Gaussian 09 GINC-KIMIK2073 CBGUSER 000277068 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.04249999999985 0 1 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29662.inp" -scrdir="/scratch/" chk=000277068.chk nprocshared=4 mem=3GB #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 000277068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 11 11 12 12 13 14 14 15 10 7 4 5 8 6 9 7 10 7 11 12 16 14 17 13 15 18 13 19 20 15 21 22 1.9026 1.2001 1.4789 1.4315 1.3824 1.429 1.3822 1.5097 1.3777 1.5066 1.3794 1.4122 1.0877 1.4129 1.0871 1.4114 1.413 1.0909 1.3909 1.0916 1.0913 1.3909 1.0907 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 7 4 4 7 2 2 5 3 3 12 4 4 14 1 1 5 6 6 15 8 8 13 10 10 12 9 9 15 11 11 14 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 14 14 14 15 15 15 5 8 8 6 9 9 7 10 10 7 11 11 5 6 6 12 16 16 14 17 17 5 13 13 15 18 18 13 19 19 12 20 20 15 21 21 14 22 22 108.3781 130.8088 120.8131 108.4284 130.9611 120.6105 109.3514 119.9704 130.6782 109.5254 121.1219 129.3527 127.9497 127.7336 104.3167 118.3224 121.4012 120.2764 118.1213 121.5678 120.3109 120.7069 119.58 119.713 118.1759 121.035 120.789 121.3714 119.0089 119.6197 119.8096 119.9247 120.2657 121.2087 118.8949 119.8963 120.7616 119.1343 120.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 3 3 16 16 4 4 17 17 1 1 5 5 6 6 18 18 8 8 19 19 9 9 21 21 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 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 15 6 9 6 9 7 10 7 10 12 16 12 16 7 11 7 11 14 17 14 17 2 6 2 6 1 13 1 13 2 5 2 5 15 18 15 18 13 19 13 19 15 21 15 21 12 20 12 20 14 22 14 22 10 20 10 20 11 22 11 22 0.0054 179.9992 -179.9812 0.0126 0.0028 -179.9812 179.991 0.007 179.9775 -0.0156 -0.0078 179.9992 -0.0115 179.9871 179.9939 -0.0074 -179.9891 0.007 0.0041 -179.9999 179.9798 -0.0094 -0.0384 179.9724 179.9862 0.0 0.0061 -179.9801 -179.9764 0.0128 0.025 -179.9857 0.0052 -179.9922 -179.9964 0.0062 0.0018 -179.9935 179.9949 -0.0004 0.0011 179.9981 -179.995 0.002 -179.9923 0.0076 -0.0059 179.994 0.0 -179.997 179.9974 0.0004 0.0051 -179.9948 -179.9996 0.0004 -0.0033 179.9937 179.9998 -0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 5356 NPrTT= 27582 LenC2= 5060 LenP2D= 17781. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 1.81D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00658 0.01217 0.01440 0.01594 0.01674 0.01718 0.01812 0.02007 0.02017 0.02067 0.02074 0.02075 0.02083 0.02130 0.02145 0.02185 0.02196 0.02210 0.02227 0.14472 0.16000 0.16000 0.16000 0.16001 0.16005 0.16027 0.18661 0.21969 0.22143 0.22447 0.23262 0.23694 0.24632 0.24982 0.25000 0.25040 0.25645 0.27416 0.30840 0.34175 0.34636 0.34671 0.34723 0.34739 0.34869 0.35088 0.35176 0.36386 0.38994 0.41060 0.41439 0.42686 0.43743 0.45188 0.46069 0.47387 0.47534 0.48457 0.51116 0.82123 RFO step: Lambda=-8.82945901D-07. 1 2 0.00033906 0.00000013 0.00000013 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.69167 2.37957 2.80931 2.70957 2.65229 2.68997 2.65668 2.86123 2.65039 2.84328 2.65135 2.68302 2.06865 2.68501 2.07010 2.68148 2.68105 2.06885 2.66983 2.06986 2.06677 2.67725 2.07065 2.06944 1.89525 2.27560 2.11234 1.89448 2.29184 2.09686 1.89362 2.08744 2.30213 1.90712 2.12606 2.25001 2.23617 2.21270 1.83432 2.06759 2.11746 2.09813 2.06609 2.12120 2.09589 2.12667 2.06100 2.09552 2.06194 2.10024 2.12100 2.11616 2.09192 2.07511 2.08732 2.09344 2.10243 2.11519 2.08391 2.08408 2.10022 2.09470 2.08827 0.00000 3.14158 3.14159 -0.00002 0.00002 3.14157 -3.14156 -0.00002 -3.14158 0.00002 0.00000 -3.14158 -0.00003 3.14159 3.14158 0.00001 -3.14159 0.00000 -0.00001 3.14157 -3.14138 -0.00004 0.00027 -3.14158 -3.14155 0.00002 -0.00002 3.14155 3.14139 0.00005 -0.00023 -3.14158 0.00000 3.14157 -3.14156 0.00000 0.00001 -3.14158 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00000 3.14156 -0.00003 -0.00001 3.14159 -0.00001 3.14158 -3.14157 0.00001 0.00000 3.14158 3.14159 -0.00002 0.00001 -3.14158 -3.14158 0.00002 -0.00013 -0.00005 0.00002 0.00034 -0.00017 0.00026 -0.00011 -0.00024 0.00002 -0.00010 -0.00005 0.00002 -0.00001 -0.00003 -0.00002 0.00004 -0.00007 0.00002 -0.00014 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00005 0.00001 0.00004 -0.00008 0.00006 0.00002 0.00002 -0.00011 0.00008 0.00004 -0.00006 0.00003 0.00002 -0.00010 0.00008 0.00001 -0.00003 0.00002 -0.00003 -0.00002 0.00006 -0.00009 0.00013 -0.00004 0.00000 -0.00009 0.00008 -0.00001 0.00001 0.00000 0.00011 0.00001 -0.00012 0.00003 0.00003 -0.00006 0.00004 0.00004 -0.00008 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 0.00001 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 -0.00006 0.00042 0.00002 0.00003 -0.00002 -0.00009 0.00005 -0.00044 -0.00001 -0.00037 0.00008 -0.00015 -0.00004 -0.00017 -0.00005 -0.00016 -0.00020 -0.00004 0.00007 -0.00001 -0.00005 0.00007 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00007 0.00011 -0.00004 -0.00009 -0.00008 