Gaussian 09 GINC-KIMIK2072 CBGUSER 000269247 EM64L-G09RevD.01 28-Feb-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 275.88499999999993 0 1 AuxInfo=1/0/N:11,9,6,7,10,8,1,2,4,5,3/E:(7,8)/CRV:4.3,5.3,9.2,11.1/rA:19BrBrO1N2NCC3CCC3CHHHHHHHH/rB:;;;s4;;s4s6;s1s2s7;s6;s3s5s8;s9;s6;s6;s9;s9;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2025.inp" -scrdir="/scratch/" chk=000269247.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 000269247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 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 3 3 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 6 6 6 7 8 9 9 9 11 11 11 8 8 10 5 7 10 19 7 9 12 13 8 10 11 14 15 16 17 18 1.9276 1.9256 1.1961 1.3832 1.3169 1.4235 1.0165 1.4862 1.539 1.1136 1.1124 1.5291 1.5591 1.5247 1.1087 1.1092 1.0964 1.0964 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 10 7 7 7 9 9 12 4 4 6 1 1 1 2 2 7 6 6 6 11 11 14 3 3 5 9 9 9 16 16 17 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 7 10 19 19 9 12 13 12 13 13 6 8 8 2 7 10 7 10 10 11 14 15 14 15 15 5 8 8 16 17 18 17 18 18 109.5777 114.0719 118.5949 127.3331 111.3356 109.6901 110.2694 109.8023 109.9481 105.6388 125.6183 111.1003 123.2814 112.2298 111.2509 109.2023 111.7088 109.628 102.3439 111.2501 109.7776 109.652 110.0027 110.0422 105.9799 126.1311 130.9651 102.9037 111.8622 111.8696 110.9741 107.4887 107.1785 107.2127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 4 4 19 19 9 9 12 12 13 13 7 7 7 12 12 12 13 13 13 4 4 4 6 6 6 1 1 2 2 7 7 6 6 6 14 14 14 15 15 15 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 7 7 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 19 6 8 3 8 3 8 4 8 4 8 4 8 11 14 15 11 14 15 11 14 15 1 2 10 1 2 10 3 5 3 5 3 5 16 17 18 16 17 18 16 17 18 0.0065 179.895 -179.6045 0.3241 179.7997 -0.3138 -0.0772 179.8093 71.6981 -108.2222 -50.042 130.0376 -165.9783 14.1013 179.6804 57.6845 -58.3594 -58.6446 179.3594 63.3155 57.1716 -64.8244 179.1317 116.0183 -117.701 -0.492 -64.0511 62.2296 179.4386 62.3531 -117.5255 -60.982 119.1395 -179.6705 0.4509 60.2843 -60.3769 179.9296 -177.8504 61.4884 -58.2052 -61.449 177.8897 58.1962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 114 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 19 19 19 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= 3240 NPrTT= 15801 LenC2= 3109 LenP2D= 11098. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 128 RedAO= T EigKep= 2.16D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00439 0.00550 0.00814 0.00931 0.01410 0.02269 0.03087 0.03619 0.04102 0.04838 0.05406 0.05535 0.05568 0.08154 0.08668 0.09635 0.10065 0.11178 0.12080 0.12971 0.13633 0.14918 0.15843 0.16000 0.16023 0.16967 0.17582 0.18412 0.21907 0.22224 0.24049 0.25044 0.26018 0.27018 0.28315 0.29288 0.30302 0.32211 0.32350 0.32680 0.32748 0.33956 0.34084 0.34098 0.34287 0.35730 0.42781 0.44924 0.60158 0.93576 RFO step: Lambda=-3.27457226D-06. 