Gaussian 09 GINC-KIMIK2020 CBGUSER 000190544 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 319.93579999999986 0 1 AuxInfo=1/0/N:14,15,9,11,13,10,5,12,7,6,4,8,2,1,3/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/rA:21BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s5;s6;s7;s2s8;s10s12;s9;s11s14;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9266.inp" -scrdir="/scratch/" chk=000190544.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 000190544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 14 15 8 12 6 7 5 6 8 7 9 10 11 12 14 16 13 17 15 18 13 19 15 20 21 1.8981 1.9025 1.4021 1.4135 1.4541 1.4331 1.3922 1.4284 1.3934 1.389 1.3873 1.4028 1.4006 1.0896 1.3979 1.0881 1.4003 1.0861 1.4046 1.0939 1.4039 1.0899 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 4 4 7 3 3 4 3 3 5 1 1 4 5 5 14 6 6 13 7 7 15 2 2 8 10 10 12 9 9 15 11 11 14 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 7 6 8 8 7 9 9 4 10 10 5 11 11 4 12 12 14 16 16 13 17 17 15 18 18 8 13 13 12 19 19 15 20 20 14 21 21 104.7163 105.6464 136.2926 118.061 105.7971 135.7925 118.4104 112.0335 124.0274 123.9391 111.8066 124.0067 124.1867 120.4252 120.8529 118.722 118.3621 120.9794 120.6586 116.4445 121.5593 121.9962 115.8206 121.8513 122.3281 120.2274 117.9641 121.8085 121.025 119.1847 119.7903 121.7262 119.1556 119.1183 121.494 119.1235 119.3825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 3 3 4 4 3 3 5 5 1 1 4 4 5 5 16 16 6 6 17 17 7 7 18 18 2 2 8 8 9 9 20 20 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 6 6 7 7 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 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 4 10 5 11 7 9 7 9 3 10 3 10 1 12 1 12 3 11 3 11 14 16 14 16 13 17 13 17 15 18 15 18 2 13 2 13 15 20 15 20 12 19 12 19 14 21 14 21 10 19 10 19 11 21 11 21 0.0001 179.9971 -0.0003 179.9977 -0.0004 179.9972 -179.9925 0.0051 0.0002 -179.9969 179.994 -0.003 -0.0189 179.9926 179.9897 0.0012 0.0005 -179.9976 -179.9977 0.0043 -179.9959 -0.0032 0.0015 179.9942 -179.9955 0.0085 0.0012 -179.9948 179.9976 -0.0013 -0.0045 179.9966 0.006 -179.9861 179.9945 0.0023 -0.0067 179.9977 -179.9994 0.005 0.0024 -179.9907 179.9984 0.0053 -0.0008 -179.9978 179.998 0.0011 -179.9966 -0.0036 -0.0043 179.9888 0.0066 -179.9965 -179.9978 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 5050 NPrTT= 25503 LenC2= 4802 LenP2D= 16864. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 4.30D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01647 0.01709 0.01814 0.01835 0.01899 0.01941 0.02040 0.02055 0.02067 0.02067 0.02074 0.02076 0.02126 0.02132 0.02156 0.02158 0.02178 0.02179 0.14749 0.16000 0.16000 0.16000 0.16012 0.16086 0.18256 0.18721 0.20736 0.22074 0.22715 0.23193 0.24634 0.24790 0.24982 0.25000 0.25498 0.30654 0.33246 0.34436 0.34703 0.34820 0.34938 0.35024 0.35215 0.35275 0.38096 0.41705 0.42207 0.42504 0.42906 0.43793 0.43939 0.45094 0.45881 0.46307 0.47087 0.48316 0.51657 RFO step: Lambda=-1.47305856D-06. 1 2 0.00058021 0.00000020 0.00000015 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 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 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 3.68133 3.69236 2.66565 2.68154 2.76939 2.70293 2.67793 2.69817 2.67745 2.64234 2.64371 2.67513 2.66824 2.06451 2.66497 2.06389 2.67212 2.06561 2.68331 2.06555 2.68652 2.06907 2.06947 1.83938 1.85029 2.37597 2.05692 1.84792 2.37147 2.06380 1.94401 2.17166 2.16752 1.94317 2.17131 2.16870 2.08745 2.11918 2.07655 2.07046 2.10962 2.10310 2.03806 2.12315 2.12198 2.03128 2.11840 2.13350 2.12593 2.04157 