0.00017 -0.00003 0.00006 -0.00003 -0.00010 -0.00012 0.00022 -0.00001 -0.00007 0.00008 -0.00003 -0.00004 0.00006 -0.00010 0.00001 0.00009 -0.00005 -0.00019 0.00024 0.00003 0.00009 -0.00012 -0.00005 0.00009 -0.00004 0.00005 0.00011 -0.00016 0.00000 0.00017 -0.00018 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 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00064 -0.00023 0.00008 0.00086 -0.00030 0.00071 -0.00023 -0.00055 0.00008 -0.00016 -0.00013 0.00011 0.00000 0.00003 -0.00001 0.00019 -0.00006 0.00008 -0.00036 0.00001 0.00006 -0.00007 -0.00001 -0.00003 -0.00015 -0.00004 0.00019 -0.00022 0.00009 0.00014 0.00013 -0.00032 0.00019 0.00013 -0.00023 0.00009 0.00019 -0.00030 0.00011 0.00003 -0.00016 0.00013 -0.00012 -0.00016 0.00029 -0.00034 0.00051 -0.00017 0.00003 -0.00046 0.00042 -0.00017 0.00005 0.00012 0.00045 0.00015 -0.00060 0.00007 0.00019 -0.00026 0.00011 0.00023 -0.00034 -0.00001 0.00011 -0.00011 0.00002 -0.00022 -0.00012 -0.00014 -0.00003 0.00012 0.00007 0.00002 -0.00004 0.00024 0.00014 0.00013 0.00003 -0.00014 -0.00009 0.00000 0.00005 -0.00081 0.00036 -0.00094 0.00023 -0.00005 0.00002 0.00008 0.00016 0.00078 -0.00037 0.00090 -0.00025 -0.00004 0.00004 -0.00016 -0.00008 0.00001 -0.00002 0.00006 0.00003 -0.00002 0.00002 -0.00007 -0.00003 0.00007 0.00005 0.00000 -0.00002 0.00002 0.00003 -0.00007 -0.00005 -0.00002 0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00002 -0.00004 -0.00070 0.00019 0.00010 0.00089 -0.00033 0.00063 -0.00018 -0.00099 0.00006 -0.00054 -0.00006 -0.00004 -0.00004 -0.00014 -0.00005 0.00003 -0.00026 0.00004 -0.00028 0.00000 0.00002 0.00000 -0.00003 -0.00005 -0.00018 -0.00003 0.00021 -0.00030 0.00020 0.00010 0.00004 -0.00040 0.00036 0.00010 -0.00017 0.00007 0.00009 -0.00042 0.00033 0.00002 -0.00023 0.00021 -0.00015 -0.00020 0.00035 -0.00043 0.00052 -0.00009 -0.00002 -0.00064 0.00066 -0.00014 0.00014 0.00001 0.00040 0.00024 -0.00064 0.00012 0.00029 -0.00041 0.00011 0.00040 -0.00051 -0.00001 0.00011 -0.00011 0.00001 -0.00022 -0.00012 -0.00013 -0.00003 0.00012 0.00007 0.00001 -0.00004 0.00024 0.00014 0.00013 0.00003 -0.00014 -0.00009 0.00000 0.00004 -0.00081 0.00035 -0.00092 0.00023 -0.00005 0.00002 0.00008 0.00015 0.00078 -0.00036 0.00089 -0.00025 -0.00004 0.00004 -0.00016 -0.00008 0.00001 -0.00002 0.00006 0.00003 -0.00002 0.00002 -0.00006 -0.00003 0.00007 0.00005 0.00000 -0.00002 0.00001 0.00003 -0.00007 -0.00005 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00004 3.69097 2.37976 2.80941 2.71045 2.65196 2.69059 2.65649 2.86025 2.65046 2.84274 2.65129 2.68299 2.06861 2.68486 2.07005 2.68151 2.68080 2.06890 2.66954 2.06986 2.06678 2.67725 2.07062 2.06939 1.89507 2.27557 2.11255 1.89418 2.29204 2.09696 1.89366 2.08704 2.30249 1.90722 2.12589 2.25008 2.23626 2.21228 1.83465 2.06761 2.11723 2.09834 2.06594 2.12100 2.09624 2.12623 2.06152 2.09543 2.06192 2.09960 2.12166 2.11602 2.09206 2.07511 2.08773 2.09368 2.10178 2.11532 2.08420 2.08366 2.10033 2.09510 2.08775 0.00000 -3.14149 3.14148 -0.00001 -0.00020 3.14145 3.14149 -0.00005 -3.14146 0.00010 0.00002 3.14157 0.00020 -3.14146 -3.14148 0.00004 3.14146 -0.00009 -0.00002 -3.14157 3.14100 0.00031 -0.00066 -3.14134 3.14159 0.00004 0.00006 -3.14148 -3.14102 -0.00031 0.00066 3.14136 -0.00004 -3.14158 3.14147 -0.00008 0.00002 3.14158 -3.14154 0.00003 -0.00001 -3.14158 3.14154 -0.00003 -3.14156 0.00002 -0.00001 3.14157 0.00001 -3.14157 3.14155 -0.00003 -0.00002 3.14159 -3.14159 0.00002 0.00002 -3.14159 3.14159 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000063 0.001753 0.000339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.555699e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 5 5 6 6 8 8 9 9 10 11 11 12 12 13 14 14 15 10 7 4 5 8 6 9 7 10 7 11 12 16 14 17 13 15 18 13 19 20 15 21 22 1.9535 1.2592 1.4866 1.4338 1.4035 1.4235 1.4059 1.5141 1.4025 1.5046 1.403 1.4198 1.0947 1.4208 1.0955 1.419 1.4188 1.0948 1.4128 1.0953 1.0937 1.4167 1.0957 1.0951 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 3 3 6 3 3 7 4 4 7 2 2 5 3 3 12 4 4 14 1 1 5 6 6 15 8 8 13 10 10 12 9 9 15 11 11 14 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 14 14 14 15 15 15 5 8 8 6 9 9 7 10 10 7 11 11 5 6 6 12 16 16 14 17 17 5 13 13 15 18 18 13 19 19 12 20 20 15 21 21 14 22 22 108.5896 130.3822 121.0283 108.5458 131.3127 120.1415 108.4963 119.6013 131.9024 109.2697 121.8143 128.916 128.1231 126.7782 105.0986 118.4644 121.3213 120.2142 118.3784 121.5359 120.0857 121.8491 118.0867 120.0643 118.1405 120.3349 121.5245 121.2469 119.8581 118.895 119.5948 119.945 120.4602 121.1916 119.3994 119.4089 120.3336 120.0174 119.6489 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 3 3 16 16 4 4 17 17 1 1 5 5 6 6 18 18 8 8 19 19 9 9 21 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 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 6 9 6 9 7 10 7 10 12 16 12 16 7 11 7 11 14 17 14 17 2 6 2 6 1 13 1 13 2 5 2 5 15 18 15 18 13 19 13 19 15 21 15 21 12 20 12 20 14 22 14 22 10 20 10 20 11 22 11 0.0003 -180.0008 179.9997 -0.0014 0.0014 179.9985 180.0019 -0.0009 -179.9992 0.0014 0.0001 180.0007 -0.0018 -180.0003 -180.0009 0.0006 180.0004 -0.0002 -0.0007 -180.0013 180.0121 -0.0024 0.0154 -179.9991 180.0026 0.0012 -0.001 -180.0025 -180.0117 0.0026 -0.0133 180.0009 0.0 -180.0016 180.0018 0.0003 0.0004 180.0006 -180.0002 0.0 0.0003 -180.0004 180.0008 0.0002 -180.0021 -0.0015 -0.0006 179.9999 -0.0004 -180.0008 180.0012 0.0008 -0.0002 179.9993 -180.0003 -0.0009 0.0003 -179.9994 180.