1 2 3 0.00245058 0.00000540 0.00000000 0.00000539 0.00000163 0.00000163 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.80735 3.79942 2.36085 2.68703 2.51367 2.63082 1.92385 2.84190 2.94281 2.09143 2.08933 2.86012 2.96885 2.91420 2.09104 2.09021 2.09029 2.09004 2.08761 1.88061 2.01382 2.06921 2.20015 1.97496 1.90303 1.90249 1.89634 1.91351 1.87063 2.13485 1.93859 2.20969 1.93132 1.94161 1.90544 1.95742 1.91565 1.80815 1.94915 1.90621 1.89488 1.91917 1.92586 1.86650 2.23817 2.26147 1.78350 1.94146 1.94050 1.93623 1.88139 1.88111 1.88052 0.00504 -3.13816 -3.12631 0.00481 3.13952 -0.01170 -0.00032 3.13165 1.20933 -1.92008 -0.90310 2.25067 -2.93988 0.21389 -3.13320 1.02342 -1.00594 -1.01699 3.13964 1.11028 1.02217 -1.10439 -3.13375 2.03356 -2.07605 -0.01141 -1.11906 1.05452 3.11915 1.07475 -2.05703 -1.04494 2.10646 -3.13830 0.01310 1.04314 -1.05386 3.13692 -3.12097 1.06522 -1.02719 -1.06617 3.12001 1.02761 0.00003 0.00006 -0.00063 -0.00001 -0.00040 0.00032 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00031 0.00005 -0.00003 0.00002 0.00002 0.00008 0.00007 0.00005 0.00001 0.00010 -0.00009 -0.00001 0.00010 -0.00004 -0.00007 -0.00001 0.00002 0.00000 0.00006 0.00008 -0.00014 0.00012 0.00002 -0.00004 -0.00009 -0.00001 -0.00001 0.00007 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00010 0.00009 -0.00019 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00022 -0.00017 0.00013 0.00014 -0.00009 0.00019 -0.00014 0.00014 -0.00002 -0.00004 -0.00005 -0.00006 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00007 0.00003 -0.00003 -0.00006 0.00004 -0.00002 0.00020 -0.00009 0.00008 -0.00021 0.00019 -0.00009 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00097 0.00143 0.00022 -0.00160 -0.00028 0.00019 0.00008 -0.00018 0.00015 -0.00007 -0.00005 0.00021 0.00026 0.00012 -0.00006 0.00002 0.00016 0.00015 0.00010 0.00010 0.00063 0.00065 -0.00128 0.00063 -0.00015 -0.00071 -0.00030 0.00021 0.00032 0.00081 -0.00009 -0.00073 -0.00007 0.00022 -0.00006 0.00026 -0.00024 -0.00013 -0.00007 0.00000 -0.00010 -0.00001 0.00006 0.00014 -0.00004 0.00056 -0.00052 0.00000 -0.00009 -0.00016 -0.00004 0.00015 0.00015 -0.00363 -0.00290 0.00101 0.00171 -0.00286 0.00366 -0.00365 0.00287 0.00216 0.00135 0.00224 0.00143 0.00235 0.00153 -0.00053 -0.00047 -0.00057 -0.00053 -0.00047 -0.00057 -0.00020 -0.00014 -0.00024 0.00037 0.00064 0.00041 0.00111 0.00138 0.00115 0.00414 -0.00250 0.00442 -0.00222 0.00430 -0.00234 -0.00028 -0.00017 -0.00020 -0.00033 -0.00023 -0.00025 -0.00014 -0.00003 -0.00006 -0.00158 -0.00214 -0.00104 0.00165 -0.00024 0.00069 -0.00009 0.00008 -0.00033 0.00013 0.00007 0.00075 0.00001 -0.00035 0.00015 0.00003 -0.00007 -0.00006 -0.00004 0.00020 -0.00064 -0.00095 0.00158 -0.00053 0.00009 0.00064 0.00055 -0.00008 -0.00069 -0.00037 0.00000 0.00038 0.00095 -0.00027 -0.00005 -0.00085 0.00005 0.00013 0.00033 -0.00004 0.00014 0.00006 -0.00011 -0.00041 0.00006 -0.00033 0.00029 0.00011 0.00024 0.00012 0.00004 -0.00026 -0.00027 -0.00219 -0.00242 0.00241 0.00284 -0.00193 0.00054 -0.00167 0.00079 -0.00324 -0.00374 -0.00365 -0.00415 -0.00324 -0.00374 0.00051 0.00025 0.00068 0.00067 0.00041 0.00084 0.00011 -0.00015 0.00028 -0.00261 -0.00220 -0.00250 -0.00216 -0.00175 -0.00204 0.00386 0.00135 0.00269 0.00018 0.00360 0.00108 0.00056 0.00028 0.00038 0.00077 0.00049 0.00059 0.00024 -0.00004 0.00006 -0.00061 -0.00071 -0.00082 0.00004 -0.00052 0.00088 -0.00001 -0.00011 -0.00019 0.00006 0.00002 0.00096 0.00026 -0.00023 0.00009 0.00006 0.00010 0.00009 0.00006 0.00031 -0.00001 -0.00030 0.00031 0.00009 -0.00006 -0.00008 0.00024 0.00014 -0.00037 0.00044 -0.00008 -0.00035 0.00088 -0.00005 -0.00011 -0.00059 -0.00020 0.00000 0.00026 -0.00005 0.00004 0.00005 -0.00006 -0.00027 0.00003 0.00024 -0.00022 0.00011 0.00016 -0.00004 0.00000 -0.00012 -0.00012 -0.00581 -0.00532 0.00342 0.00455 -0.00479 0.00420 -0.00532 0.00366 -0.00107 -0.00239 -0.00141 -0.00272 -0.00089 -0.00221 -0.00002 -0.00022 0.00011 0.00014 -0.00006 0.00027 -0.00008 -0.00029 0.00004 -0.00224 -0.00156 -0.00209 -0.00105 -0.00037 -0.00090 0.00800 -0.00115 0.00711 -0.00204 0.00790 -0.00126 0.00029 0.00011 0.00019 0.00044 0.00026 0.00034 0.00010 -0.00007 0.00000 3.80674 3.79872 2.36003 2.68707 2.51315 2.63170 1.92384 2.84180 2.94262 2.09149 2.08935 2.86108 2.96912 2.91397 2.09113 2.09027 2.09039 2.09013 2.08767 1.88091 2.01382 2.06891 2.20046 1.97505 1.90298 1.90242 1.89658 1.91365 1.87026 2.13529 1.93851 2.20934 1.93220 1.94156 1.90533 1.95683 1.91545 1.80815 1.94941 1.90616 1.89492 1.91922 1.92581 1.86623 2.23819 2.26171 1.78328 1.94157 1.94066 1.93619 1.88139 1.88100 1.88041 -0.00077 3.13970 -3.12289 0.00936 3.13474 -0.00750 -0.00564 3.13531 1.20826 -1.92247 -0.90451 2.24795 -2.94077 0.21168 -3.13322 1.02320 -1.00583 -1.01684 3.13958 1.11055 1.02208 -1.10468 -3.13371 2.03132 -2.07761 -0.01350 -1.12011 1.05415 3.11826 1.08276 -2.05818 -1.03783 2.10441 -3.13040 0.01184 1.04343 -1.05375 3.13711 -3.12053 1.06548 -1.02685 -1.06607 3.11994 1.02761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000629 0.000116 0.009812 0.002451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.117197e-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 1 2 3 4 4 5 5 6 6 6 6 7 8 9 9 9 11 11 11 8 8 10 5 7 10 19 7 9 12 13 8 10 11 14 15 16 17 18 2.0148 2.0106 1.2493 1.4219 1.3302 1.3922 1.0181 1.5039 1.5573 1.1067 1.1056 1.5135 1.571 1.5421 1.1065 1.1061 1.1061 1.106 1.1047 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 5 4 4 10 7 7 7 9 9 12 4 4 6 1 1 1 2 2 7 6 6 6 11 11 14 3 3 5 9 9 9 16 16 17 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 7 10 19 19 9 12 13 12 13 13 6 8 8 2 7 10 7 10 10 11 14 15 14 15 15 5 8 8 16 17 18 17 18 18 107.7508 115.3837 118.5568 126.0595 113.1568 109.0358 109.0049 108.6521 109.6361 107.1794 122.3178 111.0733 126.6058 110.6564 111.2462 109.1738 112.1518 109.7584 103.5992 111.678 109.2179 108.5689 109.9602 110.3437 106.9426 128.2376 129.5728 102.187 111.2373 111.1827 110.9381 107.7957 107.7799 107.7461 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 7 7 5 5 4 4 19 19 9 9 12 12 13 13 7 7 7 12 12 12 13 13 13 4 4 4 6 6 6 1 1 2 2 7 7 6 6 6 14 14 14 15 15 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 7 7 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 19 6 8 3 8 3 8 4 8 4 8 4 8 11 14 15 11 14 15 11 14 15 1 2 10 1 2 10 3 5 3 5 3 5 16 17 18 16 17 18 16 17 0.2889 180.1964 -179.1245 0.2754 179.8813 -0.6701 -0.0182 179.4304 69.2897 -110.0127 -51.7438 128.9537 -168.4426 12.255 -179.5193 58.6379 -57.636 -58.269 179.8881 63.6143 58.5659 -63.2769 -179.5508 116.5144 -118.9487 -0.6539 -64.1173 60.4196 178.7144 61.5788 -117.8593 -59.8707 120.6912 -179.8112 0.7507 59.7675 -60.3816 179.7324 -178.8185 61.0323 -58.8536 -61.0873 178.7636 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.88499999999993 AuxInfo=1/0/N:11,9,6,7,10,8,1,2,4,5,3/E:(7,8)/CRV:4.3,5.3,9.2,11.1/rA:19BrBrO1N2NCC3CCC3CHHHHHHHH/rB:;;;s4;;s4s6;s1s2s7;s6;s3s5s8;s9;s6;s6;s9;s9;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.198756 0.000000 3.386360 3.384691 0.000000 3.738142 3.758607 3.495735 0.000000 3.725420 3.746342 2.337707 1.383203 0.000000 3.475595 3.466639 5.004148 2.494565 3.648040 0.000000 2.861917 2.867771 3.588099 1.316924 2.206422 1.486219 0.000000 1.927630 1.925564 2.511227 2.349955 2.334163 2.653512 1.529094 0.000000 4.816745 3.798226 5.823007 3.186002 4.363963 