2.11569 2.11162 2.09321 2.07835 2.11943 2.08182 2.08194 2.11270 2.08232 2.08816 0.00000 3.14158 0.00000 -3.14159 -0.00001 3.14159 -3.14158 0.00001 0.00001 -3.14158 3.14159 0.00000 -0.00002 3.14157 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14158 -0.00001 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00009 0.00016 0.00032 0.00002 0.00015 -0.00006 0.00046 -0.00003 0.00024 0.00003 0.00017 -0.00018 -0.00008 -0.00008 -0.00009 -0.00001 -0.00007 -0.00002 0.00030 -0.00004 0.00005 0.00002 -0.00001 -0.00002 -0.00005 0.00019 -0.00014 0.00010 0.00004 -0.00013 0.00000 -0.00012 0.00012 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00002 0.00007 -0.00007 0.00000 0.00003 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00011 -0.00012 0.00001 -0.00004 0.00009 -0.00005 0.00001 0.00006 -0.00007 -0.00001 0.00007 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 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 0.00052 0.00084 0.00090 0.00009 0.00028 -0.00026 0.00109 -0.00019 0.00063 0.00010 0.00042 -0.00073 -0.00027 -0.00024 -0.00027 -0.00002 -0.00024 -0.00005 0.00082 -0.00013 0.00021 0.00006 -0.00003 -0.00015 -0.00016 0.00083 -0.00067 0.00031 0.00017 -0.00048 0.00006 -0.00059 0.00053 -0.00005 -0.00017 0.00022 -0.00004 -0.00018 0.00022 0.00028 -0.00046 0.00018 0.00007 -0.00023 0.00016 0.00008 -0.00032 0.00024 0.00041 -0.00061 0.00020 -0.00035 0.00075 -0.00040 0.00004 0.00039 -0.00043 -0.00014 0.00048 -0.00034 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00050 0.00081 0.00103 0.00013 0.00010 -0.00042 0.00102 -0.00032 0.00061 0.00011 0.00044 -0.00093 -0.00038 -0.00022 -0.00035 -0.00002 -0.00035 -0.00005 0.00091 -0.00014 0.00026 0.00005 -0.00004 -0.00022 -0.00008 0.00079 -0.00071 0.00033 0.00010 -0.00043 0.00001 -0.00060 0.00059 -0.00004 -0.00018 0.00022 -0.00030 0.00006 0.00025 0.00022 -0.00053 0.00031 0.00007 -0.00020 0.00013 0.00007 -0.00034 0.00028 0.00054 -0.00081 0.00026 -0.00046 0.00090 -0.00044 0.00009 0.00038 -0.00047 -0.00016 0.00050 -0.00034 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.68184 3.69318 2.66667 2.68168 2.76949 2.70251 2.67896 2.69785 2.67806 2.64244 2.64415 2.67420 2.66786 2.06429 2.66462 2.06387 2.67176 2.06556 2.68422 2.06541 2.68678 2.06912 2.06943 1.83916 1.85022 2.37676 2.05621 1.84825 2.37157 2.06337 1.94402 2.17106 2.16811 1.94313 2.17113 2.16892 2.08715 2.11924 2.07680 2.07068 2.10909 2.10342 2.03813 2.12295 2.12210 2.03135 2.11806 2.13378 2.12647 2.04076 2.11596 2.11116 2.09411 2.07791 2.11951 2.08220 2.08147 2.11254 2.08282 2.08783 0.00000 3.14159 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000457 0.000084 0.002614 0.000580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.413954e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 14 15 8 12 6 7 5 6 8 7 9 10 11 12 14 16 13 17 15 18 13 19 15 20 21 1.9481 1.9539 1.4106 1.419 1.4655 1.4303 1.4171 1.4278 1.4168 1.3983 1.399 1.4156 1.412 1.0925 1.4102 1.0922 1.414 1.0931 1.4199 1.093 1.4216 1.0949 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 6 5 5 6 4 4 7 3 3 4 3 3 5 1 1 4 5 5 14 6 6 13 7 7 15 2 2 8 10 10 12 9 9 15 11 11 14 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 7 6 8 8 7 9 9 4 10 10 5 11 11 4 12 12 14 16 16 13 17 17 15 18 18 8 13 13 12 19 19 15 20 20 14 21 21 105.3889 106.014 136.133 117.853 105.878 135.875 118.247 111.3834 124.4268 124.1899 111.3357 124.4071 124.2572 119.6021 121.4202 118.9777 118.6288 120.8723 120.4988 116.7722 121.6475 121.5803 116.3839 121.3754 122.2408 121.8067 116.9731 121.2202 120.9871 119.9322 119.0807 121.4342 119.2794 119.2864 121.0489 