0.00009 0.00013 0.00009 0.00003 -0.00003 0.00000 -0.00018 0.00020 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00011 -0.00015 0.00005 -0.00003 -0.00001 0.00004 0.00005 -0.00006 0.00000 0.00003 -0.00006 0.00005 -0.00004 0.00006 -0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00005 -0.00006 0.00099 0.00127 0.00061 0.00043 0.00044 0.00025 0.00052 0.00033 0.00015 0.00017 0.00029 0.00031 0.00015 0.00017 0.00014 -0.00014 0.00031 0.00003 0.00007 0.00008 -0.00012 -0.00010 0.00011 0.00010 0.00010 0.00008 -0.00006 -0.00009 -0.00005 -0.00007 -0.00023 -0.00009 0.00007 0.00021 -0.00009 -0.00007 -0.00023 -0.00021 0.00056 0.00058 0.00060 0.00070 0.00073 0.00075 0.00010 0.00008 0.00008 0.00006 0.00001 0.00002 -0.00002 0.00000 -0.00007 -0.00009 -0.00006 -0.00008 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00003 0.00004 0.00004 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00001 0.00005 -0.00006 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00005 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00009 0.00011 0.00004 -0.00009 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00005 -0.00003 0.00003 0.00003 -0.00006 0.00004 0.00000 0.00000 -0.00001 -0.00005 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00003 0.00027 0.00032 0.00015 0.00010 0.00032 0.00026 0.00017 0.00012 -0.00017 -0.00015 -0.00029 -0.00027 -0.00026 -0.00024 0.00007 0.00002 0.00012 0.00007 0.00002 -0.00004 -0.00003 -0.00009 -0.00005 -0.00003 -0.00007 -0.00005 0.00003 0.00006 0.00004 0.00008 -0.00006 -0.00006 -0.00001 -0.00001 -0.00008 0.00005 -0.00008 0.00005 0.00038 0.00039 0.00042 0.00038 0.00039 0.00042 -0.00006 -0.00006 0.00000 0.00000 0.00012 0.00012 -0.00002 -0.00001 0.00005 0.00007 0.00002 0.00004 -0.00002 0.00000 -0.00005 -0.00004 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00007 0.00007 0.00000 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00013 -0.00008 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00003 0.00005 0.00000 0.00003 -0.00002 0.00000 0.00007 -0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00007 0.00001 -0.00013 0.00002 0.00017 -0.00001 0.00002 -0.00004 0.00002 -0.00014 0.00016 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00000 0.00003 0.00001 0.00003 -0.00005 0.00001 0.00002 -0.00003 0.00009 -0.00010 0.00001 0.00001 0.00001 -0.00002 0.00009 -0.00006 0.00000 0.00001 -0.00012 0.00007 -0.00002 0.00008 -0.00005 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00126 0.00159 0.00077 0.00053 0.00076 0.00052 0.00069 0.00045 -0.00002 0.00002 0.00000 0.00004 -0.00010 -0.00007 0.00021 -0.00013 0.00043 0.00010 0.00008 0.00005 -0.00015 -0.00019 0.00006 0.00007 0.00003 0.00003 -0.00004 -0.00003 0.00000 0.00001 -0.00029 -0.00015 0.00006 0.00020 -0.00017 -0.00002 -0.00031 -0.00016 0.00094 0.00098 0.00103 0.00108 0.00112 0.00117 0.00004 0.00003 0.00008 0.00006 0.00012 0.00014 -0.00003 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00003 3.72333 2.67189 1.86898 2.89107 2.86787 2.08869 2.09377 2.68168 2.67041 2.68084 2.68654 2.68591 2.67453 2.87150 2.67031 2.06981 2.66774 2.07229 2.06937 2.66564 2.66720 2.07219 2.09579 2.09716 2.08324 2.67090 2.06712 2.66977 2.06959 2.06963 1.93253 2.00455 1.88450 1.89354 1.92940 1.90192 1.84277 2.07425 2.15240 2.05632 2.15574 2.09490 2.03254 2.02539 2.11951 2.13828 2.05638 2.10245 2.12435 2.11255 2.07803 2.09253 2.11039 2.07648 2.09632 2.09242 2.09474 2.09601 2.09557 2.04731 2.14030 2.13123 2.06069 2.09127 1.95905 1.96057 1.92949 1.88163 1.86632 1.86157 2.08273 2.09643 2.10402 2.08996 2.09417 2.09905 2.08961 2.08673 2.10684 3.05558 -0.08933 -2.83480 0.32988 -0.67337 2.49131 1.31581 -1.80270 1.38427 -1.75677 -0.75314 2.38901 -2.77088 0.37127 0.00880 -3.12944 3.12859 -0.00965 3.12433 -0.02987 0.00560 3.13459 0.00619 -3.14149 -3.13594 -0.00043 3.13994 -0.00158 -0.00113 3.14053 -3.13092 0.00862 0.00714 -3.13650 -0.00050 -3.14116 -3.14001 0.00251 -1.07125 1.05257 3.12975 2.06821 -2.09116 -0.01398 0.00066 3.13693 -3.12822 0.00805 -0.00329 -3.13956 3.13736 0.00109 3.13756 -0.00067 0.00189 -3.13633 0.00121 3.14032 -3.14045 -0.00134 -0.00179 -3.13992 3.13642 -0.00171 0.00029 3.13838 -3.13881 -0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.004240 0.000828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.468353e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 13 14 14 15 15 16 11 6 29 4 5 17 18 6 8 11 12 7 9 13 10 19 10 20 21 14 15 22 23 24 25 16 26 16 27 28 1.9703 1.4139 0.989 1.5299 1.5176 1.1053 1.108 1.4191 1.4131 1.4186 1.4217 1.4213 1.4153 1.5195 1.4131 1.0953 1.4117 1.0966 1.0951 1.4106 1.4114 1.0966 1.109 1.1098 1.1024 1.4133 1.0939 1.4128 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 