1.538954 2.498309 3.627600 0.000000 2.850143 2.855750 1.196065 2.354985 1.423530 3.849556 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0.34579 -0.63085 -0.00135 -0.04139 -0.03453 -0.33836 -0.20444 0.22100 -0.08118 -0.42877 0.12193 0.07729 -0.05596 -0.01412 -0.22347 0.01639 -0.06374 -0.21937 -0.28188 0.31034 0.24151 -0.34043 0.27886 -0.00361 -0.31203 0.17567 -0.10974 0.22680 0.24541 0.23343 -0.82324 -0.25760 -0.66833 -0.83174 -0.51247 -0.05779 -0.88607 2.92877 0.72253 0.38651 -0.06219 0.20550 -0.30821 0.02032 0.63396 0.21881 0.05266 0.30009 0.31382 0.06082 0.68814 -0.51479 -0.57953 -0.09745 0.07682 -0.43089 -0.02150 0.03861 -0.01835 -0.00609 0.00620 0.00175 0.00057 -0.04589 0.01453 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 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21788 0.77648 1.36249 1.17858 1.10148 0.50411 0.35026 0.27621 0.02340 0.02340 0.01958 1.21777 0.77801 1.36798 1.25613 1.02148 0.50729 0.41024 0.21421 0.02718 0.02546 0.01921 1.13246 0.85918 0.97907 0.82710 1.08482 1.30285 1.01953 0.19096 0.40941 0.32207 1.15996 0.83007 0.90674 0.79224 0.86701 1.10942 0.87615 0.01194 0.18334 0.24962 1.15921 0.83113 0.83559 0.70956 0.92065 0.99743 1.17152 0.12340 0.22044 0.43957 1.17423 0.81419 0.72385 0.66054 0.85421 0.93119 0.90709 0.04372 0.19271 0.14369 1.17441 0.81400 0.76878 0.31176 0.91267 0.83129 0.80812 -0.16182 -0.03230 0.19422 1.17452 0.81379 0.70044 1.05425 0.92204 0.83095 0.76901 0.22871 0.22289 0.20907 1.17429 0.81427 0.72648 0.60664 0.85655 0.92208 0.88067 0.04688 0.18941 0.13644 1.17450 0.81410 0.79121 0.14011 0.88825 0.84942 0.76849 0.05800 0.06094 0.14105 1.17422 0.81435 0.72637 0.67577 0.87992 0.91942 0.92347 0.14212 0.21842 0.22458 0.50565 0.26075 0.50707 0.25889 0.51271 0.26469 0.51196 0.26335 0.51410 0.27001 0.51463 0.26654 0.51397 0.25781 0.48578 0.16021 -2.7231 0.9520 0.5416 2.9351 -89.4854 -80.3282 -82.4099 5.9370 2.7037 -1.2335 -5.4109 3.7463 1.6646 5.9370 2.7037 -1.2335 -58.5865 101.7350 7.2409 12.6914 42.7462 13.5917 -6.1909 22.9854 2.2098 -1.9057 -2112.0119 -790.4558 -566.0432 64.7888 12.6462 102.6444 -17.8434 -19.5864 -0.8933 -439.2939 -423.5861 -219.7599 -4.8842 0.5907 9.7456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.88499999999993 AuxInfo=1/0/N:11,9,6,7,10,8,1,2,4,5,3/E:(7,8)/CRV:4.3,5.3,9.2,11.1/rA:19BrBrO1N2NCC3CCC3CHHHHHHHH/rB:;;;s4;;s4s6;s1s2s7;s6;s3s5s8;s9;s6;s6;s9;s9;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.310530 0.000000 3.460786 3.458369 0.000000 3.815309 3.848081 3.582542 0.000000 3.778543 3.812581 2.377356 1.421913 0.000000 3.586983 3.569911 5.098814 2.483928 3.672042 0.000000 2.925753 2.937331 3.652163 1.330177 2.223622 1.503870 0.000000 2.014764 2.010568 2.555328 2.346881 2.308626 2.695715 1.513512 0.000000 4.975544 3.966533 5.959736 3.188965 4.413110 1.557268 2.555119 3.718867 0.000000 2.933709 2.940442 1.249307 2.378474 1.392168 3.898946 2.424271 1.571048 4.779324 0.000000 5.957371 5.152377 7.413821 4.599711 5.891154 2.564650 3.913773 5.039436 1.542128 6.234668 0.000000 3.991379 4.610334 5.695002 2.745446 4.042542 1.106739 2.138273 3.439090 2.179994 4.478204 2.779806 0.000000 3.198933 3.371460 5.330173 3.360042 4.344084 1.105624 2.137043 2.782051 2.191954 4.240876 2.797105 1.780481 0.000000 5.035008 3.291576 5.720586 3.519645 4.496643 2.187211 2.795430 3.590408 1.106530 4.649061 2.183481 3.091979 2.540783 0.000000 5.549516 4.539652 6.038978 2.919257 4.184623 2.178431 