119.3081 119.643 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 7 7 6 6 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 3 3 4 4 3 3 5 5 1 1 4 4 5 5 16 16 6 6 17 17 7 7 18 18 2 2 8 8 9 9 20 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 6 6 7 7 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 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 4 10 5 11 7 9 7 9 3 10 3 10 1 12 1 12 3 11 3 11 14 16 14 16 13 17 13 17 15 18 15 18 2 13 2 13 15 20 15 20 12 19 12 19 14 21 14 21 10 19 10 19 11 21 11 -0.0003 179.9995 0.0 180.0002 -0.0004 -180.0001 -179.9995 0.0008 0.0004 180.0006 179.9997 -0.0001 -0.0012 -180.0013 179.9998 -0.0003 0.0003 180.0001 180.0 -0.0002 -180.0003 -0.0001 0.0001 -179.9997 -179.9994 0.0005 0.0004 -179.9997 -180.0001 -0.0002 0.0001 -179.9999 0.0008 -179.9997 180.0009 0.0004 0.0001 180.0 179.9999 -0.0002 -0.0003 179.9996 -180.0002 -0.0002 0.0001 -180.0001 180.0001 0.0 -180.0006 -0.0005 0.0 -180.0 -0.0002 -180.0 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 319.93579999999986 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0.79603 1.38850 0.92427 1.35389 0.52383 0.15586 0.53632 0.00854 0.00813 0.01887 1.21349 0.79333 1.02799 1.28013 1.35839 0.23899 0.43095 0.54487 0.00961 0.01702 0.01849 1.13237 0.85926 0.95473 0.90306 0.99152 1.17231 1.26312 0.18312 0.32798 0.45612 1.17423 0.81379 0.74985 0.39752 0.92350 0.90106 0.82935 -0.15187 -0.19759 0.21023 1.17425 0.81382 0.75244 0.40418 0.89759 0.92904 0.82285 -0.12638 -0.12768 0.22994 1.17438 0.81378 0.77178 0.32829 0.81508 0.90378 0.83984 -0.03383 0.01043 0.20090 1.17440 0.81375 0.77233 0.34295 0.91125 0.80480 0.83722 -0.08560 0.07058 0.20519 1.17437 0.81385 0.72784 0.79234 0.94019 0.79297 0.85109 0.04089 -0.06123 0.26684 1.17434 0.81397 0.75243 0.55045 0.92806 0.94631 0.75736 0.07524 0.13810 0.22515 1.17429 0.81411 0.74875 0.54338 0.90849 0.95634 0.78837 0.03358 0.16874 0.23727 1.17429 0.81411 0.74850 0.54353 0.91352 0.95360 0.78621 0.07520 0.11541 0.23825 1.17440 0.81394 0.73785 0.69650 0.81664 0.90598 0.85210 -0.05134 0.04068 0.26586 1.17436 0.81407 0.75422 0.51877 0.94936 0.89937 0.77611 0.10891 -0.04675 0.21940 1.17437 0.81412 0.75356 0.51997 0.92249 0.93451 0.76792 0.03285 0.08940 0.24644 1.17439 0.81413 0.75612 0.52777 0.94719 0.91308 0.75519 0.14098 -0.05798 0.24083 0.51392 0.22858 0.51178 0.21815 0.51406 0.22116 0.51117 0.23099 0.51761 0.24839 0.51712 0.24664 1.7600 -0.8662 0.0000 1.9616 -95.1285 -96.8288 -108.9124 6.5638 -0.0014 -0.0001 5.1614 3.4611 -8.6225 6.5638 -0.0014 -0.0001 210.3901 -98.5881 -0.0215 51.4636 -48.8470 -0.0083 51.4689 -36.7669 -0.0038 -0.0007 -4069.4064 -1442.6602 -131.4035 243.3953 0.0688 266.7749 -0.0636 0.1133 -0.0812 -901.8724 -807.5834 -300.0859 -0.0260 0.0251 70.2186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.93579999999986 AuxInfo=1/0/N:14,15,9,11,13,10,5,12,7,6,4,8,2,1,3/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/rA:21BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s5;s6;s7;s2s8;s10s12;s9;s11s14;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.460991 0.000000 5.256730 6.128616 0.000000 2.920709 4.268535 2.346682 0.000000 3.502252 5.625545 2.350860 1.465496 0.000000 4.247418 4.723236 1.410599 1.430331 2.313020 0.000000 4.873972 6.550632 1.419012 2.308955 1.427811 2.250720 0.000000 1.948079 2.955911 3.658078 1.417102 2.674011 2.438852 3.718795 0.000000 3.562811 6.388887 3.666152 2.671342 1.416845 3.722023 2.441505 3.504201 0.000000 4.827828 4.230722 2.484980 2.499743 3.666980 1.398265 3.605874 2.879755 5.051032 0.000000 5.985237 7.928143 2.492851 