Gaussian 09 GINC-KIMIK2072 CBGUSER 000286444 EM64L-G09RevD.01 27-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 310.0586999999998 0 1 AuxInfo=1/0/N:19,17,18,15,16,10,11,13,14,7,9,12,6,8,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:29BrO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s1;s6;s2s6;s8;s7;s7;s5;s10s12;s11s12;s9;s9;s15;s16;s17s18;s6;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10638.inp" -scrdir="/scratch/" chk=000286444.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 000286444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 6 8 5 5 12 7 8 20 10 11 9 15 16 13 21 14 22 13 14 23 24 17 25 18 26 19 27 19 28 29 1.9675 1.2061 1.2208 1.2199 1.4797 1.4986 1.5404 1.1184 1.4063 1.4051 1.4915 1.4019 1.4035 1.394 1.0904 1.3932 1.0981 1.4031 1.4037 1.0959 1.0962 1.3971 1.0911 1.3971 1.0922 1.3995 1.0897 1.3987 1.0897 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 4 1 1 1 7 7 8 6 6 10 2 2 6 8 8 15 7 7 13 7 7 14 5 5 13 10 10 12 11 11 12 9 9 17 9 9 18 15 15 19 16 16 19 17 17 18 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 12 12 7 8 20 8 20 20 10 11 11 6 9 9 15 16 16 13 21 21 14 22 22 13 14 14 12 23 23 12 24 24 17 25 25 18 26 26 19 27 27 19 28 28 18 29 29 124.8001 117.5232 117.6767 109.4583 106.4407 105.597 113.8435 110.7709 110.3093 119.1255 120.8326 120.039 121.6838 123.1183 115.1818 121.7727 118.0818 120.1258 120.1301 120.4651 119.404 120.2449 119.5862 120.166 119.3239 119.4769 121.1992 119.225 120.9628 119.8122 119.1612 120.9162 119.9226 119.727 120.6226 119.6416 119.8718 119.8218 120.3051 120.1604 119.8657 119.9735 119.9925 119.9062 120.0997 120.1106 119.9294 119.9592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 3 4 4 1 1 8 8 20 20 1 1 7 7 20 20 6 6 11 11 6 6 10 10 2 2 6 6 8 8 16 16 8 8 15 15 7 7 21 21 7 7 22 22 5 5 14 14 5 5 13 13 9 9 25 25 9 9 26 26 15 15 27 27 16 16 28 28 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 13 14 13 14 10 11 10 11 10 11 2 9 2 9 2 9 13 21 13 21 14 22 14 22 15 16 15 16 17 25 17 25 18 26 18 26 12 23 12 23 12 24 12 24 10 23 10 23 11 24 11 24 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 29 0.5376 -179.5343 -179.5113 0.4168 110.1135 -69.2706 -130.9185 49.6973 -5.9253 174.6906 79.4442 -101.9757 -41.2294 137.3507 -166.4687 12.1114 -179.6056 0.0617 -0.2165 179.4508 179.7034 -0.9153 0.3249 179.7062 -134.9705 43.4155 46.4722 -135.1418 179.1866 0.2735 0.8329 -178.0802 -179.7218 -0.1338 -1.3082 178.2799 0.0037 179.9331 -179.6671 0.2623 -0.2168 179.8672 -179.5945 0.4895 -179.9689 0.1009 0.1043 -179.826 -179.9244 -0.0075 0.0024 179.9192 0.0969 -179.6785 179.0208 -0.7546 0.8512 -179.6176 -178.7348 0.7964 -0.553 179.7681 179.2222 -0.4567 0.0762 179.755 -179.4541 0.2247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8911 NPrTT= 45865 LenC2= 7683 LenP2D= 25293. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 5.58D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00637 0.00814 0.00983 0.01553 0.01650 0.01819 0.02034 0.02051 0.02066 0.02077 0.02083 0.02099 0.02100 0.02104 0.02107 0.02111 0.02115 0.02120 0.02122 0.02127 0.02177 0.03591 0.04975 0.06690 0.09599 0.12021 0.14180 0.15889 0.15957 0.15997 0.16000 0.16000 0.16001 0.16003 0.16012 0.16083 0.19711 0.21773 0.21969 0.21999 0.22028 0.22487 0.23591 0.23792 0.24006 0.24768 0.25000 0.25000 0.25091 0.25600 0.26926 0.31595 0.32093 0.32798 0.33625 0.33785 0.34113 0.34171 0.34547 0.34675 0.34771 0.34788 0.34847 0.34858 0.36789 0.41363 0.41560 0.41744 0.42161 0.44716 0.45018 0.45416 0.45632 0.45791 0.45919 0.46300 0.47928 0.69469 0.95227 1.00043 RFO step: Lambda=-4.75829879D-07. 1 2 3 0.00122455 0.00000157 0.00000000 0.00000060 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.92462 2.38807 2.44066 2.43915 2.80619 2.84121 2.92666 2.07801 2.68540 2.68722 2.83195 2.68834 2.69025 2.66026 2.07121 2.65654 2.06278 2.66568 2.67020 2.06508 2.06527 2.66506 2.06899 2.65964 2.06892 2.67339 2.06936 2.67647 2.06939 2.07034 2.16591 2.05827 2.05900 1.92042 1.83329 1.78543 2.03513 1.93132 1.93895 2.06412 2.13645 2.08254 2.09579 2.11814 2.06879 2.15752 2.04647 2.07919 2.11143 2.08998 2.08178 2.10109 2.08647 2.09563 2.07465 2.07797 2.13056 2.06508 2.12989 2.08820 2.07563 2.12339 2.08416 2.09841 2.11038 2.07381 2.10352 2.06252 2.11715 2.09776 2.09113 2.09428 2.09389 2.09399 2.09530 2.09355 2.09376 2.09587 0.00575 -3.14061 -3.13687 -0.00004 1.97952 -1.17511 -2.21903 0.90952 0.01922 -3.13541 1.69682 -1.47690 -0.43408 2.67539 -2.66862 0.44085 3.11908 -0.02165 -0.00988 3.13256 -3.12155 0.01898 0.00687 -3.13579 -3.02529 0.11807 0.14885 -2.99097 -3.13610 0.04285 0.00370 -3.10054 3.13117 -0.00902 -0.00874 3.13425 0.00553 -3.13976 -3.13692 0.00098 0.00031 3.14071 -3.14022 0.00018 3.13857 0.00058 0.00189 -3.13610 -3.14146 0.00129 -0.00480 3.13796 0.00430 -3.13151 3.10932 -0.02649 0.00575 -3.13630 -3.13729 0.00385 -0.00737 3.13863 3.12844 -0.00875 0.00234 3.13952 -3.13880 -0.00161 -0.00015 -0.00015 0.00004 0.00004 0.00024 0.00003 0.00014 -0.00004 -0.00005 0.00002 0.00001 0.00003 -0.00004 0.00005 0.00000 0.00006 -0.00002 -0.00010 -0.00010 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00006 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00006 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00006 0.00013 -0.00006 0.00002 0.00004 -0.00007 0.00003 0.00004 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00004 0.00000 0.00001 0.00004 0.00004 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00021 -0.00004 -0.00001 -0.00001 0.00021 -0.00003 0.00024 -0.00012 -0.00004 -0.00003 -0.00004 0.00001 -0.00006 0.00002 -0.00001 0.00001 0.00001 -0.00010 -0.00008 0.00000 0.00000 -0.00005 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00016 0.00010 -0.00023 -0.00007 -0.00005 0.00008 0.00007 -0.00008 0.00002 0.00010 -0.00010 0.00001 0.00004 -0.00008 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00006 -0.00009 -0.00008 0.00018 -0.00010 0.00002 0.00008 -0.00011 0.00002 0.00008 -0.00001 0.00010 -0.00009 -0.00004 0.00003 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00003 -0.00003 0.00000 -0.00051 -0.00055 0.00060 0.00056 -0.00011 0.00002 0.00009 0.00022 0.00010 0.00023 0.00106 0.00143 0.00083 0.00120 0.00088 0.00125 0.00013 0.00007 0.00000 -0.00006 -0.00013 0.00004 0.00001 0.00017 -0.00091 -0.00158 -0.00129 -0.00196 -0.00029 -0.00019 0.00040 0.00050 0.00028 0.00038 -0.00036 -0.00026 0.00001 -0.00003 0.00007 0.00003 -0.00003 0.00003 -0.00019 -0.00014 -0.00007 -0.00004 -0.00003 0.00001 0.00008 0.00002 0.00004 -0.00002 -0.00015 -0.00002 -0.00025 -0.00012 0.00008 0.00012 -0.00002 0.00001 -0.00013 0.00006 -0.00026 -0.00007 0.00017 -0.00002 0.00013 -0.00006 -0.00093 -0.00019 -0.00003 -0.00004 0.00073 0.00009 0.00036 0.00001 -0.00011 0.00004 0.00014 0.00003 -0.00005 0.00012 0.00000 0.00013 -0.00004 -0.00016 -0.00018 -0.00006 -0.00006 0.00001 -0.00007 0.00002 -0.00005 -0.00004 -0.00003 -0.00011 -0.00001 0.00000 -0.00008 0.00004 0.00004 0.00044 0.00031 -0.00008 -0.00015 -0.00010 -0.00037 0.00003 -0.00008 0.00006 -0.00014 -0.00002 0.00016 0.00006 0.00006 -0.00012 0.00001 -0.00005 0.00004 0.00002 -0.00001 -0.00002 -0.00022 -0.00021 0.00043 -0.00024 0.00007 0.00017 -0.00029 0.00012 0.00017 0.00004 0.00018 -0.00022 0.00009 -0.00005 -0.00004 0.00001 0.00003 -0.00004 0.00000 0.00005 -0.00005 -0.00002 0.00002 -0.00001 0.00039 0.00023 -0.00029 -0.00046 0.00041 0.00072 0.00106 0.00137 0.00032 0.00063 0.00095 0.00059 0.00025 -0.00012 0.00086 0.00050 -0.00018 0.00023 -0.00048 -0.00007 0.00014 -0.00016 0.00046 0.00016 -0.00092 -0.00025 -0.00054 0.00012 0.00007 0.00007 -0.00061 -0.00061 0.00001 -0.00019 0.00064 0.00045 0.00018 0.00030 -0.00023 -0.00011 -0.00013 -0.00033 0.00017 -0.00003 -0.00001 -0.00013 0.00016 0.00004 -0.00001 0.00019 -0.00018 0.00002 0.00012 0.00006 0.00013 0.00007 -0.00018 -0.00032 0.00002 -0.00012 0.00035 -0.00018 0.00041 -0.00013 -0.00032 0.00022 -0.00018 0.00035 -0.00114 -0.00023 -0.00004 -0.00005 0.00094 0.00006 0.00060 -0.00011 -0.00015 0.00001 0.00010 0.00004 -0.00011 0.00014 0.00000 0.00015 -0.00004 -0.00027 -0.00026 -0.00006 -0.00006 -0.00005 -0.00008 -0.00002 -0.00007 -0.00008 -0.00003 -0.00012 -0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00059 0.00041 -0.00031 -0.00021 -0.00016 -0.00028 0.00010 -0.00017 0.00007 -0.00004 -0.00012 0.00017 0.00010 -0.00003 -0.00007 0.00002 -0.00005 0.00003 0.00004 0.00004 -0.00008 -0.00031 -0.00030 0.00061 -0.00034 0.00009 0.00025 -0.00040 0.00014 0.00026 0.00003 0.00028 -0.00032 0.00004 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00012 -0.00032 0.00030 0.00010 0.00029 0.00074 0.00115 0.00159 0.00041 0.00086 0.00201 0.00201 0.00107 0.00107 0.00175 0.00175 -0.00005 0.00030 -0.00048 -0.00013 0.00001 -0.00012 0.00047 0.00033 -0.00183 -0.00184 -0.00183 -0.00184 -0.00022 -0.00012 -0.00021 -0.00011 0.00029 0.00019 0.00028 0.00018 0.00019 0.00027 -0.00016 -0.00008 -0.00016 -0.00030 -0.00002 -0.00017 -0.00008 -0.00016 0.00013 0.00005 0.00007 0.00021 -0.00014 0.00000 -0.00004 0.00004 -0.00012 -0.00005 -0.00010 -0.00020 0.00000 -0.00011 0.00022 -0.00013 0.00014 -0.00020 -0.00015 0.00020 -0.00005 0.00030 3.92347 2.38784 2.44062 2.43910 2.80713 2.84127 2.92726 2.07789 2.68525 2.68723 2.83205 2.68837 2.69014 2.66040 2.07121 2.65668 2.06274 2.66541 2.66994 2.06502 2.06521 2.66501 2.06891 2.65962 2.06885 2.67331 2.06933 2.67635 2.06937 2.07034 2.16587 2.05829 2.05902 1.92101 1.83369 1.78512 2.03492 1.93116 1.93867 2.06422 2.13629 2.08261 2.09575 2.11801 2.06896 2.15762 2.04645 2.07912 2.11145 2.08993 2.08181 2.10112 2.08651 2.09556 2.07434 2.07767 2.13117 2.06475 2.12998 2.08845 2.07523 2.12353 2.08442 2.09844 2.11066 2.07349 2.10357 2.06250 2.11712 2.09775 2.09116 2.09427 2.09389 2.09402 2.09527 2.09356 2.09375 2.09587 0.00563 -3.14093 -3.13657 0.00005 1.97982 -1.17437 -2.21789 0.91111 0.01963 -3.13455 1.69883 -1.47488 -0.43301 2.67646 -2.66688 0.44259 3.11903 -0.02135 -0.01037 3.13244 -3.12154 0.01886 0.00733 -3.13546 -3.02712 0.11623 0.14702 -2.99281 -3.13632 0.04273 0.00349 -3.10065 3.13145 -0.00883 -0.00846 3.13444 0.00571 -3.13949 -3.13708 0.00090 0.00015 3.14040 -3.14024 0.00001 3.13849 0.00041 0.00202 -3.13605 -3.14139 0.00150 -0.00494 3.13796 0.00427 -3.13147 3.10920 -0.02654 0.00565 -3.13650 -3.13729 0.00374 -0.00715 3.13850 3.12858 -0.00895 0.00219 3.13972 -3.13884 -0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000040 0.008201 0.001224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.744018e-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 