4 5 5 17 3 3 6 3 3 11 2 2 4 6 6 9 4 4 10 7 7 10 8 8 9 1 1 5 5 5 15 7 7 7 23 23 24 11 11 16 12 12 16 14 14 15 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 29 5 17 18 17 18 18 6 8 8 11 12 12 4 7 7 9 13 13 10 19 19 10 20 20 9 21 21 5 14 14 15 22 22 23 24 25 24 25 25 16 26 26 16 27 27 15 28 28 110.7252 114.8562 107.9732 108.4989 110.5451 108.9622 105.5834 118.8447 123.3253 117.8172 123.5227 120.0201 116.4572 116.0457 121.4403 122.5137 117.8236 120.4607 121.7156 121.0418 119.0626 119.8917 120.9154 118.9717 120.1128 119.8861 120.0186 120.0946 120.062 117.3079 122.6293 122.1099 118.0678 119.8223 112.2401 112.3359 110.5518 107.8086 106.939 106.6558 119.3329 120.1122 120.5546 119.7448 119.9879 120.2671 119.7259 119.559 120.7148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 29 29 5 5 17 17 18 18 4 4 17 17 18 18 3 3 8 8 3 3 6 6 3 3 12 12 3 3 11 11 2 2 4 4 6 6 13 13 6 6 6 9 9 9 4 4 19 19 7 7 20 20 1 1 5 5 5 5 22 22 11 11 26 26 12 12 27 2 2 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 6 6 6 6 7 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 14 14 14 14 15 15 15 6 6 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 7 7 7 7 9 9 9 9 13 13 13 13 13 13 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 7 6 8 6 8 6 8 11 12 11 12 11 12 2 7 2 7 10 19 10 19 1 14 1 14 15 22 15 22 9 13 9 13 10 20 10 20 23 24 25 23 24 25 9 21 9 21 8 21 8 21 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 174.9992 -5.2093 -162.466 18.8702 -38.6245 142.7116 75.351 -103.3128 79.3141 -100.6562 -43.1516 136.8781 -158.7538 21.2759 0.4926 -179.2964 179.2302 -0.5587 179.0063 -1.714 0.3296 179.6093 0.3511 -179.998 -179.6776 -0.0267 179.9077 -0.0892 -0.0646 179.9384 -179.372 0.5025 0.4057 -179.7198 -0.0186 -179.9742 -179.8915 0.153 -61.4318 60.2517 179.2623 118.4377 -119.8788 -0.8682 0.0352 179.7312 -179.2385 0.4575 -0.1958 -179.8916 179.7593 0.0635 179.7704 -0.0367 0.1104 -179.6967 0.0708 179.9281 -179.9324 -0.0751 -0.103 -179.9039 179.7032 -0.0977 0.0155 179.8141 -179.8414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.05319999999983 AuxInfo=1/0/N:13,15,16,10,9,12,8,14,3,7,5,4,11,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s7;s8s9;s1s5;s5;s7;s11;s12;s14s15;s3;s3;s8;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.208822 0.000000 3.183354 2.758317 0.000000 3.330608 2.353937 1.503291 0.000000 2.887009 3.895153 1.503109 2.492169 0.000000 3.374807 1.379855 2.531524 1.411511 3.613740 0.000000 4.293231 2.449399 3.841405 2.470400 4.802852 1.409948 0.000000 4.221972 3.634571 2.531087 1.398738 3.055359 2.409831 2.822010 0.000000 5.002916 3.696451 4.321505 2.818313 5.087454 2.408210 1.401296 2.426032 0.000000 4.974809 4.152784 3.815175 2.429506 4.370487 2.775205 2.432318 1.398120 1.396776 0.000000 1.913972 4.116601 2.541546 3.175836 1.403395 3.958956 5.034918 3.762707 5.398252 4.860073 0.000000 4.188497 5.185938 2.519177 3.505314 1.405390 4.800769 5.917766 3.669074 5.981356 5.012151 2.408752 0.000000 5.011662 2.931580 5.058008 3.837152 6.060065 2.528654 1.493287 4.315276 2.519721 3.804344 6.135369 7.267843 0.000000 2.851726 5.487074 3.829980 4.459196 2.445441 5.290741 6.263245 4.797031 6.480533 5.830287 1.396665 2.799570 7.359514 0.000000 4.693268 6.328482 3.807707 4.695314 2.435107 5.945789 6.992914 4.718732 6.973208 5.954874 2.779605 1.396483 8.328988 2.420955 0.000000 4.165114 6.456794 4.321801 5.085876 2.818778 6.152572 7.144082 5.201753 7.194737 6.317931 2.411807 2.423699 8.371606 1.397857 1.398641 0.000000 2.957207 2.241640 1.119430 2.161024 2.154429 2.610747 4.020134 3.447743 4.813972 4.590476 2.808070 3.285493 4.981940 4.140358 4.472865 4.816968 0.000000 4.278008 3.429945 1.111413 2.142523 2.168538 3.199796 4.431519 2.879920 4.803050 4.179138 3.451706 2.623697 5.662345 4.607955 4.014968 4.827993 1.764645 0.000000 4.674735 4.506235 2.737835 2.154645 2.885402 3.401266 3.911656 1.089712 3.411469 2.159476 3.755706 3.071602 5.404912 4.582539 4.032354 4.696098 3.816612 2.872056 0.000000 5.890140 4.596619 5.410455 3.907220 6.140664 3.400295 2.157941 3.409033 1.088988 2.154554 6.382420 7.002967 2.728578 7.398986 7.940811 8.120282 5.883124 5.870030 4.304623 0.000000 5.845838 5.240424 4.685166 3.411354 5.066102 3.863076 3.414524 2.155609 2.155305 1.087872 5.561027 5.489190 4.673685 6.366193 6.300312 6.701450 5.555406 4.950160 2.481574 2.476450 0.000000 5.048675 5.474162 2.717923 3.690280 2.161842 5.043114 6.140041 3.744176 6.136659 5.094133 3.399507 1.089209 7.526039 3.888753 2.154894 3.407990 3.552121 2.361696 3.031456 7.150557 5.509462 0.000000 5.508143 2.879013 5.240317 4.183590 6.419204 2.835044 2.158128 4.833446 3.278661 4.474043 6.619931 7.621774 