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.04249999999985 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.171601 0.000000 4.202440 3.561658 0.000000 5.197810 3.558393 1.478923 0.000000 2.862630 2.438808 1.431460 2.360345 0.000000 4.824633 2.433721 2.359098 1.428982 2.381973 0.000000 3.369190 1.200098 2.400090 2.398089 1.509692 1.506572 0.000000 4.730320 4.820205 1.382419 2.602037 2.446933 3.715109 3.713442 0.000000 6.570118 4.813295 2.603391 1.382170 3.716893 2.442093 3.709398 3.288463 0.000000 1.902575 3.147229 2.432555 3.664869 1.377660 3.741989 2.624584 2.827810 4.969792 0.000000 5.969949 3.117904 3.672333 2.445882 3.739739 1.379400 2.609215 4.978813 2.845752 5.077272 0.000000 4.176376 5.197645 2.399571 3.833512 2.785712 4.705855 4.276788 1.412230 4.677097 2.424571 6.054540 0.000000 2.874527 4.534495 2.792347 4.250496 2.411944 4.728038 3.871909 2.444234 5.367426 1.411386 6.105783 1.390935 0.000000 7.456612 5.180157 3.832720 2.397447 4.702956 2.775827 4.265231 4.676793 1.412934 6.045312 2.437564 6.044903 6.624864 0.000000 7.208963 4.504623 4.242197 2.785273 4.715242 2.395838 3.849958 5.360349 2.442879 6.092105 1.413018 6.618493 6.933440 1.390913 0.000000 5.817914 5.718491 2.158965 2.921928 3.442588 4.251714 4.557806 1.087717 3.133173 3.915467 5.366287 2.174040 3.425153 4.539817 5.469361 0.000000 7.105891 5.715555 2.927000 2.159969 4.257667 3.438811 4.557134 3.137492 1.087125 5.357654 3.932804 4.542940 5.477946 2.174551 3.423998 2.629749 0.000000 6.088494 2.978456 4.512304 3.441193 4.284514 2.155099 2.906269 5.869470 3.936657 5.522984 1.090906 6.828901 6.696312 3.427038 2.182839 6.354202 5.023698 0.000000 5.025347 6.284533 3.385620 4.747579 3.877267 5.732279 5.366722 2.163577 5.415052 3.413525 7.057870 1.091575 2.151059 6.818687 7.520016 2.490028 5.090981 7.872721 0.000000 2.980480 5.286400 3.883601 5.340061 3.398809 5.760777 4.783622 3.431760 6.453449 2.172469 7.131729 2.157703 1.091283 7.716148 8.005751 4.323366 6.526399 7.662253 2.480462 0.000000 8.517669 6.265704 4.746701 3.382540 5.729395 3.866519 5.354470 5.415022 2.162263 7.047295 3.424289 6.818373 7.525577 1.090714 2.153283 5.088364 2.488689 4.326171 7.494208 8.613275 0.000000 8.125957 5.250298 5.329930 3.874820 5.745110 3.381101 4.757932 6.444893 3.428343 7.116407 2.164007 7.708067 8.003731 2.154551 1.089577 6.516685 4.320372 2.501942 8.606158 9.070078 2.481064 0.000000 0.9801350 0.3050566 0.2326476 -9.93169 -9.92859 -9.92745 -9.92562 -9.92525 -9.92361 -9.92290 -9.92076 -9.91991 -0.99554 -0.83598 -0.80575 -0.76755 -0.74501 -0.70774 -0.68748 -0.67481 -0.61798 -0.59199 -0.55654 -0.53487 -0.51944 -0.47270 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1.71932 8.50335 22.22980 22.43029 22.50010 22.55826 22.58439 22.59384 22.61772 22.66116 22.69963 22.70641 22.72768 22.78898 22.80904 41.55900 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 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 -18.76867 -9.99760 -9.97230 -9.93773 -9.93214 -9.93169 -9.92859 -9.92745 -9.92562 -9.92525 -9.92361 -9.92290 -9.92076 -9.91991 -0.99554 -0.83598 -0.80575 -0.76755 -0.74501 -0.70774 -0.68748 -0.67481 -0.61798 -0.59199 -0.55654 -0.53487 -0.51944 -0.47270 -0.46996 -0.44883 -0.42027 -0.41357 -0.40586 -0.40443 -0.40016 -0.39617 -0.37952 -0.35292 -0.34838 -0.34523 -0.33897 -0.32669 -0.31583 -0.29692 -0.27148 -0.25611 -0.25021 -0.23182 -0.21906 -0.21095 -0.12009 -0.07840 -0.04599 -0.03283 -0.01853 0.00628 0.04917 0.05516 0.06374 0.08599 0.09275 0.10495 0.11256 0.11756 0.12117 0.13175 0.13524 0.15478 0.16675 0.18981 0.19400 0.19786 0.20362 0.22388 0.23385 0.24369 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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 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 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 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 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 1.21397 0.79377 1.27115 1.05080 1.34472 0.43026 0.24493 0.53201 0.02374 0.01346 0.01961 1.13245 0.85916 0.97767 0.84060 1.34404 1.10847 0.95114 0.37248 0.18242 0.32794 1.17434 0.81369 0.75793 0.42970 0.91448 0.93482 0.76543 -0.15040 -0.17409 0.21264 1.17432 0.81371 0.75566 0.42924 0.91996 0.93212 0.76992 -0.09838 -0.19800 0.21480 1.17427 0.81369 0.74702 0.45297 0.92119 0.91264 0.80374 -0.22018 -0.04344 0.21164 1.17431 0.81370 