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 6 8 5 5 12 7 8 20 10 11 9 15 16 13 21 14 22 13 14 23 24 17 25 18 26 19 27 19 28 29 2.0768 1.2637 1.2915 1.2907 1.485 1.5035 1.5487 1.0996 1.4211 1.422 1.4986 1.4226 1.4236 1.4077 1.096 1.4058 1.0916 1.4106 1.413 1.0928 1.0929 1.4103 1.0949 1.4074 1.0948 1.4147 1.0951 1.4163 1.0951 1.0956 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 4 1 1 1 7 7 8 6 6 10 2 2 6 8 8 15 7 7 13 7 7 14 5 5 13 10 10 12 11 11 12 9 9 17 9 9 18 15 15 19 16 16 19 17 17 18 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 12 12 7 8 20 8 20 20 10 11 11 6 9 9 15 16 16 13 21 21 14 22 22 13 14 14 12 23 23 12 24 24 17 25 25 18 26 26 19 27 27 19 28 28 18 29 29 124.0976 117.9303 117.9721 110.0319 105.0396 102.2976 116.6046 110.6563 111.0937 118.2653 122.4098 119.3207 120.0801 121.3604 118.5332 123.6166 117.2543 119.129 120.9761 119.7469 119.277 120.3834 119.5458 120.0708 118.8688 119.0587 122.0719 118.3206 122.0338 119.6452 118.9249 121.6613 119.4138 120.2298 120.9161 118.8203 120.523 118.1734 121.3035 120.193 119.8128 119.9934 119.9713 119.9768 120.0519 119.9514 119.9634 120.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3 3 4 4 1 1 8 8 20 20 1 1 7 7 20 20 6 6 11 11 6 6 10 10 2 2 6 6 8 8 16 16 8 8 15 15 7 7 21 21 7 7 22 22 5 5 14 14 5 5 13 13 9 9 25 25 9 9 26 26 15 15 27 27 16 16 28 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 12 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 13 14 13 14 10 11 10 11 10 11 2 9 2 9 2 9 13 21 13 21 14 22 14 22 15 16 15 16 17 25 17 25 18 26 18 26 12 23 12 23 12 24 12 24 10 23 10 23 11 24 11 24 19 27 19 27 19 28 19 28 18 29 18 29 17 29 17 0.3295 -179.9437 -179.7293 -0.0025 113.4183 -67.3287 -127.1413 52.1117 1.1011 -179.6459 97.2204 -84.6199 -24.871 153.2887 -152.9009 25.2587 178.7104 -1.2406 -0.5663 179.4827 -178.8519 1.0873 0.3935 -179.6673 -173.3363 6.7649 8.5287 -171.3701 -179.6852 2.4549 0.2119 -177.6481 179.4027 -0.5169 -0.5009 179.5796 0.3168 -179.8949 -179.732 0.0563 0.0176 179.9493 -179.9213 0.0105 179.8266 0.0331 0.1084 -179.6851 -179.9926 0.0741 -0.2749 179.7918 0.2465 -179.4224 178.151 -1.5179 0.3296 -179.6966 -179.7534 0.2204 -0.422 179.8303 179.2463 -0.5014 0.134 179.8814 -179.8398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.0586999999998 AuxInfo=1/0/N:19,17,18,15,16,10,11,13,14,7,9,12,6,8,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:29BrO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s1;s6;s2s6;s8;s7;s7;s5;s10s12;s11s12;s9;s9;s15;s16;s17s18;s6;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.370701 0.000000 7.397058 7.335248 0.000000 7.214744 6.730972 2.162951 0.000000 6.680863 6.427065 1.220808 1.219884 0.000000 1.967473 2.403998 6.414678 6.425831 5.763146 0.000000 2.842725 2.922817 4.947969 4.951378 4.264703 1.498587 0.000000 2.821259 1.206063 7.317165 7.056697 6.552469 1.540450 2.546590 0.000000 3.728692 2.375902 8.432777 8.365074 7.778181 2.559852 3.762372 1.491519 0.000000 3.817707 4.215020 4.127362 4.725672 3.764391 2.504987 1.406302 3.692455 4.635655 0.000000 3.401979 2.844159 4.723818 4.132434 3.764843 2.525590 1.405121 3.052164 4.479590 2.435243 0.000000 5.275116 5.080775 2.312918 2.314010 1.479743 4.283427 2.784960 5.115233 6.348204 2.412858 2.411874 0.000000 4.948988 5.143600 2.734717 3.574777 2.488409 3.789901 2.426695 4.849865 5.882738 1.393961 2.809435 1.403148 0.000000 4.635228 4.090592 3.576190 2.740738 2.490793 3.803579 2.426422 4.379357 5.759087 2.810902 1.393215 1.403666 2.445326 0.000000 3.725387 3.533637 9.254365 9.346596 8.677071 3.065816 4.487584 2.528207 1.401874 5.225582 5.395296 7.213582 6.580136 6.715551 0.000000 5.074978 2.939246 8.906605 8.808611 8.267761 3.715774 4.641425 2.483014 1.403525 5.415085 5.213023 6.927766 6.526499 6.357773 2.431085 0.000000 5.066608 4.721239 10.398387 10.590204 9.885174 4.406715 5.778557 3.801456 2.420684 6.386858 6.719964 8.442775 7.731618 8.009214 1.397147 2.799160 0.000000 6.126009 4.298630 10.086500 10.117236 9.525421 4.879167 5.896525 3.773095 2.423872 6.538470 6.574202 8.197458 7.681889 7.711001 2.803118 1.397129 2.424612 0.000000 6.122359 5.029598 10.775807 10.937155 10.266300 5.158085 6.378415 4.286343 2.795419 6.962375 7.225060 8.878467 8.221246 8.444543 2.423883 2.421158 1.399454 1.398689 0.000000 2.510989 3.288013 6.708478 7.048427 6.237644 1.118413 2.164572 2.195404 2.593046 2.588813 3.449936 4.787000 3.980808 4.589905 2.744322 3.737414 3.934970 4.677653 4.757276 0.000000 4.018004 4.738958 4.787152 5.685165 4.636924 2.713775 2.172903 3.971142 4.610759 1.090375 3.426114 3.400461 2.150469 3.901260 4.969839 5.416292 6.003272 6.371920 6.628874 2.323211 0.000000 3.281306 2.267135 5.697882 4.810187 4.652755 2.735623 2.168823 2.823550 4.306915 3.427567 1.098095 3.412139 3.907461 2.164351 5.263719 5.029566 6.598982 6.415243 7.090287 3.816120 4.330581 0.000000 5.823378 6.162411 2.423583 3.903889 2.694115 4.675267 3.426875 5.783811 6.687668 2.171604 3.905159 2.167637 1.095859 3.432925 7.302401 7.284471 8.368100 8.347278 8.839815 4.669138 2.493120 5.003223 0.000000 5.346469 4.555019 3.909978 2.434337 2.699895 4.694229 3.426243 5.074705 6.493014 3.907031 2.170758 2.169601 3.433965 1.096239 7.516320 7.013780 8.816953 8.393083 9.203467 5.571014 4.997369 2.508275 4.329575 0.000000 2.994084 