1.098948 7.921812 8.777604 8.911888 5.016663 5.710637 5.905515 3.535091 5.377776 7.786654 0.000000 4.583754 3.014223 5.306683 4.218904 6.148051 2.893729 2.153791 4.823029 3.214928 4.423418 5.980796 7.446000 1.099608 7.134396 8.403862 8.270268 5.104671 6.064707 5.891038 3.434494 5.305954 7.845623 1.784889 0.000000 5.919744 4.012579 5.963488 4.629849 6.922317 3.447657 2.160848 4.838903 2.635054 4.028846 6.997682 8.066742 1.099585 8.162538 9.097883 9.142859 5.994605 6.522772 5.907342 2.381585 4.705213 8.295358 1.759805 1.760912 0.000000 2.951432 5.967193 4.707184 5.204516 3.433051 5.844786 6.716217 5.565127 6.975437 6.456277 2.166755 3.890498 7.676278 1.090929 3.410065 2.160995 4.885186 5.574156 5.453768 7.823057 6.986513 4.979678 8.295490 7.305512 8.454010 0.000000 5.782623 7.301174 4.674837 5.562196 3.419325 6.875225 7.895207 5.445165 7.776017 6.656301 3.868986 2.156513 9.274154 3.407810 1.089382 2.159338 5.381559 4.687167 4.616343 8.718312 6.880170 2.478005 9.709057 9.406969 10.011100 4.309216 0.000000 5.008546 7.495740 5.410287 6.140867 3.907275 7.189189 8.129911 6.177040 8.124953 7.225569 3.399571 3.410503 9.339367 2.157285 2.161775 1.088497 5.884258 5.894609 5.622017 9.005416 7.522967 4.306384 9.921519 9.190886 10.080973 2.485528 2.489717 0.000000 3.689496 0.986396 3.742010 3.210513 4.825068 1.974137 2.529628 4.376034 3.913675 4.651983 4.898359 6.144501 2.462099 6.225592 7.247942 7.285136 3.178956 4.399788 5.327484 4.647976 5.727037 6.457763 2.269177 2.385764 3.554482 6.587576 8.241360 8.296653 0.000000 0.6914112 0.3169848 0.2529656 -9.90797 -9.90713 -9.90591 -9.90518 -9.90276 -9.90092 -9.89714 -9.89497 -9.89157 -9.88881 -0.97778 -0.80588 -0.77872 -0.74747 -0.72841 -0.69791 -0.67501 -0.66462 -0.63042 -0.61351 -0.55352 -0.55235 -0.54104 -0.51487 -0.48567 -0.46032 -0.43916 -0.42862 -0.41237 -0.40322 -0.39340 -0.38311 -0.37740 -0.37504 -0.36848 -0.35991 -0.34391 -0.34070 -0.32966 -0.32609 -0.31371 -0.30776 -0.29229 -0.28901 -0.28681 -0.27386 -0.23977 -0.22856 -0.21306 -0.20673 -0.18730 -0.04184 -0.03783 -0.03146 -0.02076 -0.01306 0.02013 0.04772 0.05351 0.07693 0.09597 0.10199 0.10277 0.11622 0.11846 0.12830 0.13567 0.13944 0.14077 0.15144 0.15461 0.16230 0.17195 0.17876 0.17958 0.19139 0.19956 0.20947 0.22396 0.22816 0.24403 0.25197 0.25636 0.26245 0.26961 0.27827 0.28640 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-0.12098 0.20310 -0.06586 -0.50916 -0.28281 -0.11501 -0.15133 -0.43530 -0.55121 -0.87053 0.72468 -0.82439 0.74798 1.41339 0.33779 1.25255 0.06755 0.31199 0.53430 0.15388 0.14541 0.01680 -0.39393 0.10626 -0.04641 -0.12340 0.70037 0.64933 0.25704 0.31005 -0.09478 -0.64892 -0.00825 -0.28000 0.04403 0.05241 0.45042 0.10683 -0.01371 0.00408 0.01861 -0.00564 -0.00640 0.03624 -0.03017 0.02178 -0.00234 -0.04003 0.00396 0.03466 -0.00343 0.03040 -0.00446 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 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 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 29 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 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 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 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|29 H 1S|2S 1.21222 0.78876 1.20575 1.13764 1.33397 0.38206 0.35341 0.50471 0.02469 0.01876 0.03089 1.13225 0.85947 0.94419 0.89486 1.19104 1.03284 1.25197 0.39364 0.24816 0.47496 1.17416 0.81412 0.71371 0.75368 0.86316 0.95587 0.89606 0.07103 0.33135 0.18229 1.17432 0.81392 0.75329 0.35683 0.87328 0.90644 0.83438 -0.08344 -0.12892 0.10260 1.17437 0.81390 0.75863 0.34614 0.89193 0.85468 0.85114 -0.03802 -0.13697 -0.16399 1.17438 0.81375 0.76649 0.38152 0.94339 0.77936 0.83369 0.12555 0.08821 0.14808 1.17428 0.81399 0.74875 0.35041 0.87501 0.90605 0.84469 -0.09027 -0.07290 0.08139 1.17435 0.81399 0.75145 0.53822 0.90870 0.90629 0.81832 0.15622 0.13445 0.17222 1.17437 0.81402 0.75242 0.54398 0.90727 0.89728 0.82224 0.20355 0.09740 0.22430 1.17434 0.81413 0.75151 0.50526 0.89030 0.91770 0.82658 0.01576 0.15919 0.18863 1.17444 0.81380 0.73912 0.76527 0.85888 0.81023 0.89463 0.09638 0.09883 0.16748 1.17437 0.81402 0.75368 0.53548 0.89395 0.86191 0.87311 0.08767 0.20020 0.23550 1.17415 0.81429 0.72018 0.73913 0.90611 0.91943 0.92754 0.20242 0.24207 0.23462 1.17436 0.81403 0.75622 0.50530 0.88037 0.87426 0.87464 -0.00088 0.13791 0.18072 1.17438 0.81413 0.75513 0.50790 0.90067 0.86736 0.85592 0.10862 0.16792 0.08013 1.17438 0.81414 0.75533 0.52098 0.90567 0.85394 0.86354 0.16074 0.07651 0.12185 0.49889 0.21516 0.50975 0.25914 0.51943 0.23861 0.52016 0.24505 0.52005 0.25499 0.51908 0.23446 0.51179 0.25895 0.51087 0.24891 0.51103 0.23795 0.51472 