0.75135 0.45982 0.92754 0.91385 0.78658 -0.03755 -0.25699 0.23326 1.17452 0.81360 0.79215 0.29666 0.93028 0.88804 0.69984 0.37888 0.10865 0.16201 1.17431 0.81402 0.74966 0.54771 0.92411 0.94846 0.77023 0.11400 0.14789 0.23562 1.17432 0.81401 0.75065 0.54519 0.92209 0.95222 0.76476 0.03767 0.20471 0.23523 1.17443 0.81381 0.73770 0.78636 0.92775 0.83818 0.79960 0.03694 0.00739 0.26844 1.17436 0.81396 0.75453 0.57141 0.92813 0.96457 0.73407 0.06353 0.21581 0.21212 1.17441 0.81408 0.75981 0.51076 0.92611 0.94147 0.74244 0.00296 0.10894 0.23463 1.17436 0.81405 0.75603 0.51199 0.95249 0.90115 0.77330 0.17081 -0.04517 0.21927 1.17441 0.81409 0.75914 0.51298 0.93404 0.93436 0.74221 0.08951 0.02870 0.23514 1.17438 0.81413 0.75618 0.51593 0.94222 0.92073 0.75691 0.13523 -0.02571 0.24075 0.51830 0.22648 0.51923 0.22872 0.51459 0.20384 0.51626 0.24395 0.51312 0.23155 0.51756 0.24662 0.51759 0.24232 1.6999 4.4951 -0.0011 4.8058 -80.0536 -92.4495 -98.7411 -5.6826 0.0010 0.0044 10.3611 -2.0348 -8.3264 -5.6826 0.0010 0.0044 116.4451 94.1558 -0.0442 35.6505 29.5310 -0.0311 27.8179 10.6218 -0.0226 0.0060 -3092.5646 -1374.7730 -113.7111 -221.8107 -0.0906 -188.4064 -0.0133 -0.1117 -0.0720 -708.2219 -641.8886 -267.6307 -0.0023 -0.0162 -54.7874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.04249999999985 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.303184 0.000000 4.279662 3.614797 0.000000 5.295657 3.602338 1.486621 0.000000 2.945343 2.496434 1.433840 2.371703 0.000000 4.938317 2.473485 2.362721 1.423469 2.396482 0.000000 3.485513 1.259215 2.392874 2.388243 1.514099 1.504599 0.000000 4.803056 4.898344 1.403532 2.623659 2.469912 3.736987 3.730862 0.000000 6.690703 4.871775 2.635514 1.405854 3.752264 2.452026 3.720811 3.324071 0.000000 1.953549 3.228617 2.451469 3.697574 1.402528 3.783350 2.663848 2.850151 5.024717 0.000000 6.099508 3.140972 3.703626 2.469911 3.775003 1.403033 2.623834 5.027079 2.869131 5.138942 0.000000 4.234894 5.290345 2.425951 3.863848 2.819380 4.741030 4.311408 1.419795 4.721548 2.447385 6.114662 0.000000 2.905178 4.623099 2.821720 4.289123 2.444302 4.771759 3.912694 2.468378 5.426219 1.418980 6.172519 1.412812 0.000000 7.589976 5.232656 3.870510 2.427759 4.745094 2.796012 4.284261 4.720471 1.420844 6.109559 2.459725 6.098148 6.692190 0.000000 7.345478 4.537267 4.286623 2.822879 4.760149 2.420535 3.868981 5.418596 2.472042 6.162064 1.418751 6.686551 7.009687 1.416740 0.000000 5.897470 5.796358 2.183028 2.942366 3.469199 4.270023 4.574047 1.094683 3.160771 3.944786 5.410207 2.185962 3.456611 4.575278 5.522965 0.000000 7.225675 5.785901 2.965879 2.188019 4.298810 3.455603 4.575639 3.173998 1.095452 5.414741 3.964480 4.586293 5.538389 2.186163 3.460472 2.657346 0.000000 6.198633 2.966265 4.531890 3.459240 4.303589 2.172239 2.909893 5.908882 3.963798 5.568022 1.094790 6.878331 6.747762 3.460415 2.199018 6.392838 5.059195 0.000000 5.070148 6.380227 3.421574 4.787578 3.914585 5.773600 5.405339 2.182662 5.469369 3.434121 7.124974 1.095324 2.165937 6.881061 7.597191 2.515992 5.145246 7.928828 0.000000 2.987161 5.376840 3.915397 5.381025 3.433357 5.807785 4.830038 3.458465 6.514639 2.181511 7.201078 2.181468 1.093685 7.785876 8.084220 4.358063 6.589318 7.715922 2.496564 0.000000 8.656601 6.321631 4.794210 3.421051 5.778907 3.891703 5.378777 5.467766 2.178982 7.118452 3.447347 6.879408 7.600932 1.095739 2.175397 5.133795 2.507890 4.362306 7.565811 8.691054 0.000000 8.274326 5.288780 5.380327 3.917853 5.798732 3.418189 4.790303 6.507598 3.457749 7.195643 2.183255 7.781610 8.087430 2.177472 1.095102 6.572865 4.355033 2.539061 8.687976 9.156315 2.496522 0.000000 0.9625748 0.2940743 0.2252566 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= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 5356 NPrTT= 27582 LenC2= 5052 LenP2D= 17709. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 1.87D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -587.223096126471 -587.235939689535 -0.012843563065 -587.355748671097 -0.119808981562 -587.363299409914 -0.007550738816 -587.421658205173 -0.058358795259 -587.422708249100 -0.001050043928 -587.423055357407 -0.000347108307 -587.423098098589 -0.000042741181 -587.423101730100 -0.000003631511 -587.423101907514 -0.000000177414 -587.423101936218 -0.000000028704 -587.423101939485 -0.000000003267 -587.423101939559 -0.000000000074 -587.423101939609 -0.000000000050 -587.423101939621 -0.000000000012 -587.423101940 15 5.763657693129e+02 -3.050471226341e+03 1.042213053081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172674. IVT= 102249 IEndB= 102249 NGot= 402653184 MDV= 308767576 LenX= 308767576 LenY= 308739910 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.68779983e-01 1.76851886e+00 -4.46721714e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.012941986 -0.015214100 -0.000001476 -0.013094096 -0.088043298 0.000006296 0.006153723 -0.013749496 0.000002650 -0.012702990 -0.012876571 0.000002107 0.014143583 0.003917738 -0.000009174 -0.011658651 0.010482799 0.000001603 0.016340442 0.082635635 0.000002164 -0.001307826 0.010640310 -0.000000874 0.006633757 0.008223083 -0.000001669 -0.006062622 0.005451326 -0.000007826 0.010404367 -0.009625146 -0.000001409 0.001374312 0.014105161 0.000001741 -0.013177085 -0.006003198 0.000003510 0.004050461 0.015343384 0.000002797 0.007653648 -0.014385742 -0.000007408 0.001930609 0.004397888 0.000000152 -0.000304591 0.005588610 0.000002206 -0.000250421 -0.002956873 0.000002531 -0.002438444 0.001560868 0.000000560 -0.001988319 -0.000404237 0.000000119 0.003239208 0.001484436 0.000000317 0.004002922 -0.000572578 0.000001082 0.088043298 0.016495881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -587.432109606105 -587.432100356434 0.000009249671 -587.432108629603 -0.000008273169 -587.432143725346 -0.000035095743 -587.432145399242 -0.000001673896 -587.432145474993 -0.000000075750 -587.432145500371 -0.000000025379 -587.432145500544 -0.000000000172 -587.432145500665 -0.000000000121 -587.432145500665 0.000000000000 -587.432145501 10 5.756501327390e+02 -3.030556242615e+03 1.032677293073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172674. IVT= 102249 IEndB= 102249 NGot= 402653184 MDV= 308767576 LenX= 308767576 LenY= 308739910 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= 13695 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 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 -18.768284 -10.000983 -9.980363 -9.944444 -9.938062 -9.937743 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0.533406 0.536895 0.544458 0.576480 0.579158 0.591976 0.600555 0.625051 0.640006 0.661367 0.699786 0.717323 0.775206 0.790375 0.808296 0.813069 0.837204 0.845494 0.886937 0.920401 0.930750 0.950982 0.972127 0.974618 0.996379 1.034224 1.093570 1.102420 1.137278 1.145921 1.162609 1.172242 1.196813 1.224719 1.249575 1.310938 1.408192 1.447930 1.715527 8.195611 22.224299 22.427159 22.491933 22.549688 22.572824 22.586597 22.605677 22.648955 22.688427 22.695374 22.712233 22.770356 22.790879 41.553628 29.116441 15.954590 15.956283 15.952428 15.952039 15.955828 15.951366 15.954951 15.954411 15.956046 15.954708 15.954120 15.956076 15.951329 2.651576 1.499889 1.399328 1.054164 1.449860 1.586936 1.491630 1.665298 1.587956 1.565576 1.533778 1.474795 1.430754 1.296578 1.253853 1.420313 1.369934 1.442795 1.415549 1.364562 1.038931 1.215706 1.982791 1.476788 1.029350 1.523046 1.382169 1.411391 1.489429 0.938880 1.149183 0.855256 1.305540 1.053630 1.227344 2.269891 1.725452 1.390504 1.501637 1.479119 1.519715 1.734152 0.325856 0.238612 0.394872 1.211951 1.170301 1.913804 1.183458 1.849547 1.208702 1.224548 1.191607 1.184990 1.360405 1.782871 1.667709 1.164421 1.111436 1.129809 1.376913 1.716326 1.246552 1.517366 1.438182 1.602059 1.283173 1.877618 1.299002 1.324551 1.608885 1.719698 2.070110 1.367621 2.267073 1.581019 1.431608 1.933470 1.543017 1.816124 1.454096 1.751561 1.503743 2.283557 1.937777 1.804085 2.062986 1.509726 1.927062 1.426265 2.212860 1.233813 2.016497 1.360887 1.918802 1.993414 1.514603 1.529996 2.066849 2.408300 2.207330 2.566870 2.800580 2.112022 3.307824 2.851012 2.393407 2.739330 2.210607 2.634546 2.419947 2.405693 2.309412 2.456423 2.413330 2.903986 2.871449 2.899337 2.874540 2.893120 2.900154 2.925076 2.863569 2.822209 2.729181 2.752242 2.790847 2.654364 2.850566 2.949436 2.723649 3.152869 2.875842 2.884284 2.868472 5.188445 3.555261 57.408941 57.406069 57.409664 57.407017 57.403092 57.404131 57.408306 57.397640 57.387342 57.401868 57.396570 57.385672 57.381019 105.840467 5.756501327390D+02 PT669.500S 2018-03-21T00:28:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br O C C C C C C C C C C C C C H H H H H H H 0.061577 -0.096362 0.321458 0.286645 0.226473 0.234139 -0.244620 -0.425999 -0.400857 -0.390611 -0.432486 -0.215607 -0.228294 -0.224584 -0.230755 0.255225 0.252051 0.281578 0.239791 0.255328 0.235820 0.240089 0.00000 -9.93774 -9.93667 -9.93439 -9.93226 -9.93129 -9.93012 -9.92840 -9.92665 -9.92612 -0.96033 -0.83276 -0.80002 -0.76121 -0.74335 -0.70509 -0.68683 -0.67416 -0.61858 -0.59142 -0.55538 -0.53619 -0.51995 -0.47184 -0.46928 -0.44772 -0.41943 -0.41349 -0.40415 -0.39870 -0.39849 -0.39550 -0.37443 -0.34991 -0.34675 -0.33966 -0.33678 -0.32647 -0.31806 -0.29430 -0.27051 -0.25544 -0.24880 -0.23347 -0.22057 -0.21135 -0.12804 -0.08268 -0.05192 -0.04837 -0.02460 -0.00291 0.04990 0.05592 0.06121 0.08244 0.08943 0.09466 0.11072 0.11220 0.11306 0.12778 0.13096 0.14987 0.16073 0.18143 0.18702 0.19173 0.20037 0.22270 0.23116 0.23577 0.24763 0.25647 0.26762 0.26970 0.27286 0.28994 0.29283 0.30718 0.31123 0.32408 0.33745 0.33838 0.34496 0.35212 0.35792 0.35950 0.36441 0.36619 0.36737 0.37574 0.38633 0.38810 0.40103 0.41181 0.41930 0.42588 0.43276 0.44235 0.45376 0.45509 0.45884 0.47961 0.48757 0.51289 0.52335 0.53341 0.53690 