3.664497 2.498928 3.605253 1.398992 5.050331 2.887332 4.906847 0.000000 2.945208 1.953914 4.174908 2.440473 3.881059 2.771306 4.653130 1.415616 4.875128 2.463116 6.045762 0.000000 4.278618 2.889785 3.726052 2.838270 4.263086 2.391730 4.609696 2.470626 5.504315 1.410240 5.987491 1.419945 0.000000 4.941707 7.784978 4.180591 3.872882 2.432730 4.650780 2.769177 4.870335 1.411974 6.042100 2.468638 6.205324 6.694336 0.000000 5.986241 8.456100 3.734392 4.257336 2.832412 4.608758 2.390565 5.501353 2.471529 5.986768 1.414023 6.696448 6.898853 1.421644 0.000000 2.892460 6.083540 4.538540 3.030522 2.188494 4.315990 3.443758 3.424484 1.092489 5.527153 3.979744 4.839944 5.719459 2.180131 3.460290 0.000000 5.919927 5.077560 2.778652 3.487883 4.484317 2.179568 4.116575 3.971872 5.898157 1.092164 5.268737 3.460408 2.189703 6.751243 6.493322 6.477361 0.000000 6.987709 8.677990 2.780097 4.478128 3.485577 4.109544 2.178147 5.892800 3.980271 5.262289 1.093074 6.748781 6.486947 3.470642 2.200771 5.072726 5.407102 0.000000 5.117170 2.944335 4.642147 3.930996 5.353987 3.391975 5.638043 3.449635 6.595065 2.172975 6.995832 2.172493 1.093044 7.785994 7.959701 6.781083 2.527657 7.422122 0.000000 5.394373 8.489983 5.275223 4.810557 3.425141 5.698283 3.863954 5.657414 2.169024 7.079260 3.451208 7.040654 7.648692 1.094905 2.177787 2.501956 7.822582 4.367618 8.741532 0.000000 7.010632 9.550006 4.648210 5.349790 3.927363 5.636183 3.389725 6.594706 3.455259 6.994085 2.171351 7.789701 7.959633 2.181831 1.095117 4.353541 7.426728 2.533403 9.010095 2.498886 0.000000 0.7052499 0.2257933 0.1710347 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= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 5050 NPrTT= 25503 LenC2= 4798 LenP2D= 16796. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 4.71D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 162 162 162 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -561.957815431567 -561.998105680733 -0.040290249166 -562.105457094666 -0.107351413933 -561.847366205763 0.258090888902 -562.113566349753 -0.266200143989 -562.142759815269 -0.029193465516 -562.143012380382 -0.000252565113 -562.143021756346 -0.000009375964 -562.143023622081 -0.000001865735 -562.143023909344 -0.000000287263 -562.143023923682 -0.000000014337 -562.143023928762 -0.000000005080 -562.143023928856 -0.000000000094 -562.143023928877 -0.000000000021 -562.143023928878 -0.000000000001 -562.143023929 15 5.422449262313e+02 -2.963238591485e+03 1.025853686232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884443. IVT= 101248 IEndB= 101248 NGot= 939524096 MDV= 847885634 LenX= 847885634 LenY= 847858297 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.92430123e-01 -3.40778371e-01 1.10016490e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.003254246 0.019741501 -0.000001181 -0.020283729 0.006712930 -0.000000748 0.001692695 0.000670325 0.000002972 0.012049662 -0.014584886 -0.000011482 -0.005245951 -0.014353437 0.000001812 -0.001604955 0.002687324 -0.000005901 -0.002696101 -0.000863121 0.000005869 -0.005134268 -0.002191873 0.000008685 0.000914527 0.013783900 -0.000009963 0.003611274 -0.006093884 0.000004152 0.000374421 -0.005331240 -0.000001355 0.000421131 -0.000654285 0.000005997 -0.009808882 -0.008313157 0.000002708 0.003880778 0.011063024 0.000008771 0.012886315 -0.001645264 -0.000005631 -0.000451304 0.001812475 0.000003432 -0.000241353 -0.002679245 -0.000001607 0.001582300 -0.004282817 -0.000000438 -0.000292657 0.001608685 -0.000005944 0.002043792 0.002900635 -0.000000534 0.003048058 0.000012409 0.000000387 