0.23874 0.51887 0.24951 0.51830 0.24534 0.48387 0.14492 -1.1043 0.3679 0.0171 1.1641 -85.5355 -98.2456 -103.0838 10.2850 -0.9318 -1.3676 10.0861 -2.6239 -7.4622 10.2850 -0.9318 -1.3676 -13.1524 47.4429 -38.3824 -15.6122 6.5502 16.6064 6.3174 17.9445 -10.9525 -15.0114 -3591.2778 -1143.8765 -583.4598 72.9004 53.7702 -3.1063 79.5691 24.5928 54.6270 -795.1138 -725.9965 -286.6576 26.9108 -15.5087 -26.9268 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 0 264.05319999999983 AuxInfo=1/0/N:13,15,16,10,9,12,8,14,3,7,5,4,11,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s7;s8s9;s1s5;s5;s7;s11;s12;s14s15;s3;s3;s8;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.630131 0.000000 3.273403 2.778858 0.000000 3.660485 2.403080 1.529862 0.000000 2.948637 4.255086 1.517624 2.568175 0.000000 4.369137 1.413865 2.539494 1.419087 3.852515 0.000000 5.304264 2.472963 3.870024 2.490419 5.042883 1.421315 0.000000 4.094764 3.692825 2.590903 1.413111 2.980140 2.425339 2.842964 0.000000 5.587844 3.740370 4.373986 2.845213 5.232525 2.429202 1.415298 2.444918 0.000000 5.064767 4.217160 3.884415 2.460296 4.384465 2.804363 2.459462 1.413076 1.411694 0.000000 1.970261 4.982612 2.587166 3.374101 1.418570 4.565369 5.649468 3.600804 5.754952 4.876100 0.000000 4.254860 5.290469 2.546238 3.510332 1.421698 4.844599 5.968716 3.638781 6.010786 5.007222 2.414670 0.000000 6.380130 2.930970 5.087394 3.874374 6.384762 2.553202 1.519529 4.362336 2.563821 3.861199 6.966915 7.353723 0.000000 2.902043 6.387429 3.888729 4.651727 2.481954 5.912642 6.925250 4.612325 6.863268 5.824233 1.410610 2.813858 8.289527 0.000000 4.774406 6.632095 3.858705 4.750147 2.479199 6.131658 7.189456 4.639177 7.079563 5.932961 2.804920 1.411393 8.619783 2.444128 0.000000 4.235390 7.101108 4.385339 5.219808 2.868122 6.585849 7.608504 5.055532 7.459045 6.296615 2.437354 2.442676 9.036708 1.413343 1.412804 0.000000 2.928578 2.437892 1.105295 2.146092 2.168461 2.671944 4.062591 3.388638 4.814280 4.555713 2.813239 3.360661 5.063492 4.179783 4.568919 4.897137 0.000000 4.326327 2.946498 1.107969 2.154925 2.150245 2.927969 4.244995 3.183269 4.825652 4.408128 3.447877 2.629058 5.357204 4.614034 4.029241 4.843276 1.762738 0.000000 4.080516 4.568204 2.804278 2.168007 2.613621 3.419573 3.938211 1.095293 3.436886 2.176950 3.155985 2.994037 5.457582 3.908928 3.773575 4.172772 3.724888 3.384643 0.000000 6.510934 4.635001 5.470496 3.941816 6.301398 3.423994 2.170059 3.439864 1.096608 2.179170 6.767847 7.044788 2.765445 7.824459 8.066000 8.419536 5.886812 5.899428 4.344252 0.000000 5.697447 5.312084 4.766674 3.448893 5.018611 3.899423 3.449316 2.178123 2.177695 1.095062 5.400737 5.472570 4.739882 6.144604 6.205545 6.513943 5.507130 5.285189 2.506778 2.510964 0.000000 5.113896 5.221311 2.719081 3.601245 2.165802 4.823264 5.923699 3.793868 6.010808 5.089877 3.407337 1.096553 7.255130 3.910409 2.175731 3.436112 3.627486 2.363416 3.284944 7.027690 5.585205 0.000000 7.025497 2.948849 5.305497 4.250843 6.710622 2.902848 2.194214 4.885857 3.298555 4.514172 7.459908 7.576029 1.109029 8.812160 8.910769 9.464930 5.282540 5.352421 5.962441 3.527567 5.415662 7.332418 0.000000 6.144991 2.941145 5.301846 4.244747 6.594487 2.896883 2.195980 4.887744 3.308394 4.522803 7.018378 7.705926 1.109781 8.362846 8.953449 9.245379 5.052865 5.680027 5.961037 3.541259 5.426368 7.715433 1.792875 0.000000 7.130848 4.016000 5.992937 4.657407 7.202940 3.463673 2.168039 4.870940 2.656169 4.065001 7.735725 8.129517 1.102404 9.001865 9.345138 9.738934 6.051223 6.290252 5.946461 2.395891 4.751554 8.033089 1.776979 1.774325 0.000000 2.974159 7.063804 4.762123 5.426776 3.464880 6.601115 7.542750 5.349565 7.452724 6.447864 2.175927 3.907655 8.860153 1.093879 3.439873 2.183114 4.903098 5.574778 4.689140 8.360286 6.710386 5.004191 9.466533 8.838076 9.536067 0.000000 5.869568 7.458678 4.722439 5.579885 3.464518 6.951416 7.973991 5.393095 7.807154 6.623966 3.900052 2.176374 9.408037 3.439258 1.095176 2.180636 5.490446 4.703668 4.489061 8.761721 6.810693 2.504112 9.633474 9.817755 10.110129 4.350274 0.000000 5.074442 8.191146 5.480535 6.282916 3.963286 7.655352 8.638372 6.023173 8.412756 7.197228 3.428868 3.440610 10.080113 2.173524 2.185427 1.095199 5.972154 5.916744 5.080324 9.335051 7.305972 4.348285 10.532837 10.286849 10.751051 2.509733 2.524201 0.000000 5.332127 0.989022 3.764083 3.244782 5.228226 1.991705 2.523531 4.411658 3.924084 4.686044 5.887432 6.275739 2.422973 7.296295 7.615904 8.060239 3.364763 3.904579 5.370164 4.647840 5.766998 6.184524 2.327322 2.257235 3.520199 7.919007 8.442020 9.146555 0.000000 0.6513968 0.2608938 0.2229819 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7381 NPrTT= 37216 LenC2= 6794 LenP2D= 22758. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 5.55D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 183 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -628.776240367363 -628.863870940667 -0.087630573304 -629.039291150298 -0.175420209631 -629.045892270498 -0.006601120199 -629.055878133381 -0.009985862883 -629.056425058358 -0.000546924977 -629.056439065759 -0.000014007401 -629.056446682784 -0.000007617025 -629.056446941140 -0.000000258356 -629.056447040889 -0.000000099749 -629.056447048223 -0.000000007334 -629.056447049110 -0.000000000887 -629.056447049200 -0.000000000091 -629.056447049193 0.000000000007 -629.056447049 14 6.176425534298e+02 -3.451756229966e+03 1.208382342586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949832. IVT= 125759 IEndB= 125759 NGot= 939524096 MDV= 784896507 LenX= 784896507 LenY= 784861097 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.34465497e-01 1.44736694e-01 6.72642681e-03 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 35 8 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 -0.006527430 -0.015423778 0.008024707 -0.005537398 -0.020166932 -0.009762387 -0.000529041 -0.012345000 -0.017768119 -0.006806410 -0.002543891 -0.000176866 -0.005034101 0.001612570 -0.010228095 0.003088784 0.012303695 -0.000072037 -0.000248366 0.002855242 0.001296527 0.003769112 0.004580705 -0.000226728 -0.003545009 0.001926820 0.002814562 0.000889847 0.011566757 0.004721715 0.005171850 0.003633090 0.000999797 0.001117709 0.002552872 -0.001634244 -0.007118383 -0.005296315 0.001583920 0.003056724 -0.005910443 0.008381696 0.008565674 0.008830135 -0.002528761 0.008452030 0.002055186 0.003843169 -0.001108582 0.007904159 0.005206457 0.003458116 0.001227289 0.003757030 0.003639131 0.002485693 -0.000446506 -0.004446303 0.000387592 0.002415021 -0.000399183 0.004797911 0.002203960 -0.002116509 0.001732370 -0.003957705 -0.002962308 -0.003956748 -0.005083388 0.000472786 -0.006660355 0.002310122 -0.000403944 0.002061723 0.001078943 -0.000333548 -0.001966575 0.001531239 0.002977713 0.002982589 -0.000963536 0.003800365 0.000002986 0.002602089 -0.001343325 -0.001229347 0.000077419 0.020166932 0.005656914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -629.066576817147 -629.066613990785 -0.000037173638 -629.066614004558 -0.000000013773 -629.066614151325 -0.000000146767 -629.066614180506 -0.000000029182 -629.066614182237 -0.000000001731 -629.066614182468 -0.000000000231 -629.066614182488 -0.000000000020 -629.066614182509 -0.000000000020 -629.066614183 9 6.169355257370e+02 -3.402943519186e+03 1.184313647379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949832. IVT= 125759 IEndB= 125759 NGot= 939524096 MDV= 784896507 LenX= 784896507 LenY= 784861097 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= 17578 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 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 -18.790400 -9.959480 -9.958375 -9.928574 -9.918624 -9.916323 -9.914782 -9.914099 -9.913771 -9.910776 -9.906793 -9.902858 -9.900505 -9.896153 -9.894750 -0.966926 -0.800350 -0.774221 -0.742574 -0.724415 -0.695186 -0.674582 -0.666162 -0.628351 -0.614707 -0.554042 -0.548500 -0.540550 -0.515646 -0.482796 -0.459552 -0.435215 -0.427385 -0.415131 -0.402303 -0.389848 -0.381034 -0.377184 -0.372219 -0.368619 -0.361061 -0.347778 -0.337366 -0.329531 -0.324789 -0.316839 -0.308250 -0.298818 -0.289667 -0.284823 -0.272974 -0.246883 -0.230359 -0.215053 -0.211341 -0.189976 -0.048023 -0.045790 -0.041270 -0.028223 -0.020203 0.024311 0.053411 0.055944 0.060953 0.085615 0.097361 0.098685 0.106754 0.111860 0.127438 0.129120 0.138512 0.141535 0.147903 0.152573 0.155876 0.169705 0.172950 0.174903 0.180825 0.191230 0.203479 0.224395 0.227735 0.240606 0.245320 0.246892 0.249439 0.263566 0.270894 0.283056 0.293101 0.302494 0.307770 0.320171 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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 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 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 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|29 H 1S|2S 1.21386 0.78775 1.28487 1.12277 1.25580 0.46649 0.35231 0.45558 0.02264 0.01763 0.02680 1.13230 0.85946 0.94624 0.90180 1.12943 1.11145 1.21520 0.34014 0.34632 0.45653 1.17419 0.81411 0.71805 0.73310 0.84762 0.94564 0.90990 0.05365 0.24673 0.20401 1.17437 0.81393 0.75364 0.38698 0.88004 0.87044 0.84010 -0.11105 -0.02219 0.09273 1.17440 0.81390 0.75580 0.39254 0.88682 0.84235 0.84962 -0.04638 -0.04690 -0.18062 1.17443 0.81380 0.76434 0.41646 0.96012 0.77414 0.80043 0.07675 0.10844 0.13769 1.17433 