3.799330 9.163754 9.276721 8.592251 2.851239 4.339967 2.762672 2.171142 5.073959 5.291579 7.115213 6.456205 6.628959 1.091053 3.423453 2.156440 3.894002 3.409797 2.509796 4.792279 5.177875 7.176809 7.449470 0.000000 5.474948 2.738588 8.513556 8.271162 7.825501 3.983171 4.603363 2.674283 2.165059 5.401668 4.939055 6.574436 6.343716 5.951515 3.418914 1.092208 3.891204 2.164462 3.413158 4.202563 5.574846 4.729189 7.130411 6.502622 4.324367 0.000000 5.468197 5.642606 11.123520 11.399924 10.654186 5.087780 6.504411 4.682716 3.408580 7.042331 7.513118 9.202673 8.415767 8.814349 2.157691 3.888773 1.089665 3.411424 2.160916 4.513417 6.557270 7.410304 9.000745 9.651380 2.479405 4.980750 0.000000 7.139209 5.005005 10.596986 10.605521 10.051272 5.802009 6.687447 4.640358 3.411714 7.282413 7.277853 8.796308 8.331040 8.325396 3.892854 2.158171 3.412488 1.089743 2.161637 5.632027 7.145916 7.115838 8.962696 8.951724 4.983703 2.491622 4.311616 0.000000 7.135165 6.099655 11.742379 11.967050 11.275077 6.217376 7.433541 5.376656 3.885774 7.950932 8.304686 9.903323 9.201532 9.508830 3.410789 3.408929 2.161019 2.160649 1.090358 5.749705 7.549930 8.178302 9.766501 10.272926 4.307376 4.313809 2.487877 2.489713 0.000000 0.5337856 0.1477455 0.1290373 -9.98482 -9.97442 -9.95385 -9.94101 -9.93995 -9.93888 -9.93815 -9.93221 -9.93094 -9.93080 -9.93007 -9.92883 -9.92787 -1.17555 -1.01764 -1.00508 -0.83446 -0.81371 -0.79852 -0.74983 -0.72386 -0.71488 -0.70574 -0.68432 -0.63398 -0.58870 -0.58711 -0.57429 -0.54532 -0.52474 -0.50554 -0.50229 -0.49060 -0.46762 -0.45737 -0.44832 -0.43587 -0.42978 -0.42590 -0.41949 -0.41430 -0.40660 -0.40178 -0.38986 -0.37031 -0.36423 -0.35327 -0.34703 -0.33920 -0.33325 -0.32719 -0.28265 -0.27990 -0.27001 -0.26329 -0.26158 -0.25522 -0.25412 -0.25311 -0.24502 -0.22979 -0.13280 -0.11535 -0.06859 -0.06575 -0.06114 -0.03531 -0.01800 0.02712 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7.318937 9.966846 9.480197 5.020423 2.523448 4.348714 0.000000 6.925571 6.144523 12.351027 12.490116 11.783821 6.364080 7.728023 5.430442 3.933588 8.373545 8.586754 10.359234 9.696395 9.879951 3.440298 3.437772 2.179416 2.182188 1.095579 6.035763 7.985557 8.373216 10.326700 10.630775 4.332085 4.355338 2.509315 2.513915 0.000000 0.5890716 0.1350114 0.1232499 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= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 8911 NPrTT= 45865 LenC2= 7591 LenP2D= 24939. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 6.27D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -831.739107867676 -831.179172122575 0.559935745101 -829.438417262096 1.740754860478 -831.957635241774 -2.519217979678 -832.103399675312 -0.145764433537 -832.126444540092 -0.023044864780 -832.135189737586 -0.008745197494 -832.140633136982 -0.005443399396 -832.141394991932 -0.000761854950 -832.141484146234 -0.000089154302 -832.141521717525 -0.000037571291 -832.141543671288 -0.000021953764 -832.141548438628 -0.000004767340 -832.141549366328 -0.000000927700 -832.141549418660 -0.000000052331 -832.141549421102 -0.000000002443 -832.141549421605 -0.000000000503 -832.141549421646 -0.000000000041 -832.141549421678 -0.000000000032 -832.141549422 19 8.205274046208e+02 -4.428686708499e+03 1.529586063673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048822. IVT= 154703 IEndB= 154703 NGot= 402653184 MDV= 152368321 LenX= 152368321 LenY= 152323359 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.34227533e+00 9.85503073e-01 -1.01260167e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006402498 -0.025276818 -0.011233706 0.012878832 -0.023824180 0.074085599 0.051936048 0.056102572 -0.058071704 0.030262053 -0.048669282 0.077507653 -0.066636333 -0.005845751 -0.016267481 0.003537763 0.023637203 -0.008000662 -0.007389390 0.001588458 -0.004181746 -0.017186752 0.023446540 -0.064651534 0.006492441 -0.003539629 0.005121875 -0.002567019 0.002042899 -0.003279028 -0.005039354 -0.009141247 0.010047501 -0.010292162 -0.000599634 -0.002570290 0.013090842 0.007769478 -0.005684216 0.008717754 -0.004684203 0.009869459 0.002026863 -0.003736817 -0.010460823 0.002003378 0.002526951 0.010791357 -0.005638539 -0.002724086 -0.008560996 -0.001394542 0.007346324 0.007695404 -0.009647050 0.006592106 -0.002606575 0.002163724 -0.007529994 0.008289021 -0.002046304 0.001371454 -0.002608465 0.003579193 0.001996280 -0.003110444 0.000042279 -0.001218319 0.001663637 0.000316360 0.001340786 -0.001834352 0.001184517 -0.002399200 -0.001917259 0.001880174 -0.000551371 0.001343600 -0.002256975 -0.000956190 -0.002866364 -0.000796779 0.002908950 0.002185458 -0.002818526 0.002026721 -0.000694919 0.077507653 0.020832484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -832.167235703578 -832.167710792432 -0.000475088855 -832.167709988071 0.000000804362 -832.167712476177 -0.000002488106 -832.167713580587 -0.000001104409 -832.167714012958 -0.000000432372 -832.167714080961 -0.000000068003 -832.167714083066 -0.000000002105 -832.167714083379 -0.000000000313 -832.167714083404 -0.000000000025 -832.167714083423 -0.000000000019 -832.167714083 11 8.193600431659e+02 -4.383192783096e+03 1.507675726521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=255048822. IVT= 154703 IEndB= 154703 NGot= 402653184 