0.020283729 0.006040074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -562.147912058816 -562.147918843593 -0.000006784777 -562.147916325156 0.000002518437 -562.147921644248 -0.000005319091 -562.147921755540 -0.000000111293 -562.147921772834 -0.000000017294 -562.147921775305 -0.000000002471 -562.147921775462 -0.000000000157 -562.147921775471 -0.000000000009 -562.147921775476 -0.000000000005 -562.147921775 10 5.417092172759e+02 -2.946199257519e+03 1.017648798812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884443. IVT= 101248 IEndB= 101248 NGot= 939524096 MDV= 847885634 LenX= 847885634 LenY= 847858297 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.839378 -9.988201 -9.987913 -9.981394 -9.980278 -9.951360 -9.940323 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0.428270 0.601029 0.208357 1.021269 0.817697 0.744963 1.000317 1.293220 1.397671 1.852268 1.420106 1.149287 1.225320 1.510556 1.221233 2.108196 1.203342 1.434261 1.511237 0.903192 0.983958 1.604605 1.324236 1.238722 1.569363 1.515973 1.281791 1.844018 1.523849 1.336327 1.320208 2.109867 1.366655 1.575475 1.772373 1.607737 1.655439 1.428011 1.467447 1.612137 1.453112 1.778965 2.284153 1.513148 2.326879 1.997222 1.667848 1.309673 2.128388 1.323694 1.649849 1.353313 2.237084 1.890768 1.777900 1.045656 1.549570 2.168408 1.493332 2.836716 2.659891 2.163259 2.372345 3.087619 1.946599 2.525007 2.329632 2.351223 2.285049 2.698174 2.229152 2.405210 2.304752 2.263838 2.905410 2.933070 2.844424 2.920151 2.809802 2.862812 2.951298 2.990628 2.888691 2.869461 2.680391 2.927511 2.708608 2.625126 3.115554 2.761058 2.904657 2.896303 5.476431 3.375278 3.755581 57.402409 57.404871 57.405695 57.404008 57.410034 57.401593 57.395345 57.390950 57.396439 57.393458 57.379422 57.377361 105.841371 5.417092172759D+02 PT651.300S 2017-10-18T10:08:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br O C C C C C C C C C C C C H H H H H H 0.072071 0.066738 -0.243583 0.349922 0.229952 0.175583 0.153134 -0.339146 -0.361415 -0.373307 -0.362625 -0.252615 -0.167822 -0.255631 -0.211698 0.257499 0.270074 0.264782 0.257843 0.233999 0.236244 0.00000 -9.95136 -9.94032 -9.93964 -9.93667 -9.92680 -9.92592 -9.92513 -9.91988 -1.03055 -0.82987 -0.79848 -0.76847 -0.76685 -0.73015 -0.70086 -0.67814 -0.67606 -0.60399 -0.57609 -0.55773 -0.54450 -0.49593 -0.48361 -0.46185 -0.42823 -0.42279 -0.41928 -0.41289 -0.40816 -0.40214 -0.36806 -0.36091 -0.35780 -0.34349 -0.33335 -0.33143 -0.31449 -0.29535 -0.28608 -0.27781 -0.26397 -0.25145 -0.23998 -0.22025 -0.21482 -0.08613 -0.07911 -0.05830 -0.04305 -0.03298 -0.02442 0.02594 0.04124 0.04464 0.04866 0.06194 0.06442 0.07282 0.07386 0.09546 0.11197 0.11813 0.12544 0.13152 0.14617 0.15365 0.15934 0.17328 0.19265 0.20221 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83938 -9.98820 -9.98791 -9.98139 -9.98028 -9.95136 -9.94032 -9.93964 -9.93667 -9.92680 -9.92592 -9.92513 -9.91988 -1.03055 -0.82987 -0.79848 -0.76847 -0.76685 -0.73015 -0.70086 -0.67814 -0.67606 -0.60399 -0.57609 -0.55773 -0.54450 -0.49593 -0.48361 -0.46185 -0.42823 -0.42279 -0.41928 -0.41289 -0.40816 -0.40214 -0.36806 -0.36091 -0.35780 -0.34349 -0.33335 -0.33143 -0.31449 -0.29535 -0.28608 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1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.21507 0.79186 1.38576 0.91408 1.35514 0.53111 0.16686 0.54408 0.01000 0.00795 0.01949 1.21501 0.78830 1.00654 1.28690 1.36017 0.24042 0.44797 0.55098 0.00957 0.01766 0.01922 1.13238 0.85926 0.95477 0.90494 0.98552 1.17248 1.26302 0.18719 0.33440 0.45810 1.17426 0.81383 0.74859 0.42626 