2.777336 4.099814 1.106094 4.843981 2.188060 2.518919 3.093622 1.777974 0.000000 6.236244 5.942109 7.860738 4.774408 6.155420 2.827584 4.228371 5.500063 2.199426 6.638410 1.106133 2.587907 3.156477 3.110270 2.553652 0.000000 5.776058 5.043253 7.611352 5.160528 6.367118 2.831596 4.235675 5.124272 2.198639 6.490878 1.106003 3.149431 2.611717 2.546846 3.112778 1.787335 0.000000 6.932970 5.726065 8.109265 5.299050 6.558165 3.529274 4.739508 5.844791 2.194574 6.953753 1.104715 3.794045 3.814054 2.528587 2.534377 1.786115 1.785625 0.000000 4.673829 4.717386 2.769174 2.107667 1.018058 4.545093 3.166271 3.310554 5.172024 2.154785 6.643030 4.801628 5.297935 5.286739 4.768927 6.846474 7.212907 7.244103 0.000000 0.6430897 0.4269226 0.4087752 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= 127 127 127 127 127 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3240 NPrTT= 15801 LenC2= 3103 LenP2D= 11046. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 128 RedAO= T EigKep= 2.25D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -444.106464333051 -443.584748276260 0.521716056792 -444.048116955883 -0.463368679623 -444.302948789685 -0.254831833802 -444.299269362114 0.003679427571 -444.328875477915 -0.029606115801 -444.337760269086 -0.008884791171 -444.338033502417 -0.000273233331 -444.338049102463 -0.000015600046 -444.338052395418 -0.000003292954 -444.338052647478 -0.000000252061 -444.338052653855 -0.000000006376 -444.338052655065 -0.000000001211 -444.338052655232 -0.000000000167 -444.338052655239 -0.000000000007 -444.338052655 15 4.250637782825e+02 -2.144000334324e+03 7.154305126610e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227452. IVT= 69276 IEndB= 69276 NGot= 402653184 MDV= 368499013 LenX= 368499013 LenY= 368482188 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.07133484e+00 3.74555943e-01 2.13065909e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.006917464 -0.018123860 0.021912627 -0.004719593 -0.014575478 -0.025431990 0.075336328 -0.018186074 -0.021691367 -0.021405496 0.010375136 0.007227009 0.010949003 -0.014148473 -0.004961249 -0.004630844 0.000891055 0.009181476 0.011338518 -0.013120536 0.000515509 -0.005411176 0.030198510 0.004303110 -0.002745020 0.004295829 -0.006347411 -0.061402972 0.033184371 0.019572086 -0.006073767 -0.000051174 -0.002716242 0.000213501 0.000095326 -0.004202104 0.001817351 0.003750503 -0.002230206 0.000057103 -0.000307318 0.001657708 0.001111142 -0.001503911 0.001663233 -0.001304411 0.002855105 0.005796163 0.000757624 -0.006465751 0.000649150 -0.003633995 0.001309099 -0.004072339 0.002829241 -0.000472358 -0.000825162 0.075336328 0.016799008 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -444.349359739468 -444.349488210663 -0.000128471195 -444.349483655481 0.000004555182 -444.349489742449 -0.000006086968 -444.349489891667 -0.000000149217 -444.349489985638 -0.000000093971 -444.349489988711 -0.000000003073 -444.349489989416 -0.000000000705 -444.349489989557 -0.000000000141 -444.349489989559 -0.000000000002 -444.349489990 10 4.245802205995e+02 -2.126378944421e+03 7.069235622185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227452. IVT= 69276 IEndB= 69276 NGot= 402653184 MDV= 368499013 LenX= 368499013 LenY= 368482188 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= 8256 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 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 -18.780559 -14.085634 -14.074980 -10.045619 -10.041826 -9.983514 -9.924993 -9.909299 -9.893537 -1.005585 -0.962967 -0.819215 -0.792272 -0.752293 -0.726784 -0.693190 -0.650403 -0.575604 -0.561160 -0.532332 -0.493598 -0.453347 -0.423575 -0.420689 -0.416881 -0.393213 -0.382197 -0.376610 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4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21991 0.77321 1.35765 1.17693 1.09073 0.51601 0.37372 0.29673 0.02396 0.02275 0.01846 1.21974 0.77482 1.37134 1.23840 1.01838 0.52452 0.41896 0.24260 0.02808 0.02475 0.01776 1.13256 0.85909 0.98285 0.85314 1.04594 1.29968 1.01741 0.21310 0.42698 0.34102 1.16010 0.82992 0.91642 0.82423 0.84174 1.09306 0.87145 0.03288 0.17655 0.25658 1.15922 0.83112 0.83678 0.70646 0.91570 1.00231 1.16569 0.13605 0.21235 0.43727 1.17425 0.81419 0.72482 0.66386 0.84091 0.93537 0.90761 0.04197 0.19335 0.14248 1.17445 0.81400 0.77266 0.32881 0.91524 0.83311 0.79125 -0.16612 -0.05483 0.18954 1.17470 0.81376 0.70724 1.06171 0.90857 0.80521 0.73352 0.18801 0.20310 0.24452 1.17431 0.81428 0.72646 0.61544 0.84712 0.92236 0.87882 0.04738 0.18788 0.14105 1.17453 0.81417 0.79024 0.15662 0.87543 0.84506 0.76366 0.04712 0.06962 0.14559 1.17425 0.81438 0.72512 0.68562 0.87115 0.91495 0.91817 0.14179 0.21743 0.22166 0.50793 0.25891 0.50947 0.25609 0.51337 0.26392 0.51295 0.26312 0.51029 0.27740 0.51068 0.27323 0.51047 0.26312 0.48443 0.15861 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br O N N C C C C C C H H H H H H H H 0.129932 0.120650 -0.171790 -0.002921 -0.402944 -0.438817 0.401898 -0.840320 -0.355115 0.317941 -0.684535 0.233167 0.234440 0.222714 0.223931 0.212312 0.216096 0.226410 0.356954 0.00000 -1.28253863e+00 4.82736895e-01 2.44570348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2599 1.2270 0.6216 3.5382 -90.8499 -80.1483 -82.7077 6.0144 2.8171 -0.9571 -6.2813 4.4204 1.8609 6.0144 2.8171 -0.9571 -77.7437 107.3396 5.9419 9.5087 43.7269 13.3070 -9.3929 24.0440 1.6136 -1.8432 -2224.1877 -818.9141 -597.4033 78.2465 14.0824 119.6490 -15.0432 -22.7306 0.6584 -460.1861 -444.7153 -227.5992 -4.5473 -0.0992 13.0899 0 -444.34949 7.181E-9 2.652E-4 -4.6699573,3.2864221,1.3835352,4.4715431,2.0944283,-0.7115515 C01 [X(C6H8Br2N2O1)] -1.2825386 0.4827369 0.2445703 @ 0.000029420 0.000048686 0.000072125 -0.000054045 0.000040268 -0.000089273 -0.000692367 0.000129266 -0.000219744 -0.000004259 -0.000355442 0.000375103 -0.000355146 0.000153414 -0.000379805 -0.000014760 0.000015297 -0.000209860 -0.000189732 0.000685158 -0.000142817 0.000097799 -0.000326941 -0.000112772 -0.000102974 -0.000041104 0.000116163 0.001199806 -0.000425823 0.000696800 0.000109589 0.000053847 -0.000051879 0.000042213 -0.000032525 0.000023360 0.000046375 0.000012517 0.000003796 0.000017785 0.000010649 -0.000015631 0.000009341 0.000018202 -0.000015733 -0.000034625 0.000036992 0.000066411 -0.000020362 -0.000067839 0.000010318 -0.000033335 0.000019935 -0.000037057 -0.000050724 0.000025442 -0.000089503 275.88499999999993 AuxInfo=1/0/N:11,9,6,7,10,8,1,2,4,5,3/E:(7,8)/CRV:4.3,5.3,9.2,11.1/rA:19BrBrO1N2NCC3CCC3CHHHHHHHH/rB:;;;s4;;s4s6;s1s2s7;s6;s3s5s8;s9;s6;s6;s9;s9;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000269247 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H8Br2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.88499999999993 0 1 