0.81402 0.74780 0.38010 0.87678 0.87386 0.84938 -0.13162 0.00829 0.08099 1.17438 0.81401 0.75127 0.55880 0.93621 0.85823 0.82094 0.13762 0.13179 0.15145 1.17440 0.81406 0.75222 0.54898 0.92669 0.85731 0.82530 0.17789 0.12963 0.20211 1.17438 0.81415 0.75135 0.51836 0.90305 0.87655 0.83583 -0.00860 0.18680 0.20891 1.17454 0.81381 0.74161 0.76283 0.87992 0.78171 0.85700 0.12489 0.12628 0.13185 1.17441 0.81404 0.75405 0.54558 0.88928 0.84128 0.87749 0.10243 0.16536 0.23715 1.17419 0.81432 0.71890 0.74769 0.88861 0.91680 0.92614 0.18279 0.24149 0.25309 1.17439 0.81407 0.75621 0.51885 0.87299 0.85337 0.88707 0.03205 0.10765 0.18025 1.17441 0.81415 0.75474 0.52136 0.88626 0.85675 0.86405 0.07826 0.19124 0.09408 1.17442 0.81416 0.75552 0.53578 0.90217 0.83990 0.86168 0.16743 0.10957 0.07652 0.50443 0.22667 0.50991 0.25304 0.51523 0.24037 0.51660 0.25431 0.51617 0.26014 0.51540 0.23964 0.50715 0.25789 0.50730 0.26304 0.50977 0.24108 0.51260 0.23860 0.51535 0.25359 0.51487 0.25087 0.48362 0.14602 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 Br O 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 -0.006494 -0.438864 -0.646992 0.321012 0.558461 -0.026601 0.326083 -0.334699 -0.408588 -0.260777 -0.394430 -0.401061 -0.864022 -0.196908 -0.235300 -0.237162 0.268895 0.237053 0.244401 0.229093 0.223695 0.244959 0.234959 0.229656 0.249156 0.248799 0.231057 0.234258 0.370361 0.00000 -5.22291082e-01 3.86123634e-01 -2.87732499e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3275 0.9814 -0.7313 1.8057 -80.9209 -101.7304 -103.2326 10.6282 1.2943 1.2808 14.3738 -6.4358 -7.9380 10.6282 1.2943 1.2808 -63.7906 49.6013 -76.5103 -23.0157 16.8583 -10.3024 -7.9424 23.8602 -23.3356 -16.4592 -4019.5208 -1044.6901 -778.4447 118.1423 5.0409 -5.6709 76.0863 -78.7879 59.5495 -878.3379 -849.3930 -283.2173 47.8412 -51.8295 -18.6390 0 -629.0666142 4.539E-9 1.619E-5 10.6865426,-4.7848383,-5.9017043,7.9018307,0.9622479,0.95225 C01 [X(C14H13Br1O1)] -0.5222911 0.3861236 -0.2877325 @ 0.000002684 -0.000002557 0.000011468 0.000003344 -0.000038953 -0.000001046 0.000038315 -0.000014039 0.000020285 -0.000008959 0.000021475 -0.000012430 -0.000009615 0.000057813 -0.000064695 0.000001919 0.000031539 0.000008781 -0.000008446 -0.000015699 -0.000000068 0.000005049 0.000001833 0.000003216 -0.000005658 0.000000323 -0.000000513 0.000006324 0.000000446 -0.000005049 0.000017345 -0.000014259 0.000037060 -0.000028695 -0.000035996 0.000010442 0.000007605 -0.000004020 0.000007961 -0.000029510 -0.000027586 0.000015552 0.000023951 0.000000487 0.000018736 0.000007465 0.000026034 -0.000021596 -0.000001758 -0.000001471 -0.000005566 -0.000020375 -0.000007153 -0.000003419 0.000002004 0.000001302 -0.000001040 0.000000833 0.000005058 -0.000001103 -0.000003055 0.000003974 -0.000002377 0.000002615 -0.000000050 -0.000000647 -0.000005609 -0.000006879 -0.000003533 0.000001140 0.000001020 0.000004045 -0.000002343 0.000003422 -0.000007351 0.000005688 0.000010126 0.000001756 -0.000000192 -0.000000119 -0.000004543 0.000000665 0.000004820 -0.000000555 -0.000002732 -0.000000891 -0.000003771 264.05319999999983 AuxInfo=1/0/N:13,15,16,10,9,12,8,14,3,7,5,4,11,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s7;s8s9;s1s5;s5;s7;s11;s12;s14s15;s3;s3;s8;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000223490 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H13BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.05319999999983 0 1 AuxInfo=1/0/N:13,15,16,10,9,12,8,14,3,7,5,4,11,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s7;s8s9;s1s5;s5;s7;s11;s12;s14s15;s3;s3;s8;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11581.inp" -scrdir="/scratch/" chk=000223490-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223490 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 79 16 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 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 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 3 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 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| 0.000171 0.000055 0.019824 0.005602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.673645e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 972.6277336500 187 431 187 56 56 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 29 29 29 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 0 264.05319999999983 AuxInfo=1/0/N:13,15,16,10,9,12,8,14,3,7,5,4,11,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s7;s8s9;s1s5;s5;s7;s11;s12;s14s15;s3;s3;s8;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.630130 0.000000 3.273403 2.778858 0.000000 3.660485 2.403079 1.529861 