0.91379 0.89711 0.82637 -0.14781 -0.20423 0.21699 1.17428 0.81385 0.75049 0.43059 0.88957 0.92382 0.81966 -0.13008 -0.12349 0.23173 1.17440 0.81380 0.77107 0.34081 0.81058 0.90141 0.83857 -0.03443 0.00069 0.20190 1.17442 0.81378 0.77151 0.35381 0.90691 0.80253 0.83538 -0.09047 0.06634 0.20661 1.17445 0.81388 0.72862 0.80529 0.92605 0.77167 0.84313 0.03846 -0.02971 0.26259 1.17438 0.81399 0.75263 0.56232 0.91999 0.93875 0.75277 0.07004 0.13797 0.22931 1.17431 0.81413 0.74871 0.55023 0.90078 0.95292 0.78594 0.03243 0.16548 0.23909 1.17432 0.81413 0.74815 0.55322 0.90504 0.94817 0.78356 0.07205 0.11128 0.24192 1.17447 0.81397 0.73855 0.70567 0.79918 0.89283 0.84452 -0.03074 0.03163 0.26390 1.17439 0.81409 0.75526 0.52787 0.94666 0.89130 0.77225 0.10487 -0.04688 0.22533 1.17440 0.81414 0.75359 0.53070 0.91611 0.92808 0.76361 0.03207 0.08811 0.25005 1.17443 0.81415 0.75615 0.53945 0.94235 0.90447 0.75049 0.13745 -0.04978 0.24412 0.51237 0.23269 0.50967 0.22285 0.51098 0.22938 0.51091 0.23006 0.51500 0.25322 0.51481 0.25094 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br Br O C C C C C C C C C C C C H H H H H H 0.058578 0.057259 -0.252059 0.334840 0.219581 0.181212 0.159171 -0.334424 -0.352148 -0.364018 -0.351846 -0.233984 -0.165135 -0.250862 -0.213278 0.254941 0.267476 0.259641 0.259022 0.231777 0.234256 0.00000 7.40168483e-01 -3.93387515e-01 -5.93743701e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8813 -0.9999 -0.0002 2.1305 -94.8358 -96.9922 -109.4783 7.2081 -0.0003 0.0003 5.5996 3.4433 -9.0429 7.2081 -0.0003 0.0003 215.9981 -100.4152 -0.0148 53.9726 -50.1896 -0.0089 52.9785 -37.4639 -0.0043 0.0007 -4171.5234 -1471.7814 -132.7507 249.0192 0.0915 273.7166 -0.0420 0.1216 -0.0516 -929.6699 -834.0693 -306.9009 -0.0112 0.0357 70.6588 0 -562.1479218 3.262E-9 1.691E-4 4.1631662,2.5599857,-6.7231518,5.3590294,-0.0002372,0.0002175 C01 [X(C12H6Br2O1)] 0.7401685 -0.3933875 -0.0000594 @ -0.000009903 0.000089838 -0.000000073 -0.000171046 0.000009166 0.000000297 0.000272999 -0.000200436 0.000000038 0.000365652 -0.000118471 -0.000001067 -0.000149622 -0.000291116 0.000001011 -0.000349607 0.000315195 0.000000319 -0.000083732 0.000115757 -0.000000388 -0.000589559 -0.000114514 -0.000000012 0.000299078 0.000179543 0.000000282 -0.000074119 0.000009199 0.000000045 0.000224690 0.000053652 0.000000052 0.000351182 0.000416504 -0.000000270 0.000000729 -0.000471063 0.000000152 -0.000167411 0.000114145 -0.000000284 0.000027034 -0.000163883 0.000000198 -0.000000943 -0.000087753 -0.000000125 0.000043026 0.000004302 -0.000000154 -0.000040514 0.000012415 -0.000000050 0.000002607 0.000069738 0.000000055 0.000053831 -0.000012276 -0.000000006 -0.000004371 0.000070057 -0.000000020 319.93579999999986 AuxInfo=1/0/N:14,15,9,11,13,10,5,12,7,6,4,8,2,1,3/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/rA:21BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s5;s6;s7;s2s8;s10s12;s9;s11s14;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000190544 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H6Br2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.93579999999986 0 1 AuxInfo=1/0/N:14,15,9,11,13,10,5,12,7,6,4,8,2,1,3/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/rA:21BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s5;s6;s7;s2s8;s10s12;s9;s11s14;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9630.inp" -scrdir="/scratch/" chk=000190544-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 000190544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000616 0.000170 0.003409 0.000872 