0.54446 0.57648 0.57916 0.59198 0.60055 0.62505 0.64001 0.66137 0.69979 0.71732 0.77521 0.79037 0.80830 0.81307 0.83720 0.84549 0.88694 0.92040 0.93075 0.95098 0.97213 0.97462 0.99638 1.03422 1.09357 1.10242 1.13728 1.14592 1.16261 1.17224 1.19681 1.22472 1.24957 1.31094 1.40819 1.44793 1.71553 8.19561 22.22430 22.42716 22.49193 22.54969 22.57282 22.58660 22.60568 22.64896 22.68843 22.69537 22.71223 22.77036 22.79088 41.55363 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 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 -18.76828 -10.00098 -9.98036 -9.94444 -9.93806 -9.93774 -9.93667 -9.93439 -9.93226 -9.93129 -9.93012 -9.92840 -9.92665 -9.92612 -0.96033 -0.83276 -0.80002 -0.76121 -0.74335 -0.70509 -0.68683 -0.67416 -0.61858 -0.59142 -0.55538 -0.53619 -0.51995 -0.47184 -0.46928 -0.44772 -0.41943 -0.41349 -0.40415 -0.39870 -0.39849 -0.39550 -0.37443 -0.34991 -0.34675 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0.50077 -0.05210 0.55876 -0.21870 -0.57740 0.00010 0.29287 0.80761 0.10573 -0.00004 -0.18404 0.00004 -0.00007 0.47454 0.76784 0.41805 0.00076 -0.33180 -2.27000 0.00007 -0.86838 -0.21689 -0.48159 0.00007 -0.18190 -0.00031 0.76571 -0.57354 0.46165 0.32933 -0.00027 -0.92587 -0.00051 1.06794 0.00375 -0.03245 0.00003 -0.81848 -1.12881 -0.00059 0.00177 -1.30332 0.87296 -0.11563 0.88481 -2.14887 -1.91956 -0.22964 -0.09597 0.02504 1.13052 0.88154 -0.00035 -0.77361 0.37832 0.43909 0.59543 0.58349 0.01839 -0.33432 -1.01438 0.03053 -0.11635 0.18203 0.00778 -0.11598 -1.19061 -1.65241 1.64810 -1.69505 0.50087 1.25145 -1.27806 -0.84195 1.79863 1.20036 -1.44437 -2.30509 -0.04550 0.37818 -0.04099 -0.04338 -0.04165 -0.07360 -0.04050 0.01825 -0.07092 -0.00218 -0.01498 -0.03817 0.09577 0.04054 -0.02183 0.00422 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 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 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 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 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 1.21540 0.78859 1.25230 1.05568 1.34605 0.42809 0.26476 0.53959 0.02371 0.01327 0.02039 1.13256 0.85908 0.98158 0.86641 1.34556 1.06717 0.94328 0.39221 0.20644 0.34105 1.17437 0.81371 0.75611 0.45844 0.90804 0.92809 0.76359 -0.15593 -0.17390 0.21685 1.17434 0.81373 0.75426 0.44923 0.91246 0.92920 0.76795 -0.09709 -0.19393 0.21639 1.17430 0.81373 0.74643 0.47451 0.91139 0.90644 0.80324 -0.21423 -0.08529 0.21538 1.17432 0.81374 0.75047 0.47183 0.91955 0.91245 0.78714 -0.04175 -0.25502 0.23496 1.17460 0.81364 0.78973 0.34685 0.91946 0.86996 0.68664 0.39295 0.09213 0.17678 1.17435 0.81404 0.74957 0.55934 0.91799 0.94041 0.76539 0.11124 0.14588 0.23822 1.17436 0.81403 0.75050 0.55682 0.91270 0.94510 0.76022 0.03376 0.19984 0.23902 1.17451 0.81383 0.73890 0.78781 0.90956 0.82158 0.79218 0.03340 0.03060 0.26220 1.17439 0.81398 0.75504 0.57822 0.91728 0.96189 0.72903 0.06665 0.20957 0.21327 1.17444 0.81410 0.76001 0.52263 0.92101 0.93397 0.73795 0.00435 0.10933 0.23766 1.17440 0.81408 0.75657 0.52451 0.94957 0.89233 0.76858 0.16715 -0.04921 0.22496 1.17445 0.81411 0.75938 0.52543 0.92951 0.92489 0.73653 0.08526 0.03079 0.23891 1.17442 0.81415 0.75617 0.52917 0.93870 0.91059 0.75188 0.12998 -0.02171 0.24472 0.51486 0.23297 0.51535 0.23794 0.51200 0.20511 0.51414 0.24730 0.51142 0.23240 0.51500 0.25190 0.51471 0.24706 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 Br O C C C C C C C C C C C C C H H H H H H H 0.052158 -0.135346 0.310638 0.273453 0.254081 0.232302 -0.262739 -0.416422 -0.386358 -0.364588 -0.419323 -0.215453 -0.222932 -0.219247 -0.228073 0.252168 0.246705 0.282888 0.238561 0.256186 0.233103 0.238237 0.00000 7.06184655e-01 1.92729849e+00 3.06110265e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7949 4.8987 0.0008 5.2172 -79.0569 -93.2295 -99.3907 -6.0285 0.0005 -0.0001 11.5022 -2.6704 -8.8317 -6.0285 0.0005 -0.0001 121.6182 99.8114 -0.0321 36.7950 31.0770 -0.0044 29.1921 11.3580 -0.0011 0.0009 -3168.2350 -1409.8835 -115.1659 -230.6195 -0.0457 -198.5279 -0.0583 -0.0736 -0.0668 -725.2894 -664.1672 -274.1791 -0.0091 -0.0204 -57.9355 0 -587.4321455 9.085E-9 1.409E-4 8.5515738,-1.9854117,-6.5661621,-4.4820504,0.0003433,-0.0000691 C01 [X(C13H7Br1O1)] 0.7061847 1.9272985 0.0003061 @ 0.000118511 0.000074389 -0.000000515 0.000060200 0.000036537 0.000011486 -0.000015837 0.000459818 0.000000483 0.000143155 0.000362111 -0.000001796 0.000068821 -0.000626192 0.000012607 -0.000081101 -0.000448948 0.000011637 -0.000122112 0.000264095 -0.000031819 0.000074615 -0.000121936 -0.000001609 -0.000006451 -0.000033342 -0.000000863 -0.000206275 -0.000077634 0.000000321 0.000131983 0.000134301 0.000001764 -0.000164869 -0.000079174 -0.000000688 0.000223466 0.000102296 -0.000000225 -0.000048055 0.000004731 -0.000000745 -0.000086825 -0.000057942 -0.000000608 0.000016548 -0.000026570 0.000000491 -0.000038436 -0.000021396 0.000000404 -0.000078951 -0.000024702 -0.000000740 -0.000002232 -0.000004603 0.000000389 -0.000010996 0.000060113 -0.000000182 0.000018419 -0.000039178 0.000000598 0.000006423 0.000063225 -0.000000390 252.04249999999985 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000277068 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C13H7BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.04249999999985 0 1 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30033.inp" -scrdir="/scratch/" chk=000277068-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 000277068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000685 0.000159 0.004690 0.001392 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.055645e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 834.7966705334 165 383 165 50 50 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 22 22 22 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 0 252.04249999999985 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.303185 0.000000 4.279662 3.614798 0.000000 5.295657 3.602338 1.486620 0.000000 2.945343 2.496434 1.433841 2.371703 0.000000 4.938317 2.473485 2.362722 1.423470 2.396482 0.000000 3.485513 1.259215 2.392875 2.388243 1.514099 1.504599 0.000000 4.803055 4.898344 1.403531 2.623658 2.469912 3.736986 3.730861 0.000000 6.690703 4.871775 2.635513 1.405854 3.752264 2.452026 3.720811 3.324071 0.000000 1.953549 3.228617 2.451470 3.697574 1.402529 3.783351 2.663848 2.850151 5.024718 0.000000 6.099508 3.140972 3.703626 2.469911 3.775002 1.403033 2.623833 5.027079 2.869131 5.138942 0.000000 4.234894 5.290344 2.425951 3.863848 2.819380 4.741029 4.311408 1.419795 4.721548 2.447385 6.114661 0.000000 2.905178 4.623099 2.821720 4.289123 2.444303 4.771760 3.912695 2.468378 5.426219 1.418981 6.172519 1.412812 0.000000 7.589976 5.232657 3.870509 2.427759 4.745094 2.796012 4.284261 4.720471 1.420843 6.109560 2.459725 6.098148 6.692190 0.000000 7.345478 4.537267 4.286623 2.822879 4.760149 2.420535 3.868981 5.418596 2.472042 6.162064 1.418751 6.686550 7.009687 1.416740 0.000000 5.897470 5.796358 2.183028 2.942366 3.469199 4.270024 4.574047 1.094684 3.160771 3.944787 5.410207 2.185962 3.456612 4.575278 5.522965 0.000000 7.225674 5.785901 2.965878 2.188019 4.298809 3.455603 4.575639 3.173998 1.095452 5.414741 3.964480 4.586292 5.538389 2.186163 3.460472 2.657346 0.000000 6.198634 2.966265 4.531890 3.459240 4.303589 2.172238 2.909893 5.908882 3.963798 5.568023 1.094790 6.878331 6.747762 3.460415 2.199018 6.392838 5.059195 0.000000 5.070147 6.380227 3.421574 4.787578 3.914585 5.773600 5.405339 2.182663 5.469369 3.434122 7.124974 1.095324 2.165936 6.881061 7.597191 2.515993 5.145246 7.928828 0.000000 2.987161 5.376840 3.915398 5.381024 3.433357 5.807785 4.830038 3.458464 6.514639 2.181511 7.201078 2.181468 1.093685 7.785875 8.084220 4.358063 6.589317 7.715922 2.496563 0.000000 8.656601 6.321631 4.794209 3.421051 5.778907 3.891703 5.378777 5.467766 2.178982 7.118453 3.447348 6.879407 7.600932 1.095739 2.175397 5.133795 2.507891 4.362306 7.565811 8.691054 0.000000 8.274326 5.288780 5.380327 3.917853 5.798732 3.418189 4.790303 6.507598 3.457749 7.195643 2.183255 7.781610 8.087430 2.177472 1.095102 6.572865 4.355034 2.539061 8.687977 9.156315 2.496522 0.000000 C13H7BrO 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 0 252.04249999999985 AuxInfo=1/0/N:14,15,12,9,11,8,13,4,3,6,10,5,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:22BrO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s4;s2s5s6;s3;s4;s1s5;s6;s8;s10s12;s9;s11s14;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9625749 0.2940743 0.2252566 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= 5356 NPrTT= 27582 LenC2= 5052 LenP2D= 17709. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 1.87D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -587.242548204215 -587.197820928214 0.044727276002 -587.339257320094 -0.141436391880 -587.364775362407 -0.025518042313 -587.426765582131 -0.061990219724 -587.431071903538 -0.004306321407 -587.432090047473 -0.001018143935 -587.432172314925 -0.000082267453 -587.432183456873 -0.000011141947 -587.432184468438 -0.000001011566 -587.432184603095 -0.000000134656 -587.432184622878 -0.000000019783 -587.432184623459 -0.000000000582 -587.432184623714 -0.000000000255 -587.432184623722 -0.000000000008 -587.432184623727 -0.000000000005 -587.432184624 16 5.756498623619e+02 -3.030555518436e+03 1.032676800917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=96172942. IVT= 102517 IEndB= 102517 NGot= 402653184 MDV= 308767308 LenX= 308767308 LenY= 308739642 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652795 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=96077266. 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 67 vectors produced by pass 0 Test12= 8.33D-15 1.45D-09 XBig12= 7.41D+02 1.29D+01. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.33D-15 1.45D-09 XBig12= 1.41D+02 1.97D+00. 