0.000000 2.948637 4.255086 1.517624 2.568176 0.000000 4.369137 1.413865 2.539494 1.419086 3.852514 0.000000 5.304263 2.472963 3.870023 2.490418 5.042882 1.421314 0.000000 4.094764 3.692826 2.590903 1.413112 2.980140 2.425339 2.842963 0.000000 5.587843 3.740370 4.373985 2.845213 5.232524 2.429202 1.415298 2.444918 0.000000 5.064766 4.217160 3.884414 2.460296 4.384465 2.804363 2.459461 1.413076 1.411694 0.000000 1.970261 4.982612 2.587165 3.374101 1.418570 4.565369 5.649467 3.600803 5.754952 4.876099 0.000000 4.254860 5.290470 2.546238 3.510332 1.421699 4.844599 5.968716 3.638782 6.010786 5.007222 2.414670 0.000000 6.380130 2.930969 5.087393 3.874374 6.384762 2.553202 1.519530 4.362336 2.563822 3.861199 6.966914 7.353723 0.000000 2.902044 6.387430 3.888729 4.651728 2.481955 5.912643 6.925250 4.612325 6.863268 5.824233 1.410611 2.813858 8.289527 0.000000 4.774405 6.632095 3.858704 4.750148 2.479198 6.131657 7.189455 4.639177 7.079563 5.932960 2.804920 1.411392 8.619783 2.444128 0.000000 4.235390 7.101109 4.385339 5.219809 2.868123 6.585849 7.608504 5.055533 7.459045 6.296615 2.437355 2.442676 9.036709 1.413343 1.412804 0.000000 2.928578 2.437892 1.105295 2.146092 2.168461 2.671944 4.062591 3.388639 4.814280 4.555713 2.813239 3.360661 5.063492 4.179784 4.568919 4.897137 0.000000 4.326326 2.946499 1.107969 2.154924 2.150245 2.927969 4.244994 3.183269 4.825651 4.408127 3.447876 2.629058 5.357204 4.614034 4.029241 4.843276 1.762738 0.000000 4.080516 4.568204 2.804277 2.168008 2.613621 3.419574 3.938211 1.095293 3.436886 2.176950 3.155985 2.994037 5.457583 3.908928 3.773574 4.172772 3.724888 3.384643 0.000000 6.510935 4.635001 5.470495 3.941816 6.301398 3.423994 2.170059 3.439864 1.096608 2.179170 6.767847 7.044789 2.765445 7.824460 8.066000 8.419537 5.886813 5.899427 4.344252 0.000000 5.697447 5.312085 4.766673 3.448893 5.018610 3.899423 3.449316 2.178123 2.177694 1.095062 5.400737 5.472571 4.739882 6.144603 6.205544 6.513943 5.507131 5.285189 2.506779 2.510964 0.000000 5.113896 5.221312 2.719081 3.601245 2.165802 4.823264 5.923698 3.793868 6.010807 5.089876 3.407337 1.096554 7.255130 3.910410 2.175731 3.436113 3.627486 2.363416 3.284943 7.027690 5.585205 0.000000 7.025497 2.948848 5.305496 4.250842 6.710621 2.902848 2.194215 4.885857 3.298556 4.514172 7.459908 7.576029 1.109029 8.812159 8.910768 9.464930 5.282539 5.352421 5.962441 3.527567 5.415662 7.332418 0.000000 6.144991 2.941145 5.301847 4.244747 6.594488 2.896883 2.195981 4.887744 3.308395 4.522803 7.018378 7.705927 1.109781 8.362846 8.953449 9.245380 5.052865 5.680027 5.961038 3.541259 5.426368 7.715434 1.792875 0.000000 7.130848 4.016000 5.992937 4.657407 7.202940 3.463674 2.168040 4.870941 2.656170 4.065001 7.735725 8.129517 1.102404 9.001865 9.345138 9.738934 6.051223 6.290252 5.946462 2.395891 4.751555 8.033089 1.776979 1.774325 0.000000 2.974159 7.063804 4.762123 5.426777 3.464881 6.601115 7.542750 5.349565 7.452724 6.447864 2.175927 3.907654 8.860153 1.093878 3.439873 2.183113 4.903098 5.574778 4.689140 8.360286 6.710386 5.004191 9.466532 8.838077 9.536068 0.000000 5.869568 7.458679 4.722439 5.579886 3.464518 6.951416 7.973991 5.393095 7.807154 6.623966 3.900052 2.176374 9.408038 3.439258 1.095177 2.180635 5.490446 4.703668 4.489060 8.761721 6.810693 2.504113 9.633474 9.817756 10.110130 4.350274 0.000000 5.074443 8.191146 5.480536 6.282916 3.963287 7.655352 8.638372 6.023173 8.412755 7.197228 3.428868 3.440609 10.080113 2.173524 2.185427 1.095198 5.972154 5.916744 5.080323 9.335051 7.305971 4.348285 10.532837 10.286849 10.751051 2.509733 2.524200 0.000000 5.332127 0.989022 3.764083 3.244782 5.228226 1.991705 2.523531 4.411658 3.924085 4.686044 5.887432 6.275740 2.422973 7.296295 7.615903 8.060240 3.364763 3.904578 5.370165 4.647841 5.766998 6.184524 2.327321 2.257236 3.520199 7.919008 8.442021 9.146555 0.000000 C14H13BrO 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 0 264.05319999999983 AuxInfo=1/0/N:13,15,16,10,9,12,8,14,3,7,5,4,11,6,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3/rA:29BrOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s6;s4;s7;s8s9;s1s5;s5;s7;s11;s12;s14s15;s3;s3;s8;s9;s10;s12;s13;s13;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6513968 0.2608938 0.2229819 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= 7381 NPrTT= 37216 LenC2= 6794 LenP2D= 22758. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 5.55D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -628.809411375441 -628.887485199407 -0.078073823966 -629.048170321418 -0.160685122012 -629.055155944443 -0.006985623025 -629.065887456816 -0.010731512373 -629.066561494178 -0.000674037362 -629.066583384521 -0.000021890342 -629.066593002469 -0.000009617948 -629.066593543075 -0.000000540606 -629.066593640271 -0.000000097196 -629.066593649020 -0.000000008749 -629.066593649968 -0.000000000947 -629.066593650024 -0.000000000056 -629.066593650030 -0.000000000006 -629.066593650 14 6.169357499611e+02 -3.402943939372e+03 1.184313862111e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=157950140. IVT= 126067 IEndB= 126067 NGot= 939524096 MDV= 784896199 LenX= 784896199 LenY= 784860789 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523615 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=157832827. 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 8.15D-15 1.11D-09 XBig12= 3.48D+02 8.18D+00. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.15D-15 1.11D-09 XBig12= 6.60D+01 1.30D+00. 87 vectors produced by pass 2 Test12= 8.15D-15 1.11D-09 XBig12= 2.58D-01 8.09D-02. 87 vectors produced by pass 3 Test12= 8.15D-15 1.11D-09 XBig12= 8.25D-05 7.89D-04. 63 vectors produced by pass 4 Test12= 8.15D-15 1.11D-09 XBig12= 1.45D-08 1.39D-05. 5 vectors produced by pass 5 Test12= 8.15D-15 1.11D-09 XBig12= 1.34D-12 8.13D-08. 3 vectors produced by pass 6 Test12= 8.15D-15 1.11D-09 XBig12= 6.72D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.276 -31.748 154.670 -7.092 2.233 129.380 348.060 -69.062 298.520 -24.083 10.323 260.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1746.700S Sun Dec 3 12:18:45 2017 -18.79041 -9.95947 -9.95837 -9.92857 -9.91862 -9.91632 -9.91478 -9.91409 -9.91377 -9.91077 -9.90679 -9.90285 -9.90051 -9.89615 -9.89474 -0.96693 -0.80034 -0.77422 -0.74257 -0.72441 -0.69518 -0.67458 -0.66616 -0.62835 -0.61470 -0.55404 -0.54850 -0.54055 -0.51564 -0.48279 -0.45954 -0.43521 -0.42738 -0.41513 -0.40230 -0.38985 -0.38103 -0.37719 -0.37222 -0.36862 -0.36106 -0.34778 -0.33737 -0.32953 -0.32479 -0.31684 -0.30825 -0.29882 -0.28967 -0.28482 -0.27297 -0.24688 -0.23036 -0.21505 -0.21134 -0.18997 -0.04802 -0.04579 -0.04126 -0.02821 -0.02021 0.02431 0.05337 0.05610 0.06101 0.08562 0.09737 0.09869 0.10675 0.11187 0.12744 0.12912 0.13853 0.14153 0.14790 0.15258 0.15587 0.16972 0.17294 0.17489 0.18082 0.19123 0.20348 0.22441 0.22773 0.24059 0.24532 0.24690 0.24946 0.26354 0.27090 0.28305 0.29310 0.30250 0.30779 0.32019 0.33044 0.33455 0.33690 0.34512 0.35219 0.35832 0.36832 0.36973 0.37720 0.38245 0.38501 0.39122 0.39503 0.40027 0.40956 0.41706 0.42521 0.42785 0.43486 0.43800 0.44461 0.45316 0.46479 0.46668 0.48168 0.49578 0.51389 0.52916 0.53800 0.54558 0.55865 0.56932 0.57781 0.58662 0.60770 0.62780 0.63632 0.64447 0.68055 0.70338 0.72264 0.73200 0.74382 0.76177 0.77162 0.77964 0.81239 0.87508 0.89901 0.91097 0.91974 0.93896 0.94775 0.96952 0.98243 1.00493 1.01323 1.04673 1.05203 1.07223 1.09090 1.10983 1.11166 1.13258 1.16919 1.19233 1.20402 1.24392 1.27122 1.28782 1.30378 1.41819 1.46253 1.47226 1.73001 7.95729 22.28153 22.36751 22.52789 22.55606 22.56132 22.59487 22.62314 22.65072 22.66077 22.67586 22.69445 22.71543 22.77461 22.79869 41.52579 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 Br O 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 -0.006461 -0.438830 -0.647050 0.321095 0.558467 -0.026636 0.325911 -0.334587 -0.408438 -0.260783 -0.394381 -0.401055 -0.864105 -0.196895 -0.235355 -0.237161 0.268891 0.237042 0.244345 0.229035 0.223700 0.244948 0.234974 0.229669 0.249176 0.248774 0.231084 0.234257 0.370369 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 Br O C C C C C C C C C C C C C C -0.006461 -0.068461 -0.141117 0.321095 0.558467 -0.026636 0.325911 -0.090242 -0.179403 -0.037083 -0.394381 -0.156107 -0.150286 0.051879 -0.004271 -0.002904 0.00000 -5.48031170e-01 -4.48896837e-01 5.23827320e-02 2.09276152e+02 -3.17478401e+01 1.54670172e+02 -7.09193130e+00 2.23267046e+00 1.29379829e+02 -7.7502 -0.0005 0.0003 0.0005 4.0540 9.1144 13.0744 27.9458 63.1464 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 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 9.8282 27.7873 63.1452 104.3219 130.0089 158.3214 181.0017 190.1354 237.1869 249.3041 274.7003 296.8372 300.7885 309.2502 387.2729 437.4511 461.4002 484.1554 499.8862 522.3166 541.1062 554.8741 596.8484 647.4459 677.9909 721.8405 743.0980 763.6749 772.3634 804.1667 825.3641 872.7195 896.1881 906.8970 933.4221 950.8307 971.0526 986.1511 997.2920 1005.1575 1041.8748 1041.9578 1087.1182 1116.7766 1156.8929 1170.5099 1176.1825 1185.1151 1195.4661 1214.4031 1262.0424 1274.2033 1288.3296 1320.4634 1369.1850 1391.1869 1398.4062 1420.9208 1442.3997 1455.7160 1460.5115 1469.6522 1478.5769 1490.4606 1570.3697 1600.3175 1604.3040 1621.6095 2951.0622 2985.4365 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