AuxInfo=1/0/N:11,9,6,7,10,8,1,2,4,5,3/E:(7,8)/CRV:4.3,5.3,9.2,11.1/rA:19BrBrO1N2NCC3CCC3CHHHHHHHH/rB:;;;s4;;s4s6;s1s2s7;s6;s3s5s8;s9;s6;s6;s9;s9;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24801.inp" -scrdir="/scratch/" chk=000269247-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 000269247 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 14.0030740 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 3 3 0 2 2 0 0 0 0 0 0 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 (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| 0.001196 0.000271 0.115886 0.038367 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.848490e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 550.5256742134 128 286 128 40 40 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.88499999999993 AuxInfo=1/0/N:11,9,6,7,10,8,1,2,4,5,3/E:(7,8)/CRV:4.3,5.3,9.2,11.1/rA:19BrBrO1N2NCC3CCC3CHHHHHHHH/rB:;;;s4;;s4s6;s1s2s7;s6;s3s5s8;s9;s6;s6;s9;s9;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.310530 0.000000 3.460786 3.458369 0.000000 3.815309 3.848082 3.582542 0.000000 3.778543 3.812581 2.377356 1.421914 0.000000 3.586983 3.569911 5.098814 2.483928 3.672042 0.000000 2.925753 2.937332 3.652163 1.330177 2.223622 1.503870 0.000000 2.014764 2.010567 2.555327 2.346882 2.308626 2.695716 1.513512 0.000000 4.975544 3.966533 5.959736 3.188965 4.413110 1.557268 2.555119 3.718867 0.000000 2.933709 2.940442 1.249308 2.378474 1.392167 3.898945 2.424270 1.571048 4.779323 0.000000 5.957371 5.152377 7.413821 4.599711 5.891154 2.564650 3.913773 5.039436 1.542128 6.234668 0.000000 3.991379 4.610334 5.695002 2.745446 4.042542 1.106739 2.138272 3.439090 2.179994 4.478203 2.779806 0.000000 3.198933 3.371460 5.330174 3.360042 4.344085 1.105624 2.137044 2.782052 2.191954 4.240876 2.797105 1.780481 0.000000 5.035008 3.291576 5.720586 3.519645 4.496643 2.187211 2.795430 3.590408 1.106530 4.649061 2.183481 3.091979 2.540782 0.000000 5.549516 4.539652 6.038978 2.919257 4.184623 2.178431 2.777336 4.099814 1.106094 4.843980 2.188059 2.518919 3.093622 1.777973 0.000000 6.236243 5.942109 7.860738 4.774408 6.155420 2.827584 4.228371 5.500063 2.199426 6.638410 1.106134 2.587907 3.156477 3.110270 2.553653 0.000000 5.776058 5.043253 7.611351 5.160528 6.367117 2.831596 4.235674 5.124272 2.198639 6.490877 1.106003 3.149431 2.611716 2.546845 3.112778 1.787335 0.000000 6.932969 5.726065 8.109264 5.299049 6.558164 3.529274 4.739508 5.844791 2.194573 6.953753 1.104714 3.794045 3.814054 2.528587 2.534376 1.786115 1.785625 0.000000 4.673828 4.717386 2.769174 2.107667 1.018057 4.545093 3.166271 3.310553 5.172024 2.154784 6.643030 4.801629 5.297935 5.286739 4.768927 6.846474 7.212907 7.244103 0.000000 C6H8Br2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.88499999999993 AuxInfo=1/0/N:11,9,6,7,10,8,1,2,4,5,3/E:(7,8)/CRV:4.3,5.3,9.2,11.1/rA:19BrBrO1N2NCC3CCC3CHHHHHHHH/rB:;;;s4;;s4s6;s1s2s7;s6;s3s5s8;s9;s6;s6;s9;s9;s11;s11;s11;s5;/rC:;;;;;;;;;;;;;;;;;;; 0.6430897 0.4269226 0.4087753 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= 3240 NPrTT= 15801 LenC2= 3103 LenP2D= 11046. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 128 RedAO= T EigKep= 2.25D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -444.115498016666 -444.060725025518 0.054772991148 -444.109704902745 -0.048979877227 -443.944916269291 0.164788633454 -444.342149748291 -0.397233479001 -444.346423704429 -0.004273956138 -444.348700780418 -0.002277075989 -444.349467850888 -0.000767070470 -444.349528490444 -0.000060639556 -444.349570396429 -0.000041905985 -444.349573263887 -0.000002867458 -444.349573748618 -0.000000484731 -444.349573835177 -0.000000086560 -444.349573851006 -0.000000015829 -444.349573851752 -0.000000000745 -444.349573851756 -0.000000000005 -444.349573851767 -0.000000000010 -444.349573852 17 4.245801088025e+02 -2.126378531644e+03 7.069231747764e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227660. IVT= 69484 IEndB= 69484 NGot= 402653184 MDV= 368498805 LenX= 368498805 LenY= 368481980 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652862 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164030. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.87D-15 1.67D-09 XBig12= 2.26D+02 8.14D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.87D-15 1.67D-09 XBig12= 1.42D+02 2.40D+00. 57 vectors produced by pass 2 Test12= 5.87D-15 1.67D-09 XBig12= 4.99D-01 8.19D-02. 57 vectors produced by pass 3 Test12= 5.87D-15 1.67D-09 XBig12= 5.84D-04 3.12D-03. 39 vectors produced by pass 4 Test12= 5.87D-15 1.67D-09 XBig12= 8.78D-08 3.92D-05. 6 vectors produced by pass 5 Test12= 5.87D-15 1.67D-09 XBig12= 1.93D-11 5.76D-07. 3 vectors produced by pass 6 Test12= 5.87D-15 1.67D-09 XBig12= 4.55D-15 8.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 276 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.470 -3.478 107.266 3.391 -1.086 110.065 206.966 -4.350 206.926 5.837 -7.734 220.046 (Enter /mnt/data/applications/G09/g09/l716.exe) PT595.300S 2018-02-28T16:15:34.000+01:00 -18.78056 -14.08564 -14.07498 -10.04563 -10.04183 -9.98352 -9.92499 -9.90930 -9.89354 -1.00559 -0.96297 -0.81922 -0.79228 -0.75230 -0.72679 -0.69320 -0.65041 -0.57561 -0.56116 -0.53233 -0.49360 -0.45335 -0.42358 -0.42069 -0.41688 -0.39322 -0.38220 -0.37662 -0.35388 -0.34270 -0.32440 -0.31206 -0.30197 -0.30138 -0.28284 -0.27333 -0.27257 -0.26539 -0.23640 -0.23463 -0.13608 -0.10799 -0.04182 -0.00151 0.02188 0.02585 0.04120 0.05132 0.05809 0.06375 0.06753 0.07216 0.09304 0.10351 0.11907 0.12965 0.14266 0.15472 0.16527 0.16928 0.18039 0.18783 0.20271 0.21527 0.22808 0.23613 0.26115 0.26776 0.28778 0.30473 0.30966 0.31627 0.32181 0.33233 0.35118 0.37178 0.37623 0.38749 0.39529 0.40388 0.42531 0.43176 0.43465 0.45610 0.46293 0.46894 0.47324 0.48567 0.49602 0.51443 0.52884 0.54130 0.59365 0.60557 0.65162 0.66627 0.70548 0.75097 0.77928 0.80329 0.81982 0.86358 0.90287 0.95371 0.99241 1.00153 1.03709 1.05529 1.07454 1.11170 1.12715 1.17572 1.21060 1.26084 1.37943 1.42165 1.65128 6.97900 7.15437 22.35675 22.42603 22.53230 22.59216 22.63758 22.65494 31.38592 31.47291 41.51958 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br O N N C C C C C C H H H H H H H H 0.129897 0.120574 -0.171753 -0.002909 -0.402976 -0.438645 0.401883 -0.840202 -0.355238 0.317901 -0.684507 0.233138 0.234387 0.222747 0.223930 0.212305 0.216087 0.226414 0.356966 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O N N C C C C C C 0.129897 0.120574 -0.171753 -0.002909 -0.046010 0.028880 0.401883 -0.840202 0.091439 0.317901 -0.029700 0.00000 -1.31548188e+00 -4.53261545e-01 4.56083229e-02 1.23470131e+02 -3.47817665e+00 1.07266177e+02 3.39127661e+00 -1.08638456e+00 1.10065132e+02 -13.6128 -0.0006 -0.0005 -0.0004 5.1569 8.3750 16.6637 50.4803 67.0529 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 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 7.9135 50.4710 66.9895 86.6909 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