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.902269e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 824.6933286385 164 374 164 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 21 21 21 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 0 319.93579999999986 AuxInfo=1/0/N:14,15,9,11,13,10,5,12,7,6,4,8,2,1,3/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/rA:21BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s5;s6;s7;s2s8;s10s12;s9;s11s14;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.460991 0.000000 5.256730 6.128616 0.000000 2.920709 4.268535 2.346681 0.000000 3.502252 5.625545 2.350860 1.465495 0.000000 4.247418 4.723236 1.410599 1.430330 2.313019 0.000000 4.873971 6.550632 1.419011 2.308954 1.427811 2.250720 0.000000 1.948079 2.955911 3.658078 1.417102 2.674010 2.438852 3.718795 0.000000 3.562811 6.388887 3.666151 2.671342 1.416845 3.722024 2.441505 3.504201 0.000000 4.827829 4.230722 2.484980 2.499744 3.666980 1.398265 3.605875 2.879755 5.051033 0.000000 5.985237 7.928143 2.492850 3.664496 2.498927 3.605252 1.398991 5.050330 2.887332 4.906847 0.000000 2.945208 1.953914 4.174908 2.440474 3.881060 2.771306 4.653130 1.415617 4.875129 2.463116 6.045763 0.000000 4.278619 2.889785 3.726053 2.838270 4.263086 2.391730 4.609696 2.470627 5.504316 1.410240 5.987491 1.419946 0.000000 4.941707 7.784978 4.180591 3.872882 2.432731 4.650779 2.769176 4.870335 1.411973 6.042100 2.468637 6.205325 6.694336 0.000000 5.986241 8.456100 3.734392 4.257336 2.832412 4.608758 2.390566 5.501353 2.471529 5.986769 1.414024 6.696449 6.898854 1.421644 0.000000 2.892459 6.083540 4.538539 3.030521 2.188494 4.315989 3.443757 3.424484 1.092489 5.527153 3.979743 4.839944 5.719459 2.180131 3.460290 0.000000 5.919927 5.077560 2.778652 3.487883 4.484317 2.179568 4.116576 3.971871 5.898157 1.092164 5.268737 3.460408 2.189703 6.751242 6.493323 6.477360 0.000000 6.987709 8.677989 2.780096 4.478127 3.485576 4.109544 2.178147 5.892800 3.980270 5.262289 1.093073 6.748781 6.486947 3.470641 2.200771 5.072725 5.407102 0.000000 5.117170 2.944335 4.642148 3.930996 5.353986 3.391976 5.638044 3.449635 6.595066 2.172975 6.995832 2.172492 1.093044 7.785994 7.959702 6.781083 2.527657 7.422122 0.000000 5.394372 8.489982 5.275223 4.810556 3.425142 5.698283 3.863954 5.657414 2.169023 7.079260 3.451208 7.040654 7.648693 1.094905 2.177787 2.501956 7.822582 4.367618 8.741532 0.000000 7.010631 9.550005 4.648209 5.349789 3.927363 5.636182 3.389724 6.594706 3.455258 6.994085 2.171351 7.789701 7.959633 2.181831 1.095116 4.353541 7.426728 2.533403 9.010094 2.498885 0.000000 C12H6Br2O 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 0 319.93579999999986 AuxInfo=1/0/N:14,15,9,11,13,10,5,12,7,6,4,8,2,1,3/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/rA:21BrBrOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s3s4;s3s5;s1s4;s5;s6;s7;s2s8;s10s12;s9;s11s14;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.7052498 0.2257933 0.1710347 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= 5050 NPrTT= 25503 LenC2= 4798 LenP2D= 16796. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 4.71D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 21 MxSgA2= 21. 