66 vectors produced by pass 2 Test12= 8.33D-15 1.45D-09 XBig12= 1.10D+00 1.90D-01. 66 vectors produced by pass 3 Test12= 8.33D-15 1.45D-09 XBig12= 1.05D-03 3.47D-03. 60 vectors produced by pass 4 Test12= 8.33D-15 1.45D-09 XBig12= 1.98D-07 5.22D-05. 15 vectors produced by pass 5 Test12= 8.33D-15 1.45D-09 XBig12= 2.54D-11 6.20D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.45D-09 XBig12= 3.43D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 342 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.914 -6.958 184.663 0.010 0.009 56.493 500.053 6.936 442.017 0.028 0.034 83.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1049.900S 2018-03-21T00:32:44.000+01:00 -18.76829 -10.00099 -9.98037 -9.94446 -9.93807 -9.93776 -9.93668 -9.93439 -9.93228 -9.93128 -9.93011 -9.92840 -9.92666 -9.92612 -0.96034 -0.83277 -0.80003 -0.76121 -0.74336 -0.70509 -0.68684 -0.67416 -0.61859 -0.59143 -0.55538 -0.53619 -0.51996 -0.47185 -0.46929 -0.44772 -0.41943 -0.41349 -0.40416 -0.39871 -0.39850 -0.39551 -0.37444 -0.34992 -0.34676 -0.33966 -0.33678 -0.32647 -0.31807 -0.29431 -0.27051 -0.25545 -0.24881 -0.23347 -0.22057 -0.21136 -0.12805 -0.08268 -0.05192 -0.04838 -0.02461 -0.00292 0.04993 0.05601 0.06116 0.08243 0.08941 0.09466 0.11072 0.11220 0.11306 0.12778 0.13096 0.14987 0.16073 0.18144 0.18701 0.19174 0.20038 0.22267 0.23116 0.23575 0.24760 0.25647 0.26758 0.26969 0.27273 0.28994 0.29283 0.30720 0.31122 0.32405 0.33744 0.33836 0.34494 0.35211 0.35792 0.35949 0.36440 0.36620 0.36736 0.37576 0.38632 0.38813 0.40103 0.41178 0.41922 0.42587 0.43282 0.44235 0.45374 0.45507 0.45881 0.47965 0.48756 0.51289 0.52336 0.53340 0.53689 0.54445 0.57651 0.57918 0.59197 0.60056 0.62504 0.64000 0.66140 0.69978 0.71733 0.77521 0.79038 0.80829 0.81306 0.83721 0.84550 0.88693 0.92041 0.93073 0.95094 0.97210 0.97462 0.99635 1.03420 1.09357 1.10245 1.13725 1.14593 1.16265 1.17220 1.19681 1.22470 1.24951 1.31094 1.40819 1.44793 1.71552 8.19561 22.22429 22.42715 22.49193 22.54968 22.57282 22.58659 22.60567 22.64895 22.68842 22.69537 22.71222 22.77035 22.79087 41.55362 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 Br O C C C C C C C C C C C C C H H H H H H H 0.052083 -0.135406 0.310444 0.273592 0.253795 0.232052 -0.262482 -0.416378 -0.386362 -0.364351 -0.419221 -0.215444 -0.222921 -0.219231 -0.228071 0.252200 0.246720 0.282866 0.238571 0.256203 0.233102 0.238238 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 Br O C C C C C C C C C C C C C 0.052083 -0.135406 0.310444 0.273592 0.253795 0.232052 -0.262482 -0.164177 -0.139642 -0.364351 -0.136355 0.023127 0.033282 0.013871 0.010167 0.00000 1.19812184e+00 1.66673321e+00 3.05329028e-04 2.52913939e+02 -6.95839156e+00 1.84662919e+02 9.90192107e-03 8.77250638e-03 5.64926513e+01 -6.4007 -0.0008 -0.0005 0.0005 7.7317 10.2831 56.7956 107.9917 116.6574 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 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 56.7945 107.9872 116.6502 145.0231 191.2328 221.5370 271.6394 272.8207 313.2348 413.7126 420.9174 441.3206 496.4911 519.1374 556.7554 582.9287 629.9449 648.1467 669.4185 742.1538 747.2386 768.7977 782.7790 806.2938 840.4747 898.4834 900.2717 911.8101 969.5434 983.9105 999.0074 1005.0856 1029.6689 1050.9444 1081.7498 1126.2615 1147.8390 1169.3619 1185.4429 1201.0036 1263.2271 1293.1600 1366.6837 1383.5607 1427.3310 1443.2441 1451.5165 1472.1313 1571.2526 1593.3559 1604.2815 1613.8146 1637.7720 3130.6203 3138.9289 3143.6512 3154.1070 3156.7808 3169.2403 3175.4998 9.8711 4.2713 11.8486 5.9794 4.6613 6.6727 12.3054 4.9628 7.1911 3.3914 7.2414 4.0131 4.0003 6.1892 8.6465 4.0503 7.3424 7.0357 4.0293 6.5963 1.7312 1.4623 6.8009 1.9292 4.1364 7.4504 1.4699 1.4751 1.4461 1.3622 1.3562 4.2418 2.8020 2.4261 2.3938 2.3395 1.9073 1.1941 1.7607 1.5369 2.1826 1.7144 9.2157 2.5197 2.3185 3.5471 2.5564 4.3705 7.5634 7.6960 7.1443 7.7878 10.9499 1.0864 1.0871 1.0901 1.0946 1.0936 1.1003 1.0977 0.0188 0.0293 0.0950 0.0741 0.1004 0.1929 0.5350 0.2176 0.4157 0.3420 0.7559 0.4605 0.5810 0.9828 1.5791 0.8109 1.7167 1.7414 1.0638 2.1406 0.5695 0.5092 2.4552 0.7390 1.7216 3.5437 0.7019 0.7225 0.8009 0.7770 0.7975 2.5247 1.7503 1.5788 1.6504 1.7485 1.4806 0.9621 1.4578 1.3061 2.0521 1.6892 10.1418 2.8418 2.7830 4.3531 3.1733 5.5805 11.0017 11.5118 10.8335 11.9501 17.3048 6.2733 6.3111 6.3473 6.4160 6.4210 6.5111 6.5218 2.0593 1.9453 0.3510 0.0431 0.2454 0.1529 4.7799 0.1773 1.0783 0.0458 1.1576 4.9887 0.6563 4.4894 3.0378 5.7812 8.2914 15.5230 15.0173 10.9625 2.1707 126.8460 32.3389 19.5397 3.0873 38.0885 0.0295 0.8696 3.6728 1.1360 0.0368 10.6652 19.1431 5.7918 25.0985 22.3230 7.6287 7.7409 22.0249 36.2467 29.4980 9.9358 4.4367 1.7502 69.2886 10.0124 10.9459 6.7234 79.9657 137.4588 2.6564 86.6661 82.4732 2.3429 5.0378 4.4515 8.7339 14.7497 30.3590 10.9993 35 8 6 6 6 6 6 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