MDV= 152368321 LenX= 152368321 LenY= 152323359 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804560 -18.804328 -18.783813 -14.215039 -10.023807 -9.994689 -9.984072 -9.960991 -9.947140 -9.946957 -9.946499 -9.943445 -9.941340 -9.939106 -9.938648 -9.935745 -9.933999 -9.933638 -1.113672 -0.981194 -0.958378 -0.829619 -0.807861 -0.786561 -0.744622 -0.720117 -0.714915 -0.704743 -0.686134 -0.635937 -0.591882 -0.589450 -0.572580 -0.547418 -0.524383 -0.500700 -0.492990 -0.472584 -0.466455 -0.457230 -0.445115 -0.430458 -0.427905 -0.424419 -0.414268 -0.411242 -0.407997 -0.401959 -0.387180 -0.367449 -0.363000 -0.350560 -0.341298 -0.339570 -0.330987 -0.326844 -0.277255 -0.274180 -0.269008 -0.262197 -0.260622 -0.257956 -0.254708 -0.252959 -0.242235 -0.231716 -0.148463 -0.133048 -0.088844 -0.070695 -0.065370 -0.043197 -0.016239 0.025551 0.040953 0.043823 0.053520 0.072804 0.079369 0.083805 0.089200 0.095806 0.110973 0.113067 0.123458 0.132167 0.137473 0.142082 0.144256 0.153359 0.154660 0.174454 0.185367 0.186408 0.197694 0.204908 0.214821 0.215717 0.241563 0.250759 0.255065 0.263969 0.268813 0.274205 0.279805 0.293735 0.299983 0.303904 0.313069 0.315971 0.319475 0.327432 0.334052 0.337019 0.348124 0.349578 0.352452 0.358152 0.363053 0.366094 0.372195 0.374246 0.384148 0.388396 0.392065 0.394871 0.402934 0.402978 0.409808 0.418949 0.427921 0.435802 0.443197 0.459179 0.468165 0.473920 0.487133 0.493321 0.504070 0.514245 0.534798 0.544466 0.553501 0.568993 0.573122 0.583611 0.592894 0.600015 0.615312 0.628471 0.640220 0.652398 0.671109 0.675499 0.683689 0.695353 0.721954 0.732326 0.753243 0.772851 0.789840 0.821269 0.853075 0.854989 0.876252 0.886723 0.894396 0.903342 0.933184 0.939148 0.967984 0.983225 0.989194 1.017521 1.022953 1.040298 1.050509 1.113600 1.136541 1.163951 1.182390 1.197592 1.255698 1.268788 1.311750 1.338541 1.375968 1.445051 1.463315 1.540390 1.656501 1.737513 6.699471 22.240447 22.337344 22.470727 22.501337 22.527035 22.542622 22.574315 22.582602 22.637011 22.650160 22.667168 22.687306 22.744523 22.747539 31.337970 41.444728 41.522035 41.549385 29.116754 29.116856 29.116653 22.046815 15.955755 15.956826 15.954630 15.954908 15.953824 15.954290 15.954229 15.953951 15.954393 15.955995 15.954137 15.955410 15.955055 15.954994 2.498118 2.613897 2.819779 1.534156 1.507229 1.284736 1.421660 1.522299 1.634030 1.612409 1.539339 1.847533 1.666832 1.477768 1.535680 1.667386 1.351056 1.959686 1.373593 1.708042 1.551596 1.608572 1.925542 1.484331 1.506181 1.410543 1.344435 1.345503 1.267265 1.201837 1.899488 1.365877 1.366828 1.078335 1.408713 1.437483 1.445737 1.413652 1.052788 2.095352 1.145329 1.210496 2.370852 1.237603 1.268077 1.088636 2.589473 2.218792 2.099133 1.958177 1.623429 1.433846 1.395021 1.739077 1.704197 0.604562 0.961882 0.379170 1.859722 1.858246 1.482377 1.462138 1.553574 1.590517 1.169368 1.334962 1.426483 1.658791 1.651125 1.506215 1.596644 1.846274 1.735535 1.791499 1.331268 1.118281 2.001923 1.294615 1.607339 1.573354 1.371476 1.413295 1.505498 1.554608 1.508176 1.632191 1.758780 1.644402 1.827142 1.447034 1.633245 1.389691 1.495263 1.402684 1.592064 1.625865 1.608003 1.750475 1.632511 1.869519 1.665158 1.580970 1.888655 1.805844 2.233670 2.014828 1.947219 1.569999 1.709451 1.784485 1.801136 2.261527 1.724759 1.487398 1.817687 1.890895 1.982795 1.711833 1.819603 2.069764 1.742801 2.325603 2.611369 2.132728 2.248502 2.109176 2.408865 2.295591 3.103935 3.292950 2.237161 2.174691 1.906257 1.948172 2.649598 2.533873 2.477186 2.562975 2.191369 2.364923 2.178007 2.551184 2.354437 2.227303 2.671403 2.497321 2.877061 2.884352 2.699300 2.840483 2.919962 2.895386 3.000670 2.887990 2.895189 3.048872 3.056382 3.076669 2.983795 2.582808 2.820811 2.687777 2.669554 2.773209 2.675877 2.793333 2.749452 2.739094 3.963119 2.989646 2.918536 4.822455 5.167018 5.361233 3.260210 57.404170 57.407715 57.414338 57.410703 57.405529 57.407208 57.400640 57.398097 57.377545 57.395912 57.397376 57.398433 57.381837 57.380881 80.066746 105.851708 105.843513 105.838737 8.193600431659D+02 PT3380.100S 2018-03-27T16:32:20.000+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 22 23 24 25 26 27 28 29 Br O O O N C C C C C C C C C C C C C C H H H H H H H H H H 0.088719 -0.138377 -0.185339 -0.181103 0.039298 -0.921100 0.602460 0.179745 0.343270 -0.416058 -0.270112 0.347091 -0.365083 -0.385607 -0.349037 -0.378259 -0.243390 -0.225183 -0.225848 0.327117 0.246925 0.293436 0.285253 0.286143 0.258509 0.263478 0.240857 0.241301 0.240894 0.00000 -9.99469 -9.98407 -9.96099 -9.94714 -9.94696 -9.94650 -9.94345 -9.94134 -9.93911 -9.93865 -9.93575 -9.93400 -9.93364 -1.11367 -0.98119 -0.95838 -0.82962 -0.80786 -0.78656 -0.74462 -0.72012 -0.71492 -0.70474 -0.68613 -0.63594 -0.59188 -0.58945 -0.57258 -0.54742 -0.52438 -0.50070 -0.49299 -0.47258 -0.46646 -0.45723 -0.44511 -0.43046 -0.42790 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21775 0.77001 1.32279 0.95973 1.34683 0.51323 0.22635 0.52860 0.02319 0.01970 0.03229 1.13255 0.85912 0.97795 0.87227 1.25616 1.02461 1.08123 0.40498 0.36212 0.22468 1.13276 0.85882 0.99162 0.93068 1.21075 1.01648 1.05781 0.36592 0.33359 0.30764 1.13277 0.85882 0.99207 0.93062 1.31564 1.02696 0.94185 0.42107 0.33849 0.24385 1.15967 