1 Closed 1 1 1 -561.978604564587 -562.014313703321 -0.035709138733 -562.114140030214 -0.099826326893 -561.876050982840 0.238089047374 -562.120429897971 -0.244378915130 -562.147713844000 -0.027283946030 -562.147917726848 -0.000203882848 -562.147927848087 -0.000010121239 -562.147929108713 -0.000001260626 -562.147929470881 -0.000000362168 -562.147929484757 -0.000000013876 -562.147929490014 -0.000000005256 -562.147929490169 -0.000000000155 -562.147929490189 -0.000000000020 -562.147929490180 0.000000000009 -562.147929490 15 5.417092086812e+02 -2.946199297256e+03 1.017648830447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884707. IVT= 101512 IEndB= 101512 NGot= 939524096 MDV= 847885370 LenX= 847885370 LenY= 847858033 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523718 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789766. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.64D-15 1.52D-09 XBig12= 6.20D+02 1.74D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.64D-15 1.52D-09 XBig12= 1.00D+02 1.62D+00. 63 vectors produced by pass 2 Test12= 8.64D-15 1.52D-09 XBig12= 1.21D+00 1.43D-01. 63 vectors produced by pass 3 Test12= 8.64D-15 1.52D-09 XBig12= 8.87D-04 3.27D-03. 59 vectors produced by pass 4 Test12= 8.64D-15 1.52D-09 XBig12= 3.26D-07 5.67D-05. 14 vectors produced by pass 5 Test12= 8.64D-15 1.52D-09 XBig12= 5.16D-11 6.52D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.52D-09 XBig12= 5.22D-15 5.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 327 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.788 -11.630 181.204 0.011 0.005 59.469 481.568 -11.804 401.016 0.021 0.013 86.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1092.100S 2017-10-18T10:12:56.000+02:00 -18.83937 -9.98819 -9.98791 -9.98140 -9.98028 -9.95136 -9.94032 -9.93965 -9.93666 -9.92680 -9.92592 -9.92514 -9.91988 -1.03055 -0.82986 -0.79848 -0.76847 -0.76686 -0.73016 -0.70086 -0.67814 -0.67606 -0.60400 -0.57609 -0.55773 -0.54449 -0.49592 -0.48361 -0.46185 -0.42824 -0.42279 -0.41928 -0.41289 -0.40816 -0.40214 -0.36806 -0.36091 -0.35780 -0.34349 -0.33334 -0.33143 -0.31449 -0.29535 -0.28608 -0.27781 -0.26397 -0.25146 -0.23998 -0.22025 -0.21482 -0.08613 -0.07911 -0.05830 -0.04306 -0.03297 -0.02442 0.02594 0.04121 0.04463 0.04865 0.06194 0.06442 0.07281 0.07386 0.09546 0.11197 0.11812 0.12543 0.13152 0.14615 0.15365 0.15934 0.17325 0.19264 0.20220 0.20516 0.22797 0.23617 0.25155 0.25461 0.25605 0.26924 0.27599 0.30151 0.31032 0.31816 0.32208 0.32775 0.33802 0.33885 0.34164 0.35394 0.35767 0.35894 0.36404 0.37384 0.37492 0.37630 0.39276 0.39558 0.39795 0.40659 0.41959 0.42986 0.43367 0.43967 0.44804 0.46615 0.46661 0.46936 0.47358 0.47976 0.50947 0.54967 0.55444 0.57326 0.58270 0.59063 0.59304 0.62041 0.62816 0.67154 0.69694 0.71826 0.72794 0.74925 0.75487 0.81707 0.84381 0.86189 0.90524 0.91360 0.94518 0.94607 0.97815 0.99960 1.01256 1.06056 1.09433 1.11219 1.13360 1.14584 1.17471 1.19755 1.23146 1.29091 1.38783 1.45252 1.75834 7.43618 8.96710 22.23428 22.43246 22.51139 22.52650 22.54953 22.56695 22.59928 22.65606 22.66552 22.69750 22.75830 22.78595 41.52570 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 Br Br O C C C C C C C C C C C C H H H H H H 0.058438 0.057340 -0.252054 0.334740 0.219527 0.181315 0.159290 -0.334182 -0.352281 -0.364001 -0.351907 -0.234246 -0.165065 -0.250802 -0.213302 0.255012 0.267473 0.259656 0.259014 0.231769 0.234267 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 Br O C C C C C C C C C C C C 0.058438 0.057340 -0.252054 0.334740 0.219527 0.181315 0.159290 -0.334182 -0.097268 -0.096528 -0.092251 -0.234246 0.093949 -0.019033 0.020964 0.00000 7.98597274e-01 2.54141731e-01 5.99264285e-05 2.64787733e+02 -1.16297199e+01 1.81203946e+02 1.06989599e-02 4.54084634e-03 5.94689148e+01 -7.4970 -4.9826 -3.8447 -0.0008 -0.0003 -0.0002 43.3782 91.1513 123.7776 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 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