0.83046 0.89547 0.64500 1.00461 0.95498 0.94767 0.17723 0.24324 0.11455 1.17449 0.81383 0.71443 0.93750 0.89172 0.72226 0.93929 0.16188 0.20471 0.29612 1.17440 0.81392 0.75734 0.38977 0.88346 0.80690 0.89031 -0.21151 0.10185 -0.19488 1.17465 0.81371 0.79050 0.35396 0.88174 0.71567 0.85549 0.04600 0.12900 0.02007 1.17437 0.81389 0.75368 0.46069 0.86998 0.81806 0.91656 -0.03500 0.14421 -0.23401 1.17440 0.81400 0.75329 0.57021 0.91552 0.80113 0.89264 0.08887 0.21674 0.17893 1.17440 0.81397 0.75714 0.56568 0.93008 0.79349 0.88269 0.03608 0.19691 0.12196 1.17442 0.81398 0.76990 0.37256 0.77443 0.86733 0.92527 -0.07275 0.10572 -0.11101 1.17438 0.81403 0.75480 0.56442 0.93755 0.79500 0.88393 0.12103 0.19008 0.12199 1.17438 0.81402 0.75514 0.57016 0.92442 0.79040 0.90112 0.08848 0.18882 0.16322 1.17440 0.81397 0.75507 0.56949 0.89241 0.79573 0.91762 0.09605 0.19716 0.10986 1.17441 0.81401 0.75687 0.56071 0.88263 0.77371 0.94424 0.08538 0.16760 0.18143 1.17441 0.81410 0.75470 0.53493 0.88190 0.79293 0.93258 0.06167 0.16957 0.13399 1.17441 0.81413 0.75584 0.53400 0.88720 0.79882 0.92038 0.07236 0.20897 0.05944 1.17446 0.81412 0.76095 0.53385 0.90028 0.78172 0.90722 0.16565 0.19735 -0.01738 0.51334 0.17859 0.51434 0.24572 0.50957 0.20686 0.50620 0.20504 0.50607 0.20517 0.51698 0.23603 0.50959 0.21066 0.51483 0.24839 0.51459 0.24617 0.51465 0.24634 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br O O O N C C C C C C C C C C C C C C H H H H H H H H H H 0.039518 -0.195670 -0.206084 -0.202135 0.027118 -0.856233 0.588443 0.219212 0.317592 -0.405735 -0.272392 0.380153 -0.357208 -0.370160 -0.321773 -0.340980 -0.250779 -0.225557 -0.218216 0.308069 0.239940 0.283572 0.288761 0.288758 0.246992 0.279754 0.236782 0.239242 0.239018 0.00000 -2.70980995e+00 8.87923068e-01 -1.10096499e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8876 2.2569 -2.7984 7.7694 -138.4486 -118.8822 -113.8733 -7.7517 -1.5211 -1.8359 -14.7139 4.8524 9.8614 -7.7517 -1.5211 -1.8359 -383.8311 54.7884 11.3867 -11.2901 86.0483 -26.2252 -22.3832 30.1041 18.9868 -3.2977 -9683.4039 -1199.5935 -840.4168 379.2545 -293.9571 648.4699 -30.0042 -194.3819 -55.2783 -1518.3513 -1499.1203 -333.7519 43.7737 -84.2999 192.2698 0 -832.1677141 6.056E-9 8.605E-5 -10.9394104,3.607675,7.3317355,-5.7632349,-1.130887,-1.3649673 C01 [X(C14H10Br1N1O3)] -2.7098099 0.8879231 -1.100965 @ 0.000019772 0.000151091 -0.000007725 -0.000059268 0.000038249 -0.000137251 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0.000003318 310.0586999999998 AuxInfo=1/0/N:19,17,18,15,16,10,11,13,14,7,9,12,6,8,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:29BrO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s1;s6;s2s6;s8;s7;s7;s5;s10s12;s11s12;s9;s9;s15;s16;s17s18;s6;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000286444 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H10BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.0586999999998 0 1 AuxInfo=1/0/N:19,17,18,15,16,10,11,13,14,7,9,12,6,8,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:29BrO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s1;s6;s2s6;s8;s7;s7;s5;s10s12;s11s12;s9;s9;s15;s16;s17s18;s6;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11336.inp" -scrdir="/scratch/" chk=000286444-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 000286444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000572 0.000097 0.072600 0.017055 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.498726e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1223.9893172245 211 491 211 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.0586999999998 AuxInfo=1/0/N:19,17,18,15,16,10,11,13,14,7,9,12,6,8,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:29BrO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s1;s6;s2s6;s8;s7;s7;s5;s10s12;s11s12;s9;s9;s15;s16;s17s18;s6;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.629573 0.000000 7.606303 7.335521 0.000000 7.396466 6.766971 2.281056 0.000000 6.831179 6.399990 1.291543 1.290744 0.000000 2.076820 2.440776 6.492408 6.511376 5.795936 0.000000 2.951761 2.913590 5.030319 5.028932 4.293421 1.503505 0.000000 2.894987 1.263713 7.443686 7.207859 6.644147 1.548721 2.597040 0.000000 3.622204 2.411207 8.727277 8.647676 8.019159 2.619466 3.915825 1.498602 0.000000 3.956578 4.146247 4.179455 4.800324 3.776813 2.510673 1.421052 3.716710 4.820805 0.000000 3.507920 2.921788 4.808341 4.183477 3.783226 2.564074 1.422015 3.173946 4.659272 2.453698 0.000000 5.419451 5.055892 2.381159 2.381011 1.484975 4.311064 2.808447 5.199985 6.572512 2.419864 2.427813 0.000000 5.111177 5.085928 2.772594 3.650036 2.493529 3.817331 2.461781 4.907569 6.106593 1.407747 2.842166 1.410618 0.000000 4.763243 4.137166 3.654314 2.778323 2.498005 3.846659 2.453672 4.502882 5.975303 2.829056 1.405779 1.413007 2.470457 0.000000 3.688578 3.711307 9.266024 9.443197 8.685746 3.036963 4.475937 2.574922 1.422606 5.146372 5.478575 7.218404 6.528723 6.791628 0.000000 4.874295 2.817757 9.638633 9.411342 8.883524 3.900226 5.029328 2.495292 1.423620 5.965268 5.554714 7.496721 7.153128 6.809342 2.454015 0.000000 4.956379 4.865926 10.570640 10.805870 10.032614 4.444789 5.867114 3.854715 2.456201 6.463637 6.865211 8.577429 7.839206 8.172476 1.410287 2.825744 0.000000 5.892383 4.224496 10.894532 10.774921 10.200723 5.072355 6.297044 3.801817 2.458199 7.129319 6.924359 8.809609 8.362490 8.184853 2.831099 1.407419 2.451138 0.000000 5.929060 5.074073 11.321342 11.413778 10.723346 5.294012 6.652361 4.335007 2.838011 7.345642 7.492288 9.292556 8.667080 8.789906 2.448885 2.445086 1.414698 1.416327 0.000000 2.548568 3.300182 6.749750 7.110773 6.241640 1.099633 2.153175 2.198533 2.723966 2.574102 3.465816 4.786853 3.981086 4.606762 2.663811 4.094716 3.997261 5.062142 5.024696 0.000000 4.147061 4.639583 4.835129 5.769921 4.656755 2.702785 2.183181 3.950971 4.765740 1.096037 3.447391 3.414360 2.166136 3.925082 4.813469 5.976364 6.031945 6.991168 7.016729 2.294339 0.000000 3.352802 2.479605 5.777719 4.843563 4.664471 2.784616 2.178195 2.990457 4.466740 3.441707 1.091574 3.421665 3.933717 2.169227 5.420209 5.223078 6.768811 6.611340 7.282132 3.843900 4.347932 0.000000 5.992632 6.078769 2.427757 3.972447 2.691045 4.702411 3.462925 5.827151 6.918094 2.192700 3.934604 2.170023 1.092796 3.450763 7.219711 7.973144 8.467477 9.113967 9.336502 4.673818 2.523559 5.026177 0.000000 5.470406 4.650065 3.975245 2.432527 2.693326 4.747030 3.454743 5.225395 6.717009 3.921556 2.187123 2.169755 3.448824 1.092896 7.636619 7.429139 9.006648 8.829475 9.539018 5.594768 5.017559 2.526432 4.333924 0.000000 3.119787 4.080888 8.834950 9.143632 8.318954 2.697291 4.120968 2.832056 2.196138 4.656402 5.257159 6.853409 6.063899 6.535313 1.094862 3.454744 2.162478 3.925399 3.432219 2.088973 4.221569 5.323190 6.702587 7.442728 0.000000 5.241549 2.448862 9.458010 9.027563 8.623499 4.186888 5.077497 2.652353 2.167281 6.097762 5.342850 7.307060 7.150506 6.511638 3.436148 1.094825 3.920301 2.186472 3.446546 4.600418 6.283014 4.910743 8.021827 7.005166 4.349357 0.000000 5.399011 5.837390 11.110651 11.491968 10.651763 5.082228 6.503089 4.744084 3.447196 6.966840 7.599837 9.201570 8.355533 8.890444 2.173400 3.920761 1.095061 3.443520 2.179311 4.471731 6.403829 7.569489 8.901982 9.772215 2.482654 5.015290 0.000000 6.869892 4.871394 11.649106 11.438135 10.928668 6.034808 7.179779 4.667539 3.449613 8.034205 7.693820 9.580490 9.208756 8.909354 3.926172 2.172592 3.443698 1.095073 2.181417 6.090571 7.944964 7.318937 9.966847 9.480198 5.020424 2.523448 4.348714 0.000000 6.925572 6.144523 12.351028 12.490117 11.783822 6.364081 7.728023 5.430442 3.933588 8.373545 8.586755 10.359234 9.696395 9.879952 3.440298 3.437772 2.179417 2.182189 1.095579 6.035764 7.985557 8.373216 10.326701 10.630776 4.332086 4.355338 2.509315 2.513915 0.000000 C14H10BrNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.0586999999998 AuxInfo=1/0/N:19,17,18,15,16,10,11,13,14,7,9,12,6,8,1,5,2,3,4/E:(2,3)(4,5)(6,7)(8,9)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:29BrO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s1;s6;s2s6;s8;s7;s7;s5;s10s12;s11s12;s9;s9;s15;s16;s17s18;s6;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5890715 0.1350114 0.1232499 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= 8911 NPrTT= 45865 LenC2= 7591 LenP2D= 24939. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 211 RedAO= T EigKep= 6.27D-04 NBF= 211 NBsUse= 211 1.00D-06 EigRej= -1.00D+00 NBFU= 211 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -831.751458717936 -831.061396307739 0.690062410197 -829.560561893351 1.500834414388 -831.959857243944 -2.399295350593 -832.116365734868 -0.156508490924 -832.115956053117 0.000409681751 -832.150211083004 -0.034255029886 -832.165876164978 -0.015665081974 -832.167616348128 -0.001740183151 -832.167716929255 -0.000100581127 -832.167737349894 -0.000020420639 -832.167742253639 -0.000004903744 -832.167745031157 -0.000002777518 -832.167746526427 -0.000001495270 -832.167746670559 -0.000000144133 -832.167746685583 -0.000000015023 -832.167746688605 -0.000000003022 -832.167746688952 -0.000000000347 -832.167746688969 -0.000000000017 -832.167746688961 0.000000000008 -832.167746689 20 8.193600175960e+02 -4.383192579290e+03 1.507675497781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=255049166. IVT= 155047 IEndB= 155047 NGot= 402653184 MDV= 152367977 LenX= 152367977 LenY= 152323015 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652679 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=254903005. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 1.06D-14 1.11D-09 XBig12= 7.52D+02 1.19D+01. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 6.07D+02 5.11D+00. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 1.20D+00 1.21D-01. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 1.20D-03 3.86D-03. 78 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 2.12D-07 4.78D-05. 18 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 3.37D-11 1.12D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 8.73D-15 9.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 448 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.834 -7.677 137.266 -13.859 9.223 158.639 516.446 -38.437 259.841 -49.392 30.009 419.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1871.300S 2018-03-27T16:40:16.000+02:00 -18.80456 -18.80433 -18.78383 -14.21504 -10.02382 -9.99469 -9.98408 -9.96098 -9.94714 -9.94695 -9.94650 -9.94345 -9.94134 -9.93910 -9.93865 -9.93574 -9.93400 -9.93364 -1.11367 -0.98120 -0.95838 -0.82962 -0.80786 -0.78657 -0.74463 -0.72012 -0.71492 -0.70474 -0.68614 -0.63594 -0.59188 -0.58945 -0.57258 -0.54742 -0.52438 -0.50070 -0.49299 -0.47259 -0.46646 -0.45723 -0.44512 -0.43046 -0.42791 -0.42442 -0.41427 -0.41125 -0.40800 -0.40196 -0.38719 -0.36745 -0.36300 -0.35056 -0.34130 -0.33957 -0.33099 -0.32684 -0.27727 -0.27418 -0.26901 -0.26220 -0.26062 -0.25796 -0.25471 -0.25297 -0.24224 -0.23173 -0.14847 -0.13305 -0.08885 -0.07069 -0.06538 -0.04320 -0.01625 0.02550 0.04097 0.04380 0.05351 0.07281 0.07937 0.08381 0.08918 0.09580 0.11098 0.11306 0.12346 0.13216 0.13746 0.14207 0.14425 0.15334 0.15466 0.17446 0.18537 0.18641 0.19770 0.20490 0.21481 0.21572 0.24159 0.25075 0.25507 0.26396 0.26883 0.27420 0.27975 0.29373 0.29996 0.30393 0.31305 0.31596 0.31950 0.32741 0.33405 0.33702 0.34812 0.34958 0.35246 0.35813 0.36303 0.36608 0.37220 0.37429 0.38416 0.38841 0.39207 0.39492 0.40294 0.40295 0.40984 0.41896 0.42794 0.43583 0.44319 0.45918 0.46812 0.47393 0.48717 0.49333 0.50412 0.51424 0.53480 0.54447 0.55352 0.56904 0.57312 0.58362 0.59289 0.60002 0.61532 0.62846 0.64024 0.65240 0.67112 0.67549 0.68368 0.69534 0.72197 0.73234 0.75326 0.77283 0.78983 0.82125 0.85306 0.85498 0.87624 0.88672 0.89440 0.90335 0.93318 0.93915 0.96798 0.98318 0.98920 1.01753 1.02295 1.04031 1.05050 1.11359 1.13652 1.16397 1.18238 1.19759 1.25571 1.26879 1.31174 1.33852 1.37593 1.44504 1.46333 1.54040 1.65650 1.73753 6.69948 22.24045 22.33734 22.47072 22.50134 22.52704 22.54262 22.57431 22.58260 22.63701 22.65016 22.66717 22.68731 22.74452 22.74754 31.33797 41.44473 41.52202 41.54939 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br O O O N C C C C C C C C C C C C C C H H H H H H H H H H 0.039529 -0.195665 -0.206076 -0.202132 0.027157 -0.856255 0.588460 0.219306 0.317454 -0.405814 -0.272429 0.380063 -0.357161 -0.370185 -0.321708 -0.340916 -0.250789 -0.225558 -0.218233 0.308087 0.239952 0.283585 0.288751 0.288773 0.247025 0.279722 0.236785 0.239249 0.239023 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O O N C C C C C C C C C C C C C C 0.039529 -0.195665 -0.206076 -0.202132 0.027157 -0.548169 0.588460 0.219306 0.317454 -0.165861 0.011156 0.380063 -0.068410 -0.081411 -0.074683 -0.061195 -0.014004 0.013691 0.020791 0.00000 -2.86632152e+00 -3.81525944e-02 1.06162039e+00 2.98834422e+02 -7.67714617e+00 1.37266102e+02 -1.38586111e+01 9.22253513e+00 1.58638700e+02 -4.4413 -0.0006 -0.0004 0.0001 3.3345 10.0137 19.4767 32.9290 45.5238 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3947 32.9217 45.5230 47.1140 73.1560 84.8060 119.8092 134.4968 149.8044 163.6476 205.1364 272.5179 293.8780 338.0197 393.3968 398.8871 407.4241 422.2606 468.3662 473.0507 504.4644 563.2668 612.1253 616.4943 628.4548 666.1654 673.9452 690.3132 702.5763 744.2938 769.0442 794.2350 813.0642 831.9724 842.2486 855.0365 872.0060 945.9147 981.0130 983.7583 988.7778 991.2188 992.5595 1005.9831 1012.2453 1028.8538 1090.7939 1092.4267 1113.7350 1139.4360 1176.4683 1186.8757 1192.4018 1214.1787 1219.0810 1225.0990 1294.1184 1317.3864 1330.1106 1371.5421 1389.0516 1403.9628 1426.1458 1437.8726 1478.2783 1480.3760 1565.2750 1593.5512 1595.0911 1606.0628 1610.6876 3095.2265 3133.9106 3138.0291 3142.3667 3152.9359 3162.8332 3173.3512 3179.2857 3185.5410 3199.6723 7.9372 7.1799 10.2578 4.8194 5.6550 8.5513 11.7103 9.3154 6.0835 6.2440 9.5594 5.8593 6.8317 7.8504 6.5520 3.0885 2.9704 4.2460 5.2471 4.8465 7.3431 5.1345 6.4931 6.8349 7.1575 4.8698 5.9350 2.5682 2.1070 3.7750 8.1805 2.7211 3.6742 5.3704 1.2630 1.2567 1.9715 1.4339 2.3982 1.7918 3.8899 1.3896 1.6312 3.0641 1.3559 2.0455 1.5786 3.1430 1.3398 1.1888 1.0630 1.3867 1.2067 1.7757 3.0005 5.1070 1.6686 1.4636 1.6308 6.6846 8.8327 7.0915 2.8500 2.2872 2.3515 2.2258 7.4614 7.3873 6.6631 6.2703 6.4180 1.0863 1.0854 1.0907 1.0882 1.0926 1.0962 1.1014 1.0898 1.0947 1.0967 0.0018 0.0046 0.0125 0.0063 0.0178 0.0362 0.0990 0.0993 0.0804 0.0985 0.2370 0.2564 0.3476 0.5285 0.5974 0.2895 0.2905 0.4461 0.6782 0.6390 1.1010 0.9598 1.4335 1.5305 1.6656 1.2733 1.5883 0.7211 0.6128 1.2321 2.8506 1.0113 1.4311 2.1902 0.5279 0.5413 0.8832 0.7559 1.3598 1.0217 2.2407 0.8044 0.9468 1.8270 0.8186 1.2757 1.1066 2.2099 0.9792 0.9093 0.8669 1.1509 1.0108 1.5424 2.6273 4.5161 1.6465 1.4965 1.7000 7.4088 10.0411 8.2357 3.4153 2.7860 3.0277 2.8739 10.7709 11.0527 9.9885 9.5293 9.8101 6.1315 6.2807 6.3279 6.3308 6.3992 6.4610 6.5346 6.4900 6.5449 6.6152 0.2150 1.1234 0.6991 0.4650 0.3068 1.3363 3.0170 2.7893 1.1049 2.2179 2.4856 4.7275 1.9429 5.1462 17.6082 4.3887 0.1686 0.2190 9.3557 0.8753 1.2007 47.8958 1.6174 13.1649 9.9875 19.4741 30.8869 42.4223 24.8074 7.2938 69.8926 51.6153 19.7046 12.1646 0.4887 1.1438 21.3535 2.6090 38.8676 9.6740 8.7940 2.0837 1.0345 6.1368 1.1114 0.7280 10.0800 18.4322 16.6273 18.8522 4.2832 60.2429 55.6014 23.4392 436.8657 31.3113 33.0783 7.0420 33.8862 110.4786 3.3040 8.2002 45.6760 25.7805 3.6177 0.6855 114.8309 20.6791 10.3366 41.9138 7.3299 6.3481 0.4812 8.2075 5.0142 16.1576 13.9971 22.3037 0.7330 1.7498 1.5112 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.11 -0.05 -0.01 0.20 -0.10 -0.10 -0.23 0.04 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